Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9804. 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 24-Nov-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\SHUANG.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.76915 0.83987 -0.46645 H 0.89423 0.93662 -1.5247 C 1.55762 -0.06891 0.25214 H 1.43254 -0.16566 1.31039 C -0.18314 1.62192 0.20097 H -0.78516 2.31579 -0.34768 H 2.28471 -0.66602 -0.25746 H -0.30822 1.52517 1.25922 C -0.75029 -0.84108 0.46819 H -0.83399 -0.94051 1.53027 C -1.52009 0.11432 -0.20896 H -1.43639 0.21374 -1.27104 C 0.12912 -1.66627 -0.24568 H 0.71688 -2.39575 0.27134 H -2.19154 0.74437 0.3361 H 0.21282 -1.56685 -1.30776 Add virtual bond connecting atoms C11 and C5 Dist= 3.89D+00. Add virtual bond connecting atoms C13 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H15 and C5 Dist= 4.15D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4014 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4014 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.07 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.2 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.07 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.0563 calculate D2E/DX2 analytically ! ! R10 R(5,15) 2.1959 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4014 calculate D2E/DX2 analytically ! ! R13 R(9,13) 1.4014 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.07 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.07 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 120.0 calculate D2E/DX2 analytically ! ! A6 A(1,3,13) 89.3978 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 120.0 calculate D2E/DX2 analytically ! ! A8 A(4,3,13) 94.7172 calculate D2E/DX2 analytically ! ! A9 A(7,3,13) 85.8867 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 120.0 calculate D2E/DX2 analytically ! ! A11 A(1,5,8) 120.0 calculate D2E/DX2 analytically ! ! A12 A(1,5,11) 86.4294 calculate D2E/DX2 analytically ! ! A13 A(1,5,15) 115.3276 calculate D2E/DX2 analytically ! ! A14 A(6,5,8) 120.0 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 90.4246 calculate D2E/DX2 analytically ! ! A16 A(6,5,15) 77.0628 calculate D2E/DX2 analytically ! ! A17 A(8,5,11) 93.1453 calculate D2E/DX2 analytically ! ! A18 A(8,5,15) 78.2343 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 120.0 calculate D2E/DX2 analytically ! ! A20 A(10,9,13) 120.0 calculate D2E/DX2 analytically ! ! A21 A(11,9,13) 120.0 calculate D2E/DX2 analytically ! ! A22 A(5,11,9) 92.6574 calculate D2E/DX2 analytically ! ! A23 A(5,11,12) 94.5252 calculate D2E/DX2 analytically ! ! A24 A(9,11,12) 120.0 calculate D2E/DX2 analytically ! ! A25 A(9,11,15) 120.0 calculate D2E/DX2 analytically ! ! A26 A(12,11,15) 120.0 calculate D2E/DX2 analytically ! ! A27 A(3,13,9) 82.2217 calculate D2E/DX2 analytically ! ! A28 A(3,13,14) 91.6614 calculate D2E/DX2 analytically ! ! A29 A(3,13,16) 96.1049 calculate D2E/DX2 analytically ! ! A30 A(9,13,14) 120.0 calculate D2E/DX2 analytically ! ! A31 A(9,13,16) 120.0 calculate D2E/DX2 analytically ! ! A32 A(14,13,16) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,13) -84.8998 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,13) 95.1002 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,11) 88.4269 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,15) 89.269 calculate D2E/DX2 analytically ! ! D11 D(3,1,5,6) -180.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,8) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,1,5,11) -91.5731 calculate D2E/DX2 analytically ! ! D14 D(3,1,5,15) -90.731 calculate D2E/DX2 analytically ! ! D15 D(1,3,13,9) -61.3428 calculate D2E/DX2 analytically ! ! D16 D(1,3,13,14) 178.598 calculate D2E/DX2 analytically ! ! D17 D(1,3,13,16) 58.1893 calculate D2E/DX2 analytically ! ! D18 D(4,3,13,9) 58.7141 calculate D2E/DX2 analytically ! ! D19 D(4,3,13,14) -61.3451 calculate D2E/DX2 analytically ! ! D20 D(4,3,13,16) 178.2462 calculate D2E/DX2 analytically ! ! D21 D(7,3,13,9) 178.5198 calculate D2E/DX2 analytically ! ! D22 D(7,3,13,14) 58.4607 calculate D2E/DX2 analytically ! ! D23 D(7,3,13,16) -61.9481 calculate D2E/DX2 analytically ! ! D24 D(1,5,11,9) 58.5145 calculate D2E/DX2 analytically ! ! D25 D(1,5,11,12) -61.8685 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,9) 178.5491 calculate D2E/DX2 analytically ! ! D27 D(6,5,11,12) 58.1662 calculate D2E/DX2 analytically ! ! D28 D(8,5,11,9) -61.3731 calculate D2E/DX2 analytically ! ! D29 D(8,5,11,12) 178.244 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,5) 83.2234 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,15) 0.0 calculate D2E/DX2 analytically ! ! D33 D(13,9,11,5) -96.7766 calculate D2E/DX2 analytically ! ! D34 D(13,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D35 D(13,9,11,15) 180.0 calculate D2E/DX2 analytically ! ! D36 D(10,9,13,3) -87.4164 calculate D2E/DX2 analytically ! ! D37 D(10,9,13,14) 0.0 calculate D2E/DX2 analytically ! ! D38 D(10,9,13,16) 180.0 calculate D2E/DX2 analytically ! ! D39 D(11,9,13,3) 92.5836 calculate D2E/DX2 analytically ! ! D40 D(11,9,13,14) -180.0 calculate D2E/DX2 analytically ! ! D41 D(11,9,13,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. 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 0.769146 0.839868 -0.466450 2 1 0 0.894227 0.936620 -1.524700 3 6 0 1.557616 -0.068906 0.252137 4 1 0 1.432536 -0.165658 1.310388 5 6 0 -0.183143 1.621923 0.200974 6 1 0 -0.785158 2.315792 -0.347684 7 1 0 2.284711 -0.666023 -0.257455 8 1 0 -0.308224 1.525172 1.259224 9 6 0 -0.750294 -0.841085 0.468194 10 1 0 -0.833990 -0.940508 1.530272 11 6 0 -1.520091 0.114321 -0.208958 12 1 0 -1.436394 0.213744 -1.271037 13 6 0 0.129122 -1.666273 -0.245679 14 1 0 0.716879 -2.395747 0.271342 15 1 0 -2.191544 0.744371 0.336099 16 1 0 0.212818 -1.566850 -1.307757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.146700 0.000000 4 H 2.146700 3.089097 1.070000 0.000000 5 C 1.401400 2.146700 2.427296 2.652671 0.000000 6 H 2.146700 2.471400 3.396345 3.718193 1.070000 7 H 2.146700 2.471400 1.070000 1.853294 3.396345 8 H 2.146700 3.089097 2.652671 2.427296 1.070000 9 C 2.451093 3.136289 2.443233 2.435208 2.541550 10 H 3.118763 3.980351 2.848350 2.405386 2.959170 11 C 2.415228 2.869892 3.117445 3.332387 2.056292 12 H 2.429774 2.453302 3.371061 3.877945 2.391740 13 C 2.595980 2.999389 2.200000 2.524298 3.333054 14 H 3.319077 3.789708 2.474145 2.562241 4.117847 15 H 3.069021 3.608534 3.837274 3.861521 2.195912 16 H 2.609519 2.603602 2.546682 3.210254 3.549835 6 7 8 9 10 6 H 0.000000 7 H 4.280590 0.000000 8 H 1.853294 3.718193 0.000000 9 C 3.260789 3.125454 2.533836 0.000000 10 H 3.759334 3.605219 2.535641 1.070000 0.000000 11 C 2.325048 3.884302 2.369532 1.401400 2.146700 12 H 2.386482 3.955750 3.065099 2.146700 3.089097 13 C 4.086950 2.376384 3.555464 1.401400 2.146700 14 H 4.983764 2.393672 4.171372 2.146700 2.471400 15 H 2.216945 4.730578 2.238014 2.146700 2.471400 16 H 4.122209 2.491458 4.052342 2.146700 3.089097 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 2.427296 2.652671 0.000000 14 H 3.396345 3.718193 1.070000 0.000000 15 H 1.070000 1.853294 3.396345 4.280590 0.000000 16 H 2.652671 2.427296 1.070000 1.853294 3.718193 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 0.494857 1.043042 0.426287 2 1 0 0.550712 1.229959 1.478352 3 6 0 -0.652583 1.408650 -0.290396 4 1 0 -0.708438 1.221732 -1.342462 5 6 0 1.569142 0.432624 -0.234941 6 1 0 2.445238 0.153474 0.312262 7 1 0 -1.472824 1.874718 0.214466 8 1 0 1.513287 0.245706 -1.287007 9 6 0 -0.503094 -1.026093 -0.428485 10 1 0 -0.577030 -1.175806 -1.485377 11 6 0 0.680015 -1.358260 0.245192 12 1 0 0.753951 -1.208547 1.302083 13 6 0 -1.589366 -0.497845 0.282069 14 1 0 -2.492696 -0.244228 -0.232299 15 1 0 1.509408 -1.761589 -0.297332 16 1 0 -1.515430 -0.348132 1.338960 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6893314 4.1967914 2.6696769 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.1604769434 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724812. 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(RHF) = -231.541702082 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0010 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4701198. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-02 1.30D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-03 2.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-05 1.53D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-07 8.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-09 6.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-11 4.98D-07. 35 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-14 3.20D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 306 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17673 -11.17392 -11.16619 -11.16227 -11.15245 Alpha occ. eigenvalues -- -11.14996 -1.11165 -1.01749 -0.95939 -0.86133 Alpha occ. eigenvalues -- -0.76817 -0.76185 -0.65697 -0.63367 -0.61839 Alpha occ. eigenvalues -- -0.57172 -0.54517 -0.51751 -0.50704 -0.50220 Alpha occ. eigenvalues -- -0.49376 -0.29030 -0.26238 Alpha virt. eigenvalues -- 0.15084 0.19473 0.25894 0.27193 0.27514 Alpha virt. eigenvalues -- 0.29634 0.32444 0.33250 0.36949 0.37780 Alpha virt. eigenvalues -- 0.38405 0.39174 0.43233 0.52215 0.54760 Alpha virt. eigenvalues -- 0.55776 0.60864 0.89187 0.90153 0.93350 Alpha virt. eigenvalues -- 0.95084 0.95898 1.00669 1.04461 1.04632 Alpha virt. eigenvalues -- 1.05933 1.08080 1.11356 1.17062 1.20237 Alpha virt. eigenvalues -- 1.22442 1.28012 1.30308 1.33629 1.35426 Alpha virt. eigenvalues -- 1.35692 1.38040 1.41818 1.42241 1.43296 Alpha virt. eigenvalues -- 1.49022 1.59308 1.59634 1.67268 1.75012 Alpha virt. eigenvalues -- 1.81406 1.88064 2.16115 2.17985 2.30457 Alpha virt. eigenvalues -- 2.81675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.448770 0.406731 0.501387 -0.052290 0.437771 -0.046659 2 H 0.406731 0.441390 -0.032878 0.001616 -0.036372 -0.000927 3 C 0.501387 -0.032878 5.395939 0.403796 -0.109709 0.002871 4 H -0.052290 0.001616 0.403796 0.462057 0.001588 0.000023 5 C 0.437771 -0.036372 -0.109709 0.001588 5.425962 0.390819 6 H -0.046659 -0.000927 0.002871 0.000023 0.390819 0.450478 7 H -0.047344 -0.001074 0.392954 -0.018259 0.002847 -0.000050 8 H -0.049028 0.001568 0.002048 0.001413 0.400370 -0.017249 9 C -0.156999 0.001512 -0.096077 -0.005975 -0.077547 0.001647 10 H 0.001538 0.000003 0.000094 0.000437 0.000499 0.000005 11 C -0.109739 0.000377 -0.026776 0.000929 0.050068 -0.013305 12 H -0.006019 0.000687 0.000977 0.000008 -0.020275 -0.000342 13 C -0.066818 0.000499 0.011294 -0.012557 -0.011748 0.000031 14 H 0.000851 0.000004 -0.004822 0.000012 0.000018 0.000001 15 H 0.000746 0.000007 0.000338 -0.000017 -0.018025 -0.002543 16 H -0.002345 0.000586 -0.009657 0.000592 0.000396 -0.000002 7 8 9 10 11 12 1 C -0.047344 -0.049028 -0.156999 0.001538 -0.109739 -0.006019 2 H -0.001074 0.001568 0.001512 0.000003 0.000377 0.000687 3 C 0.392954 0.002048 -0.096077 0.000094 -0.026776 0.000977 4 H -0.018259 0.001413 -0.005975 0.000437 0.000929 0.000008 5 C 0.002847 0.400370 -0.077547 0.000499 0.050068 -0.020275 6 H -0.000050 -0.017249 0.001647 0.000005 -0.013305 -0.000342 7 H 0.453364 0.000022 -0.000176 0.000017 0.000211 -0.000009 8 H 0.000022 0.453134 -0.003812 0.000910 -0.020627 0.001264 9 C -0.000176 -0.003812 5.449592 0.406315 0.444760 -0.049911 10 H 0.000017 0.000910 0.406315 0.440868 -0.035509 0.001592 11 C 0.000211 -0.020627 0.444760 -0.035509 5.471518 0.403204 12 H -0.000009 0.001264 -0.049911 0.001592 0.403204 0.456307 13 C -0.006110 0.000455 0.493082 -0.033892 -0.107566 0.001770 14 H -0.001223 -0.000001 -0.047915 -0.000990 0.002846 0.000027 15 H 0.000000 -0.001245 -0.046872 -0.000929 0.392804 -0.016539 16 H -0.000332 0.000009 -0.050932 0.001593 0.001569 0.001447 13 14 15 16 1 C -0.066818 0.000851 0.000746 -0.002345 2 H 0.000499 0.000004 0.000007 0.000586 3 C 0.011294 -0.004822 0.000338 -0.009657 4 H -0.012557 0.000012 -0.000017 0.000592 5 C -0.011748 0.000018 -0.018025 0.000396 6 H 0.000031 0.000001 -0.002543 -0.000002 7 H -0.006110 -0.001223 0.000000 -0.000332 8 H 0.000455 -0.000001 -0.001245 0.000009 9 C 0.493082 -0.047915 -0.046872 -0.050932 10 H -0.033892 -0.000990 -0.000929 0.001593 11 C -0.107566 0.002846 0.392804 0.001569 12 H 0.001770 0.000027 -0.016539 0.001447 13 C 5.346808 0.390368 0.002856 0.399617 14 H 0.390368 0.451613 -0.000050 -0.018489 15 H 0.002856 -0.000050 0.454683 0.000018 16 H 0.399617 -0.018489 0.000018 0.453202 Mulliken charges: 1 1 C -0.260553 2 H 0.216271 3 C -0.431780 4 H 0.216628 5 C -0.436661 6 H 0.235202 7 H 0.225162 8 H 0.230769 9 C -0.260692 10 H 0.217450 11 C -0.454763 12 H 0.225809 13 C -0.408089 14 H 0.227748 15 H 0.234768 16 H 0.222729 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044282 3 C 0.010010 5 C 0.029311 9 C -0.043242 11 C 0.005815 13 C 0.042389 APT charges: 1 1 C -0.489624 2 H 0.457385 3 C -0.845055 4 H 0.346485 5 C -0.806742 6 H 0.496388 7 H 0.489537 8 H 0.347320 9 C -0.482901 10 H 0.453824 11 C -0.820910 12 H 0.347643 13 C -0.828613 14 H 0.511342 15 H 0.464393 16 H 0.359531 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.032240 3 C -0.009034 5 C 0.036966 9 C -0.029077 11 C -0.008875 13 C 0.042259 Electronic spatial extent (au): = 544.9744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0549 Y= -0.0736 Z= 0.0103 Tot= 0.0924 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6897 YY= -46.7475 ZZ= -35.5618 XY= -4.1245 XZ= 0.2565 YZ= 1.1444 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9766 YY= -7.0811 ZZ= 4.1045 XY= -4.1245 XZ= 0.2565 YZ= 1.1444 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3658 YYY= 0.6385 ZZZ= 0.0722 XYY= -0.4277 XXY= -0.3450 XXZ= 0.1744 XZZ= 0.0543 YZZ= -0.1709 YYZ= 0.1718 XYZ= 0.1881 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -322.7832 YYYY= -349.8262 ZZZZ= -93.9517 XXXY= -17.0970 XXXZ= 4.7314 YYYX= -16.2976 YYYZ= 6.0120 ZZZX= 0.5935 ZZZY= 2.6572 XXYY= -113.1885 XXZZ= -71.5234 YYZZ= -67.8955 XXYZ= 2.9044 YYXZ= -1.2434 ZZXY= -1.5683 N-N= 2.351604769434D+02 E-N=-1.008590392315D+03 KE= 2.313071038420D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.295 -5.026 59.846 -1.861 -2.875 51.783 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 0.087388491 0.054870196 0.041412989 2 1 -0.000080871 0.000216656 -0.002003035 3 6 -0.028232806 0.019497069 -0.049533439 4 1 0.010991215 0.003852518 0.000673428 5 6 -0.005890833 -0.043476329 -0.037821901 6 1 0.007665780 0.013029880 0.005430297 7 1 0.009841011 0.005492086 0.004736875 8 1 0.008156880 0.014535377 0.002109767 9 6 -0.061485233 -0.081282427 -0.040851823 10 1 -0.000011105 -0.000248752 0.001914414 11 6 0.029178399 0.008580926 0.038094559 12 1 -0.014505768 -0.007067000 -0.001161137 13 6 -0.017821814 0.040672802 0.047887007 14 1 -0.003281657 -0.007516621 -0.004177059 15 1 -0.018685733 -0.012662716 -0.005911562 16 1 -0.003225956 -0.008493666 -0.000799379 ------------------------------------------------------------------- Cartesian Forces: Max 0.087388491 RMS 0.028814710 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048645387 RMS 0.013246686 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07641 0.00543 0.01176 0.01367 0.01472 Eigenvalues --- 0.02061 0.02372 0.02499 0.03533 0.03779 Eigenvalues --- 0.03905 0.04138 0.04972 0.05381 0.06093 Eigenvalues --- 0.06300 0.06977 0.07129 0.07586 0.07801 Eigenvalues --- 0.08391 0.10283 0.12341 0.13925 0.13936 Eigenvalues --- 0.14366 0.17438 0.19292 0.31736 0.37544 Eigenvalues --- 0.40405 0.40416 0.40575 0.40682 0.40800 Eigenvalues --- 0.40814 0.40835 0.40893 0.41031 0.42850 Eigenvalues --- 0.45245 0.50300 Eigenvectors required to have negative eigenvalues: R6 R9 D35 D32 R12 1 0.50021 -0.46206 -0.30013 -0.25479 0.16348 D5 D2 R2 R3 R13 1 -0.15990 -0.15747 -0.15445 0.15359 -0.15162 RFO step: Lambda0=3.073021838D-03 Lambda=-6.95100882D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.05657987 RMS(Int)= 0.00191342 Iteration 2 RMS(Cart)= 0.00177051 RMS(Int)= 0.00140671 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00140671 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00140671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00199 0.00000 0.00474 0.00474 2.02674 R2 2.64826 -0.03654 0.00000 -0.03118 -0.03160 2.61666 R3 2.64826 -0.00772 0.00000 -0.03351 -0.03414 2.61413 R4 2.02201 -0.00097 0.00000 0.00063 0.00063 2.02263 R5 2.02201 0.00137 0.00000 0.00295 0.00295 2.02495 R6 4.15740 0.04865 0.00000 -0.01604 -0.01595 4.14145 R7 2.02201 0.00135 0.00000 0.00315 0.00315 2.02515 R8 2.02201 -0.00018 0.00000 0.00026 0.00026 2.02227 R9 3.88583 0.02787 0.00000 0.11363 0.11453 4.00036 R10 4.14967 0.02869 0.00000 0.17597 0.17482 4.32449 R11 2.02201 0.00192 0.00000 0.00420 0.00420 2.02621 R12 2.64826 -0.01660 0.00000 -0.04183 -0.04141 2.60685 R13 2.64826 -0.03687 0.00000 -0.02578 -0.02516 2.62310 R14 2.02201 -0.00064 0.00000 0.00110 0.00110 2.02311 R15 2.02201 -0.01148 0.00000 -0.00722 -0.00673 2.01527 R16 2.02201 0.00130 0.00000 0.00273 0.00273 2.02474 R17 2.02201 -0.00025 0.00000 0.00067 0.00067 2.02268 A1 2.09440 -0.00042 0.00000 -0.00219 -0.00138 2.09301 A2 2.09440 -0.00093 0.00000 -0.00661 -0.00579 2.08860 A3 2.09440 0.00135 0.00000 0.00879 0.00487 2.09927 A4 2.09440 0.00154 0.00000 -0.00084 -0.00301 2.09139 A5 2.09440 0.00215 0.00000 0.01790 0.01247 2.10686 A6 1.56029 0.00671 0.00000 0.05004 0.04975 1.61004 A7 2.09440 -0.00368 0.00000 -0.01706 -0.01921 2.07518 A8 1.65313 -0.01210 0.00000 -0.01351 -0.01360 1.63953 A9 1.49901 0.01921 0.00000 0.09502 0.09409 1.59310 A10 2.09440 0.00184 0.00000 0.00853 0.00668 2.10108 A11 2.09440 0.00227 0.00000 0.01222 0.01017 2.10456 A12 1.50848 0.01870 0.00000 0.06683 0.06615 1.57463 A13 2.01285 0.01217 0.00000 0.04501 0.04462 2.05746 A14 2.09440 -0.00411 0.00000 -0.02075 -0.02165 2.07274 A15 1.57821 0.00599 0.00000 0.03450 0.03399 1.61219 A16 1.34500 0.00463 0.00000 0.01990 0.01996 1.36495 A17 1.62569 -0.00355 0.00000 -0.00844 -0.00849 1.61721 A18 1.36545 0.00192 0.00000 0.01561 0.01511 1.38056 A19 2.09440 0.00047 0.00000 0.00728 0.00685 2.10124 A20 2.09440 0.00017 0.00000 -0.00145 -0.00182 2.09258 A21 2.09440 -0.00064 0.00000 -0.00582 -0.00921 2.08518 A22 1.61718 0.01148 0.00000 0.03207 0.03240 1.64958 A23 1.64978 -0.00481 0.00000 -0.01363 -0.01383 1.63595 A24 2.09440 0.00096 0.00000 0.00644 0.00543 2.09982 A25 2.09440 0.00645 0.00000 0.02976 0.02945 2.12385 A26 2.09440 -0.00741 0.00000 -0.03620 -0.03699 2.05741 A27 1.43504 0.02144 0.00000 0.10781 0.10891 1.54395 A28 1.59979 0.00796 0.00000 0.04262 0.04095 1.64075 A29 1.67735 -0.01414 0.00000 -0.02280 -0.02328 1.65407 A30 2.09440 0.00254 0.00000 0.01764 0.01210 2.10650 A31 2.09440 0.00023 0.00000 -0.00211 -0.00455 2.08985 A32 2.09440 -0.00277 0.00000 -0.01553 -0.01666 2.07773 D1 3.14159 -0.00624 0.00000 -0.05339 -0.05324 3.08836 D2 0.00000 0.00970 0.00000 0.09774 0.09798 0.09798 D3 -1.48178 -0.01628 0.00000 -0.04008 -0.04034 -1.52212 D4 0.00000 -0.02227 0.00000 -0.12638 -0.12634 -0.12634 D5 3.14159 -0.00633 0.00000 0.02475 0.02488 -3.11672 D6 1.65981 -0.03231 0.00000 -0.11307 -0.11344 1.54637 D7 0.00000 -0.01713 0.00000 -0.05989 -0.05999 -0.05999 D8 3.14159 0.00704 0.00000 0.04624 0.04643 -3.09516 D9 1.54334 0.00048 0.00000 0.01808 0.01770 1.56104 D10 1.55804 -0.00356 0.00000 -0.00542 -0.00506 1.55298 D11 3.14159 -0.00110 0.00000 0.01311 0.01292 -3.12867 D12 0.00000 0.02307 0.00000 0.11923 0.11935 0.11935 D13 -1.59825 0.01652 0.00000 0.09107 0.09062 -1.50763 D14 -1.58355 0.01247 0.00000 0.06757 0.06786 -1.51570 D15 -1.07063 -0.00078 0.00000 0.00541 0.00944 -1.06119 D16 3.11712 -0.00125 0.00000 -0.00149 -0.00111 3.11601 D17 1.01559 0.00178 0.00000 0.01039 0.01267 1.02827 D18 1.02475 0.00093 0.00000 0.00855 0.01036 1.03512 D19 -1.07067 0.00046 0.00000 0.00165 -0.00019 -1.07086 D20 3.11098 0.00349 0.00000 0.01353 0.01359 3.12458 D21 3.11576 -0.00131 0.00000 -0.00297 -0.00225 3.11350 D22 1.02033 -0.00178 0.00000 -0.00987 -0.01281 1.00753 D23 -1.08120 0.00126 0.00000 0.00201 0.00097 -1.08022 D24 1.02127 0.00233 0.00000 0.01804 0.01554 1.03681 D25 -1.07981 0.00048 0.00000 0.00909 0.00774 -1.07207 D26 3.11627 0.00326 0.00000 0.02240 0.02231 3.13858 D27 1.01519 0.00141 0.00000 0.01346 0.01451 1.02970 D28 -1.07116 -0.00060 0.00000 0.00361 0.00257 -1.06860 D29 3.11094 -0.00245 0.00000 -0.00534 -0.00524 3.10571 D30 1.45252 0.00431 0.00000 0.03690 0.03696 1.48949 D31 -3.14159 0.00558 0.00000 0.04065 0.04079 -3.10080 D32 0.00000 -0.00741 0.00000 -0.02959 -0.03037 -0.03037 D33 -1.68907 0.02435 0.00000 0.13540 0.13527 -1.55380 