Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5532. 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 15-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\chair TS\freezecoordinate_Chait_o ptmodredun5.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt=(calcall,ts) rhf/3-21g geom=connectivity genchk ----------------------------------------------------- 1/5=1,10=4,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20/3(-9); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.07048 1.20843 0.25363 C -1.44087 -0.00067 -0.30499 C -1.07315 -1.20793 0.25354 H -1.35936 2.12904 -0.21875 H -0.89805 1.27606 1.31058 H -1.80356 -0.00038 -1.31803 H -1.35847 -2.12927 -0.21937 H -0.89523 -1.27535 1.30936 C 1.07026 1.20842 -0.25353 C 1.4411 -0.00059 0.30485 C 1.07306 -1.2078 -0.25343 H 1.3596 2.12912 0.2185 H 0.89711 1.27592 -1.31034 H 1.80449 -0.00016 1.31764 H 1.35885 -2.12909 0.21928 H 0.89509 -1.27516 -1.30925 Add virtual bond connecting atoms C9 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and C3 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3825 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0731 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3801 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.076 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0728 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.2053 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3824 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.073 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.38 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.076 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0728 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.9844 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.7481 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 99.6454 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 114.9809 calculate D2E/DX2 analytically ! ! A5 A(4,1,9) 99.2239 calculate D2E/DX2 analytically ! ! A6 A(5,1,9) 94.0543 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.0164 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 118.0669 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 118.1035 calculate D2E/DX2 analytically ! ! A10 A(2,3,7) 120.0896 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 119.8315 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 99.5682 calculate D2E/DX2 analytically ! ! A13 A(7,3,8) 115.0497 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 99.0524 calculate D2E/DX2 analytically ! ! A15 A(8,3,11) 93.7179 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 99.6671 calculate D2E/DX2 analytically ! ! A17 A(1,9,12) 99.2518 calculate D2E/DX2 analytically ! ! A18 A(1,9,13) 94.0155 calculate D2E/DX2 analytically ! ! A19 A(10,9,12) 119.9852 calculate D2E/DX2 analytically ! ! A20 A(10,9,13) 119.744 calculate D2E/DX2 analytically ! ! A21 A(12,9,13) 114.9785 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 122.0124 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 118.063 calculate D2E/DX2 analytically ! ! A24 A(11,10,14) 118.1116 calculate D2E/DX2 analytically ! ! A25 A(3,11,10) 99.59 calculate D2E/DX2 analytically ! ! A26 A(3,11,15) 99.0739 calculate D2E/DX2 analytically ! ! A27 A(3,11,16) 93.7146 calculate D2E/DX2 analytically ! ! A28 A(10,11,15) 120.0846 calculate D2E/DX2 analytically ! ! A29 A(10,11,16) 119.8211 calculate D2E/DX2 analytically ! ! A30 A(15,11,16) 115.0471 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 178.8576 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 14.4895 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -28.1017 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 167.5302 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) 72.2524 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -92.1157 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -54.9629 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,12) -177.7423 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,13) 66.1327 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,10) -177.7262 calculate D2E/DX2 analytically ! ! D11 D(4,1,9,12) 59.4944 calculate D2E/DX2 analytically ! ! D12 D(4,1,9,13) -56.6306 calculate D2E/DX2 analytically ! ! D13 D(5,1,9,10) 66.1424 calculate D2E/DX2 analytically ! ! D14 D(5,1,9,12) -56.637 calculate D2E/DX2 analytically ! ! D15 D(5,1,9,13) -172.762 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -178.553 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) 27.7627 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) -72.1686 calculate D2E/DX2 analytically ! ! D19 D(6,2,3,7) -14.1904 calculate D2E/DX2 analytically ! ! D20 D(6,2,3,8) -167.8747 calculate D2E/DX2 analytically ! ! D21 D(6,2,3,11) 92.1941 calculate D2E/DX2 analytically ! ! D22 D(2,3,11,10) 54.9681 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,15) 177.775 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,16) -66.1211 calculate D2E/DX2 analytically ! ! D25 D(7,3,11,10) 177.7673 calculate D2E/DX2 analytically ! ! D26 D(7,3,11,15) -59.4258 calculate D2E/DX2 analytically ! ! D27 D(7,3,11,16) 56.678 calculate D2E/DX2 analytically ! ! D28 D(8,3,11,10) -66.1288 calculate D2E/DX2 analytically ! ! D29 D(8,3,11,15) 56.6781 calculate D2E/DX2 analytically ! ! D30 D(8,3,11,16) 172.7819 calculate D2E/DX2 analytically ! ! D31 D(1,9,10,11) 72.2194 calculate D2E/DX2 analytically ! ! D32 D(1,9,10,14) -92.1501 calculate D2E/DX2 analytically ! ! D33 D(12,9,10,11) 178.8727 calculate D2E/DX2 analytically ! ! D34 D(12,9,10,14) 14.5033 calculate D2E/DX2 analytically ! ! D35 D(13,9,10,11) -28.1008 calculate D2E/DX2 analytically ! ! D36 D(13,9,10,14) 167.5298 calculate D2E/DX2 analytically ! ! D37 D(9,10,11,3) -72.1356 calculate D2E/DX2 analytically ! ! D38 D(9,10,11,15) -178.5585 calculate D2E/DX2 analytically ! ! D39 D(9,10,11,16) 27.8023 calculate D2E/DX2 analytically ! ! D40 D(14,10,11,3) 92.2266 calculate D2E/DX2 analytically ! ! D41 D(14,10,11,15) -14.1963 calculate D2E/DX2 analytically ! ! D42 D(14,10,11,16) -167.8355 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 -1.070482 1.208434 0.253629 2 6 0 -1.440871 -0.000670 -0.304989 3 6 0 -1.073153 -1.207927 0.253537 4 1 0 -1.359358 2.129039 -0.218753 5 1 0 -0.898047 1.276064 1.310582 6 1 0 -1.803558 -0.000380 -1.318034 7 1 0 -1.358468 -2.129270 -0.219365 8 1 0 -0.895229 -1.275349 1.309361 9 6 0 1.070259 1.208424 -0.253534 10 6 0 1.441104 -0.000585 0.304853 11 6 0 1.073064 -1.207799 -0.253431 12 1 0 1.359599 2.129118 0.218496 13 1 0 0.897111 1.275922 -1.310336 14 1 0 1.804487 -0.000155 1.317639 15 1 0 1.358852 -2.129093 0.219275 16 1 0 0.895086 -1.275158 -1.309253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382452 0.000000 3 C 2.416362 1.380086 0.000000 4 H 1.074294 2.133012 3.382353 0.000000 5 H 1.073060 2.129502 2.705220 1.810867 0.000000 6 H 2.113943 1.076012 2.112226 2.437244 3.059229 7 H 3.383331 2.131915 1.074204 4.258309 3.761519 8 H 2.704526 2.128064 1.072831 3.760373 2.551415 9 C 2.199997 2.787531 3.269570 2.598419 2.515007 10 C 2.787905 2.945791 2.789587 3.556972 2.848324 11 C 3.269569 2.789209 2.205281 4.129451 3.535674 12 H 2.598882 3.557059 4.129816 2.753891 2.649022 13 H 2.514351 2.847204 3.535130 2.647832 3.176760 14 H 3.295186 3.628398 3.297247 4.111433 2.988725 15 H 4.128187 3.555768 2.600840 5.070722 4.228432 16 H 3.531896 2.844215 2.514120 4.226141 4.072787 6 7 8 9 10 6 H 0.000000 7 H 2.436668 0.000000 8 H 3.058400 1.811291 0.000000 9 C 3.294418 4.127964 3.531984 0.000000 10 C 3.627891 3.555799 2.844734 1.382398 0.000000 11 C 3.296391 2.600503 2.514172 2.416225 1.380036 12 H 4.111113 5.070846 4.226657 1.074340 2.133011 13 H 2.987075 4.227669 4.072380 1.073018 2.129374 14 H 4.468194 4.110936 2.985742 2.113844 1.076003 15 H 4.110423 2.752496 2.645382 3.383172 2.131815 16 H 2.984596 2.644970 3.172123 2.704331 2.127912 11 12 13 14 15 11 C 0.000000 12 H 3.382282 0.000000 13 H 2.704973 1.810847 0.000000 14 H 2.112261 2.437180 3.059078 0.000000 15 H 1.074201 4.258211 3.761255 2.436672 0.000000 16 H 1.072834 3.760171 2.551081 3.058301 1.811265 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 1.070482 1.208434 -0.253629 2 6 0 1.440871 -0.000670 0.304989 3 6 0 1.073153 -1.207927 -0.253537 4 1 0 1.359357 2.129039 0.218753 5 1 0 0.898047 1.276064 -1.310582 6 1 0 1.803558 -0.000380 1.318034 7 1 0 1.358469 -2.129270 0.219365 8 1 0 0.895229 -1.275349 -1.309361 9 6 0 -1.070259 1.208424 0.253534 10 6 0 -1.441104 -0.000585 -0.304853 11 6 0 -1.073064 -1.207799 0.253431 12 1 0 -1.359600 2.129118 -0.218496 13 1 0 -0.897111 1.275922 1.310336 14 1 0 -1.804487 -0.000155 -1.317639 15 1 0 -1.358851 -2.129093 -0.219275 16 1 0 -0.895086 -1.275158 1.309253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5608033 3.6584169 2.3276013 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 227.6524583965 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= 1.10D-02 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724521. 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) = -231.615075611 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0022 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=4700449. 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= 2.95D+01 4.32D+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= 3.11D+00 5.73D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 2.31D-01 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.55D-03 1.98D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.16D-05 3.47D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.93D-06 7.06D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.83D-07 2.01D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.60D-08 4.41D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D-10 4.50D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 6.14D-12 4.82D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.16D-13 9.62D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 31 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= 1.55D+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=4700817. 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= 4.64D-02 8.70D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-05 1.43D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-07 6.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-09 5.