Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6692. 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 27-Nov-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt _berny_dielsalders_partb_finalfinal.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.17879 0.44481 0.00003 C -1.74169 0.22545 0.27438 C -2.68993 2.84903 0.27446 C -3.65473 1.76143 0.00075 H -4.03467 -0.27684 0.02642 H -4.77421 1.76899 0.02754 C -1.02313 1.28045 -1.51744 H 0.09659 1.27348 -1.53083 H -1.37363 0.741 -2.43403 C -1.46377 2.49701 -1.51791 H -0.60801 3.21912 -1.53258 H -2.07907 2.68634 -2.43418 H -3.01935 3.86703 0.28227 H -1.34406 -0.7679 0.28217 H -2.34956 3.02333 1.2738 H -1.36919 0.30793 1.27405 Add virtual bond connecting atoms C7 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C10 and C3 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4794 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.07 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4794 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.07 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.07 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.2939 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1198 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0076 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 129.9795 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 110.2558 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.459 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.0 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.0 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 109.2535 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 127.608 calculate D2E/DX2 analytically ! ! A9 A(14,2,16) 86.2953 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 95.4575 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 120.0 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 120.0 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 109.2546 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 127.5666 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 86.3392 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0191 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 110.2561 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 129.9832 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4716 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.4757 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.8738 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 107.4686 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.2652 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.2461 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.8741 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 109.4759 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 109.4711 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.2468 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.266 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 107.4672 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -64.0775 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.9671 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 75.6563 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 132.6428 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 16.6874 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -87.6234 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0591 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -166.409 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 166.468 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 178.7553 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -63.6799 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 57.5272 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -56.8135 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 60.7513 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -178.0417 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 43.7118 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) 161.2765 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,10) -77.5164 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,1) 64.0135 calculate D2E/DX2 analytically ! ! D21 D(10,3,4,6) -132.6343 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,1) 179.9691 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,6) -16.6787 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,1) -75.6599 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,6) 87.6923 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -57.6172 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,11) -178.8255 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,12) 63.6118 calculate D2E/DX2 analytically ! ! D29 D(13,3,10,7) 177.9521 calculate D2E/DX2 analytically ! ! D30 D(13,3,10,11) 56.7438 calculate D2E/DX2 analytically ! ! D31 D(13,3,10,12) -60.819 calculate D2E/DX2 analytically ! ! D32 D(15,3,10,7) 77.3871 calculate D2E/DX2 analytically ! ! D33 D(15,3,10,11) -43.8212 calculate D2E/DX2 analytically ! ! D34 D(15,3,10,12) -161.384 calculate D2E/DX2 analytically ! ! D35 D(2,7,10,3) 0.0608 calculate D2E/DX2 analytically ! ! D36 D(2,7,10,11) 120.8053 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,12) -120.6898 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,3) -120.6899 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,11) 0.0545 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,12) 118.5594 calculate D2E/DX2 analytically ! ! D41 D(9,7,10,3) 120.8043 calculate D2E/DX2 analytically ! ! D42 D(9,7,10,11) -118.4513 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,12) 0.0536 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.178793 0.444810 0.000032 2 6 0 -1.741694 0.225445 0.274379 3 6 0 -2.689929 2.849033 0.274465 4 6 0 -3.654734 1.761426 0.000749 5 1 0 -4.034669 -0.276842 0.026420 6 1 0 -4.774206 1.768990 0.027535 7 6 0 -1.023132 1.280454 -1.517443 8 1 0 0.096588 1.273484 -1.530829 9 1 0 -1.373629 0.741001 -2.434030 10 6 0 -1.463768 2.497010 -1.517911 11 1 0 -0.608010 3.219123 -1.532579 12 1 0 -2.079072 2.686336 -2.434183 13 1 0 -3.019353 3.867030 0.282266 14 1 0 -1.344060 -0.767896 0.282175 15 1 0 -2.349562 3.023327 1.273800 16 1 0 -1.369194 0.307930 1.274049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479406 0.000000 3 C 2.468723 2.789688 0.000000 4 C 1.400000 2.468569 1.479411 0.000000 5 H 1.119822 2.360404 3.411883 2.073535 0.000000 6 H 2.073536 3.411684 2.360440 1.119818 2.175395 7 C 2.765484 2.200000 2.906817 3.075967 3.725323 8 H 3.709226 2.781446 3.675066 4.081205 4.679296 9 H 3.044832 2.781501 3.675920 3.488962 3.764432 10 C 3.075222 2.906811 2.200000 2.765456 4.085186 11 H 4.081009 3.675928 2.781503 3.709246 5.137532 12 H 3.487008 3.675067 2.781436 3.044185 4.319647 13 H 3.437539 3.859225 1.070000 2.217325 4.274108 14 H 2.217320 1.070000 3.859222 3.437424 2.746984 15 H 2.993136 3.032572 1.070000 2.217325 3.909816 16 H 2.217320 1.070000 3.033267 2.992931 3.000549 6 7 8 9 10 6 H 0.000000 7 C 4.086095 0.000000 8 H 5.137962 1.119822 0.000000 9 H 4.322035 1.119817 1.805782 0.000000 10 C 3.725240 1.293897 1.982900 1.982667 0.000000 11 H 4.679106 1.982673 2.069293 2.745884 1.119814 12 H 3.763685 1.982908 2.746943 2.069294 1.119820 13 H 2.747029 3.730178 4.441045 4.456314 2.745440 14 H 4.273936 2.745425 3.087018 3.107316 3.730181 15 H 3.000906 3.547966 4.112365 4.462002 2.975784 16 H 3.909296 2.976237 3.308799 3.733285 3.549092 11 12 13 14 15 11 H 0.000000 12 H 1.805762 0.000000 13 H 3.086750 3.107614 0.000000 14 H 4.442006 4.455397 4.928402 0.000000 15 H 3.308641 3.733077 1.464102 4.045705 0.000000 16 H 4.114803 4.462255 4.046461 1.463505 2.886953 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 1.239242 0.700109 -0.440415 2 6 0 0.411431 1.394890 0.569857 3 6 0 0.411694 -1.394799 0.570090 4 6 0 1.239854 -0.699891 -0.439818 5 1 0 2.077027 1.087900 -1.074240 6 1 0 2.077973 -1.087495 -1.073309 7 6 0 -1.514082 0.646752 -0.186907 8 1 0 -2.344191 1.033883 0.457336 9 1 0 -1.684072 1.034875 -1.223465 10 6 0 -1.513585 -0.647145 -0.187746 11 1 0 -2.344102 -1.035408 0.455274 12 1 0 -1.682286 -1.034418 -1.224837 13 1 0 0.388313 -2.464157 0.598822 14 1 0 0.387807 2.464245 0.598520 15 1 0 0.737750 -1.442937 1.588063 16 1 0 0.738459 1.444016 1.587471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3384575 3.4228895 2.3567789 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 139.5870059203 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) = 0.291815878099 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0138 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=1.62D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.86D-03 Max=3.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.20D-04 Max=6.85D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.09D-04 Max=9.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.87D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.90D-06 Max=3.24D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.77D-07 Max=7.12D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.15D-07 Max=9.30D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=1.62D-08 Max=9.02D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.05D-09 Max=1.21D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.32376 -1.21843 -1.06437 -0.92027 -0.76293 Alpha occ. eigenvalues -- -0.69338 -0.60232 -0.57579 -0.51542 -0.51387 Alpha occ. eigenvalues -- -0.46948 -0.46832 -0.44404 -0.40349 -0.40048 Alpha occ. eigenvalues -- -0.33070 -0.31426 Alpha virt. eigenvalues -- 0.00335 0.03185 0.07575 0.14052 0.15295 Alpha virt. eigenvalues -- 0.15772 0.16423 0.17551 0.17777 0.18045 Alpha virt. eigenvalues -- 0.18234 0.19361 0.19852 0.20552 0.21282 Alpha virt. eigenvalues -- 0.21819 0.22271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.171957 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.131856 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.131694 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172024 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.870733 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870745 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.154356 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.918929 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.914023 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.154454 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.918916 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.914023 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.942426 0.000000 0.000000 0.000000 14 H 0.000000 0.942473 0.000000 0.000000 15 H 0.000000 0.000000 0.895713 0.000000 16 H 0.000000 0.000000 0.000000 0.895677 Mulliken charges: 1 1 C -0.171957 2 C -0.131856 3 C -0.131694 4 C -0.172024 5 H 0.129267 6 H 0.129255 7 C -0.154356 8 H 0.081071 9 H 0.085977 10 C -0.154454 11 H 0.081084 12 H 0.085977 13 H 0.057574 14 H 0.057527 15 H 0.104287 16 H 0.104323 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042690 2 C 0.029994 3 C 0.030167 4 C -0.042769 7 C 0.012692 10 C 0.012607 APT charges: 1 1 C -0.171957 2 C -0.131856 3 C -0.131694 4 C -0.172024 5 H 0.129267 6 H 0.129255 7 C -0.154356 8 H 0.081071 9 H 0.085977 10 C -0.154454 11 H 0.081084 12 H 0.085977 13 H 0.057574 14 H 0.057527 15 H 0.104287 16 H 0.104323 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.042690 2 C 0.029994 3 C 0.030167 4 C -0.042769 7 C 0.012692 10 C 0.012607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0890 Y= 0.0000 Z= 0.1953 Tot= 0.2146 N-N= 1.395870059203D+02 E-N=-2.353324618595D+02 KE=-2.121531579693D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 62.217 -0.002 60.890 3.836 -0.007 31.934 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 0.016678195 0.050698468 0.030796333 2 6 -0.053769309 0.000775932 -0.067607549 3 6 -0.040850934 -0.035023223 -0.067526962 4 6 0.045247586 -0.028303261 0.030593671 5 1 0.026163882 -0.008298846 -0.012156621 6 1 0.014802708 0.023118924 -0.012143447 7 6 0.061185811 -0.182843932 0.028139136 8 1 -0.000726647 -0.021273338 0.017835979 9 1 -0.004747345 -0.023933434 0.017659765 10 6 -0.070078922 0.179644678 0.028010116 11 1 -0.014165010 0.015924939 0.017832794 12 1 -0.018940683 0.015330066 0.017664631 13 1 -0.020230461 0.030688155 -0.037518954 14 1 0.004093998 -0.036551804 -0.037582764 15 1 0.043834574 -0.034711399 0.022962241 16 1 0.011502558 0.054758076 0.023041629 ------------------------------------------------------------------- Cartesian Forces: Max 0.182843932 RMS 0.049251141 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.199111377 RMS 0.029651247 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07441 -0.00217 0.00089 0.00477 0.00681 Eigenvalues --- 0.01328 0.01392 0.02102 0.02153 0.02232 Eigenvalues --- 0.03059 0.03488 0.03521 0.03570 0.03943 Eigenvalues --- 0.04454 0.04547 0.05194 0.05567 0.05636 Eigenvalues --- 0.06393 0.07414 0.08097 0.09423 0.10687 Eigenvalues --- 0.10759 0.13847 0.16156 0.31385 0.31782 Eigenvalues --- 0.32004 0.32443 0.33998 0.34363 0.35352 Eigenvalues --- 0.37246 0.37483 0.37487 0.43303 0.43701 Eigenvalues --- 0.59524 0.93540 Eigenvectors required to have negative eigenvalues: R4 R8 R1 R7 D42 1 0.63661 0.63656 -0.11485 -0.11484 -0.09583 D40 D1 D20 D24 D3 1 0.09562 -0.09224 0.09222 0.09176 -0.09168 RFO step: Lambda0=5.269482841D-02 Lambda=-1.41431811D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.331 Iteration 1 RMS(Cart)= 0.04215586 RMS(Int)= 0.00275825 Iteration 2 RMS(Cart)= 0.00359506 RMS(Int)= 0.00058086 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00058085 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79567 -0.04902 0.00000 -0.05739 -0.05725 2.73842 R2 2.64562 -0.02184 0.00000 0.00352 0.00333 2.64895 R3 2.11616 -0.01494 0.00000 -0.00984 -0.00984 2.10631 R4 4.15740 -0.07530 0.00000 -0.02705 -0.02689 4.13051 R5 2.02201 0.03518 0.00000 0.02108 0.02108 2.04309 R6 2.02201 0.02975 0.00000 0.01522 0.01522 2.03723 R7 2.79568 -0.04904 0.00000 -0.06712 -0.06744 2.72824 R8 4.15740 -0.07531 0.00000 0.22469 0.22465 4.38205 R9 2.02201 0.03515 0.00000 0.01856 0.01856 2.04057 R10 2.02201 0.02974 0.00000 0.01462 0.01462 2.03662 R11 2.11615 -0.01493 0.00000 -0.00889 -0.00889 2.10726 R12 2.11616 -0.00081 0.00000 -0.00603 -0.00603 2.11012 R13 2.11615 -0.00144 0.00000 -0.00667 -0.00667 2.10948 R14 2.44511 0.19911 0.00000 0.03906 0.03927 2.48438 R15 2.11614 -0.00079 0.00000 -0.01099 -0.01099 2.10515 R16 2.11615 -0.00145 0.00000 -0.00977 -0.00977 2.10638 A1 2.05962 0.00996 0.00000 0.00832 0.00876 2.06838 A2 2.26857 -0.02510 0.00000 -0.02299 -0.02332 2.24525 A3 1.92433 0.01462 0.00000 0.01981 0.01958 1.94391 A4 1.66607 0.02036 0.00000 0.01341 0.01331 1.67939 A5 2.09440 -0.00138 0.00000 -0.00789 -0.00825 2.08615 A6 2.09440 -0.00969 0.00000 0.02252 0.02277 2.11716 A7 1.90683 -0.02373 0.00000 -0.02864 -0.02853 1.87830 A8 2.22718 -0.02077 0.00000 -0.05205 -0.05213 2.17505 A9 1.50614 0.02966 0.00000 0.04345 0.04284 1.54898 A10 1.66605 0.02033 0.00000 -0.01936 -0.01962 1.64643 A11 2.09440 -0.00138 0.00000 0.01156 0.01042 2.10482 A12 2.09440 -0.00969 0.00000 0.02742 0.02656 2.12095 A13 1.90685 -0.02371 0.00000 -0.03521 -0.03471 1.87214 A14 2.22646 -0.02072 0.00000 -0.03475 -0.03468 2.19178 A15 1.50690 0.02962 0.00000 0.05013 0.04921 1.55611 A16 2.05982 0.00995 0.00000 0.00455 0.00461 2.06443 A17 1.92433 0.01464 0.00000 0.01752 0.01759 1.94193 A18 2.26863 -0.02512 0.00000 -0.01979 -0.01990 2.24873 A19 1.91064 -0.00991 0.00000 -0.04500 -0.04497 1.86567 A20 1.91071 -0.01186 0.00000 -0.03687 -0.03737 1.87335 A21 1.91766 -0.02133 0.00000 0.01142 0.01159 1.92925 A22 1.87568 -0.00082 0.00000 0.01518 0.01325 1.88893 A23 1.92449 0.02798 0.00000 0.02652 0.02619 1.95068 A24 1.92416 0.01610 0.00000 0.02771 0.02796 1.95211 A25 1.91767 -0.02130 0.00000 -0.04451 -0.04460 1.87306 A26 1.91071 -0.00993 0.00000 -0.03001 -0.02936 1.88136 A27 1.91063 -0.01186 0.00000 -0.03095 -0.03011 1.88052 A28 1.92417 0.02799 0.00000 0.04392 0.04239 1.96656 A29 1.92450 0.01607 0.00000 0.03445 0.03281 1.95731 A30 1.87566 -0.00081 0.00000 0.02788 0.02575 1.90140 D1 -1.11836 -0.00873 0.00000 -0.02651 -0.02620 -1.14456 D2 3.14102 0.00669 0.00000 0.00219 0.00252 -3.13965 D3 1.32045 -0.02581 0.00000 -0.06834 -0.06827 1.25218 D4 2.31505 -0.00941 0.00000 -0.05429 -0.05412 2.26093 D5 0.29125 0.00600 0.00000 -0.02559 -0.02540 0.26585 D6 -1.52932 -0.02649 0.00000 -0.09613 -0.09619 -1.62551 D7 0.00103 -0.00001 0.00000 -0.03651 -0.03682 -0.03579 D8 -2.90438 0.00584 0.00000 -0.04220 -0.04288 -2.94726 D9 2.90542 -0.00585 0.00000 -0.02058 -0.02018 2.88523 D10 0.00000 0.00000 0.00000 -0.02627 -0.02624 -0.02624 D11 3.11987 0.00105 0.00000 0.04086 0.04079 -3.12253 D12 -1.11142 -0.01264 0.00000 0.01146 0.01225 -1.09917 D13 1.00404 -0.01376 0.00000 0.02949 0.03002 1.03406 D14 -0.99158 0.00103 0.00000 0.02843 0.02795 -0.96363 D15 1.06031 -0.01266 0.00000 -0.00097 -0.00059 1.05972 D16 -3.10741 -0.01378 0.00000 0.01706 0.01718 -3.09023 D17 0.76291 0.01080 0.00000 0.03715 0.03688 0.79980 D18 2.81481 -0.00289 0.00000 0.00776 0.00834 2.82315 D19 -1.35292 -0.00401 0.00000 0.02578 0.02611 -1.32681 D20 1.11725 0.00877 0.00000 0.01203 0.01131 1.12855 D21 -2.31491 0.00941 0.00000 0.02599 0.02545 -2.28946 D22 3.14105 -0.00665 0.00000 -0.03970 -0.04041 3.10065 D23 -0.29110 -0.00600 0.00000 -0.02574 -0.02627 -0.31737 D24 -1.32051 0.02581 0.00000 0.05816 0.05852 -1.26199 D25 1.53052 0.02646 0.00000 0.07212 0.07266 1.60318 D26 -1.00561 0.01377 0.00000 0.02961 0.02943 -0.97617 D27 -3.12109 -0.00107 0.00000 0.02255 0.02236 -3.09874 D28 1.11024 0.01262 0.00000 0.02436 0.02467 1.13491 D29 3.10585 0.01379 0.00000 0.03867 0.03827 -3.13906 D30 0.99037 -0.00105 0.00000 0.03161 0.03120 1.02156 D31 -1.06149 0.01264 0.00000 0.03342 0.03351 -1.02798 D32 1.35066 0.00404 0.00000 0.01784 0.01779 1.36845 D33 -0.76482 -0.01080 0.00000 0.01077 0.01072 -0.75411 D34 -2.81668 0.00289 0.00000 0.01258 0.01303 -2.80365 D35 0.00106 -0.00001 0.00000 -0.03742 -0.03695 -0.03589 D36 2.10845 -0.00815 0.00000 -0.07530 -0.07608 2.03237 D37 -2.10644 0.01818 0.00000 0.00770 0.00864 -2.09780 D38 -2.10644 0.00815 0.00000 -0.00581 -0.00519 -2.11162 D39 0.00095 0.00000 0.00000 -0.04369 -0.04431 -0.04336 D40 2.06925 0.02633 0.00000 0.03931 0.04040 2.10966 D41 2.10843 -0.01819 0.00000 -0.05817 -0.05799 2.05045 D42 -2.06736 -0.02634 0.00000 -0.09605 -0.09711 -2.16447 D43 0.00094 0.00000 0.00000 -0.01305 -0.01239 -0.01146 Item Value Threshold Converged? Maximum Force 0.199111 0.000450 NO RMS Force 0.029651 0.000300 NO Maximum Displacement 0.178487 0.001800 NO RMS Displacement 0.043651 0.001200 NO Predicted change in Energy=-2.703611D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.159820 0.458297 0.005147 2 6 0 -1.749256 0.249125 0.262987 3 6 0 -2.740201 2.843524 0.324069 4 6 0 -3.654249 1.769937 0.013802 5 1 0 -3.987609 -0.288028 0.016391 6 1 0 -4.769245 1.781909 0.002800 7 6 0 -1.027419 1.255946 -1.537808 8 1 0 0.086516 1.179033 -1.528181 9 1 0 -1.409488 0.681876 -2.415627 10 6 0 -1.429499 2.507446 -1.559096 11 1 0 -0.583503 3.231077 -1.518610 12 1 0 -2.055631 2.732462 -2.453392 13 1 0 -3.072077 3.870894 0.304384 14 1 0 -1.350025 -0.755609 0.258475 15 1 0 -2.371814 2.998339 1.324986 16 1 0 -1.333896 0.384433 1.248568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449112 0.000000 3 C 2.442765 2.777878 0.000000 4 C 1.401762 2.450298 1.443724 0.000000 5 H 1.114613 2.315074 3.384865 2.084792 0.000000 6 H 2.083796 3.396683 2.312414 1.115114 2.212641 7 C 2.750288 2.185772 2.986739 3.093851 3.682678 8 H 3.661864 2.728199 3.767186 4.089035 4.597441 9 H 2.995629 2.734536 3.734896 3.482090 3.674525 10 C 3.104815 2.919288 2.318879 2.822666 4.103750 11 H 4.080141 3.664028 2.863041 3.729973 5.131108 12 H 3.526397 3.693175 2.862736 3.093393 4.353818 13 H 3.426815 3.856005 1.079824 2.199405 4.268229 14 H 2.193878 1.081156 3.858840 3.427491 2.689626 15 H 2.968963 3.012241 1.077734 2.207445 3.888884 16 H 2.210328 1.078055 2.979852 2.971247 3.002109 6 7 8 9 10 6 H 0.000000 7 C 4.080609 0.000000 8 H 5.126965 1.116629 0.000000 9 H 4.283319 1.116288 1.809075 0.000000 10 C 3.757635 1.314676 2.015921 2.016618 0.000000 11 H 4.683503 2.024494 2.158682 2.825830 1.113997 12 H 3.781551 2.018815 2.803204 2.150309 1.114648 13 H 2.708355 3.796347 4.536642 4.509157 2.833657 14 H 4.265611 2.716074 2.999771 3.036563 3.735961 15 H 2.995922 3.610944 4.182562 4.503804 3.073575 16 H 3.912352 2.935533 3.218586 3.677025 3.521264 11 12 13 14 15 11 H 0.000000 12 H 1.813724 0.000000 13 H 3.150503 3.151907 0.000000 14 H 4.431620 4.474231 4.936811 0.000000 15 H 3.367233 3.800894 1.514380 4.034058 0.000000 16 H 4.040266 4.442820 4.008512 1.510047 2.813470 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 1.162724 0.790387 -0.434184 2 6 0 0.309929 1.394014 0.569956 3 6 0 0.594402 -1.369223 0.555864 4 6 0 1.287532 -0.605660 -0.454522 5 1 0 1.932611 1.276539 -1.077063 6 1 0 2.113304 -0.928051 -1.131016 7 6 0 -1.565801 0.558096 -0.178693 8 1 0 -2.379226 0.942458 0.482719 9 1 0 -1.726735 0.968139 -1.204394 10 6 0 -1.517646 -0.755698 -0.179008 11 1 0 -2.264006 -1.212973 0.510077 12 1 0 -1.659149 -1.181102 -1.199522 13 1 0 0.633883 -2.448321 0.552814 14 1 0 0.200322 2.469194 0.599492 15 1 0 0.923902 -1.375906 1.581971 16 1 0 0.598252 1.418529 1.608451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3402245 3.3715525 2.3312499 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 139.3719708299 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999251 -0.004786 -0.007154 -0.037731 Ang= -4.44 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) = 0.264582501468 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 1.0125 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 0.011175604 0.041085430 0.029194060 2 6 -0.040341437 -0.013998379 -0.047925142 3 6 -0.038679183 -0.014266342 -0.048578185 4 6 0.035908845 -0.025015902 0.029704223 5 1 0.021713073 -0.007607861 -0.014236751 6 1 0.011547095 0.020505477 -0.013665125 7 6 0.042639580 -0.129195047 0.018606216 8 1 -0.002719243 -0.016965638 0.018241527 9 1 -0.006510904 -0.019091620 0.017597801 10 6 -0.041844428 0.126340256 0.014707358 11 1 -0.012922161 0.012279265 0.017883207 12 1 -0.017585134 0.012337710 0.017503272 13 1 -0.015904688 0.022087417 -0.033041302 14 1 0.001179976 -0.027877484 -0.032402763 15 1 0.041456443 -0.032263149 0.013712540 16 1 0.010886562 0.051645867 0.012699065 ------------------------------------------------------------------- Cartesian Forces: Max 0.129195047 RMS 0.036573395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.142062774 RMS 0.022672904 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08357 0.00064 0.00097 0.00480 0.00681 Eigenvalues --- 0.01343 0.01394 0.02101 0.02152 0.02231 Eigenvalues --- 0.03056 0.03483 0.03515 0.03591 0.03949 Eigenvalues --- 0.04452 0.04543 0.05191 0.05580 0.05633 Eigenvalues --- 0.06390 0.07341 0.08085 0.09418 0.10660 Eigenvalues --- 0.10771 0.13825 0.16151 0.31385 0.31781 Eigenvalues --- 0.32001 0.32442 0.34004 0.34362 0.35349 Eigenvalues --- 0.37241 0.37483 0.37486 0.43297 0.43699 Eigenvalues --- 0.59569 0.93476 Eigenvectors required to have negative eigenvalues: R8 R4 R7 R1 D42 1 -0.64798 -0.61423 0.11631 0.11555 0.10803 D6 D40 D25 D24 D3 1 0.10164 -0.10135 -0.10029 -0.09969 0.09949 RFO step: Lambda0=3.077484036D-02 Lambda=-1.11988286D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.03835197 RMS(Int)= 0.00182899 Iteration 2 RMS(Cart)= 0.00149757 RMS(Int)= 0.00099363 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00099363 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73842 -0.03707 0.00000 -0.07437 -0.07424 2.66419 R2 2.64895 -0.01431 0.00000 0.00838 0.00865 2.65760 R3 2.10631 -0.01118 0.00000 -0.01155 -0.01155 2.09476 R4 4.13051 -0.06080 0.00000 0.09080 0.09072 4.22123 R5 2.04309 0.02648 0.00000 0.02282 0.02282 2.06591 R6 2.03723 0.02229 0.00000 0.01677 0.01677 2.05400 R7 2.72824 -0.03654 0.00000 -0.07374 -0.07362 2.65462 R8 4.38205 -0.06046 0.00000 0.10288 0.10279 4.48484 R9 2.04057 0.02651 0.00000 0.02281 0.02281 2.06339 R10 2.03662 0.02227 0.00000 0.01653 0.01653 2.05316 R11 2.10726 -0.01119 0.00000 -0.01149 -0.01149 2.09577 R12 2.11012 -0.00139 0.00000 -0.01186 -0.01186 2.09827 R13 2.10948 -0.00179 0.00000 -0.01111 -0.01111 2.09837 R14 2.48438 0.14206 0.00000 0.03933 0.03906 2.52344 R15 2.10515 -0.00119 0.00000 -0.01123 -0.01123 2.09392 R16 2.10638 -0.00167 0.00000 -0.01097 -0.01097 2.09541 A1 2.06838 0.00717 0.00000 0.00901 0.00889 2.07727 A2 2.24525 -0.02056 0.00000 -0.03218 -0.03243 2.21282 A3 1.94391 0.01359 0.00000 0.03014 0.03006 1.97397 A4 1.67939 0.01550 0.00000 0.00021 0.00007 1.67945 A5 2.08615 -0.00118 0.00000 0.00102 0.00011 2.08626 A6 2.11716 -0.00553 0.00000 0.03391 0.03211 2.14927 A7 1.87830 -0.01891 0.00000 -0.04309 -0.04311 1.83519 A8 2.17505 -0.02045 0.00000 -0.07634 -0.07583 2.09922 A9 1.54898 0.02563 0.00000 0.07390 0.07228 1.62125 A10 1.64643 0.01564 0.00000 -0.00387 -0.00406 1.64236 A11 2.10482 -0.00145 0.00000 -0.00010 -0.00112 2.10370 A12 2.12095 -0.00594 0.00000 0.03455 0.03250 2.15345 A13 1.87214 -0.01891 0.00000 -0.04084 -0.04084 1.83130 A14 2.19178 -0.02064 0.00000 -0.07605 -0.07547 2.11630 A15 1.55611 0.02571 0.00000 0.07343 0.07186 1.62797 A16 2.06443 0.00735 0.00000 0.00995 0.00981 2.07424 A17 1.94193 0.01338 0.00000 0.02947 0.02941 1.97133 A18 2.24873 -0.02056 0.00000 -0.03217 -0.03241 2.21632 A19 1.86567 -0.00991 0.00000 -0.05873 -0.05812 1.80755 A20 1.87335 -0.01155 0.00000 -0.05335 -0.05285 1.82050 A21 1.92925 -0.01494 0.00000 -0.01555 -0.01533 1.91392 A22 1.88893 -0.00033 0.00000 0.02907 0.02470 1.91364 A23 1.95068 0.02171 0.00000 0.04889 0.04740 1.99808 A24 1.95211 0.01299 0.00000 0.04203 0.04035 1.99246 A25 1.87306 -0.01412 0.00000 -0.01408 -0.01387 1.85919 A26 1.88136 -0.00977 0.00000 -0.05825 -0.05771 1.82364 A27 1.88052 -0.01145 0.00000 -0.05458 -0.05409 1.82643 A28 1.96656 0.02108 0.00000 0.04597 0.04450 2.01106 A29 1.95731 0.01203 0.00000 0.04084 0.03914 1.99646 A30 1.90140 -0.00036 0.00000 0.03000 0.02555 1.92695 D1 -1.14456 -0.00477 0.00000 -0.01631 -0.01631 -1.16087 D2 -3.13965 0.00813 0.00000 0.03526 0.03548 -3.10417 D3 1.25218 -0.02279 0.00000 -0.09739 -0.09865 1.15353 D4 2.26093 -0.00815 0.00000 -0.05658 -0.05603 2.20490 D5 0.26585 0.00475 0.00000 -0.00502 -0.00424 0.26161 D6 -1.62551 -0.02617 0.00000 -0.13766 -0.13837 -1.76388 D7 -0.03579 -0.00017 0.00000 -0.00294 -0.00296 -0.03874 D8 -2.94726 0.00214 0.00000 -0.02739 -0.02817 -2.97543 D9 2.88523 -0.00224 0.00000 0.02207 0.02282 2.90805 D10 -0.02624 0.00007 0.00000 -0.00239 -0.00239 -0.02864 D11 -3.12253 0.00093 0.00000 0.01066 0.01056 -3.11197 D12 -1.09917 -0.01002 0.00000 -0.01090 -0.01030 -1.10948 D13 1.03406 -0.01050 0.00000 -0.00284 -0.00273 1.03132 D14 -0.96363 0.00019 0.00000 -0.00289 -0.00325 -0.96687 D15 1.05972 -0.01075 0.00000 -0.02445 -0.02411 1.03562 D16 -3.09023 -0.01124 0.00000 -0.01639 -0.01654 -3.10677 D17 0.79980 0.00964 0.00000 0.02513 0.02447 0.82426 D18 2.82315 -0.00131 0.00000 0.00357 0.00361 2.82675 D19 -1.32681 -0.00180 0.00000 0.01163 0.01117 -1.31563 D20 1.12855 0.00481 0.00000 0.01451 0.01446 1.14301 D21 -2.28946 0.00819 0.00000 0.05473 0.05410 -2.23536 D22 3.10065 -0.00797 0.00000 -0.03749 -0.03770 3.06294 D23 -0.31737 -0.00460 0.00000 0.00272 0.00194 -0.31542 D24 -1.26199 0.02299 0.00000 0.09841 0.09971 -1.16228 D25 1.60318 0.02637 0.00000 0.13862 0.13936 1.74254 D26 -0.97617 0.01058 0.00000 0.00665 0.00655 -0.96963 D27 -3.09874 -0.00101 0.00000 -0.00730 -0.00714 -3.10587 D28 1.13491 0.01060 0.00000 0.01695 0.01629 1.15120 D29 -3.13906 0.01118 0.00000 0.02067 0.02078 -3.11828 D30 1.02156 -0.00041 0.00000 0.00672 0.00710 1.02866 D31 -1.02798 0.01120 0.00000 0.03098 0.03052 -0.99746 D32 1.36845 0.00203 0.00000 -0.00795 -0.00742 1.36103 D33 -0.75411 -0.00956 0.00000 -0.02190 -0.02110 -0.77521 D34 -2.80365 0.00205 0.00000 0.00235 0.00232 -2.80133 D35 -0.03589 0.00036 0.00000 -0.00104 -0.00102 -0.03691 D36 2.03237 -0.00850 0.00000 -0.05502 -0.05598 1.97640 D37 -2.09780 0.01634 0.00000 0.05114 0.05213 -2.04567 D38 -2.11162 0.00865 0.00000 0.05138 0.05239 -2.05923 D39 -0.04336 -0.00021 0.00000 -0.00260 -0.00257 -0.04592 D40 2.10966 0.02463 0.00000 0.10356 0.10554 2.21519 D41 2.05045 -0.01574 0.00000 -0.05120 -0.05219 1.99826 D42 -2.16447 -0.02460 0.00000 -0.10518 -0.10715 -2.27162 D43 -0.01146 0.00025 0.00000 0.00098 0.00095 -0.01050 Item Value Threshold Converged? Maximum Force 0.142063 0.000450 NO RMS Force 0.022673 0.000300 NO Maximum Displacement 0.122050 0.001800 NO RMS Displacement 0.037992 0.001200 NO Predicted change in Energy=-3.645172D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.144914 0.461745 0.016648 2 6 0 -1.776704 0.245506 0.279052 3 6 0 -2.767000 2.829903 0.342777 4 6 0 -3.641685 1.777391 0.025746 5 1 0 -3.944971 -0.305050 -0.009990 6 1 0 -4.748682 1.821986 -0.024541 7 6 0 -1.014818 1.247578 -1.566255 8 1 0 0.085746 1.117319 -1.497849 9 1 0 -1.412851 0.629460 -2.398423 10 6 0 -1.421272 2.519391 -1.587256 11 1 0 -0.616119 3.274168 -1.488141 12 1 0 -2.086853 2.773388 -2.436975 13 1 0 -3.103840 3.867040 0.286883 14 1 0 -1.374350 -0.770221 0.239434 15 1 0 -2.321897 2.962038 1.325054 16 1 0 -1.317006 0.449020 1.242732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409828 0.000000 3 C 2.420197 2.768366 0.000000 4 C 1.406339 2.426724 1.404765 0.000000 5 H 1.108501 2.255669 3.367490 2.104714 0.000000 6 H 2.103337 3.377886 2.253416 1.109036 2.273861 7 C 2.767747 2.233781 3.036165 3.116986 3.663116 8 H 3.627759 2.717747 3.802499 4.080536 4.525874 9 H 2.976699 2.729228 3.766941 3.487412 3.604103 10 C 3.126876 2.963104 2.373273 2.842986 4.102961 11 H 4.070493 3.693605 2.859356 3.699492 5.106563 12 H 3.533192 3.723329 2.862309 3.078068 4.338161 13 H 3.416248 3.857053 1.091897 2.173500 4.266376 14 H 2.168472 1.093234 3.861482 3.417133 2.624251 15 H 2.939516 2.961571 1.086483 2.198507 3.884659 16 H 2.201066 1.086931 2.929335 2.941047 3.007347 6 7 8 9 10 6 H 0.000000 7 C 4.080266 0.000000 8 H 5.102831 1.110354 0.000000 9 H 4.264412 1.110407 1.815168 0.000000 10 C 3.741672 1.335348 2.060316 2.056673 0.000000 11 H 4.618337 2.066913 2.268194 2.908243 1.108054 12 H 3.716226 2.058035 2.888721 2.247708 1.108844 13 H 2.642865 3.828801 4.573805 4.533458 2.856500 14 H 4.263254 2.731536 2.951752 2.986449 3.763049 15 H 3.001735 3.606591 4.143490 4.486822 3.080359 16 H 3.907354 2.935885 3.150416 3.646883 3.508010 11 12 13 14 15 11 H 0.000000 12 H 1.820474 0.000000 13 H 3.113032 3.106403 0.000000 14 H 4.462792 4.497553 4.949503 0.000000 15 H 3.304719 3.774082 1.583749 4.000772 0.000000 16 H 3.991287 4.419909 3.973573 1.580014 2.707738 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 1.147545 0.797639 -0.431146 2 6 0 0.340380 1.392714 0.559805 3 6 0 0.643093 -1.359009 0.544433 4 6 0 1.281142 -0.602180 -0.452296 5 1 0 1.864929 1.313156 -1.100755 6 1 0 2.062490 -0.951393 -1.157639 7 6 0 -1.597905 0.559371 -0.173931 8 1 0 -2.347101 0.989884 0.523386 9 1 0 -1.725277 1.007547 -1.181858 10 6 0 -1.542725 -0.774835 -0.172061 11 1 0 -2.214992 -1.274260 0.553484 12 1 0 -1.642582 -1.238626 -1.174290 13 1 0 0.667111 -2.450191 0.513066 14 1 0 0.202257 2.477184 0.562750 15 1 0 0.921297 -1.320931 1.594003 16 1 0 0.582684 1.365435 1.619033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3360409 3.3430726 2.3096257 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 139.2917241583 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000324 -0.005574 -0.002765 Ang= 0.71 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) = 0.227075582844 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 1.0107 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 0.007967252 0.025501710 0.026555864 2 6 -0.026608071 -0.031658910 -0.018987560 3 6 -0.039226700 0.007895483 -0.021014195 4 6 0.022986674 -0.015629264 0.026836043 5 1 0.015727606 -0.006539807 -0.016388722 6 1 0.007864196 0.015906453 -0.016251884 7 6 0.029245644 -0.062883745 -0.001051127 8 1 -0.004003004 -0.012661786 0.018716715 9 1 -0.007889489 -0.014765702 0.016695624 10 6 -0.014082973 0.065704701 -0.001171675 11 1 -0.011305314 0.008091631 0.017936896 12 1 -0.016257254 0.008126096 0.016918198 13 1 -0.011262409 0.012123807 -0.025595313 14 1 -0.001240395 -0.016975989 -0.025400829 15 1 0.037934368 -0.028225143 0.001540770 16 1 0.010149869 0.045990466 0.000661194 ------------------------------------------------------------------- Cartesian Forces: Max 0.065704701 RMS 0.023286430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078498770 RMS 0.014795062 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.10496 0.00033 0.00088 0.00497 0.00681 Eigenvalues --- 0.01388 0.01467 0.02096 0.02148 0.02218 Eigenvalues --- 0.03047 0.03459 0.03476 0.03628 0.04052 Eigenvalues --- 0.04446 0.04533 0.05172 0.05588 0.05646 Eigenvalues --- 0.06382 0.07108 0.08051 0.09394 0.10559 Eigenvalues --- 0.10808 0.13762 0.16143 0.31385 0.31781 Eigenvalues --- 0.31992 0.32438 0.34010 0.34361 0.35341 Eigenvalues --- 0.37226 0.37482 0.37486 0.43288 0.43692 Eigenvalues --- 0.59424 0.93341 Eigenvectors required to have negative eigenvalues: R8 R4 D42 D25 D40 1 0.61751 0.61518 -0.12494 0.12447 0.12341 D6 D24 D3 R1 R7 1 -0.12262 0.12106 -0.11834 -0.11805 -0.11595 RFO step: Lambda0=4.828012828D-03 Lambda=-8.18395157D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.05371830 RMS(Int)= 0.00257371 Iteration 2 RMS(Cart)= 0.00203114 RMS(Int)= 0.00140115 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00140115 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66419 -0.02276 0.00000 -0.04982 -0.04953 2.61466 R2 2.65760 -0.00094 0.00000 0.01728 0.01789 2.67548 R3 2.09476 -0.00643 0.00000 -0.00914 -0.00914 2.08563 R4 4.22123 -0.03733 0.00000 -0.00935 -0.00951 4.21172 R5 2.06591 0.01624 0.00000 0.01642 0.01642 2.08233 R6 2.05400 0.01349 0.00000 0.01247 0.01247 2.06647 R7 2.65462 -0.02195 0.00000 -0.04576 -0.04545 2.60917 R8 4.48484 -0.03863 0.00000 -0.04292 -0.04313 4.44170 R9 2.06339 0.01630 0.00000 0.01689 0.01689 2.08028 R10 2.05316 0.01350 0.00000 0.01230 0.01230 2.06545 R11 2.09577 -0.00647 0.00000 -0.00932 -0.00932 2.08645 R12 2.09827 -0.00133 0.00000 -0.01078 -0.01078 2.08748 R13 2.09837 -0.00146 0.00000 -0.00949 -0.00949 2.08887 R14 2.52344 0.07850 0.00000 0.02889 0.02829 2.55173 R15 2.09392 -0.00110 0.00000 -0.00911 -0.00911 2.08481 R16 2.09541 -0.00134 0.00000 -0.00883 -0.00883 2.08658 A1 2.07727 0.00456 0.00000 0.01310 0.01278 2.09004 A2 2.21282 -0.01451 0.00000 -0.03789 -0.03836 2.17446 A3 1.97397 0.01069 0.00000 0.03379 0.03352 2.00749 A4 1.67945 0.00864 0.00000 0.00607 0.00560 1.68505 A5 2.08626 -0.00056 0.00000 0.00251 0.00165 2.08790 A6 2.14927 -0.00086 0.00000 0.02638 0.02225 2.17153 A7 1.83519 -0.01268 0.00000 -0.03452 -0.03436 1.80083 A8 2.09922 -0.01937 0.00000 -0.11090 -0.11036 1.98886 A9 1.62125 0.02001 0.00000 0.09145 0.08944 1.71069 A10 1.64236 0.00860 0.00000 0.00691 0.00648 1.64885 A11 2.10370 -0.00097 0.00000 -0.00248 -0.00330 2.10040 A12 2.15345 -0.00111 0.00000 0.02618 0.02211 2.17556 A13 1.83130 -0.01249 0.00000 -0.03176 -0.03162 1.79968 A14 2.11630 -0.01956 0.00000 -0.11309 -0.11254 2.00376 A15 1.62797 0.01999 0.00000 0.09036 0.08854 1.71651 A16 2.07424 0.00489 0.00000 0.01571 0.01537 2.08960 A17 1.97133 0.01043 0.00000 0.03263 0.03236 2.00369 A18 2.21632 -0.01454 0.00000 -0.03859 -0.03910 2.17722 A19 1.80755 -0.01023 0.00000 -0.06907 -0.06826 1.73929 A20 1.82050 -0.01125 0.00000 -0.06655 -0.06586 1.75464 A21 1.91392 -0.00734 0.00000 -0.00415 -0.00423 1.90969 A22 1.91364 0.00026 0.00000 0.02697 0.02118 1.93482 A23 1.99808 0.01472 0.00000 0.05054 0.04907 2.04714 A24 1.99246 0.00916 0.00000 0.03927 0.03719 2.02966 A25 1.85919 -0.00605 0.00000 0.01037 0.01017 1.86936 A26 1.82364 -0.01030 0.00000 -0.07159 -0.07117 1.75247 A27 1.82643 -0.01152 0.00000 -0.07243 -0.07202 1.75442 A28 2.01106 0.01395 0.00000 0.04372 0.04283 2.05390 A29 1.99646 0.00849 0.00000 0.03778 0.03634 2.03279 A30 1.92695 0.00029 0.00000 0.02650 0.02036 1.94732 D1 -1.16087 -0.00073 0.00000 0.01420 0.01389 -1.14699 D2 -3.10417 0.00903 0.00000 0.05076 0.05083 -3.05334 D3 1.15353 -0.02014 0.00000 -0.11638 -0.11832 1.03521 D4 2.20490 -0.00653 0.00000 -0.04255 -0.04182 2.16309 D5 0.26161 0.00324 0.00000 -0.00599 -0.00488 0.25673 D6 -1.76388 -0.02593 0.00000 -0.17313 -0.17402 -1.93790 D7 -0.03874 -0.00005 0.00000 0.00197 0.00195 -0.03680 D8 -2.97543 -0.00189 0.00000 -0.03935 -0.04060 -3.01603 D9 2.90805 0.00192 0.00000 0.04264 0.04380 2.95186 D10 -0.02864 0.00008 0.00000 0.00132 0.00126 -0.02738 D11 -3.11197 0.00069 0.00000 -0.00413 -0.00416 -3.11613 D12 -1.10948 -0.00735 0.00000 -0.02700 -0.02546 -1.13494 D13 1.03132 -0.00698 0.00000 -0.02169 -0.02118 1.01014 D14 -0.96687 -0.00039 0.00000 -0.00956 -0.01046 -0.97733 D15 1.03562 -0.00842 0.00000 -0.03243 -0.03176 1.00386 D16 -3.10677 -0.00806 0.00000 -0.02712 -0.02748 -3.13425 D17 0.82426 0.00792 0.00000 0.03471 0.03299 0.85726 D18 2.82675 -0.00011 0.00000 0.01184 0.01169 2.83845 D19 -1.31563 0.00025 0.00000 0.01715 0.01597 -1.29966 D20 1.14301 0.00088 0.00000 -0.01133 -0.01106 1.13195 D21 -2.23536 0.00673 0.00000 0.04699 0.04618 -2.18918 D22 3.06294 -0.00873 0.00000 -0.04555 -0.04554 3.01741 D23 -0.31542 -0.00288 0.00000 0.01277 0.01170 -0.30372 D24 -1.16228 0.02052 0.00000 0.12038 0.12223 -1.04005 D25 1.74254 0.02636 0.00000 0.17871 0.17946 1.92200 D26 -0.96963 0.00689 0.00000 0.01817 0.01769 -0.95194 D27 -3.10587 -0.00091 0.00000 -0.00053 -0.00007 -3.10594 D28 1.15120 0.00785 0.00000 0.02994 0.02803 1.17922 D29 -3.11828 0.00803 0.00000 0.02653 0.02686 -3.09142 D30 1.02866 0.00023 0.00000 0.00783 0.00911 1.03777 D31 -0.99746 0.00899 0.00000 0.03830 0.03720 -0.96025 D32 1.36103 -0.00005 0.00000 -0.01661 -0.01545 1.34558 D33 -0.77521 -0.00785 0.00000 -0.03531 -0.03321 -0.80842 D34 -2.80133 0.00092 0.00000 -0.00484 -0.00511 -2.80644 D35 -0.03691 0.00034 0.00000 0.00298 0.00296 -0.03395 D36 1.97640 -0.00871 0.00000 -0.05449 -0.05525 1.92115 D37 -2.04567 0.01372 0.00000 0.06456 0.06551 -1.98017 D38 -2.05923 0.00912 0.00000 0.06163 0.06257 -1.99666 D39 -0.04592 0.00008 0.00000 0.00416 0.00436 -0.04156 D40 2.21519 0.02251 0.00000 0.12322 0.12511 2.34031 D41 1.99826 -0.01313 0.00000 -0.05928 -0.06041 1.93785 D42 -2.27162 -0.02217 0.00000 -0.11674 -0.11862 -2.39024 D43 -0.01050 0.00025 0.00000 0.00231 0.00214 -0.00837 Item Value Threshold Converged? Maximum Force 0.078499 0.000450 NO RMS Force 0.014795 0.000300 NO Maximum Displacement 0.168455 0.001800 NO RMS Displacement 0.053745 0.001200 NO Predicted change in Energy=-4.272048D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.131711 0.459849 0.022587 2 6 0 -1.790447 0.228528 0.271382 3 6 0 -2.781095 2.833296 0.327979 4 6 0 -3.629184 1.785358 0.029754 5 1 0 -3.902515 -0.327694 -0.038391 6 1 0 -4.726958 1.868533 -0.054013 7 6 0 -1.014811 1.239242 -1.557322 8 1 0 0.066882 1.059447 -1.423664 9 1 0 -1.429022 0.581189 -2.342987 10 6 0 -1.431904 2.523447 -1.571569 11 1 0 -0.675365 3.309827 -1.409141 12 1 0 -2.141556 2.801606 -2.370452 13 1 0 -3.124679 3.873885 0.223266 14 1 0 -1.388417 -0.793637 0.183175 15 1 0 -2.232754 2.940987 1.267317 16 1 0 -1.273680 0.516799 1.190976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383618 0.000000 3 C 2.418563 2.787365 0.000000 4 C 1.415805 2.421375 1.380713 0.000000 5 H 1.103667 2.205940 3.373969 2.131746 0.000000 6 H 2.129571 3.379141 2.205237 1.104103 2.345926 7 C 2.754058 2.228747 3.035642 3.106766 3.619568 8 H 3.561202 2.648259 3.784939 4.037359 4.427104 9 H 2.917159 2.662691 3.746218 3.452628 3.500771 10 C 3.112735 2.965076 2.350447 2.817277 4.072292 11 H 4.025650 3.682658 2.771058 3.622081 5.052228 12 H 3.491543 3.704497 2.773363 3.001131 4.281589 13 H 3.419936 3.882153 1.100836 2.157294 4.280977 14 H 2.153158 1.101921 3.887822 3.419910 2.566492 15 H 2.917794 2.923175 1.092992 2.194779 3.895799 16 H 2.195599 1.093527 2.895379 2.916518 3.022463 6 7 8 9 10 6 H 0.000000 7 C 4.054131 0.000000 8 H 5.050887 1.104649 0.000000 9 H 4.215809 1.105384 1.819784 0.000000 10 C 3.686362 1.350316 2.100365 2.089848 0.000000 11 H 4.508780 2.103450 2.369673 2.980861 1.103234 12 H 3.594554 2.090865 2.967950 2.332105 1.104171 13 H 2.581786 3.816199 4.562839 4.505858 2.812579 14 H 4.276595 2.702130 2.851972 2.876332 3.752874 15 H 3.019457 3.515381 4.008727 4.387360 2.979089 16 H 3.911817 2.853433 2.987962 3.537962 3.418088 11 12 13 14 15 11 H 0.000000 12 H 1.825410 0.000000 13 H 2.997007 2.973834 0.000000 14 H 4.458960 4.473701 4.980158 0.000000 15 H 3.118482 3.641580 1.660081 3.979408 0.000000 16 H 3.862589 4.319412 3.953819 1.657127 2.608129 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 1.137009 0.812121 -0.407615 2 6 0 0.329616 1.406668 0.545814 3 6 0 0.647658 -1.362454 0.531111 4 6 0 1.280094 -0.596291 -0.427736 5 1 0 1.816312 1.360022 -1.083214 6 1 0 2.036023 -0.974954 -1.137827 7 6 0 -1.595741 0.553542 -0.183904 8 1 0 -2.290720 1.023271 0.534851 9 1 0 -1.668344 1.037337 -1.175138 10 6 0 -1.519301 -0.794605 -0.180534 11 1 0 -2.123113 -1.340284 0.564296 12 1 0 -1.544456 -1.291457 -1.166281 13 1 0 0.654505 -2.460887 0.458740 14 1 0 0.152831 2.493686 0.508804 15 1 0 0.814928 -1.273288 1.607541 16 1 0 0.476018 1.312666 1.625412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3128321 3.4338274 2.3258893 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 139.7055245323 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000157 0.004453 -0.004085 Ang= -0.69 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) = 0.183954972003 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0086 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 -0.003549123 0.023649640 0.021876807 2 6 -0.008168068 -0.035456532 -0.002326830 3 6 -0.028123428 0.021198333 -0.005835179 4 6 0.013504428 -0.020489019 0.022001677 5 1 0.009681036 -0.004336171 -0.016010669 6 1 0.004830285 0.010292462 -0.016094419 7 6 0.019650408 -0.027909636 -0.007562539 8 1 -0.003696430 -0.007878218 0.016161686 9 1 -0.007605310 -0.010329206 0.013262466 10 6 -0.002122711 0.032920342 -0.005122809 11 1 -0.008473321 0.004261180 0.015557155 12 1 -0.013229045 0.004381425 0.014032848 13 1 -0.007138087 0.003947764 -0.017466941 14 1 -0.003011039 -0.007939311 -0.017512587 15 1 0.030088162 -0.022792856 -0.007293960 16 1 0.007362241 0.036479801 -0.007666707 ------------------------------------------------------------------- Cartesian Forces: Max 0.036479801 RMS 0.016398028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039606034 RMS 0.009585102 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.10121 0.00044 0.00082 0.00483 0.00679 Eigenvalues --- 0.01388 0.01508 0.02089 0.02137 0.02184 Eigenvalues --- 0.03025 0.03356 0.03449 0.03599 0.03840 Eigenvalues --- 0.04433 0.04508 0.05056 0.05281 0.05523 Eigenvalues --- 0.06370 0.06969 0.08025 0.09324 0.10373 Eigenvalues --- 0.10739 0.13497 0.16132 0.31384 0.31781 Eigenvalues --- 0.31987 0.32432 0.34011 0.34358 0.35613 Eigenvalues --- 0.37198 0.37481 0.37486 0.43201 0.43679 Eigenvalues --- 0.59232 0.92909 Eigenvectors required to have negative eigenvalues: R8 R4 D42 D40 D24 1 -0.63258 -0.62095 0.12132 -0.11729 -0.11382 R1 R7 D3 D25 D6 1 0.11218 0.11160 0.11151 -0.10745 0.10671 RFO step: Lambda0=2.631326259D-03 Lambda=-5.98897632D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.670 Iteration 1 RMS(Cart)= 0.05526210 RMS(Int)= 0.00311477 Iteration 2 RMS(Cart)= 0.00247524 RMS(Int)= 0.00148525 Iteration 3 RMS(Cart)= 0.00000442 RMS(Int)= 0.00148524 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00148524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61466 -0.00609 0.00000 -0.01322 -0.01299 2.60167 R2 2.67548 -0.00427 0.00000 0.00386 0.00434 2.67983 R3 2.08563 -0.00278 0.00000 -0.00327 -0.00327 2.08236 R4 4.21172 -0.02344 0.00000 0.00386 0.00379 4.21551 R5 2.08233 0.00767 0.00000 0.00486 0.00486 2.08719 R6 2.06647 0.00665 0.00000 0.00514 0.00514 2.07161 R7 2.60917 -0.00673 0.00000 -0.01347 -0.01320 2.59597 R8 4.44170 -0.02662 0.00000 -0.05922 -0.05946 4.38224 R9 2.08028 0.00762 0.00000 0.00522 0.00522 2.08550 R10 2.06545 0.00658 0.00000 0.00491 0.00491 2.07037 R11 2.08645 -0.00281 0.00000 -0.00328 -0.00328 2.08317 R12 2.08748 -0.00038 0.00000 -0.00621 -0.00621 2.08127 R13 2.08887 -0.00043 0.00000 -0.00567 -0.00567 2.08320 R14 2.55173 0.03961 0.00000 0.01505 0.01456 2.56629 R15 2.08481 -0.00048 0.00000 -0.00585 -0.00585 2.07896 R16 2.08658 -0.00055 0.00000 -0.00578 -0.00578 2.08080 A1 2.09004 0.00247 0.00000 0.01163 0.01105 2.10109 A2 2.17446 -0.00847 0.00000 -0.03043 -0.03092 2.14354 A3 2.00749 0.00671 0.00000 0.02687 0.02648 2.03397 A4 1.68505 0.00540 0.00000 0.00824 0.00752 1.69257 A5 2.08790 -0.00014 0.00000 0.00631 0.00536 2.09326 A6 2.17153 -0.00031 0.00000 0.01156 0.00640 2.17793 A7 1.80083 -0.00790 0.00000 -0.02609 -0.02590 1.77493 A8 1.98886 -0.01681 0.00000 -0.12580 -0.12590 1.86296 A9 1.71069 0.01451 0.00000 0.09328 0.09093 1.80162 A10 1.64885 0.00573 0.00000 0.01453 0.01396 1.66280 A11 2.10040 -0.00061 0.00000 0.00159 0.00070 2.10109 A12 2.17556 -0.00049 0.00000 0.01110 0.00635 2.18191 A13 1.79968 -0.00794 0.00000 -0.02722 -0.02705 1.77263 A14 2.00376 -0.01720 0.00000 -0.13134 -0.13146 1.87230 A15 1.71651 0.01458 0.00000 0.09301 0.09053 1.80703 A16 2.08960 0.00284 0.00000 0.01453 0.01395 2.10356 A17 2.00369 0.00661 0.00000 0.02632 0.02592 2.02961 A18 2.17722 -0.00868 0.00000 -0.03206 -0.03262 2.14460 A19 1.73929 -0.00817 0.00000 -0.06819 -0.06727 1.67201 A20 1.75464 -0.00879 0.00000 -0.06368 -0.06283 1.69181 A21 1.90969 -0.00353 0.00000 -0.00515 -0.00520 1.90449 A22 1.93482 0.00021 0.00000 0.02428 0.01899 1.95381 A23 2.04714 0.00878 0.00000 0.04030 0.03843 2.08558 A24 2.02966 0.00571 0.00000 0.03438 0.03211 2.06176 A25 1.86936 -0.00193 0.00000 0.01799 0.01772 1.88708 A26 1.75247 -0.00869 0.00000 -0.07858 -0.07795 1.67453 A27 1.75442 -0.00965 0.00000 -0.07651 -0.07594 1.67847 A28 2.05390 0.00830 0.00000 0.03637 0.03524 2.08913 A29 2.03279 0.00550 0.00000 0.03423 0.03274 2.06553 A30 1.94732 0.00020 0.00000 0.02381 0.01725 1.96457 D1 -1.14699 0.00157 0.00000 0.02294 0.02249 -1.12450 D2 -3.05334 0.00758 0.00000 0.04679 0.04690 -3.00644 D3 1.03521 -0.01657 0.00000 -0.13364 -0.13517 0.90004 D4 2.16309 -0.00449 0.00000 -0.04002 -0.03958 2.12351 D5 0.25673 0.00152 0.00000 -0.01618 -0.01516 0.24157 D6 -1.93790 -0.02263 0.00000 -0.19661 -0.19723 -2.13513 D7 -0.03680 0.00012 0.00000 0.00428 0.00423 -0.03257 D8 -3.01603 -0.00394 0.00000 -0.04837 -0.04958 -3.06561 D9 2.95186 0.00422 0.00000 0.05618 0.05723 3.00908 D10 -0.02738 0.00017 0.00000 0.00353 0.00342 -0.02396 D11 -3.11613 -0.00060 0.00000 -0.01618 -0.01583 -3.13196 D12 -1.13494 -0.00498 0.00000 -0.02649 -0.02478 -1.15971 D13 1.01014 -0.00474 0.00000 -0.02360 -0.02286 0.98728 D14 -0.97733 -0.00111 0.00000 -0.01401 -0.01490 -0.99223 D15 1.00386 -0.00549 0.00000 -0.02432 -0.02384 0.98002 D16 -3.13425 -0.00525 0.00000 -0.02143 -0.02193 3.12701 D17 0.85726 0.00538 0.00000 0.03425 0.03255 0.88980 D18 2.83845 0.00101 0.00000 0.02395 0.02361 2.86205 D19 -1.29966 0.00125 0.00000 0.02683 0.02552 -1.27414 D20 1.13195 -0.00126 0.00000 -0.01740 -0.01707 1.11488 D21 -2.18918 0.00489 0.00000 0.04718 0.04656 -2.14263 D22 3.01741 -0.00721 0.00000 -0.04006 -0.04014 2.97726 D23 -0.30372 -0.00106 0.00000 0.02453 0.02348 -0.28024 D24 -1.04005 0.01699 0.00000 0.13959 0.14102 -0.89904 D25 1.92200 0.02313 0.00000 0.20417 0.20464 2.12665 D26 -0.95194 0.00448 0.00000 0.02084 0.02014 -0.93180 D27 -3.10594 0.00018 0.00000 0.01068 0.01115 -3.09479 D28 1.17922 0.00523 0.00000 0.03005 0.02768 1.20690 D29 -3.09142 0.00517 0.00000 0.02100 0.02154 -3.06988 D30 1.03777 0.00088 0.00000 0.01084 0.01254 1.05031 D31 -0.96025 0.00593 0.00000 0.03020 0.02907 -0.93118 D32 1.34558 -0.00104 0.00000 -0.02336 -0.02228 1.32330 D33 -0.80842 -0.00534 0.00000 -0.03352 -0.03127 -0.83969 D34 -2.80644 -0.00029 0.00000 -0.01416 -0.01475 -2.82118 D35 -0.03395 0.00014 0.00000 0.00193 0.00188 -0.03207 D36 1.92115 -0.00757 0.00000 -0.06436 -0.06503 1.85612 D37 -1.98017 0.01044 0.00000 0.06659 0.06732 -1.91285 D38 -1.99666 0.00782 0.00000 0.06838 0.06918 -1.92749 D39 -0.04156 0.00010 0.00000 0.00209 0.00226 -0.03930 D40 2.34031 0.01811 0.00000 0.13304 0.13461 2.47492 D41 1.93785 -0.01000 0.00000 -0.06165 -0.06259 1.87526 D42 -2.39024 -0.01771 0.00000 -0.12794 -0.12950 -2.51974 D43 -0.00837 0.00030 0.00000 0.00300 0.00285 -0.00552 Item Value Threshold Converged? Maximum Force 0.039606 0.000450 NO RMS Force 0.009585 0.000300 NO Maximum Displacement 0.194261 0.001800 NO RMS Displacement 0.055484 0.001200 NO Predicted change in Energy=-3.360623D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.133039 0.455922 0.034638 2 6 0 -1.798921 0.208016 0.267212 3 6 0 -2.789302 2.839995 0.308716 4 6 0 -3.626595 1.785363 0.037008 5 1 0 -3.881500 -0.346936 -0.062795 6 1 0 -4.716253 1.901821 -0.082574 7 6 0 -1.011527 1.236819 -1.548780 8 1 0 0.049367 1.018512 -1.349164 9 1 0 -1.441988 0.544686 -2.291008 10 6 0 -1.440070 2.525448 -1.550940 11 1 0 -0.733164 3.335327 -1.317095 12 1 0 -2.193750 2.824521 -2.295907 13 1 0 -3.132795 3.878149 0.159791 14 1 0 -1.397320 -0.812746 0.138096 15 1 0 -2.129956 2.910676 1.180833 16 1 0 -1.230404 0.595086 1.120866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376742 0.000000 3 C 2.424269 2.812453 0.000000 4 C 1.418103 2.425162 1.373730 0.000000 5 H 1.101938 2.180369 3.389314 2.149799 0.000000 6 H 2.147307 3.391482 2.178628 1.102369 2.398772 7 C 2.760041 2.230752 3.030008 3.107122 3.599052 8 H 3.515555 2.585681 3.758245 4.002778 4.355561 9 H 2.876833 2.604850 3.720519 3.425120 3.422155 10 C 3.108559 2.967313 2.318983 2.801820 4.052869 11 H 3.984665 3.664143 2.667643 3.550765 5.004433 12 H 3.453109 3.683961 2.671887 2.928376 4.230062 13 H 3.424515 3.906486 1.103598 2.153756 4.296678 14 H 2.152427 1.104495 3.912703 3.424917 2.535447 15 H 2.888903 2.872048 1.095592 2.194218 3.902122 16 H 2.195286 1.096249 2.851205 2.886735 3.052339 6 7 8 9 10 6 H 0.000000 7 C 4.039429 0.000000 8 H 5.009553 1.101363 0.000000 9 H 4.176100 1.102383 1.826395 0.000000 10 C 3.643952 1.358021 2.128378 2.114503 0.000000 11 H 4.409533 2.129530 2.445611 3.039508 1.100138 12 H 3.480408 2.115809 3.031429 2.400586 1.101115 13 H 2.544004 3.794155 4.536587 4.469588 2.760745 14 H 4.293354 2.682369 2.767373 2.783014 3.741418 15 H 3.050069 3.391676 3.838049 4.257333 2.843752 16 H 3.912412 2.754404 2.813921 3.418801 3.302848 11 12 13 14 15 11 H 0.000000 12 H 1.830930 0.000000 13 H 2.869508 2.832382 0.000000 14 H 4.445806 4.448413 5.001683 0.000000 15 H 2.893268 3.478392 1.727488 3.935470 0.000000 16 H 3.701327 4.191987 3.914238 1.725018 2.484904 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 1.151257 0.811825 -0.380955 2 6 0 0.327488 1.421847 0.538117 3 6 0 0.624487 -1.374842 0.523524 4 6 0 1.284593 -0.599883 -0.398882 5 1 0 1.806403 1.376930 -1.063382 6 1 0 2.017035 -1.012078 -1.112211 7 6 0 -1.591497 0.559502 -0.203578 8 1 0 -2.233538 1.065647 0.534392 9 1 0 -1.600331 1.073599 -1.178706 10 6 0 -1.502935 -0.795600 -0.194973 11 1 0 -2.042736 -1.372238 0.570799 12 1 0 -1.449195 -1.322156 -1.160532 13 1 0 0.602742 -2.473035 0.416623 14 1 0 0.128539 2.505875 0.465912 15 1 0 0.654050 -1.223331 1.608186 16 1 0 0.356678 1.243690 1.619398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2924603 3.5054001 2.3354089 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 140.0488120944 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000055 0.007991 0.001368 Ang= 0.93 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) = 0.150516249248 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0071 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 0.000106415 0.016686114 0.018733784 2 