D34 0.00000 0.02562 0.00000 0.13915 0.13910 0.13910 D35 3.14159 0.01263 0.00000 0.06891 0.06794 -3.07366 D36 -1.52570 -0.00766 0.00000 -0.00689 -0.00731 -1.53302 D37 0.00000 0.01373 0.00000 0.10291 0.10320 0.10320 D38 3.14159 -0.00349 0.00000 -0.04232 -0.04280 3.09880 D39 1.61589 -0.02771 0.00000 -0.10539 -0.10512 1.51077 D40 3.14159 -0.00631 0.00000 0.00441 0.00538 -3.13621 D41 0.00000 -0.02354 0.00000 -0.14082 -0.14061 -0.14061 Item Value Threshold Converged? Maximum Force 0.048645 0.000450 NO RMS Force 0.013247 0.000300 NO Maximum Displacement 0.195368 0.001800 NO RMS Displacement 0.056413 0.001200 NO Predicted change in Energy=-3.934713D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829966 0.885433 -0.471921 2 1 0 0.963906 1.009130 -1.528817 3 6 0 1.574601 -0.060191 0.212656 4 1 0 1.475440 -0.148994 1.274678 5 6 0 -0.147543 1.611926 0.184055 6 1 0 -0.732882 2.335795 -0.346847 7 1 0 2.348826 -0.610774 -0.282998 8 1 0 -0.265943 1.531746 1.244597 9 6 0 -0.833127 -0.895198 0.481026 10 1 0 -0.937374 -1.012340 1.541721 11 6 0 -1.552634 0.072974 -0.188256 12 1 0 -1.475888 0.164411 -1.252162 13 6 0 0.114704 -1.639799 -0.207428 14 1 0 0.681128 -2.399976 0.291865 15 1 0 -2.245008 0.706630 0.318089 16 1 0 0.190046 -1.550010 -1.271348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072507 0.000000 3 C 1.384678 2.132868 0.000000 4 H 2.130090 3.076118 1.070332 0.000000 5 C 1.383336 2.128994 2.400536 2.631420 0.000000 6 H 2.135810 2.456865 3.373169 3.698676 1.071665 7 H 2.140389 2.468634 1.071559 1.844559 3.374966 8 H 2.136626 3.078552 2.643250 2.420374 1.070138 9 C 2.616225 3.300798 2.562502 2.552682 2.616083 10 H 3.283258 4.138770 2.997169 2.576499 3.058408 11 C 2.533246 3.001078 3.155639 3.370263 2.116901 12 H 2.538821 2.596668 3.391404 3.897881 2.433622 13 C 2.637869 3.079617 2.191559 2.504145 3.285689 14 H 3.376304 3.875158 2.505825 2.581428 4.098008 15 H 3.179866 3.714795 3.897249 3.935593 2.288424 16 H 2.641962 2.685953 2.517701 3.177630 3.497142 6 7 8 9 10 6 H 0.000000 7 H 4.264184 0.000000 8 H 1.843155 3.709577 0.000000 9 C 3.336876 3.284731 2.606683 0.000000 10 H 3.849482 3.780207 2.647920 1.072223 0.000000 11 C 2.411950 3.962054 2.415917 1.379487 2.132902 12 H 2.467095 4.021023 3.093117 2.130693 3.079045 13 C 4.067332 2.460875 3.508842 1.388087 2.135438 14 H 4.983462 2.512554 4.154886 2.143153 2.471278 15 H 2.320095 4.816656 2.335794 2.141451 2.482346 16 H 4.099509 2.553298 4.004388 2.132247 3.077908 11 12 13 14 15 11 C 0.000000 12 H 1.070582 0.000000 13 C 2.390392 2.622332 0.000000 14 H 3.366851 3.689554 1.071446 0.000000 15 H 1.066437 1.830637 3.368997 4.267781 0.000000 16 H 2.616122 2.390594 1.070357 1.845871 3.680791 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 0.825608 0.933843 0.388063 2 1 0 0.981962 1.134942 1.429881 3 6 0 -0.214752 1.550864 -0.285930 4 1 0 -0.339896 1.387275 -1.336258 5 6 0 1.611679 -0.006587 -0.253265 6 1 0 2.409808 -0.493784 0.270275 7 1 0 -0.813696 2.296720 0.196982 8 1 0 1.496988 -0.188436 -1.301584 9 6 0 -0.830319 -0.934219 -0.394805 10 1 0 -0.983113 -1.105394 -1.442190 11 6 0 0.229438 -1.525003 0.261605 12 1 0 0.359393 -1.383361 1.314789 13 6 0 -1.630196 -0.023221 0.281260 14 1 0 -2.461283 0.443528 -0.208062 15 1 0 0.902840 -2.182422 -0.240010 16 1 0 -1.501747 0.116875 1.334606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5830372 4.1242369 2.5837210 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.5742052372 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\SHUANG.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989383 0.011901 -0.007671 0.144638 Ang= 16.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724715. 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(RHF) = -231.581544512 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0011 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 0.050640554 0.038963357 0.024809053 2 1 -0.000035022 -0.000156109 -0.000828251 3 6 -0.020548294 -0.005060071 -0.030717913 4 1 0.008867592 0.003244551 0.000875947 5 6 -0.010449767 -0.028332182 -0.026965465 6 1 0.005076533 0.008227585 0.004372827 7 1 0.006321447 0.004201440 0.003923859 8 1 0.006247246 0.010547980 0.001546760 9 6 -0.036762132 -0.048905749 -0.024870020 10 1 -0.000129797 0.000129637 0.000756418 11 6 0.020381311 0.016909580 0.022612124 12 1 -0.010086845 -0.005761697 -0.001075885 13 6 0.001817740 0.027958278 0.031786113 14 1 -0.002703048 -0.005312904 -0.003732862 15 1 -0.016040600 -0.008620305 -0.001609349 16 1 -0.002596917 -0.008033390 -0.000883357 ------------------------------------------------------------------- Cartesian Forces: Max 0.050640554 RMS 0.018325546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021004527 RMS 0.007008573 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.07414 0.00940 0.01178 0.01384 0.01468 Eigenvalues --- 0.02043 0.02418 0.02463 0.03518 0.03771 Eigenvalues --- 0.03889 0.04138 0.04963 0.05362 0.06091 Eigenvalues --- 0.06282 0.06955 0.07106 0.07553 0.07749 Eigenvalues --- 0.08356 0.10270 0.12040 0.13467 0.13883 Eigenvalues --- 0.14277 0.16578 0.19213 0.31621 0.37481 Eigenvalues --- 0.40405 0.40413 0.40575 0.40681 0.40799 Eigenvalues --- 0.40813 0.40834 0.40893 0.41032 0.42826 Eigenvalues --- 0.45244 0.50385 Eigenvectors required to have negative eigenvalues: R6 R9 D35 D32 R12 1 0.48823 -0.47437 -0.30584 -0.26642 0.16239 R2 R3 D5 R13 D2 1 -0.15621 0.15600 -0.15549 -0.15464 -0.14756 RFO step: Lambda0=8.466519342D-04 Lambda=-3.63015048D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.835 Iteration 1 RMS(Cart)= 0.05056846 RMS(Int)= 0.00238453 Iteration 2 RMS(Cart)= 0.00200364 RMS(Int)= 0.00188442 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00188442 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00188442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02674 0.00079 0.00000 0.00217 0.00217 2.02891 R2 2.61666 -0.01143 0.00000 0.00141 0.00142 2.61809 R3 2.61413 0.00003 0.00000 -0.01063 -0.01119 2.60294 R4 2.02263 -0.00022 0.00000 0.00106 0.00106 2.02369 R5 2.02495 0.00059 0.00000 0.00206 0.00206 2.02702 R6 4.14145 0.02100 0.00000 -0.10123 -0.10140 4.04005 R7 2.02515 0.00062 0.00000 0.00244 0.00244 2.02759 R8 2.02227 0.00005 0.00000 0.00072 0.00072 2.02298 R9 4.00036 0.01228 0.00000 0.01991 0.02164 4.02200 R10 4.32449 0.01875 0.00000 0.18704 0.18521 4.50970 R11 2.02621 0.00075 0.00000 0.00232 0.00232 2.02852 R12 2.60685 -0.00197 0.00000 -0.00813 -0.00815 2.59870 R13 2.62310 -0.01282 0.00000 0.00141 0.00197 2.62508 R14 2.02311 -0.00015 0.00000 0.00110 0.00110 2.02420 R15 2.01527 -0.00385 0.00000 0.00065 0.00163 2.01690 R16 2.02474 0.00060 0.00000 0.00205 0.00205 2.02679 R17 2.02268 0.00002 0.00000 0.00076 0.00076 2.02344 A1 2.09301 -0.00027 0.00000 0.00137 0.00200 2.09501 A2 2.08860 -0.00060 0.00000 -0.00031 0.00021 2.08881 A3 2.09927 0.00026 0.00000 -0.00670 -0.01132 2.08794 A4 2.09139 0.00002 0.00000 -0.00616 -0.00961 2.08178 A5 2.10686 0.00112 0.00000 0.00440 -0.00220 2.10466 A6 1.61004 0.00472 0.00000 0.06065 0.06087 1.67091 A7 2.07518 -0.00266 0.00000 -0.02136 -0.02479 2.05039 A8 1.63953 -0.00526 0.00000 0.00380 0.00369 1.64322 A9 1.59310 0.01064 0.00000 0.08975 0.08905 1.68215 A10 2.10108 0.00124 0.00000 0.00540 0.00228 2.10336 A11 2.10456 0.00016 0.00000 0.00000 -0.00392 2.10064 A12 1.57463 0.01066 0.00000 0.07272 0.07301 1.64764 A13 2.05746 0.00758 0.00000 0.05405 0.05339 2.11085 A14 2.07274 -0.00283 0.00000 -0.01883 -0.02103 2.05171 A15 1.61219 0.00412 0.00000 0.04675 0.04573 1.65792 A16 1.36495 0.00313 0.00000 0.03667 0.03643 1.40138 A17 1.61721 -0.00112 0.00000 0.00811 0.00803 1.62524 A18 1.38056 0.00149 0.00000 0.02529 0.02578 1.40634 A19 2.10124 -0.00069 0.00000 0.00054 0.00045 2.10170 A20 2.09258 -0.00048 0.00000 -0.00247 -0.00238 2.09020 A21 2.08518 0.00017 0.00000 -0.00631 -0.01037 2.07481 A22 1.64958 0.00626 0.00000 0.03988 0.03978 1.68935 A23 1.63595 -0.00192 0.00000 0.00203 0.00227 1.63821 A24 2.09982 -0.00016 0.00000 -0.00329 -0.00622 2.09361 A25 2.12385 0.00354 0.00000 0.01537 0.01140 2.13525 A26 2.05741 -0.00404 0.00000 -0.02139 -0.02470 2.03271 A27 1.54395 0.01251 0.00000 0.10541 0.10613 1.65008 A28 1.64075 0.00487 0.00000 0.05209 0.05103 1.69178 A29 1.65407 -0.00650 0.00000 -0.00714 -0.00732 1.64675 A30 2.10650 0.00121 0.00000 0.00371 -0.00316 2.10333 A31 2.08985 -0.00048 0.00000 -0.00514 -0.00903 2.08082 A32 2.07773 -0.00231 0.00000 -0.02033 -0.02249 2.05524 D1 3.08836 -0.00474 0.00000 -0.07088 -0.07052 3.01784 D2 0.09798 0.00722 0.00000 0.10918 0.10867 0.20665 D3 -1.52212 -0.00807 0.00000 -0.03190 -0.03228 -1.55440 D4 -0.12634 -0.01457 0.00000 -0.16021 -0.15970 -0.28604 D5 -3.11672 -0.00262 0.00000 0.01985 0.01949 -3.09723 D6 1.54637 -0.01791 0.00000 -0.12123 -0.12146 1.42491 D7 -0.05999 -0.01064 0.00000 -0.08079 -0.08092 -0.14091 D8 -3.09516 0.00545 0.00000 0.06879 0.06842 -3.02674 D9 1.56104 0.00044 0.00000 0.01630 0.01605 1.57709 D10 1.55298 -0.00131 0.00000 0.00224 0.00237 1.55535 D11 -3.12867 -0.00084 0.00000 0.00824 0.00787 -3.12080 D12 0.11935 0.01525 0.00000 0.15782 0.15720 0.27655 D13 -1.50763 0.01024 0.00000 0.10533 0.10483 -1.40280 D14 -1.51570 0.00848 0.00000 0.09127 0.09116 -1.42454 D15 -1.06119 0.00188 0.00000 0.00956 0.01353 -1.04766 D16 3.11601 -0.00021 0.00000 -0.00160 -0.00134 3.11468 D17 1.02827 0.00230 0.00000 0.01281 0.01524 1.04350 D18 1.03512 0.00193 0.00000 0.00990 0.01170 1.04682 D19 -1.07086 -0.00015 0.00000 -0.00127 -0.00317 -1.07403 D20 3.12458 0.00235 0.00000 0.01314 0.01341 3.13799 D21 3.11350 -0.00011 0.00000 -0.00314 -0.00248 3.11103 D22 1.00753 -0.00219 0.00000 -0.01430 -0.01735 0.99018 D23 -1.08022 0.00032 0.00000 0.00010 -0.00077 -1.08100 D24 1.03681 -0.00008 0.00000 0.00977 0.00592 1.04274 D25 -1.07207 -0.00043 0.00000 0.00792 0.00646 -1.06561 D26 3.13858 0.00181 0.00000 0.02018 0.01935 -3.12525 D27 1.02970 0.00146 0.00000 0.01833 0.01988 1.04959 D28 -1.06860 -0.00080 0.00000 0.00542 0.00321 -1.06539 D29 3.10571 -0.00115 0.00000 0.00357 0.00374 3.10945 D30 1.48949 0.00332 0.00000 0.04466 0.04484 1.53433 D31 -3.10080 0.00481 0.00000 0.07041 0.07022 -3.03057 D32 -0.03037 -0.00663 0.00000 -0.08766 -0.08844 -0.11882 D33 -1.55380 0.01513 0.00000 0.14126 0.14103 -1.41277 D34 0.13910 0.01662 0.00000 0.16701 0.16641 0.30551 D35 -3.07366 0.00519 0.00000 0.00894 0.00774 -3.06591 D36 -1.53302 -0.00393 0.00000 -0.01635 -0.01672 -1.54973 D37 0.10320 0.00916 0.00000 0.10679 0.10633 0.20953 D38 3.09880 -0.00358 0.00000 -0.06822 -0.06818 3.03061 D39 1.51077 -0.01570 0.00000 -0.11229 -0.11209 1.39867 D40 -3.13621 -0.00260 0.00000 0.01085 0.01096 -3.12525 D41 -0.14061 -0.01535 0.00000 -0.16416 -0.16356 -0.30416 Item Value Threshold Converged? Maximum Force 0.021005 0.000450 NO RMS Force 0.007009 0.000300 NO Maximum Displacement 0.177196 0.001800 NO RMS Displacement 0.050172 0.001200 NO Predicted change in Energy=-2.299369D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.883612 0.925870 -0.487132 2 1 0 1.031464 1.075898 -1.539920 3 6 0 1.576990 -0.074300 0.174916 4 1 0 1.508805 -0.140955 1.241554 5 6 0 -0.130325 1.595591 0.161463 6 1 0 -0.689167 2.359448 -0.343956 7 1 0 2.395744 -0.577889 -0.301132 8 1 0 -0.222953 1.536822 1.226345 9 6 0 -0.897908 -0.937015 0.493251 10 1 0 -1.031142 -1.079318 1.548850 11 6 0 -1.572305 0.064557 -0.164887 12 1 0 -1.514100 0.136889 -1.232018 13 6 0 0.124460 -1.604845 -0.168906 14 1 0 0.657684 -2.400219 0.314181 15 1 0 -2.319900 0.658499 0.312044 16 1 0 0.187256 -1.538272 -1.235745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073653 0.000000 3 C 1.385432 2.135700 0.000000 4 H 2.125402 3.073301 1.070891 0.000000 5 C 1.377414 2.124744 2.388230 2.620865 0.000000 6 H 2.132904 2.457316 3.365684 3.687403 1.072954 7 H 2.140661 2.476058 1.072651 1.832335 3.364377 8 H 2.129260 3.072171 2.634580 2.411255 1.070517 9 C 2.757772 3.450808 2.640215 2.643093 2.667089 10 H 3.439809 4.294159 3.114500 2.725122 3.145069 11 C 2.622447 3.113381 3.170617 3.393163 2.128351 12 H 2.631800 2.730648 3.402779 3.915828 2.446311 13 C 2.661221 3.144633 2.137902 2.459428 3.227515 14 H 3.428704 3.957371 2.504878 2.586253 4.075633 15 H 3.312500 3.851705 3.967563 4.020211 2.386432 16 H 2.667832 2.763891 2.462628 3.136239 3.445888 6 7 8 9 10 6 H 0.000000 7 H 4.259866 0.000000 8 H 1.833007 3.696317 0.000000 9 C 3.407516 3.407075 2.666995 0.000000 10 H 3.940150 3.926502 2.757058 1.073448 0.000000 11 C 2.465466 4.022029 2.433894 1.375175 2.130306 12 H 2.531588 4.082197 3.109730 2.123562 3.073376 13 C 4.050710 2.496168 3.455067 1.389130 2.135949 14 H 4.990149 2.592363 4.136164 2.143105 2.474131 15 H 2.445988 4.913445 2.450425 2.144892 2.492106 16 H 4.093364 2.583265 3.960600 2.128031 3.073939 11 12 13 14 15 11 C 0.000000 12 H 1.071163 0.000000 13 C 2.380322 2.617007 0.000000 14 H 3.358196 3.680257 1.072530 0.000000 15 H 1.067299 1.818109 3.365848 4.268696 0.000000 16 H 2.609953 2.387632 1.070757 1.834809 3.675226 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 1.273324 0.373181 0.353637 2 1 0 1.577058 0.466186 1.379223 3 6 0 0.638521 1.429051 -0.280071 4 1 0 0.443463 1.368032 -1.331278 5 6 0 1.340737 -0.853582 -0.269080 6 1 0 1.812204 -1.685983 0.216779 7 1 0 0.612321 2.401166 0.172574 8 1 0 1.141706 -0.939871 -1.317387 9 6 0 -1.282581 -0.380428 -0.356804 10 1 0 -1.573102 -0.464091 -1.386799 11 6 0 -0.638284 -1.420209 0.271560 12 1 0 -0.442694 -1.370643 1.323548 13 6 0 -1.343146 0.853346 0.278662 14 1 0 -1.851964 1.678147 -0.180824 15 1 0 -0.499826 -2.370720 -0.193721 16 1 0 -1.150592 0.909625 1.330459 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5987746 4.0130432 2.5222481 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3397753355 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\SHUANG.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.959913 0.006581 -0.012273 0.279951 Ang= 32.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724645. 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(RHF) = -231.604775884 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0014 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 0.025197798 0.023477766 0.017871758 2 1 0.000172704 -0.000483334 -0.000195082 3 6 -0.015234532 -0.011770335 -0.018835607 4 1 0.006803552 0.002519004 0.000813706 5 6 -0.007742040 -0.015012000 -0.018862000 6 1 0.002775062 0.004546734 0.003090894 7 1 0.003299117 0.001841235 0.002495005 8 1 0.003592664 0.006813799 0.000842145 9 6 -0.018920173 -0.024040042 -0.017353078 10 1 -0.000183746 0.000231145 0.000158452 11 6 0.011958182 0.012134982 0.013548934 12 1 -0.006003756 -0.003377434 -0.000610541 13 6 0.008156011 0.018875927 0.020302836 14 1 -0.001422447 -0.003410971 -0.002842613 15 1 -0.010433933 -0.005405353 0.000471887 16 1 -0.002014463 -0.006941123 -0.000896697 ------------------------------------------------------------------- Cartesian Forces: Max 0.025197798 RMS 0.011040640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010570361 RMS 0.003508919 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.07392 0.01174 0.01294 0.01462 0.01698 Eigenvalues --- 0.01973 0.02419 0.02492 0.03491 0.03762 Eigenvalues --- 0.03835 0.04138 0.04909 0.05307 0.06055 Eigenvalues --- 0.06233 0.06890 0.07028 0.07425 0.07639 Eigenvalues --- 0.08242 0.10171 0.11605 0.13041 0.13683 Eigenvalues --- 0.14088 0.16332 0.18912 0.31478 0.37397 Eigenvalues --- 0.40395 0.40408 0.40574 0.40680 0.40798 Eigenvalues --- 0.40812 0.40831 0.40891 0.41031 0.42757 Eigenvalues --- 0.45232 0.50387 Eigenvectors required to have negative eigenvalues: R6 R9 D35 D32 R12 1 0.48556 -0.48341 -0.30724 -0.26636 0.16294 R3 R2 R13 D5 D2 1 0.15872 -0.15694 -0.15646 -0.15086 -0.14308 RFO step: Lambda0=1.007421294D-05 Lambda=-1.75850464D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.972 Iteration 1 RMS(Cart)= 0.04295639 RMS(Int)= 0.00267686 Iteration 2 RMS(Cart)= 0.00219696 RMS(Int)= 0.00202414 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00202414 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00202414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02891 0.00015 0.00000 0.00120 0.00120 2.03011 R2 2.61809 -0.00168 0.00000 0.00667 0.00684 2.62493 R3 2.60294 0.00114 0.00000 0.00540 0.00531 2.60824 R4 2.02369 0.00022 0.00000 0.00310 0.00310 2.02679 R5 2.02702 0.00055 0.00000 0.00265 0.00265 2.02966 R6 4.04005 0.00515 0.00000 -0.11535 -0.11514 3.92491 R7 2.02759 0.00034 0.00000 0.00207 0.00207 2.02966 R8 2.02298 0.00015 0.00000 0.00229 0.00229 2.02528 R9 4.02200 0.00490 0.00000 -0.04334 -0.04294 3.97906 R10 4.50970 0.01057 0.00000 0.18038 0.17942 4.68912 R11 2.02852 0.00015 0.00000 0.00236 0.00236 2.03088 R12 2.59870 0.00074 0.00000 0.00740 0.00724 2.60594 R13 2.62508 -0.00329 0.00000 -0.00182 -0.00173 2.62335 R14 2.02420 0.00005 0.00000 0.00157 0.00157 2.02578 R15 2.01690 -0.00057 0.00000 0.00470 0.00576 2.02266 R16 2.02679 0.00054 0.00000 0.00272 0.00272 2.02950 R17 2.02344 0.00034 0.00000 0.00319 0.00319 2.02662 A1 2.09501 -0.00098 0.00000 -0.00779 -0.00798 2.08704 A2 2.08881 -0.00044 0.00000 -0.00381 -0.00413 2.08468 A3 2.08794 0.00064 0.00000 -0.00344 -0.00799 2.07996 A4 2.08178 -0.00107 0.00000 -0.01359 -0.01763 2.06415 A5 2.10466 0.00088 0.00000 -0.00330 -0.00783 2.09683 A6 1.67091 0.00304 0.00000 0.06433 0.06390 1.73481 A7 2.05039 -0.00191 0.00000 -0.03061 -0.03381 2.01658 A8 1.64322 -0.00103 0.00000 0.02581 0.02617 1.66940 A9 1.68215 0.00437 0.00000 0.05565 0.05539 1.73753 A10 2.10336 0.00125 0.00000 0.00356 -0.00124 2.10211 A11 2.10064 -0.00109 0.00000 -0.01594 -0.02033 2.08031 A12 1.64764 0.00478 0.00000 0.07454 0.07492 1.72256 A13 2.11085 0.00346 0.00000 0.05579 0.05363 2.16448 A14 2.05171 -0.00205 0.00000 -0.02555 -0.02904 2.02267 A15 1.65792 0.00248 0.00000 0.05415 0.05313 1.71105 A16 1.40138 0.00210 0.00000 0.05933 0.05916 1.46055 A17 1.62524 0.00017 0.00000 0.02175 0.02159 1.64683 A18 1.40634 0.00102 0.00000 0.02306 0.02494 1.43128 A19 2.10170 -0.00143 0.00000 -0.01812 -0.01755 2.08415 A20 2.09020 -0.00094 0.00000 -0.01090 -0.01043 2.07977 A21 2.07481 0.00137 0.00000 0.01520 0.01125 2.08606 A22 1.68935 0.00278 0.00000 0.03745 0.03586 1.72521 A23 1.63821 -0.00037 0.00000 0.01416 0.01475 1.65296 A24 2.09361 -0.00085 0.00000 -0.01152 -0.01538 2.07823 A25 2.13525 0.00112 0.00000 -0.01579 -0.02245 2.11280 A26 2.03271 -0.00164 0.00000 -0.01106 -0.01764 2.01507 A27 1.65008 0.00605 0.00000 0.08001 0.07903 1.72911 A28 1.69178 0.00250 0.00000 0.04826 0.04800 1.73978 A29 1.64675 -0.00147 0.00000 0.02285 0.02343 1.67018 A30 2.10333 0.00090 0.00000 -0.00339 -0.00837 2.09497 A31 2.08082 -0.00120 0.00000 -0.01163 -0.01616 2.06466 A32 2.05524 -0.00196 0.00000 -0.03281 -0.03587 2.01937 D1 3.01784 -0.00332 0.00000 -0.08063 -0.07979 2.93805 D2 0.20665 0.00431 0.00000 0.08921 0.08836 0.29501 D3 -1.55440 -0.00294 0.00000 -0.01580 -0.01625 -1.57065 D4 -0.28604 -0.00888 0.00000 -0.18697 -0.18594 -0.47198 D5 -3.09723 -0.00126 0.00000 -0.01713 -0.01779 -3.11501 D6 1.42491 -0.00850 0.00000 -0.12214 -0.12240 1.30251 D7 -0.14091 -0.00581 0.00000 -0.10564 -0.10539 -0.24630 D8 -3.02674 0.00312 0.00000 0.07138 0.06993 -2.95681 D9 1.57709 0.00021 0.00000 0.00370 0.00413 1.58122 D10 1.55535 0.00017 0.00000 0.01390 0.01426 1.56961 D11 -3.12080 -0.00021 0.00000 0.00069 0.00098 -3.11982 D12 0.27655 0.00871 0.00000 0.17772 0.17630 0.45285 D13 -1.40280 0.00581 0.00000 0.11003 0.11050 -1.29230 D14 -1.42454 0.00577 0.00000 0.12024 0.12062 -1.30391 D15 -1.04766 0.00300 0.00000 0.03012 0.03242 -1.01523 D16 3.11468 0.00051 0.00000 0.01018 0.01038 3.12506 D17 1.04350 0.00240 0.00000 0.03210 0.03373 1.07723 D18 1.04682 0.00219 0.00000 0.02952 0.03088 1.07771 D19 -1.07403 -0.00031 0.00000 0.00958 0.00884 -1.06518 D20 3.13799 0.00158 0.00000 0.03150 0.03219 -3.11301 D21 3.11103 0.00069 0.00000 0.01062 0.01099 3.12202 D22 0.99018 -0.00180 0.00000 -0.00932 -0.01105 0.97912 D23 -1.08100 0.00008 0.00000 0.01261 0.01229 -1.06870 D24 1.04274 -0.00179 0.00000 -0.02405 -0.02766 1.01508 D25 -1.06561 -0.00128 0.00000 -0.02046 -0.02096 -1.08657 D26 -3.12525 0.00054 0.00000 -0.00162 -0.00253 -3.12778 D27 1.04959 0.00106 0.00000 0.00197 0.00416 1.05375 D28 -1.06539 -0.00124 0.00000 -0.01877 -0.02145 -1.08685 D29 3.10945 -0.00073 0.00000 -0.01518 -0.01476 3.09469 D30 1.53433 0.00191 0.00000 0.03769 0.03817 1.57251 D31 -3.03057 0.00297 0.00000 0.07439 0.07328 -2.95729 D32 -0.11882 -0.00436 0.00000 -0.12806 -0.12720 -0.24601 D33 -1.41277 0.00788 0.00000 0.11949 0.11984 -1.29293 D34 0.30551 0.00894 0.00000 0.15620 0.15495 0.46046 D35 -3.06591 0.00161 0.00000 -0.04625 -0.04553 -3.11145 D36 -1.54973 -0.00160 0.00000 -0.01792 -0.01801 -1.56774 D37 