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-12 5.17D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-14 2.48D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 64.74 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 -11.16981 -11.16978 -11.16924 -11.15296 Alpha occ. eigenvalues -- -11.15292 -1.08940 -1.03954 -0.93989 -0.87956 Alpha occ. eigenvalues -- -0.75804 -0.74716 -0.65308 -0.63698 -0.60331 Alpha occ. eigenvalues -- -0.57896 -0.52962 -0.51259 -0.50415 -0.49610 Alpha occ. eigenvalues -- -0.47959 -0.30303 -0.30012 Alpha virt. eigenvalues -- 0.15742 0.16923 0.28178 0.28797 0.31316 Alpha virt. eigenvalues -- 0.31951 0.32723 0.32984 0.37693 0.38183 Alpha virt. eigenvalues -- 0.38739 0.38748 0.41749 0.53958 0.53999 Alpha virt. eigenvalues -- 0.58242 0.58652 0.87507 0.88080 0.88581 Alpha virt. eigenvalues -- 0.93205 0.98220 0.99677 1.06190 1.07148 Alpha virt. eigenvalues -- 1.07219 1.08336 1.11610 1.13259 1.18281 Alpha virt. eigenvalues -- 1.24264 1.30027 1.30339 1.31625 1.33885 Alpha virt. eigenvalues -- 1.34745 1.38105 1.40386 1.41074 1.43290 Alpha virt. eigenvalues -- 1.46193 1.51040 1.60778 1.64756 1.65657 Alpha virt. eigenvalues -- 1.75792 1.86253 1.97197 2.23255 2.26190 Alpha virt. eigenvalues -- 2.66028 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303069 0.439479 -0.105818 0.389627 0.396918 -0.040846 2 C 0.439479 5.272314 0.443123 -0.046103 -0.051602 0.405872 3 C -0.105818 0.443123 5.303460 0.003065 0.000602 -0.040977 4 H 0.389627 -0.046103 0.003065 0.471178 -0.023638 -0.002139 5 H 0.396918 -0.051602 0.000602 -0.023638 0.469874 0.002191 6 H -0.040846 0.405872 -0.040977 -0.002139 0.002191 0.464224 7 H 0.003053 -0.046188 0.389821 -0.000058 -0.000016 -0.002137 8 H 0.000577 -0.051694 0.397235 -0.000016 0.001808 0.002197 9 C 0.099075 -0.036222 -0.016817 -0.006659 -0.011804 0.000140 10 C -0.036180 -0.038267 -0.035843 0.000510 -0.003673 0.000026 11 C -0.016821 -0.035882 0.093761 0.000124 0.000320 0.000124 12 H -0.006647 0.000510 0.000124 -0.000041 -0.000238 -0.000007 13 H -0.011838 -0.003687 0.000321 -0.000239 0.000518 0.000263 14 H 0.000139 0.000025 0.000125 -0.000007 0.000262 0.000003 15 H 0.000122 0.000504 -0.006401 0.000000 -0.000005 -0.000007 16 H 0.000319 -0.003743 -0.011681 -0.000005 0.000002 0.000266 7 8 9 10 11 12 1 C 0.003053 0.000577 0.099075 -0.036180 -0.016821 -0.006647 2 C -0.046188 -0.051694 -0.036222 -0.038267 -0.035882 0.000510 3 C 0.389821 0.397235 -0.016817 -0.035843 0.093761 0.000124 4 H -0.000058 -0.000016 -0.006659 0.000510 0.000124 -0.000041 5 H -0.000016 0.001808 -0.011804 -0.003673 0.000320 -0.000238 6 H -0.002137 0.002197 0.000140 0.000026 0.000124 -0.000007 7 H 0.470741 -0.023587 0.000122 0.000504 -0.006410 0.000000 8 H -0.023587 0.469367 0.000320 -0.003732 -0.011669 -0.000005 9 C 0.000122 0.000320 5.303098 0.439467 -0.105848 0.389633 10 C 0.000504 -0.003732 0.439467 5.272291 0.443114 -0.046095 11 C -0.006410 -0.011669 -0.105848 0.443114 5.303510 0.003065 12 H 0.000000 -0.000005 0.389633 -0.046095 0.003065 0.471188 13 H -0.000005 0.000002 0.396931 -0.051624 0.000605 -0.023642 14 H -0.000007 0.000264 -0.040859 0.405876 -0.040965 -0.002141 15 H -0.000048 -0.000245 0.003055 -0.046194 0.389828 -0.000058 16 H -0.000246 0.000518 0.000574 -0.051722 0.397251 -0.000016 13 14 15 16 1 C -0.011838 0.000139 0.000122 0.000319 2 C -0.003687 0.000025 0.000504 -0.003743 3 C 0.000321 0.000125 -0.006401 -0.011681 4 H -0.000239 -0.000007 0.000000 -0.000005 5 H 0.000518 0.000262 -0.000005 0.000002 6 H 0.000263 0.000003 -0.000007 0.000266 7 H -0.000005 -0.000007 -0.000048 -0.000246 8 H 0.000002 0.000264 -0.000245 0.000518 9 C 0.396931 -0.040859 0.003055 0.000574 10 C -0.051624 0.405876 -0.046194 -0.051722 11 C 0.000605 -0.040965 0.389828 0.397251 12 H -0.023642 -0.002141 -0.000058 -0.000016 13 H 0.469924 0.002193 -0.000016 0.001810 14 H 0.002193 0.464229 -0.002140 0.002198 15 H -0.000016 -0.002140 0.470769 -0.023593 16 H 0.001810 0.002198 -0.023593 0.469432 Mulliken charges: 1 1 C -0.414227 2 C -0.248441 3 C -0.414099 4 H 0.214403 5 H 0.218481 6 H 0.210807 7 H 0.214462 8 H 0.218660 9 C -0.414207 10 C -0.248458 11 C -0.414107 12 H 0.214370 13 H 0.218484 14 H 0.210804 15 H 0.214431 16 H 0.218637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018656 2 C -0.037633 3 C 0.019023 9 C 0.018647 10 C -0.037654 11 C 0.018961 APT charges: 1 1 C 0.069175 2 C -0.164464 3 C 0.066548 4 H 0.008280 5 H -0.006603 6 H 0.022880 7 H 0.009849 8 H -0.005624 9 C 0.069266 10 C -0.164532 11 C 0.066660 12 H 0.008245 13 H -0.006633 14 H 0.022866 15 H 0.009791 16 H -0.005705 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.070852 2 C -0.141584 3 C 0.070773 9 C 0.070878 10 C -0.141666 11 C 0.070746 Electronic spatial extent (au): = 595.1049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0012 Z= 0.0001 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9698 YY= -35.6208 ZZ= -36.6064 XY= 0.0002 XZ= 1.9055 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2375 YY= 3.1115 ZZ= 2.1260 XY= 0.0002 XZ= 1.9055 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0085 YYY= -0.0570 ZZZ= 0.0000 XYY= -0.0005 XXY= 0.0569 XXZ= -0.0051 XZZ= 0.0029 YZZ= -0.0034 YYZ= 0.0004 XYZ= -0.0139 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -442.5439 YYYY= -307.8376 ZZZZ= -87.0807 XXXY= 0.0007 XXXZ= 13.5853 YYYX= -0.0014 YYYZ= 0.0005 ZZZX= 2.5920 ZZZY= -0.0010 XXYY= -116.5123 XXZZ= -78.8393 YYZZ= -68.7575 XXYZ= -0.0024 YYXZ= 4.1362 ZZXY= 0.0019 N-N= 2.276524583965D+02 E-N=-9.935759239017D+02 KE= 2.311137480811D+02 Exact polarizability: 68.725 0.000 74.433 1.884 -0.001 51.066 Approx polarizability: 64.248 0.000 74.129 4.810 0.000 46.320 Calling FoFJK, ICntrl= 100127 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 0.011880998 -0.000061466 -0.002796038 2 6 0.000039319 0.000067866 -0.000023178 3 6 0.010365646 0.000042291 -0.002392609 4 1 0.000010343 -0.000014505 0.000021328 5 1 0.000013025 -0.000040720 -0.000085010 6 1 -0.000000028 0.000016651 0.000007203 7 1 -0.000028028 0.000000041 0.000016954 8 1 -0.000007938 -0.000008499 0.000005918 9 6 -0.011858458 0.000021112 0.002788076 10 6 -0.000063409 0.000089825 0.000100631 11 6 -0.010308703 -0.000012527 0.002345028 12 1 -0.000038971 -0.000040562 -0.000027197 13 1 0.000003887 -0.000029836 0.000050485 14 1 -0.000004184 0.000002984 0.000002229 15 1 0.000009469 -0.000011224 -0.000012448 16 1 -0.000012969 -0.000021431 -0.000001371 ------------------------------------------------------------------- Cartesian Forces: Max 0.011880998 RMS 0.003298885 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012167518 RMS 0.001729038 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06967 0.00468 0.01133 0.01430 0.01574 Eigenvalues --- 0.01820 0.02825 0.02874 0.03940 0.03945 Eigenvalues --- 0.04463 0.04510 0.05485 0.05805 0.05838 Eigenvalues --- 0.06362 0.06460 0.06548 0.06591 0.06687 Eigenvalues --- 0.07469 0.07887 0.08023 0.11838 0.14392 Eigenvalues --- 0.15274 0.15375 0.17325 0.36887 0.38835 Eigenvalues --- 0.38882 0.39498 0.39560 0.39698 0.39701 Eigenvalues --- 0.40031 0.40139 0.40188 0.40225 0.48963 Eigenvalues --- 0.52286 0.56829 Eigenvectors required to have negative eigenvalues: R4 R9 R1 R10 R5 1 0.57322 -0.56773 -0.13574 -0.13570 0.13382 R13 D1 D33 D16 D38 1 0.13379 -0.10602 -0.10595 -0.10509 -0.10500 RFO step: Lambda0=1.373096234D-05 Lambda=-7.24810977D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.650 Iteration 1 RMS(Cart)= 0.03163121 RMS(Int)= 0.00116674 Iteration 2 RMS(Cart)= 0.00153231 RMS(Int)= 0.00021381 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00021381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61246 -0.00011 0.00000 0.00448 0.00448 2.61694 R2 2.03012 -0.00002 0.00000 0.00144 0.00144 2.03156 R3 2.02779 -0.00008 0.00000 0.00073 0.00073 2.02852 R4 4.15739 -0.01217 0.00000 -0.20175 -0.20174 3.95565 R5 2.60798 -0.00001 0.00000 0.00768 0.00767 2.61565 R6 2.03337 -0.00001 0.00000 -0.00024 -0.00024 2.03312 R7 2.02995 0.00000 0.00000 0.00152 0.00152 2.03147 R8 2.02736 0.00001 0.00000 0.00097 0.00097 2.02833 R9 4.16738 -0.01072 0.00000 -0.21058 -0.21059 3.95679 R10 2.61235 -0.00005 0.00000 0.00455 0.00455 2.61690 R11 2.03021 -0.00006 0.00000 0.00138 0.00138 2.03159 R12 2.02771 -0.00005 0.00000 0.00078 0.00078 2.02849 R13 2.60789 0.00006 0.00000 0.00774 0.00773 2.61562 R14 2.03335 0.00000 0.00000 -0.00023 -0.00023 2.03312 R15 2.02995 0.00001 0.00000 0.00152 0.00152 2.03147 R16 2.02736 0.00000 0.00000 0.00097 0.00097 2.02834 A1 2.09412 -0.00001 0.00000 -0.00667 -0.00695 2.08717 A2 2.09000 -0.00003 0.00000 -0.00616 -0.00673 2.08327 A3 1.73914 0.00017 0.00000 0.01788 0.01808 1.75722 A4 2.00679 0.00002 0.00000 -0.00800 -0.00834 1.99845 A5 1.73178 -0.00010 0.00000 0.01010 0.01004 1.74182 A6 1.64156 -0.00005 0.00000 0.01793 0.01794 1.65950 A7 2.12959 -0.00002 0.00000 -0.01353 -0.01408 2.11551 A8 2.06066 -0.00002 0.00000 0.00244 0.00237 2.06302 A9 2.06130 0.00004 0.00000 0.00196 0.00189 2.06318 A10 2.09596 -0.00001 0.00000 -0.00776 -0.00813 2.08783 A11 2.09146 0.00003 0.00000 -0.00706 -0.00780 2.08366 A12 1.73779 -0.00014 0.00000 0.01915 0.01934 1.75713 A13 2.00800 -0.00002 0.00000 -0.00863 -0.00912 1.99888 A14 1.72879 0.00010 0.00000 0.01175 0.01172 1.74051 A15 1.63569 0.00003 0.00000 0.02214 0.02218 1.65787 A16 1.73952 0.00013 0.00000 0.01762 0.01783 1.75735 A17 1.73227 -0.00010 0.00000 0.00978 0.00972 1.74200 A18 1.64088 -0.00001 0.00000 0.01840 0.01841 1.65929 A19 2.09414 0.00000 0.00000 -0.00668 -0.00695 2.08718 A20 2.08993 -0.00002 0.00000 -0.00612 -0.00670 2.08323 A21 2.00675 0.00002 0.00000 -0.00799 -0.00833 1.99842 A22 2.12952 -0.00001 0.00000 -0.01347 -0.01403 2.11549 A23 2.06059 -0.00001 0.00000 0.00248 0.00241 2.06300 A24 2.06144 0.00002 0.00000 0.00187 0.00180 2.06324 A25 1.73817 -0.00019 0.00000 0.01889 0.01908 1.75725 A26 1.72917 0.00010 0.00000 0.01150 0.01146 1.74063 A27 1.63563 0.00004 0.00000 0.02223 0.02227 1.65790 A28 2.09587 0.00000 0.00000 -0.00772 -0.00808 2.08779 A29 2.09127 0.00005 0.00000 -0.00695 -0.00768 2.08359 A30 2.00795 -0.00002 0.00000 -0.00863 -0.00911 1.99884 D1 3.12165 0.00005 0.00000 -0.01007 -0.01008 3.11158 D2 0.25289 0.00003 0.00000 0.02806 0.02798 0.28087 D3 -0.49047 0.00001 0.00000 -0.06206 -0.06191 -0.55238 D4 2.92395 0.00000 0.00000 -0.02393 -0.02386 2.90009 D5 1.26104 