6 -0.006791307 -0.029928648 0.004733735 3 6 -0.022291570 0.018391771 0.000737820 4 6 0.010291141 -0.013543236 0.018952036 5 1 0.006150641 -0.002052185 -0.014048584 6 1 0.003612804 0.005997322 -0.014163598 7 6 0.012943285 -0.007969641 -0.010161531 8 1 -0.003351140 -0.004269009 0.012867099 9 1 -0.006440883 -0.006528261 0.009910856 10 6 0.003882682 0.014027926 -0.006624418 11 1 -0.005737030 0.001436352 0.012278654 12 1 -0.009791069 0.001571222 0.010569352 13 1 -0.004552933 -0.000195415 -0.010477809 14 1 -0.003633659 -0.002889886 -0.010749823 15 1 0.021282864 -0.017213981 -0.011214803 16 1 0.004319758 0.026479556 -0.011342768 ------------------------------------------------------------------- Cartesian Forces: Max 0.029928648 RMS 0.012008052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018667708 RMS 0.006348186 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10054 0.00070 0.00108 0.00525 0.00677 Eigenvalues --- 0.01383 0.01581 0.02079 0.02127 0.02158 Eigenvalues --- 0.02990 0.03300 0.03369 0.03591 0.03895 Eigenvalues --- 0.04416 0.04469 0.04841 0.05203 0.05378 Eigenvalues --- 0.06351 0.06886 0.07990 0.09196 0.10125 Eigenvalues --- 0.10701 0.13206 0.16113 0.31383 0.31781 Eigenvalues --- 0.31979 0.32421 0.34017 0.34354 0.35554 Eigenvalues --- 0.37156 0.37480 0.37485 0.43215 0.43659 Eigenvalues --- 0.59111 0.92840 Eigenvectors required to have negative eigenvalues: R8 R4 D42 D40 R1 1 0.63727 0.61801 -0.12333 0.11874 -0.11467 D24 R7 D3 D25 D6 1 0.11438 -0.11380 -0.11249 0.10552 -0.10534 RFO step: Lambda0=4.951288643D-04 Lambda=-4.09021794D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.713 Iteration 1 RMS(Cart)= 0.05790452 RMS(Int)= 0.00350619 Iteration 2 RMS(Cart)= 0.00286847 RMS(Int)= 0.00118845 Iteration 3 RMS(Cart)= 0.00001023 RMS(Int)= 0.00118839 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00118839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60167 -0.00648 0.00000 -0.01892 -0.01887 2.58279 R2 2.67983 -0.00450 0.00000 -0.00203 -0.00178 2.67804 R3 2.08236 -0.00144 0.00000 -0.00100 -0.00100 2.08136 R4 4.21551 -0.01316 0.00000 -0.01999 -0.01998 4.19553 R5 2.08719 0.00261 0.00000 -0.00285 -0.00285 2.08435 R6 2.07161 0.00276 0.00000 0.00210 0.00210 2.07371 R7 2.59597 -0.00594 0.00000 -0.01492 -0.01471 2.58126 R8 4.38224 -0.01687 0.00000 -0.09414 -0.09431 4.28794 R9 2.08550 0.00265 0.00000 -0.00243 -0.00243 2.08307 R10 2.07037 0.00277 0.00000 0.00213 0.00213 2.07249 R11 2.08317 -0.00140 0.00000 -0.00121 -0.00121 2.08197 R12 2.08127 -0.00005 0.00000 -0.00287 -0.00287 2.07841 R13 2.08320 -0.00006 0.00000 -0.00302 -0.00302 2.08018 R14 2.56629 0.01547 0.00000 0.00638 0.00613 2.57242 R15 2.07896 -0.00002 0.00000 -0.00228 -0.00228 2.07668 R16 2.08080 -0.00002 0.00000 -0.00240 -0.00240 2.07840 A1 2.10109 0.00153 0.00000 0.01155 0.01072 2.11181 A2 2.14354 -0.00477 0.00000 -0.02261 -0.02305 2.12049 A3 2.03397 0.00367 0.00000 0.01660 0.01619 2.05016 A4 1.69257 0.00371 0.00000 0.01743 0.01642 1.70900 A5 2.09326 0.00004 0.00000 0.01064 0.00979 2.10305 A6 2.17793 -0.00097 0.00000 -0.00836 -0.01308 2.16485 A7 1.77493 -0.00472 0.00000 -0.01335 -0.01326 1.76167 A8 1.86296 -0.01350 0.00000 -0.13946 -0.14041 1.72256 A9 1.80162 0.00999 0.00000 0.08560 0.08321 1.88483 A10 1.66280 0.00409 0.00000 0.02809 0.02732 1.69013 A11 2.10109 -0.00020 0.00000 0.00729 0.00644 2.10753 A12 2.18191 -0.00114 0.00000 -0.01054 -0.01446 2.16746 A13 1.77263 -0.00481 0.00000 -0.01572 -0.01566 1.75697 A14 1.87230 -0.01384 0.00000 -0.14612 -0.14717 1.72513 A15 1.80703 0.00998 0.00000 0.08513 0.08248 1.88951 A16 2.10356 0.00151 0.00000 0.01210 0.01139 2.11495 A17 2.02961 0.00376 0.00000 0.01773 0.01722 2.04683 A18 2.14460 -0.00480 0.00000 -0.02361 -0.02418 2.12042 A19 1.67201 -0.00581 0.00000 -0.06049 -0.05988 1.61213 A20 1.69181 -0.00619 0.00000 -0.05455 -0.05384 1.63798 A21 1.90449 -0.00176 0.00000 -0.00145 -0.00163 1.90286 A22 1.95381 0.00033 0.00000 0.02165 0.01784 1.97164 A23 2.08558 0.00468 0.00000 0.02468 0.02319 2.10877 A24 2.06176 0.00322 0.00000 0.02420 0.02251 2.08427 A25 1.88708 -0.00065 0.00000 0.01737 0.01695 1.90403 A26 1.67453 -0.00631 0.00000 -0.06865 -0.06798 1.60655 A27 1.67847 -0.00681 0.00000 -0.06448 -0.06393 1.61455 A28 2.08913 0.00453 0.00000 0.02276 0.02177 2.11090 A29 2.06553 0.00314 0.00000 0.02338 0.02229 2.08783 A30 1.96457 0.00013 0.00000 0.01967 0.01505 1.97962 D1 -1.12450 0.00203 0.00000 0.03357 0.03305 -1.09145 D2 -3.00644 0.00528 0.00000 0.03497 0.03508 -2.97136 D3 0.90004 -0.01300 0.00000 -0.13816 -0.13885 0.76120 D4 2.12351 -0.00317 0.00000 -0.03151 -0.03146 2.09205 D5 0.24157 0.00008 0.00000 -0.03010 -0.02943 0.21214 D6 -2.13513 -0.01819 0.00000 -0.20324 -0.20335 -2.33849 D7 -0.03257 0.00027 0.00000 0.00744 0.00736 -0.02521 D8 -3.06561 -0.00417 0.00000 -0.05307 -0.05408 -3.11970 D9 3.00908 0.00465 0.00000 0.06624 0.06703 3.07611 D10 -0.02396 0.00022 0.00000 0.00573 0.00559 -0.01838 D11 -3.13196 -0.00145 0.00000 -0.03112 -0.03070 3.12052 D12 -1.15971 -0.00314 0.00000 -0.02846 -0.02696 -1.18667 D13 0.98728 -0.00322 0.00000 -0.02873 -0.02799 0.95928 D14 -0.99223 -0.00152 0.00000 -0.01792 -0.01881 -1.01104 D15 0.98002 -0.00321 0.00000 -0.01526 -0.01506 0.96496 D16 3.12701 -0.00329 0.00000 -0.01553 -0.01610 3.11091 D17 0.88980 0.00332 0.00000 0.02649 0.02520 0.91501 D18 2.86205 0.00164 0.00000 0.02915 0.02894 2.89100 D19 -1.27414 0.00155 0.00000 0.02888 0.02791 -1.24624 D20 1.11488 -0.00174 0.00000 -0.02752 -0.02719 1.08768 D21 -2.14263 0.00358 0.00000 0.03993 0.03962 -2.10301 D22 2.97726 -0.00490 0.00000 -0.02628 -0.02636 2.95091 D23 -0.28024 0.00041 0.00000 0.04116 0.04045 -0.23979 D24 -0.89904 0.01335 0.00000 0.14342 0.14399 -0.75505 D25 2.12665 0.01867 0.00000 0.21086 0.21080 2.33744 D26 -0.93180 0.00312 0.00000 0.02628 0.02560 -0.90620 D27 -3.09479 0.00127 0.00000 0.02696 0.02715 -3.06764 D28 1.20690 0.00326 0.00000 0.02849 0.02662 1.23353 D29 -3.06988 0.00325 0.00000 0.01394 0.01454 -3.05534 D30 1.05031 0.00140 0.00000 0.01462 0.01610 1.06641 D31 -0.93118 0.00339 0.00000 0.01615 0.01557 -0.91561 D32 1.32330 -0.00136 0.00000 -0.02651 -0.02595 1.29735 D33 -0.83969 -0.00322 0.00000 -0.02583 -0.02440 -0.86409 D34 -2.82118 -0.00122 0.00000 -0.02431 -0.02493 -2.84611 D35 -0.03207 0.00016 0.00000 0.00200 0.00189 -0.03017 D36 1.85612 -0.00590 0.00000 -0.06067 -0.06111 1.79500 D37 -1.91285 0.00747 0.00000 0.05875 0.05912 -1.85372 D38 -1.92749 0.00622 0.00000 0.06652 0.06696 -1.86053 D39 -0.03930 0.00016 0.00000 0.00385 0.00395 -0.03535 D40 2.47492 0.01353 0.00000 0.12326 0.12419 2.59911 D41 1.87526 -0.00708 0.00000 -0.05444 -0.05503 1.82023 D42 -2.51974 -0.01314 0.00000 -0.11710 -0.11803 -2.63777 D43 -0.00552 0.00024 0.00000 0.00231 0.00220 -0.00331 Item Value Threshold Converged? Maximum Force 0.018668 0.000450 NO RMS Force 0.006348 0.000300 NO Maximum Displacement 0.225302 0.001800 NO RMS Displacement 0.058779 0.001200 NO Predicted change in Energy=-2.430789D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.134963 0.452791 0.052274 2 6 0 -1.809243 0.190780 0.256813 3 6 0 -2.793212 2.842353 0.279467 4 6 0 -3.624084 1.782864 0.049372 5 1 0 -3.868542 -0.358504 -0.077212 6 1 0 -4.706653 1.922365 -0.100263 7 6 0 -1.011072 1.238832 -1.530278 8 1 0 0.028221 0.995015 -1.265548 9 1 0 -1.453010 0.522412 -2.239613 10 6 0 -1.449123 2.527658 -1.521397 11 1 0 -0.784268 3.348403 -1.218095 12 1 0 -2.236035 2.839250 -2.223775 13 1 0 -3.134419 3.875290 0.101395 14 1 0 -1.408716 -0.824887 0.100026 15 1 0 -2.024733 2.864304 1.061608 16 1 0 -1.197367 0.681736 1.024123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366755 0.000000 3 C 2.424545 2.828347 0.000000 4 C 1.417160 2.423099 1.365946 0.000000 5 H 1.101411 2.157313 3.395444 2.158991 0.000000 6 H 2.157110 3.394241 2.156810 1.101729 2.430087 7 C 2.762833 2.220177 3.003744 3.101467 3.581623 8 H 3.469351 2.518065 3.709476 3.960941 4.292892 9 H 2.843688 2.543428 3.677503 3.397316 3.359581 10 C 3.102188 2.958498 2.269078 2.784329 4.033508 11 H 3.940073 3.632700 2.556293 3.481658 4.955353 12 H 3.418137 3.653746 2.564503 2.865280 4.183114 13 H 3.422851 3.918655 1.102312 2.149587 4.300680 14 H 2.148177 1.102988 3.923987 3.422102 2.509914 15 H 2.840204 2.800332 1.096716 2.179921 3.883688 16 H 2.179720 1.097358 2.787382 2.837530 3.070865 6 7 8 9 10 6 H 0.000000 7 C 4.021129 0.000000 8 H 4.963557 1.099845 0.000000 9 H 4.137980 1.100783 1.834721 0.000000 10 C 3.605204 1.361265 2.144062 2.129991 0.000000 11 H 4.320675 2.144572 2.490146 3.078464 1.098930 12 H 3.384367 2.131387 3.073476 2.445632 1.099843 13 H 2.515253 3.757908 4.490747 4.421453 2.699960 14 H 4.296963 2.659877 2.691027 2.700201 3.724272 15 H 3.070812 3.222971 3.622777 4.087711 2.667690 16 H 3.888250 2.621074 2.615876 3.277608 3.154438 11 12 13 14 15 11 H 0.000000 12 H 1.838003 0.000000 13 H 2.746247 2.699424 0.000000 14 H 4.420829 4.417058 5.006966 0.000000 15 H 2.640104 3.292266 1.781995 3.861896 0.000000 16 H 3.508462 4.035163 3.847387 1.780038 2.334425 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 1.185149 0.787590 -0.345367 2 6 0 0.347437 1.426912 0.524993 3 6 0 0.562185 -1.393239 0.511555 4 6 0 1.280796 -0.626253 -0.360878 5 1 0 1.838415 1.348496 -1.032196 6 1 0 1.990960 -1.076459 -1.072768 7 6 0 -1.568135 0.592059 -0.225200 8 1 0 -2.153477 1.133610 0.532267 9 1 0 -1.510270 1.126141 -1.185997 10 6 0 -1.495886 -0.767205 -0.210347 11 1 0 -1.992921 -1.350953 0.576953 12 1 0 -1.383868 -1.316048 -1.156856 13 1 0 0.500110 -2.486160 0.382090 14 1 0 0.157163 2.508854 0.426101 15 1 0 0.443090 -1.166182 1.577880 16 1 0 0.241520 1.159516 1.583990 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3144581 3.5967056 2.3553152 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 140.6664181373 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.000354 0.010295 0.011170 Ang= 1.74 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) = 0.126481237460 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0059 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 -0.003781378 0.009245855 0.013273670 2 6 -0.000120965 -0.022462493 0.009570534 3 6 -0.013471433 0.015762266 0.006123173 4 6 0.002878061 -0.008956925 0.013877347 5 1 0.003158202 -0.000517231 -0.011279207 6 1 0.002320626 0.002663140 -0.011294877 7 6 0.009084419 0.001662592 -0.011064797 8 1 -0.002706635 -0.001879212 0.009022815 9 1 -0.004710753 -0.003708281 0.006657777 10 6 0.006661078 0.004618218 -0.008030202 11 1 -0.003380212 -0.000186875 0.008348085 12 1 -0.006291890 0.000083898 0.006928490 13 1 -0.003024789 -0.000960839 -0.005095883 14 1 -0.002849545 -0.001176364 -0.005478653 15 1 0.013417027 -0.010858897 -0.010779640 16 1 0.002818186 0.016671149 -0.010778633 ------------------------------------------------------------------- Cartesian Forces: Max 0.022462493 RMS 0.008501355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013625037 RMS 0.003886174 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10104 0.00074 0.00132 0.00584 0.00673 Eigenvalues --- 0.01377 0.01686 0.02068 0.02113 0.02187 Eigenvalues --- 0.02941 0.03273 0.03298 0.03584 0.03881 Eigenvalues --- 0.04397 0.04414 0.04689 0.05136 0.05203 Eigenvalues --- 0.06329 0.06786 0.07947 0.09011 0.09870 Eigenvalues --- 0.10601 0.12853 0.16084 0.31381 0.31780 Eigenvalues --- 0.31967 0.32406 0.34016 0.34350 0.35699 Eigenvalues --- 0.37107 0.37478 0.37488 0.43232 0.43636 Eigenvalues --- 0.58971 0.92773 Eigenvectors required to have negative eigenvalues: R8 R4 D42 D40 D24 1 0.62685 0.61339 -0.13392 0.12977 0.12761 D3 D25 D6 R1 R7 1 -0.12544 0.12416 -0.12340 -0.11329 -0.11247 RFO step: Lambda0=5.516662106D-05 Lambda=-2.28935877D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.05930439 RMS(Int)= 0.00309736 Iteration 2 RMS(Cart)= 0.00265437 RMS(Int)= 0.00072267 Iteration 3 RMS(Cart)= 0.00000683 RMS(Int)= 0.00072262 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58279 0.00108 0.00000 0.01413 0.01403 2.59682 R2 2.67804 -0.00185 0.00000 -0.01166 -0.01169 2.66635 R3 2.08136 -0.00040 0.00000 0.00015 0.00015 2.08152 R4 4.19553 -0.00390 0.00000 -0.07080 -0.07071 4.12481 R5 2.08435 0.00083 0.00000 -0.00633 -0.00633 2.07802 R6 2.07371 0.00149 0.00000 0.00197 0.00197 2.07567 R7 2.58126 0.00027 0.00000 0.01202 0.01209 2.59335 R8 4.28794 -0.00649 0.00000 -0.12152 -0.12159 4.16635 R9 2.08307 0.00086 0.00000 -0.00572 -0.00572 2.07735 R10 2.07249 0.00150 0.00000 0.00239 0.00239 2.07488 R11 2.08197 -0.00041 0.00000 -0.00002 -0.00002 2.08195 R12 2.07841 0.00003 0.00000 -0.00032 -0.00032 2.07809 R13 2.08018 0.00001 0.00000 -0.00125 -0.00125 2.07892 R14 2.57242 0.00419 0.00000 0.00793 0.00796 2.58038 R15 2.07668 0.00012 0.00000 0.00031 0.00031 2.07699 R16 2.07840 0.00010 0.00000 -0.00031 -0.00031 2.07809 A1 2.11181 0.00058 0.00000 0.00809 0.00706 2.11887 A2 2.12049 -0.00187 0.00000 -0.01696 -0.01742 2.10307 A3 2.05016 0.00143 0.00000 0.01126 0.01078 2.06094 A4 1.70900 0.00178 0.00000 0.02620 0.02504 1.73403 A5 2.10305 0.00013 0.00000 0.00776 0.00697 2.11003 A6 2.16485 -0.00079 0.00000 -0.02627 -0.02911 2.13574 A7 1.76167 -0.00213 0.00000 0.00385 0.00388 1.76555 A8 1.72256 -0.00980 0.00000 -0.14115 -0.14244 1.58012 A9 1.88483 0.00584 0.00000 0.07522 0.07360 1.95843 A10 1.69013 0.00243 0.00000 0.03846 0.03752 1.72765 A11 2.10753 -0.00017 0.00000 0.00593 0.00492 2.11245 A12 2.16746 -0.00085 0.00000 -0.02724 -0.02918 2.13827 A13 1.75697 -0.00224 0.00000 0.00321 0.00323 1.76020 A14 1.72513 -0.01016 0.00000 -0.15000 -0.15129 1.57384 A15 1.88951 0.00582 0.00000 0.07325 0.07141 1.96093 A16 2.11495 0.00054 0.00000 0.00821 0.00729 2.12224 A17 2.04683 0.00157 0.00000 0.01282 0.01217 2.05900 A18 2.12042 -0.00194 0.00000 -0.01809 -0.01871 2.10171 A19 1.61213 -0.00405 0.00000 -0.04831 -0.04810 1.56403 A20 1.63798 -0.00412 0.00000 -0.04401 -0.04363 1.59434 A21 1.90286 -0.00017 0.00000 0.00957 0.00939 1.91225 A22 1.97164 0.00047 0.00000 0.01998 0.01775 1.98939 A23 2.10877 0.00202 0.00000 0.00808 0.00746 2.11623 A24 2.08427 0.00159 0.00000 0.01320 0.01253 2.09680 A25 1.90403 0.00031 0.00000 0.01374 0.01337 1.91741 A26 1.60655 -0.00404 0.00000 -0.04582 -0.04543 1.56112 A27 1.61455 -0.00447 0.00000 -0.04410 -0.04381 1.57074 A28 2.11090 0.00186 0.00000 0.00657 0.00607 2.11697 A29 2.08783 0.00164 0.00000 0.01100 0.01061 2.09844 A30 1.97962 0.00025 0.00000 0.01822 0.01615 1.99577 D1 -1.09145 0.00201 0.00000 0.04350 0.04307 -1.04838 D2 -2.97136 0.00336 0.00000 0.01889 0.01892 -2.95244 D3 0.76120 -0.00923 0.00000 -0.12294 -0.12294 0.63826 D4 2.09205 -0.00214 0.00000 -0.02605 -0.02617 2.06588 D5 0.21214 -0.00079 0.00000 -0.05066 -0.05032 0.16182 D6 -2.33849 -0.01338 0.00000 -0.19249 -0.19218 -2.53066 D7 -0.02521 0.00033 0.00000 0.00965 0.00956 -0.01565 D8 -3.11970 -0.00370 0.00000 -0.05970 -0.06065 3.10284 D9 3.07611 0.00424 0.00000 0.07583 0.07653 -3.13055 D10 -0.01838 0.00021 0.00000 0.00648 0.00632 -0.01206 D11 3.12052 -0.00151 0.00000 -0.04293 -0.04288 3.07765 D12 -1.18667 -0.00171 0.00000 -0.03050 -0.02952 -1.21619 D13 0.95928 -0.00188 0.00000 -0.03307 -0.03262 0.92666 D14 -1.01104 -0.00143 0.00000 -0.02512 -0.02580 -1.03684 D15 0.96496 -0.00163 0.00000 -0.01269 -0.01245 0.95251 D16 3.11091 -0.00180 0.00000 -0.01527 -0.01554 3.09536 D17 0.91501 0.00160 0.00000 0.01730 0.01648 0.93148 D18 2.89100 0.00140 0.00000 0.02973 0.02984 2.92083 D19 -1.24624 0.00123 0.00000 0.02716 0.02674 -1.21950 D20 1.08768 -0.00183 0.00000 -0.04153 -0.04137 1.04632 D21 -2.10301 0.00246 0.00000 0.03164 0.03140 -2.07161 D22 2.95091 -0.00298 0.00000 -0.01057 -0.01058 2.94032 D23 -0.23979 0.00131 0.00000 0.06259 0.06218 -0.17760 D24 -0.75505 0.00933 0.00000 0.12595 0.12592 -0.62913 D25 2.33744 0.01363 0.00000 0.19912 0.19868 2.53612 D26 -0.90620 0.00168 0.00000 0.02943 0.02909 -0.87711 D27 -3.06764 0.00134 0.00000 0.03866 0.03881 -3.02883 D28 1.23353 0.00160 0.00000 0.02585 0.02504 1.25857 D29 -3.05534 0.00172 0.00000 0.01067 0.01090 -3.04444 D30 1.06641 0.00138 0.00000 0.01990 0.02061 1.08703 D31 -0.91561 0.00164 0.00000 0.00709 0.00685 -0.90876 D32 1.29735 -0.00119 0.00000 -0.02766 -0.02766 1.26968 D33 -0.86409 -0.00154 0.00000 -0.01844 -0.01795 -0.88203 D34 -2.84611 -0.00127 0.00000 -0.03124 -0.03171 -2.87783 D35 -0.03017 -0.00003 0.00000 0.00155 0.00144 -0.02873 D36 1.79500 -0.00400 0.00000 -0.04370 -0.04391 1.75110 D37 -1.85372 0.00454 0.00000 0.04210 0.04220 -1.81153 D38 -1.86053 0.00420 0.00000 0.05211 0.05223 -1.80830 D39 -0.03535 0.00023 0.00000 0.00687 0.00688 -0.02847 D40 2.59911 0.00878 0.00000 0.09266 0.09299 2.69209 D41 1.82023 -0.00452 0.00000 -0.04049 -0.04073 1.77950 D42 -2.63777 -0.00849 0.00000 -0.08574 -0.08608 -2.72386 D43 -0.00331 0.00005 0.00000 0.00005 0.00002 -0.00329 Item Value Threshold Converged? Maximum Force 0.013625 0.000450 NO RMS Force 0.003886 0.000300 NO Maximum Displacement 0.264913 0.001800 NO RMS Displacement 0.059877 0.001200 NO Predicted change in Energy=-1.374816D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.145783 0.450265 0.072068 2 6 0 -1.809180 0.176525 0.236157 3 6 0 -2.791351 2.847707 0.244687 4 6 0 -3.629632 1.775675 0.067599 5 1 0 -3.868267 -0.366016 -0.086009 6 1 0 -4.706357 1.932136 -0.105516 7 6 0 -1.013913 1.240712 -1.495745 8 1 0 0.006409 0.985472 -1.174685 9 1 0 -1.462364 0.508928 -2.183965 10 6 0 -1.458490 2.531725 -1.482886 11 1 0 -0.819639 3.351992 -1.126457 12 1 0 -2.264078 2.846700 -2.161941 13 1 0 -3.136150 3.874150 0.055060 14 1 0 -1.414735 -0.835350 0.063734 15 1 0 -1.927307 2.815770 0.921422 16 1 0 -1.166383 0.764269 0.905374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374179 0.000000 3 C 2.429639 2.846040 0.000000 4 C 1.410972 2.428938 1.372344 0.000000 5 H 1.101492 2.153597 3.405454 2.160412 0.000000 6 H 2.159368 3.404783 2.151316 1.101719 2.446279 7 C 2.761831 2.182756 2.961557 3.093899 3.565987 8 H 3.431786 2.437464 3.648287 3.922816 4.245568 9 H 2.815497 2.467339 3.624147 3.372127 3.309881 10 C 3.097953 2.936845 2.204738 2.772990 4.019352 11 H 3.907355 3.594370 2.453974 3.436074 4.919374 12 H 3.392801 3.617684 2.463711 2.825364 4.147826 13 H 3.423941 3.932693 1.099287 2.155755 4.305218 14 H 2.156248 1.099640 3.936080 3.423921 2.502502 15 H 2.793152 2.729314 1.097981 2.169959 3.860829 16 H 2.170489 1.098400 2.723552 2.791487 3.092015 6 7 8 9 10 6 H 0.000000 7 C 4.005614 0.000000 8 H 4.924374 1.099675 0.000000 9 H 4.107184 1.100119 1.844731 0.000000 10 C 3.578448 1.365478 2.152166 2.140849 0.000000 11 H 4.262028 2.152120 2.507010 3.100714 1.099095 12 H 3.321150 2.141478 3.097411 2.471519 1.099680 13 H 2.502549 3.720736 4.442118 4.374873 2.642333 14 H 4.303766 2.627292 2.620825 2.619447 3.705556 15 H 3.091687 3.026184 3.388644 3.896295 2.466003 16 H 3.862282 2.452675 2.398128 3.113971 2.985467 11 12 13 14 15 11 H 0.000000 12 H 1.847687 0.000000 13 H 2.652330 2.594466 0.000000 14 H 4.393692 4.385488 5.014254 0.000000 15 H 2.389199 3.101854 1.825392 3.785371 0.000000 16 H 3.308304 3.866506 3.778144 1.824505 2.188131 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 1.231862 0.750650 -0.304700 2 6 0 0.359048 1.429688 0.511063 3 6 0 0.476550 -1.413903 0.499885 4 6 0 1.282376 -0.659376 -0.315383 5 1 0 1.897066 1.298553 -0.990698 6 1 0 1.977114 -1.146260 -1.018283 7 6 0 -1.526957 0.634953 -0.247756 8 1 0 -2.067607 1.200794 0.524777 9 1 0 -1.404229 1.178339 -1.196403 10 6 0 -1.488387 -0.729858 -0.229481 11 1 0 -1.973896 -1.304015 0.572164 12 1 0 -1.337699 -1.292052 -1.162500 13 1 0 0.383732 -2.499910 0.357042 14 1 0 0.198343 2.510804 0.390355 15 1 0 0.210564 -1.102489 1.518627 16 1 0 0.109657 1.083309 1.523144 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3490461 3.6952032 2.3762946 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 141.3082742584 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 0.000615 0.013553 0.014657 Ang= 2.29 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) = 0.113808235231 A.U. after 13 cycles NFock= 12 Conv=0.40D-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 0.004193957 0.001651404 0.009273344 2 6 -0.007308540 -0.009152750 0.007561673 3 6 -0.009777356 0.002737775 0.005888323 4 6 0.002973359 0.000665654 0.009563760 5 1 0.001609345 0.000410085 -0.007311122 6 1 0.001505346 0.000691397 -0.007211291 7 6 0.005950069 0.002711114 -0.009265754 8 1 -0.001289039 -0.000114342 0.004192224 9 1 -0.002413184 -0.001443979 0.003094494 10 6 0.005312530 0.001534743 -0.007671244 11 1 -0.001031072 -0.000635805 0.003564183 12 1 -0.002730394 -0.000250591 0.003087650 13 1 -0.002038872 -0.000594419 -0.001474864 14 1 -0.001914709 -0.000714159 -0.001837016 15 1 0.005647123 -0.004509629 -0.005703044 16 1 0.001311437 0.007013503 -0.005751316 ------------------------------------------------------------------- Cartesian Forces: Max 0.009777356 RMS 0.004828547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006938095 RMS 0.001993242 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09710 0.00072 0.00127 0.00614 0.00670 Eigenvalues --- 0.01370 0.01657 0.02057 0.02100 0.02342 Eigenvalues --- 0.02890 0.03212 0.03457 0.03574 0.04133 Eigenvalues --- 0.04327 0.04393 0.04749 0.05043 0.05100 Eigenvalues --- 0.06311 0.06891 0.07899 0.08783 0.09646 Eigenvalues --- 0.10469 0.12467 0.16042 0.31379 0.31780 Eigenvalues --- 0.31956 0.32386 0.34017 0.34347 0.35932 Eigenvalues --- 0.37054 0.37477 0.37487 0.43238 0.43611 Eigenvalues --- 0.58880 0.92710 Eigenvectors required to have negative eigenvalues: R8 R4 D25 D6 D24 1 -0.59625 -0.59549 -0.17219 0.16935 -0.16017 D3 D42 D40 R7 R1 1 0.15696 0.15446 -0.15196 0.10533 0.10464 RFO step: Lambda0=1.137748044D-03 Lambda=-5.05120707D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04340416 RMS(Int)= 0.00126665 Iteration 2 RMS(Cart)= 0.00127182 RMS(Int)= 0.00049425 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00049425 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59682 -0.00568 0.00000 -0.00271 -0.00283 2.59400 R2 2.66635 -0.00069 0.00000 -0.02318 -0.02327 2.64308 R3 2.08152 -0.00031 0.00000 -0.00033 -0.00033 2.08119 R4 4.12481 0.00294 0.00000 -0.09937 -0.09929 4.02552 R5 2.07802 0.00026 0.00000 -0.00222 -0.00222 2.07580 R6 2.07567 0.00102 0.00000 0.00445 0.00445 2.08012 R7 2.59335 -0.00460 0.00000 0.00440 0.00442 2.59778 R8 4.16635 0.00192 0.00000 -0.17559 -0.17561 3.99074 R9 2.07735 0.00034 0.00000 -0.00133 -0.00133 2.07602 R10 2.07488 0.00106 0.00000 0.00512 0.00512 2.08000 R11 2.08195 -0.00024 0.00000 -0.00083 -0.00083 2.08112 R12 2.07809 0.00005 0.00000 0.00183 0.00183 2.07991 R13 2.07892 0.00001 0.00000 0.00042 0.00042 2.07934 R14 2.58038 0.00040 0.00000 0.02064 0.02073 2.60111 R15 2.07699 0.00008 0.00000 0.00340 0.00340 2.08039 R16 2.07809 0.00002 0.00000 0.00179 0.00179 2.07988 A1 2.11887 0.00067 0.00000 0.00274 0.00185 2.12072 A2 2.10307 -0.00087 0.00000 -0.01855 -0.01999 2.08308 A3 2.06094 0.00014 0.00000 0.01362 0.01203 2.07297 A4 1.73403 0.00077 0.00000 0.02897 0.02859 1.76262 A5 2.11003 -0.00021 0.00000 -0.00838 -0.00889 2.10113 A6 2.13574 -0.00042 0.00000 -0.01400 -0.01362 2.12212 A7 1.76555 -0.00122 0.00000 0.00998 0.01031 1.77587 A8 1.58012 -0.00401 0.00000 -0.07626 -0.07637 1.50375 A9 1.95843 0.00244 0.00000 0.03661 0.03637 1.99480 A10 1.72765 0.00095 0.00000 0.04308 0.04298 1.77063 A11 2.11245 -0.00026 0.00000 -0.01262 -0.01361 2.09884 A12 2.13827 -0.00049 0.00000 -0.01549 -0.01449 2.12378 A13 1.76020 -0.00111 0.00000 0.01603 0.01644 1.77664 A14 1.57384 -0.00407 0.00000 -0.08265 -0.08280 1.49104 A15 1.96093 0.00238 0.00000 0.03583 0.03581 1.99673 A16 2.12224 0.00033 0.00000 0.00055 -0.00031 2.12194 A17 2.05900 0.00028 0.00000 0.01541 0.01360 2.07260 A18 2.10171 -0.00065 0.00000 -0.01795 -0.01954 2.08217 A19 1.56403 -0.00120 0.00000 0.00422 0.00439 1.56842 A20 1.59434 -0.00169 0.00000 -0.01463 -0.01447 1.57987 A21 1.91225 -0.00071 0.00000 0.00444 0.00408 1.91634 A22 1.98939 0.00042 0.00000 0.01989 0.01988 2.00927 A23 2.11623 0.00052 0.00000 -0.01329 -0.01346 2.10277 A24 2.09680 0.00057 0.00000 -0.00278 -0.00257 2.09423 A25 1.91741 -0.00080 0.00000 0.01067 0.01027 1.92768 A26 1.56112 -0.00109 0.00000 0.00792 0.00825 1.56937 A27 1.57074 -0.00150 0.00000 -0.00633 -0.00617 1.56457 A28 2.11697 0.00052 0.00000 -0.01571 -0.01599 2.10098 A29 2.09844 0.00058 0.00000 -0.00253 -0.00225 2.09619 A30 1.99577 0.00024 0.00000 0.01427 0.01425 2.01002 D1 -1.04838 -0.00001 0.00000 0.03929 0.03923 -1.00916 D2 -2.95244 0.00104 0.00000 0.01026 0.01026 -2.94217 D3 0.63826 -0.00445 0.00000 -0.03714 -0.03730 0.60096 D4 2.06588 -0.00244 0.00000 -0.05682 -0.05644 2.00944 D5 0.16182 -0.00139 0.00000 -0.08586 -0.08540 0.07643 D6 -2.53066 -0.00688 0.00000 -0.13325 -0.13297 -2.66363 D7 -0.01565 0.00023 0.00000 0.01862 0.01850 0.00285 D8 3.10284 -0.00224 0.00000 -0.07992 -0.08131 3.02153 D9 -3.13055 0.00262 0.00000 0.11298 0.11410 -3.01644 D10 -0.01206 0.00015 0.00000 0.01444 0.01430 0.00224 D11 3.07765 -0.00082 0.00000 -0.05351 -0.05351 3.02414 D12 -1.21619 -0.00043 0.00000 -0.03357 -0.03359 -1.24978 D13 0.92666 -0.00072 0.00000 -0.04187 -0.04167 0.88499 D14 -1.03684 -0.00118 0.00000 -0.04900 -0.04892 -1.08576 D15 0.95251 -0.00079 0.00000 -0.02906 -0.02900 0.92351 D16 3.09536 -0.00108 0.00000 -0.03736 -0.03708 3.05828 D17 0.93148 0.00034 0.00000 -0.02722 -0.02706 0.90443 D18 2.92083 0.00072 0.00000 -0.00727 -0.00714 2.91369 D19 -1.21950 0.00043 0.00000 -0.01557 -0.01522 -1.23472 D20 1.04632 0.00002 0.00000 -0.03891 -0.03899 1.00733 D21 -2.07161 0.00253 0.00000 0.06156 0.06092 -2.01069 D22 2.94032 -0.00078 0.00000 0.00567 0.00560 2.94592 D23 -0.17760 0.00174 0.00000 0.10614 0.10551 -0.07210 D24 -0.62913 0.00442 0.00000 0.03604 0.03618 -0.59295 D25 2.53612 0.00694 0.00000 0.13652 0.13609 2.67221 D26 -0.87711 0.00072 0.00000 0.01134 0.01140 -0.86571 D27 -3.02883 0.00079 0.00000 0.02264 0.02287 -3.00595 D28 1.25857 0.00053 0.00000 0.00833 0.00862 1.26719 D29 -3.04444 0.00103 0.00000 0.00506 0.00453 -3.03991 D30 1.08703 0.00111 0.00000 0.01635 0.01601 1.10303 D31 -0.90876 0.00084 0.00000 0.00205 0.00176 -0.90701 D32 1.26968 -0.00046 0.00000 -0.01560 -0.01609 1.25359 D33 -0.88203 -0.00038 0.00000 -0.00430 -0.00462 -0.88665 D34 -2.87783 -0.00065 0.00000 -0.01861 -0.01886 -2.89669 D35 -0.02873 0.00013 0.00000 0.01824 0.01822 -0.01052 D36 1.75110 -0.00155 0.00000 0.02793 0.02770 1.77880 D37 -1.81153 0.00227 0.00000 0.02027 0.02020 -1.79132 D38 -1.80830 0.00188 0.00000 0.01633 0.01649 -1.79181 D39 -0.02847 0.00020 0.00000 0.02602 0.02598 -0.00249 D40 2.69209 0.00403 0.00000 0.01837 0.01848 2.71057 D41 1.77950 -0.00219 0.00000 0.00140 0.00146 1.78096 D42 -2.72386 -0.00387 0.00000 0.01109 0.01095 -2.71291 D43 -0.00329 -0.00005 0.00000 0.00343 0.00345 0.00015 Item Value Threshold Converged? Maximum Force 0.006938 0.000450 NO RMS Force 0.001993 0.000300 NO Maximum Displacement 0.192802 0.001800 NO RMS Displacement 0.043517 0.001200 NO Predicted change in Energy=-2.344083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.151049 0.453824 0.097530 2 6 0 -1.812653 0.173624 0.217716 3 6 0 -2.772568 2.842129 0.209107 4 6 0 -3.625013 1.769727 0.094880 5 1 0 -3.856812 -0.364246 -0.115911 6 1 0 -4.690520 1.948564 -0.118497 7 6 0 -1.023494 1.238120 -1.450181 8 1 0 -0.002190 1.008004 -1.110479 9 1 0 -1.463101 0.502535 -2.140403 10 6 0 -1.487893 2.533807 -1.438403 11 1 0 -0.842518 3.353338 -1.086514 12 1 0 -2.298868 2.835751 -2.118496 13 1 0 -3.137141 3.861401 0.021891 14 1 0 -1.438806 -0.842404 0.031833 15 1 0 -1.857980 2.791192 0.819396 16 1 0 -1.146609 0.795293 0.835428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372684 0.000000 3 C 2.420682 2.835918 0.000000 4 C 1.398660 2.418115 1.374685 0.000000 5 H 1.101316 2.139906 3.400304 2.156851 0.000000 6 H 2.156592 3.397877 2.141104 1.101280 2.458489 7 C 2.745364 2.130212 2.895745 3.072088 3.517889 8 H 3.417852 2.395426 3.574956 3.893322 4.210742 9 H 2.803549 2.406469 3.564913 3.357996 3.252650 10 C 3.074330 2.901492 2.111809 2.738989 3.969820 11 H 3.890818 3.571100 2.380138 3.412594 4.883490 12 H 3.363118 3.575081 2.375324 2.791792 4.083812 13 H 3.408446 3.923304 1.098580 2.149058 4.288708 14 H 2.148558 1.098466 3.922516 3.406862 2.469255 15 H 2.767022 2.686212 1.100690 2.165807 3.850574 16 H 2.163071 1.100752 2.688040 2.764131 3.097544 6 7 8 9 10 6 H 0.000000 7 C 3.965500 0.000000 8 H 4.883556 1.100642 0.000000 9 H 4.073738 1.100339 1.857553 0.000000 10 C 3.513044 1.376448 2.154743 2.149298 0.000000 11 H 4.209224 2.153870 2.491448 3.102078 1.100894 12 H 3.241465 2.150731 3.103462 2.478483 1.100626 13 H 2.468125 3.676426 4.387716 4.331271 2.571961 14 H 4.287861 2.587939 2.606291 2.555007 3.682771 15 H 3.100475 2.873914 3.216851 3.762219 2.302361 16 H 3.846988 2.331365 2.267486 3.006900 2.882570 11 12 13 14 15 11 H 0.000000 12 H 1.858450 0.000000 13 H 2.598458 2.517125 0.000000 14 H 4.382980 4.346543 5.001023 0.000000 15 H 2.231516 2.971123 1.848679 3.741522 0.000000 16 H 3.214020 3.770521 3.745007 1.847484 2.118943 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 1.290466 0.668032 -0.268820 2 6 0 0.419622 1.408984 0.490707 3 6 0 0.339162 -1.425789 0.486586 4 6 0 1.252160 -0.730103 -0.269863 5 1 0 1.957687 1.180580 -0.979459 6 1 0 1.892053 -1.277033 -0.979949 7 6 0 -1.454305 0.723358 -0.255024 8 1 0 -1.973090 1.300433 0.525526 9 1 0 -1.286469 1.261452 -1.200027 10 6 0 -1.485602 -0.652682 -0.242989 11 1 0 -2.028457 -1.190283 0.549639 12 1 0 -1.342815 -1.216289 -1.177514 13 1 0 0.202418 -2.505196 0.334733 14 1 0 0.336468 2.494026 0.341044 15 1 0 0.001261 -1.058122 1.467485 16 1 0 0.071932 1.059629 1.474942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4199684 3.8226616 2.4199178 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 142.1419492177 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999484 0.001653 0.010489 0.030326 Ang= 3.68 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) = 0.112440973526 A.U. after 14 cycles NFock= 13 Conv=0.32D-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 -0.005562898 -0.000712824 0.001761390 2 6 0.007485684 -0.002363909 0.003404662 3 6 0.002683108 0.004657418 0.004044834 4 6 -0.004136685 -0.001475561 0.002218181 5 1 -0.000885794 0.000477701 -0.002570974 6 1 -0.000341476 -0.000864920 -0.002462576 7 6 0.001562598 -0.002182923 -0.003975330 8 1 -0.000367252 0.000273413 0.000094286 9 1 -0.000004046 -0.000125039 0.000569282 10 6 0.000047827 0.002823408 -0.005135348 11 1 0.000292740 -0.000307818 -0.000515869 12 1 0.000557316 -0.000036162 -0.000411898 13 1 -0.000586346 0.000383859 0.000132597 14 1 -0.000214333 -0.000643800 -0.000102442 15 1 -0.000365253 -0.000559881 0.002210194 16 1 -0.000165190 0.000657037 0.000739009 ------------------------------------------------------------------- Cartesian Forces: Max 0.007485684 RMS 0.002318150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007158195 RMS 0.001478775 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09241 -0.00028 0.00206 0.00599 0.00669 Eigenvalues --- 0.00992 0.01367 0.02043 0.02092 0.02356 Eigenvalues --- 0.02881 0.03195 0.03560 0.03693 0.03943 Eigenvalues --- 0.04278 0.04391 0.04965 0.05044 0.05805 Eigenvalues --- 0.06307 0.07213 0.07924 0.08481 0.09559 Eigenvalues --- 0.10256 0.12282 0.16000 0.31378 0.31780 Eigenvalues --- 0.31951 0.32371 0.34031 0.34347 0.36490 Eigenvalues --- 0.37068 0.37476 0.37493 0.43378 0.43605 Eigenvalues --- 0.58928 0.92808 Eigenvectors required to have negative eigenvalues: R4 R8 D25 D6 D24 1 -0.59481 -0.56337 -0.19980 0.19156 -0.17492 D3 D40 D42 R1 R7 1 0.16779 -0.16030 0.15640 0.11643 0.11280 RFO step: Lambda0=1.890283439D-04 Lambda=-2.95964895D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.06542355 RMS(Int)= 0.00280881 Iteration 2 RMS(Cart)= 0.00404090 RMS(Int)= 0.00058701 Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.00058700 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59400 0.00716 0.00000 0.03417 0.03441 2.62840 R2 2.64308 0.00159 0.00000 -0.00782 -0.00726 2.63583 R3 2.08119 0.00071 0.00000 -0.00069 -0.00069 2.08050 R4 4.02552 0.00326 0.00000 -0.21786 -0.21797 3.80755 R5 2.07580 0.00054 0.00000 0.00140 0.00140 2.07720 R6 2.08012 0.00069 0.00000 0.00211 0.00211 2.08223 R7 2.59778 0.00544 0.00000 0.01091 0.01127 2.60904 R8 3.99074 0.00600 0.00000 0.14582 0.14554 4.13628 R9 2.07602 0.00053 0.00000 -0.00176 -0.00176 2.07425 R10 2.08000 0.00095 0.00000 0.00226 0.00226 2.08226 R11 2.08112 0.00067 0.00000 0.00044 0.00044 2.08156 R12 2.07991 -0.00037 0.00000 0.00431 0.00431 2.08422 R13 2.07934 -0.00027 0.00000 0.00144 0.00144 2.08077 R14 2.60111 0.00338 0.00000 0.01085 0.01029 2.61140 R15 2.08039 -0.00022 0.00000 -0.00034 -0.00034 2.08004 R16 2.07988 -0.00017 0.00000 -0.00128 -0.00128 2.07860 A1 2.12072 0.00030 0.00000 0.00499 0.00432 2.12504 A2 2.08308 0.00084 0.00000 -0.01733 -0.01866 2.06442 A3 2.07297 -0.00124 0.00000 0.00306 0.00167 2.07464 A4 1.76262 -0.00214 0.00000 0.02920 0.02857 1.79118 A5 2.10113 0.00013 0.00000 -0.02430 -0.02475 2.07639 A6 2.12212 -0.00017 0.00000 -0.00623 -0.00649 2.11563 A7 1.77587 0.00006 0.00000 0.01904 0.01964 1.79551 A8 1.50375 0.00201 0.00000 -0.00476 -0.00429 1.49946 A9 1.99480 0.00015 0.00000 0.01433 0.01401 2.00881 A10 1.77063 -0.00212 0.00000 -0.07137 -0.07167 1.69896 A11 2.09884 -0.00002 0.00000 0.00863 0.00850 2.10734 A12 2.12378 -0.00036 0.00000 -0.03247 -0.03128 2.09250 A13 1.77664 0.00016 0.00000 0.01589 0.01590 1.79254 A14 1.49104 0.00293 0.00000 0.06622 0.06523 1.55627 A15 1.99673 0.00011 0.00000 0.02189 0.02080 2.01754 A16 2.12194 0.00032 0.00000 -0.01160 -0.01176 2.11017 A17 2.07260 -0.00121 0.00000 0.00074 -0.00038 2.07223 A18 2.08217 0.00079 0.00000 0.00325 0.00226 2.08443 A19 1.56842 -0.00048 0.00000 0.01590 0.01703 1.58545 A20 1.57987 -0.00064 0.00000 -0.00229 -0.00165 1.57822 A21 1.91634 0.00104 0.00000 0.02652 0.02464 1.94098 A22 2.00927 0.00006 0.00000 -0.00214 -0.00244 2.00683 A23 2.10277 -0.00045 0.00000 -0.02044 -0.02072 2.08205 A24 2.09423 0.00039 0.00000 0.00560 0.00542 2.09965 A25 1.92768 -0.00025 0.00000 -0.02177 -0.02394 1.90374 A26 1.56937 0.00056 0.00000 0.02633 0.02709 1.59646 A27 1.56457 0.00026 0.00000 0.02176 0.02266 1.58723 A28 2.10098 -0.00063 0.00000 -0.01284 -0.01255 2.08843 A29 2.09619 0.00032 0.00000 -0.00432 -0.00411 2.09208 A30 2.01002 0.00009 0.00000 0.00802 0.00741 2.01743 D1 -1.00916 -0.00105 0.00000 -0.02114 -0.02146 -1.03061 D2 -2.94217 0.00033 0.00000 -0.05469 -0.05447 -2.99664 D3 0.60096 -0.00002 0.00000 -0.00999 -0.01040 0.59056 D4 2.00944 -0.00210 0.00000 -0.10955 -0.10957 1.89987 D5 0.07643 -0.00073 0.00000 -0.14310 -0.14258 -0.06615 D6 -2.66363 -0.00108 0.00000 -0.09840 -0.09851 -2.76214 D7 0.00285 -0.00025 0.00000 -0.03669 -0.03737 -0.03452 D8 3.02153 -0.00109 0.00000 -0.10836 -0.10892 2.91260 D9 -3.01644 0.00066 0.00000 0.05261 0.05263 -2.96381 D10 0.00224 -0.00018 0.00000 -0.01905 -0.01892 -0.01669 D11 3.02414 0.00020 0.00000 -0.06736 -0.06732 2.95682 D12 -1.24978 0.00026 0.00000 -0.06937 -0.06958 -1.31936 D13 0.88499 0.00066 0.00000 -0.05794 -0.05823 0.82676 D14 -1.08576 -0.00046 0.00000 -0.07536 -0.07503 -1.16078 D15 0.92351 -0.00041 0.00000 -0.07736 -0.07728 0.84623 D16 3.05828 0.00000 0.00000 -0.06593 -0.06594 2.99234 D17 0.90443 0.00009 0.00000 -0.06130 -0.06113 0.84330 D18 2.91369 0.00014 0.00000 -0.06330 -0.06338 2.85031 D19 -1.23472 0.00054 0.00000 -0.05187 -0.05204 -1.28676 D20 1.00733 0.00114 0.00000 0.01395 0.01377 1.02110 D21 -2.01069 0.00212 0.00000 0.08618 0.08601 -1.92469 D22 2.94592 -0.00017 0.00000 -0.01272 -0.01280 2.93313 D23 -0.07210 0.00081 0.00000 0.05950 0.05944 -0.01266 D24 -0.59295 -0.00096 0.00000 -0.01356 -0.01396 -0.60691 D25 2.67221 0.00003 0.00000 0.05867 0.05828 2.73049 D26 -0.86571 -0.00089 0.00000 -0.09172 -0.09117 -0.95688 D27 -3.00595 -0.00040 0.00000 -0.08416 -0.08343 -3.08938 D28 1.26719 -0.00048 0.00000 -0.09188 -0.09151 1.17569 D29 -3.03991 -0.00010 0.00000 -0.07930 -0.07900 -3.11891 D30 1.10303 0.00040 0.00000 -0.07173 -0.07125 1.03178 D31 -0.90701 0.00032 0.00000 -0.07946 -0.07933 -0.98634 D32 1.25359 -0.00077 0.00000 -0.11453 -0.11532 1.13828 D33 -0.88665 -0.00028 0.00000 -0.10696 -0.10757 -0.99422 D34 -2.89669 -0.00036 0.00000 -0.11469 -0.11565 -3.01234 D35 -0.01052 -0.00014 0.00000 0.08343 0.08337 0.07285 D36 1.77880 0.00008 0.00000 0.09535 0.09503 1.87383 D37 -1.79132 -0.00047 0.00000 0.07280 0.07295 -1.71837 D38 -1.79181 -0.00001 0.00000 0.05548 0.05589 -1.73592 D39 -0.00249 0.00021 0.00000 0.06739 0.06756 0.06506 D40 2.71057 -0.00034 0.00000 0.04484 0.04547 2.75605 D41 1.78096 -0.00005 0.00000 0.10116 0.10094 1.88190 D42 -2.71291 0.00017 0.00000 0.11308 0.11261 -2.60030 D43 0.00015 -0.00037 0.00000 0.09053 0.09053 0.09068 Item Value Threshold Converged? Maximum Force 0.007158 0.000450 NO RMS Force 0.001479 0.000300 NO Maximum Displacement 0.233538 0.001800 NO RMS Displacement 0.067324 0.001200 NO Predicted change in Energy=-1.710307D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.147731 0.487455 0.083021 2 6 0 -1.788119 0.207534 0.170652 3 6 0 -2.774544 2.864107 0.288194 4 6 0 -3.631942 1.794986 0.120758 5 1 0 -3.828778 -0.323051 -0.219217 6 1 0 -4.678423 1.980624 -0.168639 7 6 0 -1.030675 1.203518 -1.408585 8 1 0 -0.003692 1.031890 -1.044879 9 1 0 -1.417304 0.431185 -2.091547 10 6 0 -1.520314 2.494433 -1.467139 11 1 0 -0.862460 3.338662 -1.210097 12 1 0 -2.358366 2.732479 -2.138624 13 1 0 -3.121525 3.892553 0.124702 14 1 0 -1.444424 -0.822274 -0.001481 15 1 0 -1.883238 2.758349 0.927365 16 1 0 -1.115681 0.828209 0.784413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390892 0.000000 3 C 2.414506 2.836235 0.000000 4 C 1.394819 2.433552 1.380647 0.000000 5 H 1.100951 2.144250 3.395122 2.154161 0.000000 6 H 2.153114 3.407759 2.148020 1.101514 2.455885 7 C 2.686924 2.014868 2.945792 3.074949 3.402115 8 H 3.384309 2.311116 3.579346 3.886543 4.141119 9 H 2.779621 2.303273 3.663929 3.414508 3.144790 10 C 3.013211 2.825595 2.188823 2.733060 3.850264 11 H 3.876080 3.545035 2.475104 3.438624 4.815499 12 H 3.255601 3.468902 2.465761 2.757843 3.896473 13 H 3.405454 3.919113 1.097647 2.158780 4.288334 14 H 2.150299 1.099209 3.929699 3.413243 2.445768 15 H 2.732914 2.662390 1.101885 2.153288 3.820315 16 H 2.176533 1.101868 2.672628 2.776089 3.113450 6 7 8 9 10 6 H 0.000000 7 C 3.930320 0.000000 8 H 4.849845 1.102920 0.000000 9 H 4.090627 1.101098 1.858672 0.000000 10 C 3.453079 1.381896 2.148831 2.158121 0.000000 11 H 4.182161 2.150938 2.466977 3.088402 1.100711 12 H 3.135090 2.152543 3.103671 2.486718 1.099950 13 H 2.483033 3.735443 4.390010 4.449404 2.655668 14 H 4.282864 2.500992 2.569496 2.437267 3.626907 15 H 3.101474 2.932751 3.225383 3.840133 2.436189 16 H 3.863871 2.226505 2.150421 2.918862 2.830110 11 12 13 14 15 11 H 0.000000 12 H 1.862084 0.000000 13 H 2.681763 2.655339 0.000000 14 H 4.371821 4.247227 5.005815 0.000000 15 H 2.438748 3.102693 1.861193 3.725074 0.000000 16 H 3.216297 3.703331 3.721403 1.857362 2.082072 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 0.899712 1.099012 -0.273715 2 6 0 -0.217793 1.412303 0.492844 3 6 0 0.927924 -1.182108 0.517192 4 6 0 1.451694 -0.181935 -0.277480 5 1 0 1.228281 1.821629 -1.036578 6 1 0 2.189319 -0.438341 -1.054331 7 6 0 -1.606405 0.132181 -0.209108 8 1 0 -2.286310 0.389445 0.620336 9 1 0 -1.725698 0.745772 -1.115581 10 6 0 -1.103387 -1.151870 -0.297552 11 1 0 -1.433646 -1.916945 0.421582 12 1 0 -0.741029 -1.532881 -1.263687 13 1 0 1.229626 -2.227818 0.374730 14 1 0 -0.697769 2.392039 0.358679 15 1 0 0.516386 -0.936318 1.509348 16 1 0 -0.389620 0.937931 1.472416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4277191 3.8484263 2.4561862 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 142.3345835330 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979098 -0.007559 -0.002526 -0.203234 Ang= -23.47 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) = 0.113951810376 A.U. after 14 cycles NFock= 13 Conv=0.46D-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 0.001394507 -0.000954834 -0.001665971 2 6 -0.002479962 0.005172066 0.000991383 3 6 0.007946613 -0.000793423 -0.004523107 4 6 0.000611476 -0.002920965 -0.003194509 5 1 -0.001804136 -0.000046700 0.001467568 6 1 -0.000802011 -0.000698919 0.000862275 7 6 0.000706779 -0.009157660 0.000249889 8 1 0.002237170 0.001153407 -0.003968775 9 1 0.000574156 0.001241510 -0.003042074 10 6 -0.005771432 0.008151733 0.004203693 11 1 -0.002777643 -0.000278658 0.002294340 12 1 0.000468362 0.000553944 0.001163784 13 1 0.000537487 -0.000466046 -0.000453249 14 1 0.000768666 -0.000339942 0.000159864 15 1 0.000524006 0.002205117 -0.002261550 16 1 -0.002134040 -0.002820629 0.007716438 ------------------------------------------------------------------- Cartesian Forces: Max 0.009157660 RMS 0.003175107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010574100 RMS 0.002216118 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09288 -0.00951 0.00579 0.00668 0.00963 Eigenvalues --- 0.01357 0.01809 0.02064 0.02162 0.02358 Eigenvalues --- 0.02908 0.03523 0.03675 0.03773 0.04026 Eigenvalues --- 0.04321 0.04441 0.05046 0.05693 0.06117 Eigenvalues --- 0.06643 0.07381 0.07926 0.08222 0.09607 Eigenvalues --- 0.10047 0.12372 0.15989 0.31379 0.31780 Eigenvalues --- 0.31962 0.32386 0.34032 0.34362 0.36489 Eigenvalues --- 0.37181 0.37482 0.37495 0.43387 0.43611 Eigenvalues --- 0.59053 0.92890 Eigenvectors required to have negative eigenvalues: R4 R8 D25 D6 D24 1 0.62656 0.53462 0.18687 -0.17463 0.17345 D42 D3 D40 R1 R7 1 -0.17283 -0.16442 0.14966 -0.12250 -0.10928 RFO step: Lambda0=1.364953566D-04 Lambda=-1.24399919D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.07230203 RMS(Int)= 0.00221702 Iteration 2 RMS(Cart)= 0.00269687 RMS(Int)= 0.00083204 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00083204 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62840 -0.00174 0.00000 -0.00376 -0.00399 2.62441 R2 2.63583 -0.00210 0.00000 -0.00162 -0.00242 2.63341 R3 2.08050 0.00075 0.00000 0.00083 0.00083 2.08132 R4 3.80755 0.00669 0.00000 0.19457 0.19477 4.00232 R5 2.07720 0.00053 0.00000 0.00176 0.00176 2.07897 R6 2.08223 0.00141 0.00000 0.00368 0.00368 2.08591 R7 2.60904 0.00293 0.00000 0.01137 0.01078 2.61983 R8 4.13628 -0.01057 0.00000 -0.16471 -0.16435 3.97193 R9 2.07425 -0.00054 0.00000 0.00039 0.00039 2.07464 R10 2.08226 -0.00110 0.00000 -0.00256 -0.00256 2.07970 R11 2.08156 0.00042 0.00000 -0.00082 -0.00082 2.08074 R12 2.08422 0.00059 0.00000 0.00031 0.00031 2.08452 R13 2.08077 0.00081 0.00000 0.00045 0.00045 2.08123 R14 2.61140 0.00719 0.00000 0.00678 0.00755 2.61895 R15 2.08004 -0.00134 0.00000 -0.00117 -0.00117 2.07887 R16 2.07860 -0.00095 0.00000 -0.00151 -0.00151 2.07709 A1 2.12504 -0.00073 0.00000 -0.01385 -0.01300 2.11204 A2 2.06442 0.00227 0.00000 0.01639 0.01585 2.08027 A3 2.07464 -0.00133 0.00000 -0.00793 -0.00881 2.06584 A4 1.79118 -0.00138 0.00000 -0.04043 -0.04103 1.75015 A5 2.07639 0.00011 0.00000 0.00223 0.00096 2.07735 A6 2.11563 -0.00126 0.00000 -0.01286 -0.01134 2.10429 A7 1.79551 -0.00019 0.00000 -0.00340 -0.00229 1.79321 A8 1.49946 0.00595 0.00000 0.07805 0.07719 1.57665 A9 2.00881 -0.00067 0.00000 -0.00243 -0.00307 2.00573 A10 1.69896 -0.00019 0.00000 -0.01106 -0.01252 1.68643 A11 2.10734 -0.00021 0.00000 -0.01306 -0.01365 2.09369 A12 2.09250 0.00161 0.00000 0.01188 0.01267 2.10517 A13 1.79254 -0.00101 0.00000 -0.00514 -0.00390 1.78864 A14 1.55627 -0.00033 0.00000 0.01595 0.01561 1.57188 A15 2.01754 -0.00077 0.00000 0.00243 0.00240 2.01994 A16 2.11017 0.00135 0.00000 -0.00352 -0.00340 2.10677 A17 2.07223 -0.00108 0.00000 0.00131 0.00045 2.07267 A18 2.08443 -0.00018 0.00000 -0.00653 -0.00720 2.07723 A19 1.58545 0.00385 0.00000 0.06533 0.06538 1.65083 A20 1.57822 0.00278 0.00000 0.04019 0.03987 1.61810 A21 1.94098 -0.00354 0.00000 -0.06481 -0.06559 1.87539 A22 2.00683 0.00019 0.00000 0.00983 0.00758 2.01441 A23 2.08205 -0.00104 0.00000 -0.01415 -0.01384 2.06821 A24 2.09965 -0.00037 0.00000 -0.01044 -0.00907 2.09058 A25 1.90374 0.00194 0.00000 0.04725 0.04599 1.94973 A26 1.59646 -0.00294 0.00000 -0.03379 -0.03319 1.56327 A27 1.58723 -0.00068 0.00000 -0.00982 -0.00975 1.57748 A28 2.08843 0.00116 0.00000 -0.00388 -0.00399 2.08444 A29 2.09208 -0.00008 0.00000 0.00588 0.00643 2.09851 A30 2.01743 -0.00046 0.00000 -0.00522 -0.00558 2.01185 D1 -1.03061 -0.00162 0.00000 -0.03123 -0.02895 -1.05956 D2 -2.99664 -0.00049 0.00000 -0.00004 0.00125 -2.99539 D3 0.59056 0.00433 0.00000 0.03392 0.03492 0.62548 D4 1.89987 -0.00061 0.00000 -0.06149 -0.06031 1.83957 D5 -0.06615 0.00052 0.00000 -0.03031 -0.03011 -0.09626 D6 -2.76214 0.00534 0.00000 0.00366 0.00356 -2.75858 D7 -0.03452 0.00224 0.00000 0.05694 0.05748 0.02296 D8 2.91260 0.00271 0.00000 0.00484 0.00423 2.91683 D9 -2.96381 0.00080 0.00000 0.08454 0.08569 -2.87812 D10 -0.01669 0.00127 0.00000 0.03244 0.03244 0.01575 D11 2.95682 0.00055 0.00000 -0.04115 -0.04190 2.91492 D12 -1.31936 0.00085 0.00000 -0.02955 -0.02823 -1.34758 D13 0.82676 0.00082 0.00000 -0.03917 -0.03770 0.78906 D14 -1.16078 0.00001 0.00000 -0.05741 -0.05847 -1.21925 D15 0.84623 0.00031 0.00000 -0.04580 -0.04480 0.80143 D16 2.99234 0.00028 0.00000 -0.05543 -0.05428 2.93807 D17 0.84330 0.00062 0.00000 -0.04292 -0.04357 0.79972 D18 2.85031 0.00092 0.00000 -0.03132 -0.02990 2.82041 D19 -1.28676 0.00088 0.00000 -0.04094 -0.03938 -1.32614 D20 1.02110 0.00140 0.00000 0.03588 0.03402 1.05512 D21 -1.92469 0.00103 0.00000 0.08748 0.08657 -1.83812 D22 2.93313 -0.00002 0.00000 0.01761 0.01650 2.94963 D23 -0.01266 -0.00040 0.00000 0.06920 0.06905 0.05639 D24 -0.60691 0.00163 0.00000 0.02183 0.02117 -0.58574 D25 2.73049 0.00126 0.00000 0.07343 0.07372 2.80421 D26 -0.95688 -0.00036 0.00000 -0.09797 -0.09942 -1.05630 D27 -3.08938 -0.00085 0.00000 -0.09111 -0.09148 3.10232 D28 1.17569 -0.00027 0.00000 -0.08450 -0.08518 1.09051 D29 -3.11891 0.00024 0.00000 -0.07845 -0.07937 3.08490 D30 1.03178 -0.00025 0.00000 -0.07160 -0.07143 0.96034 D31 -0.98634 0.00033 0.00000 -0.06499 -0.06513 -1.05147 D32 1.13828 0.00120 0.00000 -0.08436 -0.08528 1.05300 D33 -0.99422 0.00071 0.00000 -0.07751 -0.07734 -1.07156 D34 -3.01234 0.00129 0.00000 -0.07090 -0.07103 -3.08338 D35 0.07285 0.00104 0.00000 0.08610 0.08616 0.15901 D36 1.87383 -0.00078 0.00000 0.07343 0.07301 1.94684 D37 -1.71837 0.00064 0.00000 0.06408 0.06381 -1.65456 D38 -1.73592 -0.00090 0.00000 0.05452 0.05484 -1.68108 D39 0.06506 -0.00272 0.00000 0.04185 0.04168 0.10675 D40 2.75605 -0.00131 0.00000 0.03250 0.03248 2.78853 D41 1.88190 0.00193 0.00000 0.08675 0.08721 1.96911 D42 -2.60030 0.00011 0.00000 0.07408 0.07405 -2.52625 D43 0.09068 0.00153 0.00000 0.06473 0.06485 0.15553 Item Value Threshold Converged? Maximum Force 0.010574 0.000450 NO RMS Force 0.002216 0.000300 NO Maximum Displacement 0.247689 0.001800 NO RMS Displacement 0.072345 0.001200 NO Predicted change in Energy=-5.386578D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.158784 0.484895 0.079554 2 6 0 -1.811664 0.182664 0.230007 3 6 0 -2.713351 2.851187 0.278006 4 6 0 -3.607173 1.803807 0.116598 5 1 0 -3.844491 -0.290493 -0.296792 6 1 0 -4.633423 2.023932 -0.216171 7 6 0 -1.003734 1.221566 -1.429385 8 1 0 0.041508 1.133812 -1.087976 9 1 0 -1.335059 0.448949 -2.140884 10 6 0 -1.587067 2.478407 -1.457017 11 1 0 -0.972679 3.364403 -1.238521 12 1 0 -2.472869 2.663889 -2.080781 13 1 0 -3.047835 3.885746 0.126038 14 1 0 -1.473853 -0.850048 0.057667 15 1 0 -1.809257 2.726763 0.893069 16 1 0 -1.177487 0.771181 0.915485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388781 0.000000 3 C 2.416016 2.817155 0.000000 4 C 1.393540 2.421739 1.386354 0.000000 5 H 1.101389 2.152622 3.388219 2.147860 0.000000 6 H 2.151894 3.398774 2.148311 1.101081 2.446524 7 C 2.732000 2.117936 2.914385 3.083336 3.411597 8 H 3.467865 2.464956 3.522007 3.900355 4.213741 9 H 2.873606 2.432938 3.677155 3.477695 3.200734 10 C 2.967396 2.857785 2.101853 2.648052 3.756181 11 H 3.848109 3.603323 2.364991 3.348487 4.742618 12 H 3.144129 3.454478 2.378400 2.618179 3.713804 13 H 3.402977 3.905348 1.097855 2.155787 4.272519 14 H 2.149778 1.100141 3.909482 3.405506 2.461436 15 H 2.740256 2.629087 1.100532 2.165007 3.829071 16 H 2.169395 1.103817 2.663021 2.758243 3.116036 6 7 8 9 10 6 H 0.000000 7 C 3.910284 0.000000 8 H 4.838113 1.103083 0.000000 9 H 4.130895 1.101338 1.863489 0.000000 10 C 3.320622 1.385890 2.143919 2.156359 0.000000 11 H 4.030274 2.151545 2.454950 3.073346 1.100092 12 H 2.924775 2.159392 3.106267 2.490820 1.099149 13 H 2.469321 3.700749 4.311730 4.459161 2.573035 14 H 4.279910 2.593052 2.746728 2.557398 3.658647 15 H 3.114530 2.882408 3.144418 3.823372 2.373595 16 H 3.846234 2.394045 2.373037 3.077345 2.951464 11 12 13 14 15 11 H 0.000000 12 H 1.857604 0.000000 13 H 2.537734 2.587194 0.000000 14 H 4.437665 4.233054 4.990975 0.000000 15 H 2.376998 3.047641 1.861626 3.688356 0.000000 16 H 3.377348 3.773323 3.717787 1.857974 2.055221 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 1.036578 0.967685 -0.308872 2 6 0 0.021742 1.461300 0.500550 3 6 0 0.717044 -1.268278 0.548743 4 6 0 1.390037 -0.379877 -0.275758 5 1 0 1.408798 1.585957 -1.140888 6 1 0 2.039637 -0.776811 -1.071273 7 6 0 -1.613568 0.312759 -0.201066 8 1 0 -2.277563 0.583492 0.637150 9 1 0 -1.723243 0.927198 -1.108470 10 6 0 -1.184040 -1.000637 -0.306848 11 1 0 -1.590208 -1.759059 0.378736 12 1 0 -0.814188 -1.386363 -1.267345 13 1 0 0.877392 -2.348637 0.437401 14 1 0 -0.325427 2.494461 0.351008 15 1 0 0.325509 -0.941312 1.523916 16 1 0 -0.127472 1.063363 1.519272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3846419 3.8804973 2.4856760 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 142.3740548449 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997827 0.006957 -0.001830 0.065492 Ang= 7.56 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) = 0.113334227750 A.U. after 13 cycles NFock= 12 Conv=0.47D-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 0.003212409 -0.000061595 -0.003842016 2 6 0.000446550 0.001491429 -0.001820526 3 6 0.002518527 -0.003631066 -0.002589492 4 6 0.000861160 0.000343819 -0.003414769 5 1 -0.001099571 -0.000934194 0.002833223 6 1 -0.001658953 -0.000581568 0.002593193 7 6 -0.001593717 -0.003516341 0.004941935 8 1 -0.002299103 -0.002142921 0.000397212 9 1 -0.000855437 -0.000548090 0.003517386 10 6 -0.001681791 0.006363322 0.001386009 11 1 0.000021449 0.000763666 0.000614396 12 1 0.001224762 -0.000086969 -0.003032203 13 1 0.000444890 0.000369453 0.000318865 14 1 0.001317553 0.001605569 -0.001315483 15 1 -0.000544335 0.002108202 0.001428612 16 1 -0.000314391 -0.001542716 -0.002016340 ------------------------------------------------------------------- Cartesian Forces: Max 0.006363322 RMS 0.002184119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007747340 RMS 0.001627770 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09181 0.00077 0.00599 0.00729 0.01128 Eigenvalues --- 0.01362 0.01789 0.02075 0.02190 0.02370 Eigenvalues --- 0.03032 0.03607 0.03719 0.04036 0.04077 Eigenvalues --- 0.04346 0.04449 0.05052 0.05871 0.06301 Eigenvalues --- 0.07360 0.07893 0.08036 0.08804 0.09904 Eigenvalues --- 0.10354 0.12464 0.15982 0.31380 0.31780 Eigenvalues --- 0.31964 0.32387 0.34036 0.34462 0.36485 Eigenvalues --- 0.37195 0.37494 0.37501 0.43401 0.43685 Eigenvalues --- 0.59061 0.92892 Eigenvectors required to have negative eigenvalues: R4 R8 D42 D25 D6 1 -0.59686 -0.55803 0.18567 -0.17684 0.17393 D24 D3 D40 R1 D36 1 -0.17147 0.16998 -0.14505 0.12550 0.12012 RFO step: Lambda0=3.268120731D-04 Lambda=-2.96887434D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04379410 RMS(Int)= 0.00135886 Iteration 2 RMS(Cart)= 0.00147738 RMS(Int)= 0.00072275 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00072275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62441 -0.00210 0.00000 -0.01062 -0.01106 2.61335 R2 2.63341 0.00072 0.00000 0.00913 0.00848 2.64189 R3 2.08132 0.00037 0.00000 0.00122 0.00122 2.08254 R4 4.00232 -0.00775 0.00000 0.00211 0.00234 4.00465 R5 2.07897 -0.00090 0.00000 -0.00156 -0.00156 2.07741 R6 2.08591 -0.00226 0.00000 -0.00524 -0.00524 2.08067 R7 2.61983 0.00149 0.00000 -0.00348 -0.00371 2.61612 R8 3.97193 -0.00170 0.00000 0.02578 0.02599 3.99792 R9 2.07464 0.00017 0.00000 0.00123 0.00123 2.07588 R10 2.07970 0.00011 0.00000 0.00083 0.00083 2.08054 R11 2.08074 0.00065 0.00000 0.00113 0.00113 2.08188 R12 2.08452 -0.00189 0.00000 -0.00485 -0.00485 2.07967 R13 2.08123 -0.00163 0.00000 -0.00434 -0.00434 2.07688 R14 2.61895 0.00397 0.00000 -0.00588 -0.00522 2.61373 R15 2.07887 0.00075 0.00000 -0.00059 -0.00059 2.07828 R16 2.07709 0.00072 0.00000 0.00165 0.00165 2.07875 A1 2.11204 -0.00021 0.00000 -0.00338 -0.00292 2.10911 A2 2.08027 0.00063 0.00000 0.01609 0.01546 2.09573 A3 2.06584 -0.00018 0.00000 -0.00331 -0.00411 2.06172 A4 1.75015 0.00035 0.00000 -0.01540 -0.01572 1.73443 A5 2.07735 0.00057 0.00000 0.01298 0.01190 2.08925 A6 2.10429 0.00065 0.00000 0.01251 0.01288 2.11716 A7 1.79321 -0.00045 0.00000 -0.02759 -0.02676 1.76646 A8 1.57665 -0.00169 0.00000 -0.00054 -0.00082 1.57584 A9 2.00573 -0.00044 0.00000 -0.00549 -0.00586 1.99988 A10 1.68643 0.00127 0.00000 0.03527 0.03493 1.72136 A11 2.09369 0.00027 0.00000 0.00399 0.00319 2.09688 A12 2.10517 0.00009 0.00000 0.00627 0.00722 2.11239 A13 1.78864 -0.00040 0.00000 -0.00201 -0.00148 1.78716 A14 1.57188 0.00037 0.00000 -0.03035 -0.03100 1.54087 A15 2.01994 -0.00086 0.00000 -0.01216 -0.01230 2.00764 A16 2.10677 0.00007 0.00000 0.00378 0.00443 2.11120 A17 2.07267 -0.00065 0.00000 -0.00312 -0.00399 2.06869 A18 2.07723 0.00086 0.00000 0.00823 0.00759 2.08482 A19 1.65083 -0.00334 0.00000 -0.06455 -0.06499 1.58584 A20 1.61810 -0.00314 0.00000 -0.05568 -0.05607 1.56203 A21 1.87539 0.00468 0.00000 0.06276 0.06278 1.93817 A22 2.01441 -0.00035 0.00000 -0.00864 -0.01174 2.00267 A23 2.06821 0.00084 0.00000 0.02004 0.02032 2.08853 A24 2.09058 0.00020 0.00000 0.01327 0.01448 2.10507 A25 1.94973 -0.00496 0.00000 -0.05764 -0.05780 1.89193 A26 1.56327 0.00144 0.00000 0.01828 0.01830 1.58157 A27 1.57748 0.00383 0.00000 0.04146 0.04089 1.61837 A28 2.08444 0.00139 0.00000 0.00545 0.00495 2.08939 A29 2.09851 -0.00124 0.00000 -0.01751 -0.01641 2.08210 A30 2.01185 -0.00014 0.00000 0.01427 0.01365 2.02549 D1 -1.05956 0.00119 0.00000 0.01474 0.01573 -1.04383 D2 -2.99539 0.00127 0.00000 0.05316 0.05391 -2.94148 D3 0.62548 -0.00044 0.00000 0.00775 0.00807 0.63355 D4 1.83957 0.00231 0.00000 0.05910 0.05967 1.89924 D5 -0.09626 0.00239 0.00000 0.09752 0.09786 0.00160 D6 -2.75858 0.00068 0.00000 0.05211 0.05202 -2.70656 D7 0.02296 0.00035 0.00000 0.00349 0.00332 0.02628 D8 2.91683 0.00175 0.00000 0.04541 0.04453 2.96137 D9 -2.87812 -0.00088 0.00000 -0.04315 -0.04244 -2.92056 D10 0.01575 0.00053 0.00000 -0.00122 -0.00123 0.01453 D11 2.91492 0.00065 0.00000 0.05096 0.04994 2.96486 D12 -1.34758 -0.00036 0.00000 0.03013 0.03185 -1.31573 D13 0.78906 -0.00021 0.00000 0.03809 0.03914 0.82819 D14 -1.21925 0.00124 0.00000 0.04906 0.04780 -1.17145 D15 0.80143 0.00023 0.00000 0.02823 0.02971 0.83114 D16 2.93807 0.00038 0.00000 0.03619 0.03700 2.97507 D17 0.79972 0.00031 0.00000 0.04008 0.03873 0.83845 D18 2.82041 -0.00070 0.00000 0.01925 0.02064 2.84105 D19 -1.32614 -0.00055 0.00000 0.02721 0.02793 -1.29821 D20 1.05512 0.00040 0.00000 0.00543 0.00417 1.05929 D21 -1.83812 -0.00080 0.00000 -0.03502 -0.03580 -1.87392 D22 2.94963 0.00082 0.00000 0.02709 0.02650 2.97613 D23 0.05639 -0.00037 0.00000 -0.01335 -0.01347 0.04292 D24 -0.58574 -0.00082 0.00000 0.01882 0.01825 -0.56749 D25 2.80421 -0.00202 0.00000 -0.02162 -0.02172 2.78249 D26 -1.05630 0.00121 0.00000 0.05905 0.05817 -0.99813 D27 3.10232 0.00019 0.00000 0.05825 0.05807 -3.12279 D28 1.09051 0.00035 0.00000 0.04413 0.04324 1.13375 D29 3.08490 0.00060 0.00000 0.04347 0.04295 3.12786 D30 0.96034 -0.00041 0.00000 0.04267 0.04285 1.00319 D31 -1.05147 -0.00026 0.00000 0.02854 0.02802 -1.02345 D32 1.05300 0.00144 0.00000 0.06374 0.06311 1.11611 D33 -1.07156 0.00042 0.00000 0.06294 0.06301 -1.00855 D34 -3.08338 0.00058 0.00000 0.04882 0.04818 -3.03519 D35 0.15901 0.00006 0.00000 -0.05758 -0.05741 0.10160 D36 1.94684 -0.00068 0.00000 -0.06990 -0.07011 1.87673 D37 -1.65456 -0.00070 0.00000 -0.06079 -0.06123 -1.71580 D38 -1.68108 0.00074 0.00000 -0.02831 -0.02816 -1.70924 D39 0.10675 -0.00001 0.00000 -0.04063 -0.04086 0.06589 D40 2.78853 -0.00003 0.00000 -0.03151 -0.03198 2.75655 D41 1.96911 -0.00063 0.00000 -0.07879 -0.07820 1.89091 D42 -2.52625 -0.00138 0.00000 -0.09111 -0.09089 -2.61714 D43 0.15553 -0.00140 0.00000 -0.08200 -0.08201 0.07352 Item Value Threshold Converged? Maximum Force 0.007747 0.000450 NO RMS Force 0.001628 0.000300 NO Maximum Displacement 0.139136 0.001800 NO RMS Displacement 0.043768 0.001200 NO Predicted change in Energy=-1.494773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.151761 0.464999 0.082120 2 6 0 -1.808181 0.176015 0.236289 3 6 0 -2.725438 2.842024 0.256789 4 6 0 -3.608280 1.786143 0.107642 5 1 0 -3.851238 -0.320115 -0.247740 6 1 0 -4.649896 1.988688 -0.188523 7 6 0 -1.032880 1.243993 -1.421788 8 1 0 -0.004536 1.089824 -1.061409 9 1 0 -1.408367 0.457650 -2.091535 10 6 0 -1.554491 2.523833 -1.476252 11 1 0 -0.918335 3.383175 -1.218665 12 1 0 -2.399241 2.732611 -2.149204 13 1 0 -3.072955 3.875122 0.120192 14 1 0 -1.441788 -0.839084 0.026937 15 1 0 -1.808146 2.734534 0.856090 16 1 0 -1.171683 0.761247 0.917954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382927 0.000000 3 C 2.421261 2.819465 0.000000 4 C 1.398028 2.418557 1.384391 0.000000 5 H 1.102034 2.157432 3.394274 2.149802 0.000000 6 H 2.153899 3.397292 2.151749 1.101681 2.443754 7 C 2.712606 2.119171 2.869857 3.043972 3.430447 8 H 3.406332 2.402541 3.494447 3.852079 4.176973 9 H 2.786441 2.378641 3.596462 3.382438 3.157866 10 C 3.036213 2.917088 2.115607 2.696470 3.856466 11 H 3.898203 3.632436 2.394876 3.397852 4.822756 12 H 3.269122 3.546281 2.430469 2.729639 3.878530 13 H 3.411246 3.911077 1.098508 2.156516 4.282653 14 H 2.151206 1.099317 3.905271 3.404705 2.479965 15 H 2.748658 2.632522 1.100972 2.167972 3.837128 16 H 2.169583 1.101042 2.679725 2.764783 3.115799 6 7 8 9 10 6 H 0.000000 7 C 3.893369 0.000000 8 H 4.811368 1.100515 0.000000 9 H 4.058700 1.099039 1.852443 0.000000 10 C 3.395019 1.383126 2.151939 2.160796 0.000000 11 H 4.114649 2.151855 2.473706 3.092043 1.099779 12 H 3.076221 2.147571 3.101074 2.482057 1.100025 13 H 2.478040 3.669121 4.309207 4.397921 2.584637 14 H 4.281901 2.570062 2.640242 2.484061 3.685308 15 H 3.118180 2.830456 3.104011 3.746000 2.355536 16 H 3.850827 2.393053 2.321223 3.034010 2.997578 11 12 13 14 15 11 H 0.000000 12 H 1.866070 0.000000 13 H 2.583977 2.628570 0.000000 14 H 4.433171 4.290607 4.989303 0.000000 15 H 2.348852 3.062872 1.855324 3.686796 0.000000 16 H 3.391730 3.847159 3.734632 1.851466 2.074313 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 1.293246 0.615221 -0.306240 2 6 0 0.481264 1.394675 0.497268 3 6 0 0.286226 -1.417715 0.539685 4 6 0 1.206982 -0.779766 -0.273806 5 1 0 1.882640 1.080704 -1.112726 6 1 0 1.741015 -1.357992 -1.044627 7 6 0 -1.413534 0.767891 -0.215311 8 1 0 -1.916522 1.294131 0.610041 9 1 0 -1.261794 1.371538 -1.121110 10 6 0 -1.484162 -0.611315 -0.291722 11 1 0 -2.093245 -1.167110 0.436030 12 1 0 -1.317297 -1.106010 -1.259962 13 1 0 0.120792 -2.499375 0.442922 14 1 0 0.425711 2.479243 0.326605 15 1 0 -0.011042 -0.985799 1.507786 16 1 0 0.209605 1.076730 1.515799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3791493 3.8646776 2.4677623 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 142.2688218447 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987713 0.003461 0.000862 0.156241 Ang= 17.98 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) = 0.112074748192 A.U. after 14 cycles NFock= 13 Conv=0.25D-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 -0.000118811 0.002404953 -0.000969313 2 6 -0.000426060 -0.001192810 -0.000122127 3 6 -0.000314451 -0.001963463 -0.001310066 4 6 0.001525043 0.001182560 -0.001453204 5 1 0.000518030 -0.000394645 0.000867611 6 1 -0.000384120 -0.000213285 0.001324802 7 6 0.002325947 -0.002302153 0.000746338 8 1 0.000246590 0.000113484 -0.000018855 9 1 -0.001136011 0.000251387 -0.000426759 10 6 -0.001205505 -0.001212524 0.000560906 11 1 -0.001097289 0.000648560 0.000616915 12 1 0.000425867 0.001409186 0.000446537 13 1 0.000181245 -0.000177867 -0.000487372 14 1 0.000203289 0.000029162 0.000144920 15 1 -0.000746803 0.000997293 0.001237397 16 1 0.000003041 0.000420162 -0.001157730 ------------------------------------------------------------------- Cartesian Forces: Max 0.002404953 RMS 0.001004576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001939284 RMS 0.000605558 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09036 0.00141 0.00645 0.00810 0.01116 Eigenvalues --- 0.01353 0.01724 0.02061 0.02367 0.02516 Eigenvalues --- 0.03367 0.03577 0.03732 0.03990 0.04334 Eigenvalues --- 0.04382 0.04978 0.05248 0.05838 0.06353 Eigenvalues --- 0.07343 0.07934 0.08418 0.08826 0.10106 Eigenvalues --- 0.10529 0.12434 0.16025 0.31389 0.31781 Eigenvalues --- 0.31963 0.32418 0.34036 0.34496 0.36605 Eigenvalues --- 0.37244 0.37497 0.37516 0.43434 0.43701 Eigenvalues --- 0.59182 0.92995 Eigenvectors required to have negative eigenvalues: R4 R8 D42 D6 D3 1 -0.59177 -0.56177 0.18599 0.18428 0.17907 D25 D24 D40 R1 D36 1 -0.16718 -0.16454 -0.14972 0.12397 0.11978 RFO step: Lambda0=9.754627344D-06 Lambda=-1.08500006D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05497566 RMS(Int)= 0.00169661 Iteration 2 RMS(Cart)= 0.00202083 RMS(Int)= 0.00042063 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00042063 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61335 -0.00003 0.00000 0.00551 0.00558 2.61893 R2 2.64189 -0.00053 0.00000 -0.00452 -0.00416 2.63773 R3 2.08254 -0.00031 0.00000 -0.00101 -0.00101 2.08154 R4 4.00465 -0.00090 0.00000 -0.00167 -0.00168 4.00298 R5 2.07741 0.00001 0.00000 -0.00162 -0.00162 2.07579 R6 2.08067 -0.00049 0.00000 -0.00107 -0.00107 2.07960 R7 2.61612 -0.00194 0.00000 -0.00094 -0.00063 2.61549 R8 3.99792 -0.00115 0.00000 -0.02155 -0.02180 3.97612 R9 2.07588 -0.00016 0.00000 0.00088 0.00088 2.07676 R10 2.08054 -0.00005 0.00000 0.00145 0.00145 2.08198 R11 2.08188 -0.00003 0.00000 -0.00016 -0.00016 2.08172 R12 2.07967 0.00021 0.00000 -0.00051 -0.00051 2.07916 R13 2.07688 0.00047 0.00000 0.00252 0.00252 2.07940 R14 2.61373 0.00173 0.00000 -0.00128 -0.00165 2.61208 R15 2.07828 0.00002 0.00000 0.00249 0.00249 2.08077 R16 2.07875 -0.00033 0.00000 -0.00075 -0.00075 2.07800 A1 2.10911 0.00096 0.00000 0.01570 0.01466 2.12378 A2 2.09573 -0.00122 0.00000 -0.02428 -0.02389 2.07184 A3 2.06172 0.00032 0.00000 0.01179 0.01226 2.07399 A4 1.73443 0.00020 0.00000 0.00476 0.00413 1.73856 A5 2.08925 0.00028 0.00000 0.00379 0.00420 2.09345 A6 2.11716 -0.00011 0.00000 -0.00728 -0.00775 2.10942 A7 1.76646 0.00012 0.00000 0.00667 0.00678 1.77323 A8 1.57584 -0.00091 0.00000 -0.03041 -0.03020 1.54564 A9 1.99988 0.00006 0.00000 0.01086 0.01080 2.01068 A10 1.72136 -0.00014 0.00000 0.01321 0.01234 1.73370 A11 2.09688 0.00008 0.00000 -0.00016 0.00014 2.09702 A12 2.11239 0.00003 0.00000 -0.00098 -0.00147 2.11092 A13 1.78716 -0.00002 0.00000 -0.01082 -0.01040 1.77676 A14 1.54087 0.00068 0.00000 0.02196 0.02216 1.56303 A15 2.00764 -0.00031 0.00000 -0.00839 -0.00844 1.99920 A16 2.11120 -0.00009 0.00000 0.00226 0.00125 2.11245 A17 2.06869 -0.00028 0.00000 -0.00374 -0.00370 2.06498 A18 2.08482 0.00048 0.00000 0.00936 0.00947 2.09429 A19 1.58584 0.00034 0.00000 0.00547 0.00590 1.59174 A20 1.56203 0.00102 0.00000 0.01470 0.01524 1.57727 A21 1.93817 -0.00140 0.00000 -0.02335 -0.02493 1.91324 A22 2.00267 0.00036 0.00000 0.01735 0.01722 2.01988 A23 2.08853 0.00046 0.00000 0.00300 0.00349 2.09202 A24 2.10507 -0.00073 0.00000 -0.01671 -0.01695 2.08812 A25 1.89193 0.00125 0.00000 0.04202 0.04009 1.93202 A26 1.58157 -0.00101 0.00000 -0.01614 -0.01551 1.56606 A27 1.61837 -0.00092 0.00000 -0.03328 -0.03305 1.58532 A28 2.08939 0.00057 0.00000 0.00465 0.00502 2.09441 A29 2.08210 0.00039 0.00000 0.01767 0.01795 2.10005 A30 2.02549 -0.00076 0.00000 -0.02188 -0.02240 2.00309 D1 -1.04383 0.00019 0.00000 0.02033 0.02036 -1.02347 D2 -2.94148 -0.00019 0.00000 0.00774 0.00783 -2.93365 D3 0.63355 -0.00080 0.00000 -0.01463 -0.01468 0.61887 D4 1.89924 0.00056 0.00000 0.04056 0.04042 1.93966 D5 0.00160 0.00018 0.00000 0.02798 0.02788 0.02948 D6 -2.70656 -0.00043 0.00000 0.00560 0.00537 -2.70119 D7 0.02628 -0.00076 0.00000 -0.04093 -0.04078 -0.01450 D8 2.96137 -0.00008 0.00000 0.00366 0.00360 2.96497 D9 -2.92056 -0.00095 0.00000 -0.05675 -0.05685 -2.97741 D10 0.01453 -0.00026 0.00000 -0.01216 -0.01247 0.00206 D11 2.96486 -0.00033 0.00000 0.05804 0.05765 3.02251 D12 -1.31573 0.00004 0.00000 0.07556 0.07521 -1.24052 D13 0.82819 -0.00063 0.00000 0.05831 0.05757 0.88576 D14 -1.17145 0.00008 0.00000 0.06590 0.06586 -1.10559 D15 0.83114 0.00045 0.00000 0.08342 0.08342 0.91456 D16 2.97507 -0.00023 0.00000 0.06617 0.06577 3.04084 D17 0.83845 -0.00005 0.00000 0.07095 0.07090 0.90935 D18 2.84105 0.00032 0.00000 0.08847 0.08846 2.92950 D19 -1.29821 -0.00036 0.00000 0.07122 0.07081 -1.22740 D20 1.05929 -0.00008 0.00000 -0.01356 -0.01370 1.04559 D21 -1.87392 -0.00068 0.00000 -0.05703 -0.05727 -1.93119 D22 2.97613 -0.00016 0.00000 -0.01789 -0.01799 2.95815 D23 0.04292 -0.00076 0.00000 -0.06135 -0.06155 -0.01863 D24 -0.56749 -0.00080 0.00000 -0.04740 -0.04722 -0.61471 D25 2.78249 -0.00140 0.00000 -0.09087 -0.09079 2.69170 D26 -0.99813 0.00020 0.00000 0.08776 0.08819 -0.90994 D27 -3.12279 -0.00029 0.00000 0.08000 0.08024 -3.04255 D28 1.13375 0.00056 0.00000 0.10404 0.10382 1.23756 D29 3.12786 0.00016 0.00000 0.08667 0.08702 -3.06831 D30 1.00319 -0.00032 0.00000 0.07891 0.07907 1.08227 D31 -1.02345 0.00053 0.00000 0.10295 0.10265 -0.92080 D32 1.11611 0.00033 0.00000 0.09101 0.09146 1.20757 D33 -1.00855 -0.00016 0.00000 0.08326 0.08351 -0.92504 D34 -3.03519 0.00069 0.00000 0.10729 0.10708 -2.92811 D35 0.10160 -0.00032 0.00000 -0.09238 -0.09268 0.00891 D36 1.87673 -0.00049 0.00000 -0.08286 -0.08311 1.79362 D37 -1.71580 -0.00019 0.00000 -0.08734 -0.08739 -1.80319 D38 -1.70924 -0.00004 0.00000 -0.08503 -0.08506 -1.79430 D39 0.06589 -0.00022 0.00000 -0.07551 -0.07548 -0.00959 D40 2.75655 0.00008 0.00000 -0.07999 -0.07977 2.67678 D41 1.89091 -0.00037 0.00000 -0.09856 -0.09886 1.79205 D42 -2.61714 -0.00054 0.00000 -0.08904 -0.08929 -2.70643 D43 0.07352 -0.00024 0.00000 -0.09352 -0.09357 -0.02005 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.190335 0.001800 NO RMS Displacement 0.054789 0.001200 NO Predicted change in Energy=-6.593047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.143133 0.465582 0.096869 2 6 0 -1.794055 0.179094 0.233144 3 6 0 -2.751904 2.849875 0.231253 4 6 0 -3.616430 1.778681 0.087180 5 1 0 -3.832220 -0.349439 -0.175538 6 1 0 -4.667686 1.953129 -0.192009 7 6 0 -1.038932 1.224560 -1.447307 8 1 0 -0.003002 1.022640 -1.136471 9 1 0 -1.489059 0.480457 -2.121482 10 6 0 -1.518987 2.520763 -1.441686 11 1 0 -0.867890 3.347608 -1.117944 12 1 0 -2.333469 2.814108 -2.119737 13 1 0 -3.107125 3.874054 0.050647 14 1 0 -1.427715 -0.838846 0.042863 15 1 0 -1.868121 2.780654 0.885442 16 1 0 -1.147489 0.797740 0.873673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385878 0.000000 3 C 2.419912 2.837350 0.000000 4 C 1.395827 2.429205 1.384059 0.000000 5 H 1.101503 2.144875 3.401202 2.155106 0.000000 6 H 2.149537 3.403780 2.157204 1.101598 2.449509 7 C 2.718122 2.118283 2.897152 3.050442 3.449250 8 H 3.419337 2.407340 3.572943 3.889188 4.179582 9 H 2.767176 2.393346 3.569914 3.330057 3.156870 10 C 3.037888 2.892081 2.104073 2.699515 3.897722 11 H 3.867632 3.566890 2.370143 3.386492 4.831516 12 H 3.329335 3.573558 2.388205 2.754738 4.004272 13 H 3.408975 3.925581 1.098973 2.156690 4.291248 14 H 2.155716 1.098459 3.923727 3.412314 2.463507 15 H 2.758089 2.683113 1.101738 2.167431 3.844587 16 H 2.167105 1.100477 2.682929 2.770647 3.102362 6 7 8 9 10 6 H 0.000000 7 C 3.908253 0.000000 8 H 4.849443 1.100246 0.000000 9 H 3.999412 1.100371 1.863485 0.000000 10 C 3.434852 1.382254 2.153077 2.150783 0.000000 11 H 4.152154 2.155243 2.480696 3.100564 1.101095 12 H 3.147378 2.157465 3.099556 2.481725 1.099630 13 H 2.486802 3.679824 4.378971 4.341979 2.565275 14 H 4.283422 2.574763 2.624075 2.535491 3.674124 15 H 3.111794 2.924158 3.264570 3.804758 2.367480 16 H 3.855177 2.362394 2.324029 3.031220 2.909932 11 12 13 14 15 11 H 0.000000 12 H 1.853681 0.000000 13 H 2.580102 2.536256 0.000000 14 H 4.380329 4.340657 5.003189 0.000000 15 H 2.309860 3.041179 1.851360 3.742282 0.000000 16 H 3.247544 3.799051 3.739151 1.856660 2.109833 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 1.248653 0.712333 -0.279188 2 6 0 0.358741 1.426514 0.507362 3 6 0 0.396405 -1.410585 0.510028 4 6 0 1.263953 -0.683391 -0.286319 5 1 0 1.839127 1.253877 -1.035085 6 1 0 1.870528 -1.195385 -1.050157 7 6 0 -1.469017 0.671179 -0.251515 8 1 0 -2.038268 1.204388 0.524489 9 1 0 -1.313651 1.220420 -1.192266 10 6 0 -1.435220 -0.710661 -0.253111 11 1 0 -1.969821 -1.275363 0.526455 12 1 0 -1.273004 -1.260971 -1.191210 13 1 0 0.297813 -2.496212 0.370619 14 1 0 0.233317 2.506523 0.350960 15 1 0 0.107877 -1.049497 1.510125 16 1 0 0.064987 1.059886 1.502522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3726797 3.8715533 2.4528488 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 142.2124086984 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999281 -0.001630 0.002099 -0.037812 Ang= -4.34 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) = 0.111745251407 A.U. after 14 cycles NFock= 13 Conv=0.38D-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 0.001791513 -0.001193105 -0.000575449 2 6 -0.000857168 0.004335324 -0.002092048 3 6 0.001697986 -0.000567597 -0.001029136 4 6 0.000637305 -0.002481909 0.001523185 5 1 -0.001151789 0.000440396 -0.000313538 6 1 0.000198701 0.000489494 -0.000310253 7 6 -0.001624383 -0.004515694 0.001806094 8 1 -0.000469952 -0.000536411 0.000115717 9 1 0.001142244 0.000075806 -0.000343712 10 6 -0.001862737 0.005701720 0.002022592 11 1 0.000830848 -0.000295982 -0.000746968 12 1 -0.000066753 -0.000647719 -0.000705970 13 1 -0.000301590 -0.000203278 -0.000174356 14 1 0.000014050 -0.000014051 0.000496636 15 1 -0.000307850 -0.000134868 -0.000132793 16 1 0.000329575 -0.000452126 0.000460000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005701720 RMS 0.001552227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003236820 RMS 0.000702628 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09529 -0.00064 0.00671 0.00865 0.01131 Eigenvalues --- 0.01413 0.01719 0.02056 0.02417 0.02536 Eigenvalues --- 0.03356 0.03444 0.03733 0.04113 0.04356 Eigenvalues --- 0.04387 0.04931 0.05223 0.05899 0.06351 Eigenvalues --- 0.07416 0.07981 0.08558 0.09010 0.10164 Eigenvalues --- 0.10630 0.12479 0.16034 0.31389 0.31781 Eigenvalues --- 0.31964 0.32421 0.34031 0.34499 0.36686 Eigenvalues --- 0.37261 0.37503 0.37515 0.43463 0.43701 Eigenvalues --- 0.59273 0.92948 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D3 D24 1 -0.59512 -0.56935 -0.17873 0.17710 -0.17365 D6 D25 D42 R1 R7 1 0.16213 -0.16094 0.15878 0.11888 0.11575 RFO step: Lambda0=7.677641532D-05 Lambda=-1.19315101D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09513275 RMS(Int)= 0.00618843 Iteration 2 RMS(Cart)= 0.00782394 RMS(Int)= 0.00194323 Iteration 3 RMS(Cart)= 0.00003551 RMS(Int)= 0.00194299 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00194299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61893 -0.00175 0.00000 -0.01544 -0.01524 2.60369 R2 2.63773 -0.00178 0.00000 -0.00383 -0.00368 2.63405 R3 2.08154 0.00047 0.00000 -0.00015 -0.00015 2.08139 R4 4.00298 -0.00228 0.00000 -0.01698 -0.01731 3.98567 R5 2.07579 -0.00007 0.00000 0.00120 0.00120 2.07699 R6 2.07960 0.00021 0.00000 0.00337 0.00337 2.08297 R7 2.61549 0.00010 0.00000 0.00077 0.00073 2.61623 R8 3.97612 -0.00136 0.00000 -0.02194 -0.02173 3.95439 R9 2.07676 -0.00006 0.00000 0.00312 0.00312 2.07987 R10 2.08198 -0.00032 0.00000 -0.00117 -0.00117 2.08081 R11 2.08172 -0.00003 0.00000 -0.00291 -0.00291 2.07881 R12 2.07916 -0.00031 0.00000 0.00228 0.00228 2.08144 R13 2.07940 -0.00031 0.00000 0.00049 0.00049 2.07989 R14 2.61208 0.00324 0.00000 0.01479 0.01467 2.62675 R15 2.08077 0.00005 0.00000 0.00292 0.00292 2.08369 R16 2.07800 0.00031 0.00000 0.00319 0.00319 2.08119 A1 2.12378 -0.00091 0.00000 -0.04944 -0.04944 2.07434 A2 2.07184 0.00168 0.00000 0.06205 0.06175 2.13358 A3 2.07399 -0.00073 0.00000 -0.01568 -0.01595 2.05803 A4 1.73856 0.00075 0.00000 -0.04136 -0.04753 1.69104 A5 2.09345 -0.00046 0.00000 0.00739 0.00779 2.10124 A6 2.10942 0.00043 0.00000 -0.00134 -0.00077 2.10865 A7 1.77323 -0.00032 0.00000 0.03034 0.03448 1.80772 A8 1.54564 0.00026 0.00000 -0.00307 -0.00263 1.54301 A9 2.01068 -0.00024 0.00000 0.00005 -0.00035 2.01033 A10 1.73370 0.00068 0.00000 0.03643 0.03493 1.76863 A11 2.09702 -0.00015 0.00000 -0.03239 -0.03265 2.06437 A12 2.11092 -0.00019 0.00000 0.01560 0.01525 2.12618 A13 1.77676 -0.00051 0.00000 -0.00697 -0.00391 1.77285 A14 1.56303 0.00008 0.00000 0.01272 0.01063 1.57366 A15 1.99920 0.00022 0.00000 0.00021 0.00010 1.99930 A16 2.11245 0.00048 0.00000 0.00401 0.00228 2.11474 A17 2.06498 0.00032 0.00000 0.02738 0.02510 2.09008 A18 2.09429 -0.00081 0.00000 -0.04535 -0.04599 2.04830 A19 1.59174 -0.00031 0.00000 -0.04464 -0.04074 1.55100 A20 1.57727 0.00002 0.00000 0.05934 0.06125 1.63852 A21 1.91324 0.00033 0.00000 0.00154 -0.00638 1.90686 A22 2.01988 -0.00041 0.00000 0.00266 0.00303 2.02291 A23 2.09202 -0.00005 0.00000 -0.00962 -0.01043 2.08159 A24 2.08812 0.00040 0.00000 0.00056 0.00155 2.08967 A25 1.93202 -0.00183 0.00000 -0.03106 -0.03763 1.89439 A26 1.56606 0.00105 0.00000 0.06807 0.06984 1.63590 A27 1.58532 0.00138 0.00000 0.01225 0.01575 1.60108 A28 2.09441 -0.00002 0.00000 -0.01753 -0.01698 2.07743 A29 2.10005 -0.00050 0.00000 -0.00617 -0.00546 2.09459 A30 2.00309 0.00036 0.00000 0.00457 0.00291 2.00600 D1 -1.02347 -0.00063 0.00000 -0.08251 -0.07840 -1.10187 D2 -2.93365 -0.00057 0.00000 -0.09449 -0.09120 -3.02485 D3 0.61887 0.00023 0.00000 -0.11171 -0.11045 0.50842 D4 1.93966 -0.00043 0.00000 -0.10371 -0.10252 1.83713 D5 0.02948 -0.00037 0.00000 -0.11568 -0.11532 -0.08584 D6 -2.70119 0.00043 0.00000 -0.13291 -0.13457 -2.83576 D7 -0.01450 0.00051 0.00000 0.03657 0.03669 0.02219 D8 2.96497 0.00032 0.00000 -0.06560 -0.06906 2.89591 D9 -2.97741 0.00007 0.00000 0.05009 0.05180 -2.92561 D10 0.00206 -0.00012 0.00000 -0.05207 -0.05395 -0.05189 D11 3.02251 0.00056 0.00000 0.18978 0.19148 -3.06919 D12 -1.24052 0.00015 0.00000 0.19323 0.19396 -1.04656 D13 0.88576 0.00067 0.00000 0.21933 0.22106 1.10682 D14 -1.10559 0.00023 0.00000 0.19320 0.19365 -0.91194 D15 0.91456 -0.00018 0.00000 0.19665 0.19613 1.11069 D16 3.04084 0.00034 0.00000 0.22275 0.22323 -3.01911 D17 0.90935 0.00002 0.00000 0.19471 0.19533 1.10468 D18 2.92950 -0.00039 0.00000 0.19816 0.19781 3.12731 D19 -1.22740 0.00012 0.00000 0.22426 0.22491 -1.00249 D20 1.04559 0.00042 0.00000 -0.01103 -0.01408 1.03151 D21 -1.93119 0.00050 0.00000 0.08606 0.08281 -1.84838 D22 2.95815 0.00020 0.00000 -0.00727 -0.00865 2.94949 D23 -0.01863 0.00028 0.00000 0.08982 0.08824 0.06961 D24 -0.61471 -0.00006 0.00000 -0.05200 -0.05276 -0.66747 D25 2.69170 0.00003 0.00000 0.04509 0.04412 2.73583 D26 -0.90994 0.00026 0.00000 0.14822 0.14730 -0.76264 D27 -3.04255 0.00025 0.00000 0.14442 0.14490 -2.89765 D28 1.23756 -0.00013 0.00000 0.13890 0.13859 1.37616 D29 -3.06831 0.00035 0.00000 0.17227 0.17119 -2.89712 D30 1.08227 0.00033 0.00000 0.16848 0.16879 1.25106 D31 -0.92080 -0.00005 0.00000 0.16295 0.16248 -0.75832 D32 1.20757 0.00015 0.00000 0.16979 0.16904 1.37661 D33 -0.92504 0.00013 0.00000 0.16600 0.16665 -0.75840 D34 -2.92811 -0.00024 0.00000 0.16047 0.16034 -2.76777 D35 0.00891 0.00011 0.00000 -0.19655 -0.19419 -0.18527 D36 1.79362 0.00020 0.00000 -0.14044 -0.14031 1.65331 D37 -1.80319 -0.00011 0.00000 -0.18728 -0.18557 -1.98876 D38 -1.79430 0.00030 0.00000 -0.13661 -0.13435 -1.92865 D39 -0.00959 0.00038 0.00000 -0.08051 -0.08048 -0.09007 D40 2.67678 0.00007 0.00000 -0.12735 -0.12573 2.55105 D41 1.79205 0.00055 0.00000 -0.12111 -0.12063 1.67142 D42 -2.70643 0.00064 0.00000 -0.06501 -0.06675 -2.77318 D43 -0.02005 0.00033 0.00000 -0.11185 -0.11201 -0.13206 Item Value Threshold Converged? Maximum Force 0.003237 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.384481 0.001800 NO RMS Displacement 0.098184 0.001200 NO Predicted change in Energy=-1.091901D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.116864 0.422524 0.100026 2 6 0 -1.765050 0.223062 0.276618 3 6 0 -2.761330 2.813011 0.226932 4 6 0 -3.608612 1.726741 0.089742 5 1 0 -3.793684 -0.386298 -0.217559 6 1 0 -4.627324 1.923206 -0.275993 7 6 0 -1.133027 1.202850 -1.480929 8 1 0 -0.098766 0.902229 -1.250432 9 1 0 -1.692518 0.528794 -2.147270 10 6 0 -1.482542 2.546217 -1.407809 11 1 0 -0.740337 3.272793 -1.037618 12 1 0 -2.230241 2.959488 -2.102827 13 1 0 -3.165326 3.817624 0.029679 14 1 0 -1.334198 -0.783440 0.180027 15 1 0 -1.897735 2.793124 0.909774 16 1 0 -1.159664 0.938733 0.856534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377814 0.000000 3 C 2.420112 2.775406 0.000000 4 C 1.393881 2.386356 1.384447 0.000000 5 H 1.101426 2.175060 3.391004 2.143273 0.000000 6 H 2.162158 3.374682 2.127586 1.100061 2.456049 7 C 2.654042 2.109126 2.856708 2.978254 3.346729 8 H 3.341073 2.360012 3.594849 3.846415 4.047166 9 H 2.662780 2.444170 3.463646 3.179736 2.996010 10 C 3.074841 2.883428 2.092571 2.726605 3.918892 11 H 3.881513 3.475358 2.427941 3.447930 4.835739 12 H 3.474889 3.655980 2.394011 2.868263 4.146429 13 H 3.396175 3.865570 1.100622 2.138201 4.257807 14 H 2.153752 1.099095 3.869544 3.388528 2.522870 15 H 2.785985 2.650228 1.101119 2.176402 3.869654 16 H 2.160881 1.102261 2.544533 2.684450 3.138064 6 7 8 9 10 6 H 0.000000 7 C 3.765753 0.000000 8 H 4.743391 1.101452 0.000000 9 H 3.749553 1.100632 1.866498 0.000000 10 C 3.399824 1.390016 2.154600 2.158909 0.000000 11 H 4.184510 2.152996 2.465051 3.109260 1.102643 12 H 3.187038 2.162502 3.082544 2.489858 1.101316 13 H 2.412404 3.639948 4.420634 4.210068 2.552373 14 H 4.287023 2.597036 2.532585 2.695675 3.691863 15 H 3.100557 2.971399 3.387958 3.809832 2.367390 16 H 3.778421 2.352488 2.359268 3.078120 2.795622 11 12 13 14 15 11 H 0.000000 12 H 1.858128 0.000000 13 H 2.704909 2.481605 0.000000 14 H 4.276489 4.474800 4.954335 0.000000 15 H 2.315596 3.035457 1.852284 3.693497 0.000000 16 H 3.035042 3.739973 3.604772 1.858495 1.996584 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 1.370253 0.459361 -0.283615 2 6 0 0.649229 1.273763 0.562106 3 6 0 0.090229 -1.443776 0.488750 4 6 0 1.090441 -0.906007 -0.303129 5 1 0 2.023099 0.863300 -1.073403 6 1 0 1.479515 -1.531382 -1.120235 7 6 0 -1.237439 0.951555 -0.323941 8 1 0 -1.665788 1.690794 0.371214 9 1 0 -0.925751 1.339054 -1.305819 10 6 0 -1.584082 -0.387854 -0.189900 11 1 0 -2.212880 -0.695104 0.662175 12 1 0 -1.667190 -1.027349 -1.082668 13 1 0 -0.216328 -2.484950 0.306131 14 1 0 0.770751 2.365325 0.520465 15 1 0 -0.095007 -1.085287 1.513268 16 1 0 0.237795 0.883356 1.507243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4394076 3.8810626 2.5067222 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 142.6109942528 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994043 -0.001766 -0.001815 0.108963 Ang= -12.51 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) = 0.113551260833 A.U. after 14 cycles NFock= 13 Conv=0.64D-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 -0.010190112 0.005613999 0.000038890 2 6 0.010467457 -0.003949615 -0.004733704 3 6 0.004191325 0.006331810 -0.001859302 4 6 -0.002435778 0.001566138 -0.007603583 5 1 0.002234443 -0.001864468 0.002553774 6 1 -0.003397873 -0.002879154 0.002435342 7 6 0.001824429 -0.001220487 0.002802164 8 1 -0.000576471 -0.000675971 -0.000794930 9 1 0.001380332 0.000460300 0.000408106 10 6 -0.003493917 -0.000491004 0.003640736 11 1 -0.001492416 -0.000476211 -0.000250822 12 1 -0.000274816 -0.000909674 0.001553687 13 1 0.001567710 0.000780369 0.000120524 14 1 0.000382312 0.000800064 -0.001102147 15 1 -0.000644512 0.000289168 0.000210402 16 1 0.000457888 -0.003375265 0.002580863 ------------------------------------------------------------------- Cartesian Forces: Max 0.010467457 RMS 0.003300271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010097535 RMS 0.002108493 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09474 -0.00038 0.00702 0.00896 0.01319 Eigenvalues --- 0.01491 0.01743 0.02079 0.02410 0.02548 Eigenvalues --- 0.03351 0.03448 0.03741 0.04118 0.04352 Eigenvalues --- 0.04385 0.04908 0.05244 0.05929 0.06351 Eigenvalues --- 0.07482 0.07974 0.08534 0.08982 0.09986 Eigenvalues --- 0.10624 0.12529 0.16024 0.31388 0.31781 Eigenvalues --- 0.31964 0.32433 0.34042 0.34499 0.36771 Eigenvalues --- 0.37290 0.37505 0.37515 0.43472 0.43700 Eigenvalues --- 0.59348 0.92911 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D24 D3 1 -0.59843 -0.56857 -0.18826 -0.17788 0.16777 D25 D42 D6 R7 R1 1 -0.15977 0.15214 0.15075 0.12151 0.11173 RFO step: Lambda0=4.273083446D-04 Lambda=-3.64604768D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08697556 RMS(Int)= 0.00395909 Iteration 2 RMS(Cart)= 0.00485211 RMS(Int)= 0.00138947 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00138946 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00138946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60369 0.01010 0.00000 0.00730 0.00770 2.61139 R2 2.63405 0.00376 0.00000 0.00617 0.00657 2.64062 R3 2.08139 -0.00074 0.00000 0.00053 0.00053 2.08192 R4 3.98567 -0.00321 0.00000 0.02392 0.02363 4.00930 R5 2.07699 -0.00049 0.00000 -0.00083 -0.00083 2.07616 R6 2.08297 -0.00058 0.00000 -0.00229 -0.00229 2.08069 R7 2.61623 0.00684 0.00000 -0.00247 -0.00246 2.61377 R8 3.95439 -0.00367 0.00000 0.03430 0.03432 3.98871 R9 2.07987 0.00012 0.00000 -0.00224 -0.00224 2.07763 R10 2.08081 -0.00038 0.00000 -0.00041 -0.00041 2.08040 R11 2.07881 0.00182 0.00000 0.00309 0.00309 2.08190 R12 2.08144 -0.00052 0.00000 -0.00262 -0.00262 2.07882 R13 2.07989 -0.00123 0.00000 -0.00202 -0.00202 2.07788 R14 2.62675 0.00187 0.00000 -0.01050 -0.01089 2.61585 R15 2.08369 -0.00140 0.00000 -0.00395 -0.00395 2.07975 R16 2.08119 -0.00114 0.00000 -0.00264 -0.00264 2.07854 A1 2.07434 0.00367 0.00000 0.03417 0.03402 2.10837 A2 2.13358 -0.00474 0.00000 -0.03875 -0.03882 2.09476 A3 2.05803 0.00100 0.00000 0.00718 0.00706 2.06510 A4 1.69104 -0.00223 0.00000 0.03848 0.03443 1.72547 A5 2.10124 0.00152 0.00000 -0.00409 -0.00376 2.09748 A6 2.10865 -0.00054 0.00000 0.00245 0.00275 2.11140 A7 1.80772 0.00094 0.00000 -0.02708 -0.02443 1.78328 A8 1.54301 0.00175 0.00000 0.00224 0.00251 1.54551 A9 2.01033 -0.00116 0.00000 -0.00401 -0.00430 2.00603 A10 1.76863 -0.00244 0.00000 -0.03029 -0.03170 1.73693 A11 2.06437 0.00109 0.00000 0.02377 0.02369 2.08806 A12 2.12618 0.00009 0.00000 -0.00319 -0.00379 2.12238 A13 1.77285 0.00150 0.00000 -0.00142 0.00072 1.77357 A14 1.57366 0.00000 0.00000 -0.01307 -0.01399 1.55967 A15 1.99930 -0.00074 0.00000 -0.00056 -0.00083 1.99847 A16 2.11474 -0.00126 0.00000 -0.00083 -0.00197 2.11277 A17 2.09008 -0.00290 0.00000 -0.02139 -0.02214 2.06794 A18 2.04830 0.00439 0.00000 0.03669 0.03662 2.08492 A19 1.55100 -0.00058 0.00000 0.01742 0.02015 1.57115 A20 1.63852 0.00092 0.00000 -0.04841 -0.04646 1.59205 A21 1.90686 -0.00025 0.00000 0.01708 0.01090 1.91776 A22 2.02291 -0.00059 0.00000 -0.00763 -0.00779 2.01513 A23 2.08159 0.00194 0.00000 0.01060 0.01016 2.09175 A24 2.08967 -0.00139 0.00000 0.00245 0.00350 2.09317 A25 1.89439 0.00497 0.00000 0.02649 0.02082 1.91521 A26 1.63590 -0.00158 0.00000 -0.05422 -0.05238 1.58352 A27 1.60108 -0.00331 0.00000 -0.01082 -0.00793 1.59314 A28 2.07743 -0.00032 0.00000 0.01253 0.01312 2.09054 A29 2.09459 -0.00019 0.00000 -0.00185 -0.00145 2.09314 A30 2.00600 0.00032 0.00000 0.00666 0.00558 2.01157 D1 -1.10187 0.00182 0.00000 0.04346 0.04602 -1.05585 D2 -3.02485 0.00166 0.00000 0.05186 0.05387 -2.97098 D3 0.50842 0.00245 0.00000 0.06960 0.07032 0.57874 D4 1.83713 0.00152 0.00000 0.05967 0.06054 1.89767 D5 -0.08584 0.00136 0.00000 0.06807 0.06839 -0.01745 D6 -2.83576 0.00216 0.00000 0.08580 0.08484 -2.75092 D7 0.02219 -0.00140 0.00000 -0.01098 -0.01090 0.01129 D8 2.89591 0.00026 0.00000 0.05772 0.05568 2.95159 D9 -2.92561 -0.00043 0.00000 -0.02092 -0.01975 -2.94536 D10 -0.05189 0.00123 0.00000 0.04778 0.04683 -0.00506 D11 -3.06919 -0.00077 0.00000 -0.16340 -0.16243 3.05156 D12 -1.04656 -0.00139 0.00000 -0.17044 -0.16982 -1.21638 D13 1.10682 -0.00258 0.00000 -0.18483 -0.18391 0.92291 D14 -0.91194 0.00032 0.00000 -0.16182 -0.16162 -1.07355 D15 1.11069 -0.00030 0.00000 -0.16886 -0.16900 0.94169 D16 -3.01911 -0.00149 0.00000 -0.18325 -0.18310 3.08097 D17 1.10468 -0.00036 0.00000 -0.16769 -0.16737 0.93731 D18 3.12731 -0.00098 0.00000 -0.17472 -0.17476 2.95255 D19 -1.00249 -0.00217 0.00000 -0.18911 -0.18885 -1.19135 D20 1.03151 -0.00175 0.00000 0.01576 0.01366 1.04516 D21 -1.84838 -0.00232 0.00000 -0.04292 -0.04483 -1.89321 D22 2.94949 -0.00106 0.00000 0.00422 0.00312 2.95261 D23 0.06961 -0.00163 0.00000 -0.05446 -0.05537 0.01424 D24 -0.66747 -0.00019 0.00000 0.05222 0.05179 -0.61568 D25 2.73583 -0.00076 0.00000 -0.00647 -0.00669 2.72913 D26 -0.76264 0.00026 0.00000 -0.13959 -0.13975 -0.90239 D27 -2.89765 -0.00014 0.00000 -0.13720 -0.13680 -3.03445 D28 1.37616 -0.00007 0.00000 -0.13948 -0.13947 1.23669 D29 -2.89712 -0.00057 0.00000 -0.15367 -0.15409 -3.05121 D30 1.25106 -0.00097 0.00000 -0.15128 -0.15114 1.09992 D31 -0.75832 -0.00091 0.00000 -0.15356 -0.15381 -0.91212 D32 1.37661 0.00003 0.00000 -0.14998 -0.15017 1.22644 D33 -0.75840 -0.00037 0.00000 -0.14759 -0.14722 -0.90561 D34 -2.76777 -0.00030 0.00000 -0.14988 -0.14988 -2.91766 D35 -0.18527 -0.00119 0.00000 0.17435 0.17559 -0.00968 D36 1.65331 0.00001 0.00000 0.13062 0.13048 1.78378 D37 -1.98876 -0.00030 0.00000 0.17096 0.17220 -1.81656 D38 -1.92865 -0.00119 0.00000 0.13734 0.13871 -1.78994 D39 -0.09007 0.00000 0.00000 0.09361 0.09360 0.00353 D40 2.55105 -0.00031 0.00000 0.13395 0.13533 2.68638 D41 1.67142 -0.00093 0.00000 0.12617 0.12614 1.79756 D42 -2.77318 0.00027 0.00000 0.08243 0.08103 -2.69216 D43 -0.13206 -0.00005 0.00000 0.12277 0.12275 -0.00931 Item Value Threshold Converged? Maximum Force 0.010098 0.000450 NO RMS Force 0.002108 0.000300 NO Maximum Displacement 0.346872 0.001800 NO RMS Displacement 0.086485 0.001200 NO Predicted change in Energy=-1.933739D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.139800 0.455036 0.091139 2 6 0 -1.793034 0.186826 0.245720 3 6 0 -2.747236 2.838837 0.242875 4 6 0 -3.612723 1.769921 0.096441 5 1 0 -3.830188 -0.347496 -0.213917 6 1 0 -4.655040 1.954640 -0.208823 7 6 0 -1.056319 1.223190 -1.452665 8 1 0 -0.024754 1.006701 -1.137789 9 1 0 -1.508961 0.484012 -2.129255 10 6 0 -1.519421 2.527658 -1.445566 11 1 0 -0.851881 3.342949 -1.127899 12 1 0 -2.333476 2.824672 -2.123000 13 1 0 -3.111206 3.861187 0.066569 14 1 0 -1.409899 -0.829618 0.081111 15 1 0 -1.856548 2.775952 0.886852 16 1 0 -1.156733 0.826192 0.877104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381886 0.000000 3 C 2.420668 2.818452 0.000000 4 C 1.397357 2.416556 1.383146 0.000000 5 H 1.101705 2.155635 3.396198 2.151061 0.000000 6 H 2.152845 3.394532 2.150709 1.101695 2.445451 7 C 2.704493 2.121629 2.888662 3.038724 3.419927 8 H 3.393834 2.390211 3.560177 3.870317 4.143516 9 H 2.755108 2.410295 3.564481 3.321611 3.122182 10 C 3.046777 2.900828 2.110733 2.708111 3.888845 11 H 3.880807 3.568432 2.392806 3.405242 4.829602 12 H 3.341818 3.586244 2.401825 2.770360 3.993419 13 H 3.406360 3.907762 1.099436 2.150769 4.278858 14 H 2.154761 1.098657 3.907966 3.407385 2.485414 15 H 2.768853 2.668081 1.100902 2.172786 3.855240 16 H 2.165191 1.101051 2.642477 2.744439 3.116927 6 7 8 9 10 6 H 0.000000 7 C 3.877235 0.000000 8 H 4.816754 1.100064 0.000000 9 H 3.968453 1.099565 1.859860 0.000000 10 C 3.419062 1.384250 2.154545 2.155001 0.000000 11 H 4.151640 2.154215 2.478364 3.099675 1.100555 12 H 3.132202 2.155278 3.099332 2.481644 1.099918 13 H 2.468641 3.672827 4.373186 4.335222 2.568780 14 H 4.285684 2.586795 2.603155 2.573160 3.689721 15 H 3.115544 2.919721 3.253443 3.804038 2.369700 16 H 3.832855 2.365484 2.318136 3.046202 2.901952 11 12 13 14 15 11 H 0.000000 12 H 1.858483 0.000000 13 H 2.607657 2.544296 0.000000 14 H 4.379886 4.366341 4.989821 0.000000 15 H 2.321651 3.047793 1.850612 3.721404 0.000000 16 H 3.232188 3.792001 3.699747 1.854564 2.071569 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 1.284859 0.642497 -0.291125 2 6 0 0.452614 1.391555 0.518745 3 6 0 0.314204 -1.423493 0.514571 4 6 0 1.219999 -0.753349 -0.287635 5 1 0 1.882064 1.136022 -1.074409 6 1 0 1.763711 -1.306560 -1.069982 7 6 0 -1.417026 0.756293 -0.257270 8 1 0 -1.936918 1.334635 0.520788 9 1 0 -1.233725 1.290934 -1.200458 10 6 0 -1.484852 -0.626270 -0.248989 11 1 0 -2.061730 -1.140547 0.534563 12 1 0 -1.364017 -1.187252 -1.187348 13 1 0 0.156261 -2.502208 0.372488 14 1 0 0.396461 2.481777 0.395017 15 1 0 0.041468 -1.049760 1.513532 16 1 0 0.137639 1.019562 1.506028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3825771 3.8639298 2.4646964 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 142.2667931366 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996919 0.001252 0.000010 -0.078430 Ang= 9.00 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) = 0.111732917440 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 -0.000603783 0.000876613 -0.000151897 2 6 0.000515097 0.000175010 -0.000792240 3 6 -0.000351131 0.000954094 -0.000369758 4 6 0.000772533 0.000058955 -0.001749635 5 1 0.000233889 -0.000358956 0.000781323 6 1 -0.000351089 -0.000155901 0.000818462 7 6 -0.000094557 -0.000057272 0.000481057 8 1 0.000066997 -0.000236101 -0.000142045 9 1 0.000134026 -0.000118492 0.000219911 10 6 -0.000212664 -0.000199111 0.000511400 11 1 -0.000277761 0.000013599 0.000107379 12 1 0.000004299 -0.000025765 0.000218819 13 1 0.000197681 0.000043214 -0.000077348 14 1 0.000093932 0.000254442 -0.000417160 15 1 -0.000310353 -0.000346629 0.000025328 16 1 0.000182883 -0.000877700 0.000536404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001749635 RMS 0.000479026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000769236 RMS 0.000272942 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09524 0.00113 0.00673 0.00915 0.01324 Eigenvalues --- 0.01636 0.01725 0.02118 0.02415 0.02538 Eigenvalues --- 0.03310 0.03456 0.03736 0.04108 0.04358 Eigenvalues --- 0.04394 0.04930 0.05289 0.05882 0.06360 Eigenvalues --- 0.07502 0.08027 0.08710 0.09122 0.10134 Eigenvalues --- 0.10728 0.12672 0.16061 0.31389 0.31782 Eigenvalues --- 0.31975 0.32452 0.34044 0.34503 0.36868 Eigenvalues --- 0.37341 0.37512 0.37520 0.43496 0.43706 Eigenvalues --- 0.59578 0.92985 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D24 D42 1 0.58450 0.58287 0.18249 0.17894 -0.16704 D3 D25 D6 R1 R7 1 -0.16136 0.14464 -0.13310 -0.11652 -0.11613 RFO step: Lambda0=7.865292765D-06 Lambda=-1.72386378D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01046375 RMS(Int)= 0.00009532 Iteration 2 RMS(Cart)= 0.00009479 RMS(Int)= 0.00002542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61139 0.00052 0.00000 -0.00087 -0.00088 2.61051 R2 2.64062 0.00021 0.00000 -0.00018 -0.00018 2.64044 R3 2.08192 -0.00010 0.00000 0.00031 0.00031 2.08223 R4 4.00930 -0.00077 0.00000 -0.00400 -0.00401 4.00529 R5 2.07616 -0.00014 0.00000 0.00085 0.00085 2.07701 R6 2.08069 -0.00010 0.00000 -0.00063 -0.00063 2.08005 R7 2.61377 0.00000 0.00000 -0.00200 -0.00199 2.61177 R8 3.98871 -0.00057 0.00000 0.01453 0.01454 4.00324 R9 2.07763 -0.00001 0.00000 -0.00141 -0.00141 2.07623 R10 2.08040 -0.00022 0.00000 -0.00005 -0.00005 2.08035 R11 2.08190 0.00008 0.00000 0.00019 0.00019 2.08210 R12 2.07882 0.00007 0.00000 0.00035 0.00035 2.07917 R13 2.07788 -0.00011 0.00000 0.00015 0.00015 2.07803 R14 2.61585 0.00028 0.00000 -0.00257 -0.00257 2.61328 R15 2.07975 -0.00013 0.00000 -0.00050 -0.00050 2.07925 R16 2.07854 -0.00014 0.00000 -0.00053 -0.00053 2.07801 A1 2.10837 0.00052 0.00000 0.00644 0.00643 2.11480 A2 2.09476 -0.00067 0.00000 -0.00652 -0.00652 2.08824 A3 2.06510 0.00015 0.00000 0.00125 0.00124 2.06634 A4 1.72547 -0.00029 0.00000 0.00716 0.00708 1.73255 A5 2.09748 0.00015 0.00000 -0.00522 -0.00520 2.09228 A6 2.11140 0.00010 0.00000 0.01151 0.01146 2.12286 A7 1.78328 -0.00001 0.00000 -0.01188 -0.01186 1.77142 A8 1.54551 0.00036 0.00000 0.00719 0.00710 1.55262 A9 2.00603 -0.00027 0.00000 -0.00696 -0.00694 1.99909 A10 1.73693 -0.00036 0.00000 -0.00288 -0.00292 1.73401 A11 2.08806 0.00030 0.00000 0.00750 0.00749 2.09555 A12 2.12238 -0.00032 0.00000 -0.01193 -0.01196 2.11042 A13 1.77357 0.00025 0.00000 0.00328 0.00328 1.77685 A14 1.55967 0.00000 0.00000 -0.00837 -0.00844 1.55123 A15 1.99847 0.00006 0.00000 0.00729 0.00730 2.00577 A16 2.11277 0.00007 0.00000 0.00322 0.00317 2.11594 A17 2.06794 -0.00022 0.00000 -0.00037 -0.00044 2.06750 A18 2.08492 0.00022 0.00000 0.00080 0.00073 2.08565 A19 1.57115 -0.00010 0.00000 0.00194 0.00196 1.57311 A20 1.59205 0.00004 0.00000 -0.00631 -0.00629 1.58576 A21 1.91776 -0.00006 0.00000 0.00085 0.00081 1.91857 A22 2.01513 -0.00017 0.00000 -0.00194 -0.00195 2.01318 A23 2.09175 0.00034 0.00000 0.00177 0.00177 2.09352 A24 2.09317 -0.00012 0.00000 0.00146 0.00146 2.09463 A25 1.91521 0.00059 0.00000 0.00422 0.00421 1.91941 A26 1.58352 -0.00023 0.00000 -0.00844 -0.00843 1.57509 A27 1.59314 -0.00045 0.00000 -0.00684 -0.00684 1.58630 A28 2.09054 0.00009 0.00000 0.00353 0.00352 2.09406 A29 2.09314 -0.00004 0.00000 0.00179 0.00179 2.09493 A30 2.01157 -0.00003 0.00000 -0.00081 -0.00086 2.01071 D1 -1.05585 0.00024 0.00000 0.01251 0.01251 -1.04334 D2 -2.97098 0.00039 0.00000 0.02409 0.02410 -2.94687 D3 0.57874 0.00051 0.00000 0.02763 0.02768 0.60642 D4 1.89767 0.00031 0.00000 0.01994 0.01992 1.91759 D5 -0.01745 0.00046 0.00000 0.03152 0.03151 0.01406 D6 -2.75092 0.00058 0.00000 0.03506 0.03509 -2.71583 D7 0.01129 -0.00026 0.00000 -0.01217 -0.01216 -0.00087 D8 2.95159 0.00015 0.00000 0.00859 0.00859 2.96018 D9 -2.94536 -0.00024 0.00000 -0.01865 -0.01865 -2.96401 D10 -0.00506 0.00017 0.00000 0.00211 0.00210 -0.00296 D11 3.05156 0.00002 0.00000 -0.01015 -0.01012 3.04144 D12 -1.21638 -0.00015 0.00000 -0.01211 -0.01209 -1.22847 D13 0.92291 -0.00029 0.00000 -0.01310 -0.01307 0.90984 D14 -1.07355 0.00007 0.00000 -0.01710 -0.01709 -1.09065 D15 0.94169 -0.00010 0.00000 -0.01906 -0.01906 0.92263 D16 3.08097 -0.00023 0.00000 -0.02004 -0.02004 3.06094 D17 0.93731 -0.00012 0.00000 -0.02348 -0.02350 0.91381 D18 2.95255 -0.00029 0.00000 -0.02545 -0.02547 2.92708 D19 -1.19135 -0.00043 0.00000 -0.02643 -0.02645 -1.21780 D20 1.04516 -0.00023 0.00000 -0.00228 -0.00226 1.04290 D21 -1.89321 -0.00059 0.00000 -0.02311 -0.02310 -1.91630 D22 2.95261 -0.00005 0.00000 0.00261 0.00261 2.95522 D23 0.01424 -0.00041 0.00000 -0.01822 -0.01822 -0.00398 D24 -0.61568 0.00007 0.00000 0.01223 0.01220 -0.60348 D25 2.72913 -0.00029 0.00000 -0.00861 -0.00864 2.72050 D26 -0.90239 0.00028 0.00000 0.00303 0.00301 -0.89938 D27 -3.03445 0.00014 0.00000 0.00182 0.00182 -3.03263 D28 1.23669 0.00019 0.00000 0.00305 0.00302 1.23971 D29 -3.05121 0.00001 0.00000 -0.00510 -0.00510 -3.05631 D30 1.09992 -0.00013 0.00000 -0.00631 -0.00629 1.09363 D31 -0.91212 -0.00009 0.00000 -0.00507 -0.00509 -0.91722 D32 1.22644 -0.00008 0.00000 -0.01098 -0.01097 1.21547 D33 -0.90561 -0.00022 0.00000 -0.01219 -0.01216 -0.91777 D34 -2.91766 -0.00017 0.00000 -0.01095 -0.01096 -2.92862 D35 -0.00968 -0.00021 0.00000 0.00394 0.00394 -0.00575 D36 1.78378 -0.00006 0.00000 -0.00208 -0.00208 1.78170 D37 -1.81656 -0.00001 0.00000 0.00880 0.00880 -1.80776 D38 -1.78994 -0.00020 0.00000 0.00007 0.00007 -1.78986 D39 0.00353 -0.00005 0.00000 -0.00595 -0.00595 -0.00242 D40 2.68638 -0.00001 0.00000 0.00492 0.00493 2.69131 D41 1.79756 -0.00026 0.00000 -0.00270 -0.00270 1.79486 D42 -2.69216 -0.00012 0.00000 -0.00872 -0.00873 -2.70088 D43 -0.00931 -0.00007 0.00000 0.00216 0.00215 -0.00715 Item Value Threshold Converged? Maximum Force 0.000769 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.046261 0.001800 NO RMS Displacement 0.010460 0.001200 NO Predicted change in Energy=-8.323466D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.139795 0.460246 0.094314 2 6 0 -1.793647 0.186696 0.240537 3 6 0 -2.755586 2.847027 0.238940 4 6 0 -3.614746 1.774306 0.093036 5 1 0 -3.831978 -0.347338 -0.193438 6 1 0 -4.662089 1.953758 -0.198215 7 6 0 -1.048767 1.224368 -1.450824 8 1 0 -0.017926 1.009328 -1.131954 9 1 0 -1.497682 0.480873 -2.125297 10 6 0 -1.514935 2.526314 -1.447965 11 1 0 -0.855569 3.345707 -1.124741 12 1 0 -2.330116 2.820467 -2.124837 13 1 0 -3.116519 3.869442 0.061403 14 1 0 -1.418354 -0.829852 0.056630 15 1 0 -1.864351 2.774658 0.881117 16 1 0 -1.145158 0.804661 0.880190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381421 0.000000 3 C 2.421829 2.828903 0.000000 4 C 1.397259 2.420467 1.382091 0.000000 5 H 1.101867 2.151353 3.398461 2.151890 0.000000 6 H 2.152564 3.397494 2.150299 1.101797 2.446252 7 C 2.709932 2.119507 2.898544 3.044697 3.434755 8 H 3.398719 2.390322 3.570893 3.875939 4.155520 9 H 2.761093 2.402354 3.573602 3.328052 3.141170 10 C 3.047529 2.898712 2.118425 2.710979 3.898769 11 H 3.876812 3.566977 2.391312 3.400785 4.833727 12 H 3.339290 3.580438 2.401910 2.768337 4.002609 13 H 3.409434 3.917230 1.098692 2.153793 4.284630 14 H 2.151541 1.099107 3.916742 3.406919 2.474052 15 H 2.757230 2.667000 1.100876 2.164638 3.843577 16 H 2.171359 1.100716 2.678794 2.767433 3.114287 6 7 8 9 10 6 H 0.000000 7 C 3.893216 0.000000 8 H 4.830328 1.100252 0.000000 9 H 3.987043 1.099647 1.858944 0.000000 10 C 3.434279 1.382890 2.154564 2.154740 0.000000 11 H 4.157591 2.154932 2.482008 3.101725 1.100292 12 H 3.146610 2.154920 3.100365 2.483274 1.099637 13 H 2.475082 3.682234 4.382423 4.345652 2.578228 14 H 4.281967 2.574652 2.599329 2.546586 3.679264 15 H 3.109046 2.916594 3.252404 3.799266 2.368204 16 H 3.853853 2.370458 2.315440 3.043364 2.919098 11 12 13 14 15 11 H 0.000000 12 H 1.857514 0.000000 13 H 2.606364 2.549201 0.000000 14 H 4.375803 4.349130 4.996714 0.000000 15 H 2.316723 3.042169 1.854294 3.724404 0.000000 16 H 3.249696 3.807596 3.734910 1.850546 2.097171 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 1.259097 0.691835 -0.286017 2 6 0 0.392255 1.411559 0.513300 3 6 0 0.375365 -1.417293 0.511389 4 6 0 1.250322 -0.705396 -0.287253 5 1 0 1.849332 1.212770 -1.056965 6 1 0 1.831275 -1.233413 -1.060330 7 6 0 -1.450637 0.699564 -0.254241 8 1 0 -1.992918 1.255218 0.525332 9 1 0 -1.288634 1.245404 -1.195005 10 6 0 -1.460308 -0.683285 -0.249704 11 1 0 -2.008229 -1.226726 0.534577 12 1 0 -1.312749 -1.237742 -1.187789 13 1 0 0.259606 -2.500848 0.371277 14 1 0 0.285831 2.495795 0.367902 15 1 0 0.086941 -1.044762 1.506356 16 1 0 0.092976 1.052398 1.509799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3754462 3.8603226 2.4548406 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 142.2052385454 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 0.000205 0.000336 -0.020455 Ang= 2.34 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) = 0.111664459540 A.U. after 13 cycles NFock= 12 Conv=0.24D-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 -0.000262167 0.000410391 0.000076766 2 6 0.000825972 -0.000716970 -0.000291422 3 6 0.000227029 -0.000789003 0.000382202 4 6 -0.000355405 0.000565682 -0.000367536 5 1 0.000008770 -0.000009572 0.000027504 6 1 -0.000167619 -0.000208311 0.000125572 7 6 0.000010278 -0.000036156 0.000194189 8 1 -0.000034187 -0.000078141 -0.000041800 9 1 0.000109901 0.000036675 -0.000047671 10 6 -0.000038013 0.000283311 -0.000090466 11 1 0.000017433 -0.000032859 0.000030340 12 1 -0.000107457 -0.000071234 0.000057467 13 1 0.000125772 -0.000011497 -0.000115169 14 1 -0.000021384 -0.000099645 0.000093944 15 1 0.000116702 0.000449594 -0.000017417 16 1 -0.000455625 0.000307735 -0.000016502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825972 RMS 0.000279769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000430904 RMS 0.000119043 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09144 0.00119 0.00665 0.01065 0.01422 Eigenvalues --- 0.01592 0.01663 0.02096 0.02436 0.03043 Eigenvalues --- 0.03291 0.03438 0.03736 0.04105 0.04354 Eigenvalues --- 0.04756 0.04886 0.05262 0.05888 0.06396 Eigenvalues --- 0.07551 0.08074 0.08769 0.09321 0.10217 Eigenvalues --- 0.10770 0.12783 0.16109 0.31389 0.31783 Eigenvalues --- 0.31978 0.32485 0.34048 0.34507 0.36894 Eigenvalues --- 0.37379 0.37515 0.37592 0.43508 0.43716 Eigenvalues --- 0.59628 0.92994 Eigenvectors required to have negative eigenvalues: R4 R8 D40 D24 D42 1 0.58185 0.57079 0.18799 0.18436 -0.16924 D3 D25 D6 A14 R7 1 -0.16639 0.15374 -0.14182 -0.12339 -0.11725 RFO step: Lambda0=6.689657833D-08 Lambda=-2.76665147D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00748986 RMS(Int)= 0.00003024 Iteration 2 RMS(Cart)= 0.00003673 RMS(Int)= 0.00000972 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61051 0.00043 0.00000 0.00173 0.00173 2.61224 R2 2.64044 0.00008 0.00000 0.00012 0.00013 2.64057 R3 2.08223 -0.00001 0.00000 0.00011 0.00011 2.08233 R4 4.00529 -0.00001 0.00000 0.00177 0.00176 4.00705 R5 2.07701 0.00007 0.00000 -0.00047 -0.00047 2.07654 R6 2.08005 -0.00011 0.00000 0.00005 0.00005 2.08011 R7 2.61177 0.00004 0.00000 -0.00030 -0.00029 2.61148 R8 4.00324 -0.00008 0.00000 -0.00116 -0.00116 4.00208 R9 2.07623 -0.00003 0.00000 0.00052 0.00052 2.07675 R10 2.08035 0.00005 0.00000 -0.00021 -0.00021 2.08014 R11 2.08210 0.00009 0.00000 0.00017 0.00017 2.08227 R12 2.07917 -0.00003 0.00000 -0.00003 -0.00003 2.07914 R13 2.07803 -0.00004 0.00000 -0.00018 -0.00018 2.07785 R14 2.61328 0.00015 0.00000 -0.00025 -0.00026 2.61303 R15 2.07925 -0.00001 0.00000 -0.00013 -0.00013 2.07912 R16 2.07801 0.00003 0.00000 -0.00004 -0.00004 2.07797 A1 2.11480 0.00012 0.00000 0.00130 0.00129 2.11609 A2 2.08824 -0.00007 0.00000 -0.00092 -0.00092 2.08732 A3 2.06634 -0.00004 0.00000 -0.00011 -0.00011 2.06623 A4 1.73255 0.00000 0.00000 0.00288 0.00285 1.73540 A5 2.09228 0.00011 0.00000 0.00159 0.00159 2.09387 A6 2.12286 -0.00034 0.00000 -0.00827 -0.00827 2.11459 A7 1.77142 0.00010 0.00000 0.00247 0.00248 1.77390 A8 1.55262 -0.00001 0.00000 -0.00290 -0.00289 1.54973 A9 1.99909 0.00018 0.00000 0.00549 0.00548 2.00457 A10 1.73401 0.00011 0.00000 0.00055 0.00053 1.73455 A11 2.09555 -0.00012 0.00000 -0.00255 -0.00255 2.09300 A12 2.11042 0.00032 0.00000 0.00895 0.00895 2.11937 A13 1.77685 -0.00012 0.00000 -0.00504 -0.00504 1.77181 A14 1.55123 -0.00009 0.00000 0.00123 0.00121 1.55244 A15 2.00577 -0.00016 0.00000 -0.00489 -0.00490 2.00087 A16 2.11594 -0.00020 0.00000 -0.00106 -0.00107 2.11487 A17 2.06750 -0.00014 0.00000 -0.00129 -0.00129 2.06621 A18 2.08565 0.00034 0.00000 0.00289 0.00289 2.08853 A19 1.57311 0.00002 0.00000 0.00084 0.00086 1.57396 A20 1.58576 0.00003 0.00000 -0.00281 -0.00279 1.58297 A21 1.91857 -0.00003 0.00000 0.00219 0.00214 1.92071 A22 2.01318 -0.00005 0.00000 -0.00141 -0.00142 2.01176 A23 2.09352 0.00002 0.00000 -0.00038 -0.00037 2.09314 A24 2.09463 0.00002 0.00000 0.00152 0.00152 2.09615 A25 1.91941 0.00004 0.00000 -0.00174 -0.00179 1.91762 A26 1.57509 -0.00004 0.00000 -0.00182 -0.00181 1.57328 A27 1.58630 -0.00003 0.00000 0.00200 0.00202 1.58832 A28 2.09406 -0.00003 0.00000 -0.00075 -0.00075 2.09332 A29 2.09493 0.00000 0.00000 -0.00074 -0.00074 2.09420 A30 2.01071 0.00004 0.00000 0.00238 0.00238 2.01309 D1 -1.04334 0.00006 0.00000 0.00412 0.00414 -1.03921 D2 -2.94687 -0.00010 