0.20953 0.00523 0.00000 0.08743 0.08672 0.29625 D38 3.03061 -0.00320 0.00000 -0.08854 -0.08738 2.94323 D39 1.39867 -0.00759 0.00000 -0.10003 -0.10029 1.29839 D40 -3.12525 -0.00076 0.00000 0.00532 0.00445 -3.12080 D41 -0.30416 -0.00919 0.00000 -0.17064 -0.16966 -0.47382 Item Value Threshold Converged? Maximum Force 0.010570 0.000450 NO RMS Force 0.003509 0.000300 NO Maximum Displacement 0.148207 0.001800 NO RMS Displacement 0.042452 0.001200 NO Predicted change in Energy=-1.190722D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.932131 0.962701 -0.488782 2 1 0 1.095604 1.127946 -1.537622 3 6 0 1.571457 -0.094161 0.146645 4 1 0 1.549339 -0.130790 1.218321 5 6 0 -0.131538 1.580133 0.137637 6 1 0 -0.653321 2.386112 -0.343741 7 1 0 2.416155 -0.569930 -0.315649 8 1 0 -0.195032 1.554194 1.207170 9 6 0 -0.935000 -0.961927 0.485329 10 1 0 -1.093363 -1.123023 1.536016 11 6 0 -1.581881 0.080059 -0.145114 12 1 0 -1.558955 0.136134 -1.215397 13 6 0 0.143249 -1.575030 -0.138068 14 1 0 0.640975 -2.399700 0.336899 15 1 0 -2.398328 0.588237 0.324792 16 1 0 0.186723 -1.560193 -1.209527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074288 0.000000 3 C 1.389051 2.134651 0.000000 4 H 2.119167 3.063579 1.072530 0.000000 5 C 1.380222 2.125286 2.388207 2.630682 0.000000 6 H 2.135601 2.463143 3.367769 3.691415 1.074050 7 H 2.140387 2.473833 1.074052 1.815841 3.364369 8 H 2.120521 3.062892 2.638611 2.425310 1.071730 9 C 2.852939 3.547288 2.673957 2.720295 2.688589 10 H 3.542975 4.393824 3.176503 2.840656 3.191806 11 C 2.686526 3.194694 3.171595 3.421689 2.105627 12 H 2.723360 2.852053 3.421647 3.956732 2.439950 13 C 2.680562 3.189327 2.076971 2.429549 3.179084 14 H 3.474516 4.020548 2.493492 2.598073 4.059009 15 H 3.448779 3.995927 4.031946 4.110896 2.481375 16 H 2.727655 2.856537 2.430214 3.129594 3.431878 6 7 8 9 10 6 H 0.000000 7 H 4.261532 0.000000 8 H 1.818637 3.694479 0.000000 9 C 3.460645 3.467775 2.720197 0.000000 10 H 4.005141 4.006406 2.842997 1.074697 0.000000 11 C 2.493904 4.054117 2.434152 1.379004 2.124207 12 H 2.577278 4.136371 3.120899 2.118378 3.061458 13 C 4.045673 2.491558 3.422884 1.388214 2.129806 14 H 5.004245 2.631567 4.133952 2.138438 2.464896 15 H 2.593133 4.993071 2.562455 2.137782 2.469496 16 H 4.126571 2.598077 3.960501 2.118660 3.060677 11 12 13 14 15 11 C 0.000000 12 H 1.071996 0.000000 13 C 2.390700 2.643145 0.000000 14 H 3.364912 3.698617 1.073967 0.000000 15 H 1.070346 1.811388 3.369507 4.262074 0.000000 16 H 2.636544 2.434122 1.072443 1.817292 3.694912 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 1.390125 0.036705 0.320919 2 1 0 1.748914 0.045534 1.333483 3 6 0 0.967606 1.222080 -0.267152 4 1 0 0.794918 1.230605 -1.325654 5 6 0 1.052258 -1.164626 -0.268711 6 1 0 1.351140 -2.093845 0.179401 7 1 0 1.242272 2.166271 0.164877 8 1 0 0.859915 -1.193831 -1.322635 9 6 0 -1.389270 -0.039898 -0.318109 10 1 0 -1.741822 -0.047760 -1.333302 11 6 0 -0.983312 -1.220795 0.266982 12 1 0 -0.796022 -1.241859 1.322280 13 6 0 -1.038828 1.169260 0.266928 14 1 0 -1.366735 2.093366 -0.171149 15 1 0 -1.216250 -2.166045 -0.177859 16 1 0 -0.867798 1.191203 1.325418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6193798 3.9552729 2.4786205 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5731120609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\SHUANG.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991291 0.000089 -0.008684 0.131407 Ang= 15.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724589. 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(RHF) = -231.616579456 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0016 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 0.005704801 0.009326652 0.009392146 2 1 0.000238822 -0.000158360 -0.000141403 3 6 -0.008174706 -0.009092998 -0.007704069 4 1 0.003656998 0.000285418 0.000443896 5 6 -0.001748310 -0.004393984 -0.009277002 6 1 0.000816059 0.001511057 0.001058351 7 1 0.001084907 0.000262256 0.000648282 8 1 0.000469854 0.003256974 0.000431016 9 6 -0.009599460 -0.006293979 -0.006573315 10 1 -0.000228799 -0.000080018 0.000050289 11 6 0.005637828 0.001961743 0.005745254 12 1 -0.002663580 -0.000421290 -0.000484345 13 6 0.008673129 0.009427187 0.006744861 14 1 -0.000088310 -0.001106995 -0.000836726 15 1 -0.003742392 -0.000674939 0.001028359 16 1 -0.000036842 -0.003808723 -0.000525594 ------------------------------------------------------------------- Cartesian Forces: Max 0.009599460 RMS 0.004673821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003470387 RMS 0.001375681 Search for a saddle point. Step number 4 out of a maximum of 100 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 --- -0.07361 0.01170 0.01290 0.01451 0.01727 Eigenvalues --- 0.01962 0.02375 0.02672 0.03468 0.03709 Eigenvalues --- 0.03757 0.04103 0.04838 0.05226 0.05989 Eigenvalues --- 0.06178 0.06843 0.06916 0.07301 0.07563 Eigenvalues --- 0.08106 0.09986 0.11434 0.12802 0.13297 Eigenvalues --- 0.13833 0.16145 0.18495 0.31312 0.37199 Eigenvalues --- 0.40361 0.40406 0.40573 0.40678 0.40795 Eigenvalues --- 0.40808 0.40827 0.40890 0.41030 0.42644 Eigenvalues --- 0.45213 0.50387 Eigenvectors required to have negative eigenvalues: R6 R9 D35 D32 R12 1 0.50695 -0.47788 -0.29578 -0.24620 0.16314 R2 R3 R13 R10 D2 1 -0.15986 0.15984 -0.15967 -0.15027 -0.14726 RFO step: Lambda0=2.941529323D-04 Lambda=-4.26303180D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02620204 RMS(Int)= 0.00127889 Iteration 2 RMS(Cart)= 0.00099185 RMS(Int)= 0.00091122 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00091122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03011 0.00015 0.00000 0.00200 0.00200 2.03211 R2 2.62493 0.00204 0.00000 -0.00389 -0.00406 2.62086 R3 2.60824 -0.00026 0.00000 0.01216 0.01204 2.62028 R4 2.02679 0.00036 0.00000 0.00264 0.00264 2.02943 R5 2.02966 0.00046 0.00000 0.00303 0.00303 2.03269 R6 3.92491 -0.00293 0.00000 -0.06898 -0.06864 3.85627 R7 2.02966 0.00026 0.00000 0.00210 0.00210 2.03176 R8 2.02528 0.00032 0.00000 0.00287 0.00287 2.02815 R9 3.97906 0.00147 0.00000 -0.10588 -0.10618 3.87288 R10 4.68912 0.00318 0.00000 0.04361 0.04333 4.73245 R11 2.03088 0.00009 0.00000 0.00120 0.00120 2.03209 R12 2.60594 0.00012 0.00000 0.01802 0.01819 2.62413 R13 2.62335 0.00292 0.00000 0.00089 0.00101 2.62435 R14 2.02578 0.00040 0.00000 0.00252 0.00252 2.02829 R15 2.02266 0.00129 0.00000 0.00843 0.00900 2.03166 R16 2.02950 0.00044 0.00000 0.00308 0.00308 2.03259 R17 2.02662 0.00047 0.00000 0.00264 0.00264 2.02927 A1 2.08704 -0.00138 0.00000 -0.01551 -0.01533 2.07170 A2 2.08468 -0.00072 0.00000 -0.01082 -0.01060 2.07408 A3 2.07996 0.00165 0.00000 0.01306 0.01123 2.09118 A4 2.06415 -0.00063 0.00000 0.00950 0.00881 2.07296 A5 2.09683 0.00065 0.00000 -0.00871 -0.00882 2.08801 A6 1.73481 0.00108 0.00000 0.02598 0.02525 1.76006 A7 2.01658 -0.00110 0.00000 -0.02442 -0.02470 1.99188 A8 1.66940 0.00041 0.00000 0.00893 0.00890 1.67830 A9 1.73753 0.00071 0.00000 0.01357 0.01385 1.75138 A10 2.10211 0.00058 0.00000 -0.01375 -0.01627 2.08584 A11 2.08031 -0.00026 0.00000 -0.00879 -0.01082 2.06949 A12 1.72256 0.00065 0.00000 0.04318 0.04317 1.76573 A13 2.16448 0.00059 0.00000 0.03622 0.03462 2.19910 A14 2.02267 -0.00124 0.00000 -0.02506 -0.02733 1.99533 A15 1.71105 0.00129 0.00000 0.04617 0.04644 1.75749 A16 1.46055 0.00087 0.00000 0.05344 0.05376 1.51431 A17 1.64683 0.00023 0.00000 0.02396 0.02349 1.67032 A18 1.43128 0.00024 0.00000 0.01391 0.01503 1.44631 A19 2.08415 -0.00031 0.00000 -0.01053 -0.01039 2.07376 A20 2.07977 -0.00025 0.00000 -0.00722 -0.00729 2.07248 A21 2.08606 0.00002 0.00000 0.00516 0.00386 2.08992 A22 1.72521 0.00121 0.00000 0.03661 0.03559 1.76080 A23 1.65296 -0.00042 0.00000 0.01682 0.01696 1.66992 A24 2.07823 -0.00035 0.00000 -0.00994 -0.01204 2.06619 A25 2.11280 0.00058 0.00000 -0.02335 -0.02692 2.08588 A26 2.01507 -0.00088 0.00000 -0.02189 -0.02589 1.98918 A27 1.72911 0.00208 0.00000 0.04147 0.04086 1.76996 A28 1.73978 0.00034 0.00000 0.01372 0.01371 1.75349 A29 1.67018 0.00000 0.00000 0.00435 0.00436 1.67453 A30 2.09497 0.00061 0.00000 -0.00829 -0.00883 2.08614 A31 2.06466 -0.00067 0.00000 0.00727 0.00634 2.07099 A32 2.01937 -0.00115 0.00000 -0.02802 -0.02834 1.99104 D1 2.93805 -0.00118 0.00000 -0.04376 -0.04361 2.89444 D2 0.29501 0.00153 0.00000 0.01491 0.01478 0.30980 D3 -1.57065 -0.00025 0.00000 -0.01551 -0.01540 -1.58606 D4 -0.47198 -0.00315 0.00000 -0.10075 -0.10068 -0.57266 D5 -3.11501 -0.00043 0.00000 -0.04208 -0.04229 3.12588 D6 1.30251 -0.00222 0.00000 -0.07250 -0.07247 1.23003 D7 -0.24630 -0.00167 0.00000 -0.07458 -0.07383 -0.32013 D8 -2.95681 0.00106 0.00000 0.05611 0.05522 -2.90159 D9 1.58122 0.00047 0.00000 0.00456 0.00484 1.58606 D10 1.56961 0.00053 0.00000 0.01850 0.01844 1.58806 D11 -3.11982 0.00039 0.00000 -0.01693 -0.01595 -3.13578 D12 0.45285 0.00313 0.00000 0.11376 0.11310 0.56595 D13 -1.29230 0.00254 0.00000 0.06221 0.06272 -1.22958 D14 -1.30391 0.00259 0.00000 0.07616 0.07632 -1.22759 D15 -1.01523 0.00197 0.00000 0.02759 0.02825 -0.98699 D16 3.12506 0.00058 0.00000 0.01956 0.01969 -3.13844 D17 1.07723 0.00171 0.00000 0.04472 0.04517 1.12240 D18 1.07771 0.00164 0.00000 0.04507 0.04547 1.12318 D19 -1.06518 0.00026 0.00000 0.03704 0.03691 -1.02827 D20 -3.11301 0.00138 0.00000 0.06220 0.06239 -3.05062 D21 3.12202 0.00074 0.00000 0.02465 0.02491 -3.13626 D22 0.97912 -0.00065 0.00000 0.01663 0.01636 0.99548 D23 -1.06870 0.00048 0.00000 0.04179 0.04184 -1.02687 D24 1.01508 -0.00121 0.00000 -0.03361 -0.03488 0.98019 D25 -1.08657 -0.00098 0.00000 -0.03407 -0.03411 -1.12069 D26 -3.12778 -0.00009 0.00000 -0.02397 -0.02413 3.13127 D27 1.05375 0.00015 0.00000 -0.02443 -0.02336 1.03039 D28 -1.08685 -0.00111 0.00000 -0.03760 -0.03853 -1.12538 D29 3.09469 -0.00087 0.00000 -0.03806 -0.03776 3.05693 D30 1.57251 0.00080 0.00000 0.02141 0.02181 1.59431 D31 -2.95729 0.00094 0.00000 0.06031 0.05946 -2.89783 D32 -0.24601 -0.00100 0.00000 -0.09113 -0.09014 -0.33615 D33 -1.29293 0.00303 0.00000 0.07374 0.07418 -1.21874 D34 0.46046 0.00317 0.00000 0.11264 0.11184 0.57230 D35 -3.11145 0.00122 0.00000 -0.03880 -0.03776 3.13398 D36 -1.56774 -0.00021 0.00000 -0.01867 -0.01827 -1.58601 D37 0.29625 0.00177 0.00000 0.02207 0.02201 0.31826 D38 2.94323 -0.00124 0.00000 -0.04987 -0.04966 2.89357 D39 1.29839 -0.00244 0.00000 -0.07140 -0.07110 1.22728 D40 -3.12080 -0.00046 0.00000 -0.03066 -0.03083 3.13156 D41 -0.47382 -0.00347 0.00000 -0.10260 -0.10250 -0.57632 Item Value Threshold Converged? Maximum Force 0.003470 0.000450 NO RMS Force 0.001376 0.000300 NO Maximum Displacement 0.071609 0.001800 NO RMS Displacement 0.025948 0.001200 NO Predicted change in Energy=-2.315604D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.947986 0.972562 -0.477370 2 1 0 1.123169 1.143972 -1.524411 3 6 0 1.568559 -0.106728 0.133791 4 1 0 1.587233 -0.152747 1.206569 5 6 0 -0.152974 1.565005 0.122247 6 1 0 -0.633558 2.398002 -0.358511 7 1 0 2.413458 -0.573282 -0.341078 8 1 0 -0.206547 1.582077 1.194022 9 6 0 -0.950462 -0.972866 0.478207 10 1 0 -1.125440 -1.151424 1.524076 11 6 0 -1.573398 0.109246 -0.129475 12 1 0 -1.584191 0.155645 -1.201744 13 6 0 0.156530 -1.557402 -0.123049 14 1 0 0.641982 -2.389506 0.355333 15 1 0 -2.434370 0.554457 0.335683 16 1 0 0.210242 -1.576250 -1.195381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075345 0.000000 3 C 1.386901 2.124208 0.000000 4 H 2.123819 3.058609 1.073927 0.000000 5 C 1.386594 2.125393 2.399688 2.674836 0.000000 6 H 2.132437 2.453163 3.371254 3.726622 1.075162 7 H 2.134437 2.452363 1.075653 1.804081 3.372465 8 H 2.120850 3.057771 2.669673 2.495480 1.073249 9 C 2.881305 3.576510 2.685941 2.764598 2.683930 10 H 3.579971 4.429262 3.206542 2.908051 3.207772 11 C 2.687698 3.207489 3.160356 3.441402 2.049440 12 H 2.757533 2.900121 3.433995 3.994121 2.405750 13 C 2.674446 3.193059 2.040649 2.405795 3.147283 14 H 3.477144 4.031184 2.473601 2.573168 4.040352 15 H 3.503741 4.057532 4.062187 4.175150 2.504303 16 H 2.748863 2.888131 2.402336 3.113170 3.425719 6 7 8 9 10 6 H 0.000000 7 H 4.255954 0.000000 8 H 1.805112 3.723780 0.000000 9 C 3.487588 3.485233 2.755636 0.000000 10 H 4.047778 4.041887 2.902641 1.075334 0.000000 11 C 2.484786 4.050388 2.406066 1.388630 2.127013 12 H 2.577384 4.153706 3.110033 2.120703 3.057609 13 C 4.040408 2.471792 3.423861 1.388748 2.126331 14 H 5.005678 2.630928 4.146911 2.134911 2.454096 15 H 2.668986 5.023071 2.599220 2.134247 2.456747 16 H 4.148135 2.567088 3.982209 2.124194 3.059406 11 12 13 14 15 11 C 0.000000 12 H 1.073327 0.000000 13 C 2.402167 2.669873 0.000000 14 H 3.374420 3.722650 1.075598 0.000000 15 H 1.075108 1.801537 3.373891 4.258080 0.000000 16 H 2.675523 2.493890 1.073842 1.803468 3.725324 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 1.407471 -0.071284 0.293194 2 1 0 1.788983 -0.089695 1.298418 3 6 0 1.050647 1.148747 -0.261511 4 1 0 0.891146 1.207584 -1.321896 5 6 0 0.926694 -1.247737 -0.261291 6 1 0 1.202110 -2.190569 0.175959 7 1 0 1.413536 2.060128 0.179766 8 1 0 0.757299 -1.284304 -1.320456 9 6 0 -1.409961 0.072313 -0.292787 10 1 0 -1.795984 0.096086 -1.296163 11 6 0 -1.053415 -1.151353 0.258402 12 1 0 -0.887996 -1.205097 1.317542 13 6 0 -0.919255 1.247062 0.262004 14 1 0 -1.190215 2.192527 -0.173412 15 1 0 -1.441083 -2.058155 -0.169711 16 1 0 -0.750882 1.285017 1.321885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6130527 3.9878922 2.4703857 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5860947180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\SHUANG.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999179 -0.000536 -0.005145 0.040174 Ang= -4.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.618898964 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0017 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 0.001278366 0.002484424 0.002577355 2 1 -0.000001986 0.000197473 0.000048383 3 6 -0.001406097 -0.003753718 -0.001355426 4 1 0.000827810 0.000215134 -0.000092114 5 6 -0.001985260 -0.000598524 -0.001366451 6 1 -0.000679375 -0.000186364 -0.000234411 7 1 -0.000115588 0.000115419 -0.000222077 8 1 -0.000050869 0.001314542 0.000328260 9 6 -0.001219124 -0.000451607 -0.003665359 10 1 -0.000238099 -0.000158649 -0.000092231 11 6 0.001524655 -0.001220654 0.000988976 12 1 -0.000904241 0.000119575 -0.000448683 13 6 0.002095009 0.000999281 0.002034382 14 1 0.000086466 0.000147495 0.000323394 15 1 0.001012670 0.001722122 0.001129588 16 1 -0.000224340 -0.000945948 0.000046412 ------------------------------------------------------------------- Cartesian Forces: Max 0.003753718 RMS 0.001280329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001816326 RMS 0.000533007 Search for a saddle point. Step number 5 out of a maximum of 100 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 --- -0.07190 0.01140 0.01215 0.01374 0.01571 Eigenvalues --- 0.01741 0.02393 0.02903 0.03509 0.03663 Eigenvalues --- 0.03718 0.04184 0.04790 0.05187 0.05954 Eigenvalues --- 0.06148 0.06796 0.06840 0.07198 0.07518 Eigenvalues --- 0.08009 0.09836 0.11333 0.12638 0.13037 Eigenvalues --- 0.13638 0.15996 0.18219 0.31189 0.36991 Eigenvalues --- 0.40330 0.40405 0.40572 0.40677 0.40794 Eigenvalues --- 0.40806 0.40825 0.40888 0.41030 0.42572 Eigenvalues --- 0.45201 0.50373 Eigenvectors required to have negative eigenvalues: R6 R9 D35 D32 R12 1 -0.52106 0.47361 0.28639 0.23226 -0.16317 R13 R10 R3 R2 D2 1 0.16239 0.16134 -0.16132 0.16094 0.14632 RFO step: Lambda0=3.115303686D-05 Lambda=-7.16289718D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01576932 RMS(Int)= 0.00024592 Iteration 2 RMS(Cart)= 0.00023052 RMS(Int)= 0.00012273 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03211 -0.00002 0.00000 0.00050 0.00050 2.03261 R2 2.62086 0.00182 0.00000 0.00190 0.00185 2.62271 R3 2.62028 0.00072 0.00000 0.00918 0.00914 2.62942 R4 2.02943 -0.00009 0.00000 0.00010 0.00010 2.02953 R5 2.03269 -0.00004 0.00000 0.00038 0.00038 2.03307 R6 3.85627 -0.00071 0.00000 -0.01741 -0.01737 3.83890 R7 2.03176 0.00026 0.00000 0.00132 0.00132 2.03309 R8 2.02815 0.00035 0.00000 0.00211 0.00211 2.03026 R9 3.87288 0.00025 0.00000 -0.05538 -0.05546 3.81742 R10 4.73245 -0.00133 0.00000 -0.07904 -0.07902 4.65342 R11 2.03209 -0.00002 0.00000 0.00108 0.00108 2.03316 R12 2.62413 -0.00025 0.00000 0.00225 0.00230 2.62643 R13 2.62435 0.00008 0.00000 -0.00630 -0.00626 2.61810 R14 2.02829 0.00046 0.00000 0.00227 0.00227 2.03056 R15 2.03166 0.00118 0.00000 0.00331 0.00335 2.03501 R16 2.03259 0.00007 0.00000 0.00074 0.00074 2.03333 R17 2.02927 -0.00004 0.00000 0.00068 0.00068 2.02994 A1 2.07170 -0.00030 0.00000 -0.00591 -0.00591 2.06579 A2 2.07408 -0.00029 0.00000 -0.00879 -0.00876 2.06532 A3 2.09118 0.00044 0.00000 0.00634 0.00592 2.09711 A4 2.07296 -0.00058 0.00000 0.00198 0.00179 2.07475 A5 2.08801 0.00035 0.00000 -0.01162 -0.01166 2.07635 A6 1.76006 0.00046 0.00000 0.01624 0.01603 1.77609 A7 1.99188 -0.00006 0.00000 -0.00398 -0.00408 1.98780 A8 1.67830 0.00032 0.00000 0.00504 0.00506 1.68336 A9 1.75138 -0.00027 0.00000 0.00419 0.00436 1.75574 A10 2.08584 0.00048 0.00000 -0.00906 -0.00932 2.07652 A11 2.06949 0.00001 0.00000 -0.00232 -0.00270 2.06678 A12 1.76573 -0.00063 0.00000 0.01502 0.01488 1.78061 A13 2.19910 -0.00009 0.00000 0.02530 0.02507 2.22417 A14 1.99533 -0.00044 0.00000 -0.01243 -0.01278 1.98255 A15 1.75749 0.00005 0.00000 0.00897 0.00897 1.76646 A16 1.51431 -0.00021 0.00000 0.01305 0.01318 1.52749 A17 1.67032 0.00047 0.00000 0.02048 0.02058 1.69090 A18 1.44631 0.00000 0.00000 0.00077 0.00072 1.44703 A19 2.07376 -0.00060 0.00000 -0.01170 -0.01164 2.06212 A20 2.07248 -0.00050 0.00000 -0.00850 -0.00848 2.06400 A21 2.08992 0.00098 0.00000 0.01608 0.01592 2.10585 A22 1.76080 0.00055 0.00000 0.01037 0.01018 1.77099 A23 1.66992 0.00025 0.00000 0.01678 0.01664 1.68657 A24 2.06619 -0.00013 0.00000 0.00640 0.00621 2.07240 A25 2.08588 0.00036 0.00000 -0.00857 -0.00829 2.07759 A26 1.98918 0.00009 0.00000 -0.00201 -0.00211 1.98707 A27 1.76996 -0.00013 0.00000 -0.00089 -0.00100 1.76897 A28 1.75349 0.00006 0.00000 0.00417 0.00418 1.75767 A29 1.67453 0.00035 0.00000 0.00953 0.00957 1.68410 A30 2.08614 0.00048 0.00000 -0.00567 -0.00562 2.08052 A31 2.07099 -0.00052 0.00000 0.00458 0.00452 2.07551 A32 1.99104 -0.00012 0.00000 -0.00558 -0.00563 1.98541 D1 2.89444 -0.00015 0.00000 -0.02038 -0.02030 2.87414 D2 0.30980 0.00044 0.00000 0.00746 0.00740 0.31720 D3 -1.58606 0.00032 0.00000 -0.00385 -0.00380 -1.58986 D4 -0.57266 -0.00074 0.00000 -0.05057 -0.05056 -0.62321 D5 3.12588 -0.00014 0.00000 -0.02273 -0.02285 3.10303 D6 1.23003 -0.00027 0.00000 -0.03404 -0.03405 1.19598 D7 -0.32013 0.00025 0.00000 -0.01645 -0.01633 -0.33646 D8 -2.90159 0.00028 0.00000 0.03340 0.03327 -2.86832 D9 1.58606 0.00010 0.00000 0.00083 0.00066 1.58673 D10 1.58806 0.00033 0.00000 0.01602 0.01626 1.60432 D11 -3.13578 0.00084 0.00000 0.01324 0.01339 -3.12239 D12 0.56595 0.00087 0.00000 0.06309 0.06299 0.62893 D13 -1.22958 0.00069 0.00000 0.03052 0.03038 -1.19920 D14 -1.22759 0.00092 0.00000 0.04571 0.04598 -1.18161 D15 -0.98699 0.00110 0.00000 0.02243 0.02252 -0.96447 D16 -3.13844 0.00061 0.00000 0.02736 0.02742 -3.11102 D17 1.12240 0.00063 0.00000 0.02985 0.02989 1.15229 D18 1.12318 0.00070 0.00000 0.02986 0.02992 1.15309 D19 -1.02827 0.00021 0.00000 0.03478 0.03482 -0.99345 D20 -3.05062 0.00023 0.00000 0.03728 0.03729 -3.01333 D21 -3.13626 0.00066 0.00000 0.02789 0.02791 -3.10834 D22 0.99548 0.00017 0.00000 0.03282 0.03282 1.02830 D23 -1.02687 0.00020 0.00000 0.03531 0.03529 -0.99158 D24 0.98019 -0.00052 0.00000 -0.01671 -0.01651 0.96368 D25 -1.12069 -0.00058 0.00000 -0.03047 -0.03040 -1.15109 D26 3.13127 -0.00020 0.00000 -0.01793 -0.01784 3.11342 D27 1.03039 -0.00026 0.00000 -0.03169 -0.03173 0.99866 D28 -1.12538 -0.00053 0.00000 -0.02369 -0.02368 -1.14906 D29 3.05693 -0.00058 0.00000 -0.03746 -0.03756 3.01936 D30 1.59431 -0.00044 0.00000 -0.00512 -0.00506 1.58925 D31 -2.89783 0.00014 0.00000 0.02291 0.02293 -2.87490 D32 -0.33615 0.00074 0.00000 0.01457 0.01457 -0.32158 D33 -1.21874 0.00008 0.00000 0.01047 0.01055 -1.20819 D34 0.57230 0.00065 0.00000 0.03851 0.03854 0.61084 D35 3.13398 0.00125 0.00000 0.03017 0.03018 -3.11902 D36 -1.58601 -0.00009 0.00000 -0.00480 -0.00476 -1.59077 D37 0.31826 0.00009 0.00000 -0.00263 -0.00262 0.31564 D38 2.89357 -0.00026 0.00000 -0.01713 -0.01708 2.87649 D39 1.22728 -0.00063 0.00000 -0.02099 -0.02097 1.20631 D40 3.13156 -0.00044 0.00000 -0.01882 -0.01884 3.11272 D41 -0.57632 -0.00080 0.00000 -0.03331 -0.03330 -0.60961 Item Value Threshold Converged? Maximum Force 0.001816 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.056817 0.001800 NO RMS Displacement 0.015725 0.001200 NO Predicted change in Energy=-3.588990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951203 0.978523 -0.465056 2 1 0 1.131214 1.157615 -1.510262 3 6 0 1.563740 -0.114651 0.131584 4 1 0 1.599994 -0.167650 1.203644 5 6 0 -0.170874 1.556720 0.120361 6 1 0 -0.641283 2.392197 -0.367669 7 1 0 2.408327 -0.568994 -0.355967 8 1 0 -0.223273 1.599841 1.192582 9 6 0 -0.947137 -0.974868 0.463204 10 1 0 -1.125721 -1.151338 1.509404 11 6 0 -1.565979 0.117787 -0.132463 12 1 0 -1.603886 0.168757 -1.205111 13 6 0 0.162490 -1.563579 -0.121245 14 1 0 0.639428 -2.391456 0.373631 15 1 0 -2.413975 0.568171 0.355106 16 1 0 0.223950 -1.606316 -1.192834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075608 0.000000 3 C 1.387879 2.121649 0.000000 4 H 2.125841 3.056365 1.073982 0.000000 5 C 1.391432 2.124535 2.408836 2.698690 0.000000 6 H 2.131659 2.443657 3.375747 3.747688 1.075863 7 H 2.128360 2.438153 1.075854 1.801907 3.376067 8 H 2.124428 3.055415 2.694181 2.539380 1.074366 9 C 2.877689 3.572337 2.674780 2.772676 2.670030 10 H 3.570491 4.420791 3.194731 2.913873 3.189788 11 C 2.680986 3.202252 3.149426 3.448194 2.020090 12 H 2.780626 2.924334 3.449772 4.022452 2.395170 13 C 2.683757 3.205103 2.031457 2.402160 3.147343 14 H 3.486740 4.048062 2.469166 2.560650 4.038419 15 H 3.487905 4.049124 4.042081 4.168141 2.462486 16 H 2.782076 2.926295 2.402953 3.115504 3.447486 6 7 8 9 10 6 H 0.000000 7 H 4.250754 0.000000 8 H 1.799151 3.745286 0.000000 9 C 3.481526 3.477775 2.772200 0.000000 10 H 4.039148 4.038345 2.912691 1.075903 0.000000 11 C 2.466439 4.039397 2.398976 1.389848 2.121375 12 H 2.563513 4.166915 3.114968 2.126611 3.056122 13 C 4.044124 2.467404 3.447054 1.385436 2.118595 14 H 5.007303 2.642478 4.164779 2.128835 2.437955 15 H 2.644223 5.005334 2.562203 2.131728 2.438998 16 H 4.173443 2.558884 4.021151 2.124296 3.054620 11 12 13 14 15 11 C 0.000000 12 H 1.074528 0.000000 13 C 2.411373 2.701081 0.000000 14 H 3.378795 3.752277 1.075990 0.000000 15 H 1.076878 1.802791 3.377786 4.252412 0.000000 16 H 2.701992 2.547944 1.074200 1.800799 3.752753 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 1.414362 -0.002600 0.282103 2 1 0 1.802754 -0.003502 1.285141 3 6 0 0.984212 1.201683 -0.257233 4 1 0 0.831491 1.269698 -1.318122 5 6 0 0.971728 -1.207120 -0.255751 6 1 0 1.303098 -2.129290 0.188408 7 1 0 1.309934 2.121452 0.195970 8 1 0 0.825867 -1.269675 -1.318329 9 6 0 -1.407493 0.004359 -0.281974 10 1 0 -1.793165 0.004459 -1.286376 11 6 0 -0.982201 -1.204074 0.257002 12 1 0 -0.831987 -1.271861 1.318816 13 6 0 -0.981065 1.207299 0.257035 14 1 0 -1.303417 2.128878 -0.195221 15 1 0 -1.313095 -2.123523 -0.195535 16 1 0 -0.828743 1.276081 1.318153 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5948482 4.0236100 2.4713231 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7105872168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\SHUANG.