0.00006 0.00000 -0.03159 -0.03151 1.22953 D6 -1.60772 0.00004 0.00000 0.00654 0.00655 -1.60118 D7 -0.95928 0.00000 0.00000 -0.00230 -0.00218 -0.96147 D8 -3.10219 0.00000 0.00000 -0.00358 -0.00354 -3.10573 D9 1.15423 0.00000 0.00000 -0.00091 -0.00079 1.15345 D10 -3.10191 -0.00001 0.00000 -0.00374 -0.00370 -3.10561 D11 1.03837 -0.00001 0.00000 -0.00502 -0.00506 1.03331 D12 -0.98839 -0.00001 0.00000 -0.00235 -0.00231 -0.99070 D13 1.15440 -0.00001 0.00000 -0.00100 -0.00089 1.15352 D14 -0.98850 -0.00001 0.00000 -0.00229 -0.00225 -0.99075 D15 -3.01527 -0.00001 0.00000 0.00038 0.00051 -3.01476 D16 -3.11634 0.00001 0.00000 0.00626 0.00630 -3.11004 D17 0.48455 -0.00001 0.00000 0.06629 0.06609 0.55064 D18 -1.25958 0.00004 0.00000 0.03027 0.03018 -1.22940 D19 -0.24767 0.00002 0.00000 -0.03181 -0.03169 -0.27936 D20 -2.92997 0.00000 0.00000 0.02822 0.02811 -2.90186 D21 1.60909 0.00005 0.00000 -0.00781 -0.00780 1.60129 D22 0.95937 0.00004 0.00000 0.00251 0.00242 0.96180 D23 3.10276 0.00002 0.00000 0.00350 0.00346 3.10622 D24 -1.15403 0.00002 0.00000 0.00106 0.00094 -1.15309 D25 3.10262 0.00002 0.00000 0.00359 0.00355 3.10618 D26 -1.03718 0.00000 0.00000 0.00457 0.00459 -1.03258 D27 0.98922 0.00000 0.00000 0.00213 0.00207 0.99129 D28 -1.15417 0.00002 0.00000 0.00115 0.00104 -1.15313 D29 0.98922 0.00000 0.00000 0.00214 0.00208 0.99130 D30 3.01561 0.00000 0.00000 -0.00030 -0.00045 3.01517 D31 1.26047 0.00007 0.00000 -0.03120 -0.03112 1.22934 D32 -1.60832 0.00006 0.00000 0.00689 0.00689 -1.60143 D33 3.12192 0.00003 0.00000 -0.01023 -0.01023 3.11169 D34 0.25313 0.00002 0.00000 0.02787 0.02779 0.28092 D35 -0.49045 0.00001 0.00000 -0.06208 -0.06193 -0.55239 D36 2.92395 -0.00001 0.00000 -0.02399 -0.02392 2.90003 D37 -1.25900 0.00003 0.00000 0.02988 0.02980 -1.22921 D38 -3.11643 0.00003 0.00000 0.00633 0.00637 -3.11007 D39 0.48524 -0.00003 0.00000 0.06587 0.06568 0.55092 D40 1.60966 0.00004 0.00000 -0.00814 -0.00813 1.60152 D41 -0.24777 0.00004 0.00000 -0.03168 -0.03156 -0.27934 D42 -2.92928 -0.00002 0.00000 0.02786 0.02775 -2.90153 Item Value Threshold Converged? Maximum Force 0.012168 0.000450 NO RMS Force 0.001729 0.000300 NO Maximum Displacement 0.103627 0.001800 NO RMS Displacement 0.032855 0.001200 NO Predicted change in Energy=-3.597992D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018098 1.206339 0.242933 2 6 0 -1.413798 -0.000255 -0.309599 3 6 0 -1.018316 -1.206138 0.242938 4 1 0 -1.317566 2.127401 -0.223656 5 1 0 -0.862917 1.274136 1.302938 6 1 0 -1.781094 -0.000281 -1.320844 7 1 0 -1.316254 -2.127607 -0.223720 8 1 0 -0.861489 -1.273678 1.302616 9 6 0 1.017973 1.206395 -0.242931 10 6 0 1.413889 -0.000142 0.309524 11 6 0 1.018379 -1.206043 -0.242912 12 1 0 1.317551 2.127514 0.223513 13 1 0 0.862565 1.274125 -1.302893 14 1 0 1.781458 -0.000085 1.320668 15 1 0 1.316527 -2.127467 0.223700 16 1 0 0.861586 -1.273598 -1.302597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384825 0.000000 3 C 2.412478 1.384145 0.000000 4 H 1.075054 2.131564 3.379311 0.000000 5 H 1.073447 2.127867 2.701760 1.807002 0.000000 6 H 2.117426 1.075883 2.116917 2.438382 3.058009 7 H 3.379624 2.131317 1.075007 4.255007 3.756069 8 H 2.701470 2.127413 1.073347 3.755642 2.547814 9 C 2.093239 2.715503 3.194191 2.510651 2.435579 10 C 2.715620 2.894672 2.715599 3.503080 2.791863 11 C 3.194193 2.715484 2.093842 4.070486 3.475660 12 H 2.510816 3.503123 4.070612 2.672789 2.578342 13 H 2.435378 2.791506 3.475488 2.577946 3.125323 14 H 3.233340 3.587119 3.233388 4.063875 2.935416 15 H 4.070026 3.502015 2.510121 5.024189 4.181583 16 H 3.474473 2.790128 2.434596 4.180862 4.031584 6 7 8 9 10 6 H 0.000000 7 H 2.438293 0.000000 8 H 3.057738 1.807128 0.000000 9 C 3.233069 4.069956 3.474457 0.000000 10 C 3.586923 3.502018 2.790245 1.384806 0.000000 11 C 3.233086 2.510011 2.434570 2.412438 1.384128 12 H 4.063760 5.024240 4.181002 1.075071 2.131572 13 H 2.934853 4.181344 4.031419 1.073433 2.127817 14 H 4.435015 4.062917 2.933859 2.117391 1.075880 15 H 4.062732 2.670527 2.576193 3.379573 2.131281 16 H 2.933500 2.576099 3.123479 2.701428 2.127361 11 12 13 14 15 11 C 0.000000 12 H 3.379298 0.000000 13 H 2.701679 1.806986 0.000000 14 H 2.116933 2.438368 3.057948 0.000000 15 H 1.075008 4.254981 3.755981 2.438289 0.000000 16 H 1.073350 3.755593 2.547723 3.057698 1.807109 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 1.014707 1.206320 -0.256734 2 6 0 1.417878 -0.000267 0.290385 3 6 0 1.014954 -1.206157 -0.256733 4 1 0 1.320464 2.127387 0.205747 5 1 0 0.845164 1.274110 -1.314538 6 1 0 1.798853 -0.000284 1.296557 7 1 0 1.319203 -2.127620 0.205847 8 1 0 0.843771 -1.273703 -1.314186 9 6 0 -1.014588 1.206353 0.256697 10 6 0 -1.417945 -0.000190 -0.290334 11 6 0 -1.014965 -1.206084 0.256693 12 1 0 -1.320474 2.127467 -0.205646 13 1 0 -0.844821 1.274090 1.314453 14 1 0 -1.799192 -0.000143 -1.296400 15 1 0 -1.319402 -2.127514 -0.205829 16 1 0 -0.843815 -1.273633 1.314154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5810222 3.8931247 2.4209885 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 230.3177162102 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\chair TS\freezecoordinate_Chait_optmodredun5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000002 -0.006125 -0.000003 Ang= 0.70 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724521. 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) = -231.618531261 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0018 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=4700449. 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= 2.75D+01 3.73D+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= 2.83D+00 5.68D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.74D-01 1.77D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.39D-03 2.38D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.04D-05 2.04D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 7.65D-07 4.36D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.29D-08 1.04D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.24D-09 2.33D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.47D-10 4.54D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.97D-12 4.99D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 6.88D-14 8.81D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 31 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= 1.37D+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=4700817. 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= 4.65D-02 9.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-03 1.48D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-05 1.77D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-07 7.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-09 6.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-12 5.32D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.80D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 297 with 51 vectors. Isotropic polarizability for W= 0.000000 62.42 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. Calling FoFJK, ICntrl= 100127 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 0.006181179 0.000149187 -0.001452322 2 6 -0.002235951 0.000112846 0.000263539 3 6 0.005870436 -0.000235854 -0.001317715 4 1 -0.000238268 0.000020794 0.000129784 5 1 -0.000628740 0.000117340 0.000109639 6 1 0.000087387 0.000006756 -0.000030646 7 1 -0.000293395 -0.000028660 0.000136278 8 1 -0.000672822 -0.000141631 0.000166591 9 6 -0.006172249 0.000176693 0.001445510 10 6 0.002231641 0.000121555 -0.000234847 11 6 -0.005847493 -0.000255308 0.001299223 12 1 0.000227532 0.000010207 -0.000129858 13 1 0.000633576 0.000121177 -0.000122027 14 1 -0.000091625 0.000001608 0.000035009 15 1 0.000286829 -0.000031756 -0.000133840 16 1 0.000661964 -0.000144955 -0.000164319 ------------------------------------------------------------------- Cartesian Forces: Max 0.006181179 RMS 0.001854581 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004372035 RMS 0.000669860 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.07410 0.00526 0.01130 0.01511 0.01608 Eigenvalues --- 0.01913 0.02903 0.03027 0.04307 0.04382 Eigenvalues --- 0.04805 0.04879 0.06066 0.06160 0.06216 Eigenvalues --- 0.06486 0.06521 0.06753 0.06970 0.07495 Eigenvalues --- 0.08114 0.08343 0.09177 0.12563 0.14167 Eigenvalues --- 0.15784 0.16318 0.17754 0.36957 0.38851 Eigenvalues --- 0.38917 0.39318 0.39379 0.39508 0.39512 Eigenvalues --- 0.39873 0.39965 0.40037 0.40055 0.48193 Eigenvalues --- 0.52186 0.55797 Eigenvectors required to have negative eigenvalues: R4 R9 R1 R10 R5 1 -0.55939 0.55830 0.14274 0.14273 -0.14225 R13 D1 D16 D33 D38 1 -0.14223 0.11062 0.11061 0.11059 0.11057 RFO step: Lambda0=6.022783011D-07 Lambda=-1.53473709D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01840877 RMS(Int)= 0.00037105 Iteration 2 RMS(Cart)= 0.00027269 RMS(Int)= 0.00026168 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00026168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61694 0.00050 0.00000 0.00749 0.00749 2.62443 R2 2.03156 0.00003 0.00000 0.00163 0.00163 2.03319 R3 2.02852 0.00002 0.00000 0.00133 0.00133 2.02985 R4 3.95565 -0.00437 0.00000 -0.13835 -0.13834 3.81731 R5 2.61565 0.00063 0.00000 0.00880 0.00880 2.62446 R6 2.03312 0.00000 0.00000 -0.00011 -0.00011 2.03301 R7 2.03147 0.00005 0.00000 0.00171 0.00171 2.03318 R8 2.02833 0.00008 0.00000 0.00151 0.00151 2.02984 R9 3.95679 -0.00394 0.00000 -0.13966 -0.13967 3.81712 R10 2.61690 0.00052 0.00000 0.00752 0.00752 2.62443 R11 2.03159 0.00002 0.00000 0.00160 0.00160 2.03319 R12 2.02849 0.00004 0.00000 0.00136 0.00136 2.02985 R13 2.61562 0.00066 0.00000 0.00883 0.00883 2.62446 R14 2.03312 0.00000 0.00000 -0.00011 -0.00011 2.03301 R15 2.03147 0.00005 0.00000 0.00171 0.00171 2.03318 R16 2.02834 0.00007 0.00000 0.00151 0.00151 2.02985 A1 2.08717 -0.00013 0.00000 -0.00886 -0.00924 2.07793 A2 2.08327 -0.00008 0.00000 -0.00784 -0.00860 2.07467 A3 1.75722 0.00024 0.00000 0.01956 0.01974 1.77696 A4 1.99845 -0.00008 0.00000 -0.01069 -0.01120 1.98725 A5 1.74182 0.00012 0.00000 0.01255 0.01253 1.75435 A6 1.65950 0.00022 0.00000 0.02249 0.02253 1.68203 A7 2.11551 -0.00018 0.00000 -0.01217 -0.01281 2.10269 A8 2.06302 0.00004 0.00000 0.00039 0.00029 2.06331 A9 2.06318 0.00005 0.00000 0.00022 0.00012 2.06330 A10 2.08783 -0.00013 0.00000 -0.00948 -0.00992 