0.00000 -0.00138 -0.00137 -2.94824 D3 0.60642 -0.00002 0.00000 0.00072 0.00072 0.60714 D4 1.91759 0.00010 0.00000 0.00585 0.00585 1.92345 D5 0.01406 -0.00007 0.00000 0.00035 0.00035 0.01441 D6 -2.71583 0.00001 0.00000 0.00245 0.00244 -2.71339 D7 -0.00087 -0.00002 0.00000 0.00173 0.00173 0.00086 D8 2.96018 0.00006 0.00000 0.00541 0.00540 2.96558 D9 -2.96401 -0.00005 0.00000 0.00012 0.00012 -2.96389 D10 -0.00296 0.00003 0.00000 0.00379 0.00379 0.00083 D11 3.04144 -0.00012 0.00000 -0.01506 -0.01506 3.02638 D12 -1.22847 -0.00017 0.00000 -0.01648 -0.01649 -1.24496 D13 0.90984 -0.00015 0.00000 -0.01551 -0.01552 0.89432 D14 -1.09065 0.00003 0.00000 -0.01153 -0.01152 -1.10217 D15 0.92263 -0.00001 0.00000 -0.01295 -0.01295 0.90967 D16 3.06094 0.00001 0.00000 -0.01198 -0.01198 3.04895 D17 0.91381 0.00023 0.00000 -0.00636 -0.00635 0.90745 D18 2.92708 0.00018 0.00000 -0.00778 -0.00778 2.91930 D19 -1.21780 0.00020 0.00000 -0.00681 -0.00681 -1.22461 D20 1.04290 0.00001 0.00000 0.00082 0.00081 1.04371 D21 -1.91630 -0.00002 0.00000 -0.00247 -0.00248 -1.91878 D22 2.95522 -0.00011 0.00000 -0.00591 -0.00592 2.94931 D23 -0.00398 -0.00014 0.00000 -0.00920 -0.00920 -0.01318 D24 -0.60348 -0.00002 0.00000 -0.00286 -0.00286 -0.60635 D25 2.72050 -0.00005 0.00000 -0.00615 -0.00615 2.71435 D26 -0.89938 -0.00018 0.00000 -0.01306 -0.01305 -0.91243 D27 -3.03263 -0.00014 0.00000 -0.01105 -0.01104 -3.04367 D28 1.23971 -0.00018 0.00000 -0.01342 -0.01342 1.22630 D29 -3.05631 -0.00005 0.00000 -0.00882 -0.00882 -3.06513 D30 1.09363 -0.00001 0.00000 -0.00681 -0.00681 1.08681 D31 -0.91722 -0.00005 0.00000 -0.00918 -0.00918 -0.92640 D32 1.21547 0.00014 0.00000 -0.00369 -0.00369 1.21178 D33 -0.91777 0.00018 0.00000 -0.00168 -0.00168 -0.91946 D34 -2.92862 0.00014 0.00000 -0.00405 -0.00405 -2.93267 D35 -0.00575 0.00004 0.00000 0.01576 0.01576 0.01001 D36 1.78170 0.00000 0.00000 0.01192 0.01192 1.79362 D37 -1.80776 0.00005 0.00000 0.01480 0.01480 -1.79296 D38 -1.78986 0.00003 0.00000 0.01343 0.01343 -1.77643 D39 -0.00242 -0.00002 0.00000 0.00959 0.00960 0.00717 D40 2.69131 0.00004 0.00000 0.01247 0.01248 2.70379 D41 1.79486 0.00007 0.00000 0.01447 0.01446 1.80932 D42 -2.70088 0.00002 0.00000 0.01064 0.01063 -2.69026 D43 -0.00715 0.00008 0.00000 0.01351 0.01351 0.00635 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.032062 0.001800 NO RMS Displacement 0.007489 0.001200 NO Predicted change in Energy=-1.385534D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.142570 0.460691 0.092782 2 6 0 -1.796274 0.181798 0.236178 3 6 0 -2.751482 2.845325 0.240907 4 6 0 -3.614574 1.775884 0.095586 5 1 0 -3.837586 -0.344713 -0.194472 6 1 0 -4.663696 1.956526 -0.188793 7 6 0 -1.043550 1.227230 -1.448087 8 1 0 -0.013744 1.019820 -1.120980 9 1 0 -1.480715 0.478925 -2.124798 10 6 0 -1.518154 2.525981 -1.450850 11 1 0 -0.863132 3.350624 -1.132409 12 1 0 -2.338022 2.810107 -2.126306 13 1 0 -3.110777 3.868126 0.060591 14 1 0 -1.423542 -0.835121 0.050607 15 1 0 -1.857594 2.778843 0.879830 16 1 0 -1.151804 0.800613 0.879112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382338 0.000000 3 C 2.421027 2.829632 0.000000 4 C 1.397329 2.422208 1.381937 0.000000 5 H 1.101924 2.151657 3.397869 2.151929 0.000000 6 H 2.151890 3.398877 2.152015 1.101889 2.445034 7 C 2.714360 2.120441 2.896198 3.048625 3.442265 8 H 3.402264 2.391980 3.561238 3.875260 4.164388 9 H 2.771238 2.400431 3.579281 3.341491 3.155848 10 C 3.047450 2.901484 2.117810 2.710920 3.898607 11 H 3.879258 3.575645 2.388973 3.399737 4.835557 12 H 3.330377 3.575308 2.403308 2.763333 3.991687 13 H 3.407736 3.917622 1.098967 2.152328 4.282677 14 H 2.153129 1.098859 3.917310 3.408811 2.475514 15 H 2.764858 2.676321 1.100763 2.169781 3.851116 16 H 2.167259 1.100744 2.673410 2.762301 3.110913 6 7 8 9 10 6 H 0.000000 7 C 3.901685 0.000000 8 H 4.834091 1.100236 0.000000 9 H 4.007840 1.099550 1.858015 0.000000 10 C 3.436786 1.382755 2.154202 2.155468 0.000000 11 H 4.156706 2.154299 2.480773 3.100467 1.100225 12 H 3.145046 2.154330 3.101303 2.483825 1.099615 13 H 2.475473 3.677481 4.370420 4.349679 2.573374 14 H 4.283597 2.577551 2.607863 2.542119 3.682435 15 H 3.113257 2.913653 3.239936 3.802558 2.368804 16 H 3.848369 2.368454 2.311622 3.038937 2.922299 11 12 13 14 15 11 H 0.000000 12 H 1.858841 0.000000 13 H 2.596722 2.549328 0.000000 14 H 4.385663 4.343145 4.996738 0.000000 15 H 2.316246 3.044445 1.851528 3.733196 0.000000 16 H 3.260690 3.804960 3.730575 1.853615 2.100365 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 1.262402 0.687088 -0.286903 2 6 0 0.396742 1.413375 0.509337 3 6 0 0.369711 -1.416125 0.513703 4 6 0 1.249587 -0.710180 -0.284552 5 1 0 1.856437 1.204235 -1.057563 6 1 0 1.834638 -1.240697 -1.052944 7 6 0 -1.451645 0.702681 -0.248720 8 1 0 -1.989565 1.251383 0.538736 9 1 0 -1.296378 1.257713 -1.185118 10 6 0 -1.461010 -0.680025 -0.255542 11 1 0 -2.011924 -1.229236 0.522504 12 1 0 -1.307050 -1.226058 -1.197506 13 1 0 0.248111 -2.498981 0.371001 14 1 0 0.294491 2.497534 0.362250 15 1 0 0.076016 -1.048503 1.508829 16 1 0 0.100501 1.051718 1.505873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764886 3.8567393 2.4524606 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 142.1875455381 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000063 0.000257 0.001353 Ang= -0.16 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) = 0.111659422071 A.U. after 12 cycles NFock= 11 Conv=0.35D-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 0.000359519 -0.000271205 -0.000065153 2 6 -0.000554505 0.000449697 -0.000057686 3 6 -0.000020476 0.000402629 -0.000227731 4 6 0.000257112 -0.000221206 0.000140113 5 1 0.000004087 0.000040078 -0.000027359 6 1 0.000057152 0.000037194 -0.000007268 7 6 0.000138949 -0.000410133 0.000131843 8 1 0.000051250 -0.000041816 -0.000076548 9 1 -0.000093346 0.000046216 -0.000028455 10 6 -0.000169468 0.000049967 0.000157325 11 1 -0.000052832 0.000085222 -0.000020199 12 1 0.000042206 0.000082611 -0.000034241 13 1 -0.000061799 0.000066316 0.000064625 14 1 0.000056800 0.000058082 0.000078119 15 1 -0.000091327 -0.000309349 -0.000001883 16 1 0.000076680 -0.000064301 -0.000025503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554505 RMS 0.000177894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000471965 RMS 0.000084169 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08966 -0.00087 0.00771 0.01058 0.01461 Eigenvalues --- 0.01606 0.01737 0.02110 0.02442 0.03047 Eigenvalues --- 0.03289 0.03437 0.03733 0.04078 0.04361 Eigenvalues --- 0.04886 0.04923 0.05266 0.05887 0.06421 Eigenvalues --- 0.07548 0.08082 0.08786 0.09367 0.10196 Eigenvalues --- 0.10755 0.12816 0.16124 0.31389 0.31783 Eigenvalues --- 0.31977 0.32492 0.34053 0.34508 0.36921 Eigenvalues --- 0.37403 0.37524 0.37635 0.43515 0.43732 Eigenvalues --- 0.59658 0.92972 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D40 D42 1 0.58300 0.56240 0.18970 0.18489 -0.17439 D3 D25 D6 A14 R7 1 -0.16914 0.15978 -0.14557 -0.12850 -0.11665 RFO step: Lambda0=1.476259641D-07 Lambda=-8.74239067D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08054081 RMS(Int)= 0.00358802 Iteration 2 RMS(Cart)= 0.00444360 RMS(Int)= 0.00116953 Iteration 3 RMS(Cart)= 0.00000563 RMS(Int)= 0.00116952 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61224 -0.00047 0.00000 -0.01747 -0.01740 2.59484 R2 2.64057 -0.00007 0.00000 0.00718 0.00774 2.64831 R3 2.08233 -0.00002 0.00000 -0.00054 -0.00054 2.08179 R4 4.00705 -0.00013 0.00000 -0.02132 -0.02112 3.98593 R5 2.07654 -0.00005 0.00000 0.00142 0.00142 2.07796 R6 2.08011 -0.00001 0.00000 -0.00051 -0.00051 2.07960 R7 2.61148 -0.00006 0.00000 -0.00341 -0.00292 2.60857 R8 4.00208 -0.00009 0.00000 0.02563 0.02501 4.02709 R9 2.07675 0.00007 0.00000 -0.00241 -0.00241 2.07434 R10 2.08014 -0.00006 0.00000 0.00027 0.00027 2.08041 R11 2.08227 -0.00005 0.00000 -0.00129 -0.00129 2.08098 R12 2.07914 0.00003 0.00000 -0.00025 -0.00025 2.07889 R13 2.07785 0.00002 0.00000 0.00146 0.00146 2.07931 R14 2.61303 0.00027 0.00000 0.00044 -0.00006 2.61297 R15 2.07912 0.00003 0.00000 -0.00072 -0.00072 2.07840 R16 2.07797 0.00001 0.00000 -0.00056 -0.00056 2.07741 A1 2.11609 -0.00004 0.00000 -0.01036 -0.01097 2.10512 A2 2.08732 0.00004 0.00000 0.02181 0.02199 2.10931 A3 2.06623 0.00000 0.00000 -0.00816 -0.00806 2.05817 A4 1.73540 0.00006 0.00000 0.02593 0.02376 1.75916 A5 2.09387 -0.00004 0.00000 -0.00134 -0.00088 2.09299 A6 2.11459 0.00010 0.00000 0.01001 0.00983 2.12442 A7 1.77390 -0.00006 0.00000 -0.01492 -0.01351 1.76039 A8 1.54973 0.00001 0.00000 0.00214 0.00207 1.55180 A9 2.00457 -0.00006 0.00000 -0.01440 -0.01452 1.99005 A10 1.73455 -0.00008 0.00000 -0.04446 -0.04744 1.68710 A11 2.09300 0.00009 0.00000 0.02608 0.02655 2.11955 A12 2.11937 -0.00021 0.00000 -0.03974 -0.04017 2.07921 A13 1.77181 0.00007 0.00000 0.02406 0.02650 1.79832 A14 1.55244 0.00006 0.00000 -0.00504 -0.00665 1.54580 A15 2.00087 0.00010 0.00000 0.02336 0.02328 2.02416 A16 2.11487 0.00010 0.00000 -0.00725 -0.00750 2.10737 A17 2.06621 0.00000 0.00000 0.00023 0.00003 2.06624 A18 2.08853 -0.00010 0.00000 0.01074 0.01082 2.09936 A19 1.57396 0.00006 0.00000 0.04379 0.04539 1.61935 A20 1.58297 0.00006 0.00000 -0.01174 -0.00956 1.57342 A21 1.92071 -0.00010 0.00000 -0.00984 -0.01468 1.90603 A22 2.01176 0.00001 0.00000 0.00590 0.00563 2.01740 A23 2.09314 0.00001 0.00000 -0.00578 -0.00535 2.08779 A24 2.09615 -0.00003 0.00000 -0.00842 -0.00836 2.08779 A25 1.91762 0.00000 0.00000 -0.00326 -0.00879 1.90883 A26 1.57328 -0.00002 0.00000 -0.04152 -0.03874 1.53454 A27 1.58832 0.00001 0.00000 0.02445 0.02637 1.61469 A28 2.09332 0.00004 0.00000 0.01195 0.01162 2.10494 A29 2.09420 0.00002 0.00000 0.00017 0.00078 2.09498 A30 2.01309 -0.00006 0.00000 -0.00401 -0.00401 2.00908 D1 -1.03921 -0.00010 0.00000 -0.01432 -0.01287 -1.05208 D2 -2.94824 -0.00005 0.00000 -0.01305 -0.01206 -2.96030 D3 0.60714 -0.00003 0.00000 0.00640 0.00681 0.61395 D4 1.92345 -0.00007 0.00000 0.00647 0.00710 1.93055 D5 0.01441 -0.00003 0.00000 0.00774 0.00792 0.02233 D6 -2.71339 0.00000 0.00000 0.02719 0.02679 -2.68661 D7 0.00086 0.00001 0.00000 0.01753 0.01712 0.01798 D8 2.96558 0.00002 0.00000 0.04268 0.04129 3.00687 D9 -2.96389 -0.00002 0.00000 -0.00601 -0.00530 -2.96919 D10 0.00083 -0.00001 0.00000 0.01914 0.01886 0.01969 D11 3.02638 0.00009 0.00000 -0.11107 -0.11111 2.91527 D12 -1.24496 0.00011 0.00000 -0.10463 -0.10485 -1.34981 D13 0.89432 0.00008 0.00000 -0.12144 -0.12142 0.77290 D14 -1.10217 0.00005 0.00000 -0.10826 -0.10826 -1.21043 D15 0.90967 0.00006 0.00000 -0.10182 -0.10200 0.80768 D16 3.04895 0.00003 0.00000 -0.11863 -0.11856 2.93039 D17 0.90745 -0.00002 0.00000 -0.12363 -0.12361 0.78385 D18 2.91930 0.00000 0.00000 -0.11718 -0.11734 2.80195 D19 -1.22461 -0.00003 0.00000 -0.13400 -0.13391 -1.35852 D20 1.04371 0.00001 0.00000 0.02458 0.02287 1.06658 D21 -1.91878 -0.00001 0.00000 0.00019 -0.00064 -1.91942 D22 2.94931 0.00008 0.00000 0.03391 0.03244 2.98175 D23 -0.01318 0.00005 0.00000 0.00953 0.00894 -0.00424 D24 -0.60635 0.00004 0.00000 0.06694 0.06583 -0.54052 D25 2.71435 0.00001 0.00000 0.04256 0.04232 2.75667 D26 -0.91243 0.00009 0.00000 -0.15839 -0.15873 -1.07117 D27 -3.04367 0.00006 0.00000 -0.15286 -0.15364 3.08587 D28 1.22630 0.00012 0.00000 -0.14827 -0.14851 1.07778 D29 -3.06513 0.00000 0.00000 -0.17869 -0.17862 3.03944 D30 1.08681 -0.00003 0.00000 -0.17315 -0.17353 0.91328 D31 -0.92640 0.00003 0.00000 -0.16856 -0.16840 -1.09480 D32 1.21178 -0.00012 0.00000 -0.20329 -0.20312 1.00866 D33 -0.91946 -0.00015 0.00000 -0.19776 -0.19803 -1.11749 D34 -2.93267 -0.00009 0.00000 -0.19317 -0.19290 -3.12557 D35 0.01001 0.00001 0.00000 0.17022 0.16937 0.17938 D36 1.79362 0.00000 0.00000 0.12183 0.12059 1.91420 D37 -1.79296 -0.00001 0.00000 0.14151 0.14168 -1.65128 D38 -1.77643 -0.00001 0.00000 0.12464 0.12488 -1.65155 D39 0.00717 -0.00002 0.00000 0.07625 0.07610 0.08328 D40 2.70379 -0.00003 0.00000 0.09592 0.09719 2.80098 D41 1.80932 0.00000 0.00000 0.14441 0.14352 1.95284 D42 -2.69026 -0.00001 0.00000 0.09602 0.09473 -2.59552 D43 0.00635 -0.00003 0.00000 0.11569 0.11582 0.12218 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.282682 0.001800 NO RMS Displacement 0.081021 0.001200 NO Predicted change in Energy=-2.657054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.157591 0.479366 0.059009 2 6 0 -1.825107 0.187859 0.217113 3 6 0 -2.718423 2.847776 0.271300 4 6 0 -3.607209 1.806187 0.096265 5 1 0 -3.874014 -0.299746 -0.246481 6 1 0 -4.658067 2.010312 -0.161974 7 6 0 -0.995193 1.236186 -1.414219 8 1 0 0.030150 1.129621 -1.030112 9 1 0 -1.331126 0.442843 -2.098668 10 6 0 -1.570254 2.491474 -1.488278 11 1 0 -0.986513 3.390251 -1.241090 12 1 0 -2.434707 2.662760 -2.145454 13 1 0 -3.031625 3.893398 0.155065 14 1 0 -1.458821 -0.829571 0.017586 15 1 0 -1.807367 2.680616 0.866305 16 1 0 -1.181350 0.771329 0.892530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373130 0.000000 3 C 2.418119 2.806440 0.000000 4 C 1.401427 2.410286 1.380394 0.000000 5 H 1.101636 2.156548 3.392696 2.150259 0.000000 6 H 2.155007 3.389794 2.156686 1.101207 2.440953 7 C 2.723811 2.109264 2.899607 3.070683 3.465589 8 H 3.430847 2.425792 3.492905 3.867409 4.230799 9 H 2.827168 2.381570 3.650349 3.443399 3.232385 10 C 2.993713 2.877491 2.131046 2.670128 3.826262 11 H 3.857083 3.617307 2.362438 3.341531 4.789884 12 H 3.185817 3.475409 2.440374 2.670915 3.801861 13 H 3.417705 3.897506 1.097694 2.165919 4.295733 14 H 2.144960 1.099610 3.895363 3.401321 2.486685 15 H 2.705611 2.575966 1.100907 2.144066 3.793663 16 H 2.164608 1.100476 2.657095 2.754952 3.113678 6 7 8 9 10 6 H 0.000000 7 C 3.947662 0.000000 8 H 4.848573 1.100101 0.000000 9 H 4.156474 1.100325 1.861867 0.000000 10 C 3.394877 1.382725 2.150780 2.150965 0.000000 11 H 4.068050 2.161029 2.487683 3.088918 1.099843 12 H 3.050117 2.154534 3.109666 2.479538 1.099317 13 H 2.508354 3.697362 4.291571 4.458402 2.607983 14 H 4.281630 2.555850 2.674535 2.472624 3.648203 15 H 3.103733 2.819006 3.062425 3.745063 2.374038 16 H 3.838570 2.360474 2.300577 3.012905 2.962835 11 12 13 14 15 11 H 0.000000 12 H 1.855905 0.000000 13 H 2.526834 2.676411 0.000000 14 H 4.428797 4.222259 4.979865 0.000000 15 H 2.370337 3.076454 1.864273 3.628115 0.000000 16 H 3.383645 3.791802 3.703335 1.845372 2.009468 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 1.120823 0.870227 -0.313394 2 6 0 0.167827 1.447112 0.489407 3 6 0 0.594310 -1.326059 0.550557 4 6 0 1.342674 -0.513043 -0.276754 5 1 0 1.622386 1.452440 -1.102739 6 1 0 2.020904 -0.954461 -1.023622 7 6 0 -1.568744 0.458846 -0.186348 8 1 0 -2.166220 0.810792 0.667689 9 1 0 -1.590844 1.101869 -1.078955 10 6 0 -1.300215 -0.890683 -0.322701 11 1 0 -1.742458 -1.622299 0.369263 12 1 0 -0.997552 -1.295576 -1.298895 13 1 0 0.652395 -2.420149 0.483290 14 1 0 -0.117682 2.497541 0.333761 15 1 0 0.217755 -0.920797 1.502379 16 1 0 -0.038740 1.072234 1.503233 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4030642 3.8685219 2.4808056 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 142.4254945944 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996604 -0.001046 -0.000713 -0.082337 Ang= -9.45 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) = 0.112706387636 A.U. after 14 cycles NFock= 13 Conv=0.21D-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 -0.009833589 0.004993713 0.000365982 2 6 0.009200903 -0.007330607 0.001393923 3 6 -0.000703214 -0.003735120 0.000112279 4 6 -0.002830400 0.000077541 0.001228166 5 1 0.001129451 -0.000583111 -0.000575457 6 1 0.000168963 0.000439232 -0.000616860 7 6 -0.001231626 0.002958239 -0.002748784 8 1 -0.000241952 -0.000750662 0.000002525 9 1 -0.000103369 -0.000591819 0.001138349 10 6 0.002352891 0.001208922 -0.000722011 11 1 0.000488319 -0.000192554 0.000464703 12 1 0.000243797 0.000082660 -0.000364043 13 1 -0.000110146 -0.000935586 -0.000405657 14 1 0.000076952 -0.000515133 0.000024567 15 1 0.001033824 0.004244785 0.000619621 16 1 0.000359197 0.000629500 0.000082697 ------------------------------------------------------------------- Cartesian Forces: Max 0.009833589 RMS 0.002654711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009944157 RMS 0.001346509 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09093 0.00075 0.00864 0.01104 0.01485 Eigenvalues --- 0.01498 0.01817 0.02134 0.02533 0.03027 Eigenvalues --- 0.03390 0.03491 0.03740 0.04058 0.04383 Eigenvalues --- 0.04890 0.05071 0.05276 0.05913 0.06447 Eigenvalues --- 0.07616 0.08057 0.08799 0.09432 0.10376 Eigenvalues --- 0.10739 0.12788 0.16130 0.31393 0.31783 Eigenvalues --- 0.31984 0.32518 0.34053 0.34514 0.36937 Eigenvalues --- 0.37461 0.37542 0.38021 0.43529 0.43890 Eigenvalues --- 0.59680 0.92947 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D40 D42 1 -0.58955 -0.55739 -0.18862 -0.18437 0.17915 D3 D25 D6 A14 R1 1 0.16755 -0.15263 0.13701 0.13083 0.11406 RFO step: Lambda0=1.728496345D-05 Lambda=-1.68701625D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04087600 RMS(Int)= 0.00107057 Iteration 2 RMS(Cart)= 0.00116061 RMS(Int)= 0.00037353 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00037353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59484 0.00994 0.00000 0.02084 0.02067 2.61551 R2 2.64831 0.00058 0.00000 -0.01029 -0.01029 2.63802 R3 2.08179 -0.00016 0.00000 0.00034 0.00034 2.08213 R4 3.98593 0.00207 0.00000 0.03484 0.03510 4.02103 R5 2.07796 0.00050 0.00000 -0.00117 -0.00117 2.07680 R6 2.07960 0.00059 0.00000 -0.00014 -0.00014 2.07946 R7 2.60857 0.00130 0.00000 0.00374 0.00390 2.61247 R8 4.02709 0.00169 0.00000 -0.03553 -0.03580 3.99130 R9 2.07434 -0.00082 0.00000 0.00261 0.00261 2.07695 R10 2.08041 0.00055 0.00000 0.00070 0.00070 2.08112 R11 2.08098 0.00006 0.00000 0.00033 0.00033 2.08131 R12 2.07889 -0.00015 0.00000 -0.00098 -0.00098 2.07791 R13 2.07931 -0.00025 0.00000 -0.00143 -0.00143 2.07788 R14 2.61297 0.00020 0.00000 0.00098 0.00101 2.61398 R15 2.07840 0.00021 0.00000 0.00126 0.00126 2.07966 R16 2.07741 0.00004 0.00000 0.00156 0.00156 2.07897 A1 2.10512 0.00092 0.00000 0.01324 0.01299 2.11812 A2 2.10931 -0.00173 0.00000 -0.02518 -0.02516 2.08415 A3 2.05817 0.00070 0.00000 0.00976 0.00983 2.06800 A4 1.75916 -0.00191 0.00000 -0.01023 -0.01097 1.74819 A5 2.09299 0.00077 0.00000 -0.00364 -0.00352 2.08947 A6 2.12442 -0.00050 0.00000 -0.00467 -0.00472 2.11971 A7 1.76039 0.00130 0.00000 0.00676 0.00704 1.76743 A8 1.55180 0.00001 0.00000 -0.00544 -0.00525 1.54655 A9 1.99005 -0.00001 0.00000 0.01250 0.01246 2.00251 A10 1.68710 0.00084 0.00000 0.04075 0.03986 1.72696 A11 2.11955 -0.00096 0.00000 -0.02417 -0.02403 2.09552 A12 2.07921 0.00217 0.00000 0.04222 0.04168 2.12089 A13 1.79832 -0.00036 0.00000 -0.02300 -0.02210 1.77622 A14 1.54580 -0.00014 0.00000 0.01260 0.01095 1.55675 A15 2.02416 -0.00127 0.00000 -0.02775 -0.02764 1.99652 A16 2.10737 -0.00017 0.00000 0.00726 0.00731 2.11468 A17 2.06624 0.00043 0.00000 0.00580 0.00555 2.07179 A18 2.09936 -0.00038 0.00000 -0.01587 -0.01590 2.08346 A19 1.61935 -0.00149 0.00000 -0.02776 -0.02757 1.59178 A20 1.57342 -0.00082 0.00000 -0.01635 -0.01602 1.55740 A21 1.90603 0.00174 0.00000 0.02088 0.02015 1.92618 A22 2.01740 -0.00034 0.00000 -0.00343 -0.00388 2.01352 A23 2.08779 0.00070 0.00000 0.00522 0.00539 2.09318 A24 2.08779 -0.00020 0.00000 0.00740 0.00748 2.09527 A25 1.90883 0.00014 0.00000 0.00067 -0.00058 1.90825 A26 1.53454 0.00044 0.00000 0.02217 0.02281 1.55736 A27 1.61469 -0.00033 0.00000 -0.00222 -0.00183 1.61286 A28 2.10494 0.00044 0.00000 -0.00402 -0.00426 2.10068 A29 2.09498 -0.00071 0.00000 -0.00548 -0.00523 2.08975 A30 2.00908 0.00020 0.00000 0.00161 0.00148 2.01056 D1 -1.05208 0.00131 0.00000 0.02909 0.02924 -1.02284 D2 -2.96030 0.00070 0.00000 0.02921 0.02943 -2.93086 D3 0.61395 -0.00002 0.00000 0.01484 0.01486 0.62881 D4 1.93055 0.00057 0.00000 0.01366 0.01359 1.94414 D5 0.02233 -0.00004 0.00000 0.01379 0.01378 0.03612 D6 -2.68661 -0.00076 0.00000 -0.00058 -0.00078 -2.68739 D7 0.01798 0.00002 0.00000 -0.00203 -0.00249 0.01549 D8 3.00687 -0.00090 0.00000 -0.02434 -0.02515 2.98172 D9 -2.96919 0.00095 0.00000 0.01610 0.01614 -2.95306 D10 0.01969 0.00004 0.00000 -0.00621 -0.00652 0.01317 D11 2.91527 -0.00045 0.00000 0.02941 0.02926 2.94453 D12 -1.34981 -0.00087 0.00000 0.02434 0.02451 -1.32530 D13 0.77290 -0.00104 0.00000 0.03017 0.03026 0.80316 D14 -1.21043 0.00017 0.00000 0.02423 0.02402 -1.18641 D15 0.80768 -0.00026 0.00000 0.01917 0.01927 0.82695 D16 2.93039 -0.00043 0.00000 0.02500 0.02503 2.95541 D17 0.78385 0.00024 0.00000 0.03633 0.03613 0.81998 D18 2.80195 -0.00018 0.00000 0.03127 0.03138 2.83333 D19 -1.35852 -0.00035 0.00000 0.03710 0.03713 -1.32139 D20 1.06658 -0.00048 0.00000 -0.01515 -0.01545 1.05112 D21 -1.91942 0.00038 0.00000 0.00565 0.00546 -1.91395 D22 2.98175 -0.00067 0.00000 -0.02337 -0.02381 2.95794 D23 -0.00424 0.00019 0.00000 -0.00257 -0.00290 -0.00714 D24 -0.54052 -0.00109 0.00000 -0.05837 -0.05911 -0.59963 D25 2.75667 -0.00023 0.00000 -0.03757 -0.03819 2.71848 D26 -1.07117 0.00013 0.00000 0.07586 0.07536 -0.99581 D27 3.08587 -0.00054 0.00000 0.07139 0.07096 -3.12636 D28 1.07778 -0.00076 0.00000 0.06904 0.06865 1.14644 D29 3.03944 0.00096 0.00000 0.09391 0.09377 3.13320 D30 0.91328 0.00029 0.00000 0.08945 0.08937 1.00266 D31 -1.09480 0.00007 0.00000 0.08709 0.08706 -1.00773 D32 1.00866 0.00233 0.00000 0.12139 0.12144 1.13011 D33 -1.11749 0.00166 0.00000 0.11692 0.11705 -1.00044 D34 -3.12557 0.00144 0.00000 0.11457 0.11474 -3.01083 D35 0.17938 -0.00109 0.00000 -0.06759 -0.06781 0.11157 D36 1.91420 -0.00025 0.00000 -0.04133 -0.04167 1.87254 D37 -1.65128 -0.00040 0.00000 -0.06241 -0.06242 -1.71370 D38 -1.65155 -0.00076 0.00000 -0.04954 -0.04953 -1.70108 D39 0.08328 0.00008 0.00000 -0.02328 -0.02339 0.05989 D40 2.80098 -0.00007 0.00000 -0.04435 -0.04414 2.75684 D41 1.95284 -0.00107 0.00000 -0.07082 -0.07095 1.88189 D42 -2.59552 -0.00023 0.00000 -0.04456 -0.04480 -2.64032 D43 0.12218 -0.00038 0.00000 -0.06563 -0.06555 0.05663 Item Value Threshold Converged? Maximum Force 0.009944 0.000450 NO RMS Force 0.001347 0.000300 NO Maximum Displacement 0.149400 0.001800 NO RMS Displacement 0.040786 0.001200 NO Predicted change in Energy=-9.501534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.157061 0.467738 0.085093 2 6 0 -1.813750 0.165084 0.224938 3 6 0 -2.729808 2.844403 0.246816 4 6 0 -3.610160 1.787994 0.104779 5 1 0 -3.862766 -0.325749 -0.208767 6 1 0 -4.659415 1.991199 -0.161329 7 6 0 -1.012172 1.243317 -1.425084 8 1 0 0.012593 1.090474 -1.056882 9 1 0 -1.391401 0.462790 -2.100369 10 6 0 -1.545803 2.518654 -1.471613 11 1 0 -0.931633 3.389023 -1.195261 12 1 0 -2.386043 2.734210 -2.148260 13 1 0 -3.076506 3.875215 0.088082 14 1 0 -1.459215 -0.852511 0.009089 15 1 0 -1.824256 2.759674 0.867794 16 1 0 -1.159820 0.749143 0.889870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384067 0.000000 3 C 2.420173 2.831676 0.000000 4 C 1.395981 2.423915 1.382459 0.000000 5 H 1.101815 2.151159 3.397207 2.151751 0.000000 6 H 2.153770 3.403191 2.148936 1.101382 2.450540 7 C 2.735453 2.127835 2.882533 3.063771 3.473799 8 H 3.426165 2.415561 3.506659 3.867858 4.212291 9 H 2.809594 2.382028 3.601762 3.397313 3.210544 10 C 3.037390 2.913652 2.112103 2.698230 3.879913 11 H 3.889183 3.631649 2.368466 3.380518 4.833657 12 H 3.274023 3.544008 2.422128 2.733124 3.912249 13 H 3.408431 3.921525 1.099077 2.154427 4.284206 14 H 2.152095 1.098993 3.916388 3.407050 2.470222 15 H 2.764410 2.673064 1.101280 2.171591 3.851538 16 H 2.171595 1.100402 2.696014 2.774841 3.109392 6 7 8 9 10 6 H 0.000000 7 C 3.931766 0.000000 8 H 4.841588 1.099580 0.000000 9 H 4.095830 1.099566 1.858507 0.000000 10 C 3.419010 1.383261 2.154135 2.155400 0.000000 11 H 4.113307 2.159481 2.488783 3.097329 1.100508 12 H 3.109370 2.152502 3.105870 2.480112 1.100145 13 H 2.473323 3.671244 4.313729 4.390164 2.572151 14 H 4.284508 2.578604 2.660396 2.486851 3.683033 15 H 3.112519 2.866375 3.140799 3.777967 2.368217 16 H 3.859390 2.371712 2.298021 3.012832 2.976030 11 12 13 14 15 11 H 0.000000 12 H 1.858036 0.000000 13 H 2.546338 2.603816 0.000000 14 H 4.440655 4.286926 4.997326 0.000000 15 H 2.334321 3.068034 1.849463 3.730753 0.000000 16 H 3.371766 3.830711 3.753515 1.852218 2.117592 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 1.274590 0.663726 -0.297367 2 6 0 0.422188 1.419964 0.488224 3 6 0 0.341819 -1.410252 0.530757 4 6 0 1.241429 -0.731594 -0.270066 5 1 0 1.876023 1.159984 -1.075829 6 1 0 1.826411 -1.289376 -1.018210 7 6 0 -1.459069 0.714316 -0.212217 8 1 0 -1.981290 1.215123 0.615765 9 1 0 -1.330281 1.318375 -1.121927 10 6 0 -1.455934 -0.666666 -0.291521 11 1 0 -2.020485 -1.266985 0.437875 12 1 0 -1.270830 -1.157251 -1.258673 13 1 0 0.209979 -2.495108 0.413811 14 1 0 0.327791 2.499672 0.306276 15 1 0 0.036259 -1.018294 1.513519 16 1 0 0.136282 1.096895 1.500533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3770111 3.8504277 2.4487911 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 142.1493796740 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996115 0.002309 0.001362 0.088016 Ang= 10.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111876330039 A.U. after 13 cycles NFock= 12 Conv=0.97D-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 0.002472180 -0.001167416 0.000148627 2 6 -0.001463109 0.000862582 -0.000614867 3 6 0.000751479 0.000566420 -0.000293258 4 6 0.000360799 0.000716462 0.000592930 5 1 -0.000137665 0.000110873 -0.000275378 6 1 -0.000349741 -0.000411574 -0.000240993 7 6 -0.001145395 -0.000414197 0.000180541 8 1 0.000165738 -0.000136292 -0.000035092 9 1 -0.000065452 0.000030871 -0.000137937 10 6 -0.000285774 0.000210310 0.000750533 11 1 0.000311235 -0.000399890 -0.000010275 12 1 0.000295427 0.000232611 0.000084588 13 1 -0.000346141 -0.000131032 -0.000196929 14 1 0.000102398 -0.000057688 0.000380213 15 1 -0.000380255 -0.000567208 0.000002127 16 1 -0.000285723 0.000555167 -0.000334832 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472180 RMS 0.000598045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002191721 RMS 0.000329836 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09035 0.00092 0.01059 0.01191 0.01400 Eigenvalues --- 0.01540 0.01889 0.02154 0.02625 0.03018 Eigenvalues --- 0.03418 0.03470 0.03763 0.04124 0.04393 Eigenvalues --- 0.04889 0.05181 0.05365 0.05920 0.06519 Eigenvalues --- 0.07609 0.08134 0.08837 0.09366 0.10306 Eigenvalues --- 0.10809 0.12815 0.16130 0.31394 0.31784 Eigenvalues --- 0.31989 0.32517 0.34054 0.34525 0.36956 Eigenvalues --- 0.37466 0.37545 0.38351 0.43553 0.44002 Eigenvalues --- 0.59726 0.93028 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D40 D42 1 -0.57991 -0.56321 -0.19527 -0.18631 0.17410 D3 D25 D6 A14 R1 1 0.17103 -0.16218 0.14379 0.13084 0.11568 RFO step: Lambda0=2.031967561D-06 Lambda=-5.77271293D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06560477 RMS(Int)= 0.00230912 Iteration 2 RMS(Cart)= 0.00289679 RMS(Int)= 0.00074683 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00074682 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61551 -0.00219 0.00000 -0.01290 -0.01268 2.60283 R2 2.63802 0.00036 0.00000 0.00551 0.00606 2.64408 R3 2.08213 0.00008 0.00000 0.00092 0.00092 2.08304 R4 4.02103 -0.00083 0.00000 0.00136 0.00108 4.02210 R5 2.07680 0.00001 0.00000 -0.00040 -0.00040 2.07640 R6 2.07946 -0.00008 0.00000 -0.00026 -0.00026 2.07920 R7 2.61247 -0.00020 0.00000 -0.00150 -0.00116 2.61131 R8 3.99130 -0.00047 0.00000 -0.00750 -0.00759 3.98371 R9 2.07695 0.00001 0.00000 -0.00017 -0.00017 2.07679 R10 2.08112 -0.00027 0.00000 -0.00106 -0.00106 2.08006 R11 2.08131 0.00032 0.00000 0.00149 0.00149 2.08280 R12 2.07791 0.00016 0.00000 0.00089 0.00089 2.07879 R13 2.07788 0.00009 0.00000 -0.00071 -0.00071 2.07716 R14 2.61398 -0.00032 0.00000 -0.00155 -0.00209 2.61190 R15 2.07966 -0.00015 0.00000 0.00010 0.00010 2.07976 R16 2.07897 -0.00023 0.00000 -0.00184 -0.00184 2.07714 A1 2.11812 0.00014 0.00000 -0.00304 -0.00375 2.11437 A2 2.08415 0.00008 0.00000 0.00858 0.00894 2.09309 A3 2.06800 -0.00022 0.00000 -0.00558 -0.00531 2.06269 A4 1.74819 0.00013 0.00000 -0.02140 -0.02300 1.72518 A5 2.08947 -0.00012 0.00000 0.00544 0.00575 2.09522 A6 2.11971 0.00000 0.00000 -0.00071 -0.00096 2.11875 A7 1.76743 0.00004 0.00000 0.00220 0.00327 1.77070 A8 1.54655 -0.00019 0.00000 0.00012 0.00024 1.54679 A9 2.00251 0.00013 0.00000 0.00323 0.00311 2.00562 A10 1.72696 -0.00015 0.00000 0.01266 0.01131 1.73827 A11 2.09552 0.00014 0.00000 -0.00218 -0.00185 2.09368 A12 2.12089 -0.00051 0.00000 -0.00953 -0.00966 2.11123 A13 1.77622 -0.00001 0.00000 -0.00750 -0.00660 1.76962 A14 1.55675 0.00025 0.00000 0.00256 0.00276 1.55951 A15 1.99652 0.00032 0.00000 0.00833 0.00825 2.00477 A16 2.11468 -0.00028 0.00000 -0.00296 -0.00354 2.11114 A17 2.07179 -0.00036 0.00000 -0.01092 -0.01070 2.06109 A18 2.08346 0.00064 0.00000 0.01417 0.01445 2.09791 A19 1.59178 -0.00001 0.00000 -0.02999 -0.02867 1.56311 A20 1.55740 0.00010 0.00000 0.03127 0.03279 1.59020 A21 1.92618 -0.00005 0.00000 -0.00839 -0.01209 1.91408 A22 2.01352 -0.00001 0.00000 0.00356 0.00370 2.01721 A23 2.09318 -0.00023 0.00000 -0.00121 -0.00118 2.09200 A24 2.09527 0.00023 0.00000 0.00122 0.00134 2.09661 A25 1.90825 -0.00005 0.00000 0.01614 0.01274 1.92099 A26 1.55736 0.00022 0.00000 0.01783 0.01935 1.57671 A27 1.61286 -0.00002 0.00000 -0.02488 -0.02344 1.58942 A28 2.10068 -0.00025 0.00000 -0.01422 -0.01409 2.08659 A29 2.08975 0.00013 0.00000 0.00861 0.00884 2.09859 A30 2.01056 0.00006 0.00000 0.00141 0.00136 2.01191 D1 -1.02284 -0.00016 0.00000 -0.02091 -0.01994 -1.04278 D2 -2.93086 -0.00025 0.00000 -0.01141 -0.01075 -2.94161 D3 0.62881 -0.00030 0.00000 -0.03437 -0.03423 0.59458 D4 1.94414 -0.00015 0.00000 -0.02175 -0.02122 1.92292 D5 0.03612 -0.00024 0.00000 -0.01226 -0.01203 0.02409 D6 -2.68739 -0.00029 0.00000 -0.03521 -0.03551 -2.72290 D7 0.01549 -0.00012 0.00000 -0.02277 -0.02271 -0.00722 D8 2.98172 -0.00003 0.00000 -0.01950 -0.01986 2.96186 D9 -2.95306 -0.00016 0.00000 -0.02331 -0.02284 -2.97589 D10 0.01317 -0.00007 0.00000 -0.02003 -0.01999 -0.00682 D11 2.94453 0.00019 0.00000 0.11205 0.11214 3.05667 D12 -1.32530 0.00017 0.00000 0.11629 0.11594 -1.20937 D13 0.80316 0.00045 0.00000 0.12922 0.12876 0.93193 D14 -1.18641 0.00012 0.00000 0.11104 0.11133 -1.07507 D15 0.82695 0.00011 0.00000 0.11528 0.11513 0.94208 D16 2.95541 0.00039 0.00000 0.12821 0.12796 3.08337 D17 0.81998 0.00021 0.00000 0.11451 0.11479 0.93477 D18 2.83333 0.00020 0.00000 0.11875 0.11859 2.95192 D19 -1.32139 0.00048 0.00000 0.13168 0.13141 -1.18997 D20 1.05112 0.00010 0.00000 0.00170 0.00082 1.05195 D21 -1.91395 0.00011 0.00000 0.00089 0.00044 -1.91351 D22 2.95794 0.00004 0.00000 0.00027 -0.00031 2.95763 D23 -0.00714 0.00005 0.00000 -0.00054 -0.00069 -0.00783 D24 -0.59963 0.00000 0.00000 -0.00732 -0.00743 -0.60706 D25 2.71848 0.00001 0.00000 -0.00813 -0.00781 2.71067 D26 -0.99581 0.00022 0.00000 0.10909 0.10949 -0.88632 D27 -3.12636 0.00041 0.00000 0.11392 0.11386 -3.01250 D28 1.14644 0.00035 0.00000 0.11191 0.11213 1.25856 D29 3.13320 0.00013 0.00000 0.10939 0.10965 -3.04033 D30 1.00266 0.00032 0.00000 0.11422 0.11403 1.11668 D31 -1.00773 0.00025 0.00000 0.11222 0.11229 -0.89544 D32 1.13011 -0.00026 0.00000 0.10089 0.10114 1.23124 D33 -1.00044 -0.00007 0.00000 0.10572 0.10551 -0.89493 D34 -3.01083 -0.00014 0.00000 0.10372 0.10377 -2.90706 D35 0.11157 -0.00019 0.00000 -0.13934 -0.13927 -0.02770 D36 1.87254 -0.00006 0.00000 -0.11302 -0.11344 1.75910 D37 -1.71370 -0.00020 0.00000 -0.12339 -0.12292 -1.83662 D38 -1.70108 -0.00002 0.00000 -0.09495 -0.09451 -1.79559 D39 0.05989 0.00010 0.00000 -0.06863 -0.06868 -0.00879 D40 2.75684 -0.00003 0.00000 -0.07900 -0.07816 2.67868 D41 1.88189 0.00002 0.00000 -0.10501 -0.10545 1.77645 D42 -2.64032 0.00015 0.00000 -0.07869 -0.07961 -2.71994 D43 0.05663 0.00001 0.00000 -0.08906 -0.08909 -0.03247 Item Value Threshold Converged? Maximum Force 0.002192 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.244118 0.001800 NO RMS Displacement 0.065629 0.001200 NO Predicted change in Energy=-3.860140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.135092 0.456547 0.097602 2 6 0 -1.792478 0.188493 0.248104 3 6 0 -2.753102 2.842382 0.233072 4 6 0 -3.613635 1.771300 0.085572 5 1 0 -3.829588 -0.352831 -0.181051 6 1 0 -4.662484 1.939174 -0.208565 7 6 0 -1.058328 1.225035 -1.459736 8 1 0 -0.029095 0.999393 -1.143711 9 1 0 -1.520583 0.488477 -2.132059 10 6 0 -1.512956 2.530172 -1.442813 11 1 0 -0.842108 3.334323 -1.104385 12 1 0 -2.317383 2.845020 -2.122482 13 1 0 -3.112656 3.864558 0.049625 14 1 0 -1.410473 -0.825975 0.068525 15 1 0 -1.868795 2.772798 0.884797 16 1 0 -1.148463 0.821793 0.876403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377359 0.000000 3 C 2.420016 2.822437 0.000000 4 C 1.399186 2.418327 1.381844 0.000000 5 H 1.102300 2.151051 3.397014 2.151663 0.000000 6 H 2.150546 3.392693 2.157908 1.102172 2.438803 7 C 2.707180 2.128406 2.890271 3.035782 3.435778 8 H 3.388622 2.388353 3.565439 3.867287 4.147164 9 H 2.753007 2.414351 3.557220 3.308230 3.137791 10 C 3.050266 2.901860 2.108086 2.706419 3.907752 11 H 3.870936 3.553685 2.383840 3.397117 4.834530 12 H 3.361878 3.598935 2.395515 2.776445 4.035116 13 H 3.408422 3.910974 1.098988 2.152673 4.284107 14 H 2.149423 1.098782 3.909805 3.405884 2.477553 15 H 2.754669 2.662674 1.100721 2.164769 3.840611 16 H 2.164863 1.100265 2.659233 2.757544 3.112295 6 7 8 9 10 6 H 0.000000 7 C 3.881412 0.000000 8 H 4.819334 1.100049 0.000000 9 H 3.959280 1.099188 1.860753 0.000000 10 C 3.433974 1.382155 2.152809 2.154909 0.000000 11 H 4.164638 2.149912 2.472738 3.100852 1.100559 12 H 3.159610 2.156108 3.098482 2.487624 1.099173 13 H 2.485102 3.669539 4.375108 4.323467 2.562616 14 H 4.277663 2.581904 2.590308 2.565634 3.682169 15 H 3.113690 2.923911 3.262561 3.800104 2.367120 16 H 3.843701 2.372398 2.316331 3.049658 2.903476 11 12 13 14 15 11 H 0.000000 12 H 1.858057 0.000000 13 H 2.601591 2.527838 0.000000 14 H 4.359684 4.370263 4.989878 0.000000 15 H 2.307865 3.041409 1.853818 3.718538 0.000000 16 H 3.214060 3.801727 3.714839 1.853768 2.079752 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 1.297883 0.619412 -0.283441 2 6 0 0.479715 1.384387 0.518140 3 6 0 0.287287 -1.431471 0.509689 4 6 0 1.201859 -0.776444 -0.292801 5 1 0 1.924917 1.103272 -1.050103 6 1 0 1.752729 -1.329355 -1.071013 7 6 0 -1.404477 0.779917 -0.265790 8 1 0 -1.908606 1.377516 0.508055 9 1 0 -1.202405 1.301852 -1.211816 10 6 0 -1.498217 -0.598823 -0.240444 11 1 0 -2.071311 -1.089297 0.560948 12 1 0 -1.401673 -1.177426 -1.170003 13 1 0 0.102487 -2.505436 0.367482 14 1 0 0.434913 2.473345 0.378552 15 1 0 0.032469 -1.046315 1.508844 16 1 0 0.152184 1.029988 1.506932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3841372 3.8640623 2.4614547 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 142.2735379685 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999742 -0.000709 -0.001026 0.022660 Ang= -2.60 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) = 0.111731259263 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 -0.004736564 0.001551004 -0.000273927 2 6 0.003559413 -0.001553719 -0.000323649 3 6 -0.001601107 0.000315968 0.000332172 4 6 -0.000294419 -0.001367972 0.000474015 5 1 0.000388161 -0.000000095 -0.000159894 6 1 0.000582043 0.000704899 0.000071842 7 6 0.000258538 -0.000052861 0.000174776 8 1 0.000038894 -0.000383390 -0.000196457 9 1 0.000206984 -0.000120118 -0.000000740 10 6 0.001170270 0.000447210 -0.000428208 11 1 -0.000025396 0.000455599 -0.000310846 12 1 -0.000436284 -0.000169578 -0.000036521 13 1 0.000073933 0.000075643 0.000122075 14 1 0.000177724 -0.000154797 0.000401906 15 1 0.000281845 0.000351168 -0.000039506 16 1 0.000355967 -0.000098963 0.000192959 ------------------------------------------------------------------- Cartesian Forces: Max 0.004736564 RMS 0.001013670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004293046 RMS 0.000550620 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 14 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08961 0.00157 0.01024 0.01138 0.01446 Eigenvalues --- 0.01591 0.01853 0.02223 0.02648 0.03005 Eigenvalues --- 0.03404 0.03524 0.03762 0.04031 0.04390 Eigenvalues --- 0.04888 0.05201 0.05337 0.05937 0.06525 Eigenvalues --- 0.07637 0.08135 0.08830 0.09421 0.10352 Eigenvalues --- 0.10788 0.12863 0.16148 0.31395 0.31786 Eigenvalues --- 0.31997 0.32524 0.34056 0.34527 0.36955 Eigenvalues --- 0.37474 0.37547 0.38591 0.43563 0.44095 Eigenvalues --- 0.59820 0.93053 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D40 D42 1 -0.58066 -0.55958 -0.19802 -0.18550 0.17646 D3 D25 D6 A14 R7 1 0.16846 -0.16773 0.14415 0.13556 0.11658 RFO step: Lambda0=6.524997318D-07 Lambda=-1.65536293D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01278219 RMS(Int)= 0.00009870 Iteration 2 RMS(Cart)= 0.00010901 RMS(Int)= 0.00002664 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60283 0.00429 0.00000 0.01107 0.01109 2.61393 R2 2.64408 -0.00025 0.00000 -0.00352 -0.00351 2.64057 R3 2.08304 -0.00020 0.00000 -0.00097 -0.00097 2.08207 R4 4.02210 0.00036 0.00000 -0.01578 -0.01580 4.00631 R5 2.07640 0.00014 0.00000 0.00015 0.00015 2.07655 R6 2.07920 0.00026 0.00000 0.00109 0.00109 2.08029 R7 2.61131 0.00032 0.00000 0.00042 0.00042 2.61172 R8 3.98371 0.00123 0.00000 0.02121 0.02121 4.00492 R9 2.07679 0.00003 0.00000 -0.00037 -0.00037 2.07642 R10 2.08006 0.00018 0.00000 0.00019 0.00019 2.08026 R11 2.08280 -0.00047 0.00000 -0.00069 -0.00069 2.08212 R12 2.07879 0.00006 0.00000 0.00050 0.00050 2.07929 R13 2.07716 -0.00001 0.00000 0.00097 0.00097 2.07814 R14 2.61190 0.00109 0.00000 0.00071 0.00069 2.61259 R15 2.07976 0.00022 0.00000 -0.00078 -0.00078 2.07897 R16 2.07714 0.00029 0.00000 0.00092 0.00092 2.07805 A1 2.11437 -0.00011 0.00000 0.00056 0.00053 2.11490 A2 2.09309 -0.00025 0.00000 -0.00403 -0.00402 2.08908 A3 2.06269 0.00034 0.00000 0.00360 0.00361 2.06630 A4 1.72518 -0.00035 0.00000 0.00665 0.00661 1.73179 A5 2.09522 0.00030 0.00000 0.00029 0.00025 2.09547 A6 2.11875 -0.00011 0.00000 -0.00333 -0.00338 2.11537 A7 1.77070 0.00033 0.00000 0.00325 0.00328 1.77398 A8 1.54679 0.00012 0.00000 0.00489 0.00491 1.55170 A9 2.00562 -0.00023 0.00000 -0.00273 -0.00277 2.00286 A10 1.73827 0.00008 0.00000 -0.00315 -0.00319 1.73508 A11 2.09368 -0.00013 0.00000 0.00101 0.00103 2.09471 A12 2.11123 0.00031 0.00000 0.00253 0.00247 2.11370 A13 1.76962 0.00021 0.00000 0.00548 0.00549 1.77511 A14 1.55951 -0.00034 0.00000 -0.00930 -0.00928 1.55024 A15 2.00477 -0.00016 0.00000 -0.00073 -0.00073 2.00404 A16 2.11114 0.00057 0.00000 0.00566 0.00560 2.11675 A17 2.06109 0.00049 0.00000 0.00626 0.00628 2.06737 A18 2.09791 -0.00110 0.00000 -0.01266 -0.01264 2.08527 A19 1.56311 -0.00020 0.00000 0.00921 0.00922 1.57233 A20 1.59020 -0.00007 0.00000 -0.00505 -0.00501 1.58518 A21 1.91408 0.00026 0.00000 0.00518 0.00506 1.91915 A22 2.01721 -0.00021 0.00000 -0.00549 -0.00549 2.01172 A23 2.09200 0.00041 0.00000 0.00275 0.00269 2.09469 A24 2.09661 -0.00022 0.00000 -0.00153 -0.00152 2.09509 A25 1.92099 0.00014 0.00000 -0.00110 -0.00118 1.91981 A26 1.57671 0.00011 0.00000 0.00024 0.00026 1.57697 A27 1.58942 -0.00026 0.00000 -0.00544 -0.00541 1.58400 A28 2.08659 0.00026 0.00000 0.00684 0.00686 2.09345 A29 2.09859 -0.00020 0.00000 -0.00420 -0.00423 2.09436 A30 2.01191 -0.00006 0.00000 0.00010 0.00009 2.01200 D1 -1.04278 0.00015 0.00000 -0.00183 -0.00179 -1.04457 D2 -2.94161 -0.00013 0.00000 -0.01028 -0.01026 -2.95187 D3 0.59458 0.00005 0.00000 0.00747 0.00746 0.60204 D4 1.92292 0.00004 0.00000 -0.00064 -0.00061 1.92231 D5 0.02409 -0.00023 0.00000 -0.00909 -0.00908 0.01501 D6 -2.72290 -0.00006 0.00000 0.00865 0.00864 -2.71427 D7 -0.00722 0.00009 0.00000 0.00961 0.00964 0.00243 D8 2.96186 -0.00023 0.00000 0.00348 0.00348 2.96534 D9 -2.97589 0.00026 0.00000 0.00919 0.00922 -2.96667 D10 -0.00682 -0.00006 0.00000 0.00306 0.00306 -0.00376 D11 3.05667 -0.00009 0.00000 -0.01420 -0.01418 3.04249 D12 -1.20937 -0.00030 0.00000 -0.01953 -0.01953 -1.22890 D13 0.93193 -0.00051 0.00000 -0.02210 -0.02212 0.90981 D14 -1.07507 0.00022 0.00000 -0.01056 -0.01053 -1.08560 D15 0.94208 0.00000 0.00000 -0.01589 -0.01589 0.92619 D16 3.08337 -0.00021 0.00000 -0.01846 -0.01848 3.06490 D17 0.93477 0.00003 0.00000 -0.01209 -0.01207 0.92269 D18 2.95192 -0.00018 0.00000 -0.01742 -0.01743 2.93449 D19 -1.18997 -0.00039 0.00000 -0.01999 -0.02002 -1.20999 D20 1.05195 -0.00040 0.00000 -0.01228 -0.01228 1.03967 D21 -1.91351 -0.00023 0.00000 -0.00793 -0.00793 -1.92144 D22 2.95763 -0.00015 0.00000 -0.00735 -0.00735 2.95027 D23 -0.00783 0.00002 0.00000 -0.00300 -0.00301 -0.01084 D24 -0.60706 -0.00011 0.00000 0.00014 0.00016 -0.60689 D25 2.71067 0.00005 0.00000 0.00450 0.00451 2.71518 D26 -0.88632 0.00008 0.00000 -0.01137 -0.01135 -0.89768 D27 -3.01250 -0.00029 0.00000 -0.01867 -0.01866 -3.03116 D28 1.25856 -0.00023 0.00000 -0.01869 -0.01868 1.23988 D29 -3.04033 0.00012 0.00000 -0.01318 -0.01317 -3.05350 D30 1.11668 -0.00024 0.00000 -0.02048 -0.02048 1.09620 D31 -0.89544 -0.00019 0.00000 -0.02050 -0.02050 -0.91594 D32 1.23124 0.00033 0.00000 -0.01086 -0.01083 1.22041 D33 -0.89493 -0.00003 0.00000 -0.01816 -0.01814 -0.91308 D34 -2.90706 0.00003 0.00000 -0.01818 -0.01816 -2.92522 D35 -0.02770 -0.00020 0.00000 0.02098 0.02101 -0.00669 D36 1.75910 0.00015 0.00000 0.02396 0.02397 1.78307 D37 -1.83662 0.00013 0.00000 0.03080 0.03083 -1.80578 D38 -1.79559 -0.00033 0.00000 0.00476 0.00478 -1.79081 D39 -0.00879 0.00003 0.00000 0.00775 0.00775 -0.00104 D40 2.67868 0.00000 0.00000 0.01459 0.01460 2.69329 D41 1.77645 -0.00023 0.00000 0.01736 0.01736 1.79381 D42 -2.71994 0.00013 0.00000 0.02035 0.02032 -2.69961 D43 -0.03247 0.00011 0.00000 0.02719 0.02718 -0.00528 Item Value Threshold Converged? Maximum Force 0.004293 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.045876 0.001800 NO RMS Displacement 0.012768 0.001200 NO Predicted change in Energy=-8.340706D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.140670 0.459587 0.092057 2 6 0 -1.793029 0.184571 0.238877 3 6 0 -2.755975 2.846741 0.239052 4 6 0 -3.615062 1.773922 0.093689 5 1 0 -3.834560 -0.347462 -0.192759 6 1 0 -4.663520 1.953914 -0.193224 7 6 0 -1.047795 1.224709 -1.451489 8 1 0 -0.017248 1.007549 -1.132897 9 1 0 -1.496794 0.481671 -2.126498 10 6 0 -1.513146 2.526554 -1.447465 11 1 0 -0.852561 3.344891 -1.124558 12 1 0 -2.329389 2.820743 -2.123074 13 1 0 -3.117328 3.868657 0.058903 14 1 0 -1.415697 -0.831518 0.058097 15 1 0 -1.864179 2.778302 0.880792 16 1 0 -1.150264 0.807827 0.879395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383230 0.000000 3 C 2.422416 2.830974 0.000000 4 C 1.397329 2.422173 1.382064 0.000000 5 H 1.101786 2.153420 3.398932 2.151860 0.000000 6 H 2.152550 3.399560 2.150054 1.101808 2.446121 7 C 2.710732 2.120047 2.899447 3.046321 3.438340 8 H 3.399491 2.390074 3.572883 3.877642 4.158339 9 H 2.761304 2.402296 3.574201 3.329595 3.145148 10 C 3.048165 2.899477 2.119312 2.712870 3.901694 11 H 3.878218 3.568061 2.393861 3.403451 4.836738 12 H 3.337670 3.579930 2.400477 2.768182 4.003646 13 H 3.409311 3.919011 1.098792 2.153338 4.284089 14 H 2.154909 1.098862 3.919014 3.409808 2.479544 15 H 2.761878 2.672931 1.100824 2.166541 3.847767 16 H 2.168614 1.100844 2.673109 2.761503 3.112820 6 7 8 9 10 6 H 0.000000 7 C 3.897235 0.000000 8 H 4.833884 1.100311 0.000000 9 H 3.991641 1.099702 1.858183 0.000000 10 C 3.438880 1.382522 2.155003 2.154738 0.000000 11 H 4.162404 2.154105 2.482133 3.101120 1.100144 12 H 3.150219 2.154260 3.100665 2.482838 1.099659 13 H 2.473969 3.681672 4.383700 4.344397 2.577554 14 H 4.286041 2.577260 2.599287 2.550195 3.681420 15 H 3.109572 2.918847 3.256020 3.801747 2.367991 16 H 3.847986 2.370086 2.317959 3.043329 2.915472 11 12 13 14 15 11 H 0.000000 12 H 1.858168 0.000000 13 H 2.608463 2.545584 0.000000 14 H 4.377006 4.351017 4.998719 0.000000 15 H 2.316425 3.039973 1.853309 3.729446 0.000000 16 H 3.246713 3.802234 3.729775 1.852684 2.095817 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 1.256600 0.696575 -0.286801 2 6 0 0.386174 1.414463 0.513399 3 6 0 0.380855 -1.416505 0.510737 4 6 0 1.254088 -0.700752 -0.286297 5 1 0 1.848361 1.219106 -1.055379 6 1 0 1.840740 -1.227002 -1.056285 7 6 0 -1.453939 0.694116 -0.254511 8 1 0 -1.998151 1.249136 0.524251 9 1 0 -1.293605 1.240749 -1.195165 10 6 0 -1.458506 -0.688389 -0.249581 11 1 0 -2.005845 -1.232965 0.534112 12 1 0 -1.306710 -1.242043 -1.187491 13 1 0 0.268088 -2.500044 0.367321 14 1 0 0.276035 2.498666 0.372436 15 1 0 0.088571 -1.049232 1.506475 16 1 0 0.090880 1.046583 1.508046 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3736975 3.8574933 2.4525400 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 142.1824811703 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999500 -0.000709 0.000458 -0.031607 Ang= -3.62 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) = 0.111660831240 A.U. after 13 cycles NFock= 12 Conv=0.38D-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 0.001397297 -0.000195746 0.000589321 2 6 -0.001455380 0.000568450 -0.000343698 3 6 0.000308466 -0.000537541 0.000217310 4 6 -0.000000989 0.000273307 -0.000329169 5 1 0.000141603 -0.000013566 -0.000117814 6 1 -0.000134374 -0.000214700 -0.000011940 7 6 0.000160096 -0.000653419 0.000202968 8 1 -0.000040119 0.000037664 -0.000019608 9 1 0.000042725 0.000068091 -0.000040109 10 6 -0.000218104 0.000368355 -0.000139526 11 1 -0.000058889 0.000089393 0.000105457 12 1 -0.000032813 0.000021728 0.000012060 13 1 0.000047888 -0.000000518 -0.000020178 14 1 -0.000146353 0.000048261 0.000004145 15 1 0.000056266 0.000181227 -0.000034139 16 1 -0.000067320 -0.000040986 -0.000075079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001455380 RMS 0.000365661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001621655 RMS 0.000201031 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 14 15 16 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08973 -0.00030 0.00882 0.01102 0.01286 Eigenvalues --- 0.01625 0.01848 0.02221 0.02848 0.03130 Eigenvalues --- 0.03421 0.03538 0.03757 0.04217 0.04383 Eigenvalues --- 0.04927 0.05193 0.05318 0.05941 0.06524 Eigenvalues --- 0.07709 0.08113 0.08821 0.09534 0.10380 Eigenvalues --- 0.10768 0.12895 0.16173 0.31397 0.31787 Eigenvalues --- 0.32001 0.32541 0.34058 0.34529 0.36963 Eigenvalues --- 0.37500 0.37549 0.39611 0.43569 0.44750 Eigenvalues --- 0.60273 0.93138 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D40 D42 1 -0.57979 -0.55878 -0.19639 -0.18874 0.17499 D3 D25 D6 A14 R1 1 0.16969 -0.16296 0.14134 0.13596 0.11690 RFO step: Lambda0=7.990163538D-09 Lambda=-3.57062635D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08052613 RMS(Int)= 0.00361188 Iteration 2 RMS(Cart)= 0.00443876 RMS(Int)= 0.00116528 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00116528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61393 -0.00162 0.00000 -0.02704 -0.02682 2.58710 R2 2.64057 -0.00017 0.00000 0.00376 0.00468 2.64525 R3 2.08207 -0.00005 0.00000 0.00066 0.00066 2.08273 R4 4.00631 -0.00014 0.00000 -0.01726 -0.01747 3.98884 R5 2.07655 -0.00010 0.00000 -0.00015 -0.00015 2.07640 R6 2.08029 -0.00011 0.00000 -0.00005 -0.00005 2.08025 R7 2.61172 -0.00007 0.00000 -0.00168 -0.00095 2.61077 R8 4.00492 -0.00018 0.00000 0.01315 0.01271 4.01763 R9 2.07642 -0.00001 0.00000 0.00084 0.00084 2.07726 R10 2.08026 0.00001 0.00000 -0.00216 -0.00216 2.07810 R11 2.08212 0.00010 0.00000 0.00165 0.00165 2.08377 R12 2.07929 -0.00005 0.00000 -0.00096 -0.00096 2.07833 R13 2.07814 -0.00004 0.00000 -0.00043 -0.00043 2.07771 R14 2.61259 0.00035 0.00000 0.00063 -0.00023 2.61235 R15 2.07897 0.00006 0.00000 -0.00162 -0.00162 2.07735 R16 2.07805 0.00002 0.00000 -0.00058 -0.00058 2.07747 A1 2.11490 0.00015 0.00000 0.00673 0.00584 2.12074 A2 2.08908 -0.00020 0.00000 -0.00895 -0.00853 2.08054 A3 2.06630 0.00004 0.00000 0.00336 0.00371 2.07001 A4 1.73179 0.00028 0.00000 0.03497 0.03275 1.76454 A5 2.09547 -0.00013 0.00000 -0.00455 -0.00407 2.09140 A6 2.11537 0.00003 0.00000 -0.00454 -0.00490 2.11047 A7 1.77398 -0.00011 0.00000 -0.00574 -0.00438 1.76960 A8 1.55170 -0.00006 0.00000 -0.00576 -0.00544 1.54625 A9 2.00286 0.00006 0.00000 -0.00095 -0.00116 2.00169 A10 1.73508 0.00005 0.00000 -0.02048 -0.02279 1.71229 A11 2.09471 0.00000 0.00000 0.00003 -0.00019 2.09452 A12 2.11370 0.00009 0.00000 0.02489 0.02494 2.13864 A13 1.77511 -0.00013 0.00000 -0.02126 -0.01975 1.75536 A14 1.55024 0.00004 0.00000 0.01458 0.01492 1.56516 A15 2.00404 -0.00007 0.00000 -0.01322 -0.01338 1.99066 A16 2.11675 -0.00020 0.00000 -0.01217 -0.01287 2.10388 A17 2.06737 -0.00012 0.00000 -0.00982 -0.01009 2.05728 A18 2.08527 0.00034 0.00000 0.02918 0.02913 2.11441 A19 1.57233 0.00014 0.00000 0.03044 0.03220 1.60453 A20 1.58518 0.00008 0.00000 -0.02224 -0.01956 1.56562 A21 1.91915 -0.00020 0.00000 0.00930 0.00384 1.92298 A22 2.01172 0.00001 0.00000 -0.00760 -0.00770 2.00402 A23 2.09469 -0.00001 0.00000 -0.00244 -0.00205 2.09264 A24 2.09509 0.00000 0.00000 0.00199 0.00207 2.09716 A25 1.91981 -0.00017 0.00000 -0.01444 -0.01994 1.89987 A26 1.57697 -0.00007 0.00000 -0.02898 -0.02611 1.55086 A27 1.58400 0.00013 0.00000 0.01164 0.01347 1.59747 A28 2.09345 0.00011 0.00000 0.01636 0.01623 2.10968 A29 2.09436 -0.00002 0.00000 -0.01038 -0.01007 2.08430 A30 2.01200 -0.00004 0.00000 0.00832 0.00804 2.02004 D1 -1.04457 -0.00007 0.00000 0.01460 0.01595 -1.02861 D2 -2.95187 -0.00007 0.00000 -0.00014 0.00076 -2.95111 D3 0.60204 0.00003 0.00000 0.02848 0.02863 0.63067 D4 1.92231 -0.00010 0.00000 0.02256 0.02323 1.94554 D5 0.01501 -0.00010 0.00000 0.00781 0.00804 0.02304 D6 -2.71427 0.00000 0.00000 0.03644 0.03591 -2.67836 D7 0.00243 -0.00009 0.00000 0.01757 0.01780 0.02022 D8 2.96534 0.00003 0.00000 0.06666 0.06563 3.03096 D9 -2.96667 -0.00003 0.00000 0.01093 0.01176 -2.95491 D10 -0.00376 0.00009 0.00000 0.06001 0.05959 0.05583 D11 3.04249 0.00005 0.00000 -0.13510 -0.13526 2.90723 D12 -1.22890 0.00006 0.00000 -0.14238 -0.14296 -1.37186 D13 0.90981 0.00004 0.00000 -0.14767 -0.14831 0.76149 D14 -1.08560 -0.00004 0.00000 -0.12949 -0.12927 -1.21487 D15 0.92619 -0.00003 0.00000 -0.13677 -0.13696 0.78923 D16 3.06490 -0.00004 0.00000 -0.14207 -0.14232 2.92258 D17 0.92269 0.00000 0.00000 -0.13215 -0.13193 0.79076 D18 2.93449 0.00001 0.00000 -0.13943 -0.13963 2.79486 D19 -1.20999 0.00000 0.00000 -0.14473 -0.14499 -1.35498 D20 1.03967 0.00018 0.00000 0.01432 0.01283 1.05250 D21 -1.92144 0.00010 0.00000 -0.03129 -0.03247 -1.95391 D22 2.95027 0.00005 0.00000 -0.02527 -0.02614 2.92414 D23 -0.01084 -0.00002 0.00000 -0.07088 -0.07144 -0.08228 D24 -0.60689 0.00008 0.00000 0.00438 0.00438 -0.60251 D25 2.71518 0.00001 0.00000 -0.04123 -0.04092 2.67426 D26 -0.89768 0.00000 0.00000 -0.14886 -0.14828 -1.04596 D27 -3.03116 -0.00005 0.00000 -0.15070 -0.15078 3.10124 D28 1.23988 -0.00001 0.00000 -0.15866 -0.15836 1.08152 D29 -3.05350 0.00002 0.00000 -0.13441 -0.13426 3.09543 D30 1.09620 -0.00002 0.00000 -0.13624 -0.13676 0.95944 D31 -0.91594 0.00002 0.00000 -0.14420 -0.14434 -1.06028 D32 1.22041 0.00010 0.00000 -0.12249 -0.12222 1.09818 D33 -0.91308 0.00006 0.00000 -0.12432 -0.12472 -1.03780 D34 -2.92522 0.00009 0.00000 -0.13228 -0.13230 -3.05752 D35 -0.00669 0.00013 0.00000 0.17487 0.17411 0.16742 D36 1.78307 -0.00003 0.00000 0.13691 0.13575 1.91883 D37 -1.80578 0.00009 0.00000 0.17524 0.17552 -1.63026 D38 -1.79081 0.00010 0.00000 0.13159 0.13188 -1.65893 D39 -0.00104 -0.00006 0.00000 0.09362 0.09352 0.09248 D40 2.69329 0.00006 0.00000 0.13195 0.13329 2.82657 D41 1.79381 0.00010 0.00000 0.15413 0.15308 1.94689 D42 -2.69961 -0.00006 0.00000 0.11617 0.11472 -2.58489 D43 -0.00528 0.00005 0.00000 0.15450 0.15449 0.14921 Item Value Threshold Converged? Maximum Force 0.001622 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.317716 0.001800 NO RMS