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999692 0.000302 -0.000327 -0.024833 Ang= 2.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619282149 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0017 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 -0.000529568 -0.001210695 0.000801238 2 1 0.000108286 0.000105861 -0.000035896 3 6 0.001667615 0.001727606 -0.001244952 4 1 -0.000352369 -0.000493326 0.000041083 5 6 -0.000357628 0.000057682 0.000035265 6 1 -0.000654945 -0.000398064 -0.000503607 7 1 -0.000076555 -0.000473929 0.000022647 8 1 -0.000549458 -0.000205857 0.000107736 9 6 -0.001720149 -0.001433639 0.000885567 10 1 -0.000035827 -0.000061237 -0.000034362 11 6 0.001387042 0.002792722 0.000039771 12 1 -0.000269963 -0.000034324 0.000153524 13 6 -0.000018439 -0.001205018 -0.000467733 14 1 0.000283040 0.000487263 0.000375400 15 1 0.000770206 -0.000094615 -0.000189570 16 1 0.000348711 0.000439571 0.000013887 ------------------------------------------------------------------- Cartesian Forces: Max 0.002792722 RMS 0.000795395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001206418 RMS 0.000367821 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07384 0.00876 0.01236 0.01334 0.01540 Eigenvalues --- 0.01735 0.02531 0.02887 0.03512 0.03686 Eigenvalues --- 0.03729 0.04181 0.04773 0.05168 0.05950 Eigenvalues --- 0.06150 0.06804 0.06818 0.07204 0.07512 Eigenvalues --- 0.08025 0.09806 0.11293 0.12598 0.12909 Eigenvalues --- 0.13581 0.15949 0.18158 0.31167 0.37017 Eigenvalues --- 0.40332 0.40405 0.40571 0.40677 0.40794 Eigenvalues --- 0.40805 0.40824 0.40888 0.41030 0.42584 Eigenvalues --- 0.45196 0.50353 Eigenvectors required to have negative eigenvalues: R6 R9 D35 D32 R10 1 0.50521 -0.49611 -0.27280 -0.22905 -0.18219 R12 R3 R2 R13 D5 1 0.16602 0.16259 -0.16143 -0.15947 -0.14693 RFO step: Lambda0=2.790985899D-05 Lambda=-2.21056915D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01127189 RMS(Int)= 0.00013312 Iteration 2 RMS(Cart)= 0.00015450 RMS(Int)= 0.00005306 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03261 0.00007 0.00000 0.00109 0.00109 2.03369 R2 2.62271 -0.00038 0.00000 0.00185 0.00182 2.62454 R3 2.62942 0.00041 0.00000 -0.00489 -0.00493 2.62450 R4 2.02953 0.00005 0.00000 0.00031 0.00031 2.02984 R5 2.03307 0.00013 0.00000 0.00073 0.00073 2.03380 R6 3.83890 0.00055 0.00000 -0.03564 -0.03566 3.80323 R7 2.03309 0.00021 0.00000 0.00109 0.00109 2.03418 R8 2.03026 0.00013 0.00000 0.00048 0.00048 2.03073 R9 3.81742 -0.00109 0.00000 -0.01899 -0.01895 3.79847 R10 4.65342 -0.00075 0.00000 -0.03109 -0.03111 4.62231 R11 2.03316 -0.00002 0.00000 -0.00063 -0.00063 2.03253 R12 2.62643 0.00104 0.00000 0.00175 0.00177 2.62821 R13 2.61810 0.00121 0.00000 0.01194 0.01198 2.63008 R14 2.03056 -0.00015 0.00000 -0.00049 -0.00049 2.03007 R15 2.03501 -0.00034 0.00000 -0.00077 -0.00076 2.03424 R16 2.03333 -0.00008 0.00000 0.00014 0.00014 2.03347 R17 2.02994 -0.00001 0.00000 -0.00039 -0.00039 2.02956 A1 2.06579 -0.00040 0.00000 -0.00520 -0.00512 2.06067 A2 2.06532 -0.00041 0.00000 -0.00296 -0.00289 2.06243 A3 2.09711 0.00085 0.00000 0.01106 0.01087 2.10797 A4 2.07475 0.00014 0.00000 0.00684 0.00681 2.08156 A5 2.07635 0.00035 0.00000 -0.00151 -0.00148 2.07487 A6 1.77609 -0.00042 0.00000 -0.00144 -0.00144 1.77465 A7 1.98780 -0.00007 0.00000 -0.00373 -0.00372 1.98408 A8 1.68336 -0.00035 0.00000 -0.00760 -0.00758 1.67577 A9 1.75574 0.00001 0.00000 0.00609 0.00609 1.76183 A10 2.07652 0.00006 0.00000 0.00043 0.00041 2.07693 A11 2.06678 0.00023 0.00000 0.01181 0.01171 2.07849 A12 1.78061 0.00001 0.00000 -0.00352 -0.00349 1.77711 A13 2.22417 -0.00002 0.00000 0.00013 0.00017 2.22433 A14 1.98255 0.00008 0.00000 -0.00133 -0.00142 1.98113 A15 1.76646 -0.00046 0.00000 -0.00929 -0.00934 1.75712 A16 1.52749 -0.00033 0.00000 -0.00702 -0.00701 1.52048 A17 1.69090 -0.00020 0.00000 -0.00599 -0.00594 1.68496 A18 1.44703 -0.00028 0.00000 -0.01316 -0.01314 1.43388 A19 2.06212 0.00035 0.00000 0.00405 0.00397 2.06609 A20 2.06400 0.00039 0.00000 0.00185 0.00181 2.06581 A21 2.10585 -0.00085 0.00000 -0.01311 -0.01327 2.09258 A22 1.77099 0.00051 0.00000 0.01725 0.01734 1.78833 A23 1.68657 -0.00020 0.00000 0.00604 0.00601 1.69258 A24 2.07240 -0.00008 0.00000 -0.00078 -0.00099 2.07141 A25 2.07759 -0.00035 0.00000 -0.00519 -0.00517 2.07242 A26 1.98707 0.00010 0.00000 -0.00277 -0.00276 1.98430 A27 1.76897 0.00044 0.00000 0.02091 0.02102 1.78998 A28 1.75767 -0.00025 0.00000 -0.00195 -0.00196 1.75571 A29 1.68410 -0.00071 0.00000 -0.00848 -0.00853 1.67558 A30 2.08052 -0.00004 0.00000 -0.00712 -0.00715 2.07337 A31 2.07551 0.00008 0.00000 0.00066 0.00062 2.07613 A32 1.98541 0.00022 0.00000 0.00017 0.00014 1.98555 D1 2.87414 0.00038 0.00000 -0.00565 -0.00564 2.86850 D2 0.31720 -0.00037 0.00000 -0.00738 -0.00738 0.30982 D3 -1.58986 -0.00025 0.00000 -0.01320 -0.01322 -1.60308 D4 -0.62321 0.00040 0.00000 0.00274 0.00276 -0.62046 D5 3.10303 -0.00034 0.00000 0.00101 0.00102 3.10405 D6 1.19598 -0.00023 0.00000 -0.00481 -0.00483 1.19115 D7 -0.33646 0.00045 0.00000 0.02675 0.02675 -0.30971 D8 -2.86832 -0.00023 0.00000 0.00820 0.00816 -2.86017 D9 1.58673 -0.00008 0.00000 0.01323 0.01321 1.59993 D10 1.60432 -0.00001 0.00000 0.01648 0.01653 1.62084 D11 -3.12239 0.00042 0.00000 0.01881 0.01879 -3.10360 D12 0.62893 -0.00025 0.00000 0.00026 0.00020 0.62913 D13 -1.19920 -0.00010 0.00000 0.00529 0.00525 -1.19395 D14 -1.18161 -0.00003 0.00000 0.00854 0.00857 -1.17304 D15 -0.96447 0.00016 0.00000 0.00738 0.00746 -0.95701 D16 -3.11102 0.00013 0.00000 0.00834 0.00835 -3.10267 D17 1.15229 0.00014 0.00000 0.01083 0.01085 1.16314 D18 1.15309 0.00009 0.00000 0.01185 0.01191 1.16500 D19 -0.99345 0.00006 0.00000 0.01280 0.01280 -0.98066 D20 -3.01333 0.00007 0.00000 0.01529 0.01529 -2.99804 D21 -3.10834 -0.00007 0.00000 0.00729 0.00734 -3.10101 D22 1.02830 -0.00010 0.00000 0.00824 0.00822 1.03652 D23 -0.99158 -0.00009 0.00000 0.01073 0.01072 -0.98086 D24 0.96368 -0.00004 0.00000 -0.00335 -0.00341 0.96027 D25 -1.15109 -0.00002 0.00000 -0.00884 -0.00895 -1.16004 D26 3.11342 -0.00014 0.00000 -0.00777 -0.00777 3.10565 D27 0.99866 -0.00013 0.00000 -0.01326 -0.01332 0.98534 D28 -1.14906 -0.00022 0.00000 -0.01296 -0.01295 -1.16201 D29 3.01936 -0.00020 0.00000 -0.01845 -0.01850 3.00087 D30 1.58925 0.00010 0.00000 0.00433 0.00428 1.59353 D31 -2.87490 0.00014 0.00000 0.02190 0.02190 -2.85299 D32 -0.32158 -0.00042 0.00000 0.00506 0.00505 -0.31653 D33 -1.20819 0.00040 0.00000 0.02727 0.02718 -1.18101 D34 0.61084 0.00044 0.00000 0.04484 0.04481 0.65565 D35 -3.11902 -0.00012 0.00000 0.02800 0.02795 -3.09107 D36 -1.59077 -0.00024 0.00000 -0.00345 -0.00345 -1.59422 D37 0.31564 -0.00027 0.00000 0.00512 0.00509 0.32072 D38 2.87649 0.00031 0.00000 -0.00652 -0.00656 2.86993 D39 1.20631 -0.00054 0.00000 -0.02599 -0.02593 1.18038 D40 3.11272 -0.00057 0.00000 -0.01742 -0.01740 3.09532 D41 -0.60961 0.00001 0.00000 -0.02906 -0.02905 -0.63866 Item Value Threshold Converged? Maximum Force 0.001206 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.038005 0.001800 NO RMS Displacement 0.011256 0.001200 NO Predicted change in Energy=-9.823228D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.947093 0.974153 -0.461885 2 1 0 1.132359 1.158652 -1.505822 3 6 0 1.563536 -0.122012 0.127443 4 1 0 1.605448 -0.187761 1.198757 5 6 0 -0.171724 1.557439 0.118510 6 1 0 -0.647906 2.383595 -0.380932 7 1 0 2.407390 -0.571657 -0.366549 8 1 0 -0.237883 1.608439 1.189877 9 6 0 -0.957112 -0.981177 0.464806 10 1 0 -1.142756 -1.165488 1.508078 11 6 0 -1.558571 0.123573 -0.128544 12 1 0 -1.605852 0.171092 -1.200719 13 6 0 0.170126 -1.553441 -0.117335 14 1 0 0.646735 -2.380504 0.379380 15 1 0 -2.400801 0.580279 0.362237 16 1 0 0.238133 -1.594421 -1.188393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076182 0.000000 3 C 1.388844 2.119804 0.000000 4 H 2.131011 3.058005 1.074148 0.000000 5 C 1.388824 2.120877 2.414904 2.714958 0.000000 6 H 2.130048 2.436229 3.380383 3.766285 1.076442 7 H 2.128635 2.432616 1.076243 1.800186 3.379373 8 H 2.129508 3.057232 2.714468 2.573768 1.074619 9 C 2.882372 3.581638 2.684334 2.781171 2.679799 10 H 3.581380 4.434114 3.212321 2.933301 3.207512 11 C 2.667012 3.195214 3.142195 3.445239 2.010063 12 H 2.776385 2.926801 3.448905 4.024762 2.391453 13 C 2.666670 3.195190 2.012585 2.378515 3.138480 14 H 3.471552 4.039238 2.450466 2.529552 4.030549 15 H 3.470261 4.038240 4.032904 4.164095 2.446023 16 H 2.761886 2.912012 2.378257 3.089778 3.436597 6 7 8 9 10 6 H 0.000000 7 H 4.250713 0.000000 8 H 1.799008 3.764671 0.000000 9 C 3.483184 3.489804 2.783726 0.000000 10 H 4.050830 4.058373 2.935084 1.075570 0.000000 11 C 2.449635 4.033465 2.384802 1.390786 2.124408 12 H 2.546543 4.165769 3.106808 2.126631 3.055893 13 C 4.029754 2.455883 3.445688 1.391777 2.125120 14 H 4.995079 2.632156 4.165468 2.130198 2.439775 15 H 2.622383 4.997679 2.533835 2.129061 2.437895 16 H 4.154716 2.535183 4.017595 2.130198 3.059704 11 12 13 14 15 11 C 0.000000 12 H 1.074269 0.000000 13 C 2.408504 2.702190 0.000000 14 H 3.375168 3.752533 1.076065 0.000000 15 H 1.076475 1.800614 3.375266 4.249001 0.000000 16 H 2.702392 2.552933 1.073996 1.800776 3.754696 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 1.409199 -0.033208 0.273436 2 1 0 1.809763 -0.042532 1.272251 3 6 0 1.004384 1.184872 -0.256937 4 1 0 0.843154 1.269039 -1.315575 5 6 0 0.944273 -1.229284 -0.257674 6 1 0 1.248678 -2.155854 0.197884 7 1 0 1.355933 2.093505 0.200335 8 1 0 0.787652 -1.304129 -1.318180 9 6 0 -1.419888 0.032376 -0.274319 10 1 0 -1.820499 0.041298 -1.272458 11 6 0 -0.997976 -1.181345 0.257807 12 1 0 -0.853078 -1.256287 1.319617 13 6 0 -0.941123 1.226488 0.256646 14 1 0 -1.245485 2.153983 -0.196158 15 1 0 -1.343041 -2.093898 -0.197141 16 1 0 -0.776283 1.295487 1.315671 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5946200 4.0451612 2.4751662 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8849739361 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\SHUANG.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.000013 -0.002295 0.010686 Ang= 1.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619228841 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0017 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 0.001865168 0.000707694 -0.000203147 2 1 -0.000286998 -0.000171296 0.000144611 3 6 -0.000246867 0.000046179 0.000825405 4 1 0.000143148 0.001023172 0.000075479 5 6 -0.001580702 0.000080572 0.000681738 6 1 0.000321999 -0.000234340 -0.000207161 7 1 -0.000309600 -0.000183088 -0.000078913 8 1 0.000492872 -0.000372258 -0.000160302 9 6 0.003771392 0.001280447 -0.001849283 10 1 0.000167867 0.000036752 0.000062922 11 6 -0.002297249 -0.000366020 0.000749934 12 1 0.000475461 0.000591901 -0.000047426 13 6 -0.001928093 -0.001767040 0.000757132 14 1 0.000171558 -0.000210846 -0.000221908 15 1 -0.000175403 -0.000113354 -0.000394347 16 1 -0.000584555 -0.000348474 -0.000134733 ------------------------------------------------------------------- Cartesian Forces: Max 0.003771392 RMS 0.000954928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002026393 RMS 0.000491042 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07265 0.00239 0.01230 0.01325 0.01528 Eigenvalues --- 0.01826 0.02862 0.02929 0.03525 0.03705 Eigenvalues --- 0.04064 0.04232 0.04845 0.05285 0.05954 Eigenvalues --- 0.06160 0.06797 0.06969 0.07428 0.07620 Eigenvalues --- 0.08064 0.09794 0.11302 0.12551 0.12939 Eigenvalues --- 0.13518 0.15980 0.18983 0.31223 0.37045 Eigenvalues --- 0.40334 0.40407 0.40572 0.40677 0.40797 Eigenvalues --- 0.40808 0.40826 0.40894 0.41030 0.42601 Eigenvalues --- 0.45234 0.50355 Eigenvectors required to have negative eigenvalues: R9 R6 D35 D32 R10 1 -0.51801 0.48106 -0.25215 -0.22477 -0.20953 R12 R2 R3 R13 D5 1 0.16744 -0.16080 0.16060 -0.15291 -0.14812 RFO step: Lambda0=1.258688033D-05 Lambda=-2.06620789D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00695339 RMS(Int)= 0.00007854 Iteration 2 RMS(Cart)= 0.00008021 RMS(Int)= 0.00003261 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03369 -0.00022 0.00000 -0.00065 -0.00065 2.03304 R2 2.62454 0.00000 0.00000 0.00186 0.00183 2.62637 R3 2.62450 0.00065 0.00000 0.00164 0.00161 2.62611 R4 2.02984 0.00002 0.00000 0.00025 0.00025 2.03009 R5 2.03380 -0.00013 0.00000 -0.00050 -0.00050 2.03330 R6 3.80323 0.00103 0.00000 0.00714 0.00713 3.81037 R7 2.03418 -0.00023 0.00000 -0.00051 -0.00051 2.03367 R8 2.03073 -0.00021 0.00000 -0.00046 -0.00046 2.03027 R9 3.79847 -0.00008 0.00000 0.01287 0.01290 3.81137 R10 4.62231 0.00013 0.00000 0.00760 0.00756 4.62988 R11 2.03253 0.00003 0.00000 0.00085 0.00085 2.03338 R12 2.62821 0.00037 0.00000 -0.00347 -0.00345 2.62476 R13 2.63008 -0.00172 0.00000 -0.00543 -0.00541 2.62467 R14 2.03007 0.00005 0.00000 0.00022 0.00022 2.03029 R15 2.03424 -0.00020 0.00000 -0.00073 -0.00071 2.03353 R16 2.03347 0.00014 0.00000 -0.00001 -0.00001 2.03346 R17 2.02956 0.00011 0.00000 0.00070 0.00070 2.03026 A1 2.06067 0.00061 0.00000 0.00201 0.00203 2.06270 A2 2.06243 0.00028 0.00000 -0.00110 -0.00107 2.06136 A3 2.10797 -0.00096 0.00000 -0.00345 -0.00354 2.10444 A4 2.08156 -0.00062 0.00000 -0.00852 -0.00860 2.07296 A5 2.07487 0.00008 0.00000 0.00002 0.00002 2.07489 A6 1.77465 0.00061 0.00000 0.00628 0.00630 1.78095 A7 1.98408 0.00023 0.00000 0.00132 0.00131 1.98539 A8 1.67577 0.00047 0.00000 0.01045 0.01050 1.68627 A9 1.76183 -0.00056 0.00000 -0.00394 -0.00395 1.75788 A10 2.07693 0.00006 0.00000 -0.00192 -0.00190 2.07503 A11 2.07849 -0.00059 0.00000 -0.00130 -0.00132 2.07718 A12 1.77711 0.00034 0.00000 0.00344 0.00346 1.78058 A13 2.22433 0.00025 0.00000 0.00249 0.00251 2.22684 A14 1.98113 0.00039 0.00000 0.00360 0.00360 1.98472 A15 1.75712 -0.00018 0.00000 -0.00249 -0.00250 1.75462 A16 1.52048 -0.00004 0.00000 0.00198 0.00197 1.52245 A17 1.68496 0.00009 0.00000 -0.00168 -0.00169 1.68327 A18 1.43388 0.00019 0.00000 -0.00397 -0.00397 1.42992 A19 2.06609 -0.00097 0.00000 -0.00680 -0.00684 2.05926 A20 2.06581 -0.00085 0.00000 -0.00465 -0.00467 2.06114 A21 2.09258 0.00203 0.00000 0.01565 0.01562 2.10820 A22 1.78833 -0.00087 0.00000 -0.01128 -0.01120 1.77713 A23 1.69258 0.00013 0.00000 -0.00601 -0.00597 1.68661 A24 2.07141 0.00008 0.00000 0.00876 0.00865 2.08006 A25 2.07242 0.00035 0.00000 0.00119 0.00112 2.07354 A26 1.98430 -0.00010 0.00000 0.00148 0.00142 1.98573 A27 1.78998 -0.00123 0.00000 -0.01285 -0.01274 1.77724 A28 1.75571 0.00038 0.00000 0.00111 0.00107 1.75678 A29 1.67558 0.00090 0.00000 0.01234 0.01230 1.68788 A30 2.07337 0.00039 0.00000 0.00266 0.00264 2.07601 A31 2.07613 -0.00019 0.00000 -0.00182 -0.00181 2.07433 A32 1.98555 -0.00020 0.00000 -0.00074 -0.00076 1.98480 D1 2.86850 -0.00043 0.00000 -0.00749 -0.00745 2.86105 D2 0.30982 0.00006 0.00000 0.00536 0.00536 0.31518 D3 -1.60308 0.00031 0.00000 0.00600 0.00600 -1.59708 D4 -0.62046 -0.00059 0.00000 -0.01586 -0.01583 -0.63629 D5 3.10405 -0.00010 0.00000 -0.00302 -0.00302 3.10103 D6 1.19115 0.00015 0.00000 -0.00238 -0.00238 1.18877 D7 -0.30971 -0.00027 0.00000 -0.00098 -0.00098 -0.31069 D8 -2.86017 -0.00013 0.00000 -0.00286 -0.00285 -2.86302 D9 1.59993 -0.00024 0.00000 -0.00254 -0.00253 1.59741 D10 1.62084 -0.00005 0.00000 0.00228 0.00230 1.62314 D11 -3.10360 -0.00017 0.00000 0.00681 0.00679 -3.09681 D12 0.62913 -0.00003 0.00000 0.00493 0.00492 0.63405 D13 -1.19395 -0.00015 0.00000 0.00525 0.00524 -1.18871 D14 -1.17304 0.00004 0.00000 0.01007 0.01007 -1.16297 D15 -0.95701 0.00022 0.00000 0.00219 0.00222 -0.95479 D16 -3.10267 0.00010 0.00000 0.00358 0.00358 -3.09909 D17 1.16314 -0.00001 0.00000 0.00094 0.00092 1.16405 D18 1.16500 -0.00014 0.00000 -0.00198 -0.00192 1.16308 D19 -0.98066 -0.00026 0.00000 -0.00058 -0.00056 -0.98122 D20 -2.99804 -0.00036 0.00000 -0.00322 -0.00322 -3.00126 D21 -3.10101 0.00011 0.00000 0.00134 0.00138 -3.09963 D22 1.03652 -0.00001 0.00000 0.00274 0.00274 1.03926 D23 -0.98086 -0.00011 0.00000 0.00009 0.00008 -0.98079 D24 0.96027 -0.00048 0.00000 -0.00522 -0.00525 0.95503 D25 -1.16004 -0.00037 0.00000 -0.00936 -0.00940 -1.16944 D26 3.10565 -0.00037 0.00000 -0.00699 -0.00699 3.09866 D27 0.98534 -0.00026 0.00000 -0.01113 -0.01115 0.97419 D28 -1.16201 0.00002 0.00000 -0.00423 -0.00423 -1.16624 D29 3.00087 0.00013 0.00000 -0.00837 -0.00839 2.99248 D30 1.59353 -0.00020 0.00000 -0.00022 -0.00022 1.59331 D31 -2.85299 -0.00055 0.00000 -0.01120 -0.01123 -2.86423 D32 -0.31653 -0.00001 0.00000 0.00936 0.00936 -0.30717 D33 -1.18101 -0.00063 0.00000 -0.01176 -0.01179 -1.19280 D34 0.65565 -0.00099 0.00000 -0.02275 -0.02280 0.63285 D35 -3.09107 -0.00044 0.00000 -0.00219 -0.00221 -3.09328 D36 -1.59422 -0.00011 0.00000 0.00121 0.00120 -1.59302 D37 0.32072 -0.00030 0.00000 -0.00481 -0.00481 0.31591 D38 2.86993 -0.00036 0.00000 -0.00489 -0.00492 2.86500 D39 1.18038 0.00030 0.00000 0.01230 0.01234 1.19272 D40 3.09532 0.00011 0.00000 0.00629 0.00632 3.10165 D41 -0.63866 0.00005 0.00000 0.00621 0.00621 -0.63245 Item Value Threshold Converged? Maximum Force 0.002026 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.031296 0.001800 NO RMS Displacement 0.006969 0.001200 NO Predicted change in Energy=-9.731819D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950646 0.977770 -0.459954 2 1 0 1.135473 1.163134 -1.503462 3 6 0 1.561584 -0.122609 0.129542 4 1 0 1.604929 -0.177330 1.201549 5 6 0 -0.171371 1.557998 0.119371 6 1 0 -0.647595 2.382747 -0.381776 7 1 0 2.405844 -0.573590 -0.361953 8 1 0 -0.238829 1.606077 1.190546 9 6 0 -0.949466 -0.976674 0.458370 10 1 0 -1.131664 -1.156644 1.503469 11 6 0 -1.564034 0.120738 -0.130871 12 1 0 -1.613244 0.180771 -1.202447 13 6 0 0.170115 -1.560336 -0.120392 14 1 0 0.644814 -2.385910 0.380606 15 1 0 -2.401997 0.575601 0.368036 16 1 0 0.233011 -1.610982 -1.191722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075839 0.000000 3 C 1.389814 2.121652 0.000000 4 H 2.126719 3.055211 1.074277 0.000000 5 C 1.389678 2.120695 2.414058 2.708821 0.000000 6 H 2.129424 2.434126 3.379161 3.759624 1.076173 7 H 2.129301 2.435794 1.075977 1.800840 3.378961 8 H 2.129265 3.056564 2.712115 2.565171 1.074373 9 C 2.876386 3.574148 2.672625 2.777805 2.672997 10 H 3.570261 4.422998 3.195385 2.922183 3.194866 11 C 2.677016 3.202801 3.145873 3.450582 2.016890 12 H 2.785684 2.934466 3.456264 4.032874 2.392270 13 C 2.677034 3.203449 2.016361 2.391428 3.146126 14 H 3.480577 4.047983 2.454797 2.544326 4.035940 15 H 3.476711 4.044922 4.031668 4.161383 2.450026 16 H 2.784263 2.933826 2.392926 3.108900 3.453248 6 7 8 9 10 6 H 0.000000 7 H 4.250154 0.000000 8 H 1.800695 3.762379 0.000000 9 C 3.476015 3.477573 2.776993 0.000000 10 H 4.039277 4.041499 2.920223 1.076019 0.000000 11 C 2.453466 4.036759 2.389256 1.388961 2.118895 12 H 2.540605 4.174752 3.105950 2.130397 3.056563 13 C 4.035452 2.455709 3.451371 1.388916 2.120028 14 H 4.999163 2.633842 4.168067 2.129254 2.434705 15 H 2.627911 4.996885 2.533318 2.127808 2.429738 16 H 4.169094 2.546744 4.030793 2.126828 3.054965 11 12 13 14 15 11 C 0.000000 12 H 1.074383 0.000000 13 C 2.415242 2.717106 0.000000 14 H 3.379927 3.767324 1.076062 0.000000 15 H 1.076100 1.801233 3.378838 4.248972 0.000000 16 H 2.711758 2.572771 1.074369 1.800641 3.762613 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 1.413009 0.002976 0.275570 2 1 0 1.810079 0.003110 1.275452 3 6 0 0.971951 1.209120 -0.255719 4 1 0 0.821436 1.282475 -1.316868 5 6 0 0.977094 -1.204932 -0.255599 6 1 0 1.302875 -2.122360 0.203031 7 1 0 1.297032 2.127789 0.200458 8 1 0 0.823612 -1.282696 -1.316105 9 6 0 -1.410135 -0.002575 -0.275263 10 1 0 -1.801759 -0.004558 -1.277482 11 6 0 -0.973726 -1.209269 0.256385 12 1 0 -0.823522 -1.290529 1.317109 13 6 0 -0.978420 1.205969 0.255898 14 1 0 -1.305820 2.122872 -0.202367 15 1 0 -1.292678 -2.126075 -0.208077 16 1 0 -0.829890 1.282233 1.317214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5858176 4.0427610 2.4720268 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7938353342 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\SHUANG.