2.07791 A11 2.08366 -0.00007 0.00000 -0.00823 -0.00905 2.07461 A12 1.75713 0.00012 0.00000 0.01966 0.01984 1.77697 A13 1.99888 -0.00010 0.00000 -0.01107 -0.01166 1.98722 A14 1.74051 0.00020 0.00000 0.01390 0.01390 1.75440 A15 1.65787 0.00028 0.00000 0.02424 0.02428 1.68215 A16 1.75735 0.00022 0.00000 0.01943 0.01961 1.77696 A17 1.74200 0.00012 0.00000 0.01237 0.01235 1.75434 A18 1.65929 0.00023 0.00000 0.02271 0.02275 1.68204 A19 2.08718 -0.00013 0.00000 -0.00887 -0.00925 2.07793 A20 2.08323 -0.00007 0.00000 -0.00780 -0.00857 2.07466 A21 1.99842 -0.00008 0.00000 -0.01066 -0.01118 1.98725 A22 2.11549 -0.00018 0.00000 -0.01215 -0.01280 2.10269 A23 2.06300 0.00004 0.00000 0.00042 0.00031 2.06331 A24 2.06324 0.00005 0.00000 0.00017 0.00007 2.06330 A25 1.75725 0.00011 0.00000 0.01954 0.01971 1.77696 A26 1.74063 0.00020 0.00000 0.01377 0.01377 1.75440 A27 1.65790 0.00028 0.00000 0.02421 0.02426 1.68215 A28 2.08779 -0.00013 0.00000 -0.00945 -0.00988 2.07792 A29 2.08359 -0.00006 0.00000 -0.00816 -0.00898 2.07461 A30 1.99884 -0.00010 0.00000 -0.01104 -0.01163 1.98722 D1 3.11158 0.00000 0.00000 -0.00860 -0.00866 3.10292 D2 0.28087 0.00033 0.00000 0.03338 0.03324 0.31411 D3 -0.55238 -0.00064 0.00000 -0.06963 -0.06940 -0.62178 D4 2.90009 -0.00030 0.00000 -0.02764 -0.02750 2.87259 D5 1.22953 -0.00026 0.00000 -0.03329 -0.03320 1.19633 D6 -1.60118 0.00008 0.00000 0.00870 0.00870 -1.59248 D7 -0.96147 -0.00007 0.00000 0.00090 0.00101 -0.96046 D8 -3.10573 -0.00004 0.00000 -0.00015 -0.00011 -3.10584 D9 1.15345 -0.00003 0.00000 0.00324 0.00338 1.15682 D10 -3.10561 -0.00005 0.00000 -0.00026 -0.00022 -3.10583 D11 1.03331 -0.00002 0.00000 -0.00130 -0.00134 1.03198 D12 -0.99070 -0.00001 0.00000 0.00209 0.00215 -0.98855 D13 1.15352 -0.00004 0.00000 0.00318 0.00331 1.15682 D14 -0.99075 -0.00001 0.00000 0.00213 0.00220 -0.98855 D15 -3.01476 0.00000 0.00000 0.00552 0.00568 -3.00908 D16 -3.11004 0.00000 0.00000 0.00690 0.00698 -3.10306 D17 0.55064 0.00066 0.00000 0.07144 0.07119 0.62183 D18 -1.22940 0.00027 0.00000 0.03307 0.03299 -1.19641 D19 -0.27936 -0.00034 0.00000 -0.03506 -0.03489 -0.31425 D20 -2.90186 0.00032 0.00000 0.02947 0.02932 -2.87254 D21 1.60129 -0.00006 0.00000 -0.00889 -0.00888 1.59241 D22 0.96180 0.00007 0.00000 -0.00111 -0.00121 0.96059 D23 3.10622 0.00004 0.00000 -0.00022 -0.00025 3.10597 D24 -1.15309 0.00003 0.00000 -0.00346 -0.00359 -1.15668 D25 3.10618 0.00004 0.00000 -0.00017 -0.00021 3.10597 D26 -1.03258 0.00000 0.00000 0.00072 0.00075 -1.03184 D27 0.99129 0.00000 0.00000 -0.00253 -0.00259 0.98870 D28 -1.15313 0.00004 0.00000 -0.00342 -0.00355 -1.15668 D29 0.99130 0.00000 0.00000 -0.00253 -0.00259 0.98870 D30 3.01517 0.00000 0.00000 -0.00577 -0.00593 3.00924 D31 1.22934 -0.00025 0.00000 -0.03309 -0.03300 1.19634 D32 -1.60143 0.00008 0.00000 0.00894 0.00894 -1.59249 D33 3.11169 -0.00001 0.00000 -0.00871 -0.00877 3.10292 D34 0.28092 0.00032 0.00000 0.03331 0.03317 0.31409 D35 -0.55239 -0.00064 0.00000 -0.06962 -0.06940 -0.62178 D36 2.90003 -0.00030 0.00000 -0.02759 -0.02745 2.87257 D37 -1.22921 0.00027 0.00000 0.03287 0.03279 -1.19642 D38 -3.11007 0.00000 0.00000 0.00694 0.00701 -3.10306 D39 0.55092 0.00065 0.00000 0.07115 0.07091 0.62183 D40 1.60152 -0.00007 0.00000 -0.00912 -0.00911 1.59242 D41 -0.27934 -0.00033 0.00000 -0.03506 -0.03489 -0.31423 D42 -2.90153 0.00031 0.00000 0.02916 0.02901 -2.87252 Item Value Threshold Converged? Maximum Force 0.004372 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.068439 0.001800 NO RMS Displacement 0.018398 0.001200 NO Predicted change in Energy=-8.265674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982271 1.205598 0.235198 2 6 0 -1.404959 -0.000042 -0.309318 3 6 0 -0.982099 -1.205606 0.235272 4 1 0 -1.294850 2.125697 -0.226657 5 1 0 -0.850155 1.276294 1.298846 6 1 0 -1.774675 -0.000100 -1.319617 7 1 0 -1.294665 -2.125767 -0.226459 8 1 0 -0.850036 -1.276178 1.298932 9 6 0 0.982213 1.205682 -0.235263 10 6 0 1.405003 0.000091 0.309279 11 6 0 0.982259 -1.205523 -0.235290 12 1 0 1.294702 2.125821 0.226574 13 1 0 0.850099 1.276345 -1.298913 14 1 0 1.774726 0.000086 1.319575 15 1 0 1.294899 -2.125648 0.226465 16 1 0 0.850205 -1.276135 -1.298948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388787 0.000000 3 C 2.411204 1.388803 0.000000 4 H 1.075917 2.130193 3.377687 0.000000 5 H 1.074150 2.126742 2.703410 1.801776 0.000000 6 H 2.121099 1.075823 2.121109 2.437992 3.056185 7 H 3.377679 2.130197 1.075914 4.251464 3.754753 8 H 2.703373 2.126719 1.074148 3.754735 2.552472 9 C 2.020033 2.675415 3.145510 2.455915 2.390825 10 C 2.675410 2.877247 2.675339 3.477735 2.773747 11 C 3.145511 2.675346 2.019933 4.035136 3.445392 12 H 2.455910 3.477735 4.035134 2.628916 2.543987 13 H 2.390833 2.773761 3.445396 2.544001 3.104708 14 H 3.198464 3.572631 3.198358 4.041207 2.918756 15 H 4.035193 3.477715 2.455866 4.998605 4.162266 16 H 3.445370 2.773725 2.390847 4.162154 4.019285 6 7 8 9 10 6 H 0.000000 7 H 2.438005 0.000000 8 H 3.056163 1.801754 0.000000 9 C 3.198463 4.035196 3.445362 0.000000 10 C 3.572626 3.477714 2.773712 1.388787 0.000000 11 C 3.198358 2.455872 2.390843 2.411205 1.388803 12 H 4.041203 4.998606 4.162145 1.075917 2.130196 13 H 2.918763 4.162276 4.019282 1.074150 2.126741 14 H 4.423075 4.041119 2.918673 2.121099 1.075823 15 H 4.041115 2.628875 2.544116 3.377681 2.130198 16 H 2.918679 2.544126 3.104803 2.703381 2.126722 11 12 13 14 15 11 C 0.000000 12 H 3.377690 0.000000 13 H 2.703411 1.801775 0.000000 14 H 2.121109 2.437996 3.056183 0.000000 15 H 1.075914 4.251469 3.754755 2.438005 0.000000 16 H 1.074148 3.754743 2.552480 3.056165 1.801753 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 0.976769 1.205602 -0.257021 2 6 0 1.411516 -0.000014 0.277969 3 6 0 0.976698 -1.205602 -0.257070 4 1 0 1.299505 2.125719 0.197758 5 1 0 0.821022 1.276282 -1.317467 6 1 0 1.803613 -0.000047 1.279794 7 1 0 1.299496 -2.125745 0.197603 8 1 0 0.821010 -1.276190 -1.317528 9 6 0 -0.976764 1.205608 0.257022 10 6 0 -1.411511 -0.000007 -0.277970 11 6 0 -0.976706 -1.205598 0.257071 12 1 0 -1.299488 2.125729 -0.197758 13 1 0 -0.821026 1.276287 1.317469 14 1 0 -1.803616 -0.000037 -1.279792 15 1 0 -1.299502 -2.125740 -0.197608 16 1 0 -0.821023 -1.276193 1.317530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5937854 4.0374208 2.4742077 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 231.8445992045 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: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\chair TS\freezecoordinate_Chait_optmodredun5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000002 -0.004309 -0.000014 Ang= 0.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.619319488 A.U. after 11 cycles NFock= 11 Conv=0.90D-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 3.35D+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= 5.18D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.82D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.52D-10 5.54D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.08D-11 1.93D-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= 5.00D-14 8.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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= 4.85D-02 1.03D-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= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-07 8.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-09 6.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-12 5.57D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.68D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 297 with 51 vectors. Isotropic polarizability for W= 0.000000 61.58 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. Calling FoFJK, ICntrl= 100127 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 0.000180375 0.000263042 0.000052463 2 6 -0.000535503 0.000015345 -0.000112011 3 6 0.000205587 -0.000274275 0.000052832 4 1 -0.000089792 0.000017762 0.000024366 5 1 -0.000141059 0.000074981 0.000061646 6 1 0.000013023 0.000000513 -0.000017833 7 1 -0.000089386 -0.000020075 0.000020872 8 1 -0.000137404 -0.000077317 0.000065539 9 6 -0.000181113 0.000263125 -0.000053297 10 6 0.000538134 0.000015500 0.000111595 11 6 -0.000206863 -0.000274807 -0.000052550 12 1 0.000090368 0.000017170 -0.000024071 13 1 0.000140271 0.000074896 -0.000061495 14 1 -0.000013889 0.000000406 0.000018136 15 1 0.000089992 -0.000019588 -0.000020943 16 1 0.000137259 -0.000076678 -0.000065248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538134 RMS 0.000158497 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000429204 RMS 0.000110259 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.07433 0.00549 0.01093 0.01454 0.01664 Eigenvalues --- 0.02075 0.02910 0.03085 0.04514 0.04667 Eigenvalues --- 0.04992 0.05229 0.06164 0.06305 0.06432 Eigenvalues --- 0.06662 0.06715 0.06844 0.07175 0.08337 Eigenvalues --- 0.08359 0.08700 0.10447 0.12725 0.13935 Eigenvalues --- 0.16259 0.17265 0.18117 0.36748 0.38844 Eigenvalues --- 0.38935 0.39081 0.39152 0.39277 0.39279 Eigenvalues --- 0.39659 0.39737 0.39841 0.39842 0.47267 Eigenvalues --- 0.51606 0.54545 Eigenvectors required to have negative eigenvalues: R9 R4 R5 R13 R1 1 -0.55138 0.55136 0.14722 0.14722 -0.14721 R10 D16 D38 D33 D1 1 -0.14721 -0.11307 -0.11307 -0.11305 -0.11305 RFO step: Lambda0=4.271736818D-09 Lambda=-5.97564905D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121638 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62443 0.00041 0.00000 0.00091 0.00091 2.62534 R2 2.03319 0.00003 0.00000 0.00014 0.00014 2.03333 R3 2.02985 0.00005 0.00000 0.00017 0.00017 2.03002 R4 3.81731 0.00032 0.00000 0.00075 0.00075 3.81806 R5 2.62446 0.00043 0.00000 0.00088 0.00088 2.62534 R6 2.03301 0.00001 0.00000 0.00005 0.00005 2.03306 R7 2.03318 0.00003 0.00000 0.00015 0.00015 2.03333 R8 2.02984 0.00005 0.00000 0.00018 0.00018 2.03002 R9 3.81712 0.00029 0.00000 0.00093 0.00093 3.81806 R10 2.62443 0.00041 0.00000 0.00091 0.00091 2.62534 R11 2.03319 0.00003 0.00000 0.00014 0.00014 2.03333 R12 2.02985 0.00005 0.00000 0.00017 0.00017 2.03002 R13 2.62446 0.00043 0.00000 0.00088 0.00088 2.62534 R14 2.03301 0.00001 0.00000 0.00005 0.00005 2.03306 R15 2.03318 0.00003 0.00000 0.00015 0.00015 2.03333 R16 2.02985 0.00005 0.00000 0.00017 0.00017 2.03002 A1 2.07793 -0.00002 0.00000 -0.00085 -0.00085 2.07708 