Displacement 0.080496 0.001200 NO Predicted change in Energy=-1.905200D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.157306 0.477618 0.066584 2 6 0 -1.830176 0.170699 0.203654 3 6 0 -2.717225 2.844365 0.263024 4 6 0 -3.609914 1.801633 0.106419 5 1 0 -3.863575 -0.312549 -0.235937 6 1 0 -4.673373 1.989829 -0.116170 7 6 0 -0.996058 1.243259 -1.411691 8 1 0 0.023265 1.114531 -1.019292 9 1 0 -1.328666 0.453425 -2.100444 10 6 0 -1.552468 2.506713 -1.483219 11 1 0 -0.960391 3.398798 -1.234107 12 1 0 -2.422966 2.677466 -2.132566 13 1 0 -3.044903 3.879254 0.089955 14 1 0 -1.480207 -0.848905 -0.009065 15 1 0 -1.809382 2.758453 0.877629 16 1 0 -1.183872 0.746072 0.884123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369037 0.000000 3 C 2.415316 2.817600 0.000000 4 C 1.399805 2.415961 1.381560 0.000000 5 H 1.102133 2.135761 3.395465 2.156691 0.000000 6 H 2.149102 3.390470 2.168071 1.102683 2.443576 7 C 2.728095 2.110801 2.886283 3.073871 3.467793 8 H 3.420646 2.412812 3.485247 3.865142 4.213991 9 H 2.835582 2.374935 3.637399 3.448478 3.238652 10 C 3.015729 2.894758 2.126037 2.693913 3.852942 11 H 3.879630 3.639273 2.373872 3.371635 4.816525 12 H 3.196068 3.477528 2.419358 2.681228 3.822662 13 H 3.403573 3.904084 1.099237 2.153142 4.283414 14 H 2.139638 1.098781 3.904419 3.402108 2.453485 15 H 2.770722 2.674163 1.099681 2.179950 3.858858 16 H 2.152877 1.100819 2.672035 2.757665 3.091281 6 7 8 9 10 6 H 0.000000 7 C 3.969684 0.000000 8 H 4.862117 1.099803 0.000000 9 H 4.181500 1.099476 1.853016 0.000000 10 C 3.446163 1.382398 2.153214 2.155700 0.000000 11 H 4.125677 2.163136 2.496318 3.092149 1.099286 12 H 3.098875 2.147715 3.109050 2.478888 1.099352 13 H 2.502864 3.660761 4.276421 4.413572 2.566341 14 H 4.273897 2.564939 2.671342 2.468379 3.665859 15 H 3.127437 2.863267 3.107955 3.796467 2.388092 16 H 3.837205 2.356529 2.283841 3.002374 2.973218 11 12 13 14 15 11 H 0.000000 12 H 1.861901 0.000000 13 H 2.515784 2.602056 0.000000 14 H 4.451283 4.222955 4.981322 0.000000 15 H 2.364373 3.073160 1.844759 3.729292 0.000000 16 H 3.402029 3.790257 3.729742 1.851905 2.107365 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 1.195947 0.776281 -0.299551 2 6 0 0.286229 1.439669 0.479288 3 6 0 0.474790 -1.370983 0.538864 4 6 0 1.305886 -0.618861 -0.268788 5 1 0 1.743696 1.331671 -1.078146 6 1 0 1.981910 -1.098870 -0.995762 7 6 0 -1.522890 0.581234 -0.188289 8 1 0 -2.078556 0.997898 0.664468 9 1 0 -1.493207 1.225264 -1.078902 10 6 0 -1.382291 -0.788016 -0.316377 11 1 0 -1.891166 -1.474506 0.375147 12 1 0 -1.100815 -1.213223 -1.290310 13 1 0 0.422694 -2.461416 0.410169 14 1 0 0.095823 2.508109 0.307528 15 1 0 0.126361 -1.018293 1.520447 16 1 0 0.047237 1.087426 1.494477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4014782 3.8591040 2.4606930 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 142.3047155593 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999282 -0.001912 0.001075 -0.037830 Ang= -4.34 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) = 0.112659208103 A.U. after 14 cycles NFock= 13 Conv=0.45D-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 -0.014628779 0.002853214 -0.001579318 2 6 0.014227524 -0.004079975 0.003730748 3 6 -0.002855950 0.002795299 -0.002863573 4 6 0.000576651 -0.002664436 0.004146301 5 1 -0.001226787 0.000620771 -0.000565334 6 1 0.002045181 0.001930361 -0.001791782 7 6 0.001024957 0.001098597 -0.002127827 8 1 0.000597946 0.000225038 -0.000109438 9 1 -0.001261821 -0.000387760 0.000326323 10 6 -0.000839893 -0.001349445 0.001434877 11 1 0.000254427 -0.000319526 0.000456141 12 1 0.000890798 0.001226453 -0.001472388 13 1 -0.001182001 0.000146309 0.001009914 14 1 0.000964752 -0.000581094 -0.000014506 15 1 0.000185661 -0.001953252 -0.000474187 16 1 0.001227335 0.000439447 -0.000105951 ------------------------------------------------------------------- Cartesian Forces: Max 0.014628779 RMS 0.003377989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015854509 RMS 0.001880420 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08978 0.00130 0.00639 0.01091 0.01347 Eigenvalues --- 0.01586 0.01870 0.02212 0.02960 0.03192 Eigenvalues --- 0.03456 0.03505 0.03784 0.04351 0.04467 Eigenvalues --- 0.04929 0.05202 0.05425 0.05946 0.06596 Eigenvalues --- 0.07654 0.08076 0.08783 0.09760 0.10421 Eigenvalues --- 0.10738 0.12925 0.16196 0.31399 0.31787 Eigenvalues --- 0.32003 0.32551 0.34059 0.34527 0.37020 Eigenvalues --- 0.37517 0.37550 0.40389 0.43569 0.45757 Eigenvalues --- 0.60337 0.93129 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D40 D42 1 -0.58150 -0.55548 -0.20161 -0.18510 0.17887 D3 D25 D6 A14 R7 1 0.17180 -0.16903 0.14375 0.13820 0.11269 RFO step: Lambda0=2.211929599D-06 Lambda=-1.59743729D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03834631 RMS(Int)= 0.00091055 Iteration 2 RMS(Cart)= 0.00105686 RMS(Int)= 0.00027592 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00027592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58710 0.01585 0.00000 0.02966 0.02963 2.61673 R2 2.64525 -0.00023 0.00000 -0.00616 -0.00594 2.63931 R3 2.08273 0.00050 0.00000 -0.00014 -0.00014 2.08259 R4 3.98884 0.00128 0.00000 0.03095 0.03098 4.01982 R5 2.07640 0.00085 0.00000 0.00004 0.00004 2.07644 R6 2.08025 0.00088 0.00000 -0.00077 -0.00077 2.07948 R7 2.61077 -0.00114 0.00000 0.00036 0.00061 2.61138 R8 4.01763 0.00086 0.00000 -0.02642 -0.02661 3.99102 R9 2.07726 0.00033 0.00000 -0.00036 -0.00036 2.07690 R10 2.07810 0.00004 0.00000 0.00251 0.00251 2.08060 R11 2.08377 -0.00128 0.00000 -0.00200 -0.00200 2.08177 R12 2.07833 0.00049 0.00000 0.00042 0.00042 2.07874 R13 2.07771 0.00046 0.00000 -0.00009 -0.00009 2.07762 R14 2.61235 0.00046 0.00000 0.00189 0.00169 2.61404 R15 2.07735 -0.00002 0.00000 0.00266 0.00266 2.08001 R16 2.07747 0.00035 0.00000 0.00096 0.00096 2.07844 A1 2.12074 -0.00153 0.00000 -0.00297 -0.00322 2.11752 A2 2.08054 0.00208 0.00000 0.00727 0.00737 2.08791 A3 2.07001 -0.00063 0.00000 -0.00508 -0.00496 2.06505 A4 1.76454 -0.00196 0.00000 -0.02008 -0.02049 1.74405 A5 2.09140 0.00085 0.00000 -0.00020 -0.00014 2.09126 A6 2.11047 0.00017 0.00000 0.00611 0.00584 2.11630 A7 1.76960 0.00063 0.00000 -0.00008 0.00007 1.76967 A8 1.54625 0.00013 0.00000 -0.00305 -0.00289 1.54336 A9 2.00169 -0.00051 0.00000 0.00452 0.00443 2.00612 A10 1.71229 0.00065 0.00000 0.01830 0.01776 1.73005 A11 2.09452 -0.00028 0.00000 0.00106 0.00066 2.09518 A12 2.13864 -0.00086 0.00000 -0.02374 -0.02367 2.11497 A13 1.75536 0.00086 0.00000 0.01821 0.01853 1.77389 A14 1.56516 -0.00082 0.00000 -0.01129 -0.01113 1.55403 A15 1.99066 0.00087 0.00000 0.01284 0.01276 2.00342 A16 2.10388 0.00168 0.00000 0.01196 0.01187 2.11575 A17 2.05728 0.00131 0.00000 0.01077 0.01056 2.06784 A18 2.11441 -0.00311 0.00000 -0.02606 -0.02614 2.08826 A19 1.60453 -0.00099 0.00000 -0.02272 -0.02246 1.58207 A20 1.56562 0.00023 0.00000 0.00080 0.00141 1.56704 A21 1.92298 0.00071 0.00000 0.00355 0.00247 1.92545 A22 2.00402 0.00031 0.00000 0.01003 0.00991 2.01393 A23 2.09264 0.00013 0.00000 -0.00157 -0.00144 2.09120 A24 2.09716 -0.00043 0.00000 0.00018 0.00009 2.09725 A25 1.89987 0.00122 0.00000 0.01287 0.01157 1.91144 A26 1.55086 0.00027 0.00000 0.00682 0.00761 1.55847 A27 1.59747 -0.00072 0.00000 0.00845 0.00866 1.60613 A28 2.10968 -0.00086 0.00000 -0.01265 -0.01275 2.09693 A29 2.08430 0.00066 0.00000 0.00920 0.00914 2.09343 A30 2.02004 -0.00014 0.00000 -0.00828 -0.00847 2.01158 D1 -1.02861 0.00050 0.00000 0.00081 0.00102 -1.02759 D2 -2.95111 0.00071 0.00000 0.01470 0.01483 -2.93628 D3 0.63067 -0.00051 0.00000 -0.01372 -0.01375 0.61692 D4 1.94554 -0.00006 0.00000 -0.00508 -0.00501 1.94053 D5 0.02304 0.00015 0.00000 0.00881 0.00880 0.03185 D6 -2.67836 -0.00107 0.00000 -0.01961 -0.01978 -2.69814 D7 0.02022 0.00024 0.00000 -0.00491 -0.00483 0.01539 D8 3.03096 -0.00098 0.00000 -0.03534 -0.03573 2.99523 D9 -2.95491 0.00054 0.00000 -0.00021 -0.00002 -2.95493 D10 0.05583 -0.00069 0.00000 -0.03064 -0.03092 0.02491 D11 2.90723 -0.00042 0.00000 0.05192 0.05179 2.95902 D12 -1.37186 -0.00010 0.00000 0.06177 0.06161 -1.31025 D13 0.76149 -0.00031 0.00000 0.06311 0.06288 0.82438 D14 -1.21487 0.00001 0.00000 0.04417 0.04418 -1.17069 D15 0.78923 0.00032 0.00000 0.05402 0.05400 0.84323 D16 2.92258 0.00012 0.00000 0.05536 0.05528 2.97785 D17 0.79076 -0.00045 0.00000 0.04815 0.04811 0.83887 D18 2.79486 -0.00013 0.00000 0.05799 0.05793 2.85279 D19 -1.35498 -0.00034 0.00000 0.05933 0.05920 -1.29577 D20 1.05250 -0.00084 0.00000 -0.00494 -0.00530 1.04720 D21 -1.95391 0.00008 0.00000 0.02359 0.02313 -1.93078 D22 2.92414 0.00052 0.00000 0.02915 0.02899 2.95313 D23 -0.08228 0.00144 0.00000 0.05768 0.05743 -0.02485 D24 -0.60251 -0.00011 0.00000 0.00137 0.00149 -0.60102 D25 2.67426 0.00081 0.00000 0.02990 0.02993 2.70418 D26 -1.04596 -0.00015 0.00000 0.07068 0.07076 -0.97520 D27 3.10124 0.00043 0.00000 0.07912 0.07914 -3.10281 D28 1.08152 0.00056 0.00000 0.08734 0.08743 1.16896 D29 3.09543 -0.00031 0.00000 0.05856 0.05843 -3.12933 D30 0.95944 0.00027 0.00000 0.06699 0.06680 1.02625 D31 -1.06028 0.00040 0.00000 0.07521 0.07510 -0.98518 D32 1.09818 -0.00110 0.00000 0.04631 0.04628 1.14447 D33 -1.03780 -0.00052 0.00000 0.05474 0.05466 -0.98314 D34 -3.05752 -0.00039 0.00000 0.06296 0.06295 -2.99456 D35 0.16742 -0.00148 0.00000 -0.07972 -0.07998 0.08744 D36 1.91883 -0.00072 0.00000 -0.06834 -0.06869 1.85014 D37 -1.63026 -0.00170 0.00000 -0.10313 -0.10314 -1.73341 D38 -1.65893 -0.00079 0.00000 -0.05250 -0.05249 -1.71141 D39 0.09248 -0.00003 0.00000 -0.04112 -0.04120 0.05128 D40 2.82657 -0.00101 0.00000 -0.07591 -0.07565 2.75092 D41 1.94689 -0.00092 0.00000 -0.07624 -0.07649 1.87040 D42 -2.58489 -0.00015 0.00000 -0.06485 -0.06520 -2.65009 D43 0.14921 -0.00114 0.00000 -0.09964 -0.09966 0.04955 Item Value Threshold Converged? Maximum Force 0.015855 0.000450 NO RMS Force 0.001880 0.000300 NO Maximum Displacement 0.147396 0.001800 NO RMS Displacement 0.038269 0.001200 NO Predicted change in Energy=-9.064361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.154204 0.466160 0.085483 2 6 0 -1.809498 0.167817 0.227594 3 6 0 -2.734764 2.845370 0.242464 4 6 0 -3.610820 1.785969 0.101790 5 1 0 -3.860579 -0.327853 -0.206254 6 1 0 -4.664529 1.980453 -0.154034 7 6 0 -1.018864 1.239148 -1.431356 8 1 0 0.005356 1.074739 -1.065302 9 1 0 -1.406664 0.466077 -2.110119 10 6 0 -1.538919 2.520442 -1.467721 11 1 0 -0.914311 3.378965 -1.177324 12 1 0 -2.373863 2.755073 -2.144120 13 1 0 -3.084145 3.874097 0.076462 14 1 0 -1.450630 -0.849743 0.019861 15 1 0 -1.832175 2.759551 0.867112 16 1 0 -1.158607 0.764395 0.884360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384716 0.000000 3 C 2.420994 2.832954 0.000000 4 C 1.396660 2.424666 1.381880 0.000000 5 H 1.102059 2.154263 3.396786 2.150701 0.000000 6 H 2.152101 3.403307 2.151578 1.101623 2.444861 7 C 2.730932 2.127197 2.885470 3.060684 3.468676 8 H 3.417235 2.405781 3.514775 3.865835 4.201272 9 H 2.806165 2.390844 3.599935 3.390126 3.205733 10 C 3.040011 2.912414 2.111956 2.701035 3.885125 11 H 3.885388 3.617545 2.369509 3.383036 4.833630 12 H 3.289253 3.554917 2.415406 2.741047 3.933203 13 H 3.408669 3.922254 1.099047 2.153672 4.282425 14 H 2.153618 1.098802 3.918215 3.408828 2.476156 15 H 2.760135 2.669567 1.101006 2.167292 3.846896 16 H 2.170151 1.100412 2.688263 2.769364 3.111768 6 7 8 9 10 6 H 0.000000 7 C 3.933442 0.000000 8 H 4.843403 1.100023 0.000000 9 H 4.090634 1.099430 1.859008 0.000000 10 C 3.433191 1.383292 2.153319 2.156521 0.000000 11 H 4.131234 2.157379 2.483504 3.097973 1.100694 12 H 3.131714 2.154550 3.106131 2.485183 1.099863 13 H 2.477222 3.671766 4.322620 4.382885 2.569943 14 H 4.285954 2.579906 2.645960 2.504022 3.684948 15 H 3.109978 2.873336 3.154257 3.782193 2.365294 16 H 3.853382 2.368007 2.291791 3.019508 2.959836 11 12 13 14 15 11 H 0.000000 12 H 1.858555 0.000000 13 H 2.554470 2.586059 0.000000 14 H 4.427512 4.304633 4.998623 0.000000 15 H 2.325052 3.059569 1.853312 3.726985 0.000000 16 H 3.338593 3.822478 3.745750 1.854205 2.105859 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 1.271882 0.668992 -0.295645 2 6 0 0.416570 1.419889 0.493044 3 6 0 0.346892 -1.412017 0.525945 4 6 0 1.243133 -0.727179 -0.272393 5 1 0 1.873913 1.166621 -1.073115 6 1 0 1.841394 -1.277357 -1.016008 7 6 0 -1.457709 0.711799 -0.221558 8 1 0 -1.978617 1.222349 0.601875 9 1 0 -1.328149 1.305761 -1.137620 10 6 0 -1.457277 -0.670114 -0.283321 11 1 0 -2.016647 -1.256877 0.461220 12 1 0 -1.280431 -1.176710 -1.243416 13 1 0 0.216267 -2.496183 0.401755 14 1 0 0.320793 2.500671 0.319537 15 1 0 0.045067 -1.020399 1.509689 16 1 0 0.125457 1.083902 1.499658 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763683 3.8517531 2.4482999 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 142.1535635932 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998961 0.003169 -0.000378 0.045470 Ang= 5.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111808538642 A.U. after 14 cycles NFock= 13 Conv=0.23D-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 0.003007106 -0.000930371 0.000339068 2 6 -0.002927699 0.001328712 -0.001163534 3 6 0.000604911 0.000328522 -0.000403850 4 6 -0.000514634 -0.000518812 0.001159473 5 1 0.000293213 0.000027978 -0.000112482 6 1 0.000035816 0.000002132 -0.000761757 7 6 -0.000665124 -0.000131111 0.000299682 8 1 0.000140608 -0.000133888 -0.000388827 9 1 -0.000198360 0.000045482 0.000047764 10 6 -0.000037447 0.000087482 0.000737446 11 1 0.000176707 -0.000280700 -0.000207948 12 1 0.000329910 0.000061402 -0.000133337 13 1 -0.000112499 -0.000114292 0.000166246 14 1 0.000099401 0.000035704 0.000375631 15 1 -0.000089131 0.000078449 0.000085744 16 1 -0.000142777 0.000113311 -0.000039319 ------------------------------------------------------------------- Cartesian Forces: Max 0.003007106 RMS 0.000747086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003211113 RMS 0.000393020 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08994 0.00065 0.01074 0.01205 0.01328 Eigenvalues --- 0.01741 0.01900 0.02227 0.02963 0.03200 Eigenvalues --- 0.03465 0.03565 0.03787 0.04350 0.04439 Eigenvalues --- 0.04951 0.05205 0.05433 0.05969 0.06613 Eigenvalues --- 0.07709 0.08124 0.08849 0.09720 0.10353 Eigenvalues --- 0.10752 0.12927 0.16229 0.31401 0.31788 Eigenvalues --- 0.32006 0.32548 0.34059 0.34534 0.37034 Eigenvalues --- 0.37520 0.37550 0.40724 0.43574 0.46419 Eigenvalues --- 0.60524 0.93202 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D40 D42 1 -0.57997 -0.55688 -0.20109 -0.18394 0.17702 D25 D3 D6 A14 R1 1 -0.17267 0.17208 0.14360 0.13661 0.12131 RFO step: Lambda0=4.448446294D-07 Lambda=-5.44640071D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06990840 RMS(Int)= 0.00259668 Iteration 2 RMS(Cart)= 0.00324899 RMS(Int)= 0.00082061 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00082061 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61673 -0.00321 0.00000 -0.02360 -0.02336 2.59338 R2 2.63931 -0.00002 0.00000 0.00309 0.00366 2.64297 R3 2.08259 -0.00018 0.00000 -0.00066 -0.00066 2.08193 R4 4.01982 -0.00057 0.00000 0.01163 0.01132 4.03114 R5 2.07644 -0.00007 0.00000 0.00010 0.00010 2.07654 R6 2.07948 -0.00005 0.00000 0.00033 0.00033 2.07981 R7 2.61138 0.00043 0.00000 0.00380 0.00415 2.61552 R8 3.99102 -0.00009 0.00000 -0.00887 -0.00895 3.98207 R9 2.07690 -0.00010 0.00000 0.00015 0.00015 2.07705 R10 2.08060 -0.00003 0.00000 -0.00053 -0.00053 2.08008 R11 2.08177 0.00014 0.00000 0.00067 0.00067 2.08243 R12 2.07874 0.00002 0.00000 -0.00048 -0.00048 2.07826 R13 2.07762 0.00001 0.00000 -0.00060 -0.00060 2.07703 R14 2.61404 -0.00048 0.00000 -0.00226 -0.00283 2.61121 R15 2.08001 -0.00017 0.00000 -0.00079 -0.00079 2.07922 R16 2.07844 -0.00016 0.00000 -0.00049 -0.00049 2.07795 A1 2.11752 0.00027 0.00000 -0.00019 -0.00083 2.11669 A2 2.08791 -0.00038 0.00000 -0.00145 -0.00112 2.08680 A3 2.06505 0.00010 0.00000 0.00210 0.00233 2.06738 A4 1.74405 0.00029 0.00000 -0.02574 -0.02748 1.71657 A5 2.09126 -0.00020 0.00000 0.00759 0.00789 2.09915 A6 2.11630 0.00014 0.00000 0.00548 0.00537 2.12167 A7 1.76967 -0.00008 0.00000 0.00310 0.00436 1.77404 A8 1.54336 0.00000 0.00000 0.00742 0.00763 1.55099 A9 2.00612 -0.00002 0.00000 -0.00671 -0.00685 1.99927 A10 1.73005 -0.00028 0.00000 0.01518 0.01369 1.74374 A11 2.09518 0.00014 0.00000 -0.00598 -0.00569 2.08949 A12 2.11497 -0.00015 0.00000 0.00206 0.00182 2.11679 A13 1.77389 0.00006 0.00000 -0.00435 -0.00333 1.77056 A14 1.55403 0.00034 0.00000 0.00954 0.00960 1.56363 A15 2.00342 -0.00003 0.00000 -0.00415 -0.00426 1.99916 A16 2.11575 -0.00033 0.00000 -0.00219 -0.00286 2.11289 A17 2.06784 0.00012 0.00000 -0.00139 -0.00133 2.06652 A18 2.08826 0.00017 0.00000 -0.00053 -0.00039 2.08788 A19 1.58207 0.00024 0.00000 -0.02196 -0.02027 1.56181 A20 1.56704 -0.00010 0.00000 0.01854 0.02018 1.58722 A21 1.92545 -0.00007 0.00000 -0.00806 -0.01203 1.91342 A22 2.01393 -0.00003 0.00000 -0.00105 -0.00111 2.01282 A23 2.09120 -0.00015 0.00000 0.00707 0.00724 2.09844 A24 2.09725 0.00015 0.00000 -0.00121 -0.00102 2.09623 A25 1.91144 -0.00017 0.00000 0.01397 0.01019 1.92163 A26 1.55847 0.00022 0.00000 0.03341 0.03493 1.59339 A27 1.60613 0.00020 0.00000 -0.02519 -0.02353 1.58261 A28 2.09693 -0.00003 0.00000 -0.00857 -0.00868 2.08825 A29 2.09343 -0.00011 0.00000 0.00149 0.00170 2.09513 A30 2.01158 0.00004 0.00000 -0.00256 -0.00256 2.00901 D1 -1.02759 -0.00023 0.00000 -0.02451 -0.02334 -1.05094 D2 -2.93628 -0.00024 0.00000 -0.01400 -0.01321 -2.94948 D3 0.61692 -0.00001 0.00000 -0.03046 -0.03031 0.58661 D4 1.94053 -0.00024 0.00000 -0.02119 -0.02054 1.91999 D5 0.03185 -0.00026 0.00000 -0.01068 -0.01041 0.02144 D6 -2.69814 -0.00003 0.00000 -0.02714 -0.02751 -2.72565 D7 0.01539 -0.00007 0.00000 -0.01395 -0.01391 0.00148 D8 2.99523 -0.00031 0.00000 -0.04309 -0.04352 2.95171 D9 -2.95493 0.00000 0.00000 -0.01689 -0.01635 -2.97129 D10 0.02491 -0.00024 0.00000 -0.04603 -0.04596 -0.02106 D11 2.95902 0.00032 0.00000 0.13062 0.13064 3.08966 D12 -1.31025 0.00029 0.00000 0.12975 0.12946 -1.18079 D13 0.82438 0.00039 0.00000 0.13465 0.13425 0.95863 D14 -1.17069 0.00018 0.00000 0.13067 0.13089 -1.03980 D15 0.84323 0.00014 0.00000 0.12980 0.12971 0.97294 D16 2.97785 0.00025 0.00000 0.13470 0.13450 3.11236 D17 0.83887 0.00016 0.00000 0.12558 0.12581 0.96469 D18 2.85279 0.00012 0.00000 0.12470 0.12464 2.97742 D19 -1.29577 0.00023 0.00000 0.12960 0.12943 -1.16635 D20 1.04720 0.00011 0.00000 -0.00398 -0.00496 1.04223 D21 -1.93078 0.00036 0.00000 0.02557 0.02509 -1.90569 D22 2.95313 0.00006 0.00000 -0.00134 -0.00202 2.95111 D23 -0.02485 0.00031 0.00000 0.02822 0.02804 0.00319 D24 -0.60102 -0.00008 0.00000 -0.02514 -0.02533 -0.62635 D25 2.70418 0.00017 0.00000 0.00442 0.00473 2.70891 D26 -0.97520 0.00023 0.00000 0.11904 0.11942 -0.85578 D27 -3.10281 0.00021 0.00000 0.11173 0.11153 -2.99128 D28 1.16896 0.00016 0.00000 0.11326 0.11350 1.28245 D29 -3.12933 0.00016 0.00000 0.12153 0.12179 -3.00754 D30 1.02625 0.00014 0.00000 0.11422 0.11390 1.14015 D31 -0.98518 0.00009 0.00000 0.11575 0.11587 -0.86931 D32 1.14447 0.00012 0.00000 0.12403 0.12432 1.26879 D33 -0.98314 0.00009 0.00000 0.11671 0.11643 -0.86671 D34 -2.99456 0.00004 0.00000 0.11824 0.11839 -2.87617 D35 0.08744 0.00006 0.00000 -0.14571 -0.14559 -0.05815 D36 1.85014 0.00022 0.00000 -0.09879 -0.09925 1.75089 D37 -1.73341 -0.00002 0.00000 -0.12424 -0.12370 -1.85711 D38 -1.71141 -0.00012 0.00000 -0.11621 -0.11565 -1.82706 D39 0.05128 0.00004 0.00000 -0.06929 -0.06930 -0.01802 D40 2.75092 -0.00020 0.00000 -0.09473 -0.09375 2.65717 D41 1.87040 -0.00003 0.00000 -0.12837 -0.12880 1.74160 D42 -2.65009 0.00012 0.00000 -0.08145 -0.08246 -2.73255 D43 0.04955 -0.00012 0.00000 -0.10689 -0.10691 -0.05736 Item Value Threshold Converged? Maximum Force 0.003211 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.281158 0.001800 NO RMS Displacement 0.070012 0.001200 NO Predicted change in Energy=-3.832804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.128569 0.452542 0.097869 2 6 0 -1.790873 0.188730 0.253872 3 6 0 -2.758261 2.843054 0.230216 4 6 0 -3.613439 1.764352 0.086215 5 1 0 -3.814535 -0.363092 -0.181337 6 1 0 -4.657855 1.934437 -0.221387 7 6 0 -1.068240 1.224389 -1.465344 8 1 0 -0.038475 0.975478 -1.170183 9 1 0 -1.555447 0.497493 -2.130405 10 6 0 -1.503226 2.535564 -1.434332 11 1 0 -0.819001 3.328150 -1.096327 12 1 0 -2.301625 2.866919 -2.113958 13 1 0 -3.127758 3.860544 0.039781 14 1 0 -1.402376 -0.824671 0.081897 15 1 0 -1.880057 2.791888 0.891837 16 1 0 -1.147479 0.824882 0.880484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372357 0.000000 3 C 2.422641 2.825214 0.000000 4 C 1.398599 2.415044 1.384075 0.000000 5 H 1.101710 2.142224 3.400656 2.153611 0.000000 6 H 2.153289 3.390125 2.153598 1.101977 2.447740 7 C 2.698951 2.133188 2.889840 3.029345 3.422120 8 H 3.380843 2.391193 3.584159 3.870559 4.126526 9 H 2.727992 2.415686 3.538495 3.279279 3.105311 10 C 3.054237 2.905238 2.107222 2.712901 3.913356 11 H 3.876768 3.552961 2.399118 3.413613 4.841043 12 H 3.377164 3.611119 2.388355 2.788776 4.056710 13 H 3.408497 3.913479 1.099127 2.152223 4.284818 14 H 2.147387 1.098857 3.913135 3.404682 2.469992 15 H 2.767979 2.681676 1.100728 2.170131 3.853285 16 H 2.162369 1.100586 2.662796 2.755798 3.106756 6 7 8 9 10 6 H 0.000000 7 C 3.864833 0.000000 8 H 4.812327 1.099770 0.000000 9 H 3.915878 1.099115 1.857875 0.000000 10 C 3.432824 1.381794 2.156186 2.154293 0.000000 11 H 4.176692 2.150373 2.479867 3.102303 1.100274 12 H 3.162779 2.154029 3.096790 2.484196 1.099603 13 H 2.473721 3.668287 4.396737 4.300231 2.562750 14 H 4.278177 2.589256 2.582337 2.581827 3.687859 15 H 3.112981 2.944894 3.307975 3.808355 2.370393 16 H 3.842912 2.380923 2.336195 3.055990 2.900235 11 12 13 14 15 11 H 0.000000 12 H 1.856469 0.000000 13 H 2.627650 2.511648 0.000000 14 H 4.355968 4.388424 4.992991 0.000000 15 H 2.316509 3.036140 1.850617 3.736801 0.000000 16 H 3.206560 3.803768 3.720690 1.850335 2.099026 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 1.318433 0.571792 -0.281664 2 6 0 0.537813 1.362916 0.523393 3 6 0 0.230375 -1.445448 0.503232 4 6 0 1.171422 -0.818993 -0.295297 5 1 0 1.960065 1.039287 -1.045550 6 1 0 1.686968 -1.392895 -1.082190 7 6 0 -1.367855 0.832856 -0.275330 8 1 0 -1.850422 1.472741 0.477777 9 1 0 -1.126568 1.326871 -1.227057 10 6 0 -1.526130 -0.538997 -0.227124 11 1 0 -2.123877 -0.989920 0.579083 12 1 0 -1.464382 -1.133055 -1.150384 13 1 0 0.006736 -2.510421 0.348633 14 1 0 0.536692 2.454157 0.394246 15 1 0 -0.004661 -1.070510 1.511092 16 1 0 0.195103 1.018989 1.511094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3797982 3.8651520 2.4604417 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 142.2598939602 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999032 -0.001009 -0.001469 0.043964 Ang= -5.04 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) = 0.111850202927 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 -0.009218417 0.001820342 0.000013242 2 6 0.009455332 -0.002390971 0.001183774 3 6 -0.002811746 -0.001198220 0.001119281 4 6 0.001402187 0.002114444 -0.000828760 5 1 -0.000687445 0.000032717 -0.000471243 6 1 0.000149260 -0.000042185 0.000457061 7 6 0.000573861 -0.000251811 -0.000003316 8 1 -0.000010031 -0.000018635 0.000374282 9 1 0.000125536 -0.000098879 -0.000290918 10 6 0.001012754 0.000078130 -0.001360311 11 1 -0.000174616 0.000364623 0.000367986 12 1 -0.000592432 -0.000136561 0.000190354 13 1 0.000059719 0.000149552 -0.000101423 14 1 0.000051956 -0.000274775 0.000010787 15 1 0.000332453 -0.000453357 -0.000452046 16 1 0.000331630 0.000305587 -0.000208752 ------------------------------------------------------------------- Cartesian Forces: Max 0.009455332 RMS 0.002084534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009555649 RMS 0.001110938 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 12 14 15 16 19 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08955 0.00148 0.01082 0.01113 0.01421 Eigenvalues --- 0.01630 0.01904 0.02255 0.02976 0.03198 Eigenvalues --- 0.03473 0.03552 0.03780 0.04340 0.04443 Eigenvalues --- 0.04968 0.05210 0.05409 0.05968 0.06614 Eigenvalues --- 0.07702 0.08123 0.08847 0.09693 0.10341 Eigenvalues --- 0.10739 0.12943 0.16235 0.31403 0.31788 Eigenvalues --- 0.32010 0.32554 0.34060 0.34534 0.37053 Eigenvalues --- 0.37523 0.37551 0.40850 0.43587 0.46688 Eigenvalues --- 0.60599 0.93243 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D40 D42 1 0.57979 0.55565 0.20095 0.18452 -0.17632 D25 D3 D6 A14 R1 1 0.17514 -0.17147 -0.14461 -0.13529 -0.12043 RFO step: Lambda0=3.325162611D-07 Lambda=-4.12520864D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01943760 RMS(Int)= 0.00019987 Iteration 2 RMS(Cart)= 0.00023203 RMS(Int)= 0.00005560 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59338 0.00956 0.00000 0.02369 0.02373 2.61710 R2 2.64297 0.00008 0.00000 -0.00177 -0.00173 2.64124 R3 2.08193 0.00052 0.00000 0.00008 0.00008 2.08201 R4 4.03114 0.00024 0.00000 -0.03143 -0.03145 3.99969 R5 2.07654 0.00027 0.00000 0.00025 0.00025 2.07678 R6 2.07981 0.00025 0.00000 0.00051 0.00051 2.08032 R7 2.61552 -0.00195 0.00000 -0.00663 -0.00662 2.60890 R8 3.98207 0.00117 0.00000 0.02549 0.02548 4.00755 R9 2.07705 0.00014 0.00000 -0.00046 -0.00046 2.07659 R10 2.08008 0.00001 0.00000 -0.00011 -0.00011 2.07997 R11 2.08243 -0.00028 0.00000 -0.00008 -0.00008 2.08235 R12 2.07826 0.00010 0.00000 0.00119 0.00119 2.07945 R13 2.07703 0.00019 0.00000 0.00136 0.00136 2.07839 R14 2.61121 0.00092 0.00000 0.00207 0.00202 2.61324 R15 2.07922 0.00027 0.00000 -0.00073 -0.00073 2.07849 R16 2.07795 0.00027 0.00000 -0.00007 -0.00007 2.07788 A1 2.11669 -0.00088 0.00000 -0.00385 -0.00387 2.11281 A2 2.08680 0.00099 0.00000 0.00205 0.00203 2.08882 A3 2.06738 -0.00015 0.00000 -0.00011 -0.00014 2.06724 A4 1.71657 -0.00048 0.00000 0.01486 0.01479 1.73136 A5 2.09915 0.00046 0.00000 -0.00504 -0.00509 2.09406 A6 2.12167 -0.00033 0.00000 -0.00393 -0.00401 2.11767 A7 1.77404 0.00031 0.00000 0.00037 0.00046 1.77449 A8 1.55099 -0.00016 0.00000 0.00179 0.00183 1.55283 A9 1.99927 -0.00002 0.00000 0.00237 0.00232 2.00159 A10 1.74374 0.00076 0.00000 -0.00684 -0.00691 1.73683 A11 2.08949 -0.00042 0.00000 0.00458 0.00458 2.09406 A12 2.11679 0.00029 0.00000 0.00048 0.00032 2.11712 A13 1.77056 -0.00003 0.00000 0.00257 0.00263 1.77319 A14 1.56363 -0.00094 0.00000 -0.01501 -0.01502 1.54862 A15 1.99916 0.00020 0.00000 0.00286 0.00282 2.00198 A16 2.11289 0.00063 0.00000 0.00071 0.00067 2.11356 A17 2.06652 -0.00034 0.00000 -0.00184 -0.00185 2.06467 A18 2.08788 -0.00026 0.00000 0.00305 0.00304 2.09092 A19 1.56181 -0.00056 0.00000 0.00836 0.00848 1.57029 A20 1.58722 0.00059 0.00000 0.00440 0.00450 1.59171 A21 1.91342 -0.00008 0.00000 0.00205 0.00181 1.91523 A22 2.01282 0.00000 0.00000 -0.00092 -0.00099 2.01183 A23 2.09844 0.00039 0.00000 -0.00364 -0.00366 2.09478 A24 2.09623 -0.00036 0.00000 -0.00144 -0.00145 2.09478 A25 1.92163 0.00059 0.00000 -0.00060 -0.00082 1.92081 A26 1.59339 -0.00012 0.00000 -0.01427 -0.01418 1.57922 A27 1.58261 -0.00081 0.00000 -0.00203 -0.00192 1.58069 A28 2.08825 -0.00019 0.00000 0.00459 0.00456 2.09281 A29 2.09513 0.00030 0.00000 -0.00173 -0.00175 2.09338 A30 2.00901 0.00002 0.00000 0.00484 0.00476 2.01377 D1 -1.05094 0.00039 0.00000 0.00273 0.00279 -1.04814 D2 -2.94948 0.00017 0.00000 -0.00584 -0.00578 -2.95526 D3 0.58661 -0.00017 0.00000 0.01342 0.01341 0.60002 D4 1.91999 0.00006 0.00000 -0.01037 -0.01034 1.90965 D5 0.02144 -0.00015 0.00000 -0.01894 -0.01891 0.00253 D6 -2.72565 -0.00050 0.00000 0.00032 0.00028 -2.72537 D7 0.00148 -0.00027 0.00000 -0.00490 -0.00488 -0.00340 D8 2.95171 -0.00010 0.00000 0.00686 0.00684 2.95855 D9 -2.97129 -0.00006 0.00000 0.00785 0.00788 -2.96341 D10 -0.02106 0.00011 0.00000 0.01960 0.01959 -0.00146 D11 3.08966 -0.00053 0.00000 -0.03140 -0.03140 3.05826 D12 -1.18079 -0.00053 0.00000 -0.03222 -0.03221 -1.21300 D13 0.95863 -0.00069 0.00000 -0.03137 -0.03138 0.92725 D14 -1.03980 -0.00010 0.00000 -0.03156 -0.03154 -1.07134 D15 0.97294 -0.00011 0.00000 -0.03237 -0.03235 0.94059 D16 3.11236 -0.00027 0.00000 -0.03152 -0.03152 3.08084 D17 0.96469 -0.00013 0.00000 -0.02872 -0.02873 0.93596 D18 2.97742 -0.00014 0.00000 -0.02953 -0.02954 2.94788 D19 -1.16635 -0.00030 0.00000 -0.02868 -0.02871 -1.19505 D20 1.04223 -0.00039 0.00000 -0.00093 -0.00096 1.04128 D21 -1.90569 -0.00055 0.00000 -0.01229 -0.01231 -1.91800 D22 2.95111 -0.00007 0.00000 -0.00060 -0.00063 2.95048 D23 0.00319 -0.00024 0.00000 -0.01196 -0.01199 -0.00880 D24 -0.62635 0.00019 0.00000 0.02118 0.02119 -0.60517 D25 2.70891 0.00003 0.00000 0.00981 0.00983 2.71874 D26 -0.85578 -0.00053 0.00000 -0.03110 -0.03109 -0.88687 D27 -2.99128 -0.00042 0.00000 -0.02958 -0.02960 -3.02088 D28 1.28245 -0.00041 0.00000 -0.03403 -0.03405 1.24840 D29 -3.00754 -0.00034 0.00000 -0.03447 -0.03444 -3.04198 D30 1.14015 -0.00024 0.00000 -0.03295 -0.03295 1.10720 D31 -0.86931 -0.00023 0.00000 -0.03740 -0.03740 -0.90671 D32 1.26879 -0.00034 0.00000 -0.03431 -0.03425 1.23453 D33 -0.86671 -0.00024 0.00000 -0.03280 -0.03277 -0.89948 D34 -2.87617 -0.00022 0.00000 -0.03724 -0.03721 -2.91338 D35 -0.05815 -0.00080 0.00000 0.03339 0.03342 -0.02474 D36 1.75089 -0.00065 0.00000 0.01736 0.01733 1.76822 D37 -1.85711 -0.00034 0.00000 0.03723 0.03728 -1.81982 D38 -1.82706 -0.00022 0.00000 0.02330 0.02336 -1.80370 D39 -0.01802 -0.00007 0.00000 0.00727 0.00727 -0.01075 D40 2.65717 0.00024 0.00000 0.02715 0.02722 2.68440 D41 1.74160 -0.00029 0.00000 0.03960 0.03958 1.78118 D42 -2.73255 -0.00014 0.00000 0.02357 0.02350 -2.70905 D43 -0.05736 0.00017 0.00000 0.04345 0.04345 -0.01391 Item Value Threshold Converged? Maximum Force 0.009556 0.000450 NO RMS Force 0.001111 0.000300 NO Maximum Displacement 0.080810 0.001800 NO RMS Displacement 0.019428 0.001200 NO Predicted change in Energy=-2.127771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.140003 0.459990 0.094482 2 6 0 -1.789347 0.191270 0.241112 3 6 0 -2.759391 2.844701 0.239697 4 6 0 -3.617711 1.773501 0.092069 5 1 0 -3.829020 -0.349524 -0.195004 6 1 0 -4.665570 1.947701 -0.201032 7 6 0 -1.053372 1.220789 -1.455412 8 1 0 -0.022280 0.994534 -1.144711 9 1 0 -1.512684 0.483956 -2.130506 10 6 0 -1.508928 2.526407 -1.443282 11 1 0 -0.842536 3.336739 -1.113078 12 1 0 -2.321833 2.830323 -2.118457 13 1 0 -3.119954 3.866521 0.056889 14 1 0 -1.409499 -0.825092 0.066482 15 1 0 -1.868721 2.779373 0.883064 16 1 0 -1.146368 0.819472 0.876583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384912 0.000000 3 C 2.419256 2.825187 0.000000 4 C 1.397685 2.422516 1.380572 0.000000 5 H 1.101753 2.154744 3.396490 2.152742 0.000000 6 H 2.151271 3.398999 2.152294 1.101935 2.444810 7 C 2.708324 2.116545 2.901893 3.045657 3.429101 8 H 3.397283 2.385008 3.582105 3.881178 4.147253 9 H 2.756685 2.405572 3.570050 3.321732 3.131496 10 C 3.048804 2.892867 2.120705 2.714984 3.900257 11 H 3.874563 3.553063 2.397172 3.405538 4.832233 12 H 3.344396 3.579904 2.398449 2.771750 4.010326 13 H 3.406798 3.913045 1.098881 2.151681 4.282670 14 H 2.155659 1.098987 3.914025 3.410212 2.479642 15 H 2.759993 2.667711 1.100673 2.167122 3.846427 16 H 2.171518 1.100856 2.666275 2.762820 3.116324 6 7 8 9 10 6 H 0.000000 7 C 3.892280 0.000000 8 H 4.833135 1.100399 0.000000 9 H 3.975689 1.099837 1.858436 0.000000 10 C 3.441289 1.382865 2.155435 2.154970 0.000000 11 H 4.168554 2.153808 2.481883 3.102036 1.099887 12 H 3.154147 2.153886 3.099395 2.481997 1.099565 13 H 2.477362 3.682080 4.391780 4.337022 2.577174 14 H 4.285084 2.574610 2.588900 2.559493 3.677202 15 H 3.112765 2.926167 3.272135 3.804906 2.367558 16 H 3.849537 2.368102 2.319450 3.047842 2.902904 11 12 13 14 15 11 H 0.000000 12 H 1.858915 0.000000 13 H 2.614598 2.538274 0.000000 14 H 4.362756 4.355270 4.993694 0.000000 15 H 2.312638 3.035957 1.852036 3.724226 0.000000 16 H 3.222995 3.794142 3.721754 1.852050 2.088792 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 1.242047 0.722730 -0.284574 2 6 0 0.352730 1.417278 0.518358 3 6 0 0.413458 -1.407240 0.508816 4 6 0 1.269195 -0.674683 -0.289340 5 1 0 1.816907 1.261393 -1.054793 6 1 0 1.864173 -1.182938 -1.065187 7 6 0 -1.465577 0.665571 -0.261680 8 1 0 -2.023903 1.217783 0.509171 9 1 0 -1.310410 1.206219 -1.206807 10 6 0 -1.445081 -0.717030 -0.244064 11 1 0 -1.979087 -1.263404 0.547178 12 1 0 -1.286600 -1.275495 -1.177897 13 1 0 0.321253 -2.492581 0.363643 14 1 0 0.221623 2.500079 0.383730 15 1 0 0.114573 -1.049454 1.505880 16 1 0 0.060836 1.038643 1.509982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3793768 3.8566836 2.4560591 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 142.2076301199 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998073 -0.000572 0.001032 -0.062042 Ang= -7.12 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) = 0.111680153104 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 0.003122533 -0.000306195 0.000234591 2 6 -0.002976211 0.000395335 -0.000656617 3 6 0.000875142 0.001557152 0.000054158 4 6 -0.000523628 -0.001903410 -0.000451357 5 1 0.000152915 -0.000014107 0.000267560 6 1 0.000035378 0.000181514 0.000170328 7 6 0.000067993 -0.000554914 0.000510837 8 1 -0.000021426 0.000065495 -0.000093336 9 1 0.000125900 0.000131313 0.000000408 10 6 -0.000288357 -0.000021806 -0.000265635 11 1 -0.000042055 0.000235099 0.000049577 12 1 -0.000053521 0.000144461 0.000014779 13 1 0.000028124 0.000103063 -0.000009141 14 1 -0.000188893 0.000088555 -0.000055767 15 1 0.000026083 0.000000161 0.000117313 16 1 -0.000339977 -0.000101716 0.000112302 ------------------------------------------------------------------- Cartesian Forces: Max 0.003122533 RMS 0.000761931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003231690 RMS 0.000413884 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 14 15 16 18 19 20 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08943 0.00040 0.00753 0.01107 0.01167 Eigenvalues --- 0.01698 0.01877 0.02302 0.02989 0.03186 Eigenvalues --- 0.03481 0.03565 0.03764 0.04365 0.04517 Eigenvalues --- 0.04982 0.05204 0.05415 0.05999 0.06617 Eigenvalues --- 0.07741 0.08092 0.08867 0.09791 0.10376 Eigenvalues --- 0.10733 0.13016 0.16248 0.31409 0.31790 Eigenvalues --- 0.32023 0.32615 0.34062 0.34536 0.37229 Eigenvalues --- 0.37530 0.37557 0.41340 0.43640 0.48890 Eigenvalues --- 0.60988 0.93232 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D40 D42 1 -0.58291 -0.55324 -0.19967 -0.18361 0.17775 D25 D3 D6 A14 R1 1 -0.17306 0.17232 0.14304 0.13661 0.11725 RFO step: Lambda0=4.490850947D-08 Lambda=-1.92923392D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05558571 RMS(Int)= 0.00173396 Iteration 2 RMS(Cart)= 0.00214093 RMS(Int)= 0.00055470 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00055470 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61710 -0.00323 0.00000 -0.01952 -0.01917 2.59793 R2 2.64124 -0.00013 0.00000 -0.00202 -0.00148 2.63976 R3 2.08201 -0.00016 0.00000 0.00012 0.00012 2.08213 R4 3.99969 -0.00002 0.00000 -0.04490 -0.04520 3.95449 R5 2.07678 -0.00014 0.00000 0.00132 0.00132 2.07811 R6 2.08032 -0.00019 0.00000 0.00150 0.00150 2.08182 R7 2.60890 0.00145 0.00000 0.00835 0.00856 2.61746 R8 4.00755 -0.00028 0.00000 0.05474 0.05467 4.06222 R9 2.07659 0.00009 0.00000 -0.00189 -0.00189 2.07470 R10 2.07997 0.00009 0.00000 -0.00053 -0.00053 2.07944 R11 2.08235 -0.00005 0.00000 -0.00039 -0.00039 2.08197 R12 2.07945 -0.00006 0.00000 0.00157 0.00157 2.08103 R13 2.07839 -0.00014 0.00000 0.00102 0.00102 2.07941 R14 2.61324 0.00040 0.00000 0.00046 -0.00009 2.61315 R15 2.07849 0.00016 0.00000 -0.00188 -0.00188 2.07660 R16 2.07788 0.00007 0.00000 -0.00070 -0.00070 2.07717 A1 2.11281 0.00035 0.00000 0.00796 0.00751 2.12032 A2 2.08882 -0.00029 0.00000 -0.00783 -0.00764 2.08119 A3 2.06724 -0.00004 0.00000 -0.00260 -0.00248 2.06476 A4 1.73136 0.00021 0.00000 0.02397 0.02292 1.75428 A5 2.09406 -0.00012 0.00000 -0.00431 -0.00425 2.08981 A6 2.11767 -0.00009 0.00000 -0.00716 -0.00775 2.10992 A7 1.77449 -0.00003 0.00000 -0.00057 0.00010 1.77459 A8 1.55283 0.00004 0.00000 0.01607 0.01632 1.56914 A9 2.00159 0.00012 0.00000 -0.00454 -0.00480 1.99679 A10 1.73683 -0.00048 0.00000 -0.03066 -0.03149 1.70534 A11 2.09406 0.00029 0.00000 0.00888 0.00920 2.10327 A12 2.11712 -0.00020 0.00000 -0.00304 -0.00384 2.11328 A13 1.77319 0.00012 0.00000 0.00975 0.01021 1.78340 A14 1.54862 0.00026 0.00000 -0.01241 -0.01235 1.53627 A15 2.00198 -0.00005 0.00000 0.00764 0.00753 2.00951 A16 2.11356 0.00009 0.00000 0.00709 0.00652 2.12008 A17 2.06467 0.00017 0.00000 0.00741 0.00768 2.07234 A18 2.09092 -0.00024 0.00000 -0.01352 -0.01326 2.07766 A19 1.57029 0.00023 0.00000 0.03645 0.03752 1.60780 A20 1.59171 -0.00024 0.00000 -0.01436 -0.01322 1.57849 A21 1.91523 0.00014 0.00000 0.01611 0.01337 1.92860 A22 2.01183 0.00001 0.00000 -0.01220 -0.01240 1.99943 A23 2.09478 -0.00008 0.00000 -0.00449 -0.00487 2.08991 A24 2.09478 0.00002 0.00000 -0.00041 -0.00041 2.09437 A25 1.92081 -0.00022 0.00000 -0.00829 -0.01063 1.91018 A26 1.57922 -0.00022 0.00000 -0.02948 -0.02842 1.55080 A27 1.58069 0.00030 0.00000 -0.00249 -0.00142 1.57927 A28 2.09281 0.00027 0.00000 0.01457 0.01456 2.10737 A29 2.09338 -0.00010 0.00000 -0.00248 -0.00277 2.09060 A30 2.01377 -0.00011 0.00000 0.00526 0.00486 2.01863 D1 -1.04814 -0.00001 0.00000 0.00024 0.00078 -1.04737 D2 -2.95526 -0.00007 0.00000 -0.01347 -0.01308 -2.96834 D3 0.60002 0.00015 0.00000 0.03279 0.03268 0.63270 D4 1.90965 0.00012 0.00000 -0.01576 -0.01539 1.89426 D5 0.00253 0.00006 0.00000 -0.02947 -0.02925 -0.02672 D6 -2.72537 0.00028 0.00000 0.01679 0.01652 -2.70885 D7 -0.00340 0.00007 0.00000 0.01765 0.01768 0.01428 D8 2.95855 0.00013 0.00000 0.02242 0.02235 2.98089 D9 -2.96341 -0.00003 0.00000 0.03401 0.03424 -2.92917 D10 -0.00146 0.00004 0.00000 0.03878 0.03891 0.03744 D11 3.05826 0.00003 0.00000 -0.08665 -0.08642 2.97183 D12 -1.21300 0.00005 0.00000 -0.09815 -0.09828 -1.31128 D13 0.92725 0.00000 0.00000 -0.10081 -0.10124 0.82601 D14 -1.07134 -0.00003 0.00000 -0.08297 -0.08266 -1.15400 D15 0.94059 -0.00002 0.00000 -0.09447 -0.09451 0.84608 D16 3.08084 -0.00007 0.00000 -0.09713 -0.09748 2.98336 D17 0.93596 0.00010 0.00000 -0.08413 -0.08393 0.85203 D18 2.94788 0.00012 0.00000 -0.09563 -0.09578 2.85210 D19 -1.19505 0.00006 0.00000 -0.09830 -0.09875 -1.29380 D20 1.04128 0.00008 0.00000 -0.00869 -0.00891 1.03237 D21 -1.91800 -0.00003 0.00000 -0.01570 -0.01573 -1.93372 D22 2.95048 0.00002 0.00000 -0.01402 -0.01428 2.93620 D23 -0.00880 -0.00009 0.00000 -0.02103 -0.02110 -0.02990 D24 -0.60517 0.00011 0.00000 0.02582 0.02581 -0.57936 D25 2.71874 0.00001 0.00000 0.01881 0.01899 2.73773 D26 -0.88687 0.00031 0.00000 -0.08565 -0.08515 -0.97202 D27 -3.02088 0.00016 0.00000 -0.08668 -0.08665 -3.10753 D28 1.24840 0.00027 0.00000 -0.09146 -0.09130 1.15710 D29 -3.04198 0.00012 0.00000 -0.08754 -0.08718 -3.12916 D30 1.10720 -0.00002 0.00000 -0.08857 -0.08867 1.01853 D31 -0.90671 0.00009 0.00000 -0.09335 -0.09332 -1.00003 D32 1.23453 0.00011 0.00000 -0.09338 -0.09287 1.14166 D33 -0.89948 -0.00003 0.00000 -0.09440 -0.09437 -0.99384 D34 -2.91338 0.00008 0.00000 -0.09919 -0.09902 -3.01240 D35 -0.02474 0.00051 0.00000 0.11709 0.11724 0.09250 D36 1.76822 0.00022 0.00000 0.08175 0.08147 1.84969 D37 -1.81982 0.00033 0.00000 0.12707 0.12749 -1.69233 D38 -1.80370 0.00018 0.00000 0.06284 0.06328 -1.74042 D39 -0.01075 -0.00012 0.00000 0.02749 0.02752 0.01677 D40 2.68440 0.00000 0.00000 0.07281 0.07354 2.75793 D41 1.78118 0.00031 0.00000 0.10972 0.10941 1.89059 D42 -2.70905 0.00002 0.00000 0.07438 0.07364 -2.63541 D43 -0.01391 0.00013 0.00000 0.11970 0.11966 0.10576 Item Value Threshold Converged? Maximum Force 0.003232 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.207069 0.001800 NO RMS Displacement 0.055506 0.001200 NO Predicted change in Energy=-1.205884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.144439 0.474025 0.077335 2 6 0 -1.807817 0.182992 0.214182 3 6 0 -2.746812 2.860762 0.265714 4 6 0 -3.611662 1.790059 0.110357 5 1 0 -3.837139 -0.318206 -0.249065 6 1 0 -4.662782 1.985798 -0.155432 7 6 0 -1.021148 1.222607 -1.422716 8 1 0 0.013030 1.060199 -1.080942 9 1 0 -1.403108 0.450545 -2.107449 10 6 0 -1.533506 2.506022 -1.472957 11 1 0 -0.915027 3.369249 -1.190322 12 1 0 -2.389088 2.727143 -2.126646 13 1 0 -3.096094 3.888127 0.098779 14 1 0 -1.449579 -0.838779 0.021931 15 1 0 -1.834295 2.770332 0.873988 16 1 0 -1.167750 0.769785 0.892139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374767 0.000000 3 C 2.426954 2.838101 0.000000 4 C 1.396902 2.418120 1.385101 0.000000 5 H 1.101817 2.141015 3.399948 2.150536 0.000000 6 H 2.155227 3.396696 2.147991 1.101730 2.449262 7 C 2.705346 2.092626 2.917579 3.063181 3.417802 8 H 3.413915 2.400484 3.559809 3.884622 4.173227 9 H 2.793934 2.371780 3.639586 3.404508 3.157384 10 C 3.021179 2.884121 2.149635 2.708915 3.844594 11 H 3.867759 3.594710 2.394585 3.384885 4.798128 12 H 3.241085 3.505718 2.422645 2.716063 3.859575 13 H 3.414512 3.924411 1.097882 2.160517 4.285251 14 H 2.144545 1.099687 3.927957 3.404881 2.458633 15 H 2.761188 2.670276 1.100392 2.168664 3.848598 16 H 2.158397 1.101652 2.694072 2.761313 3.100276 6 7 8 9 10 6 H 0.000000 7 C 3.930644 0.000000 8 H 4.855566 1.101232 0.000000 9 H 4.097907 1.100378 1.852253 0.000000 10 C 3.434949 1.382819 2.153103 2.155126 0.000000 11 H 4.126815 2.161791 2.490977 3.098092 1.098890 12 H 3.099187 2.151838 3.105217 2.481013 1.099194 13 H 2.477497 3.704773 4.365268 4.421607 2.611943 14 H 4.281864 2.553404 2.638498 2.489733 3.664618 15 H 3.110553 2.886435 3.187305 3.802144 2.380857 16 H 3.845951 2.363280 2.317677 3.025695 2.956682 11 12 13 14 15 11 H 0.000000 12 H 1.860607 0.000000 13 H 2.586129 2.607730 0.000000 14 H 4.411667 4.267887 5.006052 0.000000 15 H 2.337761 3.051797 1.855411 3.728229 0.000000 16 H 3.340318 3.799471 3.751264 1.850451 2.108743 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 1.102887 0.899715 -0.294182 2 6 0 0.125070 1.454385 0.497147 3 6 0 0.637123 -1.337008 0.524501 4 6 0 1.363617 -0.472539 -0.277625 5 1 0 1.562250 1.509186 -1.088871 6 1 0 2.045462 -0.891332 -1.034928 7 6 0 -1.561008 0.435720 -0.208931 8 1 0 -2.189060 0.825882 0.607179 9 1 0 -1.561615 1.051461 -1.120903 10 6 0 -1.307845 -0.921243 -0.291079 11 1 0 -1.739375 -1.618492 0.440484 12 1 0 -1.009786 -1.363846 -1.252063 13 1 0 0.717729 -2.423509 0.388992 14 1 0 -0.169108 2.503177 0.346140 15 1 0 0.253056 -1.015380 1.504251 16 1 0 -0.068618 1.068674 1.510730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3689269 3.8654140 2.4541681 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 142.2120481894 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996883 -0.002995 -0.001002 -0.078835 Ang= -9.05 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) = 0.112103086766 A.U. after 14 cycles NFock= 13 Conv=0.26D-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 -0.008301665 0.001523114 -0.002539840 2 6 0.008613857 -0.002769527 0.004413951 3 6 -0.001497175 -0.006596504 -0.001290126 4 6 0.001946716 0.006930612 0.000856937 5 1 -0.001175630 -0.000130395 0.000657878 6 1 -0.000209020 -0.000731537 -0.000368038 7 6 0.001807786 0.001288715 -0.002700477 8 1 -0.000360753 0.000169883 0.000620623 9 1 -0.000966571 0.000074261 0.000165030 10 6 -0.001436869 -0.000932152 0.001499855 11 1 0.000242480 -0.000187929 0.000286454 12 1 0.000594367 0.000709217 -0.000625305 13 1 -0.000352126 -0.000340541 0.000115501 14 1 0.000598421 0.000056957 -0.000528233 15 1 -0.000143181 0.000494526 -0.000011315 16 1 0.000639362 0.000441301 -0.000552894 ------------------------------------------------------------------- Cartesian Forces: Max 0.008613857 RMS 0.002516490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009512257 RMS 0.001300154 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 16 17 18 19 20 21 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08968 0.00165 0.00480 0.01152 0.01203 Eigenvalues --- 0.01731 0.01888 0.02300 0.02998 0.03179 Eigenvalues --- 0.03455 0.03610 0.03778 0.04380 0.04553 Eigenvalues --- 0.05079 0.05230 0.05483 0.06092 0.06629 Eigenvalues --- 0.07622 0.07985 0.08677 0.09798 0.10427 Eigenvalues --- 0.10891 0.13081 0.16252 0.31417 0.31790 Eigenvalues --- 0.32032 0.32650 0.34064 0.34543 0.37436 Eigenvalues --- 0.37538 0.37641 0.41579 0.43720 0.50442 Eigenvalues --- 0.61110 0.93198 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D40 D42 1 -0.57514 -0.55446 -0.20375 -0.18623 0.17987 D25 D3 D6 A14 R7 1 -0.17295 0.17231 0.14392 0.14045 0.11742 RFO step: Lambda0=1.159357019D-06 Lambda=-8.10214179D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03411586 RMS(Int)= 0.00069640 Iteration 2 RMS(Cart)= 0.00079865 RMS(Int)= 0.00023633 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00023633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59793 0.00951 0.00000 0.01065 0.01079 2.60873 R2 2.63976 0.00040 0.00000 0.00031 0.00057 2.64033 R3 2.08213 0.00064 0.00000 0.00019 0.00019 2.08232 R4 3.95449 0.00114 0.00000 0.06244 0.06229 4.01678 R5 2.07811 0.00023 0.00000 -0.00142 -0.00142 2.07669 R6 2.08182 0.00027 0.00000 -0.00170 -0.00170 2.08012 R7 2.61746 -0.00533 0.00000 -0.00380 -0.00367 2.61379 R8 4.06222 -0.00046 0.00000 -0.06626 -0.06628 3.99594 R9 2.07470 -0.00022 0.00000 0.00180 0.00180 2.07649 R10 2.07944 -0.00017 0.00000 0.00109 0.00109 2.08053 R11 2.08197 0.00016 0.00000 0.00003 0.00003 2.08200 R12 2.08103 -0.00017 0.00000 -0.00191 -0.00191 2.07911 R13 2.07941 0.00018 0.00000 -0.00164 -0.00164 2.07777 R14 2.61315 -0.00068 0.00000 0.00060 0.00034 2.61349 R15 2.07660 0.00006 0.00000 0.00260 0.00260 2.07920 R16 2.07717 0.00005 0.00000 0.00113 0.00113 2.07830 A1 2.12032 -0.00113 0.00000 -0.00260 -0.00280 2.11752 A2 2.08119 0.00137 0.00000 0.00499 0.00500 2.08619 A3 2.06476 -0.00020 0.00000 0.00142 0.00140 2.06616 A4 1.75428 -0.00084 0.00000 -0.01818 -0.01839 1.73589 A5 2.08981 0.00053 0.00000 0.00367 0.00358 2.09338 A6 2.10992 0.00015 0.00000 0.00760 0.00697 2.11689 A7 1.77459 0.00006 0.00000 -0.00001 0.00014 1.77473 A8 1.56914 -0.00043 0.00000 -0.02339 -0.02327 1.54587 A9 1.99679 -0.00016 0.00000 0.00724 0.00698 2.00377 A10 1.70534 0.00189 0.00000 0.02660 0.02639 1.73173 A11 2.10327 -0.00113 0.00000 -0.00792 -0.00790 2.09537 A12 2.11328 0.00080 0.00000 0.00038 -0.00033 2.11295 A13 1.78340 -0.00055 0.00000 -0.00703 -0.00693 1.77647 A14 1.53627 -0.00058 0.00000 0.01829 0.01836 1.55463 A15 2.00951 0.00007 0.00000 -0.00614 -0.00627 2.00324 A16 2.12008 -0.00026 0.00000 -0.00556 -0.00571 2.11437 A17 2.07234 -0.00070 0.00000 -0.00487 -0.00479 2.06755 A18 2.07766 0.00096 0.00000 0.00920 0.00924 2.08690 A19 1.60780 -0.00090 0.00000 -0.03245 -0.03211 1.57570 A20 1.57849 0.00086 0.00000 -0.00217 -0.00174 1.57675 A21 1.92860 -0.00039 0.00000 -0.00736 -0.00827 1.92033 A22 1.99943 0.00034 0.00000 0.01362 0.01324 2.01268 A23 2.08991 0.00025 0.00000 0.00388 0.00354 2.09345 A24 2.09437 -0.00036 0.00000 0.00286 0.00265 2.09702 A25 1.91018 0.00046 0.00000 0.00816 0.00743 1.91761 A26 1.55080 0.00048 0.00000 0.02279 0.02323 1.57403 A27 1.57927 -0.00058 0.00000 0.01504 0.01535 1.59462 A28 2.10737 -0.00085 0.00000 -0.01292 -0.01312 2.09426 A29 2.09060 0.00077 0.00000 0.00194 0.00154 2.09214 A30 2.01863 -0.00008 0.00000 -0.00697 -0.00751 2.01112 D1 -1.04737 0.00027 0.00000 0.01101 0.01111 -1.03626 D2 -2.96834 0.00055 0.00000 0.02183 0.02190 -2.94644 D3 0.63270 -0.00073 0.00000 -0.02627 -0.02641 0.60629 D4 1.89426 0.00047 0.00000 0.03349 0.03362 1.92789 D5 -0.02672 0.00075 0.00000 0.04430 0.04441 0.01770 D6 -2.70885 -0.00053 0.00000 -0.00379 -0.00390 -2.71275 D7 0.01428 -0.00014 0.00000 -0.01155 -0.01151 0.00277 D8 2.98089 0.00000 0.00000 -0.01876 -0.01867 2.96222 D9 -2.92917 -0.00051 0.00000 -0.03422 -0.03418 -2.96335 D10 0.03744 -0.00038 0.00000 -0.04143 -0.04134 -0.00390 D11 2.97183 -0.00039 0.00000 0.03951 0.03960 3.01144 D12 -1.31128 -0.00003 0.00000 0.05223 0.05225 -1.25903 D13 0.82601 -0.00013 0.00000 0.05257 0.05237 0.87838 D14 -1.15400 -0.00010 0.00000 0.03673 0.03681 -1.11719 D15 0.84608 0.00026 0.00000 0.04944 0.04946 0.89554 D16 2.98336 0.00016 0.00000 0.04978 0.04958 3.03294 D17 0.85203 -0.00035 0.00000 0.03883 0.03881 0.89084 D18 2.85210 0.00001 0.00000 0.05155 0.05146 2.90356 D19 -1.29380 -0.00009 0.00000 0.05189 0.05158 -1.24222 D20 1.03237 0.00015 0.00000 0.01555 0.01563 1.04800 D21 -1.93372 0.00018 0.00000 0.02416 0.02427 -1.90946 D22 2.93620 0.00036 0.00000 0.02212 0.02206 2.95826 D23 -0.02990 0.00039 0.00000 0.03073 0.03070 0.00080 D24 -0.57936 -0.00045 0.00000 -0.02227 -0.02218 -0.60155 D25 2.73773 -0.00042 0.00000 -0.01366 -0.01355 2.72418 D26 -0.97202 -0.00122 0.00000 0.04325 0.04338 -0.92864 D27 -3.10753 -0.00059 0.00000 0.04633 0.04630 -3.06122 D28 1.15710 -0.00052 0.00000 0.05358 0.05352 1.21062 D29 -3.12916 -0.00050 0.00000 0.04457 0.04473 -3.08443 D30 1.01853 0.00013 0.00000 0.04765 0.04765 1.06617 D31 -1.00003 0.00020 0.00000 0.05490 0.05486 -0.94517 D32 1.14166 -0.00041 0.00000 0.04724 0.04756 1.18922 D33 -0.99384 0.00022 0.00000 0.05032 0.05048 -0.94336 D34 -3.01240 0.00029 0.00000 0.05757 0.05770 -2.95471 D35 0.09250 -0.00144 0.00000 -0.06346 -0.06341 0.02909 D36 1.84969 -0.00093 0.00000 -0.03545 -0.03560 1.81409 D37 -1.69233 -0.00139 0.00000 -0.08861 -0.08843 -1.78076 D38 -1.74042 -0.00016 0.00000 -0.01918 -0.01900 -1.75943 D39 0.01677 0.00035 0.00000 0.00882 0.00881 0.02557 D40 2.75793 -0.00011 0.00000 -0.04433 -0.04403 2.71390 D41 1.89059 -0.00080 0.00000 -0.06972 -0.06986 1.82073 D42 -2.63541 -0.00029 0.00000 -0.04172 -0.04205 -2.67746 D43 0.10576 -0.00075 0.00000 -0.09487 -0.09489 0.01087 Item Value Threshold Converged? Maximum Force 0.009512 0.000450 NO RMS Force 0.001300 0.000300 NO Maximum Displacement 0.131289 0.001800 NO RMS Displacement 0.034093 0.001200 NO Predicted change in Energy=-4.441379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.144149 0.461992 0.091934 2 6 0 -1.800905 0.178295 0.236623 3 6 0 -2.746298 2.845996 0.242109 4 6 0 -3.613143 1.778123 0.095971 5 1 0 -3.840960 -0.341496 -0.196307 6 1 0 -4.660180 1.963311 -0.192582 7 6 0 -1.038387 1.231016 -1.445181 8 1 0 -0.009524 1.033286 -1.109288 9 1 0 -1.466002 0.475693 -2.120128 10 6 0 -1.524943 2.525570 -1.454056 11 1 0 -0.875418 3.359367 -1.148301 12 1 0 -2.348370 2.796619 -2.130844 13 1 0 -3.102595 3.871381 0.071607 14 1 0 -1.431856 -0.839515 0.048144 15 1 0 -1.851530 2.768332 0.878889 16 1 0 -1.152956 0.792693 0.880307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380480 0.000000 3 C 2.421635 2.830271 0.000000 4 C 1.397202 2.421454 1.383160 0.000000 5 H 1.101917 2.149288 3.398617 2.151769 0.000000 6 H 2.152500 3.397934 2.151984 1.101745 2.446072 7 C 2.718153 2.125588 2.893453 3.050221 3.447738 8 H 3.405170 2.398235 3.549948 3.872145 4.171746 9 H 2.776613 2.398933 3.582968 3.349274 3.163749 10 C 3.044711 2.905899 2.114559 2.705890 3.894346 11 H 3.883311 3.590788 2.386835 3.397600 4.837057 12 H 3.320314 3.572147 2.406593 2.756028 3.977188 13 H 3.409703 3.919249 1.098832 2.154758 4.285474 14 H 2.151228 1.098935 3.917700 3.407687 2.472157 15 H 2.758508 2.668962 1.100968 2.167200 3.845115 16 H 2.166967 1.100751 2.676209 2.763834 3.109799 6 7 8 9 10 6 H 0.000000 7 C 3.901621 0.000000 8 H 4.830517 1.100219 0.000000 9 H 4.016368 1.099509 1.858503 0.000000 10 C 3.425954 1.382998 2.154593 2.156182 0.000000 11 H 4.145696 2.155127 2.482327 3.099808 1.100266 12 H 3.129813 2.153439 3.102115 2.483019 1.099791 13 H 2.477216 3.678740 4.360778 4.360371 2.574459 14 H 4.282038 2.583009 2.621080 2.536205 3.686335 15 H 3.112013 2.902730 3.218108 3.794592 2.368169 16 H 3.849943 2.369209 2.307339 3.033331 2.930953 11 12 13 14 15 11 H 0.000000 12 H 1.857865 0.000000 13 H 2.590493 2.564129 0.000000 14 H 4.401331 4.336986 4.998446 0.000000 15 H 2.326288 3.050597 1.852994 3.725966 0.000000 16 H 3.283305 3.809431 3.732748 1.853209 