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.000031 0.001369 -0.012873 Ang= 1.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619300969 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0017 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 -0.000488622 0.000060522 -0.000252241 2 1 -0.000099225 -0.000188590 -0.000080598 3 6 0.000271515 0.000505435 0.000168974 4 1 -0.000211801 -0.000312276 0.000057941 5 6 0.000579200 0.000470171 -0.000155158 6 1 0.000103314 0.000045114 0.000079907 7 1 0.000035522 -0.000121141 -0.000006121 8 1 0.000118800 -0.000279264 -0.000059903 9 6 -0.000852141 -0.000234343 0.000922825 10 1 0.000148013 0.000032369 0.000009927 11 6 -0.000205611 0.000108629 0.000120098 12 1 0.000424721 -0.000168907 0.000092649 13 6 0.000214186 -0.000083693 -0.000693611 14 1 -0.000010543 0.000057816 0.000066781 15 1 -0.000243708 -0.000194132 -0.000245394 16 1 0.000216379 0.000302292 -0.000026077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922825 RMS 0.000301129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000619213 RMS 0.000167617 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07238 0.01000 0.01238 0.01351 0.01566 Eigenvalues --- 0.01804 0.02784 0.02871 0.03527 0.03726 Eigenvalues --- 0.04006 0.04187 0.04929 0.05411 0.05966 Eigenvalues --- 0.06177 0.06803 0.06957 0.07464 0.07645 Eigenvalues --- 0.08875 0.09848 0.11368 0.12587 0.12915 Eigenvalues --- 0.13555 0.16108 0.20063 0.31404 0.37048 Eigenvalues --- 0.40342 0.40410 0.40579 0.40681 0.40801 Eigenvalues --- 0.40816 0.40833 0.40897 0.41033 0.42690 Eigenvalues --- 0.45251 0.50357 Eigenvectors required to have negative eigenvalues: R9 R6 D35 D32 R10 1 -0.51408 0.48381 -0.25700 -0.23112 -0.20031 R12 R2 R3 R13 D2 1 0.16823 -0.16216 0.15962 -0.15083 -0.14735 RFO step: Lambda0=7.154963307D-07 Lambda=-4.14221127D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00426528 RMS(Int)= 0.00001527 Iteration 2 RMS(Cart)= 0.00001482 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00003 0.00000 -0.00002 -0.00002 2.03302 R2 2.62637 0.00002 0.00000 -0.00102 -0.00102 2.62535 R3 2.62611 -0.00038 0.00000 -0.00068 -0.00069 2.62542 R4 2.03009 0.00007 0.00000 -0.00009 -0.00009 2.03000 R5 2.03330 0.00008 0.00000 0.00001 0.00001 2.03331 R6 3.81037 -0.00012 0.00000 0.00755 0.00755 3.81792 R7 2.03367 -0.00005 0.00000 -0.00020 -0.00020 2.03347 R8 2.03027 -0.00008 0.00000 -0.00009 -0.00009 2.03018 R9 3.81137 0.00020 0.00000 0.00637 0.00637 3.81774 R10 4.62988 0.00024 0.00000 0.01265 0.01264 4.64252 R11 2.03338 -0.00002 0.00000 -0.00036 -0.00036 2.03303 R12 2.62476 -0.00001 0.00000 0.00061 0.00061 2.62537 R13 2.62467 0.00055 0.00000 0.00070 0.00070 2.62537 R14 2.03029 -0.00012 0.00000 -0.00023 -0.00023 2.03006 R15 2.03353 -0.00012 0.00000 0.00009 0.00009 2.03363 R16 2.03346 -0.00002 0.00000 -0.00014 -0.00014 2.03332 R17 2.03026 0.00002 0.00000 -0.00025 -0.00025 2.03001 A1 2.06270 -0.00015 0.00000 0.00037 0.00038 2.06308 A2 2.06136 -0.00001 0.00000 0.00133 0.00133 2.06269 A3 2.10444 0.00017 0.00000 -0.00144 -0.00146 2.10298 A4 2.07296 0.00026 0.00000 0.00153 0.00151 2.07447 A5 2.07489 -0.00006 0.00000 0.00243 0.00242 2.07731 A6 1.78095 -0.00012 0.00000 -0.00357 -0.00358 1.77737 A7 1.98539 -0.00002 0.00000 0.00084 0.00083 1.98621 A8 1.68627 -0.00015 0.00000 -0.00279 -0.00279 1.68348 A9 1.75788 -0.00004 0.00000 -0.00208 -0.00207 1.75581 A10 2.07503 -0.00008 0.00000 0.00226 0.00226 2.07729 A11 2.07718 0.00001 0.00000 -0.00228 -0.00227 2.07490 A12 1.78058 -0.00004 0.00000 -0.00256 -0.00256 1.77802 A13 2.22684 -0.00009 0.00000 -0.00398 -0.00400 2.22284 A14 1.98472 0.00009 0.00000 0.00070 0.00070 1.98542 A15 1.75462 0.00014 0.00000 0.00109 0.00109 1.75571 A16 1.52245 0.00005 0.00000 -0.00210 -0.00208 1.52037 A17 1.68327 -0.00011 0.00000 0.00031 0.00030 1.68358 A18 1.42992 0.00007 0.00000 0.00545 0.00546 1.43537 A19 2.05926 0.00038 0.00000 0.00344 0.00344 2.06270 A20 2.06114 0.00020 0.00000 0.00216 0.00216 2.06330 A21 2.10820 -0.00062 0.00000 -0.00534 -0.00535 2.10285 A22 1.77713 0.00026 0.00000 0.00011 0.00010 1.77723 A23 1.68661 -0.00029 0.00000 -0.00223 -0.00223 1.68438 A24 2.08006 -0.00013 0.00000 -0.00440 -0.00440 2.07566 A25 2.07354 0.00013 0.00000 0.00259 0.00260 2.07614 A26 1.98573 -0.00004 0.00000 0.00062 0.00061 1.98634 A27 1.77724 0.00022 0.00000 0.00034 0.00034 1.77758 A28 1.75678 -0.00007 0.00000 -0.00136 -0.00136 1.75541 A29 1.68788 -0.00031 0.00000 -0.00479 -0.00479 1.68309 A30 2.07601 -0.00018 0.00000 0.00155 0.00155 2.07756 A31 2.07433 0.00017 0.00000 0.00029 0.00028 2.07461 A32 1.98480 0.00009 0.00000 0.00135 0.00134 1.98614 D1 2.86105 0.00023 0.00000 0.00987 0.00988 2.87093 D2 0.31518 -0.00008 0.00000 0.00100 0.00099 0.31617 D3 -1.59708 0.00007 0.00000 0.00487 0.00487 -1.59221 D4 -0.63629 0.00025 0.00000 0.01096 0.01097 -0.62532 D5 3.10103 -0.00006 0.00000 0.00209 0.00208 3.10311 D6 1.18877 0.00009 0.00000 0.00596 0.00595 1.19472 D7 -0.31069 -0.00003 0.00000 -0.00575 -0.00575 -0.31644 D8 -2.86302 -0.00008 0.00000 -0.00722 -0.00723 -2.87024 D9 1.59741 0.00008 0.00000 -0.00516 -0.00517 1.59224 D10 1.62314 -0.00012 0.00000 -0.01016 -0.01015 1.61299 D11 -3.09681 -0.00002 0.00000 -0.00665 -0.00665 -3.10345 D12 0.63405 -0.00007 0.00000 -0.00812 -0.00812 0.62593 D13 -1.18871 0.00008 0.00000 -0.00606 -0.00607 -1.19478 D14 -1.16297 -0.00011 0.00000 -0.01106 -0.01105 -1.17402 D15 -0.95479 -0.00027 0.00000 -0.00528 -0.00528 -0.96007 D16 -3.09909 -0.00014 0.00000 -0.00657 -0.00657 -3.10566 D17 1.16405 -0.00013 0.00000 -0.00640 -0.00640 1.15765 D18 1.16308 -0.00009 0.00000 -0.00550 -0.00550 1.15758 D19 -0.98122 0.00005 0.00000 -0.00680 -0.00679 -0.98801 D20 -3.00126 0.00006 0.00000 -0.00663 -0.00663 -3.00789 D21 -3.09963 -0.00016 0.00000 -0.00583 -0.00583 -3.10546 D22 1.03926 -0.00002 0.00000 -0.00712 -0.00712 1.03213 D23 -0.98079 -0.00001 0.00000 -0.00696 -0.00696 -0.98774 D24 0.95503 0.00008 0.00000 0.00452 0.00452 0.95955 D25 -1.16944 0.00024 0.00000 0.00984 0.00985 -1.15959 D26 3.09866 0.00003 0.00000 0.00646 0.00646 3.10511 D27 0.97419 0.00019 0.00000 0.01178 0.01178 0.98598 D28 -1.16624 0.00012 0.00000 0.00749 0.00749 -1.15875 D29 2.99248 0.00028 0.00000 0.01282 0.01282 3.00530 D30 1.59331 0.00014 0.00000 -0.00116 -0.00116 1.59215 D31 -2.86423 -0.00009 0.00000 -0.00536 -0.00536 -2.86959 D32 -0.30717 -0.00018 0.00000 -0.00734 -0.00734 -0.31451 D33 -1.19280 0.00022 0.00000 -0.00246 -0.00245 -1.19525 D34 0.63285 -0.00001 0.00000 -0.00666 -0.00665 0.62620 D35 -3.09328 -0.00010 0.00000 -0.00864 -0.00864 -3.10192 D36 -1.59302 0.00001 0.00000 0.00146 0.00146 -1.59156 D37 0.31591 0.00000 0.00000 0.00067 0.00067 0.31659 D38 2.86500 0.00018 0.00000 0.00688 0.00688 2.87188 D39 1.19272 -0.00003 0.00000 0.00301 0.00301 1.19573 D40 3.10165 -0.00004 0.00000 0.00222 0.00222 3.10387 D41 -0.63245 0.00014 0.00000 0.00843 0.00843 -0.62402 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.015164 0.001800 NO RMS Displacement 0.004269 0.001200 NO Predicted change in Energy=-2.040439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.949884 0.977224 -0.462356 2 1 0 1.130991 1.157965 -1.507314 3 6 0 1.562793 -0.119754 0.130154 4 1 0 1.602313 -0.175248 1.202222 5 6 0 -0.169233 1.559243 0.119905 6 1 0 -0.646341 2.385582 -0.377536 7 1 0 2.406309 -0.574052 -0.359569 8 1 0 -0.232627 1.604094 1.191418 9 6 0 -0.950951 -0.977264 0.462274 10 1 0 -1.131967 -1.157462 1.507345 11 6 0 -1.564205 0.119487 -0.130320 12 1 0 -1.605768 0.175220 -1.202327 13 6 0 0.167727 -1.559462 -0.120586 14 1 0 0.645150 -2.385814 0.376366 15 1 0 -2.406729 0.573959 0.361316 16 1 0 0.230870 -1.602957 -1.192081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075828 0.000000 3 C 1.389275 2.121396 0.000000 4 H 2.127128 3.056336 1.074231 0.000000 5 C 1.389315 2.121191 2.412270 2.705225 0.000000 6 H 2.130399 2.437694 3.378569 3.756318 1.076065 7 H 2.130304 2.437958 1.075980 1.801290 3.378499 8 H 2.127502 3.056410 2.705821 2.556008 1.074323 9 C 2.878912 3.573928 2.676665 2.776673 2.676222 10 H 3.573612 4.423839 3.199254 2.921323 3.198801 11 C 2.677052 3.199787 3.146936 3.448097 2.020262 12 H 2.778871 2.923808 3.449970 4.024484 2.393209 13 C 2.676444 3.199266 2.020357 2.392469 3.146061 14 H 3.479416 4.042606 2.457177 2.546527 4.036392 15 H 3.479642 4.043304 4.036308 4.164235 2.456715 16 H 2.776115 2.921007 2.392116 3.106751 3.446868 6 7 8 9 10 6 H 0.000000 7 H 4.251873 0.000000 8 H 1.800972 3.756842 0.000000 9 C 3.479482 3.479827 2.776877 0.000000 10 H 4.042495 4.042911 2.921440 1.075831 0.000000 11 C 2.457392 4.037145 2.392519 1.389284 2.121173 12 H 2.546856 4.167543 3.107605 2.127886 3.056607 13 C 4.036348 2.457518 3.448148 1.389288 2.121548 14 H 5.000253 2.631684 4.165833 2.130477 2.438463 15 H 2.631890 5.000294 2.544988 2.129736 2.436436 16 H 4.164304 2.546421 4.022571 2.127224 3.056581 11 12 13 14 15 11 C 0.000000 12 H 1.074259 0.000000 13 C 2.412168 2.706395 0.000000 14 H 3.378537 3.757366 1.075989 0.000000 15 H 1.076149 1.801530 3.378097 4.251406 0.000000 16 H 2.704893 2.556415 1.074235 1.801255 3.756186 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 1.412480 -0.005969 0.277774 2 1 0 1.804330 -0.007784 1.279701 3 6 0 0.982330 1.202011 -0.256865 4 1 0 0.828603 1.274095 -1.317593 5 6 0 0.971454 -1.210235 -0.256489 6 1 0 1.291554 -2.131448 0.198284 7 1 0 1.310418 2.120383 0.197760 8 1 0 0.817486 -1.281889 -1.317305 9 6 0 -1.412256 0.006164 -0.277972 10 1 0 -1.803673 0.007664 -1.280071 11 6 0 -0.982495 -1.201905 0.256803 12 1 0 -0.830024 -1.275616 1.317630 13 6 0 -0.971583 1.210239 0.256942 14 1 0 -1.291409 2.131683 -0.197373 15 1 0 -1.310025 -2.119681 -0.199823 16 1 0 -0.816832 1.280765 1.317630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907164 4.0339642 2.4718779 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7610130905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\SHUANG.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000008 0.000056 0.003195 Ang= -0.37 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619321892 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0017 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 -0.000032438 -0.000000898 -0.000001917 2 1 0.000021108 -0.000013885 -0.000013312 3 6 0.000019698 0.000078445 0.000027204 4 1 -0.000024458 -0.000026486 0.000015147 5 6 -0.000061510 0.000162338 0.000051292 6 1 0.000023440 -0.000072469 -0.000066731 7 1 -0.000022834 -0.000017862 -0.000048267 8 1 0.000019204 -0.000098786 -0.000037480 9 6 0.000054876 -0.000086480 -0.000164174 10 1 0.000032818 -0.000020736 0.000001155 11 6 -0.000146498 0.000153227 0.000249211 12 1 0.000107506 -0.000008971 0.000022850 13 6 -0.000012679 -0.000053791 0.000017111 14 1 -0.000006290 0.000024530 0.000056361 15 1 0.000047698 -0.000021210 -0.000097147 16 1 -0.000019640 0.000003034 -0.000011304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249211 RMS 0.000071649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075808 RMS 0.000030767 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07089 0.01068 0.01257 0.01342 0.01547 Eigenvalues --- 0.01805 0.02806 0.02900 0.03515 0.03732 Eigenvalues --- 0.03898 0.04065 0.04926 0.05379 0.05980 Eigenvalues --- 0.06175 0.06795 0.06936 0.07413 0.07648 Eigenvalues --- 0.08789 0.09839 0.11375 0.12579 0.12917 Eigenvalues --- 0.13555 0.16111 0.20097 0.31397 0.37038 Eigenvalues --- 0.40341 0.40410 0.40577 0.40680 0.40801 Eigenvalues --- 0.40816 0.40833 0.40895 0.41032 0.42688 Eigenvalues --- 0.45249 0.50348 Eigenvectors required to have negative eigenvalues: R9 R6 D35 D32 R10 1 -0.50762 0.49445 -0.25235 -0.22071 -0.20900 R12 R2 R3 R13 D2 1 0.16674 -0.16323 0.15971 -0.15047 -0.14554 RFO step: Lambda0=2.922371075D-08 Lambda=-1.00866154D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039610 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00001 0.00000 0.00004 0.00004 2.03306 R2 2.62535 0.00000 0.00000 0.00003 0.00003 2.62538 R3 2.62542 -0.00001 0.00000 -0.00009 -0.00009 2.62534 R4 2.03000 0.00002 0.00000 0.00002 0.00002 2.03002 R5 2.03331 0.00001 0.00000 0.00003 0.00003 2.03334 R6 3.81792 0.00001 0.00000 0.00001 0.00001 3.81793 R7 2.03347 -0.00004 0.00000 -0.00011 -0.00011 2.03336 R8 2.03018 -0.00004 0.00000 -0.00015 -0.00015 2.03003 R9 3.81774 -0.00002 0.00000 0.00054 0.00054 3.81828 R10 4.64252 -0.00003 0.00000 0.00088 0.00088 4.64340 R11 2.03303 0.00000 0.00000 0.00003 0.00003 2.03305 R12 2.62537 0.00004 0.00000 -0.00003 -0.00003 2.62533 R13 2.62537 -0.00007 0.00000 -0.00007 -0.00007 2.62530 R14 2.03006 -0.00003 0.00000 -0.00005 -0.00005 2.03001 R15 2.03363 -0.00007 0.00000 -0.00023 -0.00023 2.03340 R16 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R17 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 A1 2.06308 -0.00002 0.00000 -0.00027 -0.00027 2.06281 A2 2.06269 0.00003 0.00000 0.00027 0.00027 2.06296 A3 2.10298 -0.00001 0.00000 0.00012 0.00012 2.10310 A4 2.07447 0.00001 0.00000 0.00032 0.00032 2.07480 A5 2.07731 -0.00001 0.00000 -0.00024 -0.00024 2.07706 A6 1.77737 0.00002 0.00000 0.00007 0.00007 1.77744 A7 1.98621 0.00002 0.00000 0.00032 0.00032 1.98653 A8 1.68348 -0.00002 0.00000 -0.00035 -0.00035 1.68313 A9 1.75581 -0.00003 0.00000 -0.00042 -0.00042 1.75539 A10 2.07729 -0.00002 0.00000 -0.00016 -0.00016 2.07713 A11 2.07490 -0.00002 0.00000 -0.00007 -0.00007 2.07483 A12 1.77802 0.00000 0.00000 -0.00026 -0.00026 1.77776 A13 2.22284 -0.00001 0.00000 -0.00042 -0.00042 2.22242 A14 1.98542 0.00007 0.00000 0.00103 0.00103 1.98645 A15 1.75571 0.00000 0.00000 -0.00049 -0.00049 1.75522 A16 1.52037 0.00000 0.00000 -0.00050 -0.00050 1.51987 A17 1.68358 -0.00004 0.00000 -0.00066 -0.00066 1.68292 A18 1.43537 0.00000 0.00000 -0.00010 -0.00010 1.43528 A19 2.06270 0.00001 0.00000 0.00015 0.00015 2.06285 A20 2.06330 -0.00004 0.00000 -0.00034 -0.00034 2.06296 A21 2.10285 0.00003 0.00000 0.00019 0.00019 2.10305 A22 1.77723 0.00003 0.00000 0.00023 0.00023 1.77746 A23 1.68438 -0.00006 0.00000 -0.00106 -0.00106 1.68332 A24 2.07566 -0.00006 0.00000 -0.00070 -0.00070 2.07495 A25 2.07614 0.00008 0.00000 0.00092 0.00092 2.07706 A26 1.98634 -0.00001 0.00000 0.00002 0.00002 1.98637 A27 1.77758 -0.00001 0.00000 -0.00009 -0.00009 1.77749 A28 1.75541 0.00002 0.00000 -0.00003 -0.00003 1.75539 A29 1.68309 -0.00001 0.00000 0.00040 0.00040 1.68349 A30 2.07756 -0.00002 0.00000 -0.00043 -0.00043 2.07713 A31 2.07461 0.00000 0.00000 -0.00011 -0.00011 2.07450 A32 1.98614 0.00002 0.00000 0.00041 0.00041 1.98655 D1 2.87093 0.00002 0.00000 0.00021 0.00021 2.87115 D2 0.31617 -0.00002 0.00000 -0.00062 -0.00062 0.31555 D3 -1.59221 0.00001 0.00000 -0.00005 -0.00005 -1.59226 D4 -0.62532 0.00002 0.00000 0.00062 0.00062 -0.62470 D5 3.10311 -0.00002 0.00000 -0.00021 -0.00021 3.10290 D6 1.19472 0.00001 0.00000 0.00036 0.00036 1.19508 D7 -0.31644 0.00003 0.00000 0.00119 0.00119 -0.31525 D8 -2.87024 -0.00004 0.00000 -0.00062 -0.00062 -2.87086 D9 1.59224 0.00002 0.00000 0.00036 0.00036 1.59259 D10 1.61299 -0.00001 0.00000 -0.00010 -0.00010 1.61289 D11 -3.10345 0.00003 0.00000 0.00089 0.00089 -3.10257 D12 0.62593 -0.00003 0.00000 -0.00092 -0.00092 0.62501 D13 -1.19478 0.00003 0.00000 0.00005 0.00005 -1.19472 D14 -1.17402 0.00000 0.00000 -0.00040 -0.00040 -1.17443 D15 -0.96007 -0.00001 0.00000 -0.00005 -0.00005 -0.96012 D16 -3.10566 0.00001 0.00000 0.00046 0.00046 -3.10520 D17 1.15765 -0.00002 0.00000 -0.00007 -0.00007 1.15758 D18 1.15758 0.00000 0.00000 0.00019 0.00019 1.15777 D19 -0.98801 0.00002 0.00000 0.00071 0.00071 -0.98731 D20 -3.00789 -0.00001 0.00000 0.00018 0.00018 -3.00771 D21 -3.10546 0.00001 0.00000 0.00034 0.00034 -3.10512 D22 1.03213 0.00003 0.00000 0.00086 0.00086 1.03299 D23 -0.98774 0.00000 0.00000 0.00033 0.00033 -0.98742 D24 0.95955 -0.00005 0.00000 -0.00038 -0.00038 0.95917 D25 -1.15959 0.00002 0.00000 0.00064 0.00064 -1.15895 D26 3.10511 -0.00007 0.00000 -0.00082 -0.00082 3.10429 D27 0.98598 0.00000 0.00000 0.00019 0.00019 0.98617 D28 -1.15875 -0.00001 0.00000 -0.00002 -0.00002 -1.15877 D29 3.00530 0.00006 0.00000 0.00099 0.00099 3.00629 D30 1.59215 0.00002 0.00000 0.00021 0.00021 1.59236 D31 -2.86959 -0.00005 0.00000 -0.00116 -0.00116 -2.87075 D32 -0.31451 -0.00005 0.00000 -0.00072 -0.00072 -0.31523 D33 -1.19525 0.00004 0.00000 0.00028 0.00028 -1.19497 D34 0.62620 -0.00003 0.00000 -0.00110 -0.00110 0.62510 D35 -3.10192 -0.00003 0.00000 -0.00065 -0.00065 -3.10257 D36 -1.59156 -0.00003 0.00000 -0.00024 -0.00024 -1.59180 D37 0.31659 -0.00003 0.00000 -0.00052 -0.00052 0.31607 D38 2.87188 -0.00001 0.00000 -0.00063 -0.00063 2.87126 D39 1.19573 -0.00004 0.00000 -0.00021 -0.00021 1.19552 D40 3.10387 -0.00004 0.00000 -0.00048 -0.00048 3.10338 D41 -0.62402 -0.00002 0.00000 -0.00059 -0.00059 -0.62461 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002205 0.001800 NO RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-4.897182D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.949738 0.977386 -0.462317 2 1 0 1.131088 1.157985 -1.507282 3 6 0 1.562683 -0.119606 0.130164 4 1 0 1.602119 -0.175578 1.202222 5 6 0 -0.169140 1.559679 0.120016 6 1 0 -0.646546 2.385422 -0.377999 7 1 0 2.405903 -0.573999 -0.360019 8 1 0 -0.232663 1.603920 1.191468 9 6 0 -0.950866 -0.977334 0.462292 10 1 0 -1.131642 -1.157975 1.507343 11 6 0 -1.564213 0.119566 -0.129889 12 1 0 -1.604601 0.175480 -1.201907 13 6 0 0.167766 -1.559459 -0.120636 14 1 0 0.645080 -2.385624 0.376730 15 1 0 -2.407068 0.574076 0.360874 16 1 0 0.230580 -1.603179 -1.192149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389291 2.121259 0.000000 4 H 2.127351 3.056415 1.074243 0.000000 5 C 1.389268 2.121332 2.412325 2.705485 0.000000 6 H 2.130210 2.437594 3.378474 3.756636 1.076005 7 H 2.130182 2.437444 1.075998 1.801501 3.378440 8 H 2.127351 3.056456 2.705583 2.556004 1.074245 9 C 2.878911 3.573981 2.676554 2.776336 2.676692 10 H 3.573720 4.423978 3.199097 2.920899 3.199489 11 C 2.676997 3.200027 3.146794 3.447795 2.020546 12 H 2.777534 2.922766 3.448649 4.023199 2.392495 13 C 2.676529 3.199262 2.020364 2.392164 3.146496 14 H 3.479462 4.042632 2.457159 2.545911 4.036617 15 H 3.479719 4.043451 4.036502 4.164544 2.457182 16 H 2.776538 2.921344 2.392489 3.106795 3.447495 6 7 8 9 10 6 H 0.000000 7 H 4.251581 0.000000 8 H 1.801464 3.756657 0.000000 9 C 3.479487 3.479479 2.776758 0.000000 10 H 4.042956 4.042561 2.921644 1.075845 0.000000 11 C 2.457189 4.036807 2.392136 1.389266 2.121263 12 H 2.545690 4.165890 3.106589 2.127418 3.056441 13 C 4.036264 2.457172 3.448032 1.389249 2.121312 14 H 5.000080 2.631594 4.165416 2.130175 2.437652 15 H 2.631795 5.000245 2.545289 2.130183 2.437438 16 H 4.164268 2.546308 4.022649 2.127128 3.056323 11 12 13 14 15 11 C 0.000000 12 H 1.074235 0.000000 13 C 2.412252 2.705632 0.000000 14 H 3.378404 3.756650 1.075989 0.000000 15 H 1.076026 1.801421 3.378401 4.251551 0.000000 16 H 2.705092 2.555702 1.074243 1.801503 3.756262 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 1.412474 -0.001893 0.277699 2 1 0 1.804467 -0.002187 1.279595 3 6 0 0.978703 1.204794 -0.256976 4 1 0 0.824288 1.276611 -1.317634 5 6 0 0.975353 -1.207528 -0.256559 6 1 0 1.297679 -2.127548 0.198915 7 1 0 1.303873 2.124028 0.198047 8 1 0 0.821008 -1.279391 -1.317227 9 6 0 -1.412329 0.002101 -0.277821 10 1 0 -1.803967 0.002837 -1.279850 11 6 0 -0.978941 -1.204807 0.256601 12 1 0 -0.825232 -1.277266 1.317310 13 6 0 -0.975180 1.207442 0.257032 14 1 0 -1.297784 2.127687 -0.197750 15 1 0 -1.303852 -2.123859 -0.199040 16 1 0 -0.820949 1.278432 1.317773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907496 4.0338322 2.4717810 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7614480189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\SHUANG.