A2 2.07467 -0.00002 0.00000 0.00008 0.00008 2.07474 A3 1.77696 0.00002 0.00000 0.00066 0.00066 1.77762 A4 1.98725 -0.00004 0.00000 -0.00073 -0.00074 1.98651 A5 1.75435 0.00005 0.00000 0.00094 0.00094 1.75529 A6 1.68203 0.00007 0.00000 0.00113 0.00113 1.68316 A7 2.10269 0.00000 0.00000 0.00045 0.00045 2.10314 A8 2.06331 -0.00001 0.00000 -0.00048 -0.00048 2.06283 A9 2.06330 -0.00001 0.00000 -0.00047 -0.00047 2.06283 A10 2.07791 -0.00002 0.00000 -0.00084 -0.00084 2.07708 A11 2.07461 -0.00002 0.00000 0.00014 0.00013 2.07474 A12 1.77697 0.00002 0.00000 0.00065 0.00065 1.77762 A13 1.98722 -0.00004 0.00000 -0.00070 -0.00071 1.98651 A14 1.75440 0.00005 0.00000 0.00088 0.00088 1.75529 A15 1.68215 0.00007 0.00000 0.00101 0.00101 1.68316 A16 1.77696 0.00002 0.00000 0.00066 0.00066 1.77762 A17 1.75434 0.00005 0.00000 0.00094 0.00094 1.75529 A18 1.68204 0.00007 0.00000 0.00112 0.00112 1.68316 A19 2.07793 -0.00002 0.00000 -0.00085 -0.00086 2.07708 A20 2.07466 -0.00002 0.00000 0.00008 0.00008 2.07474 A21 1.98725 -0.00004 0.00000 -0.00073 -0.00073 1.98651 A22 2.10269 0.00000 0.00000 0.00044 0.00044 2.10314 A23 2.06331 -0.00001 0.00000 -0.00048 -0.00048 2.06283 A24 2.06330 -0.00001 0.00000 -0.00047 -0.00047 2.06283 A25 1.77696 0.00002 0.00000 0.00066 0.00066 1.77762 A26 1.75440 0.00005 0.00000 0.00089 0.00089 1.75529 A27 1.68215 0.00007 0.00000 0.00101 0.00101 1.68316 A28 2.07792 -0.00002 0.00000 -0.00084 -0.00084 2.07708 A29 2.07461 -0.00002 0.00000 0.00013 0.00013 2.07474 A30 1.98722 -0.00004 0.00000 -0.00070 -0.00070 1.98651 D1 3.10292 0.00003 0.00000 -0.00023 -0.00023 3.10269 D2 0.31411 0.00008 0.00000 0.00146 0.00146 0.31557 D3 -0.62178 -0.00012 0.00000 -0.00325 -0.00324 -0.62503 D4 2.87259 -0.00007 0.00000 -0.00155 -0.00155 2.87104 D5 1.19633 -0.00004 0.00000 -0.00145 -0.00145 1.19488 D6 -1.59248 0.00001 0.00000 0.00024 0.00024 -1.59224 D7 -0.96046 0.00002 0.00000 0.00096 0.00096 -0.95950 D8 -3.10584 0.00001 0.00000 0.00130 0.00130 -3.10454 D9 1.15682 0.00002 0.00000 0.00156 0.00156 1.15839 D10 -3.10583 0.00001 0.00000 0.00129 0.00129 -3.10454 D11 1.03198 0.00001 0.00000 0.00163 0.00163 1.03361 D12 -0.98855 0.00002 0.00000 0.00190 0.00190 -0.98665 D13 1.15682 0.00002 0.00000 0.00156 0.00156 1.15839 D14 -0.98855 0.00002 0.00000 0.00190 0.00190 -0.98665 D15 -3.00908 0.00003 0.00000 0.00217 0.00217 -3.00691 D16 -3.10306 -0.00003 0.00000 0.00037 0.00037 -3.10269 D17 0.62183 0.00012 0.00000 0.00319 0.00319 0.62503 D18 -1.19641 0.00004 0.00000 0.00153 0.00153 -1.19488 D19 -0.31425 -0.00008 0.00000 -0.00132 -0.00132 -0.31557 D20 -2.87254 0.00007 0.00000 0.00150 0.00150 -2.87104 D21 1.59241 -0.00001 0.00000 -0.00016 -0.00016 1.59224 D22 0.96059 -0.00002 0.00000 -0.00108 -0.00108 0.95950 D23 3.10597 -0.00001 0.00000 -0.00143 -0.00143 3.10454 D24 -1.15668 -0.00002 0.00000 -0.00170 -0.00170 -1.15839 D25 3.10597 -0.00001 0.00000 -0.00143 -0.00143 3.10454 D26 -1.03184 -0.00001 0.00000 -0.00177 -0.00177 -1.03361 D27 0.98870 -0.00002 0.00000 -0.00205 -0.00205 0.98665 D28 -1.15668 -0.00002 0.00000 -0.00171 -0.00171 -1.15839 D29 0.98870 -0.00002 0.00000 -0.00205 -0.00205 0.98665 D30 3.00924 -0.00003 0.00000 -0.00233 -0.00233 3.00691 D31 1.19634 -0.00004 0.00000 -0.00146 -0.00146 1.19488 D32 -1.59249 0.00001 0.00000 0.00025 0.00025 -1.59224 D33 3.10292 0.00003 0.00000 -0.00023 -0.00023 3.10269 D34 0.31409 0.00008 0.00000 0.00148 0.00148 0.31557 D35 -0.62178 -0.00012 0.00000 -0.00325 -0.00325 -0.62503 D36 2.87257 -0.00007 0.00000 -0.00154 -0.00154 2.87104 D37 -1.19642 0.00004 0.00000 0.00154 0.00154 -1.19488 D38 -3.10306 -0.00003 0.00000 0.00037 0.00037 -3.10269 D39 0.62183 0.00012 0.00000 0.00320 0.00320 0.62503 D40 1.59242 -0.00001 0.00000 -0.00017 -0.00017 1.59224 D41 -0.31423 -0.00008 0.00000 -0.00134 -0.00134 -0.31557 D42 -2.87252 0.00007 0.00000 0.00149 0.00149 -2.87104 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.003412 0.001800 NO RMS Displacement 0.001216 0.001200 NO Predicted change in Energy=-2.985688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982463 1.206163 0.235246 2 6 0 -1.406015 -0.000028 -0.308602 3 6 0 -0.982355 -1.206170 0.235272 4 1 0 -1.296182 2.125740 -0.227051 5 1 0 -0.851556 1.278011 1.299057 6 1 0 -1.775760 -0.000055 -1.318920 7 1 0 -1.295991 -2.125784 -0.227006 8 1 0 -0.851442 -1.277984 1.299084 9 6 0 0.982405 1.206246 -0.235312 10 6 0 1.406065 0.000105 0.308562 11 6 0 0.982512 -1.206086 -0.235287 12 1 0 1.296041 2.125861 0.226966 13 1 0 0.851491 1.278061 -1.299124 14 1 0 1.775809 0.000131 1.318880 15 1 0 1.296231 -2.125663 0.227010 16 1 0 0.851606 -1.277934 -1.299098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389268 0.000000 3 C 2.412333 1.389268 0.000000 4 H 1.075992 2.130165 3.378439 0.000000 5 H 1.074240 2.127294 2.705532 1.801483 0.000000 6 H 2.121253 1.075850 2.121253 2.437453 3.056372 7 H 3.378439 2.130165 1.075992 4.251524 3.756623 8 H 2.705532 2.127294 1.074240 3.756623 2.555995 9 C 2.020428 2.676755 3.146662 2.457131 2.392248 10 C 2.676755 2.879008 2.676755 3.479561 2.776865 11 C 3.146662 2.676755 2.020428 4.036531 3.448008 12 H 2.457131 3.479561 4.036531 2.631682 2.545663 13 H 2.392248 2.776865 3.448009 2.545664 3.106593 14 H 3.199506 3.573892 3.199506 4.042925 2.921715 15 H 4.036531 3.479561 2.457131 5.000120 4.165006 16 H 3.448008 2.776865 2.392248 4.165006 4.022938 6 7 8 9 10 6 H 0.000000 7 H 2.437453 0.000000 8 H 3.056372 1.801483 0.000000 9 C 3.199506 4.036531 3.448008 0.000000 10 C 3.573892 3.479561 2.776865 1.389268 0.000000 11 C 3.199506 2.457131 2.392248 2.412333 1.389268 12 H 4.042925 5.000120 4.165006 1.075992 2.130165 13 H 2.921715 4.165006 4.022938 1.074240 2.127294 14 H 4.423984 4.042925 2.921715 2.121253 1.075850 15 H 4.042925 2.631682 2.545663 3.378439 2.130165 16 H 2.921715 2.545663 3.106593 2.705532 2.127294 11 12 13 14 15 11 C 0.000000 12 H 3.378439 0.000000 13 H 2.705532 1.801483 0.000000 14 H 2.121253 2.437453 3.056372 0.000000 15 H 1.075992 4.251524 3.756623 2.437453 0.000000 16 H 1.074240 3.756623 2.555995 3.056372 1.801483 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 0.977038 1.206166 -0.256768 2 6 0 1.412469 0.000000 0.277673 3 6 0 0.977038 -1.206166 -0.256768 4 1 0 1.300778 2.125762 0.198529 5 1 0 0.822829 1.277998 -1.317453 6 1 0 1.804282 0.000000 1.279639 7 1 0 1.300778 -2.125762 0.198529 8 1 0 0.822829 -1.277998 -1.317453 9 6 0 -0.977038 1.206166 0.256768 10 6 0 -1.412469 0.000000 -0.277673 11 6 0 -0.977038 -1.206166 0.256768 12 1 0 -1.300778 2.125762 -0.198529 13 1 0 -0.822829 1.277998 1.317453 14 1 0 -1.804282 0.000000 -1.279639 15 1 0 -1.300778 -2.125762 -0.198529 16 1 0 -0.822829 -1.277998 1.317453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907280 4.0337882 2.4716995 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 231.7607690198 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: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\chair TS\freezecoordinate_Chait_optmodredun5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000073 -0.000001 Ang= 0.01 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) = -231.619322478 A.U. after 9 cycles NFock= 9 Conv=0.69D-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= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.73D-05 3.26D-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= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.03D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-12 6.78D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.08D-14 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 29 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= 4.85D-02 1.03D-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= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.57D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 297 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. Calling FoFJK, ICntrl= 100127 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 -0.000000137 0.000000624 0.000000163 2 6 -0.000000913 0.000000005 -0.000000032 3 6 -0.000000065 -0.000000642 0.000000129 4 1 0.000000063 0.000000062 -0.000000041 5 1 -0.000000157 0.000000245 0.000000025 6 1 -0.000000024 0.000000002 -0.000000003 7 1 0.000000041 -0.000000056 -0.000000032 8 1 -0.000000170 -0.000000240 0.000000027 9 6 0.000000142 0.000000625 -0.000000160 10 6 0.000000910 0.000000005 0.000000034 11 6 0.000000071 -0.000000643 -0.000000126 12 1 -0.000000065 0.000000063 0.000000039 13 1 0.000000155 0.000000246 -0.000000025 14 1 0.000000024 0.000000002 0.000000000 15 1 -0.000000043 -0.000000057 0.000000031 16 1 0.000000167 -0.000000241 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000913 RMS 0.000000281 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000965 RMS 0.000000243 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.07446 0.00547 0.01088 0.01453 0.01663 Eigenvalues --- 0.02072 0.02900 0.03079 0.04509 0.04662 Eigenvalues --- 0.04988 0.05230 0.06163 0.06299 0.06414 Eigenvalues --- 0.06666 0.06715 0.06840 0.07156 0.08322 Eigenvalues --- 0.08363 0.08702 0.10411 0.12713 0.13931 Eigenvalues --- 0.16254 0.17256 0.18087 0.36654 0.38834 Eigenvalues --- 0.38929 0.39059 0.39133 0.39256 0.39260 Eigenvalues --- 0.39640 0.39717 0.39822 0.39823 0.47162 Eigenvalues --- 0.51474 0.54401 Eigenvectors required to have negative eigenvalues: R4 R9 R5 R13 R10 1 0.55167 -0.55167 0.14748 0.14748 -0.14748 R1 D16 D38 D1 D33 1 -0.14748 -0.11265 -0.11265 -0.11265 -0.11265 RFO step: Lambda0=1.122019144D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R2 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R3 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R4 3.81806 0.00000 0.00000 0.00001 0.00001 3.81806 R5 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 3.81806 0.00000 0.00000 0.00001 0.00001 3.81806 R10 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R11 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R12 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R13 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R14 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R16 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.07708 0.00000 0.00000 0.00000 0.00000 2.07707 A2 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A3 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A4 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A5 1.75529 