2.095509 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 1.274336 0.663540 -0.289227 2 6 0 0.426412 1.408497 0.505624 3 6 0 0.341763 -1.420481 0.517918 4 6 0 1.235296 -0.733105 -0.283483 5 1 0 1.877107 1.167525 -1.061811 6 1 0 1.805226 -1.277476 -1.053342 7 6 0 -1.442684 0.726547 -0.242406 8 1 0 -1.967642 1.275349 0.553657 9 1 0 -1.282348 1.288373 -1.173837 10 6 0 -1.469404 -0.656068 -0.260995 11 1 0 -2.035350 -1.205597 0.506017 12 1 0 -1.319631 -1.194125 -1.208415 13 1 0 0.203849 -2.502594 0.385849 14 1 0 0.344389 2.493771 0.353606 15 1 0 0.056516 -1.036618 1.509590 16 1 0 0.123564 1.057810 1.504100 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3748867 3.8570371 2.4526408 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 142.1869029235 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994849 0.003813 0.000735 0.101298 Ang= 11.64 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) = 0.111677308284 A.U. after 14 cycles NFock= 13 Conv=0.15D-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 -0.001128026 -0.000172361 -0.000227623 2 6 0.001234219 -0.000044288 0.000311597 3 6 -0.000716901 -0.001254171 0.000194906 4 6 0.000758428 0.001488677 -0.000167223 5 1 -0.000171280 0.000035715 -0.000132323 6 1 -0.000090721 -0.000100874 0.000222652 7 6 -0.000079760 0.000051897 0.000238485 8 1 -0.000055318 -0.000053855 -0.000135806 9 1 -0.000092574 0.000090960 0.000028686 10 6 0.000276388 -0.000278778 -0.000493865 11 1 -0.000073061 -0.000012616 0.000292494 12 1 -0.000039899 0.000106107 0.000094917 13 1 0.000008523 -0.000096186 -0.000183108 14 1 0.000154974 0.000074389 0.000064878 15 1 -0.000026643 0.000186459 -0.000027975 16 1 0.000041652 -0.000021074 -0.000080693 ------------------------------------------------------------------- Cartesian Forces: Max 0.001488677 RMS 0.000427617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001236680 RMS 0.000210338 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 14 15 16 18 19 20 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08952 0.00149 0.01010 0.01170 0.01224 Eigenvalues --- 0.01686 0.01918 0.02308 0.02983 0.03194 Eigenvalues --- 0.03424 0.03600 0.03771 0.04380 0.04547 Eigenvalues --- 0.05108 0.05209 0.05428 0.06101 0.06630 Eigenvalues --- 0.07538 0.07964 0.08572 0.09843 0.10374 Eigenvalues --- 0.10920 0.13104 0.16257 0.31418 0.31790 Eigenvalues --- 0.32033 0.32658 0.34064 0.34549 0.37459 Eigenvalues --- 0.37538 0.37701 0.41644 0.43761 0.50833 Eigenvalues --- 0.61244 0.93226 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D40 D42 1 0.57673 0.54999 0.20193 0.18693 -0.18082 D3 D25 D6 A14 R7 1 -0.17512 0.17318 -0.14722 -0.13959 -0.12151 RFO step: Lambda0=1.198569564D-07 Lambda=-5.30976298D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01481638 RMS(Int)= 0.00011732 Iteration 2 RMS(Cart)= 0.00014329 RMS(Int)= 0.00003749 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60873 0.00124 0.00000 0.00312 0.00313 2.61186 R2 2.64033 0.00022 0.00000 0.00115 0.00118 2.64151 R3 2.08232 0.00012 0.00000 -0.00015 -0.00015 2.08217 R4 4.01678 -0.00013 0.00000 -0.01514 -0.01515 4.00163 R5 2.07669 -0.00003 0.00000 -0.00011 -0.00011 2.07657 R6 2.08012 -0.00003 0.00000 -0.00001 -0.00001 2.08011 R7 2.61379 -0.00123 0.00000 -0.00369 -0.00367 2.61012 R8 3.99594 0.00004 0.00000 0.01089 0.01089 4.00682 R9 2.07649 -0.00006 0.00000 0.00009 0.00009 2.07658 R10 2.08053 -0.00005 0.00000 -0.00055 -0.00055 2.07997 R11 2.08200 0.00001 0.00000 0.00026 0.00026 2.08225 R12 2.07911 -0.00008 0.00000 -0.00004 -0.00004 2.07907 R13 2.07777 -0.00004 0.00000 0.00029 0.00029 2.07806 R14 2.61349 -0.00022 0.00000 -0.00043 -0.00046 2.61303 R15 2.07920 0.00003 0.00000 -0.00027 -0.00027 2.07893 R16 2.07830 0.00000 0.00000 -0.00045 -0.00045 2.07786 A1 2.11752 -0.00025 0.00000 -0.00346 -0.00348 2.11404 A2 2.08619 0.00028 0.00000 0.00341 0.00342 2.08961 A3 2.06616 -0.00004 0.00000 -0.00040 -0.00040 2.06577 A4 1.73589 -0.00015 0.00000 -0.00260 -0.00268 1.73321 A5 2.09338 0.00011 0.00000 0.00139 0.00140 2.09479 A6 2.11689 0.00002 0.00000 -0.00067 -0.00067 2.11622 A7 1.77473 0.00000 0.00000 -0.00101 -0.00095 1.77378 A8 1.54587 0.00004 0.00000 0.00658 0.00659 1.55247 A9 2.00377 -0.00008 0.00000 -0.00185 -0.00186 2.00191 A10 1.73173 0.00016 0.00000 0.00107 0.00101 1.73275 A11 2.09537 -0.00015 0.00000 -0.00098 -0.00097 2.09439 A12 2.11295 0.00018 0.00000 0.00419 0.00419 2.11714 A13 1.77647 -0.00012 0.00000 -0.00337 -0.00332 1.77315 A14 1.55463 -0.00009 0.00000 -0.00301 -0.00302 1.55162 A15 2.00324 -0.00001 0.00000 -0.00104 -0.00106 2.00219 A16 2.11437 0.00009 0.00000 0.00095 0.00094 2.11530 A17 2.06755 -0.00015 0.00000 -0.00167 -0.00167 2.06588 A18 2.08690 0.00007 0.00000 0.00133 0.00133 2.08823 A19 1.57570 -0.00009 0.00000 -0.00149 -0.00141 1.57428 A20 1.57675 0.00013 0.00000 0.00950 0.00957 1.58633 A21 1.92033 -0.00002 0.00000 -0.00186 -0.00204 1.91829 A22 2.01268 0.00001 0.00000 -0.00137 -0.00138 2.01129 A23 2.09345 0.00007 0.00000 0.00143 0.00144 2.09489 A24 2.09702 -0.00008 0.00000 -0.00263 -0.00262 2.09439 A25 1.91761 0.00006 0.00000 0.00176 0.00158 1.91919 A26 1.57403 -0.00004 0.00000 -0.00074 -0.00067 1.57336 A27 1.59462 -0.00019 0.00000 -0.01029 -0.01021 1.58441 A28 2.09426 -0.00006 0.00000 0.00018 0.00019 2.09444 A29 2.09214 0.00014 0.00000 0.00232 0.00232 2.09446 A30 2.01112 -0.00002 0.00000 0.00146 0.00143 2.01255 D1 -1.03626 -0.00004 0.00000 -0.00956 -0.00951 -1.04577 D2 -2.94644 0.00003 0.00000 -0.00713 -0.00709 -2.95353 D3 0.60629 -0.00008 0.00000 -0.00349 -0.00348 0.60281 D4 1.92789 -0.00006 0.00000 -0.01256 -0.01254 1.91535 D5 0.01770 0.00001 0.00000 -0.01013 -0.01012 0.00758 D6 -2.71275 -0.00010 0.00000 -0.00649 -0.00651 -2.71926 D7 0.00277 -0.00001 0.00000 -0.00195 -0.00195 0.00082 D8 2.96222 0.00007 0.00000 0.00201 0.00199 2.96421 D9 -2.96335 -0.00002 0.00000 0.00064 0.00065 -2.96269 D10 -0.00390 0.00006 0.00000 0.00460 0.00459 0.00070 D11 3.01144 0.00001 0.00000 0.02968 0.02968 3.04112 D12 -1.25903 0.00002 0.00000 0.02838 0.02837 -1.23065 D13 0.87838 -0.00001 0.00000 0.02921 0.02920 0.90758 D14 -1.11719 0.00007 0.00000 0.02991 0.02991 -1.08727 D15 0.89554 0.00008 0.00000 0.02861 0.02860 0.92414 D16 3.03294 0.00004 0.00000 0.02944 0.02943 3.06238 D17 0.89084 -0.00001 0.00000 0.02937 0.02937 0.92021 D18 2.90356 0.00000 0.00000 0.02807 0.02806 2.93162 D19 -1.24222 -0.00003 0.00000 0.02889 0.02889 -1.21333 D20 1.04800 0.00000 0.00000 -0.00557 -0.00562 1.04238 D21 -1.90946 -0.00006 0.00000 -0.00927 -0.00930 -1.91876 D22 2.95826 -0.00009 0.00000 -0.00932 -0.00934 2.94891 D23 0.00080 -0.00015 0.00000 -0.01301 -0.01302 -0.01223 D24 -0.60155 -0.00004 0.00000 -0.00354 -0.00355 -0.60510 D25 2.72418 -0.00010 0.00000 -0.00724 -0.00723 2.71695 D26 -0.92864 -0.00018 0.00000 0.02475 0.02475 -0.90389 D27 -3.06122 -0.00012 0.00000 0.02446 0.02447 -3.03675 D28 1.21062 -0.00009 0.00000 0.02317 0.02318 1.23380 D29 -3.08443 -0.00004 0.00000 0.02654 0.02654 -3.05789 D30 1.06617 0.00003 0.00000 0.02626 0.02626 1.09243 D31 -0.94517 0.00005 0.00000 0.02497 0.02497 -0.92020 D32 1.18922 0.00000 0.00000 0.02855 0.02854 1.21776 D33 -0.94336 0.00007 0.00000 0.02827 0.02826 -0.91510 D34 -2.95471 0.00009 0.00000 0.02698 0.02697 -2.92773 D35 0.02909 -0.00020 0.00000 -0.03094 -0.03094 -0.00185 D36 1.81409 -0.00024 0.00000 -0.03061 -0.03063 1.78346 D37 -1.78076 -0.00007 0.00000 -0.02035 -0.02032 -1.80108 D38 -1.75943 -0.00010 0.00000 -0.02854 -0.02851 -1.78794 D39 0.02557 -0.00015 0.00000 -0.02820 -0.02820 -0.00263 D40 2.71390 0.00002 0.00000 -0.01794 -0.01789 2.69601 D41 1.82073 -0.00009 0.00000 -0.02154 -0.02157 1.79916 D42 -2.67746 -0.00013 0.00000 -0.02121 -0.02126 -2.69871 D43 0.01087 0.00004 0.00000 -0.01095 -0.01095 -0.00007 Item Value Threshold Converged? Maximum Force 0.001237 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.052673 0.001800 NO RMS Displacement 0.014819 0.001200 NO Predicted change in Energy=-2.703059D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.140575 0.460589 0.091540 2 6 0 -1.793881 0.186365 0.238246 3 6 0 -2.754353 2.845989 0.241749 4 6 0 -3.614636 1.775571 0.093852 5 1 0 -3.833713 -0.345134 -0.199011 6 1 0 -4.662988 1.954630 -0.194317 7 6 0 -1.047328 1.223456 -1.450306 8 1 0 -0.016540 1.008482 -1.131415 9 1 0 -1.493875 0.479626 -2.126005 10 6 0 -1.515089 2.524692 -1.448442 11 1 0 -0.857268 3.345270 -1.125648 12 1 0 -2.333499 2.815748 -2.122617 13 1 0 -3.113584 3.868641 0.061001 14 1 0 -1.416984 -0.830067 0.058413 15 1 0 -1.861960 2.778175 0.882467 16 1 0 -1.150944 0.808626 0.879390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382138 0.000000 3 C 2.421129 2.827741 0.000000 4 C 1.397826 2.421069 1.381216 0.000000 5 H 1.101838 2.152811 3.397433 2.152011 0.000000 6 H 2.152118 3.397888 2.151177 1.101882 2.444715 7 C 2.709417 2.117571 2.899930 3.046362 3.433679 8 H 3.399324 2.389726 3.571782 3.877628 4.156015 9 H 2.762153 2.401185 3.576973 3.332396 3.141397 10 C 3.045369 2.896621 2.120319 2.710711 3.895253 11 H 3.875104 3.565969 2.391231 3.399150 4.830835 12 H 3.331762 3.574705 2.401720 2.763334 3.992753 13 H 3.408296 3.915633 1.098878 2.152458 4.282766 14 H 2.153522 1.098875 3.916064 3.408853 2.478307 15 H 2.762540 2.671541 1.100674 2.167718 3.848696 16 H 2.168057 1.100746 2.669898 2.760767 3.113094 6 7 8 9 10 6 H 0.000000 7 C 3.896808 0.000000 8 H 4.833510 1.100195 0.000000 9 H 3.993786 1.099662 1.857799 0.000000 10 C 3.436142 1.382757 2.155237 2.154492 0.000000 11 H 4.157495 2.154906 2.483432 3.101274 1.100124 12 H 3.144262 2.154445 3.101127 2.482427 1.099555 13 H 2.475738 3.681095 4.381100 4.346478 2.576781 14 H 4.284267 2.574847 2.599461 2.548115 3.678946 15 H 3.111824 2.919350 3.254705 3.803908 2.370172 16 H 3.847158 2.368607 2.317358 3.042736 2.914839 11 12 13 14 15 11 H 0.000000 12 H 1.858386 0.000000 13 H 2.602501 2.546626 0.000000 14 H 4.375926 4.346132 4.995629 0.000000 15 H 2.315930 3.042087 1.852157 3.727798 0.000000 16 H 3.246689 3.799871 3.726313 1.852051 2.093962 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 1.246446 0.712417 -0.287129 2 6 0 0.367447 1.417108 0.513543 3 6 0 0.400071 -1.410444 0.512233 4 6 0 1.262281 -0.685320 -0.286858 5 1 0 1.826692 1.242253 -1.059551 6 1 0 1.854912 -1.202299 -1.058651 7 6 0 -1.462513 0.676534 -0.252553 8 1 0 -2.014239 1.221759 0.527676 9 1 0 -1.311867 1.227514 -1.192225 10 6 0 -1.448124 -0.706148 -0.251897 11 1 0 -1.986449 -1.261516 0.530438 12 1 0 -1.286128 -1.254779 -1.190929 13 1 0 0.299329 -2.495257 0.368828 14 1 0 0.243969 2.500063 0.373944 15 1 0 0.102192 -1.048219 1.507996 16 1 0 0.077943 1.045603 1.508437 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762579 3.8605082 2.4557777 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 142.2125075589 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 -0.000806 0.000072 -0.018565 Ang= -2.13 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) = 0.111656479546 A.U. after 12 cycles NFock= 11 Conv=0.48D-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 0.000209158 0.000271134 0.000086174 2 6 -0.000376162 -0.000131459 0.000024868 3 6 0.000287476 0.000524316 0.000069154 4 6 -0.000319164 -0.000725380 -0.000157412 5 1 0.000107648 -0.000041417 0.000097046 6 1 -0.000011372 -0.000004724 0.000017263 7 6 0.000065443 -0.000118065 -0.000084007 8 1 0.000037185 0.000052917 0.000037239 9 1 -0.000005491 0.000001869 -0.000052648 10 6 0.000030100 0.000081176 0.000015399 11 1 0.000026679 0.000041977 -0.000023361 12 1 -0.000011206 0.000046164 -0.000045643 13 1 -0.000030758 0.000048483 0.000039958 14 1 -0.000049169 -0.000029613 -0.000047701 15 1 0.000061964 -0.000050071 -0.000012821 16 1 -0.000022333 0.000032692 0.000036491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725380 RMS 0.000170234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000618541 RMS 0.000091602 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 14 15 16 18 19 20 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08976 0.00153 0.01043 0.01191 0.01253 Eigenvalues --- 0.01670 0.01845 0.02375 0.03047 0.03111 Eigenvalues --- 0.03462 0.03613 0.03767 0.04373 0.04593 Eigenvalues --- 0.05055 0.05188 0.05487 0.06118 0.06666 Eigenvalues --- 0.07608 0.07997 0.08518 0.09905 0.10407 Eigenvalues --- 0.11012 0.13152 0.16286 0.31418 0.31791 Eigenvalues --- 0.32045 0.32677 0.34078 0.34555 0.37497 Eigenvalues --- 0.37539 0.38026 0.41694 0.43918 0.51373 Eigenvalues --- 0.61603 0.93249 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D40 D42 1 -0.57685 -0.55281 -0.19955 -0.18781 0.18070 D3 D25 D6 A14 R7 1 0.17617 -0.16850 0.14562 0.13649 0.11821 RFO step: Lambda0=2.807792288D-08 Lambda=-4.04719797D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00153498 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61186 -0.00033 0.00000 -0.00052 -0.00052 2.61134 R2 2.64151 -0.00021 0.00000 -0.00084 -0.00084 2.64067 R3 2.08217 -0.00006 0.00000 -0.00002 -0.00002 2.08215 R4 4.00163 0.00017 0.00000 0.00307 0.00307 4.00470 R5 2.07657 0.00002 0.00000 0.00002 0.00002 2.07659 R6 2.08011 0.00003 0.00000 0.00008 0.00008 2.08019 R7 2.61012 0.00062 0.00000 0.00160 0.00160 2.61172 R8 4.00682 0.00007 0.00000 -0.00205 -0.00205 4.00478 R9 2.07658 0.00005 0.00000 0.00000 0.00000 2.07657 R10 2.07997 0.00005 0.00000 0.00018 0.00018 2.08016 R11 2.08225 0.00001 0.00000 -0.00006 -0.00006 2.08219 R12 2.07907 0.00004 0.00000 0.00008 0.00008 2.07915 R13 2.07806 0.00003 0.00000 0.00001 0.00001 2.07807 R14 2.61303 0.00016 0.00000 0.00027 0.00027 2.61330 R15 2.07893 0.00004 0.00000 0.00018 0.00018 2.07912 R16 2.07786 0.00005 0.00000 0.00021 0.00021 2.07806 A1 2.11404 0.00012 0.00000 0.00109 0.00108 2.11513 A2 2.08961 -0.00017 0.00000 -0.00190 -0.00190 2.08771 A3 2.06577 0.00005 0.00000 0.00091 0.00091 2.06668 A4 1.73321 0.00010 0.00000 0.00074 0.00073 1.73394 A5 2.09479 -0.00004 0.00000 -0.00039 -0.00039 2.09440 A6 2.11622 -0.00002 0.00000 -0.00028 -0.00028 2.11594 A7 1.77378 0.00000 0.00000 0.00039 0.00039 1.77417 A8 1.55247 -0.00005 0.00000 -0.00146 -0.00146 1.55101 A9 2.00191 0.00004 0.00000 0.00079 0.00079 2.00270 A10 1.73275 0.00002 0.00000 0.00144 0.00145 1.73419 A11 2.09439 0.00004 0.00000 -0.00001 -0.00001 2.09439 A12 2.11714 -0.00006 0.00000 -0.00119 -0.00119 2.11595 A13 1.77315 0.00002 0.00000 0.00083 0.00083 1.77398 A14 1.55162 -0.00004 0.00000 -0.00073 -0.00073 1.55089 A15 2.00219 0.00001 0.00000 0.00053 0.00053 2.00272 A16 2.11530 -0.00009 0.00000 -0.00047 -0.00047 2.11483 A17 2.06588 0.00004 0.00000 0.00043 0.00043 2.06631 A18 2.08823 0.00005 0.00000 0.00028 0.00028 2.08852 A19 1.57428 0.00003 0.00000 -0.00042 -0.00042 1.57387 A20 1.58633 0.00000 0.00000 -0.00015 -0.00015 1.58618 A21 1.91829 0.00000 0.00000 0.00034 0.00034 1.91863 A22 2.01129 0.00003 0.00000 0.00058 0.00058 2.01187 A23 2.09489 -0.00004 0.00000 -0.00064 -0.00064 2.09424 A24 2.09439 0.00000 0.00000 0.00019 0.00019 2.09459 A25 1.91919 -0.00006 0.00000 -0.00021 -0.00021 1.91898 A26 1.57336 0.00000 0.00000 0.00090 0.00090 1.57426 A27 1.58441 0.00006 0.00000 0.00130 0.00131 1.58572 A28 2.09444 0.00004 0.00000 -0.00036 -0.00036 2.09408 A29 2.09446 -0.00002 0.00000 -0.00016 -0.00016 2.09430 A30 2.01255 -0.00002 0.00000 -0.00032 -0.00032 2.01223 D1 -1.04577 0.00004 0.00000 0.00271 0.00271 -1.04305 D2 -2.95353 0.00000 0.00000 0.00190 0.00190 -2.95164 D3 0.60281 0.00003 0.00000 0.00138 0.00138 0.60419 D4 1.91535 0.00007 0.00000 0.00344 0.00344 1.91879 D5 0.00758 0.00003 0.00000 0.00263 0.00263 0.01021 D6 -2.71926 0.00006 0.00000 0.00211 0.00211 -2.71715 D7 0.00082 -0.00001 0.00000 -0.00108 -0.00108 -0.00026 D8 2.96421 0.00003 0.00000 0.00054 0.00054 2.96474 D9 -2.96269 -0.00001 0.00000 -0.00151 -0.00151 -2.96421 D10 0.00070 0.00002 0.00000 0.00010 0.00010 0.00079 D11 3.04112 -0.00002 0.00000 -0.00264 -0.00264 3.03848 D12 -1.23065 0.00001 0.00000 -0.00207 -0.00207 -1.23272 D13 0.90758 0.00000 0.00000 -0.00184 -0.00184 0.90574 D14 -1.08727 -0.00004 0.00000 -0.00266 -0.00266 -1.08994 D15 0.92414 -0.00001 0.00000 -0.00210 -0.00210 0.92204 D16 3.06238 -0.00001 0.00000 -0.00186 -0.00186 3.06051 D17 0.92021 0.00000 0.00000 -0.00215 -0.00215 0.91806 D18 2.93162 0.00003 0.00000 -0.00158 -0.00158 2.93005 D19 -1.21333 0.00002 0.00000 -0.00135 -0.00135 -1.21467 D20 1.04238 0.00001 0.00000 0.00049 0.00049 1.04287 D21 -1.91876 -0.00003 0.00000 -0.00116 -0.00116 -1.91992 D22 2.94891 0.00006 0.00000 0.00246 0.00246 2.95137 D23 -0.01223 0.00003 0.00000 0.00081 0.00081 -0.01142 D24 -0.60510 0.00005 0.00000 0.00070 0.00070 -0.60439 D25 2.71695 0.00002 0.00000 -0.00094 -0.00094 2.71601 D26 -0.90389 0.00008 0.00000 0.00023 0.00023 -0.90366 D27 -3.03675 0.00005 0.00000 0.00028 0.00028 -3.03647 D28 1.23380 0.00007 0.00000 0.00058 0.00058 1.23438 D29 -3.05789 0.00002 0.00000 -0.00055 -0.00055 -3.05844 D30 1.09243 -0.00001 0.00000 -0.00050 -0.00050 1.09194 D31 -0.92020 0.00001 0.00000 -0.00020 -0.00020 -0.92040 D32 1.21776 0.00001 0.00000 -0.00099 -0.00099 1.21677 D33 -0.91510 -0.00001 0.00000 -0.00094 -0.00094 -0.91604 D34 -2.92773 0.00001 0.00000 -0.00065 -0.00065 -2.92838 D35 -0.00185 0.00005 0.00000 0.00060 0.00060 -0.00125 D36 1.78346 0.00003 0.00000 0.00141 0.00141 1.78488 D37 -1.80108 0.00002 0.00000 -0.00082 -0.00082 -1.80190 D38 -1.78794 0.00002 0.00000 0.00121 0.00121 -1.78672 D39 -0.00263 0.00001 0.00000 0.00203 0.00203 -0.00060 D40 2.69601 -0.00001 0.00000 -0.00021 -0.00020 2.69581 D41 1.79916 0.00004 0.00000 0.00074 0.00074 1.79990 D42 -2.69871 0.00003 0.00000 0.00156 0.00156 -2.69716 D43 -0.00007 0.00001 0.00000 -0.00068 -0.00068 -0.00075 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.007107 0.001800 NO RMS Displacement 0.001535 0.001200 NO Predicted change in Energy=-2.009499D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.141168 0.460573 0.092766 2 6 0 -1.794829 0.185345 0.238234 3 6 0 -2.754082 2.846025 0.240371 4 6 0 -3.615263 1.775074 0.093650 5 1 0 -3.833903 -0.346389 -0.195250 6 1 0 -4.664015 1.953966 -0.193029 7 6 0 -1.046659 1.224468 -1.450389 8 1 0 -0.016169 1.010252 -1.129879 9 1 0 -1.492163 0.480606 -2.126752 10 6 0 -1.514766 2.525732 -1.448614 11 1 0 -0.856669 3.346339 -1.126128 12 1 0 -2.332158 2.816842 -2.124178 13 1 0 -3.113621 3.868777 0.060823 14 1 0 -1.419216 -0.831417 0.057516 15 1 0 -1.861499 2.777152 0.880879 16 1 0 -1.151036 0.807314 0.878877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381862 0.000000 3 C 2.421157 2.828319 0.000000 4 C 1.397383 2.421182 1.382062 0.000000 5 H 1.101827 2.151389 3.398130 2.152178 0.000000 6 H 2.151967 3.397976 2.152081 1.101848 2.445551 7 C 2.711426 2.119194 2.898863 3.047121 3.436814 8 H 3.400386 2.390781 3.569848 3.877558 4.158016 9 H 2.765118 2.402487 3.576439 3.333674 3.146167 10 C 3.047280 2.898500 2.119236 2.711854 3.898512 11 H 3.877149 3.568405 2.391194 3.400967 4.833911 12 H 3.334867 3.576939 2.402075 2.765936 3.997753 13 H 3.408464 3.916422 1.098875 2.153210 4.283923 14 H 2.153045 1.098885 3.916489 3.408478 2.475855 15 H 2.761379 2.671124 1.100771 2.167851 3.847719 16 H 2.167677 1.100790 2.670915 2.761440 3.111680 6 7 8 9 10 6 H 0.000000 7 C 3.898511 0.000000 8 H 4.834332 1.100239 0.000000 9 H 3.996338 1.099668 1.858182 0.000000 10 C 3.438195 1.382901 2.155010 2.154744 0.000000 11 H 4.159960 2.154897 2.482692 3.101214 1.100221 12 H 3.148246 2.154566 3.101001 2.482659 1.099664 13 H 2.476826 3.680824 4.379857 4.346759 2.576530 14 H 4.283673 2.576672 2.601959 2.549069 3.680762 15 H 3.112075 2.917122 3.251204 3.802154 2.368538 16 H 3.847702 2.368627 2.316076 3.042517 2.915900 11 12 13 14 15 11 H 0.000000 12 H 1.858371 0.000000 13 H 2.603004 2.547839 0.000000 14 H 4.378484 4.347764 4.996283 0.000000 15 H 2.315542 3.041950 1.852551 3.727642 0.000000 16 H 3.248592 3.801525 3.727399 1.852565 2.094045 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 1.255041 0.699135 -0.286348 2 6 0 0.383122 1.414105 0.512474 3 6 0 0.384149 -1.414214 0.511967 4 6 0 1.255586 -0.698247 -0.286836 5 1 0 1.842467 1.223888 -1.056794 6 1 0 1.844160 -1.221662 -1.057347 7 6 0 -1.456162 0.691067 -0.252531 8 1 0 -2.001365 1.241508 0.528683 9 1 0 -1.300734 1.240478 -1.192350 10 6 0 -1.456032 -0.691833 -0.251618 11 1 0 -2.000703 -1.241183 0.530707 12 1 0 -1.301181 -1.242181 -1.190980 13 1 0 0.272999 -2.498166 0.369769 14 1 0 0.271573 2.498117 0.370963 15 1 0 0.089885 -1.047464 1.507256 16 1 0 0.088669 1.046580 1.507442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769360 3.8577291 2.4539776 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 142.1983319522 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000162 0.000061 0.005241 Ang= 0.60 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) = 0.111654796581 A.U. after 11 cycles NFock= 10 Conv=0.53D-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 0.000006531 -0.000061493 -0.000077860 2 6 0.000090738 0.000039124 0.000009892 3 6 -0.000086401 -0.000134343 -0.000056556 4 6 0.000092374 0.000154056 0.000027356 5 1 -0.000053176 0.000008408 0.000023530 6 1 0.000025700 0.000028819 -0.000003319 7 6 0.000015510 -0.000114550 0.000043487 8 1 -0.000011787 0.000001295 0.000005516 9 1 0.000003714 0.000015551 0.000014336 10 6 -0.000075006 0.000047273 0.000006152 11 1 -0.000018908 0.000009104 -0.000004567 12 1 0.000009330 0.000019506 0.000021508 13 1 -0.000001808 -0.000005380 -0.000004661 14 1 0.000005123 0.000008921 -0.000014271 15 1 -0.000009257 0.000008484 0.000004527 16 1 0.000007323 -0.000024775 0.000004930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154056 RMS 0.000048485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179168 RMS 0.000028802 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 14 15 16 18 19 20 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08932 -0.00198 0.00949 0.01184 0.01238 Eigenvalues --- 0.01646 0.01891 0.02456 0.03092 0.03124 Eigenvalues --- 0.03479 0.03647 0.03769 0.04377 0.04622 Eigenvalues --- 0.05020 0.05230 0.05507 0.06141 0.06660 Eigenvalues --- 0.07694 0.08149 0.08532 0.10177 0.10507 Eigenvalues --- 0.11031 0.13331 0.16347 0.31419 0.31792 Eigenvalues --- 0.32050 0.32684 0.34097 0.34557 0.37505 Eigenvalues --- 0.37542 0.38701 0.41780 0.44256 0.52060 Eigenvalues --- 0.61942 0.93303 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D42 D40 1 -0.56694 -0.55699 -0.19511 0.18783 -0.18610 D3 D25 D6 A14 R7 1 0.18083 -0.17292 0.15101 0.13311 0.11966 RFO step: Lambda0=2.650072682D-08 Lambda=-1.98516223D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08110339 RMS(Int)= 0.00344371 Iteration 2 RMS(Cart)= 0.00427382 RMS(Int)= 0.00109950 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00109949 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61134 0.00007 0.00000 -0.00321 -0.00270 2.60864 R2 2.64067 0.00006 0.00000 0.00955 0.01036 2.65103 R3 2.08215 0.00002 0.00000 0.00317 0.00317 2.08533 R4 4.00470 -0.00006 0.00000 0.07013 0.06970 4.07440 R5 2.07659 0.00000 0.00000 -0.00033 -0.00033 2.07626 R6 2.08019 -0.00001 0.00000 -0.00379 -0.00379 2.07640 R7 2.61172 -0.00018 0.00000 -0.02802 -0.02767 2.58405 R8 4.00478 -0.00006 0.00000 -0.05108 -0.05121 3.95357 R9 2.07657 0.00000 0.00000 0.00165 0.00165 2.07822 R10 2.08016 -0.00001 0.00000 0.00075 0.00075 2.08091 R11 2.08219 -0.00002 0.00000 -0.00113 -0.00113 2.08107 R12 2.07915 -0.00001 0.00000 -0.00242 -0.00242 2.07673 R13 2.07807 -0.00002 0.00000 -0.00470 -0.00470 2.07337 R14 2.61330 0.00008 0.00000 -0.00217 -0.00300 2.61030 R15 2.07912 -0.00001 0.00000 0.00103 0.00103 2.08015 R16 2.07806 -0.00001 0.00000 -0.00251 -0.00251 2.07556 A1 2.11513 -0.00002 0.00000 0.00776 0.00712 2.12224 A2 2.08771 0.00006 0.00000 0.01726 0.01718 2.10489 A3 2.06668 -0.00003 0.00000 -0.01808 -0.01834 2.04834 A4 1.73394 -0.00004 0.00000 0.00680 0.00434 1.73829 A5 2.09440 0.00002 0.00000 -0.00816 -0.00796 2.08643 A6 2.11594 0.00000 0.00000 0.01348 0.01347 2.12941 A7 1.77417 0.00000 0.00000 -0.01565 -0.01404 1.76013 A8 1.55101 0.00003 0.00000 -0.02317 -0.02290 1.52810 A9 2.00270 -0.00001 0.00000 0.00758 0.00710 2.00979 A10 1.73419 -0.00001 0.00000 -0.01082 -0.01252 1.72167 A11 2.09439 -0.00001 0.00000 -0.00358 -0.00317 2.09122 A12 2.11595 0.00001 0.00000 0.00696 0.00685 2.12281 A13 1.77398 0.00000 0.00000 -0.00001 0.00120 1.77517 A14 1.55089 0.00001 0.00000 0.02059 0.02059 1.57148 A15 2.00272 0.00000 0.00000 -0.00659 -0.00673 1.99598 A16 2.11483 0.00005 0.00000 0.00933 0.00877 2.12360 A17 2.06631 0.00001 0.00000 0.00351 0.00366 2.06997 A18 2.08852 -0.00006 0.00000 -0.01113 -0.01087 2.07764 A19 1.57387 -0.00001 0.00000 -0.00119 0.00113 1.57499 A20 1.58618 0.00000 0.00000 -0.05666 -0.05433 1.53184 A21 1.91863 0.00001 0.00000 0.01807 0.01269 1.93133 A22 2.01187 0.00000 0.00000 0.00791 0.00717 2.01905 A23 2.09424 0.00001 0.00000 -0.00430 -0.00414 2.09010 A24 2.09459 -0.00001 0.00000 0.01294 0.01318 2.10777 A25 1.91898 0.00000 0.00000 -0.01068 -0.01588 1.90309 A26 1.57426 0.00000 0.00000 -0.02447 -0.02251 1.55175 A27 1.58572 -0.00001 0.00000 0.04707 0.04918 1.63490 A28 2.09408 0.00000 0.00000 0.00100 0.00117 2.09525 A29 2.09430 0.00002 0.00000 0.00715 0.00737 2.10167 A30 2.01223 -0.00002 0.00000 -0.01398 -0.01395 1.99828 D1 -1.04305 -0.00001 0.00000 0.04735 0.04870 -0.99435 D2 -2.95164 0.00001 0.00000 0.06489 0.06579 -2.88585 D3 0.60419 -0.00001 0.00000 0.02688 0.02691 0.63110 D4 1.91879 0.00000 0.00000 0.09073 0.09171 2.01050 D5 0.01021 0.00002 0.00000 0.10827 0.10880 0.11900 D6 -2.71715 0.00001 0.00000 0.07026 0.06992 -2.64724 D7 -0.00026 0.00001 0.00000 0.01189 0.01151 0.01126 D8 2.96474 0.00000 0.00000 0.02179 0.02087 2.98561 D9 -2.96421 -0.00001 0.00000 -0.03449 -0.03363 -2.99784 D10 0.00079 -0.00002 0.00000 -0.02459 -0.02427 -0.02348 D11 3.03848 0.00000 0.00000 -0.16066 -0.16063 2.87785 D12 -1.23272 0.00000 0.00000 -0.15337 -0.15338 -1.38610 D13 0.90574 -0.00001 0.00000 -0.15965 -0.15961 0.74614 D14 -1.08994 0.00000 0.00000 -0.17222 -0.17228 -1.26221 D15 0.92204 0.00000 0.00000 -0.16494 -0.16503 0.75702 D16 3.06051 -0.00001 0.00000 -0.17122 -0.17126 2.88926 D17 0.91806 -0.00001 0.00000 -0.17069 -0.17055 0.74752 D18 2.93005 -0.00001 0.00000 -0.16341 -0.16330 2.76675 D19 -1.21467 -0.00002 0.00000 -0.16968 -0.16953 -1.38420 D20 1.04287 0.00001 0.00000 0.03203 0.03062 1.07349 D21 -1.91992 0.00001 0.00000 0.02052 0.01977 -1.90015 D22 2.95137 0.00000 0.00000 0.02343 0.02260 2.97397 D23 -0.01142 0.00000 0.00000 0.01191 0.01175 0.00033 D24 -0.60439 0.00000 0.00000 0.01281 0.01250 -0.59189 D25 2.71601 0.00000 0.00000 0.00129 0.00165 2.71765 D26 -0.90366 -0.00001 0.00000 -0.13847 -0.13788 -1.04154 D27 -3.03647 -0.00002 0.00000 -0.12653 -0.12651 3.12020 D28 1.23438 0.00000 0.00000 -0.11261 -0.11213 1.12225 D29 -3.05844 0.00000 0.00000 -0.13077 -0.13048 3.09427 D30 1.09194 0.00000 0.00000 -0.11883 -0.11911 0.97282 D31 -0.92040 0.00001 0.00000 -0.10491 -0.10473 -1.02513 D32 1.21677 0.00000 0.00000 -0.12851 -0.12829 1.08848 D33 -0.91604 -0.00001 0.00000 -0.11657 -0.11692 -1.03296 D34 -2.92838 0.00001 0.00000 -0.10265 -0.10254 -3.03092 D35 -0.00125 -0.00001 0.00000 0.16767 0.16775 0.16650 D36 1.78488 -0.00001 0.00000 0.13025 0.12971 1.91458 D37 -1.80190 0.00000 0.00000 0.11189 0.11258 -1.68932 D38 -1.78672 0.00000 0.00000 0.15920 0.15991 -1.62681 D39 -0.00060 0.00000 0.00000 0.12179 0.12187 0.12127 D40 2.69581 0.00001 0.00000 0.10343 0.10475 2.80055 D41 1.79990 -0.00001 0.00000 0.11501 0.11432 1.91423 D42 -2.69716 -0.00001 0.00000 0.07759 0.07628 -2.62088 D43 -0.00075 0.00000 0.00000 0.05923 0.05915 0.05840 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.290869 0.001800 NO RMS Displacement 0.080896 0.001200 NO Predicted change in Energy=-5.725111D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.155432 0.464112 0.084466 2 6 0 -1.821637 0.137819 0.226323 3 6 0 -2.715406 2.837861 0.239614 4 6 0 -3.591399 1.797443 0.098188 5 1 0 -3.898918 -0.309965 -0.171973 6 1 0 -4.638491 2.012461 -0.166621 7 6 0 -0.999247 1.263937 -1.418125 8 1 0 0.010530 1.143829 -1.001432 9 1 0 -1.338242 0.459360 -2.082610 10 6 0 -1.569574 2.520400 -1.481818 11 1 0 -0.974226 3.409674 -1.224055 12 1 0 -2.409206 2.716113 -2.162304 13 1 0 -3.063462 3.870126 0.088839 14 1 0 -1.481996 -0.875923 -0.026918 15 1 0 -1.809648 2.749907 0.859644 16 1 0 -1.150861 0.703505 0.887676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380434 0.000000 3 C 2.419169 2.844156 0.000000 4 C 1.402864 2.429573 1.367419 0.000000 5 H 1.103507 2.162000 3.388054 2.146793 0.000000 6 H 2.158678 3.406369 2.131799 1.101253 2.437346 7 C 2.747113 2.156079 2.858414 3.050096 3.526776 8 H 3.415334 2.424103 3.441026 3.822338 4.252681 9 H 2.828148 2.380805 3.598134 3.409261 3.286252 10 C 3.032575 2.942443 2.092138 2.665870 3.892621 11 H 3.891815 3.677872 2.345422 3.346224 4.847310 12 H 3.267466 3.563478 2.424416 2.711339 3.916351 13 H 3.407258 3.935879 1.099749 2.138883 4.270734 14 H 2.146739 1.098709 3.922312 3.407656 2.486536 15 H 2.763493 2.687795 1.101168 2.159084 3.846050 16 H 2.172731 1.098785 2.724566 2.788587 3.114770 6 7 8 9 10 6 H 0.000000 7 C 3.920541 0.000000 8 H 4.802585 1.098958 0.000000 9 H 4.120046 1.097179 1.859201 0.000000 10 C 3.377277 1.381314 2.149987 2.159247 0.000000 11 H 4.061676 2.154641 2.480596 3.094184 1.100768 12 H 3.073693 2.156525 3.110437 2.499249 1.098339 13 H 2.448856 3.650225 4.250977 4.396009 2.553512 14 H 4.280857 2.597596 2.693828 2.455507 3.695864 15 H 3.098290 2.837796 3.058780 3.758415 2.364900 16 H 3.871494 2.377769 2.260850 2.986187 3.015116 11 12 13 14 15 11 H 0.000000 12 H 1.849461 0.000000 13 H 2.510102 2.612937 0.000000 14 H 4.478539 4.280457 5.003940 0.000000 15 H 2.339877 3.081036 1.849616 3.746998 0.000000 16 H 3.437144 3.864764 3.784662 1.854919 2.150011 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 1.358844 0.471949 -0.303376 2 6 0 0.645124 1.365480 0.469802 3 6 0 0.125044 -1.429808 0.541276 4 6 0 1.102335 -0.906561 -0.259318 5 1 0 2.063767 0.832336 -1.072098 6 1 0 1.592497 -1.557921 -0.999743 7 6 0 -1.352176 0.903044 -0.197747 8 1 0 -1.769927 1.439742 0.665472 9 1 0 -1.150811 1.514797 -1.086011 10 6 0 -1.525986 -0.463070 -0.305220 11 1 0 -2.175613 -0.993821 0.407506 12 1 0 -1.410519 -0.963649 -1.276011 13 1 0 -0.158437 -2.487366 0.438053 14 1 0 0.695620 2.439280 0.242727 15 1 0 -0.117345 -0.988057 1.520395 16 1 0 0.311653 1.118458 1.487203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3679838 3.8684577 2.4495806 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 142.2116349104 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996556 0.005495 -0.000205 0.082739 Ang= 9.51 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) = 0.112692214869 A.U. after 14 cycles NFock= 13 Conv=0.43D-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 -0.000815562 0.001880408 0.002786759 2 6 -0.004939425 -0.000455952 -0.001139934 3 6 0.007250730 0.012316425 0.004650565 4 6 -0.008254804 -0.013588249 0.000671310 5 1 0.002574097 -0.000053307 -0.002090945 6 1 -0.001219106 -0.001465008 -0.000757489 7 6 -0.000738650 0.002732634 -0.000707159 8 1 0.000751057 -0.000343274 -0.000734993 9 1 -0.000723680 -0.000501625 -0.000689606 10 6 0.005094634 -0.001043417 -0.002712510 11 1 0.000708923 0.000085878 0.000694376 12 1 -0.001044305 -0.000691579 -0.000600201 13 1 0.000291810 0.000650371 -0.000177420 14 1 0.000350597 -0.000516232 0.001648270 15 1 0.000752369 -0.000398329 -0.000220820 16 1 -0.000038685 0.001391256 -0.000620201 ------------------------------------------------------------------- Cartesian Forces: Max 0.013588249 RMS 0.003497790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015526469 RMS 0.001969942 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 17 18 21 22 25 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09008 0.00163 0.00909 0.01165 0.01182 Eigenvalues --- 0.01731 0.01862 0.02460 0.03099 0.03141 Eigenvalues --- 0.03468 0.03650 0.03770 0.04374 0.04625 Eigenvalues --- 0.05039 0.05242 0.05546 0.06140 0.06684 Eigenvalues --- 0.07720 0.08118 0.08567 0.10306 0.10494 Eigenvalues --- 0.11079 0.13367 0.16342 0.31419 0.31793 Eigenvalues --- 0.32046 0.32687 0.34103 0.34555 0.37506 Eigenvalues --- 0.37542 0.39207 0.41808 0.44588 0.52595 Eigenvalues --- 0.61860 0.93282 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D42 D40 1 0.57851 0.54793 0.19310 -0.18907 0.18815 D3 D25 D6 A14 R1 1 -0.18076 0.16855 -0.14531 -0.13159 -0.11744 RFO step: Lambda0=4.961746254D-05 Lambda=-1.65887559D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04251085 RMS(Int)= 0.00096356 Iteration 2 RMS(Cart)= 0.00115202 RMS(Int)= 0.00028313 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00028313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60864 -0.00300 0.00000 0.00302 0.00318 2.61183 R2 2.65103 -0.00349 0.00000 -0.01137 -0.01114 2.63989 R3 2.08533 -0.00121 0.00000 -0.00290 -0.00290 2.08243 R4 4.07440 0.00238 0.00000 -0.05180 -0.05193 4.02247 R5 2.07626 0.00020 0.00000 0.00058 0.00058 2.07684 R6 2.07640 0.00032 0.00000 0.00321 0.00321 2.07961 R7 2.58405 0.01553 0.00000 0.03071 0.03078 2.61483 R8 3.95357 0.00408 0.00000 0.03578 0.03574 3.98931 R9 2.07822 0.00054 0.00000 -0.00156 -0.00156 2.07667 R10 2.08091 0.00053 0.00000 -0.00046 -0.00046 2.08044 R11 2.08107 0.00106 0.00000 0.00101 0.00101 2.08208 R12 2.07673 0.00045 0.00000 0.00201 0.00201 2.07874 R13 2.07337 0.00101 0.00000 0.00419 0.00419 2.07756 R14 2.61030 -0.00184 0.00000 0.00386 0.00363 2.61393 R15 2.08015 0.00062 0.00000 -0.00043 -0.00043 2.07972 R16 2.07556 0.00105 0.00000 0.00269 0.00269 2.07825 A1 2.12224 0.00078 0.00000 -0.00413 -0.00429 2.11795 A2 2.10489 -0.00236 0.00000 -0.01734 -0.01752 2.08737 A3 2.04834 0.00148 0.00000 0.01727 0.01699 2.06533 A4 1.73829 0.00237 0.00000 0.00607 0.00550 1.74378 A5 2.08643 -0.00087 0.00000 0.00444 0.00433 2.09077 A6 2.12941 0.00041 0.00000 -0.00820 -0.00829 2.12112 A7 1.76013 -0.00021 0.00000 0.01103 0.01136 1.77149 A8 1.52810 -0.00140 0.00000 0.01105 0.01114 1.53924 A9 2.00979 0.00017 0.00000 -0.00675 -0.00694 2.00285 A10 1.72167 -0.00045 0.00000 0.00697 0.00661 1.72828 A11 2.09122 0.00086 0.00000 0.00360 0.00371 2.09493 A12 2.12281 -0.00057 0.00000 -0.00780 -0.00784 2.11497 A13 1.77517 0.00006 0.00000 -0.00100 -0.00076 1.77441 A14 1.57148 -0.00033 0.00000 -0.01296 -0.01297 1.55851 A15 1.99598 -0.00003 0.00000 0.00654 0.00650 2.00248 A16 2.12360 -0.00206 0.00000 -0.01020 -0.01028 2.11332 A17 2.06997 -0.00075 0.00000 -0.00312 -0.00312 2.06685 A18 2.07764 0.00272 0.00000 0.01186 0.01187 2.08951 A19 1.57499 0.00077 0.00000 0.00768 0.00832 1.58331 A20 1.53184 -0.00061 0.00000 0.03296 0.03353 1.56537 A21 1.93133 0.00019 0.00000 -0.00630 -0.00761 1.92371 A22 2.01905 -0.00002 0.00000 -0.00436 -0.00481 2.01423 A23 2.09010 -0.00070 0.00000 0.00070 0.00067 2.09078 A24 2.10777 0.00059 0.00000 -0.00941 -0.00944 2.09833 A25 1.90309 -0.00033 0.00000 0.01021 0.00890 1.91199 A26 1.55175 -0.00030 0.00000 0.01026 0.01069 1.56244 A27 1.63490 0.00062 0.00000 -0.02803 -0.02748 1.60742 A28 2.09525 0.00021 0.00000 0.00012 0.00015 2.09540 A29 2.10167 -0.00068 0.00000 -0.00821 -0.00815 2.09352 A30 1.99828 0.00053 0.00000 0.01223 0.01224 2.01051 D1 -0.99435 0.00005 0.00000 -0.03288 -0.03263 -1.02699 D2 -2.88585 -0.00093 0.00000 -0.05178 -0.05167 -2.93751 D3 0.63110 -0.00004 0.00000 -0.01748 -0.01760 0.61350 D4 2.01050 -0.00067 0.00000 -0.06857 -0.06821 1.94229 D5 0.11900 -0.00165 0.00000 -0.08747 -0.08724 0.03176 D6 -2.64724 -0.00076 0.00000 -0.05317 -0.05317 -2.70041 D7 0.01126 -0.00008 0.00000 -0.00054 -0.00079 0.01047 D8 2.98561 -0.00043 0.00000 -0.00953 -0.00985 2.97576 D9 -2.99784 0.00091 0.00000 0.03660 0.03692 -2.96092 D10 -0.02348 0.00055 0.00000 0.02760 0.02785 0.00437 D11 2.87785 0.00085 0.00000 0.08483 0.08479 2.96264 D12 -1.38610 0.00081 0.00000 0.07969 0.07975 -1.30634 D13 0.74614 0.00123 0.00000 0.08215 0.08220 0.82834 D14 -1.26221 0.00065 0.00000 0.09520 0.09514 -1.16707 D15 0.75702 0.00061 0.00000 0.09006 0.09011 0.84713 D16 2.88926 0.00103 0.00000 0.09252 0.09256 2.98181 D17 0.74752 0.00055 0.00000 0.09091 0.09087 0.83838 D18 2.76675 0.00051 0.00000 0.08577 0.08584 2.85259 D19 -1.38420 0.00092 0.00000 0.08823 0.08829 -1.29591 D20 1.07349 -0.00064 0.00000 -0.02081 -0.02113 1.05236 D21 -1.90015 0.00004 0.00000 -0.01038 -0.01052 -1.91068 D22 2.97397 -0.00056 0.00000 -0.01615 -0.01633 2.95764 D23 0.00033 0.00012 0.00000 -0.00571 -0.00572 -0.00539 D24 -0.59189 0.00015 0.00000 -0.00811 -0.00819 -0.60008 D25 2.71765 0.00084 0.00000 0.00233 0.00242 2.72007 D26 -1.04154 0.00096 0.00000 0.06574 0.06591 -0.97563 D27 3.12020 0.00091 0.00000 0.05964 0.05966 -3.10333 D28 1.12225 0.00039 0.00000 0.04698 0.04710 1.16935 D29 3.09427 0.00018 0.00000 0.05979 0.05988 -3.12904 D30 0.97282 0.00013 0.00000 0.05369 0.05363 1.02645 D31 -1.02513 -0.00039 0.00000 0.04103 0.04107 -0.98406 D32 1.08848 0.00027 0.00000 0.05615 0.05622 1.14470 D33 -1.03296 0.00022 0.00000 0.05005 0.04996 -0.98300 D34 -3.03092 -0.00029 0.00000 0.03739 0.03741 -2.99351 D35 0.16650 0.00086 0.00000 -0.08133 -0.08119 0.08531 D36 1.91458 0.00037 0.00000 -0.06190 -0.06198 1.85261 D37 -1.68932 0.00068 0.00000 -0.04848 -0.04826 -1.73759 D38 -1.62681 0.00012 0.00000 -0.08715 -0.08691 -1.71372 D39 0.12127 -0.00037 0.00000 -0.06773 -0.06769 0.05358 D40 2.80055 -0.00006 0.00000 -0.05431 -0.05398 2.74658 D41 1.91423 0.00050 0.00000 -0.04855 -0.04869 1.86554 D42 -2.62088 0.00001 0.00000 -0.02912 -0.02947 -2.65035 D43 0.05840 0.00032 0.00000 -0.01570 -0.01576 0.04264 Item Value Threshold Converged? Maximum Force 0.015526 0.000450 NO RMS Force 0.001970 0.000300 NO Maximum Displacement 0.141616 0.001800 NO RMS Displacement 0.042532 0.001200 NO Predicted change in Energy=-9.349233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.153013 0.465575 0.087473 2 6 0 -1.810506 0.169241 0.229304 3 6 0 -2.733518 2.844938 0.245073 4 6 0 -3.611411 1.785122 0.101042 5 1 0 -3.858519 -0.330246 -0.201105 6 1 0 -4.660894 1.978537 -0.173024 7 6 0 -1.021459 1.239512 -1.432884 8 1 0 0.003835 1.074074 -1.070323 9 1 0 -1.413182 0.466235 -2.109102 10 6 0 -1.540267 2.521335 -1.466059 11 1 0 -0.911948 3.377922 -1.178550 12 1 0 -2.374417 2.758699 -2.142319 13 1 0 -3.082274 3.874118 0.081383 14 1 0 -1.451498 -0.849111 0.024585 15 1 0 -1.833186 2.758005 0.872668 16 1 0 -1.154960 0.766703 0.880735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382119 0.000000 3 C 2.421194 2.830468 0.000000 4 C 1.396968 2.422969 1.383708 0.000000 5 H 1.101974 2.151534 3.398013 2.151078 0.000000 6 H 2.151887 3.400018 2.154120 1.101787 2.444396 7 C 2.730199 2.128601 2.885148 3.059161 3.468476 8 H 3.417083 2.408233 3.515584 3.866224 4.200647 9 H 2.802134 2.390443 3.597729 3.384732 3.202266 10 C 3.039829 2.911980 2.111052 2.699528 3.886633 11 H 3.886766 3.617332 2.372529 3.385478 4.836134 12 H 3.291900 3.556386 2.415788 2.740561 3.938585 13 H 3.409283 3.919870 1.098925 2.155058 4.284744 14 H 2.151164 1.099017 3.916400 3.407382 2.472632 15 H 2.759296 2.667607 1.100923 2.168869 3.846071 16 H 2.170751 1.100483 2.686070 2.771146 3.111737 6 7 8 9 10 6 H 0.000000 7 C 3.921592 0.000000 8 H 4.835586 1.100022 0.000000 9 H 4.072233 1.099398 1.859158 0.000000 10 C 3.421240 1.383232 2.153003 2.157102 0.000000 11 H 4.126009 2.156264 2.481550 3.097593 1.100539 12 H 3.116850 2.154466 3.105354 2.486054 1.099762 13 H 2.479917 3.671663 4.323280 4.381525 2.569511 14 H 4.281923 2.582923 2.648670 2.506835 3.686435 15 H 3.113997 2.877549 3.159982 3.784120 2.368852 16 H 3.856231 2.365206 2.289958 3.015972 2.955441 11 12 13 14 15 11 H 0.000000 12 H 1.857714 0.000000 13 H 2.558117 2.586518 0.000000 14 H 4.427917 4.308543 4.997154 0.000000 15 H 2.332482 3.063181 1.852582 3.725079 0.000000 16 H 3.334393 3.820206 3.742931 1.852507 2.103649 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 1.280576 0.652731 -0.294511 2 6 0 0.437039 1.412422 0.493885 3 6 0 0.327970 -1.415741 0.527771 4 6 0 1.232561 -0.743272 -0.274819 5 1 0 1.890578 1.144195 -1.069565 6 1 0 1.809322 -1.298557 -1.031747 7 6 0 -1.447581 0.730722 -0.223357 8 1 0 -1.963422 1.249575 0.598073 9 1 0 -1.305995 1.321800 -1.139466 10 6 0 -1.465385 -0.651150 -0.282056 11 1 0 -2.036139 -1.227174 0.462002 12 1 0 -1.297482 -1.162153 -1.241306 13 1 0 0.183146 -2.498224 0.405731 14 1 0 0.357842 2.495191 0.323073 15 1 0 0.035936 -1.020094 1.512764 16 1 0 0.135134 1.081170 1.498967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3771803 3.8523529 2.4505607 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 142.1660522334 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997734 -0.004073 0.000675 -0.067148 Ang= -7.71 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) = 0.111778566772 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 0.000581550 -0.000205307 0.000306944 2 6 -0.000113526 0.000220679 -0.000557270 3 6 -0.001105924 -0.001165365 -0.000485535 4 6 0.001078892 0.001144297 0.000423594 5 1 0.000109790 0.000007959 -0.000276470 6 1 0.000130030 0.000130153 -0.000011276 7 6 -0.000667023 0.000015209 0.000153753 8 1 0.000080947 -0.000215942 -0.000331244 9 1 -0.000171140 0.000099763 0.000013431 10 6 0.000301065 -0.000054915 0.000388465 11 1 0.000111151 -0.000127244 0.000069930 12 1 0.000126910 0.000027154 -0.000052490 13 1 -0.000133316 -0.000104971 -0.000030529 14 1 0.000141288 0.000017881 0.000283919 15 1 -0.000106477 -0.000016668 0.000031130 16 1 -0.000364216 0.000227317 0.000073649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165365 RMS 0.000401576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001725651 RMS 0.000228160 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 16 17 18 19 20 21 22 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08978 0.00044 0.00990 0.01125 0.01219 Eigenvalues --- 0.01658 0.01931 0.02478 0.03083 0.03118 Eigenvalues --- 0.03480 0.03643 0.03776 0.04381 0.04678 Eigenvalues --- 0.05066 0.05263 0.05557 0.06165 0.06686 Eigenvalues --- 0.07710 0.08163 0.08566 0.10218 0.10521 Eigenvalues --- 0.11070 0.13411 0.16367 0.31422 0.31794 Eigenvalues --- 0.32053 0.32695 0.34106 0.34561 0.37507 Eigenvalues --- 0.37542 0.39610 0.41874 0.44912 0.53336 Eigenvalues --- 0.62016 0.93345 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D42 D40 1 -0.57207 -0.55136 -0.19558 0.18725 -0.18713 D3 D25 D6 A14 R7 1 0.18131 -0.17439 0.14761 0.13130 0.11994 RFO step: Lambda0=1.151539286D-08 Lambda=-5.39621505D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07879831 RMS(Int)= 0.00332561 Iteration 2 RMS(Cart)= 0.00418142 RMS(Int)= 0.00113499 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00113499 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61183 -0.00069 0.00000 -0.00657 -0.00640 2.60543 R2 2.63989 0.00009 0.00000 0.00385 0.00462 2.64451 R3 2.08243 0.00000 0.00000 -0.00019 -0.00019 2.08224 R4 4.02247 -0.00036 0.00000 -0.02149 -0.02187 4.00060 R5 2.07684 -0.00002 0.00000 -0.00105 -0.00105 2.07579 R6 2.07961 -0.00005 0.00000 0.00092 0.00092 2.08053 R7 2.61483 -0.00173 0.00000 -0.02278 -0.02216 2.59267 R8 3.98931 -0.00009 0.00000 0.01328 0.01314 4.00245 R9 2.07667 -0.00005 0.00000 0.00020 0.00020 2.07687 R10 2.08044 -0.00007 0.00000 0.00020 0.00020 2.08065 R11 2.08208 -0.00010 0.00000 -0.00062 -0.00062 2.08146 R12 2.07874 0.00000 0.00000 0.00058 0.00058 2.07932 R13 2.07756 -0.00002 0.00000 0.00031 0.00031 2.07787 R14 2.61393 -0.00040 0.00000 -0.00200 -0.00277 2.61116 R15 2.07972 -0.00002 0.00000 -0.00142 -0.00142 2.07830 R16 2.07825 -0.00006 0.00000 -0.00040 -0.00040 2.07785 A1 2.11795 0.00003 0.00000 -0.00278 -0.00372 2.11423 A2 2.08737 -0.00010 0.00000 0.00014 0.00061 2.08798 A3 2.06533 0.00006 0.00000 0.00090 0.00119 2.06652 A4 1.74378 -0.00016 0.00000 -0.03328 -0.03566 1.70812 A5 2.09077 0.00008 0.00000 0.01125 0.01183 2.10259 A6 2.12112 -0.00017 0.00000 -0.01752 -0.01743 2.10368 A7 1.77149 0.00005 0.00000 0.00734 0.00905 1.78054 A8 1.53924 0.00022 0.00000 0.03142 0.03134 1.57058 A9 2.00285 0.00004 0.00000 0.00453 0.00415 2.00700 A10 1.72828 0.00000 0.00000 0.00816 0.00603 1.73431 A11 2.09493 -0.00002 0.00000 0.00156 0.00185 2.09677 A12 2.11497 -0.00008 0.00000 -0.00221 -0.00215 2.11282 A13 1.77441 0.00001 0.00000 0.00221 0.00366 1.77807 A14 1.55851 0.00007 0.00000 -0.00650 -0.00637 1.55214 A15 2.00248 0.00006 0.00000 -0.00124 -0.00135 2.00113 A16 2.11332 0.00011 0.00000 0.00534 0.00487 2.11820 A17 2.06685 0.00010 0.00000 0.00144 0.00152 2.06837 A18 2.08951 -0.00021 0.00000 -0.00860 -0.00839 2.08112 A19 1.58331 -0.00001 0.00000 -0.02475 -0.02254 1.56077 A20 1.56537 0.00013 0.00000 0.03506 0.03745 1.60282 A21 1.92371 -0.00007 0.00000 -0.00556 -0.01102 1.91269 A22 2.01423 -0.00005 0.00000 -0.00737 -0.00737 2.00686 A23 2.09078 0.00003 0.00000 0.00948 0.00986 2.10064 A24 2.09833 -0.00001 0.00000 -0.00454 -0.00438 2.09395 A25 1.91199 0.00000 0.00000 0.01579 0.01042 1.92241 A26 1.56244 0.00016 0.00000 0.02937 0.03153 1.59397 A27 1.60742 -0.00008 0.00000 -0.03841 -0.03630 1.57112 A28 2.09540 -0.00005 0.00000 -0.00232 -0.00236 2.09304 A29 2.09352 -0.00003 0.00000 -0.00328 -0.00285 2.09067 A30 2.01051 0.00005 0.00000 0.00271 0.00279 2.01331 D1 -1.02699 -0.00014 0.00000 -0.03464 -0.03314 -1.06013 D2 -2.93751 -0.00012 0.00000 -0.02567 -0.02460 -2.96211 D3 0.61350 -0.00001 0.00000 -0.02184 -0.02148 0.59202 D4 1.94229 -0.00020 0.00000 -0.04643 -0.04564 1.89665 D5 0.03176 -0.00018 0.00000 -0.03745 -0.03711 -0.00534 D6 -2.70041 -0.00007 0.00000 -0.03363 -0.03399 -2.73440 D7 0.01047 -0.00002 0.00000 -0.01977 -0.01966 -0.00919 D8 2.97576 -0.00006 0.00000 -0.03244 -0.03309 2.94267 D9 -2.96092 0.00006 0.00000 -0.00806 -0.00726 -2.96818 D10 0.00437 0.00002 0.00000 -0.02073 -0.02069 -0.01632 D11 2.96264 0.00010 0.00000 0.15375 0.15358 3.11622 D12 -1.30634 0.00006 0.00000 0.14678 0.14615 -1.16019 D13 0.82834 0.00009 0.00000 0.15573 0.15505 0.98340 D14 -1.16707 0.00015 0.00000 0.15644 0.15662 -1.01046 D15 0.84713 0.00011 0.00000 0.14947 0.14919 0.99631 D16 2.98181 0.00014 0.00000 0.15843 0.15809 3.13990 D17 0.83838 0.00024 0.00000 0.16810 0.16858 1.00696 D18 2.85259 0.00020 0.00000 0.16113 0.16115 3.01373 D19 -1.29591 0.00023 0.00000 0.17008 0.17005 -1.12587 D20 1.05236 0.00003 0.00000 -0.00821 -0.00968 1.04268 D21 -1.91068 0.00003 0.00000 0.00360 0.00285 -1.90783 D22 2.95764 0.00003 0.00000 0.00049 -0.00049 2.95715 D23 -0.00539 0.00004 0.00000 0.01230 0.01204 0.00664 D24 -0.60008 -0.00005 0.00000 -0.00509 -0.00539 -0.60547 D25 2.72007 -0.00004 0.00000 0.00672 0.00714 2.72721 D26 -0.97563 0.00010 0.00000 0.13863 0.13888 -0.83675 D27 -3.10333 0.00009 0.00000 0.12567 0.12537 -2.97796 D28 1.16935 0.00004 0.00000 0.12220 0.12244 1.29179 D29 -3.12904 0.00012 0.00000 0.13337 0.13353 -2.99551 D30 1.02645 0.00011 0.00000 0.12041 0.12002 1.14647 D31 -0.98406 0.00005 0.00000 0.11693 0.11708 -0.86698 D32 1.14470 0.00004 0.00000 0.13590 0.13604 1.28074 D33 -0.98300 0.00003 0.00000 0.12294 0.12253 -0.86047 D34 -2.99351 -0.00003 0.00000 0.11947 0.11960 -2.87392 D35 0.08531 -0.00026 0.00000 -0.17284 -0.17300 -0.08769 D36 1.85261 -0.00009 0.00000 -0.12679 -0.12752 1.72508 D37 -1.73759 -0.00015 0.00000 -0.13345 -0.13287 -1.87046 D38 -1.71372 -0.00022 0.00000 -0.14274 -0.14215 -1.85587 D39 0.05358 -0.00005 0.00000 -0.09670 -0.09668 -0.04309 D40 2.74658 -0.00011 0.00000 -0.10335 -0.10203 2.64455 D41 1.86554 -0.00015 0.00000 -0.13465 -0.13544 1.73009 D42 -2.65035 0.00002 0.00000 -0.08861 -0.08997 -2.74032 D43 0.04264 -0.00004 0.00000 -0.09526 -0.09532 -0.05268 Item Value Threshold Converged? Maximum Force 0.001726 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.314980 0.001800 NO RMS Displacement 0.078941 0.001200 NO Predicted change in Energy=-4.117295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.121194 0.456451 0.095078 2 6 0 -1.776356 0.197352 0.253783 3 6 0 -2.770340 2.843173 0.235479 4 6 0 -3.608697 1.768132 0.081278 5 1 0 -3.802386 -0.358974 -0.196793 6 1 0 -4.649719 1.938774 -0.235528 7 6 0 -1.080204 1.214101 -1.467672 8 1 0 -0.047994 0.950546 -1.192346 9 1 0 -1.579862 0.498026 -2.135967 10 6 0 -1.498797 2.530373 -1.429240 11 1 0 -0.810319 3.315116 -1.083242 12 1 0 -2.298143 2.869274 -2.103928 13 1 0 -3.139296 3.861681 0.050045 14 1 0 -1.381886 -0.815660 0.096251 15 1 0 -1.889096 2.786497 0.893100 16 1 0 -1.152926 0.845797 0.888599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378734 0.000000 3 C 2.416454 2.826430 0.000000 4 C 1.399413 2.419624 1.371981 0.000000 5 H 1.101875 2.148794 3.392008 2.153931 0.000000 6 H 2.154755 3.395318 2.138189 1.101459 2.449309 7 C 2.679899 2.117029 2.900200 3.016533 3.391160 8 H 3.368405 2.376095 3.609971 3.869001 4.098955 9 H 2.712009 2.416592 3.541286 3.262746 3.071556 10 C 3.042511 2.890085 2.118007 2.704506 3.895353 11 H 3.860122 3.527224 2.409033 3.402966 4.820497 12 H 3.366713 3.601420 2.386730 2.775822 4.039987 13 H 3.405575 3.914897 1.099033 2.145753 4.279549 14 H 2.154869 1.098461 3.915897 3.410996 2.480576 15 H 2.753909 2.669290 1.101031 2.157115 3.839601 16 H 2.157625 1.100972 2.651812 2.744682 3.106315 6 7 8 9 10 6 H 0.000000 7 C 3.845097 0.000000 8 H 4.802913 1.100329 0.000000 9 H 3.887344 1.099563 1.855213 0.000000 10 C 3.421001 1.381764 2.157963 2.153247 0.000000 11 H 4.165805 2.152879 2.486812 3.104258 1.099789 12 H 3.144306 2.151231 3.094458 2.477856 1.099551 13 H 2.461809 3.681441 4.424296 4.304028 2.579128 14 H 4.286690 2.580076 2.561100 2.597645 3.679229 15 H 3.100561 2.949573 3.333085 3.808933 2.368796 16 H 3.832209 2.385990 2.358427 3.074284 2.886139 11 12 13 14 15 11 H 0.000000 12 H 1.858546 0.000000 13 H 2.647113 2.516349 0.000000 14 H 4.333728 4.388514 4.996813 0.000000 15 H 2.312817 3.025946 1.851961 3.723945 0.000000 16 H 3.178533 3.789618 3.707343 1.854907 2.075641 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 1.253658 0.685836 -0.283113 2 6 0 0.402768 1.402237 0.531543 3 6 0 0.372488 -1.423846 0.499211 4 6 0 1.231895 -0.713304 -0.300089 5 1 0 1.837807 1.210358 -1.056273 6 1 0 1.786147 -1.238113 -1.094189 7 6 0 -1.426104 0.712945 -0.282040 8 1 0 -1.970736 1.321922 0.455014 9 1 0 -1.228155 1.212134 -1.241553 10 6 0 -1.470958 -0.666600 -0.217895 11 1 0 -2.020088 -1.160337 0.597100 12 1 0 -1.357797 -1.260100 -1.136570 13 1 0 0.246394 -2.505293 0.349390 14 1 0 0.307834 2.490673 0.417916 15 1 0 0.104863 -1.065218 1.505209 16 1 0 0.111244 1.010371 1.518252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3711370 3.8933017 2.4732376 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 142.3819268664 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.001455 -0.002430 -0.007518 Ang= -0.92 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) = 0.111977972431 A.U. after 14 cycles NFock= 13 Conv=0.40D-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 -0.003834471 -0.000617745 -0.000475711 2 6 0.001244152 0.000046624 0.001610936 3 6 0.006091168 0.008291546 0.003406585 4 6 -0.006502945 -0.007903716 -0.002010739 5 1 -0.000292312 0.000124308 0.000109940 6 1 -0.001087408 -0.000978761 0.000248314 7 6 0.001963804 -0.000399940 -0.000317644 8 1 -0.000019085 0.000387634 0.000527234 9 1 -0.000088262 -0.000065424 -0.000156566 10 6 0.000877721 -0.000022481 -0.002150474 11 1 -0.000184574 0.000244309 0.000301583 12 1 -0.000434538 0.000336628 0.000200275 13 1 0.000313612 0.000315965 -0.000292618 14 1 -0.000100125 0.000015479 -0.000259400 15 1 0.000656873 0.000652080 -0.000146337 16 1 0.001396390 -0.000426506 -0.000595379 ------------------------------------------------------------------- Cartesian Forces: Max 0.008291546 RMS 0.002337462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011624999 RMS 0.001399189 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 12 13 14 15 16 19 20 23 24 26 27 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09011 0.00151 0.01115 0.01161 0.01220 Eigenvalues --- 0.01643 0.01946 0.02491 0.03072 0.03139 Eigenvalues --- 0.03483 0.03624 0.03789 0.04392 0.04684 Eigenvalues --- 0.05068 0.05296 0.05568 0.06187 0.06684 Eigenvalues --- 0.07818 0.08176 0.08576 0.10219 0.10523 Eigenvalues --- 0.11052 0.13541 0.16377 0.31424 