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000013 -0.000027 -0.001481 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619322422 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0017 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 -0.000005326 0.000026667 0.000029575 2 1 -0.000011253 0.000001137 0.000002763 3 6 -0.000022622 -0.000029287 -0.000024185 4 1 0.000009290 0.000010468 -0.000004278 5 6 0.000003320 0.000019440 -0.000018871 6 1 0.000011715 -0.000005189 0.000000161 7 1 -0.000004133 -0.000000856 0.000002514 8 1 0.000012295 -0.000002112 -0.000005848 9 6 -0.000066917 0.000012521 -0.000030321 10 1 0.000005128 -0.000001445 0.000001184 11 6 -0.000029229 0.000001285 0.000050137 12 1 0.000030303 -0.000007353 -0.000004296 13 6 0.000013257 -0.000016097 -0.000001087 14 1 0.000011107 0.000007158 0.000005748 15 1 0.000019443 -0.000012009 -0.000003629 16 1 0.000023622 -0.000004329 0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066917 RMS 0.000018676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033879 RMS 0.000009700 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07312 0.01051 0.01164 0.01347 0.01519 Eigenvalues --- 0.01922 0.02790 0.02902 0.03504 0.03766 Eigenvalues --- 0.03875 0.04041 0.05081 0.05498 0.05985 Eigenvalues --- 0.06164 0.06547 0.06978 0.07401 0.07632 Eigenvalues --- 0.08448 0.09957 0.11397 0.12474 0.12916 Eigenvalues --- 0.13507 0.16105 0.20120 0.31479 0.37019 Eigenvalues --- 0.40338 0.40411 0.40578 0.40681 0.40799 Eigenvalues --- 0.40816 0.40832 0.40887 0.41033 0.42692 Eigenvalues --- 0.45263 0.50342 Eigenvectors required to have negative eigenvalues: R9 R6 D35 R10 D32 1 -0.51186 0.48960 -0.23704 -0.22948 -0.20307 R12 R2 R3 R13 D2 1 0.16842 -0.16259 0.16179 -0.15251 -0.13709 RFO step: Lambda0=1.395270694D-08 Lambda=-1.05238588D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021214 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62538 0.00001 0.00000 -0.00008 -0.00008 2.62530 R3 2.62534 -0.00003 0.00000 0.00001 0.00001 2.62535 R4 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03002 R5 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03332 R6 3.81793 -0.00001 0.00000 0.00015 0.00015 3.81809 R7 2.03336 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R8 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R9 3.81828 0.00002 0.00000 -0.00022 -0.00022 3.81806 R10 4.64340 0.00000 0.00000 0.00005 0.00005 4.64345 R11 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R12 2.62533 -0.00002 0.00000 0.00002 0.00002 2.62535 R13 2.62530 0.00003 0.00000 0.00003 0.00003 2.62533 R14 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R15 2.03340 -0.00002 0.00000 -0.00006 -0.00006 2.03333 R16 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R17 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.06281 0.00000 0.00000 0.00001 0.00001 2.06281 A2 2.06296 -0.00001 0.00000 -0.00014 -0.00014 2.06281 A3 2.10310 0.00000 0.00000 0.00007 0.00007 2.10317 A4 2.07480 -0.00001 0.00000 -0.00009 -0.00009 2.07471 A5 2.07706 0.00001 0.00000 0.00000 0.00000 2.07706 A6 1.77744 0.00001 0.00000 0.00008 0.00008 1.77753 A7 1.98653 0.00000 0.00000 0.00003 0.00003 1.98656 A8 1.68313 0.00001 0.00000 0.00017 0.00017 1.68330 A9 1.75539 -0.00001 0.00000 -0.00013 -0.00013 1.75526 A10 2.07713 0.00000 0.00000 -0.00005 -0.00005 2.07709 A11 2.07483 0.00000 0.00000 -0.00009 -0.00009 2.07474 A12 1.77776 -0.00001 0.00000 -0.00007 -0.00007 1.77768 A13 2.22242 -0.00001 0.00000 -0.00011 -0.00011 2.22231 A14 1.98645 0.00000 0.00000 0.00009 0.00009 1.98654 A15 1.75522 0.00001 0.00000 0.00000 0.00000 1.75523 A16 1.51987 0.00001 0.00000 -0.00002 -0.00002 1.51985 A17 1.68292 0.00000 0.00000 0.00017 0.00017 1.68309 A18 1.43528 0.00001 0.00000 0.00027 0.00027 1.43555 A19 2.06285 0.00000 0.00000 0.00003 0.00003 2.06288 A20 2.06296 0.00000 0.00000 -0.00011 -0.00011 2.06285 A21 2.10305 0.00000 0.00000 0.00005 0.00005 2.10309 A22 1.77746 0.00002 0.00000 0.00017 0.00017 1.77763 A23 1.68332 -0.00002 0.00000 -0.00016 -0.00016 1.68316 A24 2.07495 -0.00001 0.00000 -0.00025 -0.00025 2.07470 A25 2.07706 0.00000 0.00000 0.00002 0.00002 2.07708 A26 1.98637 0.00001 0.00000 0.00013 0.00013 1.98649 A27 1.77749 0.00000 0.00000 0.00001 0.00001 1.77750 A28 1.75539 0.00000 0.00000 -0.00021 -0.00021 1.75518 A29 1.68349 -0.00002 0.00000 -0.00039 -0.00039 1.68310 A30 2.07713 0.00000 0.00000 -0.00001 -0.00001 2.07712 A31 2.07450 0.00001 0.00000 0.00038 0.00038 2.07488 A32 1.98655 0.00000 0.00000 -0.00005 -0.00005 1.98650 D1 2.87115 0.00000 0.00000 -0.00006 -0.00006 2.87109 D2 0.31555 0.00001 0.00000 0.00006 0.00006 0.31561 D3 -1.59226 0.00001 0.00000 0.00017 0.00017 -1.59210 D4 -0.62470 -0.00001 0.00000 -0.00029 -0.00029 -0.62499 D5 3.10290 0.00000 0.00000 -0.00017 -0.00017 3.10272 D6 1.19508 0.00001 0.00000 -0.00007 -0.00007 1.19501 D7 -0.31525 0.00000 0.00000 -0.00016 -0.00016 -0.31541 D8 -2.87086 0.00000 0.00000 -0.00010 -0.00010 -2.87096 D9 1.59259 0.00000 0.00000 -0.00022 -0.00022 1.59237 D10 1.61289 0.00000 0.00000 -0.00033 -0.00033 1.61256 D11 -3.10257 0.00000 0.00000 0.00004 0.00004 -3.10252 D12 0.62501 0.00000 0.00000 0.00011 0.00011 0.62511 D13 -1.19472 0.00001 0.00000 -0.00002 -0.00002 -1.19474 D14 -1.17443 0.00000 0.00000 -0.00013 -0.00013 -1.17455 D15 -0.96012 0.00001 0.00000 0.00025 0.00025 -0.95987 D16 -3.10520 0.00001 0.00000 0.00033 0.00033 -3.10487 D17 1.15758 0.00001 0.00000 0.00053 0.00053 1.15812 D18 1.15777 0.00000 0.00000 0.00023 0.00023 1.15800 D19 -0.98731 0.00000 0.00000 0.00031 0.00031 -0.98699 D20 -3.00771 0.00001 0.00000 0.00051 0.00051 -3.00720 D21 -3.10512 0.00000 0.00000 0.00027 0.00027 -3.10484 D22 1.03299 0.00000 0.00000 0.00035 0.00035 1.03334 D23 -0.98742 0.00001 0.00000 0.00056 0.00056 -0.98686 D24 0.95917 0.00000 0.00000 0.00005 0.00005 0.95922 D25 -1.15895 0.00001 0.00000 0.00032 0.00032 -1.15863 D26 3.10429 -0.00001 0.00000 -0.00002 -0.00002 3.10427 D27 0.98617 0.00001 0.00000 0.00025 0.00025 0.98642 D28 -1.15877 0.00000 0.00000 0.00011 0.00011 -1.15866 D29 3.00629 0.00001 0.00000 0.00038 0.00038 3.00667 D30 1.59236 0.00000 0.00000 -0.00005 -0.00005 1.59232 D31 -2.87075 -0.00001 0.00000 -0.00022 -0.00022 -2.87097 D32 -0.31523 0.00000 0.00000 -0.00038 -0.00038 -0.31561 D33 -1.19497 0.00002 0.00000 0.00008 0.00008 -1.19489 D34 0.62510 0.00000 0.00000 -0.00009 -0.00009 0.62501 D35 -3.10257 0.00001 0.00000 -0.00024 -0.00024 -3.10281 D36 -1.59180 -0.00001 0.00000 -0.00023 -0.00023 -1.59203 D37 0.31607 -0.00001 0.00000 -0.00049 -0.00049 0.31558 D38 2.87126 0.00001 0.00000 0.00010 0.00010 2.87135 D39 1.19552 -0.00002 0.00000 -0.00034 -0.00034 1.19518 D40 3.10338 -0.00002 0.00000 -0.00059 -0.00059 3.10279 D41 -0.62461 0.00000 0.00000 -0.00001 -0.00001 -0.62462 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000808 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-4.564226D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,7) 1.076 -DE/DX = 0.0 ! ! R6 R(3,13) 2.0204 -DE/DX = 0.0 ! ! R7 R(5,6) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(5,11) 2.0205 -DE/DX = 0.0 ! ! R10 R(5,15) 2.4572 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R13 R(9,13) 1.3892 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R15 R(11,15) 1.076 -DE/DX = 0.0 ! ! R16 R(13,14) 1.076 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1901 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.1987 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.4987 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8772 -DE/DX = 0.0 ! ! A5 A(1,3,7) 119.007 -DE/DX = 0.0 ! ! A6 A(1,3,13) 101.8398 -DE/DX = 0.0 ! ! A7 A(4,3,7) 113.8199 -DE/DX = 0.0 ! ! A8 A(4,3,13) 96.4362 -DE/DX = 0.0 ! ! A9 A(7,3,13) 100.5767 -DE/DX = 0.0 ! ! A10 A(1,5,6) 119.011 -DE/DX = 0.0 ! ! A11 A(1,5,8) 118.879 -DE/DX = 0.0 ! ! A12 A(1,5,11) 101.8581 -DE/DX = 0.0 ! ! A13 A(1,5,15) 127.3352 -DE/DX = 0.0 ! ! A14 A(6,5,8) 113.8155 -DE/DX = 0.0 ! ! A15 A(6,5,11) 100.5668 -DE/DX = 0.0 ! ! A16 A(6,5,15) 87.082 -DE/DX = 0.0 ! ! A17 A(8,5,11) 96.424 -DE/DX = 0.0 ! ! A18 A(8,5,15) 82.2353 -DE/DX = 0.0 ! ! A19 A(10,9,11) 118.1928 -DE/DX = 0.0 ! ! A20 A(10,9,13) 118.1988 -DE/DX = 0.0 ! ! A21 A(11,9,13) 120.4957 -DE/DX = 0.0 ! ! A22 A(5,11,9) 101.8411 -DE/DX = 0.0 ! ! A23 A(5,11,12) 96.4472 -DE/DX = 0.0 ! ! A24 A(9,11,12) 118.8861 -DE/DX = 0.0 ! ! A25 A(9,11,15) 119.0069 -DE/DX = 0.0 ! ! A26 A(12,11,15) 113.8104 -DE/DX = 0.0 ! ! A27 A(3,13,9) 101.8428 -DE/DX = 0.0 ! ! A28 A(3,13,14) 100.5763 -DE/DX = 0.0 ! ! A29 A(3,13,16) 96.4568 -DE/DX = 0.0 ! ! A30 A(9,13,14) 119.0105 -DE/DX = 0.0 ! ! A31 A(9,13,16) 118.8599 -DE/DX = 0.0 ! ! A32 A(14,13,16) 113.8209 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.5046 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 18.0799 -DE/DX = 0.0 ! ! D3 D(2,1,3,13) -91.23 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) -35.7924 -DE/DX = 0.0 ! ! D5 D(5,1,3,7) 177.7829 -DE/DX = 0.0 ! ! D6 D(5,1,3,13) 68.473 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) -18.0628 -DE/DX = 0.0 ! ! D8 D(2,1,5,8) -164.4884 -DE/DX = 0.0 ! ! D9 D(2,1,5,11) 91.2488 -DE/DX = 0.0 ! ! D10 D(2,1,5,15) 92.4116 -DE/DX = 0.0 ! ! D11 D(3,1,5,6) -177.764 -DE/DX = 0.0 ! ! D12 D(3,1,5,8) 35.8103 -DE/DX = 0.0 ! ! D13 D(3,1,5,11) -68.4525 -DE/DX = 0.0 ! ! D14 D(3,1,5,15) -67.2897 -DE/DX = 0.0 ! ! D15 D(1,3,13,9) -55.0107 -DE/DX = 0.0 ! ! D16 D(1,3,13,14) -177.9148 -DE/DX = 0.0 ! ! D17 D(1,3,13,16) 66.3246 -DE/DX = 0.0 ! ! D18 D(4,3,13,9) 66.3356 -DE/DX = 0.0 ! ! D19 D(4,3,13,14) -56.5684 -DE/DX = 0.0 ! ! D20 D(4,3,13,16) -172.3291 -DE/DX = 0.0 ! ! D21 D(7,3,13,9) -177.9101 -DE/DX = 0.0 ! ! D22 D(7,3,13,14) 59.1859 -DE/DX = 0.0 ! ! D23 D(7,3,13,16) -56.5747 -DE/DX = 0.0 ! ! D24 D(1,5,11,9) 54.9564 -DE/DX = 0.0 ! ! D25 D(1,5,11,12) -66.4032 -DE/DX = 0.0 ! ! D26 D(6,5,11,9) 177.8629 -DE/DX = 0.0 ! ! D27 D(6,5,11,12) 56.5033 -DE/DX = 0.0 ! ! D28 D(8,5,11,9) -66.3928 -DE/DX = 0.0 ! ! D29 D(8,5,11,12) 172.2477 -DE/DX = 0.0 ! ! D30 D(10,9,11,5) 91.2357 -DE/DX = 0.0 ! ! D31 D(10,9,11,12) -164.4817 -DE/DX = 0.0 ! ! D32 D(10,9,11,15) -18.0614 -DE/DX = 0.0 ! ! D33 D(13,9,11,5) -68.467 -DE/DX = 0.0 ! ! D34 D(13,9,11,12) 35.8156 -DE/DX = 0.0 ! ! D35 D(13,9,11,15) -177.7641 -DE/DX = 0.0 ! ! D36 D(10,9,13,3) -91.2035 -DE/DX = 0.0 ! ! D37 D(10,9,13,14) 18.1093 -DE/DX = 0.0 ! ! D38 D(10,9,13,16) 164.5108 -DE/DX = 0.0 ! ! D39 D(11,9,13,3) 68.498 -DE/DX = 0.0 ! ! D40 D(11,9,13,14) 177.8108 -DE/DX = 0.0 ! ! D41 D(11,9,13,16) -35.7877 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.949738 0.977386 -0.462317 2 1 0 1.131088 1.157985 -1.507282 3 6 0 1.562683 -0.119606 0.130164 4 1 0 1.602119 -0.175578 1.202222 5 6 0 -0.169140 1.559679 0.120016 6 1 0 -0.646546 2.385422 -0.377999 7 1 0 2.405903 -0.573999 -0.360019 8 1 0 -0.232663 1.603920 1.191468 9 6 0 -0.950866 -0.977334 0.462292 10 1 0 -1.131642 -1.157975 1.507343 11 6 0 -1.564213 0.119566 -0.129889 12 1 0 -1.604601 0.175480 -1.201907 13 6 0 0.167766 -1.559459 -0.120636 14 1 0 0.645080 -2.385624 0.376730 15 1 0 -2.407068 0.574076 0.360874 16 1 0 0.230580 -1.603179 -1.192149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389291 2.121259 0.000000 4 H 2.127351 3.056415 1.074243 0.000000 5 C 1.389268 2.121332 2.412325 2.705485 0.000000 6 H 2.130210 2.437594 3.378474 3.756636 1.076005 7 H 2.130182 2.437444 1.075998 1.801501 3.378440 8 H 2.127351 3.056456 2.705583 2.556004 1.074245 9 C 2.878911 3.573981 2.676554 2.776336 2.676692 10 H 3.573720 4.423978 3.199097 2.920899 3.199489 11 C 2.676997 3.200027 3.146794 3.447795 2.020546 12 H 2.777534 2.922766 3.448649 4.023199 2.392495 13 C 2.676529 3.199262 2.020364 2.392164 3.146496 14 H 3.479462 4.042632 2.457159 2.545911 4.036617 15 H 3.479719 4.043451 4.036502 4.164544 2.457182 16 H 2.776538 2.921344 2.392489 3.106795 3.447495 6 7 8 9 10 6 H 0.000000 7 H 4.251581 0.000000 8 H 1.801464 3.756657 0.000000 9 C 3.479487 3.479479 2.776758 0.000000 10 H 4.042956 4.042561 2.921644 1.075845 0.000000 11 C 2.457189 4.036807 2.392136 1.389266 2.121263 12 H 2.545690 4.165890 3.106589 2.127418 3.056441 13 C 4.036264 2.457172 3.448032 1.389249 2.121312 14 H 5.000080 2.631594 4.165416 2.130175 2.437652 15 H 2.631795 5.000245 2.545289 2.130183 2.437438 16 H 4.164268 2.546308 4.022649 2.127128 3.056323 11 12 13 14 15 11 C 0.000000 12 H 1.074235 0.000000 13 C 2.412252 2.705632 0.000000 14 H 3.378404 3.756650 1.075989 0.000000 15 H 1.076026 1.801421 3.378401 4.251551 0.000000 16 H 2.705092 2.555702 1.074243 1.801503 3.756262 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 1.412474 -0.001893 0.277699 2 1 0 1.804467 -0.002187 1.279595 3 6 0 0.978703 1.204794 -0.256976 4 1 0 0.824288 1.276611 -1.317634 5 6 0 0.975353 -1.207528 -0.256559 6 1 0 1.297679 -2.127548 0.198915 7 1 0 1.303873 2.124028 0.198047 8 1 0 0.821008 -1.279391 -1.317227 9 6 0 -1.412329 0.002101 -0.277821 10 1 0 -1.803967 0.002837 -1.279850 11 6 0 -0.978941 -1.204807 0.256601 12 1 0 -0.825232 -1.277266 1.317310 13 6 0 -0.975180 1.207442 0.257032 14 1 0 -1.297784 2.127687 -0.197750 15 1 0 -1.303852 -2.123859 -0.199040 16 1 0 -0.820949 1.278432 1.317773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907496 4.0338322 2.4717810 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95521 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74766 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50793 -0.50754 -0.50297 Alpha occ. eigenvalues -- -0.47902 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14415 0.20678 0.28002 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34108 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57312 0.57354 0.88002 0.88845 0.89367 Alpha virt. eigenvalues -- 0.93602 0.97943 0.98264 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12133 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29576 1.31546 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40630 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45976 1.48860 1.61262 1.62743 1.67683 Alpha virt. eigenvalues -- 1.77718 1.95840 2.00066 2.28233 2.30816 Alpha virt. eigenvalues -- 2.75421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303761 0.407691 0.438402 -0.049723 0.438514 -0.044477 2 H 0.407691 0.468696 -0.042375 0.002274 -0.042357 -0.002377 3 C 0.438402 -0.042375 5.373148 0.397085 -0.112859 0.003385 4 H -0.049723 0.002274 0.397085 0.474392 0.000558 -0.000042 5 C 0.438514 -0.042357 -0.112859 0.000558 5.373090 0.387640 6 H -0.044477 -0.002377 0.003385 -0.000042 0.387640 0.471766 7 H -0.044479 -0.002377 0.387642 -0.024072 0.003385 -0.000062 8 H -0.049725 0.002273 0.000554 0.001854 0.397095 -0.024082 9 C -0.052677 0.000010 -0.055842 -0.006396 -0.055823 0.001084 10 H 0.000010 0.000004 0.000214 0.000399 0.000219 -0.000016 11 C -0.055770 0.000218 -0.018441 0.000461 0.093246 -0.010541 12 H -0.006378 0.000396 0.000460 -0.000005 -0.020982 -0.000563 13 C -0.055846 0.000215 0.093380 -0.021016 -0.018452 0.000187 14 H 0.001083 -0.000016 -0.010556 -0.000562 0.000187 0.000000 15 H 0.001083 -0.000016 0.000187 -0.000011 -0.010543 -0.000292 16 H -0.006388 0.000398 -0.020994 0.000959 0.000461 -0.000011 7 8 9 10 11 12 1 C -0.044479 -0.049725 -0.052677 0.000010 -0.055770 -0.006378 2 H -0.002377 0.002273 0.000010 0.000004 0.000218 0.000396 3 C 0.387642 0.000554 -0.055842 0.000214 -0.018441 0.000460 4 H -0.024072 0.001854 -0.006396 0.000399 0.000461 -0.000005 5 C 0.003385 0.397095 -0.055823 0.000219 0.093246 -0.020982 6 H -0.000062 -0.024082 0.001084 -0.000016 -0.010541 -0.000563 7 H 0.471739 -0.000042 0.001084 -0.000016 0.000187 -0.000011 8 H -0.000042 0.474394 -0.006392 0.000397 -0.021010 0.000958 9 C 0.001084 -0.006392 5.303840 0.407689 0.438525 -0.049708 10 H -0.000016 0.000397 0.407689 0.468699 -0.042368 0.002273 11 C 0.000187 -0.021010 0.438525 -0.042368 5.373092 0.397084 12 H -0.000011 0.000958 -0.049708 0.002273 0.397084 0.474364 13 C -0.010548 0.000460 0.438382 -0.042365 -0.112890 0.000551 14 H -0.000292 -0.000011 -0.044473 -0.002376 0.003386 -0.000042 15 H 0.000000 -0.000564 -0.044488 -0.002379 0.387636 -0.024090 16 H -0.000561 -0.000005 -0.049759 0.002275 0.000553 0.001856 13 14 15 16 1 C -0.055846 0.001083 0.001083 -0.006388 2 H 0.000215 -0.000016 -0.000016 0.000398 3 C 0.093380 -0.010556 0.000187 -0.020994 4 H -0.021016 -0.000562 -0.000011 0.000959 5 C -0.018452 0.000187 -0.010543 0.000461 6 H 0.000187 0.000000 -0.000292 -0.000011 7 H -0.010548 -0.000292 0.000000 -0.000561 8 H 0.000460 -0.000011 -0.000564 -0.000005 9 C 0.438382 -0.044473 -0.044488 -0.049759 10 H -0.042365 -0.002376 -0.002379 0.002275 11 C -0.112890 0.003386 0.387636 0.000553 12 H 0.000551 -0.000042 -0.024090 0.001856 13 C 5.373221 0.387648 0.003387 0.397092 14 H 0.387648 0.471733 -0.000062 -0.024069 15 H 0.003387 -0.000062 0.471801 -0.000042 16 H 0.397092 -0.024069 -0.000042 0.474408 Mulliken charges: 1 1 C -0.225079 2 H 0.207344 3 C -0.433391 4 H 0.223845 5 C -0.433378 6 H 0.218403 7 H 0.218423 8 H 0.223844 9 C -0.225055 10 H 0.207341 11 C -0.433369 12 H 0.223835 13 C -0.433406 14 H 0.218424 15 H 0.218393 16 H 0.223827 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017735 3 C 0.008877 5 C 0.008868 9 C -0.017714 11 C 0.008859 13 C 0.008845 Electronic spatial extent (au): = 569.8720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0002 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3747 YY= -35.6422 ZZ= -36.8760 XY= 0.0129 XZ= 2.0250 YZ= -0.0033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4104 YY= 3.3221 ZZ= 2.0883 XY= 0.0129 XZ= 2.0250 YZ= -0.0033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= 0.0008 ZZZ= 0.0002 XYY= -0.0009 XXY= 0.0040 XXZ= 0.0038 XZZ= -0.0023 YZZ= -0.0026 YYZ= 0.0002 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6241 YYYY= -308.2063 ZZZZ= -86.5026 XXXY= 0.0878 XXXZ= 13.2353 YYYX= 0.0252 YYYZ= -0.0187 ZZZX= 2.6545 ZZZY= -0.0056 XXYY= -111.4750 XXZZ= -73.4596 YYZZ= -68.8259 XXYZ= -0.0070 YYXZ= 4.0234 ZZXY= 0.0047 N-N= 2.317614480189D+02 E-N=-1.001863756295D+03 KE= 2.312266782603D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RHF|3-21G|C6H10|AO2013|24-Nov-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,0.949737873,0.9773863064,-0 .462317319|H,1.1310877825,1.1579850618,-1.5072817044|C,1.562683499,-0. 1196058261,0.1301639768|H,1.6021189702,-0.1755782674,1.2022222883|C,-0 .1691402262,1.559678712,0.1200156716|H,-0.64654567,2.385422345,-0.3779 990562|H,2.4059029668,-0.5739985642,-0.3600194883|H,-0.2326634973,1.60 39199216,1.1914679694|C,-0.9508664201,-0.9773338844,0.4622920064|H,-1. 1316421094,-1.1579748555,1.5073429581|C,-1.5642127968,0.1195655965,-0. 1298893321|H,-1.6046010876,0.1754799991,-1.201907219|C,0.1677661664,-1 .5594585865,-0.1206360209|H,0.6450797263,-2.3856244116,0.3767304658|H, -2.4070677824,0.574076169,0.3608739345|H,0.2305796355,-1.6031791159,-1 .192148951||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=8. 405e-009|RMSF=1.868e-005|Dipole=-0.0000801,-0.0001682,-0.0000099|Quadr upole=-0.8170548,-1.0329468,1.8500015,-3.3931873,-0.500028,-0.5196044| PG=C01 [X(C6H10)]||@ SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 15:38:17 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G 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=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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\tutorial\SHUANG.