0.00000 0.00000 0.00000 0.00000 1.75528 A6 1.68316 0.00000 0.00000 0.00000 0.00000 1.68316 A7 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A8 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A9 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A10 2.07708 0.00000 0.00000 0.00000 0.00000 2.07707 A11 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A12 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A13 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A14 1.75529 0.00000 0.00000 0.00000 0.00000 1.75528 A15 1.68316 0.00000 0.00000 0.00000 0.00000 1.68316 A16 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A17 1.75529 0.00000 0.00000 0.00000 0.00000 1.75528 A18 1.68316 0.00000 0.00000 0.00000 0.00000 1.68316 A19 2.07708 0.00000 0.00000 0.00000 0.00000 2.07707 A20 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A21 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A22 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A23 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A24 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A25 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A26 1.75529 0.00000 0.00000 0.00000 0.00000 1.75528 A27 1.68316 0.00000 0.00000 0.00000 0.00000 1.68316 A28 2.07708 0.00000 0.00000 0.00000 0.00000 2.07707 A29 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A30 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 D1 3.10269 0.00000 0.00000 -0.00001 -0.00001 3.10268 D2 0.31557 0.00000 0.00000 0.00000 0.00000 0.31556 D3 -0.62503 0.00000 0.00000 0.00000 0.00000 -0.62503 D4 2.87104 0.00000 0.00000 0.00000 0.00000 2.87103 D5 1.19488 0.00000 0.00000 0.00000 0.00000 1.19487 D6 -1.59224 0.00000 0.00000 0.00000 0.00000 -1.59224 D7 -0.95950 0.00000 0.00000 0.00000 0.00000 -0.95950 D8 -3.10454 0.00000 0.00000 0.00001 0.00001 -3.10453 D9 1.15839 0.00000 0.00000 0.00001 0.00001 1.15839 D10 -3.10454 0.00000 0.00000 0.00001 0.00001 -3.10453 D11 1.03361 0.00000 0.00000 0.00001 0.00001 1.03362 D12 -0.98665 0.00000 0.00000 0.00001 0.00001 -0.98664 D13 1.15839 0.00000 0.00000 0.00001 0.00001 1.15839 D14 -0.98665 0.00000 0.00000 0.00001 0.00001 -0.98664 D15 -3.00691 0.00000 0.00000 0.00001 0.00001 -3.00690 D16 -3.10269 0.00000 0.00000 0.00001 0.00001 -3.10268 D17 0.62503 0.00000 0.00000 0.00000 0.00000 0.62503 D18 -1.19488 0.00000 0.00000 0.00000 0.00000 -1.19487 D19 -0.31557 0.00000 0.00000 0.00000 0.00000 -0.31556 D20 -2.87104 0.00000 0.00000 0.00000 0.00000 -2.87103 D21 1.59224 0.00000 0.00000 0.00000 0.00000 1.59224 D22 0.95950 0.00000 0.00000 0.00000 0.00000 0.95950 D23 3.10454 0.00000 0.00000 -0.00001 -0.00001 3.10453 D24 -1.15839 0.00000 0.00000 -0.00001 -0.00001 -1.15839 D25 3.10454 0.00000 0.00000 -0.00001 -0.00001 3.10453 D26 -1.03361 0.00000 0.00000 -0.00001 -0.00001 -1.03362 D27 0.98665 0.00000 0.00000 -0.00001 -0.00001 0.98664 D28 -1.15839 0.00000 0.00000 -0.00001 -0.00001 -1.15839 D29 0.98665 0.00000 0.00000 -0.00001 -0.00001 0.98664 D30 3.00691 0.00000 0.00000 -0.00001 -0.00001 3.00690 D31 1.19488 0.00000 0.00000 0.00000 0.00000 1.19487 D32 -1.59224 0.00000 0.00000 0.00000 0.00000 -1.59224 D33 3.10269 0.00000 0.00000 -0.00001 -0.00001 3.10268 D34 0.31557 0.00000 0.00000 0.00000 0.00000 0.31556 D35 -0.62503 0.00000 0.00000 0.00000 0.00000 -0.62503 D36 2.87104 0.00000 0.00000 0.00000 0.00000 2.87103 D37 -1.19488 0.00000 0.00000 0.00000 0.00000 -1.19487 D38 -3.10269 0.00000 0.00000 0.00001 0.00001 -3.10268 D39 0.62503 0.00000 0.00000 0.00000 0.00000 0.62503 D40 1.59224 0.00000 0.00000 0.00000 0.00000 1.59224 D41 -0.31557 0.00000 0.00000 0.00000 0.00000 -0.31556 D42 -2.87104 0.00000 0.00000 0.00000 0.00000 -2.87103 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.803458D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,4) 1.076 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0204 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0758 -DE/DX = 0.0 ! ! R7 R(3,7) 1.076 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(3,11) 2.0204 -DE/DX = 0.0 ! ! R10 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R11 R(9,12) 1.076 -DE/DX = 0.0 ! ! R12 R(9,13) 1.0742 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3893 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0758 -DE/DX = 0.0 ! ! R15 R(11,15) 1.076 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.0077 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.874 -DE/DX = 0.0 ! ! A3 A(2,1,9) 101.8502 -DE/DX = 0.0 ! ! A4 A(4,1,5) 113.8188 -DE/DX = 0.0 ! ! A5 A(4,1,9) 100.5705 -DE/DX = 0.0 ! ! A6 A(5,1,9) 96.438 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.501 -DE/DX = 0.0 ! ! A8 A(1,2,6) 118.1915 -DE/DX = 0.0 ! ! A9 A(3,2,6) 118.1915 -DE/DX = 0.0 ! ! A10 A(2,3,7) 119.0077 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.874 -DE/DX = 0.0 ! ! A12 A(2,3,11) 101.8502 -DE/DX = 0.0 ! ! A13 A(7,3,8) 113.8188 -DE/DX = 0.0 ! ! A14 A(7,3,11) 100.5705 -DE/DX = 0.0 ! ! A15 A(8,3,11) 96.438 -DE/DX = 0.0 ! ! A16 A(1,9,10) 101.8502 -DE/DX = 0.0 ! ! A17 A(1,9,12) 100.5705 -DE/DX = 0.0 ! ! A18 A(1,9,13) 96.438 -DE/DX = 0.0 ! ! A19 A(10,9,12) 119.0077 -DE/DX = 0.0 ! ! A20 A(10,9,13) 118.874 -DE/DX = 0.0 ! ! A21 A(12,9,13) 113.8188 -DE/DX = 0.0 ! ! A22 A(9,10,11) 120.501 -DE/DX = 0.0 ! ! A23 A(9,10,14) 118.1915 -DE/DX = 0.0 ! ! A24 A(11,10,14) 118.1915 -DE/DX = 0.0 ! ! A25 A(3,11,10) 101.8502 -DE/DX = 0.0 ! ! A26 A(3,11,15) 100.5705 -DE/DX = 0.0 ! ! A27 A(3,11,16) 96.438 -DE/DX = 0.0 ! ! A28 A(10,11,15) 119.0077 -DE/DX = 0.0 ! ! A29 A(10,11,16) 118.874 -DE/DX = 0.0 ! ! A30 A(15,11,16) 113.8188 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 177.771 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 18.0807 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -35.8114 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 164.4983 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 68.4615 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -91.2288 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -54.9755 -DE/DX = 0.0 ! ! D8 D(2,1,9,12) -177.877 -DE/DX = 0.0 ! ! D9 D(2,1,9,13) 66.3707 -DE/DX = 0.0 ! ! D10 D(4,1,9,10) -177.877 -DE/DX = 0.0 ! ! D11 D(4,1,9,12) 59.2214 -DE/DX = 0.0 ! ! D12 D(4,1,9,13) -56.5309 -DE/DX = 0.0 ! ! D13 D(5,1,9,10) 66.3707 -DE/DX = 0.0 ! ! D14 D(5,1,9,12) -56.5309 -DE/DX = 0.0 ! ! D15 D(5,1,9,13) -172.2831 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -177.771 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 35.8114 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) -68.4615 -DE/DX = 0.0 ! ! D19 D(6,2,3,7) -18.0807 -DE/DX = 0.0 ! ! D20 D(6,2,3,8) -164.4983 -DE/DX = 0.0 ! ! D21 D(6,2,3,11) 91.2288 -DE/DX = 0.0 ! ! D22 D(2,3,11,10) 54.9756 -DE/DX = 0.0 ! ! D23 D(2,3,11,15) 177.8771 -DE/DX = 0.0 ! ! D24 D(2,3,11,16) -66.3706 -DE/DX = 0.0 ! ! D25 D(7,3,11,10) 177.8771 -DE/DX = 0.0 ! ! D26 D(7,3,11,15) -59.2214 -DE/DX = 0.0 ! ! D27 D(7,3,11,16) 56.5309 -DE/DX = 0.0 ! ! D28 D(8,3,11,10) -66.3706 -DE/DX = 0.0 ! ! D29 D(8,3,11,15) 56.5309 -DE/DX = 0.0 ! ! D30 D(8,3,11,16) 172.2832 -DE/DX = 0.0 ! ! D31 D(1,9,10,11) 68.4615 -DE/DX = 0.0 ! ! D32 D(1,9,10,14) -91.2288 -DE/DX = 0.0 ! ! D33 D(12,9,10,11) 177.771 -DE/DX = 0.0 ! ! D34 D(12,9,10,14) 18.0807 -DE/DX = 0.0 ! ! D35 D(13,9,10,11) -35.8114 -DE/DX = 0.0 ! ! D36 D(13,9,10,14) 164.4983 -DE/DX = 0.0 ! ! D37 D(9,10,11,3) -68.4615 -DE/DX = 0.0 ! ! D38 D(9,10,11,15) -177.771 -DE/DX = 0.0 ! ! D39 D(9,10,11,16) 35.8114 -DE/DX = 0.0 ! ! D40 D(14,10,11,3) 91.2288 -DE/DX = 0.0 ! ! D41 D(14,10,11,15) -18.0807 -DE/DX = 0.0 ! ! D42 D(14,10,11,16) -164.4983 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982463 1.206163 0.235246 2 6 0 -1.406015 -0.000028 -0.308602 3 6 0 -0.982355 -1.206170 0.235272 4 1 0 -1.296182 2.125740 -0.227051 5 1 0 -0.851556 1.278011 1.299057 6 1 0 -1.775760 -0.000055 -1.318920 7 1 0 -1.295991 -2.125784 -0.227006 8 1 0 -0.851442 -1.277984 1.299084 9 6 0 0.982405 1.206246 -0.235312 10 6 0 1.406065 0.000105 0.308562 11 6 0 0.982512 -1.206086 -0.235287 12 1 0 1.296041 2.125861 0.226966 13 1 0 0.851491 1.278061 -1.299124 14 1 0 1.775809 0.000131 1.318880 15 1 0 1.296231 -2.125663 0.227010 16 1 0 0.851606 -1.277934 -1.299098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389268 0.000000 3 C 2.412333 1.389268 0.000000 4 H 1.075992 2.130165 3.378439 0.000000 5 H 1.074240 2.127294 2.705532 1.801483 0.000000 6 H 2.121253 1.075850 2.121253 2.437453 3.056372 7 H 3.378439 2.130165 1.075992 4.251524 3.756623 8 H 2.705532 2.127294 1.074240 3.756623 2.555995 9 C 2.020428 2.676755 3.146662 2.457131 2.392248 10 C 2.676755 2.879008 2.676755 3.479561 2.776865 11 C 3.146662 2.676755 2.020428 4.036531 3.448008 12 H 2.457131 3.479561 4.036531 2.631682 2.545663 13 H 2.392248 2.776865 3.448009 2.545664 3.106593 14 H 3.199506 3.573892 3.199506 4.042925 2.921715 15 H 4.036531 3.479561 2.457131 5.000120 4.165006 16 H 3.448008 2.776865 2.392248 4.165006 4.022938 6 7 8 9 10 6 H 0.000000 7 H 2.437453 0.000000 8 H 3.056372 1.801483 0.000000 9 C 3.199506 4.036531 3.448008 0.000000 10 C 3.573892 3.479561 2.776865 1.389268 0.000000 11 C 3.199506 2.457131 2.392248 2.412333 1.389268 12 H 4.042925 5.000120 4.165006 1.075992 2.130165 13 H 2.921715 4.165006 4.022938 1.074240 2.127294 14 H 4.423984 4.042925 2.921715 2.121253 1.075850 15 H 4.042925 2.631682 2.545663 3.378439 2.130165 16 H 2.921715 2.545663 3.106593 2.705532 2.127294 11 12 13 14 15 11 C 0.000000 12 H 3.378439 0.000000 13 H 2.705532 1.801483 0.000000 14 H 2.121253 2.437453 3.056372 0.000000 15 H 1.075992 4.251524 3.756623 2.437453 0.000000 16 H 1.074240 3.756623 2.555995 3.056372 1.801483 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 0.977038 1.206166 -0.256768 2 6 0 1.412469 0.000000 0.277673 3 6 0 0.977038 -1.206166 -0.256768 4 1 0 1.300778 2.125762 0.198529 5 1 0 0.822829 1.277998 -1.317453 6 1 0 1.804282 0.000000 1.279639 7 1 0 1.300778 -2.125762 0.198529 8 1 0 0.822829 -1.277998 -1.317453 9 6 0 -0.977038 1.206166 0.256768 10 6 0 -1.412469 0.000000 -0.277673 11 6 0 -0.977038 -1.206166 0.256768 12 1 0 -1.300778 2.125762 -0.198529 13 1 0 -0.822829 1.277998 1.317453 14 1 0 -1.804282 0.000000 -1.279639 15 1 0 -1.300778 -2.125762 -0.198529 16 1 0 -0.822829 -1.277998 1.317453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907280 4.0337882 2.4716995 ********************************************************************** 