0.31794 Eigenvalues --- 0.32055 0.32712 0.34109 0.34560 0.37507 Eigenvalues --- 0.37542 0.40077 0.41909 0.45369 0.54246 Eigenvalues --- 0.62116 0.93418 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D40 D42 1 -0.57165 -0.55274 -0.19628 -0.18772 0.18648 D3 D25 D6 A14 R7 1 0.17901 -0.17399 0.14370 0.12919 0.12396 RFO step: Lambda0=7.289803067D-10 Lambda=-6.39498668D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02664226 RMS(Int)= 0.00035324 Iteration 2 RMS(Cart)= 0.00045228 RMS(Int)= 0.00012370 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60543 0.00378 0.00000 0.00807 0.00809 2.61352 R2 2.64451 -0.00035 0.00000 -0.00340 -0.00332 2.64119 R3 2.08224 0.00006 0.00000 -0.00004 -0.00004 2.08220 R4 4.00060 0.00128 0.00000 -0.00569 -0.00573 3.99487 R5 2.07579 -0.00001 0.00000 0.00085 0.00085 2.07665 R6 2.08053 0.00020 0.00000 -0.00029 -0.00029 2.08024 R7 2.59267 0.01162 0.00000 0.02340 0.02346 2.61612 R8 4.00245 0.00153 0.00000 0.01094 0.01093 4.01339 R9 2.07687 0.00024 0.00000 -0.00056 -0.00056 2.07631 R10 2.08065 0.00040 0.00000 -0.00082 -0.00082 2.07983 R11 2.08146 0.00080 0.00000 0.00086 0.00086 2.08232 R12 2.07932 0.00002 0.00000 -0.00003 -0.00003 2.07929 R13 2.07787 0.00018 0.00000 0.00064 0.00064 2.07852 R14 2.61116 0.00131 0.00000 0.00199 0.00191 2.61306 R15 2.07830 0.00015 0.00000 0.00036 0.00036 2.07866 R16 2.07785 0.00030 0.00000 -0.00008 -0.00008 2.07777 A1 2.11423 -0.00040 0.00000 -0.00138 -0.00146 2.11277 A2 2.08798 0.00053 0.00000 0.00301 0.00305 2.09103 A3 2.06652 -0.00015 0.00000 -0.00126 -0.00125 2.06527 A4 1.70812 0.00147 0.00000 0.02518 0.02492 1.73304 A5 2.10259 -0.00073 0.00000 -0.00860 -0.00853 2.09407 A6 2.10368 0.00103 0.00000 0.01302 0.01308 2.11677 A7 1.78054 -0.00025 0.00000 -0.00784 -0.00762 1.77291 A8 1.57058 -0.00142 0.00000 -0.01505 -0.01520 1.55538 A9 2.00700 -0.00023 0.00000 -0.00549 -0.00560 2.00140 A10 1.73431 0.00001 0.00000 0.00134 0.00110 1.73541 A11 2.09677 0.00013 0.00000 -0.00295 -0.00293 2.09384 A12 2.11282 0.00037 0.00000 0.00414 0.00415 2.11697 A13 1.77807 0.00005 0.00000 -0.00459 -0.00444 1.77363 A14 1.55214 -0.00060 0.00000 -0.00491 -0.00489 1.54725 A15 2.00113 -0.00028 0.00000 0.00222 0.00218 2.00331 A16 2.11820 -0.00095 0.00000 -0.00400 -0.00406 2.11413 A17 2.06837 -0.00071 0.00000 -0.00210 -0.00213 2.06624 A18 2.08112 0.00166 0.00000 0.00834 0.00834 2.08946 A19 1.56077 0.00013 0.00000 0.01121 0.01144 1.57221 A20 1.60282 -0.00053 0.00000 -0.00815 -0.00789 1.59493 A21 1.91269 0.00044 0.00000 0.00287 0.00229 1.91499 A22 2.00686 0.00022 0.00000 0.00437 0.00436 2.01122 A23 2.10064 -0.00028 0.00000 -0.00417 -0.00416 2.09648 A24 2.09395 0.00005 0.00000 -0.00235 -0.00232 2.09163 A25 1.92241 0.00024 0.00000 -0.00020 -0.00076 1.92166 A26 1.59397 -0.00074 0.00000 -0.01818 -0.01794 1.57603 A27 1.57112 0.00010 0.00000 0.00445 0.00466 1.57578 A28 2.09304 0.00021 0.00000 0.00205 0.00201 2.09505 A29 2.09067 0.00009 0.00000 0.00420 0.00422 2.09490 A30 2.01331 -0.00015 0.00000 -0.00037 -0.00041 2.01290 D1 -1.06013 0.00069 0.00000 0.01171 0.01181 -1.04832 D2 -2.96211 0.00026 0.00000 0.00734 0.00747 -2.95464 D3 0.59202 0.00010 0.00000 0.01162 0.01172 0.60374 D4 1.89665 0.00049 0.00000 0.01389 0.01392 1.91057 D5 -0.00534 0.00007 0.00000 0.00952 0.00958 0.00424 D6 -2.73440 -0.00010 0.00000 0.01381 0.01383 -2.72056 D7 -0.00919 -0.00009 0.00000 0.00251 0.00256 -0.00664 D8 2.94267 0.00007 0.00000 0.01699 0.01691 2.95958 D9 -2.96818 0.00003 0.00000 -0.00009 0.00004 -2.96814 D10 -0.01632 0.00019 0.00000 0.01440 0.01439 -0.00192 D11 3.11622 0.00027 0.00000 -0.04814 -0.04817 3.06806 D12 -1.16019 0.00049 0.00000 -0.04346 -0.04354 -1.20373 D13 0.98340 0.00043 0.00000 -0.04888 -0.04896 0.93443 D14 -1.01046 -0.00008 0.00000 -0.05100 -0.05100 -1.06146 D15 0.99631 0.00015 0.00000 -0.04632 -0.04637 0.94994 D16 3.13990 0.00008 0.00000 -0.05173 -0.05180 3.08810 D17 1.00696 -0.00067 0.00000 -0.06099 -0.06088 0.94608 D18 3.01373 -0.00045 0.00000 -0.05631 -0.05626 2.95747 D19 -1.12587 -0.00051 0.00000 -0.06172 -0.06168 -1.18755 D20 1.04268 -0.00058 0.00000 -0.00301 -0.00315 1.03953 D21 -1.90783 -0.00048 0.00000 -0.01648 -0.01656 -1.92439 D22 2.95715 -0.00047 0.00000 -0.00883 -0.00892 2.94823 D23 0.00664 -0.00037 0.00000 -0.02229 -0.02233 -0.01569 D24 -0.60547 0.00006 0.00000 0.00111 0.00110 -0.60438 D25 2.72721 0.00015 0.00000 -0.01236 -0.01231 2.71489 D26 -0.83675 -0.00003 0.00000 -0.04175 -0.04173 -0.87848 D27 -2.97796 0.00001 0.00000 -0.03575 -0.03578 -3.01374 D28 1.29179 0.00017 0.00000 -0.03529 -0.03528 1.25651 D29 -2.99551 -0.00018 0.00000 -0.03751 -0.03749 -3.03299 D30 1.14647 -0.00015 0.00000 -0.03151 -0.03154 1.11493 D31 -0.86698 0.00001 0.00000 -0.03105 -0.03103 -0.89801 D32 1.28074 0.00024 0.00000 -0.03833 -0.03832 1.24242 D33 -0.86047 0.00027 0.00000 -0.03233 -0.03237 -0.89284 D34 -2.87392 0.00043 0.00000 -0.03187 -0.03187 -2.90578 D35 -0.08769 0.00088 0.00000 0.05573 0.05570 -0.03199 D36 1.72508 0.00022 0.00000 0.03365 0.03355 1.75864 D37 -1.87046 0.00055 0.00000 0.04818 0.04822 -1.82224 D38 -1.85587 0.00056 0.00000 0.04175 0.04182 -1.81405 D39 -0.04309 -0.00010 0.00000 0.01967 0.01967 -0.02342 D40 2.64455 0.00023 0.00000 0.03420 0.03434 2.67889 D41 1.73009 0.00054 0.00000 0.04621 0.04613 1.77622 D42 -2.74032 -0.00011 0.00000 0.02413 0.02398 -2.71634 D43 -0.05268 0.00021 0.00000 0.03865 0.03865 -0.01402 Item Value Threshold Converged? Maximum Force 0.011625 0.000450 NO RMS Force 0.001399 0.000300 NO Maximum Displacement 0.113323 0.001800 NO RMS Displacement 0.026584 0.001200 NO Predicted change in Energy=-3.372170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.138151 0.458190 0.094846 2 6 0 -1.788586 0.193122 0.240255 3 6 0 -2.761296 2.847281 0.239363 4 6 0 -3.618731 1.770619 0.090535 5 1 0 -3.827765 -0.352134 -0.191314 6 1 0 -4.667349 1.943583 -0.200501 7 6 0 -1.054425 1.218614 -1.456315 8 1 0 -0.022790 0.986267 -1.152279 9 1 0 -1.519894 0.487039 -2.133016 10 6 0 -1.504233 2.526104 -1.442045 11 1 0 -0.837900 3.333982 -1.105463 12 1 0 -2.316378 2.835966 -2.115340 13 1 0 -3.123926 3.867557 0.052937 14 1 0 -1.406596 -0.822513 0.066531 15 1 0 -1.871395 2.784551 0.883922 16 1 0 -1.147801 0.822431 0.876780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383015 0.000000 3 C 2.422944 2.826787 0.000000 4 C 1.397657 2.420814 1.384393 0.000000 5 H 1.101853 2.154485 3.399867 2.151561 0.000000 6 H 2.152225 3.397890 2.154806 1.101917 2.444443 7 C 2.706706 2.113995 2.905389 3.045180 3.429124 8 H 3.397007 2.384589 3.591581 3.884660 4.146396 9 H 2.753717 2.406449 3.569313 3.316153 3.130604 10 C 3.050900 2.890293 2.123792 2.718577 3.904789 11 H 3.873251 3.546796 2.396849 3.406983 4.833468 12 H 3.348739 3.579388 2.396394 2.774342 4.018725 13 H 3.409654 3.914038 1.098735 2.154854 4.284955 14 H 2.153900 1.098914 3.915670 3.408585 2.479879 15 H 2.763922 2.671454 1.100597 2.170415 3.849975 16 H 2.169236 1.100818 2.666399 2.760930 3.114905 6 7 8 9 10 6 H 0.000000 7 C 3.893054 0.000000 8 H 4.836762 1.100315 0.000000 9 H 3.970215 1.099903 1.858062 0.000000 10 C 3.447617 1.382773 2.156324 2.153014 0.000000 11 H 4.173350 2.155171 2.485631 3.102589 1.099979 12 H 3.160700 2.154685 3.099907 2.480354 1.099509 13 H 2.479529 3.684776 4.401297 4.333498 2.580285 14 H 4.284286 2.570853 2.583041 2.562376 3.674040 15 H 3.114572 2.931946 3.285921 3.808415 2.368908 16 H 3.847693 2.368336 2.325849 3.051199 2.899396 11 12 13 14 15 11 H 0.000000 12 H 1.858432 0.000000 13 H 2.617729 2.533326 0.000000 14 H 4.355851 4.355771 4.994614 0.000000 15 H 2.308169 3.032528 1.852639 3.727610 0.000000 16 H 3.214532 3.791132 3.722443 1.851843 2.091304 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 1.238508 0.730534 -0.282079 2 6 0 0.344779 1.416413 0.520135 3 6 0 0.420460 -1.409330 0.506869 4 6 0 1.273378 -0.666656 -0.291575 5 1 0 1.813991 1.273191 -1.049167 6 1 0 1.873218 -1.170473 -1.066546 7 6 0 -1.467229 0.660525 -0.263596 8 1 0 -2.031236 1.215285 0.501147 9 1 0 -1.311434 1.195859 -1.211716 10 6 0 -1.444188 -0.721889 -0.242134 11 1 0 -1.971840 -1.269097 0.552913 12 1 0 -1.283635 -1.284042 -1.173331 13 1 0 0.333151 -2.494172 0.356156 14 1 0 0.207542 2.498757 0.388577 15 1 0 0.119975 -1.056608 1.505173 16 1 0 0.056023 1.033709 1.511073 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774328 3.8548152 2.4544012 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 142.1876016981 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 -0.000770 0.002267 -0.019609 Ang= -2.26 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) = 0.111683659638 A.U. after 13 cycles NFock= 12 Conv=0.65D-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 0.000534135 0.000912090 -0.000088743 2 6 -0.000661415 -0.000184066 -0.000403485 3 6 -0.001464557 -0.002283623 -0.000810753 4 6 0.001955053 0.001595404 0.000437058 5 1 0.000273332 -0.000100390 0.000169389 6 1 0.000229420 0.000160042 0.000074054 7 6 -0.000042069 -0.000555235 0.000203603 8 1 -0.000036381 0.000147509 0.000098102 9 1 0.000174339 -0.000045549 0.000000331 10 6 -0.000664658 0.000484743 0.000440708 11 1 0.000116744 0.000048088 -0.000159109 12 1 0.000010456 0.000027788 -0.000132960 13 1 -0.000039802 -0.000037246 0.000045879 14 1 -0.000087625 -0.000064682 -0.000026380 15 1 -0.000160271 -0.000101572 0.000074824 16 1 -0.000136701 -0.000003301 0.000077482 ------------------------------------------------------------------- Cartesian Forces: Max 0.002283623 RMS 0.000611753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002881366 RMS 0.000355663 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 12 14 15 16 19 20 22 23 24 25 26 27 28 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08973 -0.00065 0.00947 0.01148 0.01189 Eigenvalues --- 0.01733 0.01938 0.02489 0.03064 0.03152 Eigenvalues --- 0.03474 0.03624 0.03778 0.04379 0.04678 Eigenvalues --- 0.05075 0.05327 0.05542 0.06182 0.06711 Eigenvalues --- 0.07832 0.08163 0.08542 0.10318 0.10567 Eigenvalues --- 0.11078 0.13575 0.16379 0.31424 0.31794 Eigenvalues --- 0.32058 0.32729 0.34112 0.34564 0.37508 Eigenvalues --- 0.37542 0.40645 0.41935 0.46219 0.55105 Eigenvalues --- 0.62643 0.93443 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D42 D40 1 0.57603 0.54727 0.19541 -0.18859 0.18576 D3 D25 D6 A14 R7 1 -0.18086 0.17457 -0.14626 -0.13054 -0.11978 RFO step: Lambda0=1.548422074D-07 Lambda=-7.97612042D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08294640 RMS(Int)= 0.00374369 Iteration 2 RMS(Cart)= 0.00468345 RMS(Int)= 0.00120113 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00120113 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61352 -0.00099 0.00000 -0.01019 -0.00963 2.60389 R2 2.64119 -0.00044 0.00000 -0.00288 -0.00184 2.63935 R3 2.08220 -0.00014 0.00000 -0.00051 -0.00051 2.08169 R4 3.99487 -0.00031 0.00000 -0.04050 -0.04103 3.95384 R5 2.07665 0.00003 0.00000 0.00195 0.00195 2.07860 R6 2.08024 -0.00004 0.00000 0.00108 0.00108 2.08132 R7 2.61612 -0.00288 0.00000 -0.03525 -0.03471 2.58141 R8 4.01339 -0.00040 0.00000 0.06067 0.06049 4.07387 R9 2.07631 -0.00003 0.00000 -0.00097 -0.00097 2.07533 R10 2.07983 -0.00008 0.00000 -0.00046 -0.00046 2.07937 R11 2.08232 -0.00021 0.00000 -0.00036 -0.00036 2.08196 R12 2.07929 -0.00004 0.00000 0.00198 0.00198 2.08127 R13 2.07852 -0.00004 0.00000 0.00146 0.00146 2.07997 R14 2.61306 0.00034 0.00000 0.00094 -0.00011 2.61295 R15 2.07866 0.00006 0.00000 -0.00128 -0.00128 2.07738 R16 2.07777 0.00008 0.00000 -0.00087 -0.00087 2.07690 A1 2.11277 0.00012 0.00000 0.01097 0.00975 2.12252 A2 2.09103 -0.00034 0.00000 -0.01611 -0.01548 2.07555 A3 2.06527 0.00024 0.00000 0.00427 0.00476 2.07004 A4 1.73304 -0.00020 0.00000 0.02995 0.02750 1.76054 A5 2.09407 0.00020 0.00000 -0.00792 -0.00746 2.08661 A6 2.11677 -0.00026 0.00000 -0.01104 -0.01196 2.10480 A7 1.77291 0.00005 0.00000 -0.00637 -0.00477 1.76814 A8 1.55538 0.00019 0.00000 0.01966 0.02020 1.57558 A9 2.00140 0.00005 0.00000 0.00136 0.00099 2.00239 A10 1.73541 0.00018 0.00000 -0.02971 -0.03172 1.70369 A11 2.09384 -0.00004 0.00000 0.00863 0.00920 2.10305 A12 2.11697 -0.00008 0.00000 0.00047 -0.00053 2.11644 A13 1.77363 -0.00012 0.00000 0.00528 0.00648 1.78011 A14 1.54725 0.00011 0.00000 -0.01311 -0.01280 1.53445 A15 2.00331 0.00005 0.00000 0.00596 0.00573 2.00904 A16 2.11413 0.00031 0.00000 0.00843 0.00716 2.12129 A17 2.06624 0.00006 0.00000 0.00342 0.00397 2.07022 A18 2.08946 -0.00036 0.00000 -0.01011 -0.00952 2.07994 A19 1.57221 0.00001 0.00000 0.04027 0.04262 1.61483 A20 1.59493 0.00011 0.00000 -0.02621 -0.02362 1.57131 A21 1.91499 -0.00013 0.00000 0.02522 0.01934 1.93433 A22 2.01122 0.00000 0.00000 -0.01008 -0.01028 2.00094 A23 2.09648 0.00005 0.00000 -0.01214 -0.01235 2.08413 A24 2.09163 -0.00004 0.00000 0.00432 0.00445 2.09607 A25 1.92166 -0.00029 0.00000 -0.01898 -0.02428 1.89737 A26 1.57603 0.00025 0.00000 -0.03827 -0.03602 1.54001 A27 1.57578 0.00013 0.00000 0.01804 0.02028 1.59606 A28 2.09505 -0.00003 0.00000 0.00998 0.00979 2.10484 A29 2.09490 0.00002 0.00000 -0.00058 -0.00067 2.09423 A30 2.01290 -0.00001 0.00000 0.00776 0.00756 2.02046 D1 -1.04832 -0.00013 0.00000 0.01298 0.01429 -1.03403 D2 -2.95464 -0.00013 0.00000 0.00367 0.00460 -2.95005 D3 0.60374 -0.00008 0.00000 0.05265 0.05254 0.65628 D4 1.91057 0.00004 0.00000 0.00784 0.00865 1.91922 D5 0.00424 0.00004 0.00000 -0.00147 -0.00104 0.00320 D6 -2.72056 0.00009 0.00000 0.04751 0.04690 -2.67367 D7 -0.00664 0.00006 0.00000 0.01940 0.01944 0.01280 D8 2.95958 0.00010 0.00000 0.02970 0.02933 2.98891 D9 -2.96814 -0.00005 0.00000 0.02656 0.02713 -2.94102 D10 -0.00192 -0.00001 0.00000 0.03686 0.03702 0.03509 D11 3.06806 -0.00027 0.00000 -0.15024 -0.14996 2.91809 D12 -1.20373 -0.00027 0.00000 -0.15957 -0.15995 -1.36369 D13 0.93443 -0.00030 0.00000 -0.15990 -0.16079 0.77365 D14 -1.06146 -0.00011 0.00000 -0.15027 -0.14976 -1.21122 D15 0.94994 -0.00011 0.00000 -0.15960 -0.15975 0.79019 D16 3.08810 -0.00014 0.00000 -0.15994 -0.16058 2.92752 D17 0.94608 -0.00002 0.00000 -0.14508 -0.14471 0.80137 D18 2.95747 -0.00002 0.00000 -0.15440 -0.15470 2.80278 D19 -1.18755 -0.00005 0.00000 -0.15474 -0.15553 -1.34308 D20 1.03953 0.00019 0.00000 0.00220 0.00129 1.04082 D21 -1.92439 0.00010 0.00000 -0.00961 -0.01000 -1.93439 D22 2.94823 0.00015 0.00000 -0.00801 -0.00874 2.93949 D23 -0.01569 0.00007 0.00000 -0.01982 -0.02003 -0.03572 D24 -0.60438 -0.00003 0.00000 0.03616 0.03611 -0.56826 D25 2.71489 -0.00012 0.00000 0.02435 0.02482 2.73971 D26 -0.87848 0.00000 0.00000 -0.13849 -0.13735 -1.01582 D27 -3.01374 -0.00001 0.00000 -0.12815 -0.12824 3.14121 D28 1.25651 0.00000 0.00000 -0.13575 -0.13528 1.12123 D29 -3.03299 0.00001 0.00000 -0.13895 -0.13816 3.11203 D30 1.11493 0.00001 0.00000 -0.12861 -0.12906 0.98587 D31 -0.89801 0.00002 0.00000 -0.13622 -0.13610 -1.03411 D32 1.24242 -0.00006 0.00000 -0.14259 -0.14168 1.10074 D33 -0.89284 -0.00006 0.00000 -0.13225 -0.13257 -1.02542 D34 -2.90578 -0.00005 0.00000 -0.13985 -0.13961 -3.04539 D35 -0.03199 -0.00008 0.00000 0.17294 0.17273 0.14073 D36 1.75864 0.00001 0.00000 0.11694 0.11616 1.87479 D37 -1.82224 -0.00006 0.00000 0.16329 0.16392 -1.65831 D38 -1.81405 -0.00003 0.00000 0.11142 0.11211 -1.70194 D39 -0.02342 0.00007 0.00000 0.05542 0.05554 0.03212 D40 2.67889 -0.00001 0.00000 0.10176 0.10331 2.78220 D41 1.77622 -0.00005 0.00000 0.15919 0.15829 1.93451 D42 -2.71634 0.00004 0.00000 0.10319 0.10172 -2.61462 D43 -0.01402 -0.00003 0.00000 0.14954 0.14949 0.13546 Item Value Threshold Converged? Maximum Force 0.002881 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.319360 0.001800 NO RMS Displacement 0.082789 0.001200 NO Predicted change in Energy=-4.537868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.150393 0.483980 0.075432 2 6 0 -1.813583 0.176190 0.205271 3 6 0 -2.742796 2.852275 0.270064 4 6 0 -3.604918 1.804038 0.115243 5 1 0 -3.850614 -0.305602 -0.240370 6 1 0 -4.657653 2.007461 -0.138075 7 6 0 -1.006990 1.230596 -1.411913 8 1 0 0.023288 1.102380 -1.044372 9 1 0 -1.350897 0.441939 -2.098377 10 6 0 -1.547223 2.501060 -1.489122 11 1 0 -0.948086 3.381418 -1.216225 12 1 0 -2.407152 2.693381 -2.145967 13 1 0 -3.085152 3.883597 0.111145 14 1 0 -1.468762 -0.845865 -0.010105 15 1 0 -1.823230 2.752137 0.866010 16 1 0 -1.173056 0.741678 0.900257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377917 0.000000 3 C 2.410983 2.833561 0.000000 4 C 1.396685 2.422163 1.366025 0.000000 5 H 1.101581 2.140144 3.385261 2.153464 0.000000 6 H 2.153697 3.400026 2.132361 1.101727 2.451945 7 C 2.713634 2.092284 2.910655 3.067616 3.437822 8 H 3.421788 2.406976 3.527194 3.873101 4.199518 9 H 2.822304 2.364635 3.654670 3.440354 3.203061 10 C 3.014398 2.889107 2.155802 2.700729 3.839577 11 H 3.861823 3.611541 2.389567 3.364475 4.792816 12 H 3.220011 3.495268 2.444404 2.708994 3.835203 13 H 3.400430 3.920538 1.098220 2.143534 4.273041 14 H 2.145620 1.099947 3.921466 3.406003 2.453187 15 H 2.744250 2.659355 1.100355 2.153359 3.831988 16 H 2.157917 1.101388 2.704783 2.767455 3.093080 6 7 8 9 10 6 H 0.000000 7 C 3.943796 0.000000 8 H 4.853015 1.101362 0.000000 9 H 4.150696 1.100674 1.853508 0.000000 10 C 3.426915 1.382712 2.149561 2.156320 0.000000 11 H 4.100128 2.160509 2.483368 3.095316 1.099303 12 H 3.093036 2.153841 3.106741 2.487354 1.099050 13 H 2.460641 3.698226 4.328139 4.442368 2.614859 14 H 4.280989 2.547546 2.663002 2.456260 3.659994 15 H 3.097851 2.858368 3.127441 3.787836 2.384506 16 H 3.850033 2.369125 2.311478 3.018821 2.990746 11 12 13 14 15 11 H 0.000000 12 H 1.861905 0.000000 13 H 2.565374 2.640237 0.000000 14 H 4.426709 4.238956 4.999522 0.000000 15 H 2.344691 3.068620 1.855390 3.720059 0.000000 16 H 3.390920 3.822515 3.761710 1.853778 2.113254 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 1.086040 0.912771 -0.301622 2 6 0 0.095435 1.464125 0.481554 3 6 0 0.667320 -1.310680 0.531310 4 6 0 1.369501 -0.454448 -0.268585 5 1 0 1.542438 1.527004 -1.094023 6 1 0 2.066399 -0.867018 -1.015528 7 6 0 -1.576022 0.398605 -0.188185 8 1 0 -2.195506 0.746110 0.653527 9 1 0 -1.622505 1.034398 -1.085454 10 6 0 -1.285468 -0.948013 -0.306886 11 1 0 -1.691526 -1.673580 0.412236 12 1 0 -0.975864 -1.359722 -1.277737 13 1 0 0.769634 -2.397340 0.409699 14 1 0 -0.223860 2.501294 0.302070 15 1 0 0.266523 -0.985260 1.503033 16 1 0 -0.076572 1.099954 1.506664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3853679 3.8644767 2.4560269 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 142.2825379619 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996208 -0.000399 -0.002021 -0.086976 Ang= -9.98 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) = 0.112470749838 A.U. after 14 cycles NFock= 13 Conv=0.40D-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 -0.003554244 -0.003907779 -0.001810276 2 6 0.003114036 -0.002303055 0.004909523 3 6 0.009754427 0.011053769 0.002048203 4 6 -0.011066913 -0.007658406 -0.000771172 5 1 -0.001386327 0.000303419 -0.000177838 6 1 -0.001113202 -0.001150334 -0.000959821 7 6 0.001843929 0.003300775 -0.004419772 8 1 -0.000466789 -0.000267991 0.000649341 9 1 -0.001158633 0.000131362 0.000543467 10 6 0.000826293 -0.002400025 0.000951388 11 1 -0.000191708 -0.000181005 0.000291179 12 1 0.000521021 0.000620627 -0.000128571 13 1 0.000174082 0.000519262 0.000283648 14 1 0.000640524 0.000251623 0.000067865 15 1 0.000822396 0.000987713 -0.000140673 16 1 0.001241109 0.000700044 -0.001336491 ------------------------------------------------------------------- Cartesian Forces: Max 0.011066913 RMS 0.003322227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015764639 RMS 0.001972617 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 16 17 18 21 22 25 26 29 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09054 0.00170 0.00259 0.01102 0.01242 Eigenvalues --- 0.01787 0.01921 0.02492 0.03075 0.03115 Eigenvalues --- 0.03472 0.03641 0.03788 0.04389 0.04693 Eigenvalues --- 0.05090 0.05396 0.05601 0.06176 0.06697 Eigenvalues --- 0.07778 0.08221 0.08543 0.10385 0.10548 Eigenvalues --- 0.11199 0.13581 0.16370 0.31424 0.31795 Eigenvalues --- 0.32057 0.32741 0.34117 0.34565 0.37508 Eigenvalues --- 0.37543 0.41113 0.41974 0.47324 0.56851 Eigenvalues --- 0.63524 0.93427 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D42 D40 1 -0.56880 -0.55177 -0.19907 0.19339 -0.18712 D3 D25 D6 A14 R1 1 0.17440 -0.17201 0.13881 0.13547 0.11032 RFO step: Lambda0=9.888650381D-06 Lambda=-1.34414217D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04090082 RMS(Int)= 0.00097555 Iteration 2 RMS(Cart)= 0.00116091 RMS(Int)= 0.00033136 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00033136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60389 0.00607 0.00000 0.00683 0.00697 2.61085 R2 2.63935 0.00288 0.00000 0.00053 0.00087 2.64022 R3 2.08169 0.00071 0.00000 0.00039 0.00039 2.08208 R4 3.95384 0.00304 0.00000 0.05721 0.05699 4.01084 R5 2.07860 -0.00005 0.00000 -0.00188 -0.00188 2.07671 R6 2.08132 0.00024 0.00000 -0.00113 -0.00113 2.08019 R7 2.58141 0.01576 0.00000 0.02856 0.02878 2.61019 R8 4.07387 0.00053 0.00000 -0.07159 -0.07161 4.00226 R9 2.07533 0.00039 0.00000 0.00114 0.00114 2.07647 R10 2.07937 0.00052 0.00000 0.00101 0.00101 2.08038 R11 2.08196 0.00107 0.00000 0.00013 0.00013 2.08209 R12 2.08127 -0.00019 0.00000 -0.00228 -0.00228 2.07899 R13 2.07997 -0.00007 0.00000 -0.00198 -0.00198 2.07799 R14 2.61295 -0.00123 0.00000 0.00138 0.00105 2.61399 R15 2.07738 -0.00018 0.00000 0.00173 0.00173 2.07911 R16 2.07690 -0.00022 0.00000 0.00143 0.00143 2.07834 A1 2.12252 -0.00066 0.00000 -0.00561 -0.00600 2.11651 A2 2.07555 0.00159 0.00000 0.01033 0.01053 2.08608 A3 2.07004 -0.00098 0.00000 -0.00321 -0.00305 2.06699 A4 1.76054 0.00036 0.00000 -0.01935 -0.01977 1.74077 A5 2.08661 -0.00070 0.00000 0.00657 0.00662 2.09323 A6 2.10480 0.00151 0.00000 0.01235 0.01150 2.11630 A7 1.76814 0.00025 0.00000 0.00551 0.00585 1.77399 A8 1.57558 -0.00184 0.00000 -0.02950 -0.02924 1.54634 A9 2.00239 -0.00023 0.00000 0.00043 0.00017 2.00255 A10 1.70369 -0.00060 0.00000 0.02363 0.02325 1.72695 A11 2.10305 0.00026 0.00000 -0.00672 -0.00667 2.09638 A12 2.11644 0.00040 0.00000 -0.00082 -0.00153 2.11491 A13 1.78011 0.00054 0.00000 -0.00452 -0.00435 1.77576 A14 1.53445 -0.00031 0.00000 0.01975 0.01989 1.55434 A15 2.00904 -0.00052 0.00000 -0.00621 -0.00638 2.00266 A16 2.12129 -0.00156 0.00000 -0.00728 -0.00760 2.11369 A17 2.07022 -0.00072 0.00000 -0.00343 -0.00329 2.06692 A18 2.07994 0.00220 0.00000 0.00878 0.00887 2.08881 A19 1.61483 -0.00055 0.00000 -0.03290 -0.03233 1.58251 A20 1.57131 -0.00100 0.00000 0.00166 0.00233 1.57364 A21 1.93433 0.00106 0.00000 -0.01125 -0.01264 1.92169 A22 2.00094 0.00032 0.00000 0.01187 0.01152 2.01246 A23 2.08413 -0.00055 0.00000 0.00893 0.00862 2.09276 A24 2.09607 0.00044 0.00000 -0.00002 -0.00027 2.09580 A25 1.89737 0.00139 0.00000 0.01759 0.01644 1.91382 A26 1.54001 -0.00108 0.00000 0.02725 0.02781 1.56782 A27 1.59606 -0.00012 0.00000 0.00182 0.00234 1.59840 A28 2.10484 0.00000 0.00000 -0.00777 -0.00819 2.09665 A29 2.09423 0.00003 0.00000 -0.00238 -0.00272 2.09151 A30 2.02046 -0.00014 0.00000 -0.00790 -0.00831 2.01215 D1 -1.03403 0.00101 0.00000 -0.00353 -0.00330 -1.03733 D2 -2.95005 0.00075 0.00000 0.00006 0.00022 -2.94983 D3 0.65628 -0.00057 0.00000 -0.04739 -0.04759 0.60869 D4 1.91922 0.00060 0.00000 0.00555 0.00579 1.92500 D5 0.00320 0.00034 0.00000 0.00915 0.00931 0.01250 D6 -2.67367 -0.00098 0.00000 -0.03830 -0.03850 -2.71217 D7 0.01280 -0.00004 0.00000 -0.00334 -0.00330 0.00950 D8 2.98891 -0.00037 0.00000 -0.01602 -0.01595 2.97296 D9 -2.94102 0.00010 0.00000 -0.01382 -0.01372 -2.95474 D10 0.03509 -0.00024 0.00000 -0.02649 -0.02637 0.00872 D11 2.91809 0.00096 0.00000 0.06885 0.06898 2.98707 D12 -1.36369 0.00122 0.00000 0.08013 0.08011 -1.28358 D13 0.77365 0.00152 0.00000 0.07813 0.07782 0.85147 D14 -1.21122 0.00042 0.00000 0.07087 0.07100 -1.14021 D15 0.79019 0.00068 0.00000 0.08215 0.08213 0.87232 D16 2.92752 0.00098 0.00000 0.08015 0.07984 3.00736 D17 0.80137 -0.00021 0.00000 0.06527 0.06525 0.86661 D18 2.80278 0.00005 0.00000 0.07655 0.07637 2.87915 D19 -1.34308 0.00035 0.00000 0.07455 0.07409 -1.26899 D20 1.04082 -0.00074 0.00000 0.00797 0.00797 1.04879 D21 -1.93439 -0.00013 0.00000 0.02185 0.02192 -1.91247 D22 2.93949 -0.00040 0.00000 0.01598 0.01586 2.95536 D23 -0.03572 0.00021 0.00000 0.02986 0.02982 -0.00590 D24 -0.56826 -0.00006 0.00000 -0.02970 -0.02961 -0.59787 D25 2.73971 0.00055 0.00000 -0.01582 -0.01565 2.72406 D26 -1.01582 -0.00001 0.00000 0.05791 0.05823 -0.95760 D27 3.14121 0.00016 0.00000 0.05282 0.05269 -3.08929 D28 1.12123 0.00031 0.00000 0.06040 0.06043 1.18166 D29 3.11203 -0.00024 0.00000 0.05832 0.05862 -3.11254 D30 0.98587 -0.00007 0.00000 0.05324 0.05309 1.03896 D31 -1.03411 0.00008 0.00000 0.06082 0.06083 -0.97328 D32 1.10074 0.00033 0.00000 0.06065 0.06109 1.16183 D33 -1.02542 0.00050 0.00000 0.05556 0.05556 -0.96986 D34 -3.04539 0.00065 0.00000 0.06314 0.06329 -2.98210 D35 0.14073 0.00057 0.00000 -0.07885 -0.07893 0.06181 D36 1.87479 0.00014 0.00000 -0.03689 -0.03714 1.83765 D37 -1.65831 -0.00022 0.00000 -0.09179 -0.09161 -1.74992 D38 -1.70194 0.00085 0.00000 -0.03410 -0.03391 -1.73585 D39 0.03212 0.00042 0.00000 0.00786 0.00788 0.04000 D40 2.78220 0.00005 0.00000 -0.04704 -0.04659 2.73561 D41 1.93451 0.00026 0.00000 -0.08441 -0.08469 1.84982 D42 -2.61462 -0.00017 0.00000 -0.04245 -0.04290 -2.65752 D43 0.13546 -0.00054 0.00000 -0.09735 -0.09737 0.03810 Item Value Threshold Converged? Maximum Force 0.015765 0.000450 NO RMS Force 0.001973 0.000300 NO Maximum Displacement 0.160019 0.001800 NO RMS Displacement 0.040898 0.001200 NO Predicted change in Energy=-7.625176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.148837 0.465834 0.086315 2 6 0 -1.805703 0.176298 0.231179 3 6 0 -2.740503 2.845107 0.247987 4 6 0 -3.612124 1.783859 0.100017 5 1 0 -3.847386 -0.332639 -0.211016 6 1 0 -4.660902 1.974075 -0.178970 7 6 0 -1.028615 1.233088 -1.437381 8 1 0 -0.000712 1.053373 -1.088870 9 1 0 -1.435575 0.468664 -2.115037 10 6 0 -1.533375 2.520741 -1.461738 11 1 0 -0.896804 3.369072 -1.169183 12 1 0 -2.366879 2.769052 -2.134933 13 1 0 -3.090786 3.873392 0.082633 14 1 0 -1.440369 -0.842068 0.038431 15 1 0 -1.840869 2.760280 0.876815 16 1 0 -1.157778 0.782531 0.882650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381603 0.000000 3 C 2.419465 2.827838 0.000000 4 C 1.397144 2.421696 1.381255 0.000000 5 H 1.101787 2.150121 3.396166 2.152128 0.000000 6 H 2.152094 3.398880 2.151493 1.101795 2.446174 7 C 2.721336 2.122443 2.893031 3.056381 3.449775 8 H 3.411298 2.402037 3.536092 3.871610 4.181932 9 H 2.789485 2.393157 3.596414 3.372472 3.175566 10 C 3.037899 2.904573 2.117907 2.702457 3.880816 11 H 3.882875 3.602903 2.383723 3.390683 4.829770 12 H 3.293966 3.554684 2.413231 2.741577 3.938762 13 H 3.408054 3.916887 1.098823 2.153658 4.283617 14 H 2.152154 1.098950 3.915293 3.408197 2.472948 15 H 2.756838 2.663653 1.100891 2.166601 3.843909 16 H 2.167664 1.100790 2.676198 2.763872 3.110257 6 7 8 9 10 6 H 0.000000 7 C 3.914865 0.000000 8 H 4.836629 1.100155 0.000000 9 H 4.051833 1.099626 1.858422 0.000000 10 C 3.424291 1.383266 2.154357 2.155778 0.000000 11 H 4.134607 2.156787 2.484329 3.097947 1.100217 12 H 3.117743 2.153304 3.104279 2.481836 1.099809 13 H 2.478126 3.678885 4.344363 4.377402 2.576874 14 H 4.283662 2.579502 2.633650 2.521005 3.683427 15 H 3.112136 2.889217 3.188045 3.790376 2.370815 16 H 3.849506 2.366903 2.301966 3.026848 2.942551 11 12 13 14 15 11 H 0.000000 12 H 1.858445 0.000000 13 H 2.575838 2.580931 0.000000 14 H 4.414463 4.315335 4.996138 0.000000 15 H 2.334094 3.057350 1.852576 3.720242 0.000000 16 H 3.311846 3.809725 3.732288 1.852534 2.092401 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 1.251011 0.701223 -0.294219 2 6 0 0.380342 1.421908 0.500371 3 6 0 0.387952 -1.405823 0.523889 4 6 0 1.259149 -0.695816 -0.279088 5 1 0 1.831594 1.220743 -1.073294 6 1 0 1.852587 -1.225137 -1.041716 7 6 0 -1.469478 0.680271 -0.229634 8 1 0 -2.009418 1.192905 0.580312 9 1 0 -1.342680 1.263889 -1.152938 10 6 0 -1.443297 -0.702033 -0.274071 11 1 0 -1.992456 -1.289218 0.477005 12 1 0 -1.259498 -1.215379 -1.229201 13 1 0 0.283717 -2.492457 0.398301 14 1 0 0.262834 2.503345 0.344240 15 1 0 0.083432 -1.024710 1.510794 16 1 0 0.095812 1.067640 1.503006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3777395 3.8566960 2.4542492 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 142.2004719108 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995435 0.001759 0.001799 0.095404 Ang= 10.95 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) = 0.111717412845 A.U. after 14 cycles NFock= 13 Conv=0.19D-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 0.000226783 -0.000728385 -0.000177000 2 6 0.000201272 -0.000013546 0.000392566 3 6 0.000357676 0.000543364 0.000126852 4 6 -0.000543692 -0.000046751 -0.000121670 5 1 -0.000212262 0.000011606 0.000027328 6 1 -0.000034208 -0.000003250 -0.000005358 7 6 -0.000317207 0.000531950 -0.000229662 8 1 0.000002351 -0.000066281 -0.000165113 9 1 -0.000183520 0.000006919 0.000158442 10 6 0.000367814 -0.000549394 -0.000138746 11 1 -0.000068311 -0.000125400 0.000320623 12 1 0.000162709 0.000206355 0.000014295 13 1 -0.000076111 -0.000041015 -0.000086374 14 1 0.000106356 0.000068563 -0.000026726 15 1 0.000028345 0.000180698 -0.000036635 16 1 -0.000017994 0.000024566 -0.000052822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728385 RMS 0.000243795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000664654 RMS 0.000134794 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09037 0.00153 0.00960 0.01125 0.01230 Eigenvalues --- 0.01781 0.01945 0.02488 0.03062 0.03128 Eigenvalues --- 0.03451 0.03628 0.03787 0.04389 0.04694 Eigenvalues --- 0.05090 0.05399 0.05602 0.06209 0.06712 Eigenvalues --- 0.07787 0.08242 0.08519 0.10366 0.10586 Eigenvalues --- 0.11184 0.13616 0.16374 0.31425 0.31795 Eigenvalues --- 0.32061 0.32747 0.34117 0.34567 0.37509 Eigenvalues --- 0.37542 0.41167 0.41986 0.47494 0.57403 Eigenvalues --- 0.63854 0.93500 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D42 D40 1 -0.57055 -0.54908 -0.19725 0.19042 -0.18832 D3 D25 D6 A14 R1 1 0.18122 -0.17366 0.14621 0.13231 0.11019 RFO step: Lambda0=2.740025780D-07 Lambda=-1.27688997D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02938346 RMS(Int)= 0.00046536 Iteration 2 RMS(Cart)= 0.00058009 RMS(Int)= 0.00015221 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61085 0.00019 0.00000 0.00019 0.00024 2.61109 R2 2.64022 0.00056 0.00000 0.00100 0.00111 2.64133 R3 2.08208 0.00012 0.00000 0.00018 0.00018 2.08226 R4 4.01084 0.00013 0.00000 -0.00693 -0.00697 4.00387 R5 2.07671 -0.00002 0.00000 -0.00015 -0.00015 2.07657 R6 2.08019 -0.00003 0.00000 -0.00008 -0.00008 2.08011 R7 2.61019 0.00066 0.00000 0.00026 0.00033 2.61052 R8 4.00226 -0.00003 0.00000 0.00364 0.00360 4.00587 R9 2.07647 0.00000 0.00000 0.00001 0.00001 2.07649 R10 2.08038 -0.00001 0.00000 -0.00028 -0.00028 2.08011 R11 2.08209 0.00003 0.00000 0.00006 0.00006 2.08215 R12 2.07899 -0.00004 0.00000 0.00019 0.00019 2.07918 R13 2.07799 -0.00003 0.00000 0.00020 0.00020 2.07819 R14 2.61399 -0.00049 0.00000 -0.00109 -0.00120 2.61279 R15 2.07911 -0.00005 0.00000 -0.00008 -0.00008 2.07903 R16 2.07834 -0.00009 0.00000 -0.00035 -0.00035 2.07798 A1 2.11651 -0.00007 0.00000 -0.00180 -0.00191 2.11461 A2 2.08608 0.00021 0.00000 0.00286 0.00292 2.08900 A3 2.06699 -0.00014 0.00000 -0.00124 -0.00120 2.06579 A4 1.74077 -0.00010 0.00000 -0.00679 -0.00709 1.73368 A5 2.09323 -0.00003 0.00000 0.00127 0.00133 2.09456 A6 2.11630 0.00010 0.00000 -0.00004 -0.00005 2.11626 A7 1.77399 0.00003 0.00000 -0.00036 -0.00016 1.77383 A8 1.54634 -0.00004 0.00000 0.00531 0.00533 1.55167 A9 2.00255 -0.00002 0.00000 -0.00034 -0.00035 2.00220 A10 1.72695 -0.00012 0.00000 0.00693 0.00662 1.73357 A11 2.09638 0.00002 0.00000 -0.00181 -0.00175 2.09462 A12 2.11491 0.00003 0.00000 0.00118 0.00118 2.11609 A13 1.77576 0.00006 0.00000 -0.00197 -0.00176 1.77400 A14 1.55434 0.00000 0.00000 -0.00294 -0.00292 1.55142 A15 2.00266 -0.00003 0.00000 -0.00027 -0.00029 2.00237 A16 2.11369 -0.00005 0.00000 0.00111 0.00102 2.11471 A17 2.06692 0.00001 0.00000 -0.00042 -0.00040 2.06653 A18 2.08881 0.00004 0.00000 -0.00058 -0.00054 2.08827 A19 1.58251 -0.00007 0.00000 -0.00875 -0.00847 1.57404 A20 1.57364 -0.00011 0.00000 0.01205 0.01237 1.58600 A21 1.92169 0.00017 0.00000 -0.00277 -0.00350 1.91819 A22 2.01246 0.00000 0.00000 -0.00075 -0.00075 2.01171 A23 2.09276 -0.00006 0.00000 0.00203 0.00208 2.09484 A24 2.09580 0.00005 0.00000 -0.00149 -0.00146 2.09434 A25 1.91382 0.00015 0.00000 0.00603 0.00531 1.91912 A26 1.56782 -0.00015 0.00000 0.00710 0.00741 1.57523 A27 1.59840 -0.00009 0.00000 -0.01368 -0.01338 1.58502 A28 2.09665 0.00001 0.00000 -0.00246 -0.00243 2.09421 A29 2.09151 0.00004 0.00000 0.00241 0.00247 2.09398 A30 2.01215 -0.00002 0.00000 0.00010 0.00009 2.01225 D1 -1.03733 0.00009 0.00000 -0.00709 -0.00689 -1.04422 D2 -2.94983 0.00013 0.00000 -0.00258 -0.00244 -2.95227 D3 0.60869 0.00000 0.00000 -0.00500 -0.00497 0.60372 D4 1.92500 0.00005 0.00000 -0.00832 -0.00821 1.91680 D5 0.01250 0.00009 0.00000 -0.00380 -0.00376 0.00874 D6 -2.71217 -0.00004 0.00000 -0.00623 -0.00628 -2.71845 D7 0.00950 -0.00001 0.00000 -0.00976 -0.00975 -0.00025 D8 2.97296 -0.00003 0.00000 -0.00918 -0.00927 2.96369 D9 -2.95474 -0.00001 0.00000 -0.00896 -0.00887 -2.96360 D10 0.00872 -0.00003 0.00000 -0.00838 -0.00838 0.00034 D11 2.98707 0.00013 0.00000 0.05317 0.05316 3.04024 D12 -1.28358 0.00013 0.00000 0.05252 0.05245 -1.23113 D13 0.85147 0.00018 0.00000 0.05549 0.05542 0.90689 D14 -1.14021 0.00007 0.00000 0.05196 0.05200 -1.08822 D15 0.87232 0.00007 0.00000 0.05131 0.05129 0.92361 D16 3.00736 0.00012 0.00000 0.05428 0.05425 3.06162 D17 0.86661 0.00004 0.00000 0.05274 0.05278 0.91939 D18 2.87915 0.00004 0.00000 0.05209 0.05207 2.93122 D19 -1.26899 0.00009 0.00000 0.05506 0.05504 -1.21396 D20 1.04879 -0.00007 0.00000 -0.00545 -0.00565 1.04313 D21 -1.91247 -0.00005 0.00000 -0.00606 -0.00616 -1.91863 D22 2.95536 -0.00007 0.00000 -0.00388 -0.00402 2.95134 D23 -0.00590 -0.00004 0.00000 -0.00448 -0.00452 -0.01042 D24 -0.59787 0.00000 0.00000 -0.00649 -0.00653 -0.60440 D25 2.72406 0.00003 0.00000 -0.00710 -0.00704 2.71702 D26 -0.95760 0.00006 0.00000 0.05361 0.05366 -0.90394 D27 -3.08929 0.00009 0.00000 0.05196 0.05194 -3.03734 D28 1.18166 0.00011 0.00000 0.05178 0.05182 1.23347 D29 -3.11254 0.00006 0.00000 0.05374 0.05378 -3.05876 D30 1.03896 0.00008 0.00000 0.05210 0.05206 1.09102 D31 -0.97328 0.00011 0.00000 0.05192 0.05193 -0.92135 D32 1.16183 0.00009 0.00000 0.05483 0.05485 1.21668 D33 -0.96986 0.00011 0.00000 0.05318 0.05313 -0.91673 D34 -2.98210 0.00013 0.00000 0.05300 0.05301 -2.92909 D35 0.06181 -0.00006 0.00000 -0.06352 -0.06354 -0.00173 D36 1.83765 -0.00014 0.00000 -0.05178 -0.05188 1.78577 D37 -1.74992 -0.00007 0.00000 -0.05160 -0.05152 -1.80144 D38 -1.73585 -0.00005 0.00000 -0.05165 -0.05157 -1.78742 D39 0.04000 -0.00013 0.00000 -0.03991 -0.03992 0.00008 D40 2.73561 -0.00006 0.00000 -0.03973 -0.03955 2.69606 D41 1.84982 -0.00005 0.00000 -0.05094 -0.05105 1.79878 D42 -2.65752 -0.00013 0.00000 -0.03921 -0.03939 -2.69691 D43 0.03810 -0.00007 0.00000 -0.03902 -0.03903 -0.00093 Item Value Threshold Converged? Maximum Force 0.000665 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.109363 0.001800 NO RMS Displacement 0.029377 0.001200 NO Predicted change in Energy=-6.835603D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.140760 0.460467 0.092218 2 6 0 -1.794470 0.185987 0.238282 3 6 0 -2.754318 2.845594 0.241330 4 6 0 -3.615076 1.775259 0.093598 5 1 0 -3.833862 -0.345707 -0.197336 6 1 0 -4.663352 1.954564 -0.194479 7 6 0 -1.046907 1.224346 -1.450528 8 1 0 -0.016266 1.009403 -1.130941 9 1 0 -1.493448 0.480615 -2.126455 10 6 0 -1.514840 2.525384 -1.448278 11 1 0 -0.856371 3.346056 -1.126879 12 1 0 -2.332878 2.816205 -2.123114 13 1 0 -3.113456 3.868516 0.062225 14 1 0 -1.418088 -0.830532 0.057879 15 1 0 -1.862065 2.776455 0.882224 16 1 0 -1.151059 0.808047 0.879150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381727 0.000000 3 C 2.420827 2.827513 0.000000 4 C 1.397732 2.421017 1.381429 0.000000 5 H 1.101884 2.152111 3.397388 2.151977 0.000000 6 H 2.152396 3.397886 2.151343 1.101827 2.445262 7 C 2.710682 2.118755 2.899325 3.046854 3.435503 8 H 3.399987 2.390564 3.570946 3.877817 4.157161 9 H 2.763432 2.401959 3.576217 3.332573 3.143541 10 C 3.046412 2.897491 2.119815 2.711283 3.896907 11 H 3.877016 3.567875 2.392626 3.401091 4.833075 12 H 3.333147 3.575489 2.401889 2.764310 3.994905 13 H 3.408290 3.915576 1.098830 2.152750 4.283227 14 H 2.153011 1.098872 3.915747 3.408545 2.477127 15 H 2.760973 2.670160 1.100745 2.167342 3.847250 16 H 2.167713 1.100748 2.669991 2.761153 3.112459 6 7 8 9 10 6 H 0.000000 7 C 3.897378 0.000000 8 H 4.833809 1.100254 0.000000 9 H 3.994165 1.099733 1.858153 0.000000 10 C 3.436710 1.382630 2.155140 2.154405 0.000000 11 H 4.159174 2.154693 2.483091 3.100930 1.100173 12 H 3.145341 2.154091 3.100909 2.481861 1.099621 13 H 2.476144 3.681125 4.380726 4.346564 2.577051 14 H 4.283945 2.575964 2.600723 2.548745 3.679679 15 H 3.111592 2.918092 3.253042 3.802488 2.369565 16 H 3.847516 2.368872 2.317060 3.042713 2.915219 11 12 13 14 15 11 H 0.000000 12 H 1.858306 0.000000 13 H 2.604105 2.548012 0.000000 14 H 4.377563 4.346523 4.995532 0.000000 15 H 2.317835 3.042253 1.852289 3.726529 0.000000 16 H 3.248458 3.800392 3.726236 1.852223 2.092886 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 1.250909 0.705614 -0.286677 2 6 0 0.375722 1.415377 0.512982 3 6 0 0.392069 -1.412088 0.512155 4 6 0 1.258770 -0.692096 -0.287085 5 1 0 1.834812 1.232552 -1.058391 6 1 0 1.848560 -1.212672 -1.058558 7 6 0 -1.459471 0.683874 -0.252583 8 1 0 -2.007766 1.232189 0.527982 9 1 0 -1.305867 1.233755 -1.192503 10 6 0 -1.452271 -0.698737 -0.251491 11 1 0 -1.995053 -1.250868 0.530123 12 1 0 -1.293800 -1.248076 -1.190789 13 1 0 0.286187 -2.496577 0.370381 14 1 0 0.258301 2.498877 0.372409 15 1 0 0.096650 -1.046848 1.507629 16 1 0 0.083608 1.045997 1.507906 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774435 3.8586253 2.4549934 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 142.2074830529 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000570 0.000014 0.000517 Ang= -0.09 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) = 0.111655538655 A.U. after 14 cycles NFock= 13 Conv=0.12D-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 -0.000174707 0.000147964 -0.000094212 2 6 0.000008366 -0.000190390 0.000127390 3 6 0.000181775 0.000349739 0.000166554 4 6 -0.000155839 -0.000378908 -0.000091858 5 1 0.000064797 -0.000020115 0.000070260 6 1 -0.000021665 -0.000033100 0.000015572 7 6 0.000100771 -0.000242215 -0.000071284 8 1 -0.000024519 0.000027489 0.000017878 9 1 0.000026794 0.000012219 0.000024272 10 6 0.000024060 0.000173728 -0.000164514 11 1 -0.000055561 0.000030304 0.000082597 12 1 -0.000032434 0.000063509 0.000011608 13 1 -0.000010098 0.000047185 -0.000031706 14 1 -0.000008258 -0.000026667 -0.000031466 15 1 0.000063276 0.000016952 -0.000037831 16 1 0.000013241 0.000022305 0.000006742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378908 RMS 0.000116103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000442101 RMS 0.000065123 Search for a saddle point. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 14 15 16 18 19 20 22 23 24 25 26 27 28 30 31 32 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09228 0.00173 0.01075 0.01135 0.01199 Eigenvalues --- 0.01758 0.02085 0.02491 0.03049 0.03109 Eigenvalues --- 0.03479 0.03625 0.03781 0.04384 0.04693 Eigenvalues --- 0.05032 0.05447 0.05564 0.06240 0.06705 Eigenvalues --- 0.07684 0.08271 0.08466 0.10357 0.10677 Eigenvalues --- 0.11227 0.13646 0.16398 0.31425 0.31796 Eigenvalues --- 0.32071 0.32752 0.34123 0.34556 0.37512 Eigenvalues --- 0.37542 0.41243 0.41995 0.47717 0.57631 Eigenvalues --- 0.64489 0.93390 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D40 D25 1 -0.56843 -0.55144 -0.19926 -0.19179 -0.18452 D3 D42 D6 A14 R1 1 0.18286 0.17885 0.15871 0.12580 0.11299 RFO step: Lambda0=2.096547786D-08 Lambda=-1.81957579D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124741 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61109 0.00009 0.00000 0.00022 0.00022 2.61131 R2 2.64133 -0.00004 0.00000 -0.00046 -0.00046 2.64087 R3 2.08226 -0.00004 0.00000 -0.00007 -0.00007 2.08219 R4 4.00387 0.00012 0.00000 0.00112 0.00112 4.00498 R5 2.07657 0.00003 0.00000 0.00003 0.00003 2.07659 R6 2.08011 0.00002 0.00000 0.00003 0.00003 2.08014 R7 2.61052 0.00044 0.00000 0.00079 0.00079 2.61131 R8 4.00587 0.00002 0.00000 -0.00112 -0.00112 4.00475 R9 2.07649 0.00005 0.00000 0.00011 0.00011 2.07660 R10 2.08011 0.00003 0.00000 0.00004 0.00004 2.08014 R11 2.08215 0.00001 0.00000 0.00002 0.00002 2.08217 R12 2.07918 -0.00002 0.00000 -0.00007 -0.00007 2.07911 R13 2.07819 -0.00003 0.00000 -0.00019 -0.00019 2.07801 R14 2.61279 0.00030 0.00000 0.00050 0.00050 2.61330 R15 2.07903 0.00001 0.00000 0.00008 0.00008 2.07911 R16 2.07798 0.00003 0.00000 0.00002 0.00002 2.07800 A1 2.11461 0.00004 0.00000 0.00049 0.00049 2.11510 A2 2.08900 -0.00008 0.00000 -0.00077 -0.00077 2.08823 A3 2.06579 0.00005 0.00000 0.00051 0.00051 2.06630 A4 1.73368 0.00000 0.00000 0.00013 0.00012 1.73381 A5 2.09456 0.00000 0.00000 -0.00019 -0.00019 2.09437 A6 2.11626 -0.00001 0.00000 -0.00008 -0.00008 2.11618 A7 1.77383 0.00001 0.00000 0.00007 0.00007 1.77390 A8 1.55167 -0.00002 0.00000 -0.00065 -0.00065 1.55102 A9 2.00220 0.00001 0.00000 0.00045 0.00045 2.00265 A10 1.73357 -0.00003 0.00000 0.00027 0.00027 1.73384 A11 2.09462 0.00003 0.00000 -0.00027 -0.00027 2.09435 A12 2.11609 0.00000 0.00000 0.00005 0.00005 2.11614 A13 1.77400 0.00000 0.00000 -0.00008 -0.00008 1.77392 A14 1.55142 -0.00003 0.00000 -0.00034 -0.00034 1.55108 A15 2.00237 -0.00001 0.00000 0.00028 0.00028 2.00266 A16 2.11471 0.00003 0.00000 0.00037 0.00037 2.11508 A17 2.06653 -0.00005 0.00000 -0.00015 -0.00015 2.06637 A18 2.08827 0.00002 0.00000 -0.00009 -0.00009 2.08817 A19 1.57404 0.00000 0.00000 -0.00019 -0.00019 1.57385 A20 1.58600 -0.00002 0.00000 -0.00033 -0.00033 1.58567 A21 1.91819 0.00002 0.00000 0.00065 0.00065 1.91884 A22 2.01171 0.00001 0.00000 0.00027 0.00027 2.01198 A23 2.09484 -0.00001 0.00000 -0.00060 -0.00060 2.09424 A24 2.09434 0.00000 0.00000 0.00027 0.00027 2.09461 A25 1.91912 -0.00001 0.00000 -0.00025 -0.00026 1.91887 A26 1.57523 -0.00007 0.00000 -0.00137 -0.00137 1.57386 A27 1.58502 0.00001 0.00000 0.00079 0.00079 1.58581 A28 2.09421 0.00005 0.00000 0.00002 0.00002 2.09423 A29 2.09398 0.00001 0.00000 0.00054 0.00054 2.09452 A30 2.01225 -0.00003 0.00000 -0.00023 -0.00023 2.01201 D1 -1.04422 0.00002 0.00000 0.00119 0.00119 -1.04303 D2 -2.95227 0.00000 0.00000 0.00109 0.00109 -2.95118 D3 0.60372 -0.00002 0.00000 0.00048 0.00048 0.60420 D4 1.91680 0.00005 0.00000 0.00273 0.00273 1.91952 D5 0.00874 0.00004 0.00000 0.00263 0.00263 0.01138 D6 -2.71845 0.00002 0.00000 0.00202 0.00202 -2.71643 D7 -0.00025 0.00001 0.00000 0.00032 0.00032 0.00007 D8 2.96369 0.00003 0.00000 0.00110 0.00110 2.96479 D9 -2.96360 -0.00001 0.00000 -0.00107 -0.00107 -2.96468 D10 0.00034 0.00001 0.00000 -0.00029 -0.00029 0.00005 D11 3.04024 -0.00002 0.00000 -0.00286 -0.00286 3.03737 D12 -1.23113 -0.00002 0.00000 -0.00260 -0.00260 -1.23372 D13 0.90689 -0.00002 0.00000 -0.00228 -0.00228 0.90460 D14 -1.08822 -0.00002 0.00000 -0.00300 -0.00300 -1.09121 D15 0.92361 -0.00001 0.00000 -0.00273 -0.00273 0.92088 D16 3.06162 -0.00001 0.00000 -0.00242 -0.00242 3.05920 D17 0.91939 -0.00001 0.00000 -0.00268 -0.00268 0.91672 D18 2.93122 0.00000 0.00000 -0.00241 -0.00241 2.92881 D19 -1.21396 0.00000 0.00000 -0.00210 -0.00210 -1.21605 D20 1.04313 0.00000 0.00000 -0.00010 -0.00010 1.04303 D21 -1.91863 -0.00001 0.00000 -0.00089 -0.00089 -1.91952 D22 2.95134 -0.00001 0.00000 -0.00012 -0.00012 2.95122 D23 -0.01042 -0.00002 0.00000 -0.00091 -0.00091 -0.01133 D24 -0.60440 0.00005 0.00000 0.00012 0.00012 -0.60428 D25 2.71702 0.00004 0.00000 -0.00066 -0.00066 2.71636 D26 -0.90394 0.00004 0.00000 -0.00085 -0.00085 -0.90479 D27 -3.03734 0.00001 0.00000 -0.00022 -0.00022 -3.03756 D28 1.23347 0.00005 0.00000 0.00003 0.00003 1.23350 D29 -3.05876 0.00002 0.00000 -0.00063 -0.00063 -3.05939 D30 1.09102 -0.00001 0.00000 0.00000 0.00000 1.09102 D31 -0.92135 0.00003 0.00000 0.00025 0.00025 -0.92110 D32 1.21668 0.00003 0.00000 -0.00084 -0.00084 1.21584 D33 -0.91673 0.00001 0.00000 -0.00021 -0.00021 -0.91693 D34 -2.92909 0.00004 0.00000 0.00004 0.00004 -2.92905 D35 -0.00173 0.00004 0.00000 0.00184 0.00184 0.00011 D36 1.78577 -0.00003 0.00000 -0.00004 -0.00004 1.78572 D37 -1.80144 0.00003 0.00000 0.00074 0.00074 -1.80070 D38 -1.78742 0.00003 0.00000 0.00194 0.00194 -1.78548 D39 0.00008 -0.00004 0.00000 0.00005 0.00005 0.00013 D40 2.69606 0.00003 0.00000 0.00083 0.00083 2.69689 D41 1.79878 0.00003 0.00000 0.00200 0.00200 1.80078 D42 -2.69691 -0.00004 0.00000 0.00011 0.00011 -2.69679 D43 -0.00093 0.00002 0.00000 0.00090 0.00090 -0.00004 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.004345 0.001800 NO RMS Displacement 0.001247 0.001200 NO Predicted change in Energy=-8.993197D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.141170 0.460500 0.092321 2 6 0 -1.794955 0.184843 0.237968 3 6 0 -2.753796 2.845927 0.240739 4 6 0 -3.614909 1.775240 0.093729 5 1 0 -3.834609 -0.345931 -0.195572 6 1 0 -4.663537 1.954642 -0.193051 7 6 0 -1.046326 1.224765 -1.450150 8 1 0 -0.015927 1.011217 -1.128970 9 1 0 -1.491148 0.480485 -2.126446 10 6 0 -1.515227 2.525739 -1.448796 11 1 0 -0.857736 3.346962 -1.126656 12 1 0 -2.333024 2.816257 -2.124072 13 1 0 -3.113290 3.868746 0.061414 14 1 0 -1.419535 -0.831844 0.056426 15 1 0 -1.861073 2.776950 0.881029 16 1 0 -1.150952 0.806162 0.878984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381844 0.000000 3 C 2.421229 2.828560 0.000000 4 C 1.397489 2.421239 1.381846 0.000000 5 H 1.101849 2.151713 3.398012 2.152053 0.000000 6 H 2.152093 3.398048 2.151667 1.101839 2.445356 7 C 2.711400 2.119345 2.898746 3.046999 3.437379 8 H 3.400291 2.390890 3.569060 3.877034 4.158776 9 H 2.765122 2.402115 3.576753 3.334056 3.146911 10 C 3.046956 2.898830 2.119221 2.711327 3.898281 11 H 3.877065 3.569253 2.390784 3.400243 4.833854 12 H 3.333930 3.576743 2.402136 2.765065 3.996661 13 H 3.408501 3.916672 1.098887 2.153006 4.283673 14 H 2.153014 1.098886 3.916660 3.408512 2.476328 15 H 2.761639 2.671501 1.100765 2.167765 3.847896 16 H 2.167784 1.100763 2.671536 2.761670 3.111913 6 7 8 9 10 6 H 0.000000 7 C 3.898363 0.000000 8 H 4.833867 1.100219 0.000000 9 H 3.996900 1.099634 1.858201 0.000000 10 C 3.437281 1.382897 2.154986 2.154728 0.000000 11 H 4.158641 2.154979 2.482811 3.101206 1.100216 12 H 3.146826 2.154671 3.101182 2.482859 1.099632 13 H 2.476250 3.680734 4.379057 4.347228 2.576472 14 H 4.283725 2.576567 2.602337 2.547994 3.680790 15 H 3.111855 2.916760 3.249996 3.802040 2.368713 16 H 3.847924 2.368764 2.315645 3.042107 2.916882 11 12 13 14 15 11 H 0.000000 12 H 1.858214 0.000000 13 H 2.602170 2.548116 0.000000 14 H 4.379237 4.347146 4.996437 0.000000 15 H 2.315685 3.042189 1.852521 3.728046 0.000000 16 H 3.250266 3.802121 3.728084 1.852513 2.094822 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 1.255202 0.698559 -0.286644 2 6 0 0.383956 1.414255 0.512231 3 6 0 0.383485 -1.414304 0.512271 4 6 0 1.255002 -0.698929 -0.286600 5 1 0 1.843368 1.222350 -1.057213 6 1 0 1.843023 -1.223007 -1.057068 7 6 0 -1.455968 0.691630 -0.252046 8 1 0 -2.000628 1.241611 0.529841 9 1 0 -1.300618 1.241677 -1.191466 10 6 0 -1.456095 -0.691267 -0.252100 11 1 0 -2.000960 -1.241199 0.529674 12 1 0 -1.300873 -1.241182 -1.191615 13 1 0 0.271861 -2.498234 0.370187 14 1 0 0.272609 2.498203 0.370062 15 1 0 0.089192 -1.047356 1.507471 16 1 0 0.089539 1.047467 1.507452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764110 3.8582708 2.4540610 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 142.1991780108 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000072 0.000052 0.002754 Ang= 0.32 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) = 0.111654647762 A.U. after 11 cycles NFock= 10 Conv=0.38D-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 -0.000014436 0.000003925 0.000002992 2 6 0.000001331 -0.000006290 0.000004648 3 6 0.000000233 0.000009051 0.000013059 4 6 -0.000001851 -0.000010120 0.000002407 5 1 0.000005735 0.000000929 -0.000002111 6 1 -0.000002104 -0.000004058 -0.000005416 7 6 0.000006749 -0.000006743 0.000000572 8 1 -0.000000547 -0.000000588 -0.000000273 9 1 -0.000001389 0.000002527 -0.000001987 10 6 0.000005153 0.000000069 -0.000012373 11 1 0.000000207 0.000002659 0.000000510 12 1 -0.000003822 0.000004195 -0.000001185 13 1 0.000001774 0.000002044 0.000000952 14 1 0.000000897 -0.000000426 0.000001660 15 1 0.000002928 -0.000000474 -0.000001819 16 1 -0.000000858 0.000003299 -0.000001636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014436 RMS 0.000004812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013644 RMS 0.000002721 Search for a saddle point. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 14 15 16 18 19 20 22 23 24 25 26 27 28 30 31 32 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09222 0.00190 0.01128 0.01159 0.01280 Eigenvalues --- 0.01875 0.02078 0.02480 0.03058 0.03113 Eigenvalues --- 0.03491 0.03637 0.03780 0.04381 0.04682 Eigenvalues --- 0.05012 0.05491 0.05548 0.06247 0.06721 Eigenvalues --- 0.07738 0.08300 0.08444 0.10372 0.10724 Eigenvalues --- 0.11239 0.13691 0.16409 0.31425 0.31797 Eigenvalues --- 0.32072 0.32754 0.34122 0.34552 0.37513 Eigenvalues --- 0.37541 0.41280 0.42003 0.47903 0.57842 Eigenvalues --- 0.64629 0.93212 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D40 D42 1 -0.56853 -0.55348 -0.19544 -0.18836 0.18492 D3 D25 D6 A14 R1 1 0.18065 -0.17020 0.14627 0.12752 0.11419 RFO step: Lambda0=6.563179167D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61131 0.00000 0.00000 0.00004 0.00004 2.61134 R2 2.64087 -0.00001 0.00000 -0.00002 -0.00002 2.64085 R3 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R4 4.00498 0.00001 0.00000 -0.00015 -0.00015 4.00483 R5 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R6 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R7 2.61131 0.00001 0.00000 0.00004 0.00004 2.61135 R8 4.00475 0.00001 0.00000 0.00006 0.00006 4.00481 R9 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R10 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R11 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R12 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R13 2.07801 0.00000 0.00000 0.00001 0.00001 2.07801 R14 2.61330 0.00001 0.00000 0.00002 0.00002 2.61332 R15 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R16 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 A1 2.11510 0.00000 0.00000 -0.00002 -0.00002 2.11507 A2 2.08823 0.00000 0.00000 -0.00004 -0.00004 2.08819 A3 2.06630 0.00000 0.00000 0.00005 0.00005 2.06634 A4 1.73381 0.00000 0.00000 0.00000 0.00000 1.73381 A5 2.09437 0.00000 0.00000 0.00001 0.00001 2.09438 A6 2.11618 0.00000 0.00000 -0.00004 -0.00004 2.11614 A7 1.77390 0.00000 0.00000 0.00001 0.00001 1.77391 A8 1.55102 0.00000 0.00000 0.00005 0.00005 1.55107 A9 2.00265 0.00000 0.00000 0.00001 0.00001 2.00265 A10 1.73384 0.00000 0.00000 -0.00004 -0.00004 1.73380 A11 2.09435 0.00000 0.00000 0.00002 0.00002 2.09438 A12 2.11614 0.00000 0.00000 0.00000 0.00000 2.11614 A13 1.77392 0.00000 0.00000 0.00000 0.00000 1.77391 A14 1.55108 0.00000 0.00000 0.00001 0.00001 1.55109 A15 2.00266 0.00000 0.00000 -0.00001 -0.00001 2.00265 A16 2.11508 0.00000 0.00000 -0.00002 -0.00002 2.11506 A17 2.06637 0.00000 0.00000 -0.00002 -0.00002 2.06635 A18 2.08817 0.00000 0.00000 0.00003 0.00003 2.08820 A19 1.57385 0.00000 0.00000 0.00003 0.00003 1.57388 A20 1.58567 0.00000 0.00000 0.00009 0.00009 1.58576 A21 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A22 2.01198 0.00000 0.00000 0.00000 0.00000 2.01199 A23 2.09424 0.00000 0.00000 0.00000 0.00000 2.09423 A24 2.09461 0.00000 0.00000 -0.00004 -0.00004 2.09457 A25 1.91887 0.00000 0.00000 -0.00002 -0.00002 1.91885 A26 1.57386 0.00000 0.00000 0.00000 0.00000 1.57386 A27 1.58581 0.00000 0.00000 0.00000 0.00000 1.58581 A28 2.09423 0.00000 0.00000 -0.00001 -0.00001 2.09422 A29 2.09452 0.00000 0.00000 0.00002 0.00002 2.09455 A30 2.01201 0.00000 0.00000 -0.00001 -0.00001 2.01201 D1 -1.04303 0.00000 0.00000 -0.00004 -0.00004 -1.04307 D2 -2.95118 0.00000 0.00000 -0.00006 -0.00006 -2.95124 D3 0.60420 0.00000 0.00000 0.00001 0.00001 0.60421 D4 1.91952 0.00000 0.00000 -0.00015 -0.00015 1.91938 D5 0.01138 0.00000 0.00000 -0.00016 -0.00016 0.01121 D6 -2.71643 0.00000 0.00000 -0.00009 -0.00009 -2.71652 D7 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D8 2.96479 0.00000 0.00000 -0.00013 -0.00013 2.96466 D9 -2.96468 0.00000 0.00000 0.00006 0.00006 -2.96462 D10 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D11 3.03737 0.00000 0.00000 0.00011 0.00011 3.03748 D12 -1.23372 0.00000 0.00000 0.00011 0.00011 -1.23362 D13 0.90460 0.00000 0.00000 0.00010 0.00010 0.90470 D14 -1.09121 0.00000 0.00000 0.00012 0.00012 -1.09110 D15 0.92088 0.00000 0.00000 0.00012 0.00012 0.92099 D16 3.05920 0.00000 0.00000 0.00011 0.00011 3.05931 D17 0.91672 0.00000 0.00000 0.00013 0.00013 0.91685 D18 2.92881 0.00000 0.00000 0.00014 0.00014 2.92894 D19 -1.21605 0.00000 0.00000 0.00013 0.00013 -1.21593 D20 1.04303 0.00000 0.00000 0.00004 0.00004 1.04307 D21 -1.91952 0.00000 0.00000 0.00011 0.00011 -1.91940 D22 2.95122 0.00000 0.00000 0.00002 0.00002 2.95124 D23 -0.01133 0.00000 0.00000 0.00009 0.00009 -0.01123 D24 -0.60428 0.00000 0.00000 0.00005 0.00005 -0.60423 D25 2.71636 0.00000 0.00000 0.00013 0.00013 2.71649 D26 -0.90479 0.00000 0.00000 0.00002 0.00002 -0.90477 D27 -3.03756 0.00000 0.00000 0.00003 0.00003 -3.03753 D28 1.23350 0.00000 0.00000 0.00004 0.00004 1.23354 D29 -3.05939 0.00000 0.00000 0.00001 0.00001 -3.05938 D30 1.09102 0.00000 0.00000 0.00002 0.00002 1.09104 D31 -0.92110 0.00000 0.00000 0.00003 0.00003 -0.92107 D32 1.21584 0.00000 0.00000 0.00001 0.00001 1.21585 D33 -0.91693 0.00000 0.00000 0.00003 0.00003 -0.91691 D34 -2.92905 0.00000 0.00000 0.00003 0.00003 -2.92902 D35 0.00011 0.00000 0.00000 -0.00007 -0.00007 0.00004 D36 1.78572 0.00000 0.00000 -0.00008 -0.00008 1.78564 D37 -1.80070 0.00000 0.00000 -0.00007 -0.00007 -1.80077 D38 -1.78548 0.00000 0.00000 -0.00010 -0.00010 -1.78558 D39 0.00013 0.00000 0.00000 -0.00011 -0.00011 0.00002 D40 2.69689 0.00000 0.00000 -0.00010 -0.00010 2.69679 D41 1.80078 0.00000 0.00000 0.00002 0.00002 1.80080 D42 -2.69679 0.00000 0.00000 0.00001 0.00001 -2.69679 D43 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000232 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-2.433068D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1193 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3818 -DE/DX = 0.0 ! ! R8 R(3,10) 2.1192 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1002 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0996 -DE/DX = 0.0 ! ! R14 R(7,10) 1.3829 -DE/DX = 0.0 ! ! R15 R(10,11) 1.1002 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1861 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6469 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3901 -DE/DX = 0.0 ! ! A4 A(1,2,7) 99.3399 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.9986 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.2482 -DE/DX = 0.0 ! ! A7 A(7,2,14) 101.6368 -DE/DX = 0.0 ! ! A8 A(7,2,16) 88.867 -DE/DX = 0.0 ! ! A9 A(14,2,16) 114.7432 -DE/DX = 0.0 ! ! A10 A(4,3,10) 99.3417 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.9976 -DE/DX = 0.0 ! ! A12 A(4,3,15) 121.2461 -DE/DX = 0.0 ! ! A13 A(10,3,13) 101.6379 -DE/DX = 0.0 ! ! A14 A(10,3,15) 88.8703 -DE/DX = 0.0 ! ! A15 A(13,3,15) 114.7438 -DE/DX = 0.0 ! ! A16 A(1,4,3) 121.1851 -DE/DX = 0.0 ! ! A17 A(1,4,6) 118.3945 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6434 -DE/DX = 0.0 ! ! A19 A(2,7,8) 90.1751 -DE/DX = 0.0 ! ! A20 A(2,7,9) 90.8524 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.9415 -DE/DX = 0.0 ! ! A22 A(8,7,9) 115.2782 -DE/DX = 0.0 ! ! A23 A(8,7,10) 119.9911 -DE/DX = 0.0 ! ! A24 A(9,7,10) 120.0125 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.9431 -DE/DX = 0.0 ! ! A26 A(3,10,11) 90.1753 -DE/DX = 0.0 ! ! A27 A(3,10,12) 90.8602 -DE/DX = 0.0 ! ! A28 A(7,10,11) 119.9906 -DE/DX = 0.0 ! ! A29 A(7,10,12) 120.0073 -DE/DX = 0.0 ! ! A30 A(11,10,12) 115.2799 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -59.7613 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -169.0902 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.6179 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 109.9807 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 0.6518 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.6402 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0039 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 169.87 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -169.8634 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0027 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 174.0287 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -70.6871 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 51.8298 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -62.522 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 52.7623 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 175.2792 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 52.5241 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) 167.8083 -DE/DX = 0.0 ! ! D19 D(16,2,7,10) -69.6748 -DE/DX = 0.0 ! ! D20 D(10,3,4,1) 59.7613 -DE/DX = 0.0 ! ! D21 D(10,3,4,6) -109.9801 -DE/DX = 0.0 ! ! D22 D(13,3,4,1) 169.0923 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) -0.6491 -DE/DX = 0.0 ! ! D24 D(15,3,4,1) -34.6225 -DE/DX = 0.0 ! ! D25 D(15,3,4,6) 155.636 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -51.8407 -DE/DX = 0.0 ! ! D27 D(4,3,10,11) -174.0395 -DE/DX = 0.0 ! ! D28 D(4,3,10,12) 70.6745 -DE/DX = 0.0 ! ! D29 D(13,3,10,7) -175.29 -DE/DX = 0.0 ! ! D30 D(13,3,10,11) 62.5111 -DE/DX = 0.0 ! ! D31 D(13,3,10,12) -52.7749 -DE/DX = 0.0 ! ! D32 D(15,3,10,7) 69.6625 -DE/DX = 0.0 ! ! D33 D(15,3,10,11) -52.5364 -DE/DX = 0.0 ! ! D34 D(15,3,10,12) -167.8224 -DE/DX = 0.0 ! ! D35 D(2,7,10,3) 0.0063 -DE/DX = 0.0 ! ! D36 D(2,7,10,11) 102.3144 -DE/DX = 0.0 ! ! D37 D(2,7,10,12) -103.1726 -DE/DX = 0.0 ! ! D38 D(8,7,10,3) -102.3006 -DE/DX = 0.0 ! ! D39 D(8,7,10,11) 0.0075 -DE/DX = 0.0 ! ! D40 D(8,7,10,12) 154.5205 -DE/DX = 0.0 ! ! D41 D(9,7,10,3) 103.1769 -DE/DX = 0.0 ! ! D42 D(9,7,10,11) -154.5149 -DE/DX = 0.0 ! ! D43 D(9,7,10,12) -0.002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.141170 0.460500 0.092321 2 6 0 -1.794955 0.184843 0.237968 3 6 0 -2.753796 2.845927 0.240739 4 6 0 -3.614909 1.775240 0.093729 5 1 0 -3.834609 -0.345931 -0.195572 6 1 0 -4.663537 1.954642 -0.193051 7 6 0 -1.046326 1.224765 -1.450150 8 1 0 -0.015927 1.011217 -1.128970 9 1 0 -1.491148 0.480485 -2.126446 10 6 0 -1.515227 2.525739 -1.448796 11 1 0 -0.857736 3.346962 -1.126656 12 1 0 -2.333024 2.816257 -2.124072 13 1 0 -3.113290 3.868746 0.061414 14 1 0 -1.419535 -0.831844 0.056426 15 1 0 -1.861073 2.776950 0.881029 16 1 0 -1.150952 0.806162 0.878984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381844 0.000000 3 C 2.421229 2.828560 0.000000 4 C 1.397489 2.421239 1.381846 0.000000 5 H 1.101849 2.151713 3.398012 2.152053 0.000000 6 H 2.152093 3.398048 2.151667 1.101839 2.445356 7 C 2.711400 2.119345 2.898746 3.046999 3.437379 8 H 3.400291 2.390890 3.569060 3.877034 4.158776 9 H 2.765122 2.402115 3.576753 3.334056 3.146911 10 C 3.046956 2.898830 2.119221 2.711327 3.898281 11 H 3.877065 3.569253 2.390784 3.400243 4.833854 12 H 3.333930 3.576743 2.402136 2.765065 3.996661 13 H 3.408501 3.916672 1.098887 2.153006 4.283673 14 H 2.153014 1.098886 3.916660 3.408512 2.476328 15 H 2.761639 2.671501 1.100765 2.167765 3.847896 16 H 2.167784 1.100763 2.671536 2.761670 3.111913 6 7 8 9 10 6 H 0.000000 7 C 3.898363 0.000000 8 H 4.833867 1.100219 0.000000 9 H 3.996900 1.099634 1.858201 0.000000 10 C 3.437281 1.382897 2.154986 2.154728 0.000000 11 H 4.158641 2.154979 2.482811 3.101206 1.100216 12 H 3.146826 2.154671 3.101182 2.482859 1.099632 13 H 2.476250 3.680734 4.379057 4.347228 2.576472 14 H 4.283725 2.576567 2.602337 2.547994 3.680790 15 H 3.111855 2.916760 3.249996 3.802040 2.368713 16 H 3.847924 2.368764 2.315645 3.042107 2.916882 11 12 13 14 15 11 H 0.000000 12 H 1.858214 0.000000 13 H 2.602170 2.548116 0.000000 14 H 4.379237 4.347146 4.996437 0.000000 15 H 2.315685 3.042189 1.852521 3.728046 0.000000 16 H 3.250266 3.802121 3.728084 1.852513 2.094822 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 1.255202 0.698559 -0.286644 2 6 0 0.383956 1.414255 0.512231 3 6 0 0.383485 -1.414304 0.512271 4 6 0 1.255002 -0.698929 -0.286600 5 1 0 1.843368 1.222350 -1.057213 6 1 0 1.843023 -1.223007 -1.057068 7 6 0 -1.455968 0.691630 -0.252046 8 1 0 -2.000628 1.241611 0.529841 9 1 0 -1.300618 1.241677 -1.191466 10 6 0 -1.456095 -0.691267 -0.252100 11 1 0 -2.000960 -1.241199 0.529674 12 1 0 -1.300873 -1.241182 -1.191615 13 1 0 0.271861 -2.498234 0.370187 14 1 0 0.272609 2.498203 0.370062 15 1 0 0.089192 -1.047356 1.507471 16 1 0 0.089539 1.047467 1.507452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764110 3.8582708 2.4540610 ********************************************************************** 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 -- -1.36475 -1.17081 -1.10553 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165112 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169150 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169133 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165131 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878541 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878541 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.212149 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895382 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891990 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.212129 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895375 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891997 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897618 0.000000 0.000000 0.000000 14 H 0.000000 0.897616 0.000000 0.000000 15 H 0.000000 0.000000 0.890071 0.000000 16 H 0.000000 0.000000 0.000000 0.890066 Mulliken charges: 1 1 C -0.165112 2 C -0.169150 3 C -0.169133 4 C -0.165131 5 H 0.121459 6 H 0.121459 7 C -0.212149 8 H 0.104618 9 H 0.108010 10 C -0.212129 11 H 0.104625 12 H 0.108003 13 H 0.102382 14 H 0.102384 15 H 0.109929 16 H 0.109934 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043653 2 C 0.043168 3 C 0.043178 4 C -0.043671 7 C 0.000479 10 C 0.000499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5459 Y= 0.0000 Z= 0.1266 Tot= 0.5604 N-N= 1.421991780108D+02 E-N=-2.403659880799D+02 KE=-2.140087944564D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RAM1|ZDO|C6H10|AO2013|27-Nov-2015|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-3.1411696118,0.460499523,0.09232 10367|C,-1.7949551551,0.1848432528,0.2379678345|C,-2.7537961274,2.8459 269346,0.240738511|C,-3.6149092789,1.7752402695,0.0937288752|H,-3.8346 092066,-0.3459313305,-0.1955718331|H,-4.6635372567,1.9546423808,-0.193 050712|C,-1.046326238,1.2247646743,-1.4501504302|H,-0.0159273366,1.011 2173391,-1.1289703337|H,-1.491148407,0.4804851051,-2.126446472|C,-1.51 52274268,2.5257390008,-1.4487960252|H,-0.8577364013,3.3469616017,-1.12 66560479|H,-2.3330242069,2.8162565921,-2.1240720652|H,-3.1132897166,3. 8687462926,0.0614138244|H,-1.4195347859,-0.8318443639,0.0564264878|H,- 1.8610733674,2.7769501107,0.8810293146|H,-1.1509524268,0.8061624372,0. 878984415||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116546|RMSD=3.801e -009|RMSF=4.812e-006|Dipole=0.1918076,0.0692259,-0.0838194|PG=C01 [X(C 6H10)]||@ IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 12:18:00 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=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=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1411696118,0.460499523,0.0923210367 C,0,-1.7949551551,0.1848432528,0.2379678345 C,0,-2.7537961274,2.8459269346,0.240738511 C,0,-3.6149092789,1.7752402695,0.0937288752 H,0,-3.8346092066,-0.3459313305,-0.1955718331 H,0,-4.6635372567,1.9546423808,-0.193050712 C,0,-1.046326238,1.2247646743,-1.4501504302 H,0,-0.0159273366,1.0112173391,-1.1289703337 H,0,-1.491148407,0.4804851051,-2.126446472 C,0,-1.5152274268,2.5257390008,-1.4487960252 H,0,-0.8577364013,3.3469616017,-1.1266560479 H,0,-2.3330242069,2.8162565921,-2.1240720652 H,0,-3.1132897166,3.8687462926,0.0614138244 H,0,-1.4195347859,-0.8318443639,0.0564264878 H,0,-1.8610733674,2.7769501107,0.8810293146 H,0,-1.1509524268,0.8061624372,0.878984415 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1193 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0989 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3818 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.1192 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1861 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6469 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.3901 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 99.3399 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.9986 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 121.2482 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 101.6368 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 88.867 calculate D2E/DX2 analytically ! ! A9 A(14,2,16) 114.7432 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 99.3417 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 119.9976 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 121.2461 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 101.6379 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 88.8703 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 114.7438 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 121.1851 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 118.3945 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.6434 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 90.1751 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 90.8524 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.9415 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 115.2782 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 119.9911 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 120.0125 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.9431 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 90.1753 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 90.8602 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 119.9906 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 120.0073 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 115.2799 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -59.7613 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -169.0902 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.6179 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 109.9807 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 0.6518 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.6402 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0039 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.87 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.8634 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0027 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 174.0287 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -70.6871 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 51.8298 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -62.522 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 52.7623 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 175.2792 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 52.5241 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) 167.8083 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,10) -69.6748 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,1) 59.7613 calculate D2E/DX2 analytically ! ! D21 D(10,3,4,6) -109.9801 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,1) 169.0923 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,6) -0.6491 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,1) -34.6225 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,6) 155.636 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -51.8407 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,11) -174.0395 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,12) 70.6745 calculate D2E/DX2 analytically ! ! D29 D(13,3,10,7) -175.29 calculate D2E/DX2 analytically ! ! D30 D(13,3,10,11) 62.5111 calculate D2E/DX2 analytically ! ! D31 D(13,3,10,12) -52.7749 calculate D2E/DX2 analytically ! ! D32 D(15,3,10,7) 69.6625 calculate D2E/DX2 analytically ! ! D33 D(15,3,10,11) -52.5364 calculate D2E/DX2 analytically ! ! D34 D(15,3,10,12) -167.8224 calculate D2E/DX2 analytically ! ! D35 D(2,7,10,3) 0.0063 calculate D2E/DX2 analytically ! ! D36 D(2,7,10,11) 102.3144 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,12) -103.1726 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,3) -102.3006 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,11) 0.0075 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,12) 154.5205 calculate D2E/DX2 analytically ! ! D41 D(9,7,10,3) 103.1769 calculate D2E/DX2 analytically ! ! D42 D(9,7,10,11) -154.5149 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,12) -0.002 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.141170 0.460500 0.092321 2 6 0 -1.794955 0.184843 0.237968 3 6 0 -2.753796 2.845927 0.240739 4 6 0 -3.614909 1.775240 0.093729 5 1 0 -3.834609 -0.345931 -0.195572 6 1 0 -4.663537 1.954642 -0.193051 7 6 0 -1.046326 1.224765 -1.450150 8 1 0 -0.015927 1.011217 -1.128970 9 1 0 -1.491148 0.480485 -2.126446 10 6 0 -1.515227 2.525739 -1.448796 11 1 0 -0.857736 3.346962 -1.126656 12 1 0 -2.333024 2.816257 -2.124072 13 1 0 -3.113290 3.868746 0.061414 14 1 0 -1.419535 -0.831844 0.056426 15 1 0 -1.861073 2.776950 0.881029 16 1 0 -1.150952 0.806162 0.878984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381844 0.000000 3 C 2.421229 2.828560 0.000000 4 C 1.397489 2.421239 1.381846 0.000000 5 H 1.101849 2.151713 3.398012 2.152053 0.000000 6 H 2.152093 3.398048 2.151667 1.101839 2.445356 7 C 2.711400 2.119345 2.898746 3.046999 3.437379 8 H 3.400291 2.390890 3.569060 3.877034 4.158776 9 H 2.765122 2.402115 3.576753 3.334056 3.146911 10 C 3.046956 2.898830 2.119221 2.711327 3.898281 11 H 3.877065 3.569253 2.390784 3.400243 4.833854 12 H 3.333930 3.576743 2.402136 2.765065 3.996661 13 H 3.408501 3.916672 1.098887 2.153006 4.283673 14 H 2.153014 1.098886 3.916660 3.408512 2.476328 15 H 2.761639 2.671501 1.100765 2.167765 3.847896 16 H 2.167784 1.100763 2.671536 2.761670 3.111913 6 7 8 9 10 6 H 0.000000 7 C 3.898363 0.000000 8 H 4.833867 1.100219 0.000000 9 H 3.996900 1.099634 1.858201 0.000000 10 C 3.437281 1.382897 2.154986 2.154728 0.000000 11 H 4.158641 2.154979 2.482811 3.101206 1.100216 12 H 3.146826 2.154671 3.101182 2.482859 1.099632 13 H 2.476250 3.680734 4.379057 4.347228 2.576472 14 H 4.283725 2.576567 2.602337 2.547994 3.680790 15 H 3.111855 2.916760 3.249996 3.802040 2.368713 16 H 3.847924 2.368764 2.315645 3.042107 2.916882 11 12 13 14 15 11 H 0.000000 12 H 1.858214 0.000000 13 H 2.602170 2.548116 0.000000 14 H 4.379237 4.347146 4.996437 0.000000 15 H 2.315685 3.042189 1.852521 3.728046 0.000000 16 H 3.250266 3.802121 3.728084 1.852513 2.094822 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 1.255202 0.698559 -0.286644 2 6 0 0.383956 1.414255 0.512231 3 6 0 0.383485 -1.414304 0.512271 4 6 0 1.255002 -0.698929 -0.286600 5 1 0 1.843368 1.222350 -1.057213 6 1 0 1.843023 -1.223007 -1.057068 7 6 0 -1.455968 0.691630 -0.252046 8 1 0 -2.000628 1.241611 0.529841 9 1 0 -1.300618 1.241677 -1.191466 10 6 0 -1.456095 -0.691267 -0.252100 11 1 0 -2.000960 -1.241199 0.529674 12 1 0 -1.300873 -1.241182 -1.191615 13 1 0 0.271861 -2.498234 0.370187 14 1 0 0.272609 2.498203 0.370062 15 1 0 0.089192 -1.047356 1.507471 16 1 0 0.089539 1.047467 1.507452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764110 3.8582708 2.4540610 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 142.1991780108 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_dielsalders_partb_finalfinal.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) = 0.111654647763 A.U. after 2 cycles NFock= 1 Conv=0.72D-09 -V/T= 1.0052 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=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.34D-09 Max=1.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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 -- -1.36475 -1.17081 -1.10553 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165112 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169150 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169133 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165131 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878541 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878541 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.212149 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895382 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891990 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.212129 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895375 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891997 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897618 0.000000 0.000000 0.000000 14 H 0.000000 0.897616 0.000000 0.000000 15 H 0.000000 0.000000 0.890071 0.000000 16 H 0.000000 0.000000 0.000000 0.890066 Mulliken charges: 1 1 C -0.165112 2 C -0.169150 3 C -0.169133 4 C -0.165131 5 H 0.121459 6 H 0.121459 7 C -0.212149 8 H 0.104618 9 H 0.108010 10 C -0.212129 11 H 0.104625 12 H 0.108003 13 H 0.102382 14 H 0.102384 15 H 0.109929 16 H 0.109934 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043653 2 C 0.043168 3 C 0.043178 4 C -0.043671 7 C 0.000480 10 C 0.000499 APT charges: 1 1 C -0.168915 2 C -0.032852 3 C -0.032811 4 C -0.168963 5 H 0.101524 6 H 0.101531 7 C -0.129085 8 H 0.064623 9 H 0.052447 10 C -0.129084 11 H 0.064633 12 H 0.052434 13 H 0.067337 14 H 0.067335 15 H 0.044899 16 H 0.044909 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067391 2 C 0.079392 3 C 0.079425 4 C -0.067432 7 C -0.012015 10 C -0.012017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5459 Y= 0.0000 Z= 0.1266 Tot= 0.5604 N-N= 1.421991780108D+02 E-N=-2.403659880805D+02 KE=-2.140087944556D+01 Exact polarizability: 66.762 0.001 74.363 -8.395 0.002 41.025 Approx polarizability: 55.346 0.000 63.271 -7.303 0.002 28.361 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 --- -956.1550 -2.5954 -1.4081 -0.0385 -0.0032 0.1002 Low frequencies --- 0.9005 147.1915 246.6470 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3290515 1.4054841 1.2376767 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 -- -956.1550 147.1915 246.6470 Red. masses -- 6.2253 1.9527 4.8560 Frc consts -- 3.3533 0.0249 0.1741 IR Inten -- 5.6250 0.2691 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 0.12 0.08 0.05 2 6 0.31 0.09 0.08 0.05 0.04 -0.06 0.25 0.16 0.09 3 6 0.31 -0.09 0.08 -0.05 0.04 0.06 -0.25 0.16 -0.09 4 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 -0.12 0.08 -0.05 5 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 0.22 0.03 0.09 6 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 -0.22 0.03 -0.09 7 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 0.03 -0.23 -0.03 8 1 0.21 0.06 0.09 -0.02 -0.26 0.37 0.14 -0.15 -0.03 9 1 0.22 0.06 0.09 -0.21 0.23 0.29 0.19 -0.27 -0.02 10 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 -0.03 -0.23 0.03 11 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 -0.14 -0.15 0.03 12 1 0.22 -0.06 0.09 0.21 0.23 -0.29 -0.20 -0.27 0.02 13 1 0.08 -0.05 0.05 -0.04 0.03 0.14 -0.25 0.15 -0.06 14 1 0.08 0.05 0.05 0.04 0.03 -0.14 0.25 0.15 0.06 15 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 -0.07 0.14 -0.02 16 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 0.07 0.14 0.02 4 5 6 A A A Frequencies -- 272.3562 389.5653 422.0806 Red. masses -- 2.8226 2.8255 2.0646 Frc consts -- 0.1234 0.2526 0.2167 IR Inten -- 0.4651 0.0431 2.4973 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 -0.03 0.12 2 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 3 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 4 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 -0.03 -0.12 5 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.00 0.35 6 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 7 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 8 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 9 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 10 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 11 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 12 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 13 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 14 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 15 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 16 1 -0.12 0.12 -0.14 -0.01 0.47 0.02 -0.28 0.02 -0.12 7 8 9 A A A Frequencies -- 506.0028 629.6182 685.4132 Red. masses -- 3.5555 2.0822 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8486 0.5520 1.2959 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.09 -0.11 -0.11 0.12 -0.01 0.00 0.02 2 6 -0.13 0.00 -0.08 -0.01 0.07 0.07 0.00 0.00 0.01 3 6 0.13 0.00 0.08 0.02 0.07 -0.07 0.00 0.00 0.01 4 6 -0.07 0.02 -0.09 0.11 -0.11 -0.12 -0.01 0.00 0.02 5 1 0.25 0.07 0.25 -0.24 -0.03 0.06 -0.03 0.00 0.00 6 1 -0.25 0.07 -0.25 0.24 -0.03 -0.06 -0.03 0.00 0.00 7 6 0.26 -0.04 0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 8 1 0.24 -0.03 0.11 -0.03 0.01 -0.03 0.38 -0.11 0.29 9 1 0.24 -0.02 0.10 0.03 -0.01 0.00 -0.48 0.11 -0.06 10 6 -0.26 -0.04 -0.11 0.01 0.00 0.01 0.02 0.00 -0.05 11 1 -0.24 -0.03 -0.11 0.03 0.01 0.03 0.38 0.11 0.29 12 1 -0.24 -0.02 -0.10 -0.03 -0.01 0.00 -0.48 -0.11 -0.06 13 1 0.15 -0.01 0.24 -0.13 0.05 0.31 0.00 0.00 0.05 14 1 -0.15 -0.01 -0.24 0.13 0.05 -0.31 0.00 0.00 0.05 15 1 0.02 0.18 -0.02 0.08 0.48 -0.19 0.01 0.03 0.01 16 1 -0.02 0.18 0.02 -0.08 0.48 0.19 0.01 -0.03 0.01 10 11 12 A A A Frequencies -- 729.4612 816.7521 876.3190 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2714 0.3662 0.3668 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.07 0.02 0.02 0.01 0.00 0.00 2 6 0.00 -0.03 0.02 0.02 -0.04 0.03 0.00 0.00 0.00 3 6 0.00 0.03 0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 4 6 0.05 0.00 0.04 -0.07 0.02 -0.02 0.01 0.00 0.00 5 1 -0.31 -0.03 -0.26 -0.04 0.01 -0.07 -0.03 0.00 -0.03 6 1 -0.31 0.03 -0.26 0.04 0.01 0.07 -0.03 0.00 -0.03 7 6 -0.02 0.00 -0.02 -0.04 0.01 -0.02 0.01 0.00 -0.02 8 1 0.00 0.02 -0.02 -0.04 0.03 -0.04 -0.23 -0.42 0.13 9 1 0.01 -0.01 -0.02 -0.04 -0.02 -0.04 0.09 0.42 0.26 10 6 -0.02 0.00 -0.02 0.04 0.01 0.02 0.01 0.00 -0.02 11 1 0.00 -0.02 -0.02 0.04 0.03 0.04 -0.23 0.42 0.13 12 1 0.01 0.01 -0.02 0.04 -0.02 0.03 0.09 -0.42 0.26 13 1 -0.35 0.11 -0.30 0.44 -0.13 0.30 -0.01 0.00 -0.02 14 1 -0.35 -0.11 -0.30 -0.44 -0.13 -0.30 -0.01 0.00 -0.02 15 1 0.25 -0.14 0.15 -0.36 0.12 -0.18 -0.04 -0.01 -0.01 16 1 0.25 0.14 0.15 0.36 0.12 0.18 -0.04 0.01 -0.01 13 14 15 A A A Frequencies -- 916.1853 923.2373 938.4674 Red. masses -- 1.2152 1.1520 1.0718 Frc consts -- 0.6010 0.5785 0.5561 IR Inten -- 2.2685 29.2313 0.9489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 2 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 3 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 4 6 -0.01 -0.03 0.02 0.05 0.01 0.05 -0.01 0.00 0.01 5 1 -0.08 -0.02 -0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 6 1 -0.08 0.02 -0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 7 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.02 0.00 0.05 8 1 0.29 0.05 0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 9 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 10 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 11 1 0.29 -0.05 0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 12 1 0.27 0.00 0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 13 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 14 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 15 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 0.06 0.00 0.02 16 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.02 16 17 18 A A A Frequencies -- 984.3602 992.5071 1046.3912 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6383 2.4797 1.3724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 -0.01 0.00 0.00 2 6 0.02 0.01 0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 3 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 4 6 0.11 -0.02 0.08 0.03 -0.03 0.02 0.01 0.00 0.00 5 1 0.49 0.05 0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 6 1 -0.49 0.05 -0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 7 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 8 1 0.01 0.02 0.00 -0.12 -0.03 -0.06 0.32 0.07 0.17 9 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 10 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 11 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 -0.32 0.07 -0.17 12 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 13 1 0.15 -0.02 0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 14 1 -0.15 -0.02 -0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 15 1 -0.17 0.02 -0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 16 1 0.17 0.02 0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 19 20 21 A A A Frequencies -- 1088.5019 1100.6138 1101.1030 Red. masses -- 1.5751 1.2071 1.3599 Frc consts -- 1.0996 0.8615 0.9715 IR Inten -- 0.1025 35.2446 0.0711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.08 0.00 0.01 -0.02 -0.02 -0.04 0.02 2 6 -0.04 0.09 -0.05 0.06 0.02 0.04 0.05 0.06 0.02 3 6 0.04 0.09 0.05 0.06 -0.02 0.04 -0.05 0.06 -0.02 4 6 0.01 -0.06 -0.08 0.00 -0.01 -0.02 0.02 -0.04 -0.02 5 1 -0.01 -0.21 -0.02 0.01 0.04 0.01 0.00 -0.14 -0.04 6 1 0.01 -0.21 0.02 0.01 -0.05 0.01 0.00 -0.14 0.04 7 6 -0.04 -0.01 -0.01 0.05 0.00 0.02 0.08 0.01 0.02 8 1 0.12 0.04 0.06 -0.32 -0.09 -0.16 -0.27 -0.10 -0.13 9 1 0.20 0.01 0.04 -0.36 -0.11 -0.11 -0.29 -0.04 -0.07 10 6 0.04 -0.01 0.01 0.04 0.00 0.02 -0.08 0.01 -0.02 11 1 -0.12 0.04 -0.06 -0.30 0.09 -0.15 0.28 -0.10 0.14 12 1 -0.20 0.01 -0.04 -0.34 0.11 -0.11 0.31 -0.04 0.08 13 1 0.21 0.11 -0.36 -0.25 0.04 -0.12 0.39 0.00 -0.01 14 1 -0.21 0.11 0.36 -0.27 -0.04 -0.12 -0.37 0.00 0.02 15 1 -0.37 -0.22 0.02 -0.33 0.05 -0.10 0.25 -0.19 0.15 16 1 0.37 -0.22 -0.02 -0.34 -0.06 -0.11 -0.23 -0.18 -0.14 22 23 24 A A A Frequencies -- 1170.6364 1208.3175 1268.0218 Red. masses -- 1.4780 1.1967 1.1692 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2401 0.4085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 2 6 0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 3 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 4 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 5 1 -0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 6 1 0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 7 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.13 0.47 -0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 9 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 10 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 11 1 -0.13 0.47 0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 12 1 0.03 -0.45 0.15 0.03 -0.01 0.01 0.01 0.00 0.00 13 1 0.01 0.00 0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 14 1 -0.01 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 15 1 0.07 -0.03 0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 16 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.7012 1370.8486 1393.0676 Red. masses -- 1.1965 1.2486 1.1026 Frc consts -- 1.2918 1.3825 1.2607 IR Inten -- 0.0220 0.4080 0.7286 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.04 -0.05 -0.05 0.05 -0.03 0.03 0.03 2 6 -0.02 0.02 0.04 0.04 0.00 -0.04 -0.02 0.02 0.03 3 6 -0.02 -0.02 0.04 0.04 0.00 -0.04 0.02 0.02 -0.03 4 6 0.04 -0.02 -0.04 -0.05 0.05 0.05 0.03 0.03 -0.03 5 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 0.03 -0.13 -0.03 6 1 0.09 0.13 -0.10 -0.14 -0.18 0.13 -0.03 -0.13 0.03 7 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 0.03 0.00 8 1 0.08 0.39 -0.16 -0.02 0.25 -0.17 -0.02 -0.17 0.12 9 1 -0.07 0.38 0.17 -0.11 0.26 0.12 0.07 -0.16 -0.09 10 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 0.03 0.00 11 1 0.08 -0.39 -0.16 -0.02 -0.25 -0.17 0.02 -0.17 -0.12 12 1 -0.07 -0.39 0.17 -0.11 -0.26 0.12 -0.07 -0.16 0.09 13 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 -0.22 -0.03 0.40 14 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 0.22 -0.03 -0.40 15 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 -0.13 -0.40 0.10 16 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 0.13 -0.40 -0.10 28 29 30 A A A Frequencies -- 1395.5989 1484.0922 1540.6333 Red. masses -- 1.1157 1.8386 3.7969 Frc consts -- 1.2803 2.3860 5.3098 IR Inten -- 0.2958 0.9735 3.6783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 2 6 -0.01 0.01 0.01 -0.08 0.08 0.11 0.06 0.04 0.01 3 6 0.01 0.01 -0.01 -0.08 -0.08 0.11 0.06 -0.04 0.01 4 6 0.01 0.01 -0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 5 1 0.02 -0.06 -0.02 0.09 -0.07 -0.12 -0.12 0.05 0.05 6 1 -0.02 -0.06 0.02 0.09 0.07 -0.12 -0.12 -0.05 0.05 7 6 0.01 -0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 8 1 0.03 0.36 -0.27 0.05 -0.04 0.10 0.08 -0.11 0.33 9 1 -0.16 0.37 0.22 0.08 -0.04 -0.04 0.28 -0.12 -0.18 10 6 -0.01 -0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 11 1 -0.03 0.36 0.27 0.05 0.04 0.10 0.08 0.11 0.33 12 1 0.16 0.37 -0.22 0.08 0.04 -0.04 0.28 0.12 -0.18 13 1 -0.10 -0.01 0.17 0.20 -0.03 -0.43 -0.21 0.00 0.09 14 1 0.10 -0.01 -0.17 0.20 0.03 -0.43 -0.21 0.00 0.09 15 1 -0.08 -0.17 0.04 0.03 0.42 -0.07 -0.19 0.02 -0.08 16 1 0.08 -0.17 -0.04 0.03 -0.42 -0.07 -0.19 -0.02 -0.08 31 32 33 A A A Frequencies -- 1689.7709 1720.4643 3144.6733 Red. masses -- 6.6530 8.8677 1.0978 Frc consts -- 11.1923 15.4650 6.3964 IR Inten -- 3.8893 0.0622 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 2 6 0.19 -0.19 -0.20 0.09 -0.15 -0.12 0.00 -0.01 0.01 3 6 -0.20 -0.19 0.20 0.09 0.15 -0.12 0.00 -0.01 -0.01 4 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 5 1 0.05 -0.36 0.01 0.07 0.00 0.01 -0.05 -0.04 0.06 6 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 0.05 -0.04 -0.06 7 6 0.01 0.01 0.01 0.02 0.31 0.01 0.02 0.00 -0.06 8 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 -0.25 0.26 0.34 9 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 -0.06 -0.24 0.38 10 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 -0.02 0.00 0.06 11 1 0.05 -0.02 0.02 -0.13 0.03 0.14 0.25 0.26 -0.34 12 1 0.01 -0.01 0.01 0.03 0.03 -0.18 0.06 -0.24 -0.38 13 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 0.01 0.09 0.01 14 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 -0.01 0.09 -0.01 15 1 -0.06 0.21 0.09 0.12 -0.18 0.01 -0.05 0.06 0.17 16 1 0.06 0.21 -0.09 0.12 0.18 0.01 0.05 0.06 -0.17 34 35 36 A A A Frequencies -- 3149.1948 3150.6629 3174.2119 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3833 6.5810 IR Inten -- 3.0287 0.7810 7.6415 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 2 6 -0.01 -0.04 0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 3 6 -0.01 0.04 0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 4 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 5 1 -0.14 -0.13 0.18 -0.19 -0.17 0.24 -0.04 -0.03 0.05 6 1 -0.14 0.13 0.18 0.19 -0.17 -0.24 -0.03 0.03 0.04 7 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 8 1 -0.02 0.03 0.04 0.08 -0.09 -0.11 0.28 -0.30 -0.40 9 1 0.00 -0.02 0.02 0.02 0.08 -0.12 0.05 0.22 -0.33 10 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 11 1 -0.02 -0.03 0.04 -0.08 -0.09 0.11 0.28 0.30 -0.40 12 1 0.00 0.02 0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 13 1 -0.04 -0.30 -0.02 0.04 0.28 0.02 -0.01 -0.05 -0.01 14 1 -0.04 0.30 -0.02 -0.04 0.28 -0.02 -0.01 0.05 -0.01 15 1 0.16 -0.18 -0.52 -0.14 0.16 0.46 0.00 0.00 -0.02 16 1 0.16 0.18 -0.52 0.14 0.16 -0.45 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.5896 3183.4534 3187.2404 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4430 6.4835 6.2886 IR Inten -- 12.3752 42.2087 18.2884 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 2 6 0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 3 6 -0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 4 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 5 1 -0.33 -0.29 0.43 0.35 0.31 -0.45 0.04 0.04 -0.06 6 1 0.33 -0.29 -0.42 0.35 -0.31 -0.45 0.04 -0.04 -0.06 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 8 1 0.00 0.01 0.01 0.05 -0.05 -0.07 -0.19 0.18 0.29 9 1 0.00 -0.02 0.03 -0.01 -0.02 0.04 0.09 0.28 -0.49 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 11 1 0.00 0.00 0.00 0.05 0.05 -0.07 -0.19 -0.18 0.29 12 1 0.00 -0.01 -0.02 -0.01 0.02 0.04 0.09 -0.28 -0.49 13 1 -0.03 -0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 14 1 0.03 -0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 15 1 0.08 -0.08 -0.25 0.07 -0.07 -0.22 0.02 -0.03 -0.06 16 1 -0.08 -0.08 0.26 0.07 0.07 -0.22 0.02 0.03 -0.06 40 41 42 A A A Frequencies -- 3195.9053 3197.8609 3198.5647 Red. masses -- 1.0518 1.0549 1.0504 Frc consts -- 6.3293 6.3561 6.3319 IR Inten -- 2.2091 4.4164 40.6913 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 0.01 -0.02 -0.01 3 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 -0.01 -0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 -0.02 -0.02 0.03 6 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 0.02 -0.02 -0.03 7 6 -0.01 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.00 8 1 0.14 -0.14 -0.21 0.04 -0.04 -0.06 -0.18 0.18 0.27 9 1 -0.05 -0.16 0.29 -0.01 -0.03 0.05 0.06 0.19 -0.34 10 6 0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00 11 1 -0.14 -0.14 0.21 0.04 0.04 -0.06 0.18 0.18 -0.27 12 1 0.05 -0.16 -0.29 -0.01 0.03 0.05 -0.06 0.19 0.34 13 1 0.05 0.46 0.07 0.06 0.61 0.09 0.04 0.37 0.05 14 1 -0.05 0.46 -0.07 0.06 -0.61 0.09 -0.04 0.37 -0.05 15 1 0.07 -0.11 -0.25 0.08 -0.12 -0.29 0.06 -0.09 -0.21 16 1 -0.07 -0.11 0.25 0.08 0.12 -0.29 -0.06 -0.09 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.37927 467.75908 735.41007 X 0.99964 0.00005 -0.02693 Y -0.00005 1.00000 0.00000 Z 0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37641 3.85827 2.45406 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.0 (Joules/Mol) 88.86831 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.78 354.87 391.86 560.50 607.28 (Kelvin) 728.02 905.88 986.16 1049.53 1175.12 1260.83 1318.18 1328.33 1350.24 1416.27 1427.99 1505.52 1566.11 1583.54 1584.24 1684.28 1738.50 1824.40 1947.67 1972.34 2004.31 2007.95 2135.27 2216.62 2431.20 2475.36 4524.48 4530.98 4533.10 4566.98 4567.52 4580.27 4585.72 4598.19 4601.00 4602.02 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112360 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.990 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.757 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207995D-51 -51.681947 -119.002080 Total V=0 0.287671D+14 13.458896 30.990252 Vib (Bot) 0.527819D-64 -64.277515 -148.004448 Vib (Bot) 1 0.137869D+01 0.139468 0.321136 Vib (Bot) 2 0.792550D+00 -0.100973 -0.232500 Vib (Bot) 3 0.708736D+00 -0.149516 -0.344272 Vib (Bot) 4 0.460993D+00 -0.336305 -0.774372 Vib (Bot) 5 0.415347D+00 -0.381589 -0.878641 Vib (Bot) 6 0.323072D+00 -0.490700 -1.129879 Vib (V=0) 0.730008D+01 0.863328 1.987885 Vib (V=0) 1 0.196656D+01 0.293707 0.676285 Vib (V=0) 2 0.143709D+01 0.157484 0.362619 Vib (V=0) 3 0.136736D+01 0.135882 0.312879 Vib (V=0) 4 0.118008D+01 0.071913 0.165586 Vib (V=0) 5 0.115001D+01 0.060702 0.139771 Vib (V=0) 6 0.109529D+01 0.039531 0.091023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134825D+06 5.129771 11.811734 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014436 0.000003926 0.000002993 2 6 0.000001331 -0.000006290 0.000004647 3 6 0.000000233 0.000009051 0.000013060 4 6 -0.000001852 -0.000010120 0.000002406 5 1 0.000005735 0.000000929 -0.000002111 6 1 -0.000002104 -0.000004058 -0.000005415 7 6 0.000006749 -0.000006743 0.000000572 8 1 -0.000000547 -0.000000588 -0.000000273 9 1 -0.000001389 0.000002527 -0.000001987 10 6 0.000005153 0.000000069 -0.000012373 11 1 0.000000207 0.000002659 0.000000510 12 1 -0.000003822 0.000004195 -0.000001185 13 1 0.000001774 0.000002044 0.000000952 14 1 0.000000897 -0.000000426 0.000001660 15 1 0.000002928 -0.000000474 -0.000001819 16 1 -0.000000859 0.000003298 -0.000001636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014436 RMS 0.000004812 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013644 RMS 0.000002721 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09592 0.00173 0.01117 0.01185 0.01222 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03322 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06758 0.08098 0.10013 0.11567 Eigenvalues --- 0.11661 0.13404 0.15900 0.34582 0.34606 Eigenvalues --- 0.34658 0.34681 0.35458 0.36050 0.36505 Eigenvalues --- 0.36920 0.37147 0.37438 0.46857 0.60914 Eigenvalues --- 0.61220 0.72709 Eigenvectors required to have negative eigenvalues: R8 R4 D42 D40 R14 1 -0.57804 -0.57793 0.17507 -0.17504 0.15639 D24 D3 D25 D6 R2 1 -0.15252 0.15251 -0.14060 0.14059 -0.13471 Angle between quadratic step and forces= 72.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61131 0.00000 0.00000 0.00003 0.00003 2.61134 R2 2.64087 -0.00001 0.00000 -0.00002 -0.00002 2.64085 R3 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R4 4.00498 0.00001 0.00000 -0.00015 -0.00015 4.00483 R5 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R6 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R7 2.61131 0.00001 0.00000 0.00003 0.00003 2.61134 R8 4.00475 0.00001 0.00000 0.00008 0.00008 4.00483 R9 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R10 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R11 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R12 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R13 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R14 2.61330 0.00001 0.00000 0.00003 0.00003 2.61333 R15 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R16 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 A1 2.11510 0.00000 0.00000 -0.00003 -0.00003 2.11507 A2 2.08823 0.00000 0.00000 -0.00003 -0.00003 2.08820 A3 2.06630 0.00000 0.00000 0.00005 0.00005 2.06635 A4 1.73381 0.00000 0.00000 -0.00002 -0.00002 1.73379 A5 2.09437 0.00000 0.00000 0.00001 0.00001 2.09438 A6 2.11618 0.00000 0.00000 -0.00003 -0.00003 2.11615 A7 1.77390 0.00000 0.00000 0.00002 0.00002 1.77392 A8 1.55102 0.00000 0.00000 0.00005 0.00005 1.55107 A9 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A10 1.73384 0.00000 0.00000 -0.00005 -0.00005 1.73379 A11 2.09435 0.00000 0.00000 0.00003 0.00003 2.09438 A12 2.11614 0.00000 0.00000 0.00000 0.00000 2.11615 A13 1.77392 0.00000 0.00000 0.00001 0.00001 1.77392 A14 1.55108 0.00000 0.00000 -0.00001 -0.00001 1.55107 A15 2.00266 0.00000 0.00000 -0.00001 -0.00001 2.00265 A16 2.11508 0.00000 0.00000 -0.00001 -0.00001 2.11507 A17 2.06637 0.00000 0.00000 -0.00003 -0.00003 2.06635 A18 2.08817 0.00000 0.00000 0.00003 0.00003 2.08820 A19 1.57385 0.00000 0.00000 0.00002 0.00002 1.57387 A20 1.58567 0.00000 0.00000 0.00011 0.00011 1.58578 A21 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A22 2.01198 0.00000 0.00000 0.00001 0.00001 2.01199 A23 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A24 2.09461 0.00000 0.00000 -0.00006 -0.00006 2.09455 A25 1.91887 0.00000 0.00000 -0.00003 -0.00003 1.91884 A26 1.57386 0.00000 0.00000 0.00002 0.00002 1.57387 A27 1.58581 0.00000 0.00000 -0.00003 -0.00003 1.58578 A28 2.09423 0.00000 0.00000 0.00001 0.00001 2.09424 A29 2.09452 0.00000 0.00000 0.00003 0.00003 2.09455 A30 2.01201 0.00000 0.00000 -0.00002 -0.00002 2.01199 D1 -1.04303 0.00000 0.00000 -0.00005 -0.00005 -1.04308 D2 -2.95118 0.00000 0.00000 -0.00008 -0.00008 -2.95126 D3 0.60420 0.00000 0.00000 -0.00001 -0.00001 0.60419 D4 1.91952 0.00000 0.00000 -0.00012 -0.00012 1.91940 D5 0.01138 0.00000 0.00000 -0.00015 -0.00015 0.01123 D6 -2.71643 0.00000 0.00000 -0.00008 -0.00008 -2.71651 D7 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D8 2.96479 0.00000 0.00000 -0.00013 -0.00013 2.96467 D9 -2.96468 0.00000 0.00000 0.00001 0.00001 -2.96467 D10 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D11 3.03737 0.00000 0.00000 0.00015 0.00015 3.03753 D12 -1.23372 0.00000 0.00000 0.00016 0.00016 -1.23356 D13 0.90460 0.00000 0.00000 0.00014 0.00014 0.90475 D14 -1.09121 0.00000 0.00000 0.00017 0.00017 -1.09105 D15 0.92088 0.00000 0.00000 0.00018 0.00018 0.92105 D16 3.05920 0.00000 0.00000 0.00016 0.00016 3.05936 D17 0.91672 0.00000 0.00000 0.00018 0.00018 0.91690 D18 2.92881 0.00000 0.00000 0.00019 0.00019 2.92900 D19 -1.21605 0.00000 0.00000 0.00017 0.00017 -1.21588 D20 1.04303 0.00000 0.00000 0.00005 0.00005 1.04308 D21 -1.91952 0.00000 0.00000 0.00012 0.00012 -1.91940 D22 2.95122 0.00000 0.00000 0.00004 0.00004 2.95126 D23 -0.01133 0.00000 0.00000 0.00010 0.00010 -0.01123 D24 -0.60428 0.00000 0.00000 0.00009 0.00009 -0.60419 D25 2.71636 0.00000 0.00000 0.00015 0.00015 2.71651 D26 -0.90479 0.00000 0.00000 0.00004 0.00004 -0.90475 D27 -3.03756 0.00000 0.00000 0.00004 0.00004 -3.03753 D28 1.23350 0.00000 0.00000 0.00006 0.00006 1.23356 D29 -3.05939 0.00000 0.00000 0.00003 0.00003 -3.05936 D30 1.09102 0.00000 0.00000 0.00002 0.00002 1.09105 D31 -0.92110 0.00000 0.00000 0.00004 0.00004 -0.92105 D32 1.21584 0.00000 0.00000 0.00004 0.00004 1.21588 D33 -0.91693 0.00000 0.00000 0.00004 0.00004 -0.91690 D34 -2.92905 0.00000 0.00000 0.00006 0.00006 -2.92900 D35 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D36 1.78572 0.00000 0.00000 -0.00010 -0.00010 1.78562 D37 -1.80070 0.00000 0.00000 -0.00007 -0.00007 -1.80077 D38 -1.78548 0.00000 0.00000 -0.00014 -0.00014 -1.78562 D39 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D40 2.69689 0.00000 0.00000 -0.00010 -0.00010 2.69679 D41 1.80078 0.00000 0.00000 -0.00001 -0.00001 1.80077 D42 -2.69679 0.00000 0.00000 0.00000 0.00000 -2.69679 D43 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000296 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-2.873658D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1193 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3818 -DE/DX = 0.0 ! ! R8 R(3,10) 2.1192 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1002 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0996 -DE/DX = 0.0 ! ! R14 R(7,10) 1.3829 -DE/DX = 0.0 ! ! R15 R(10,11) 1.1002 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1861 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6469 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3901 -DE/DX = 0.0 ! ! A4 A(1,2,7) 99.3399 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.9986 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.2482 -DE/DX = 0.0 ! ! A7 A(7,2,14) 101.6368 -DE/DX = 0.0 ! ! A8 A(7,2,16) 88.867 -DE/DX = 0.0 ! ! A9 A(14,2,16) 114.7432 -DE/DX = 0.0 ! ! A10 A(4,3,10) 99.3417 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.9976 -DE/DX = 0.0 ! ! A12 A(4,3,15) 121.2461 -DE/DX = 0.0 ! ! A13 A(10,3,13) 101.6379 -DE/DX = 0.0 ! ! A14 A(10,3,15) 88.8703 -DE/DX = 0.0 ! ! A15 A(13,3,15) 114.7438 -DE/DX = 0.0 ! ! A16 A(1,4,3) 121.1851 -DE/DX = 0.0 ! ! A17 A(1,4,6) 118.3945 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6434 -DE/DX = 0.0 ! ! A19 A(2,7,8) 90.1751 -DE/DX = 0.0 ! ! A20 A(2,7,9) 90.8524 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.9415 -DE/DX = 0.0 ! ! A22 A(8,7,9) 115.2782 -DE/DX = 0.0 ! ! A23 A(8,7,10) 119.9911 -DE/DX = 0.0 ! ! A24 A(9,7,10) 120.0125 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.9431 -DE/DX = 0.0 ! ! A26 A(3,10,11) 90.1753 -DE/DX = 0.0 ! ! A27 A(3,10,12) 90.8602 -DE/DX = 0.0 ! ! A28 A(7,10,11) 119.9906 -DE/DX = 0.0 ! ! A29 A(7,10,12) 120.0073 -DE/DX = 0.0 ! ! A30 A(11,10,12) 115.2799 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -59.7613 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -169.0902 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.6179 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 109.9807 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 0.6518 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.6402 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0039 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 169.87 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -169.8634 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0027 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 174.0287 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -70.6871 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 51.8298 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -62.522 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 52.7623 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 175.2792 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 52.5241 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) 167.8083 -DE/DX = 0.0 ! ! D19 D(16,2,7,10) -69.6748 -DE/DX = 0.0 ! ! D20 D(10,3,4,1) 59.7613 -DE/DX = 0.0 ! ! D21 D(10,3,4,6) -109.9801 -DE/DX = 0.0 ! ! D22 D(13,3,4,1) 169.0923 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) -0.6491 -DE/DX = 0.0 ! ! D24 D(15,3,4,1) -34.6225 -DE/DX = 0.0 ! ! D25 D(15,3,4,6) 155.636 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -51.8407 -DE/DX = 0.0 ! ! D27 D(4,3,10,11) -174.0395 -DE/DX = 0.0 ! ! D28 D(4,3,10,12) 70.6745 -DE/DX = 0.0 ! ! D29 D(13,3,10,7) -175.29 -DE/DX = 0.0 ! ! D30 D(13,3,10,11) 62.5111 -DE/DX = 0.0 ! ! D31 D(13,3,10,12) -52.7749 -DE/DX = 0.0 ! ! D32 D(15,3,10,7) 69.6625 -DE/DX = 0.0 ! ! D33 D(15,3,10,11) -52.5364 -DE/DX = 0.0 ! ! D34 D(15,3,10,12) -167.8224 -DE/DX = 0.0 ! ! D35 D(2,7,10,3) 0.0063 -DE/DX = 0.0 ! ! D36 D(2,7,10,11) 102.3144 -DE/DX = 0.0 ! ! D37 D(2,7,10,12) -103.1726 -DE/DX = 0.0 ! ! D38 D(8,7,10,3) -102.3006 -DE/DX = 0.0 ! ! D39 D(8,7,10,11) 0.0075 -DE/DX = 0.0 ! ! D40 D(8,7,10,12) 154.5205 -DE/DX = 0.0 ! ! D41 D(9,7,10,3) 103.1769 -DE/DX = 0.0 ! ! D42 D(9,7,10,11) -154.5149 -DE/DX = 0.0 ! ! D43 D(9,7,10,12) -0.002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RAM1|ZDO|C6H10|AO2013|27-Nov-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Titl e Card Required||0,1|C,-3.1411696118,0.460499523,0.0923210367|C,-1.794 9551551,0.1848432528,0.2379678345|C,-2.7537961274,2.8459269346,0.24073 8511|C,-3.6149092789,1.7752402695,0.0937288752|H,-3.8346092066,-0.3459 313305,-0.1955718331|H,-4.6635372567,1.9546423808,-0.193050712|C,-1.04 6326238,1.2247646743,-1.4501504302|H,-0.0159273366,1.0112173391,-1.128 9703337|H,-1.491148407,0.4804851051,-2.126446472|C,-1.5152274268,2.525 7390008,-1.4487960252|H,-0.8577364013,3.3469616017,-1.1266560479|H,-2. 3330242069,2.8162565921,-2.1240720652|H,-3.1132897166,3.8687462926,0.0 614138244|H,-1.4195347859,-0.8318443639,0.0564264878|H,-1.8610733674,2 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 12:18:03 2015.