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.949737873,0.9773863064,-0.462317319 H,0,1.1310877825,1.1579850618,-1.5072817044 C,0,1.562683499,-0.1196058261,0.1301639768 H,0,1.6021189702,-0.1755782674,1.2022222883 C,0,-0.1691402262,1.559678712,0.1200156716 H,0,-0.64654567,2.385422345,-0.3779990562 H,0,2.4059029668,-0.5739985642,-0.3600194883 H,0,-0.2326634973,1.6039199216,1.1914679694 C,0,-0.9508664201,-0.9773338844,0.4622920064 H,0,-1.1316421094,-1.1579748555,1.5073429581 C,0,-1.5642127968,0.1195655965,-0.1298893321 H,0,-1.6046010876,0.1754799991,-1.201907219 C,0,0.1677661664,-1.5594585865,-0.1206360209 H,0,0.6450797263,-2.3856244116,0.3767304658 H,0,-2.4070677824,0.574076169,0.3608739345 H,0,0.2305796355,-1.6031791159,-1.192148951 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.0204 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.076 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.0205 calculate D2E/DX2 analytically ! ! R10 R(5,15) 2.4572 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(9,13) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.076 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1901 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.1987 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.4987 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8772 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 119.007 calculate D2E/DX2 analytically ! ! A6 A(1,3,13) 101.8398 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 113.8199 calculate D2E/DX2 analytically ! ! A8 A(4,3,13) 96.4362 calculate D2E/DX2 analytically ! ! A9 A(7,3,13) 100.5767 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 119.011 calculate D2E/DX2 analytically ! ! A11 A(1,5,8) 118.879 calculate D2E/DX2 analytically ! ! A12 A(1,5,11) 101.8581 calculate D2E/DX2 analytically ! ! A13 A(1,5,15) 127.3352 calculate D2E/DX2 analytically ! ! A14 A(6,5,8) 113.8155 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 100.5668 calculate D2E/DX2 analytically ! ! A16 A(6,5,15) 87.082 calculate D2E/DX2 analytically ! ! A17 A(8,5,11) 96.424 calculate D2E/DX2 analytically ! ! A18 A(8,5,15) 82.2353 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 118.1928 calculate D2E/DX2 analytically ! ! A20 A(10,9,13) 118.1988 calculate D2E/DX2 analytically ! ! A21 A(11,9,13) 120.4957 calculate D2E/DX2 analytically ! ! A22 A(5,11,9) 101.8411 calculate D2E/DX2 analytically ! ! A23 A(5,11,12) 96.4472 calculate D2E/DX2 analytically ! ! A24 A(9,11,12) 118.8861 calculate D2E/DX2 analytically ! ! A25 A(9,11,15) 119.0069 calculate D2E/DX2 analytically ! ! A26 A(12,11,15) 113.8104 calculate D2E/DX2 analytically ! ! A27 A(3,13,9) 101.8428 calculate D2E/DX2 analytically ! ! A28 A(3,13,14) 100.5763 calculate D2E/DX2 analytically ! ! A29 A(3,13,16) 96.4568 calculate D2E/DX2 analytically ! ! A30 A(9,13,14) 119.0105 calculate D2E/DX2 analytically ! ! A31 A(9,13,16) 118.8599 calculate D2E/DX2 analytically ! ! A32 A(14,13,16) 113.8209 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 164.5046 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 18.0799 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,13) -91.23 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) -35.7924 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,7) 177.7829 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,13) 68.473 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) -18.0628 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,8) -164.4884 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,11) 91.2488 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,15) 92.4116 calculate D2E/DX2 analytically ! ! D11 D(3,1,5,6) -177.764 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,8) 35.8103 calculate D2E/DX2 analytically ! ! D13 D(3,1,5,11) -68.4525 calculate D2E/DX2 analytically ! ! D14 D(3,1,5,15) -67.2897 calculate D2E/DX2 analytically ! ! D15 D(1,3,13,9) -55.0107 calculate D2E/DX2 analytically ! ! D16 D(1,3,13,14) -177.9148 calculate D2E/DX2 analytically ! ! D17 D(1,3,13,16) 66.3246 calculate D2E/DX2 analytically ! ! D18 D(4,3,13,9) 66.3356 calculate D2E/DX2 analytically ! ! D19 D(4,3,13,14) -56.5684 calculate D2E/DX2 analytically ! ! D20 D(4,3,13,16) -172.3291 calculate D2E/DX2 analytically ! ! D21 D(7,3,13,9) -177.9101 calculate D2E/DX2 analytically ! ! D22 D(7,3,13,14) 59.1859 calculate D2E/DX2 analytically ! ! D23 D(7,3,13,16) -56.5747 calculate D2E/DX2 analytically ! ! D24 D(1,5,11,9) 54.9564 calculate D2E/DX2 analytically ! ! D25 D(1,5,11,12) -66.4032 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,9) 177.8629 calculate D2E/DX2 analytically ! ! D27 D(6,5,11,12) 56.5033 calculate D2E/DX2 analytically ! ! D28 D(8,5,11,9) -66.3928 calculate D2E/DX2 analytically ! ! D29 D(8,5,11,12) 172.2477 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,5) 91.2357 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,12) -164.4817 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,15) -18.0614 calculate D2E/DX2 analytically ! ! D33 D(13,9,11,5) -68.467 calculate D2E/DX2 analytically ! ! D34 D(13,9,11,12) 35.8156 calculate D2E/DX2 analytically ! ! D35 D(13,9,11,15) -177.7641 calculate D2E/DX2 analytically ! ! D36 D(10,9,13,3) -91.2035 calculate D2E/DX2 analytically ! ! D37 D(10,9,13,14) 18.1093 calculate D2E/DX2 analytically ! ! D38 D(10,9,13,16) 164.5108 calculate D2E/DX2 analytically ! ! D39 D(11,9,13,3) 68.498 calculate D2E/DX2 analytically ! ! D40 D(11,9,13,14) 177.8108 calculate D2E/DX2 analytically ! ! D41 D(11,9,13,16) -35.7877 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 0.949738 0.977386 -0.462317 2 1 0 1.131088 1.157985 -1.507282 3 6 0 1.562683 -0.119606 0.130164 4 1 0 1.602119 -0.175578 1.202222 5 6 0 -0.169140 1.559679 0.120016 6 1 0 -0.646546 2.385422 -0.377999 7 1 0 2.405903 -0.573999 -0.360019 8 1 0 -0.232663 1.603920 1.191468 9 6 0 -0.950866 -0.977334 0.462292 10 1 0 -1.131642 -1.157975 1.507343 11 6 0 -1.564213 0.119566 -0.129889 12 1 0 -1.604601 0.175480 -1.201907 13 6 0 0.167766 -1.559459 -0.120636 14 1 0 0.645080 -2.385624 0.376730 15 1 0 -2.407068 0.574076 0.360874 16 1 0 0.230580 -1.603179 -1.192149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389291 2.121259 0.000000 4 H 2.127351 3.056415 1.074243 0.000000 5 C 1.389268 2.121332 2.412325 2.705485 0.000000 6 H 2.130210 2.437594 3.378474 3.756636 1.076005 7 H 2.130182 2.437444 1.075998 1.801501 3.378440 8 H 2.127351 3.056456 2.705583 2.556004 1.074245 9 C 2.878911 3.573981 2.676554 2.776336 2.676692 10 H 3.573720 4.423978 3.199097 2.920899 3.199489 11 C 2.676997 3.200027 3.146794 3.447795 2.020546 12 H 2.777534 2.922766 3.448649 4.023199 2.392495 13 C 2.676529 3.199262 2.020364 2.392164 3.146496 14 H 3.479462 4.042632 2.457159 2.545911 4.036617 15 H 3.479719 4.043451 4.036502 4.164544 2.457182 16 H 2.776538 2.921344 2.392489 3.106795 3.447495 6 7 8 9 10 6 H 0.000000 7 H 4.251581 0.000000 8 H 1.801464 3.756657 0.000000 9 C 3.479487 3.479479 2.776758 0.000000 10 H 4.042956 4.042561 2.921644 1.075845 0.000000 11 C 2.457189 4.036807 2.392136 1.389266 2.121263 12 H 2.545690 4.165890 3.106589 2.127418 3.056441 13 C 4.036264 2.457172 3.448032 1.389249 2.121312 14 H 5.000080 2.631594 4.165416 2.130175 2.437652 15 H 2.631795 5.000245 2.545289 2.130183 2.437438 16 H 4.164268 2.546308 4.022649 2.127128 3.056323 11 12 13 14 15 11 C 0.000000 12 H 1.074235 0.000000 13 C 2.412252 2.705632 0.000000 14 H 3.378404 3.756650 1.075989 0.000000 15 H 1.076026 1.801421 3.378401 4.251551 0.000000 16 H 2.705092 2.555702 1.074243 1.801503 3.756262 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 1.412474 -0.001893 0.277699 2 1 0 1.804467 -0.002187 1.279595 3 6 0 0.978703 1.204794 -0.256976 4 1 0 0.824288 1.276611 -1.317634 5 6 0 0.975353 -1.207528 -0.256559 6 1 0 1.297679 -2.127548 0.198915 7 1 0 1.303873 2.124028 0.198047 8 1 0 0.821008 -1.279391 -1.317227 9 6 0 -1.412329 0.002101 -0.277821 10 1 0 -1.803967 0.002837 -1.279850 11 6 0 -0.978941 -1.204807 0.256601 12 1 0 -0.825232 -1.277266 1.317310 13 6 0 -0.975180 1.207442 0.257032 14 1 0 -1.297784 2.127687 -0.197750 15 1 0 -1.303852 -2.123859 -0.199040 16 1 0 -0.820949 1.278432 1.317773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907496 4.0338322 2.4717810 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7614480189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\SHUANG.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619322422 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.74D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.00D-10 5.61D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.91D-11 2.23D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.27D-12 4.86D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.95D-14 7.73D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 30 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 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. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.88D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95521 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74766 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50793 -0.50754 -0.50297 Alpha occ. eigenvalues -- -0.47902 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14415 0.20678 0.28002 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34108 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57312 0.57354 0.88002 0.88845 0.89367 Alpha virt. eigenvalues -- 0.93602 0.97943 0.98264 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12133 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29576 1.31546 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40630 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45976 1.48860 1.61262 1.62743 1.67683 Alpha virt. eigenvalues -- 1.77718 1.95840 2.00066 2.28233 2.30816 Alpha virt. eigenvalues -- 2.75421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303761 0.407691 0.438402 -0.049723 0.438514 -0.044477 2 H 0.407691 0.468696 -0.042375 0.002274 -0.042357 -0.002377 3 C 0.438402 -0.042375 5.373148 0.397085 -0.112859 0.003385 4 H -0.049723 0.002274 0.397085 0.474392 0.000558 -0.000042 5 C 0.438514 -0.042357 -0.112859 0.000558 5.373090 0.387640 6 H -0.044477 -0.002377 0.003385 -0.000042 0.387640 0.471766 7 H -0.044479 -0.002377 0.387642 -0.024072 0.003385 -0.000062 8 H -0.049725 0.002273 0.000554 0.001854 0.397095 -0.024082 9 C -0.052677 0.000010 -0.055842 -0.006396 -0.055823 0.001084 10 H 0.000010 0.000004 0.000214 0.000399 0.000219 -0.000016 11 C -0.055770 0.000218 -0.018441 0.000461 0.093246 -0.010541 12 H -0.006378 0.000396 0.000460 -0.000005 -0.020982 -0.000563 13 C -0.055846 0.000215 0.093380 -0.021016 -0.018452 0.000187 14 H 0.001083 -0.000016 -0.010556 -0.000562 0.000187 0.000000 15 H 0.001083 -0.000016 0.000187 -0.000011 -0.010543 -0.000292 16 H -0.006388 0.000398 -0.020994 0.000959 0.000461 -0.000011 7 8 9 10 11 12 1 C -0.044479 -0.049725 -0.052677 0.000010 -0.055770 -0.006378 2 H -0.002377 0.002273 0.000010 0.000004 0.000218 0.000396 3 C 0.387642 0.000554 -0.055842 0.000214 -0.018441 0.000460 4 H -0.024072 0.001854 -0.006396 0.000399 0.000461 -0.000005 5 C 0.003385 0.397095 -0.055823 0.000219 0.093246 -0.020982 6 H -0.000062 -0.024082 0.001084 -0.000016 -0.010541 -0.000563 7 H 0.471739 -0.000042 0.001084 -0.000016 0.000187 -0.000011 8 H -0.000042 0.474394 -0.006392 0.000397 -0.021010 0.000958 9 C 0.001084 -0.006392 5.303840 0.407689 0.438525 -0.049708 10 H -0.000016 0.000397 0.407689 0.468699 -0.042368 0.002273 11 C 0.000187 -0.021010 0.438525 -0.042368 5.373092 0.397084 12 H -0.000011 0.000958 -0.049708 0.002273 0.397084 0.474364 13 C -0.010548 0.000460 0.438382 -0.042365 -0.112890 0.000551 14 H -0.000292 -0.000011 -0.044473 -0.002376 0.003386 -0.000042 15 H 0.000000 -0.000564 -0.044488 -0.002379 0.387636 -0.024090 16 H -0.000561 -0.000005 -0.049759 0.002275 0.000553 0.001856 13 14 15 16 1 C -0.055846 0.001083 0.001083 -0.006388 2 H 0.000215 -0.000016 -0.000016 0.000398 3 C 0.093380 -0.010556 0.000187 -0.020994 4 H -0.021016 -0.000562 -0.000011 0.000959 5 C -0.018452 0.000187 -0.010543 0.000461 6 H 0.000187 0.000000 -0.000292 -0.000011 7 H -0.010548 -0.000292 0.000000 -0.000561 8 H 0.000460 -0.000011 -0.000564 -0.000005 9 C 0.438382 -0.044473 -0.044488 -0.049759 10 H -0.042365 -0.002376 -0.002379 0.002275 11 C -0.112890 0.003386 0.387636 0.000553 12 H 0.000551 -0.000042 -0.024090 0.001856 13 C 5.373221 0.387648 0.003387 0.397092 14 H 0.387648 0.471733 -0.000062 -0.024069 15 H 0.003387 -0.000062 0.471801 -0.000042 16 H 0.397092 -0.024069 -0.000042 0.474408 Mulliken charges: 1 1 C -0.225079 2 H 0.207344 3 C -0.433391 4 H 0.223845 5 C -0.433378 6 H 0.218403 7 H 0.218423 8 H 0.223844 9 C -0.225055 10 H 0.207341 11 C -0.433369 12 H 0.223835 13 C -0.433405 14 H 0.218424 15 H 0.218393 16 H 0.223827 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017735 3 C 0.008877 5 C 0.008868 9 C -0.017714 11 C 0.008859 13 C 0.008845 APT charges: 1 1 C -0.212483 2 H 0.027460 3 C 0.084255 4 H -0.009729 5 C 0.084196 6 H 0.018033 7 H 0.018028 8 H -0.009721 9 C -0.212478 10 H 0.027463 11 C 0.084215 12 H -0.009709 13 C 0.084170 14 H 0.018040 15 H 0.018002 16 H -0.009741 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185023 3 C 0.092554 5 C 0.092508 9 C -0.185015 11 C 0.092508 13 C 0.092468 Electronic spatial extent (au): = 569.8720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0002 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3747 YY= -35.6422 ZZ= -36.8760 XY= 0.0129 XZ= 2.0250 YZ= -0.0033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4104 YY= 3.3221 ZZ= 2.0883 XY= 0.0129 XZ= 2.0250 YZ= -0.0033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= 0.0008 ZZZ= 0.0002 XYY= -0.0009 XXY= 0.0040 XXZ= 0.0038 XZZ= -0.0023 YZZ= -0.0026 YYZ= 0.0002 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6241 YYYY= -308.2063 ZZZZ= -86.5026 XXXY= 0.0878 XXXZ= 13.2353 YYYX= 0.0252 YYYZ= -0.0187 ZZZX= 2.6545 ZZZY= -0.0056 XXYY= -111.4750 XXZZ= -73.4596 YYZZ= -68.8259 XXYZ= -0.0070 YYXZ= 4.0234 ZZXY= 0.0047 N-N= 2.317614480189D+02 E-N=-1.001863756920D+03 KE= 2.312266784731D+02 Exact polarizability: 64.158 0.014 70.940 5.801 -0.009 49.766 Approx polarizability: 63.862 0.011 69.190 7.399 -0.012 45.879 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 --- -817.9333 -1.8160 -0.0009 -0.0008 -0.0008 1.8304 Low frequencies --- 3.3859 209.6037 396.0173 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0455248 2.5581078 0.4527237 Diagonal vibrational hyperpolarizability: 0.0064807 0.0063791 -0.0025803 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 -- -817.9333 209.6037 396.0173 Red. masses -- 9.8873 2.2191 6.7657 Frc consts -- 3.8973 0.0574 0.6252 IR Inten -- 5.8560 1.5773 0.0000 Raman Activ -- 0.0001 0.0000 16.9272 Depolar (P) -- 0.4127 0.4465 0.3840 Depolar (U) -- 0.5843 0.6174 0.5549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 1 -0.20 -0.04 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 5 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 7 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.03 11 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 12 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 13 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.24 0.01 0.02 15 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 16 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.2047 422.0687 497.1394 Red. masses -- 4.3762 1.9979 1.8039 Frc consts -- 0.4531 0.2097 0.2627 IR Inten -- 0.0002 6.3553 0.0000 Raman Activ -- 17.2196 0.0005 3.8820 Depolar (P) -- 0.7500 0.7467 0.5424 Depolar (U) -- 0.8571 0.8550 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 5 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 6 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 13 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.03 0.28 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 16 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1310 574.8350 876.2004 Red. masses -- 1.5775 2.6370 1.6024 Frc consts -- 0.2592 0.5134 0.7248 IR Inten -- 1.2931 0.0000 171.3731 Raman Activ -- 0.0000 36.2066 0.0247 Depolar (P) -- 0.7418 0.7495 0.7229 Depolar (U) -- 0.8517 0.8568 0.8392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.35 0.00 0.19 3 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.03 -0.01 4 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.15 0.03 -0.03 5 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.03 -0.01 6 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.38 -0.03 0.12 7 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.38 0.03 0.12 8 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.15 -0.04 -0.03 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.14 0.00 -0.01 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.31 0.00 0.17 11 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 12 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.13 0.03 -0.03 13 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 14 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.34 -0.03 0.10 15 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.34 0.03 0.11 16 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.13 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.6655 905.2616 909.6678 Red. masses -- 1.3918 1.1815 1.1447 Frc consts -- 0.6302 0.5705 0.5581 IR Inten -- 0.4311 30.2204 0.0016 Raman Activ -- 9.7219 0.0001 0.7406 Depolar (P) -- 0.7223 0.7471 0.7500 Depolar (U) -- 0.8387 0.8552 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.40 0.00 -0.15 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.00 0.03 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 4 1 -0.13 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.19 0.07 5 6 0.00 -0.03 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 6 1 0.29 -0.02 -0.15 -0.42 -0.02 0.17 -0.20 0.11 0.25 7 1 0.29 0.02 -0.15 0.42 -0.02 -0.17 0.20 0.11 -0.25 8 1 -0.13 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 9 6 0.12 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.43 0.00 0.17 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 12 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 13 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 14 1 -0.32 0.02 0.16 -0.42 -0.02 0.16 0.21 -0.11 -0.26 15 1 -0.32 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.26 16 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.1778 1087.1673 1097.1108 Red. masses -- 1.2972 1.9466 1.2730 Frc consts -- 0.7939 1.3556 0.9028 IR Inten -- 3.4778 0.0000 38.3862 Raman Activ -- 0.0001 36.4014 0.0000 Depolar (P) -- 0.2324 0.1283 0.1817 Depolar (U) -- 0.3771 0.2274 0.3075 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 3 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 4 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 5 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 6 1 -0.01 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 7 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 8 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.24 -0.08 -0.05 9 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 -0.20 0.00 -0.33 0.00 0.18 0.42 0.00 -0.16 11 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 12 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 13 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 14 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 -0.11 0.14 0.20 15 1 0.01 0.15 -0.22 0.14 0.22 -0.28 -0.12 -0.14 0.20 16 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4099 1135.3550 1137.3019 Red. masses -- 1.0524 1.7031 1.0261 Frc consts -- 0.7604 1.2935 0.7820 IR Inten -- 0.0000 4.2853 2.7783 Raman Activ -- 3.5591 0.0000 0.0000 Depolar (P) -- 0.7500 0.7451 0.7313 Depolar (U) -- 0.8571 0.8539 0.8448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 3 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 4 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 5 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 6 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 7 1 0.26 -0.16 0.10 -0.31 0.27 -0.09 -0.24 0.12 -0.06 8 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 9 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 11 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 12 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 13 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 