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 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88002 0.88843 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12131 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45974 1.48856 1.61265 1.62740 1.67685 Alpha virt. eigenvalues -- 1.77720 1.95842 2.00061 2.28240 2.30812 Alpha virt. eigenvalues -- 2.75416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373149 0.438451 -0.112856 0.387643 0.397084 -0.042376 2 C 0.438451 5.303762 0.438451 -0.044481 -0.049730 0.407690 3 C -0.112856 0.438451 5.373149 0.003386 0.000555 -0.042376 4 H 0.387643 -0.044481 0.003386 0.471756 -0.024076 -0.002378 5 H 0.397084 -0.049730 0.000555 -0.024076 0.474393 0.002274 6 H -0.042376 0.407690 -0.042376 -0.002378 0.002274 0.468728 7 H 0.003386 -0.044481 0.387643 -0.000062 -0.000042 -0.002378 8 H 0.000555 -0.049730 0.397084 -0.000042 0.001855 0.002274 9 C 0.093316 -0.055812 -0.018449 -0.010550 -0.021004 0.000217 10 C -0.055812 -0.052663 -0.055812 0.001083 -0.006388 0.000010 11 C -0.018449 -0.055812 0.093316 0.000187 0.000461 0.000217 12 H -0.010550 0.001083 0.000187 -0.000292 -0.000563 -0.000016 13 H -0.021004 -0.006388 0.000461 -0.000563 0.000959 0.000398 14 H 0.000217 0.000010 0.000217 -0.000016 0.000398 0.000004 15 H 0.000187 0.001083 -0.010550 0.000000 -0.000011 -0.000016 16 H 0.000461 -0.006388 -0.021004 -0.000011 -0.000005 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000555 0.093316 -0.055812 -0.018449 -0.010550 2 C -0.044481 -0.049730 -0.055812 -0.052663 -0.055812 0.001083 3 C 0.387643 0.397084 -0.018449 -0.055812 0.093316 0.000187 4 H -0.000062 -0.000042 -0.010550 0.001083 0.000187 -0.000292 5 H -0.000042 0.001855 -0.021004 -0.006388 0.000461 -0.000563 6 H -0.002378 0.002274 0.000217 0.000010 0.000217 -0.000016 7 H 0.471756 -0.024076 0.000187 0.001083 -0.010550 0.000000 8 H -0.024076 0.474393 0.000461 -0.006388 -0.021004 -0.000011 9 C 0.000187 0.000461 5.373149 0.438451 -0.112856 0.387643 10 C 0.001083 -0.006388 0.438451 5.303762 0.438451 -0.044481 11 C -0.010550 -0.021004 -0.112856 0.438451 5.373149 0.003386 12 H 0.000000 -0.000011 0.387643 -0.044481 0.003386 0.471757 13 H -0.000011 -0.000005 0.397084 -0.049730 0.000555 -0.024076 14 H -0.000016 0.000398 -0.042376 0.407690 -0.042376 -0.002378 15 H -0.000292 -0.000563 0.003386 -0.044481 0.387643 -0.000062 16 H -0.000563 0.000959 0.000555 -0.049730 0.397084 -0.000042 13 14 15 16 1 C -0.021004 0.000217 0.000187 0.000461 2 C -0.006388 0.000010 0.001083 -0.006388 3 C 0.000461 0.000217 -0.010550 -0.021004 4 H -0.000563 -0.000016 0.000000 -0.000011 5 H 0.000959 0.000398 -0.000011 -0.000005 6 H 0.000398 0.000004 -0.000016 0.000398 7 H -0.000011 -0.000016 -0.000292 -0.000563 8 H -0.000005 0.000398 -0.000563 0.000959 9 C 0.397084 -0.042376 0.003386 0.000555 10 C -0.049730 0.407690 -0.044481 -0.049730 11 C 0.000555 -0.042376 0.387643 0.397084 12 H -0.024076 -0.002378 -0.000062 -0.000042 13 H 0.474393 0.002274 -0.000042 0.001855 14 H 0.002274 0.468728 -0.002378 0.002274 15 H -0.000042 -0.002378 0.471757 -0.024076 16 H 0.001855 0.002274 -0.024076 0.474393 Mulliken charges: 1 1 C -0.433399 2 C -0.225045 3 C -0.433399 4 H 0.218416 5 H 0.223840 6 H 0.207331 7 H 0.218416 8 H 0.223840 9 C -0.433399 10 C -0.225045 11 C -0.433399 12 H 0.218416 13 H 0.223840 14 H 0.207331 15 H 0.218416 16 H 0.223840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 2 C -0.017714 3 C 0.008857 9 C 0.008857 10 C -0.017714 11 C 0.008857 APT charges: 1 1 C 0.084208 2 C -0.212473 3 C 0.084208 4 H 0.018026 5 H -0.009722 6 H 0.027451 7 H 0.018026 8 H -0.009722 9 C 0.084208 10 C -0.212473 11 C 0.084208 12 H 0.018026 13 H -0.009722 14 H 0.027451 15 H 0.018026 16 H -0.009722 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092511 2 C -0.185022 3 C 0.092511 9 C 0.092511 10 C -0.185022 11 C 0.092511 Electronic spatial extent (au): = 569.8796 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6419 ZZ= -36.8765 XY= 0.0000 XZ= 2.0254 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3226 ZZ= 2.0880 XY= 0.0000 XZ= 2.0254 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6370 YYYY= -308.2151 ZZZZ= -86.4976 XXXY= 0.0000 XXXZ= 13.2366 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6545 ZZZY= 0.0000 XXYY= -111.4794 XXZZ= -73.4620 YYZZ= -68.8252 XXYZ= 0.0000 YYXZ= 4.0254 ZZXY= 0.0000 N-N= 2.317607690198D+02 E-N=-1.001862396152D+03 KE= 2.312267814356D+02 Exact polarizability: 64.160 0.000 70.939 5.803 0.000 49.764 Approx polarizability: 63.867 0.000 69.190 7.399 0.000 45.877 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -817.9346 -0.8145 -0.7360 -0.6391 0.0005 0.0006 Low frequencies --- 0.0007 209.5481 396.0113 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0467776 2.5574212 0.4527667 Diagonal vibrational hyperpolarizability: 0.0000043 -0.0000345 0.0000007 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 -- -817.9346 209.5481 396.0113 Red. masses -- 9.8857 2.2190 6.7655 Frc consts -- 3.8967 0.0574 0.6251 IR Inten -- 5.8603 1.5757 0.0000 Raman Activ -- 0.0000 0.0000 16.9126 Depolar (P) -- 0.2530 0.0000 0.3840 Depolar (U) -- 0.4038 0.0000 0.5549 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 3 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 4 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 5 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 6 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 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 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 10 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 11 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 12 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 13 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 14 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 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 -- 419.2077 422.0290 497.0815 Red. masses -- 4.3763 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3566 0.0000 Raman Activ -- 17.2182 0.0000 3.8802 Depolar (P) -- 0.7500 0.7500 0.5424 Depolar (U) -- 0.8571 0.8571 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 5 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 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 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 11 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.0910 574.8123 876.1914 Red. masses -- 1.5775 2.6372 1.6031 Frc consts -- 0.2592 0.5134 0.7251 IR Inten -- 1.2921 0.0000 171.8173 Raman Activ -- 0.0000 36.2125 0.0000 Depolar (P) -- 0.7284 0.7495 0.7260 Depolar (U) -- 0.0000 0.8568 0.8413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 3 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 5 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 6 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 10 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 11 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 12 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 13 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 10 11 12 A A A Frequencies -- 876.6542 905.2516 909.6549 Red. masses -- 1.3913 1.1815 1.1447 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.0000 30.2120 0.0000 Raman Activ -- 9.7514 0.0000 0.7405 Depolar (P) -- 0.7222 0.4702 0.7500 Depolar (U) -- 0.8387 0.6397 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 2 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 3 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 4 1 0.31 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 5 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 6 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 7 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 8 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 9 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 10 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 11 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 12 1 -0.31 0.02 0.16 0.42 0.02 -0.17 -0.21 0.11 0.26 13 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 14 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 15 1 -0.31 -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 -- 1019.1639 1087.1610 1097.1237 Red. masses -- 1.2973 1.9468 1.2732 Frc consts -- 0.7939 1.3557 0.9029 IR Inten -- 3.4785 0.0000 38.3961 Raman Activ -- 0.0000 36.4202 0.0000 Depolar (P) -- 0.4663 0.1282 0.1064 Depolar (U) -- 0.6361 0.2273 0.1923 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 2 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 3 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 4 1 0.01 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 5 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 6 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 7 1 -0.01 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 0.25 -0.08 -0.05 9 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 10 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 11 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 12 1 -0.01 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 13 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 14 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 15 1 0.01 0.15 -0.23 -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 -- 1107.4305 1135.3478 1137.3193 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7604 1.2932 0.7820 IR Inten -- 0.0000 4.2931 2.7765 Raman Activ -- 3.5595 0.0000 0.0000 Depolar (P) -- 0.7500 0.3850 0.5083 Depolar (U) -- 0.8571 0.5560 0.6740 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 2 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 3 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 4 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 5 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 6 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 7 1 0.26 0.16 0.10 0.31 0.26 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 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 11 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 12 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 14 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 15 1 0.26 -0.16 0.10 0.31 -0.26 0.09 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 -- 1164.9345 1221.9842 1247.3669 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 -- 20.9838 12.6100 7.7121 Depolar (P) -- 0.6646 0.0863 0.7500 Depolar (U) -- 0.7985 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 2 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 3 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 4 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 5 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 7 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -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 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 10 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 11 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 12 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 13 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 15 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -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 -- 1267.1582 1367.8406 1391.5455 Red. masses -- 1.3422 1.4595 1.8720 Frc consts -- 1.2698 1.6089 2.1358 IR Inten -- 6.2024 2.9398 0.0000 Raman Activ -- 0.0000 0.0000 23.8874 Depolar (P) -- 0.7487 0.3252 0.2108 Depolar (U) -- 0.8563 0.4908 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 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 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 12 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 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 -- 1411.8732 1414.4110 1575.2186 Red. masses -- 1.3655 1.9620 1.4007 Frc consts -- 1.6037 2.3126 2.0477 IR Inten -- 0.0000 1.1722 4.9093 Raman Activ -- 26.1125 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.1895 Depolar (U) -- 0.8571 0.8571 0.3186 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 6 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 7 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 10 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 12 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 14 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 15 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9575 1677.7112 1679.4522 Red. masses -- 1.2441 1.4322 1.2231 Frc consts -- 1.8905 2.3751 2.0326 IR Inten -- 0.0000 0.1984 11.5279 Raman Activ -- 18.3137 0.0000 0.0000 Depolar (P) -- 0.7500 0.7494 0.7495 Depolar (U) -- 0.8571 0.8567 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 3 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 4 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 5 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 6 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 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 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 10 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 11 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 12 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 13 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 14 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 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 -0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6983 1731.9883 3299.1990 Red. masses -- 1.2185 2.5167 1.0604 Frc consts -- 2.0280 4.4480 6.8007 IR Inten -- 0.0000 0.0000 19.0112 Raman Activ -- 18.7540 3.3278 0.0000 Depolar (P) -- 0.7470 0.7500 0.7440 Depolar (U) -- 0.8552 0.8571 0.8532 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 2 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 0.03 0.01 4 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.11 0.32 0.17 5 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.26 6 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 7 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.11 -0.32 0.17 8 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.26 9 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 10 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 11 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 12 1 0.06 0.15 0.33 0.03 0.02 0.22 0.11 -0.32 0.17 13 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.26 14 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 15 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.11 0.32 0.17 16 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.26 34 35 36 A A A Frequencies -- 3299.6852 3303.9977 3306.0495 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8395 6.8073 IR Inten -- 0.0000 0.0000 42.1540 Raman Activ -- 48.6895 149.0255 0.0000 Depolar (P) -- 0.7500 0.2688 0.2766 Depolar (U) -- 0.8571 0.4237 0.4333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 1 -0.11 -0.32 -0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 5 1 0.05 -0.01 0.32 0.04 -0.01 0.23 -0.06 0.02 -0.33 6 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 7 1 0.11 -0.32 0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 8 1 -0.05 -0.01 -0.32 0.04 0.01 0.23 0.06 0.02 0.33 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 11 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 12 1 -0.11 0.32 -0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 13 1 0.05 0.01 0.32 -0.04 -0.01 -0.23 0.06 0.02 0.33 14 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 15 1 0.11 0.32 0.17 0.10 0.29 0.15 0.11 0.31 0.16 16 1 -0.05 0.01 -0.32 -0.04 0.01 -0.23 -0.06 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.8884 3319.4697 3372.4966 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0350 7.4693 IR Inten -- 26.5694 0.0000 6.2421 Raman Activ -- 0.0000 320.1016 0.0000 Depolar (P) -- 0.0991 0.1414 0.6242 Depolar (U) -- 0.1804 0.2478 0.7686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 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 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 5 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 0.06 -0.03 0.36 6 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.05 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 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 13 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.36 14 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 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 -- 3378.1274 3378.4857 3383.0048 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4888 7.4995 IR Inten -- 0.0000 0.0000 43.2936 Raman Activ -- 124.8269 93.2138 0.0000 Depolar (P) -- 0.6435 0.7500 0.7447 Depolar (U) -- 0.7831 0.8571 0.8537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 4 1 0.09 0.28 0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 5 1 0.06 -0.03 0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 6 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.09 -0.28 0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 8 1 0.06 0.03 0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 12 1 -0.09 0.28 -0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 13 1 -0.06 -0.03 -0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 14 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.09 -0.28 -0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 16 1 -0.06 0.03 -0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12745 447.40604 730.16207 X 0.99990 0.00000 0.01382 Y 0.00000 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19359 0.11862 Rotational constants (GHZ): 4.59073 4.03379 2.47170 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.9 (Joules/Mol) 95.77219 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.49 569.77 603.15 607.20 715.19 (Kelvin) 759.80 827.03 1260.64 1261.31 1302.45 1308.79 1466.35 1564.18 1578.51 1593.34 1633.51 1636.35 1676.08 1758.16 1794.68 1823.16 1968.02 2002.12 2031.37 2035.02 2266.39 2310.61 2413.85 2416.35 2418.15 2491.94 4746.81 4747.51 4753.71 4756.66 4772.26 4775.97 4852.26 4860.37 4860.88 4867.38 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 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 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 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 0.813443D-57 -57.089673 -131.453829 Total V=0 0.129344D+14 13.111748 30.190915 Vib (Bot) 0.216948D-69 -69.663644 -160.406467 Vib (Bot) 1 0.948003D+00 -0.023190 -0.053398 Vib (Bot) 2 0.451389D+00 -0.345449 -0.795425 Vib (Bot) 3 0.419114D+00 -0.377668 -0.869613 Vib (Bot) 4 0.415414D+00 -0.381519 -0.878479 Vib (Bot) 5 0.331492D+00 -0.479527 -1.104153 Vib (Bot) 6 0.303382D+00 -0.518011 -1.192763 Vib (Bot) 7 0.266475D+00 -0.574343 -1.322475 Vib (V=0) 0.344967D+01 0.537777 1.238277 Vib (V=0) 1 0.157178D+01 0.196391 0.452208 Vib (V=0) 2 0.117361D+01 0.069524 0.160086 Vib (V=0) 3 0.115242D+01 0.061612 0.141867 Vib (V=0) 4 0.115005D+01 0.060718 0.139808 Vib (V=0) 5 0.109991D+01 0.041355 0.095224 Vib (V=0) 6 0.108484D+01 0.035367 0.081435 Vib (V=0) 7 0.106658D+01 0.027992 0.064454 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128284D+06 5.108174 11.762005 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000137 0.000000624 0.000000163 2 6 -0.000000913 0.000000005 -0.000000032 3 6 -0.000000065 -0.000000642 0.000000129 4 1 0.000000063 0.000000062 -0.000000041 5 1 -0.000000157 0.000000245 0.000000025 6 1 -0.000000024 0.000000002 -0.000000003 7 1 0.000000041 -0.000000056 -0.000000032 8 1 -0.000000170 -0.000000240 0.000000027 9 6 0.000000142 0.000000625 -0.000000160 10 6 0.000000910 0.000000005 0.000000034 11 6 0.000000071 -0.000000643 -0.000000126 12 1 -0.000000065 0.000000063 0.000000039 13 1 0.000000155 0.000000246 -0.000000025 14 1 0.000000024 0.000000002 0.000000000 15 1 -0.000000043 -0.000000057 0.000000031 16 1 0.000000167 -0.000000241 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000913 RMS 0.000000281 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RHF|3-21G|C6H10|BB1413|15-Dec-2015 |0||# opt=(calcall,ts) rhf/3-21g geom=connectivity genchk||Title Card Required||0,1|C,-0.9824630937,1.2061633137,0.2352464496|C,-1.406015435 4,-0.0000277442,-0.3086021907|C,-0.9823549006,-1.2061695317,0.23527157 5|H,-1.2961820922,2.125739828,-0.2270505155|H,-0.8515563279,1.27801141 35,1.2990573003|H,-1.7757598858,-0.0000548695,-1.3189199972|H,-1.29599 13545,-2.1257838132,-0.2270062806|H,-0.8514416121,-1.2779837883,1.2990 839072|C,0.9824045377,1.2062464528,-0.2353117751|C,1.4060649269,0.0001 045891,0.3085618105|C,0.9825124364,-1.2060863915,-0.2352870113|H,1.296 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Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 15:05:43 2015.