14 1 0.26 0.16 0.10 -0.31 -0.26 -0.10 0.24 0.12 0.06 15 1 -0.26 0.16 -0.10 -0.31 0.27 -0.10 -0.24 0.12 -0.06 16 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.9419 1221.9816 1247.3656 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9863 12.6058 7.7148 Depolar (P) -- 0.6644 0.0863 0.7500 Depolar (U) -- 0.7984 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 0.00 2 1 -0.20 0.00 0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 3 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 4 1 0.16 -0.01 -0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 5 6 -0.03 0.06 0.02 0.03 0.03 0.04 0.07 0.01 -0.02 6 1 0.40 0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 7 1 0.40 -0.20 0.00 0.04 -0.02 0.01 0.34 -0.07 -0.09 8 1 0.16 0.01 -0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 9 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 0.00 10 1 0.20 0.00 -0.04 0.28 0.00 -0.07 0.00 0.01 0.00 11 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 12 1 -0.16 0.01 0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 13 6 0.03 -0.06 -0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 14 1 -0.40 -0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 15 1 -0.40 0.20 0.00 -0.03 0.02 -0.01 -0.34 0.07 0.09 16 1 -0.16 -0.01 0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1520 1367.7983 1391.5416 Red. masses -- 1.3422 1.4595 1.8721 Frc consts -- 1.2698 1.6087 2.1359 IR Inten -- 6.1985 2.9394 0.0000 Raman Activ -- 0.0000 0.0000 23.8919 Depolar (P) -- 0.3793 0.3161 0.2106 Depolar (U) -- 0.5500 0.4804 0.3480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 -0.40 0.08 0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 5 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 6 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 -0.40 -0.08 0.07 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 12 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 13 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8238 1414.4057 1575.2019 Red. masses -- 1.3655 1.9621 1.4009 Frc consts -- 1.6036 2.3126 2.0480 IR Inten -- 0.0001 1.1724 4.9097 Raman Activ -- 26.1152 0.0020 0.0000 Depolar (P) -- 0.7500 0.7356 0.5720 Depolar (U) -- 0.8571 0.8476 0.7278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 4 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 5 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 6 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 7 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.08 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 12 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 13 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 14 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 15 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9609 1677.7187 1679.4748 Red. masses -- 1.2442 1.4320 1.2231 Frc consts -- 1.8907 2.3749 2.0327 IR Inten -- 0.0000 0.1984 11.5320 Raman Activ -- 18.3241 0.0013 0.0009 Depolar (P) -- 0.7500 0.7490 0.7465 Depolar (U) -- 0.8571 0.8565 0.8548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 4 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 5 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 6 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 7 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 8 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 9 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 12 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 -0.07 -0.32 -0.05 13 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 14 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 15 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 16 1 0.08 -0.26 0.01 0.11 -0.34 0.03 -0.07 0.32 -0.04 31 32 33 A A A Frequencies -- 1680.7218 1731.9799 3299.1327 Red. masses -- 1.2186 2.5162 1.0604 Frc consts -- 2.0281 4.4471 6.8002 IR Inten -- 0.0006 0.0000 18.7612 Raman Activ -- 18.7493 3.3294 0.5683 Depolar (P) -- 0.7470 0.7500 0.7496 Depolar (U) -- 0.8552 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 3 6 0.01 -0.05 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 4 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.22 5 6 0.01 0.06 0.03 0.02 0.11 0.03 -0.01 0.03 0.01 6 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.12 -0.35 0.18 7 1 -0.06 0.15 -0.32 0.03 -0.02 0.22 0.10 0.29 0.15 8 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.29 9 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 11 6 -0.01 0.06 -0.03 0.02 -0.12 0.03 -0.01 -0.03 0.01 12 1 -0.08 -0.33 -0.05 0.04 0.32 0.06 -0.05 0.01 -0.29 13 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 14 1 0.06 0.15 0.33 0.03 0.02 0.22 0.10 -0.28 0.15 15 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.12 0.36 0.18 16 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.22 34 35 36 A A A Frequencies -- 3299.6265 3303.9506 3305.9894 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7925 6.8390 6.8071 IR Inten -- 0.2239 0.0195 42.1651 Raman Activ -- 48.2031 149.5404 0.0608 Depolar (P) -- 0.7499 0.2672 0.2813 Depolar (U) -- 0.8571 0.4217 0.4391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.01 0.00 -0.03 0.14 0.00 0.36 0.00 0.00 0.01 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 -0.06 0.01 -0.35 0.04 -0.01 0.22 0.06 -0.02 0.34 5 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 6 1 -0.10 0.28 -0.15 -0.10 0.30 -0.16 0.11 -0.31 0.16 7 1 0.12 0.36 0.19 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 8 1 0.05 0.01 0.29 0.04 0.01 0.24 -0.05 -0.01 -0.33 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.01 0.00 -0.03 -0.14 0.00 -0.36 0.00 0.00 -0.01 11 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 12 1 0.05 -0.01 0.29 -0.04 0.01 -0.23 0.05 -0.01 0.33 13 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 14 1 0.12 -0.35 0.18 0.10 -0.29 0.15 0.11 -0.32 0.17 15 1 -0.10 -0.29 -0.15 0.10 0.30 0.16 -0.11 -0.30 -0.16 16 1 -0.06 -0.01 -0.34 -0.04 -0.01 -0.23 -0.06 -0.02 -0.34 37 38 39 A A A Frequencies -- 3316.9109 3319.4829 3372.4295 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0510 7.0354 7.4690 IR Inten -- 26.5406 0.0025 6.2162 Raman Activ -- 0.0320 319.6156 0.0137 Depolar (P) -- 0.1298 0.1418 0.7172 Depolar (U) -- 0.2297 0.2484 0.8353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 4 1 -0.04 0.01 -0.22 -0.04 0.01 -0.26 0.06 -0.03 0.36 5 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 6 1 0.02 -0.08 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 7 1 0.02 0.08 0.04 0.04 0.12 0.06 0.10 0.29 0.14 8 1 -0.04 -0.01 -0.22 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.23 0.00 0.57 -0.21 0.00 -0.53 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.37 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 15 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 16 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.0660 3378.4212 3382.9459 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4935 7.4885 7.4991 IR Inten -- 0.0011 0.0055 43.3108 Raman Activ -- 124.5772 93.2559 0.0111 Depolar (P) -- 0.6444 0.7493 0.7489 Depolar (U) -- 0.7837 0.8567 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 1 0.06 -0.03 0.37 -0.05 0.02 -0.35 -0.06 0.03 -0.37 5 6 -0.01 0.02 -0.04 -0.01 0.02 -0.05 0.01 -0.02 0.04 6 1 0.09 -0.26 0.13 0.10 -0.30 0.14 -0.09 0.27 -0.13 7 1 0.10 0.30 0.15 -0.09 -0.26 -0.12 -0.09 -0.27 -0.13 8 1 0.05 0.03 0.32 0.06 0.03 0.40 -0.06 -0.03 -0.36 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 11 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 12 1 -0.06 0.03 -0.37 0.05 -0.02 0.36 -0.06 0.03 -0.36 13 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 14 1 -0.09 0.27 -0.13 -0.10 0.29 -0.14 -0.09 0.27 -0.13 15 1 -0.10 -0.30 -0.14 0.09 0.26 0.13 -0.09 -0.26 -0.13 16 1 -0.05 -0.03 -0.33 -0.06 -0.03 -0.39 -0.06 -0.03 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 -- 393.12560 447.40116 730.13799 X 0.99990 0.00091 0.01381 Y -0.00091 1.00000 -0.00002 Z -0.01381 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19359 0.11863 Rotational constants (GHZ): 4.59075 4.03383 2.47178 1 imaginary frequencies ignored. Zero-point vibrational energy 400709.2 (Joules/Mol) 95.77179 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.57 569.78 603.14 607.26 715.27 (Kelvin) 759.86 827.06 1260.66 1261.32 1302.47 1308.81 1466.37 1564.19 1578.50 1593.31 1633.52 1636.32 1676.09 1758.16 1794.68 1823.15 1967.95 2002.12 2031.30 2035.01 2266.36 2310.62 2413.86 2416.39 2418.18 2491.93 4746.71 4747.42 4753.64 4756.58 4772.29 4775.99 4852.17 4860.28 4860.79 4867.30 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.886 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813782D-57 -57.089492 -131.453413 Total V=0 0.129311D+14 13.111634 30.190653 Vib (Bot) 0.217044D-69 -69.663452 -160.406027 Vib (Bot) 1 0.947730D+00 -0.023315 -0.053685 Vib (Bot) 2 0.451380D+00 -0.345457 -0.795445 Vib (Bot) 3 0.419118D+00 -0.377664 -0.869604 Vib (Bot) 4 0.415362D+00 -0.381573 -0.878604 Vib (Bot) 5 0.331436D+00 -0.479600 -1.104320 Vib (Bot) 6 0.303347D+00 -0.518060 -1.192876 Vib (Bot) 7 0.266458D+00 -0.574370 -1.322537 Vib (V=0) 0.344884D+01 0.537673 1.238039 Vib (V=0) 1 0.157154D+01 0.196325 0.452055 Vib (V=0) 2 0.117361D+01 0.069522 0.160081 Vib (V=0) 3 0.115243D+01 0.061613 0.141869 Vib (V=0) 4 0.115002D+01 0.060705 0.139779 Vib (V=0) 5 0.109987D+01 0.041343 0.095196 Vib (V=0) 6 0.108482D+01 0.035359 0.081418 Vib (V=0) 7 0.106657D+01 0.027989 0.064447 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128281D+06 5.108163 11.761980 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005337 0.000026672 0.000029572 2 1 -0.000011254 0.000001137 0.000002765 3 6 -0.000022630 -0.000029301 -0.000024184 4 1 0.000009291 0.000010470 -0.000004276 5 6 0.000003334 0.000019444 -0.000018878 6 1 0.000011714 -0.000005189 0.000000160 7 1 -0.000004135 -0.000000854 0.000002515 8 1 0.000012291 -0.000002115 -0.000005844 9 6 -0.000066908 0.000012519 -0.000030323 10 1 0.000005128 -0.000001441 0.000001190 11 6 -0.000029226 0.000001283 0.000050140 12 1 0.000030302 -0.000007357 -0.000004301 13 6 0.000013267 -0.000016101 -0.000001097 14 1 0.000011103 0.000007164 0.000005747 15 1 0.000019438 -0.000012004 -0.000003625 16 1 0.000023621 -0.000004327 0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066908 RMS 0.000018676 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033878 RMS 0.000009700 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 --- -0.06555 0.00565 0.01067 0.01368 0.01506 Eigenvalues --- 0.02022 0.02738 0.02834 0.03364 0.03826 Eigenvalues --- 0.04747 0.04932 0.05458 0.06221 0.06305 Eigenvalues --- 0.06673 0.06695 0.07032 0.07154 0.08209 Eigenvalues --- 0.08513 0.09668 0.10986 0.11909 0.13983 Eigenvalues --- 0.14811 0.17009 0.17710 0.35562 0.36320 Eigenvalues --- 0.38855 0.38931 0.39083 0.39185 0.39258 Eigenvalues --- 0.39603 0.39702 0.39747 0.39819 0.46689 Eigenvalues --- 0.51504 0.54416 Eigenvectors required to have negative eigenvalues: R6 R9 R10 D35 D32 1 0.55533 -0.45275 -0.22674 -0.18655 -0.16647 R12 R2 R13 R3 D37 1 0.14584 -0.14551 -0.14521 0.13893 -0.11889 Angle between quadratic step and forces= 66.22 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036807 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62538 0.00001 0.00000 -0.00004 -0.00004 2.62534 R3 2.62534 -0.00003 0.00000 0.00000 0.00000 2.62534 R4 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R5 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R6 3.81793 -0.00001 0.00000 0.00013 0.00013 3.81806 R7 2.03336 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R8 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R9 3.81828 0.00002 0.00000 -0.00022 -0.00022 3.81806 R10 4.64340 0.00000 0.00000 -0.00009 -0.00009 4.64331 R11 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R12 2.62533 -0.00002 0.00000 0.00000 0.00000 2.62534 R13 2.62530 0.00003 0.00000 0.00004 0.00004 2.62534 R14 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R15 2.03340 -0.00002 0.00000 -0.00006 -0.00006 2.03333 R16 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R17 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A2 2.06296 -0.00001 0.00000 -0.00013 -0.00013 2.06283 A3 2.10310 0.00000 0.00000 0.00004 0.00004 2.10314 A4 2.07480 -0.00001 0.00000 -0.00005 -0.00005 2.07474 A5 2.07706 0.00001 0.00000 0.00001 0.00001 2.07707 A6 1.77744 0.00001 0.00000 0.00018 0.00018 1.77762 A7 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A8 1.68313 0.00001 0.00000 0.00003 0.00003 1.68316 A9 1.75539 -0.00001 0.00000 -0.00011 -0.00011 1.75528 A10 2.07713 0.00000 0.00000 -0.00006 -0.00006 2.07707 A11 2.07483 0.00000 0.00000 -0.00009 -0.00009 2.07474 A12 1.77776 -0.00001 0.00000 -0.00014 -0.00014 1.77762 A13 2.22242 -0.00001 0.00000 -0.00014 -0.00014 2.22228 A14 1.98645 0.00000 0.00000 0.00006 0.00006 1.98651 A15 1.75522 0.00001 0.00000 0.00006 0.00006 1.75528 A16 1.51987 0.00001 0.00000 -0.00006 -0.00006 1.51981 A17 1.68292 0.00000 0.00000 0.00024 0.00024 1.68316 A18 1.43528 0.00001 0.00000 0.00041 0.00041 1.43568 A19 2.06285 0.00000 0.00000 -0.00003 -0.00003 2.06283 A20 2.06296 0.00000 0.00000 -0.00013 -0.00013 2.06283 A21 2.10305 0.00000 0.00000 0.00010 0.00010 2.10314 A22 1.77746 0.00002 0.00000 0.00016 0.00016 1.77762 A23 1.68332 -0.00002 0.00000 -0.00016 -0.00016 1.68316 A24 2.07495 -0.00001 0.00000 -0.00021 -0.00021 2.07474 A25 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A26 1.98637 0.00001 0.00000 0.00015 0.00015 1.98651 A27 1.77749 0.00000 0.00000 0.00013 0.00013 1.77762 A28 1.75539 0.00000 0.00000 -0.00010 -0.00010 1.75528 A29 1.68349 -0.00002 0.00000 -0.00033 -0.00033 1.68316 A30 2.07713 0.00000 0.00000 -0.00005 -0.00005 2.07707 A31 2.07450 0.00001 0.00000 0.00025 0.00025 2.07474 A32 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98651 D1 2.87115 0.00000 0.00000 -0.00011 -0.00011 2.87103 D2 0.31555 0.00001 0.00000 0.00001 0.00001 0.31556 D3 -1.59226 0.00001 0.00000 0.00002 0.00002 -1.59224 D4 -0.62470 -0.00001 0.00000 -0.00034 -0.00034 -0.62503 D5 3.10290 0.00000 0.00000 -0.00021 -0.00021 3.10268 D6 1.19508 0.00001 0.00000 -0.00020 -0.00020 1.19487 D7 -0.31525 0.00000 0.00000 -0.00031 -0.00031 -0.31556 D8 -2.87086 0.00000 0.00000 -0.00017 -0.00017 -2.87103 D9 1.59259 0.00000 0.00000 -0.00035 -0.00035 1.59224 D10 1.61289 0.00000 0.00000 -0.00058 -0.00058 1.61230 D11 -3.10257 0.00000 0.00000 -0.00012 -0.00012 -3.10268 D12 0.62501 0.00000 0.00000 0.00002 0.00002 0.62503 D13 -1.19472 0.00001 0.00000 -0.00015 -0.00015 -1.19487 D14 -1.17443 0.00000 0.00000 -0.00039 -0.00039 -1.17482 D15 -0.96012 0.00001 0.00000 0.00062 0.00062 -0.95950 D16 -3.10520 0.00001 0.00000 0.00066 0.00066 -3.10453 D17 1.15758 0.00001 0.00000 0.00081 0.00081 1.15839 D18 1.15777 0.00000 0.00000 0.00062 0.00062 1.15839 D19 -0.98731 0.00000 0.00000 0.00066 0.00066 -0.98664 D20 -3.00771 0.00001 0.00000 0.00081 0.00081 -3.00690 D21 -3.10512 0.00000 0.00000 0.00058 0.00058 -3.10453 D22 1.03299 0.00000 0.00000 0.00063 0.00063 1.03362 D23 -0.98742 0.00001 0.00000 0.00077 0.00077 -0.98664 D24 0.95917 0.00000 0.00000 0.00033 0.00033 0.95950 D25 -1.15895 0.00001 0.00000 0.00056 0.00056 -1.15839 D26 3.10429 -0.00001 0.00000 0.00024 0.00024 3.10453 D27 0.98617 0.00001 0.00000 0.00047 0.00047 0.98664 D28 -1.15877 0.00000 0.00000 0.00038 0.00038 -1.15839 D29 3.00629 0.00001 0.00000 0.00061 0.00061 3.00690 D30 1.59236 0.00000 0.00000 -0.00012 -0.00012 1.59224 D31 -2.87075 -0.00001 0.00000 -0.00029 -0.00029 -2.87103 D32 -0.31523 0.00000 0.00000 -0.00033 -0.00033 -0.31556 D33 -1.19497 0.00002 0.00000 0.00010 0.00010 -1.19487 D34 0.62510 0.00000 0.00000 -0.00007 -0.00007 0.62503 D35 -3.10257 0.00001 0.00000 -0.00012 -0.00012 -3.10268 D36 -1.59180 -0.00001 0.00000 -0.00044 -0.00044 -1.59224 D37 0.31607 -0.00001 0.00000 -0.00050 -0.00050 0.31556 D38 2.87126 0.00001 0.00000 -0.00022 -0.00022 2.87103 D39 1.19552 -0.00002 0.00000 -0.00064 -0.00064 1.19487 D40 3.10338 -0.00002 0.00000 -0.00070 -0.00070 3.10268 D41 -0.62461 0.00000 0.00000 -0.00042 -0.00042 -0.62503 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001292 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-5.592973D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,7) 1.076 -DE/DX = 0.0 ! ! R6 R(3,13) 2.0204 -DE/DX = 0.0 ! ! R7 R(5,6) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(5,11) 2.0205 -DE/DX = 0.0 ! ! R10 R(5,15) 2.4572 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R13 R(9,13) 1.3892 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R15 R(11,15) 1.076 -DE/DX = 0.0 ! ! R16 R(13,14) 1.076 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1901 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.1987 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.4987 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8772 -DE/DX = 0.0 ! ! A5 A(1,3,7) 119.007 -DE/DX = 0.0 ! ! A6 A(1,3,13) 101.8398 -DE/DX = 0.0 ! ! A7 A(4,3,7) 113.8199 -DE/DX = 0.0 ! ! A8 A(4,3,13) 96.4362 -DE/DX = 0.0 ! ! A9 A(7,3,13) 100.5767 -DE/DX = 0.0 ! ! A10 A(1,5,6) 119.011 -DE/DX = 0.0 ! ! A11 A(1,5,8) 118.879 -DE/DX = 0.0 ! ! A12 A(1,5,11) 101.8581 -DE/DX = 0.0 ! ! A13 A(1,5,15) 127.3352 -DE/DX = 0.0 ! ! A14 A(6,5,8) 113.8155 -DE/DX = 0.0 ! ! A15 A(6,5,11) 100.5668 -DE/DX = 0.0 ! ! A16 A(6,5,15) 87.082 -DE/DX = 0.0 ! ! A17 A(8,5,11) 96.424 -DE/DX = 0.0 ! ! A18 A(8,5,15) 82.2353 -DE/DX = 0.0 ! ! A19 A(10,9,11) 118.1928 -DE/DX = 0.0 ! ! A20 A(10,9,13) 118.1988 -DE/DX = 0.0 ! ! A21 A(11,9,13) 120.4957 -DE/DX = 0.0 ! ! A22 A(5,11,9) 101.8411 -DE/DX = 0.0 ! ! A23 A(5,11,12) 96.4472 -DE/DX = 0.0 ! ! A24 A(9,11,12) 118.8861 -DE/DX = 0.0 ! ! A25 A(9,11,15) 119.0069 -DE/DX = 0.0 ! ! A26 A(12,11,15) 113.8104 -DE/DX = 0.0 ! ! A27 A(3,13,9) 101.8428 -DE/DX = 0.0 ! ! A28 A(3,13,14) 100.5763 -DE/DX = 0.0 ! ! A29 A(3,13,16) 96.4568 -DE/DX = 0.0 ! ! A30 A(9,13,14) 119.0105 -DE/DX = 0.0 ! ! A31 A(9,13,16) 118.8599 -DE/DX = 0.0 ! ! A32 A(14,13,16) 113.8209 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.5046 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 18.0799 -DE/DX = 0.0 ! ! D3 D(2,1,3,13) -91.23 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) -35.7924 -DE/DX = 0.0 ! ! D5 D(5,1,3,7) 177.7829 -DE/DX = 0.0 ! ! D6 D(5,1,3,13) 68.473 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) -18.0628 -DE/DX = 0.0 ! ! D8 D(2,1,5,8) -164.4884 -DE/DX = 0.0 ! ! D9 D(2,1,5,11) 91.2488 -DE/DX = 0.0 ! ! D10 D(2,1,5,15) 92.4116 -DE/DX = 0.0 ! ! D11 D(3,1,5,6) -177.764 -DE/DX = 0.0 ! ! D12 D(3,1,5,8) 35.8103 -DE/DX = 0.0 ! ! D13 D(3,1,5,11) -68.4525 -DE/DX = 0.0 ! ! D14 D(3,1,5,15) -67.2897 -DE/DX = 0.0 ! ! D15 D(1,3,13,9) -55.0107 -DE/DX = 0.0 ! ! D16 D(1,3,13,14) -177.9148 -DE/DX = 0.0 ! ! D17 D(1,3,13,16) 66.3246 -DE/DX = 0.0 ! ! D18 D(4,3,13,9) 66.3356 -DE/DX = 0.0 ! ! D19 D(4,3,13,14) -56.5684 -DE/DX = 0.0 ! ! D20 D(4,3,13,16) -172.3291 -DE/DX = 0.0 ! ! D21 D(7,3,13,9) -177.9101 -DE/DX = 0.0 ! ! D22 D(7,3,13,14) 59.1859 -DE/DX = 0.0 ! ! D23 D(7,3,13,16) -56.5747 -DE/DX = 0.0 ! ! D24 D(1,5,11,9) 54.9564 -DE/DX = 0.0 ! ! D25 D(1,5,11,12) -66.4032 -DE/DX = 0.0 ! ! D26 D(6,5,11,9) 177.8629 -DE/DX = 0.0 ! ! D27 D(6,5,11,12) 56.5033 -DE/DX = 0.0 ! ! D28 D(8,5,11,9) -66.3928 -DE/DX = 0.0 ! ! D29 D(8,5,11,12) 172.2477 -DE/DX = 0.0 ! ! D30 D(10,9,11,5) 91.2357 -DE/DX = 0.0 ! ! D31 D(10,9,11,12) -164.4817 -DE/DX = 0.0 ! ! D32 D(10,9,11,15) -18.0614 -DE/DX = 0.0 ! ! D33 D(13,9,11,5) -68.467 -DE/DX = 0.0 ! ! D34 D(13,9,11,12) 35.8156 -DE/DX = 0.0 ! ! D35 D(13,9,11,15) -177.7641 -DE/DX = 0.0 ! ! D36 D(10,9,13,3) -91.2035 -DE/DX = 0.0 ! ! D37 D(10,9,13,14) 18.1093 -DE/DX = 0.0 ! ! D38 D(10,9,13,16) 164.5108 -DE/DX = 0.0 ! ! D39 D(11,9,13,3) 68.498 -DE/DX = 0.0 ! ! D40 D(11,9,13,14) 177.8108 -DE/DX = 0.0 ! ! D41 D(11,9,13,16) -35.7877 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RHF|3-21G|C6H10|AO2013|24-Nov-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.949737873,0.9773863064,-0.462317319|H,1.131 0877825,1.1579850618,-1.5072817044|C,1.562683499,-0.1196058261,0.13016 39768|H,1.6021189702,-0.1755782674,1.2022222883|C,-0.1691402262,1.5596 78712,0.1200156716|H,-0.64654567,2.385422345,-0.3779990562|H,2.4059029 668,-0.5739985642,-0.3600194883|H,-0.2326634973,1.6039199216,1.1914679 694|C,-0.9508664201,-0.9773338844,0.4622920064|H,-1.1316421094,-1.1579 748555,1.5073429581|C,-1.5642127968,0.1195655965,-0.1298893321|H,-1.60 46010876,0.1754799991,-1.201907219|C,0.1677661664,-1.5594585865,-0.120 6360209|H,0.6450797263,-2.3856244116,0.3767304658|H,-2.4070677824,0.57 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 15:38:25 2015.