Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4888. 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 14-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Monday_Optimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq=modredundant hf/3-21g geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,18=120,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41314 0.00003 -0.27756 H -1.80499 0.00004 -1.27953 C -0.97745 1.20589 0.25676 H -1.30106 2.12543 -0.19845 H -0.82316 1.27774 1.31738 C -0.97748 -1.20585 0.25668 H -1.30085 -2.12533 -0.19879 H -0.82307 -1.27783 1.31726 C 1.41315 -0.00002 0.27755 H 1.80503 -0.00002 1.27951 C 0.97749 1.20586 -0.25675 H 1.30115 2.12538 0.19845 H 0.82318 1.27772 -1.31737 C 0.97744 -1.20589 -0.25667 H 1.30079 -2.12538 0.19878 H 0.82299 -1.27786 -1.31725 Add virtual bond connecting atoms C11 and C3 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.82D+00. The following ModRedundant input section has been read: B 3 11 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.389 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.389 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0759 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0213 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0759 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0212 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.389 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.389 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0759 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1958 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1924 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4872 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0048 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8769 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8666 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8157 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 100.5705 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 96.4262 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0043 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8818 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 101.8698 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8245 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 100.5545 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 96.415 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1958 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1926 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.4872 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.867 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 100.572 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 96.4252 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0043 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8771 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8154 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 101.8704 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 100.556 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 96.4133 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 119.0041 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.8819 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8243 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0896 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5006 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.2295 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7534 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8357 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 68.4343 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -18.0683 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -164.5063 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 91.2334 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.7326 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 35.8293 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -68.431 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -54.9799 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -177.8842 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 66.37 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -177.8841 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 59.2116 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -56.5342 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 66.37 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) -56.5344 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) -172.2801 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 54.9721 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) 177.8715 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) -66.38 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) 177.871 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -59.2295 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.519 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) -66.3802 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.5192 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 172.2677 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -91.2317 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0893 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.4992 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) 68.433 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.754 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.8362 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 91.2354 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -18.0683 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -164.5058 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -68.4298 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -177.7335 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 35.8289 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413138 0.000033 -0.277560 2 1 0 -1.804988 0.000037 -1.279528 3 6 0 -0.977449 1.205888 0.256755 4 1 0 -1.301061 2.125426 -0.198450 5 1 0 -0.823157 1.277740 1.317382 6 6 0 -0.977483 -1.205854 0.256675 7 1 0 -1.300847 -2.125334 -0.198793 8 1 0 -0.823069 -1.277831 1.317262 9 6 0 1.413145 -0.000016 0.277554 10 1 0 1.805032 -0.000024 1.279507 11 6 0 0.977485 1.205857 -0.256751 12 1 0 1.301153 2.125380 0.198448 13 1 0 0.823177 1.277721 -1.317374 14 6 0 0.977436 -1.205887 -0.256671 15 1 0 1.300793 -2.125377 0.198783 16 1 0 0.822989 -1.277858 -1.317253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075865 0.000000 3 C 1.389030 2.121099 0.000000 4 H 2.129816 2.437201 1.075865 0.000000 5 H 2.127076 3.056216 1.074197 1.801308 0.000000 6 C 1.389016 2.121051 2.411742 3.377761 2.705024 7 H 2.129788 2.437078 3.377743 4.250760 3.756047 8 H 2.127105 3.056212 2.705063 3.756064 2.555571 9 C 2.880282 3.575036 2.677607 3.480086 2.777580 10 H 3.575063 4.425032 3.200382 4.043477 2.922583 11 C 2.677596 3.200349 2.021251 2.457799 2.392775 12 H 3.480095 4.043465 2.457823 2.632308 2.546213 13 H 2.777554 2.922526 2.392759 2.546170 3.106824 14 C 2.677597 3.200371 3.146719 4.036407 3.447924 15 H 3.479898 4.043348 4.036220 4.999676 4.164569 16 H 2.777450 2.922448 3.447908 4.164811 4.022708 6 7 8 9 10 6 C 0.000000 7 H 1.075853 0.000000 8 H 1.074183 1.801376 0.000000 9 C 2.677608 3.479890 2.777491 0.000000 10 H 3.200406 4.043365 2.922521 1.075865 0.000000 11 C 3.146721 4.036210 3.447929 1.389032 2.121102 12 H 4.036421 4.999677 4.164842 2.129814 2.437196 13 H 3.447920 4.164551 4.022720 2.127080 3.056217 14 C 2.021196 2.457500 2.392542 1.389015 2.121052 15 H 2.457522 2.631843 2.545608 2.129786 2.437077 16 H 2.392516 2.545554 3.106473 2.127105 3.056212 11 12 13 14 15 11 C 0.000000 12 H 1.075867 0.000000 13 H 1.074196 1.801306 0.000000 14 C 2.411744 3.377760 2.705031 0.000000 15 H 3.377745 4.250757 3.756052 1.075853 0.000000 16 H 2.705064 3.756064 2.555579 1.074182 1.801375 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 1.413138 0.000026 0.277560 2 1 0 1.804988 0.000028 1.279528 3 6 0 0.977455 1.205883 -0.256755 4 1 0 1.301071 2.125420 0.198450 5 1 0 0.823163 1.277736 -1.317382 6 6 0 0.977477 -1.205859 -0.256675 7 1 0 1.300837 -2.125340 0.198793 8 1 0 0.823063 -1.277835 -1.317262 9 6 0 -1.413145 -0.000009 -0.277554 10 1 0 -1.805032 -0.000016 -1.279507 11 6 0 -0.977479 1.205861 0.256751 12 1 0 -1.301143 2.125386 -0.198448 13 1 0 -0.823171 1.277725 1.317374 14 6 0 -0.977442 -1.205883 0.256671 15 1 0 -1.300803 -2.125371 -0.198783 16 1 0 -0.822995 -1.277854 1.317253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5927174 4.0309016 2.4710750 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 231.7554858176 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 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619321795 A.U. after 10 cycles NFock= 10 Conv=0.74D-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= 5.18D-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= 4.14D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.08D-11 9.59D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.52D-12 3.58D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.95D-14 7.96D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.90D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 303 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17057 -11.16994 -11.16987 -11.16965 -11.15033 Alpha occ. eigenvalues -- -11.15032 -1.10057 -1.03242 -0.95516 -0.87212 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65476 -0.63092 -0.60682 Alpha occ. eigenvalues -- -0.57230 -0.52884 -0.50795 -0.50752 -0.50302 Alpha occ. eigenvalues -- -0.47903 -0.33694 -0.28125 Alpha virt. eigenvalues -- 0.14425 0.20655 0.28004 0.28801 0.30976 Alpha virt. eigenvalues -- 0.32787 0.33094 0.34106 0.37762 0.38030 Alpha virt. eigenvalues -- 0.38463 0.38828 0.41874 0.53030 0.53992 Alpha virt. eigenvalues -- 0.57315 0.57365 0.88002 0.88838 0.89359 Alpha virt. eigenvalues -- 0.93580 0.97952 0.98269 1.06962 1.07135 Alpha virt. eigenvalues -- 1.07509 1.09176 1.12124 1.14689 1.20029 Alpha virt. eigenvalues -- 1.26121 1.28975 1.29583 1.31554 1.33179 Alpha virt. eigenvalues -- 1.34300 1.38371 1.40624 1.41966 1.43389 Alpha virt. eigenvalues -- 1.45967 1.48855 1.61271 1.62713 1.67703 Alpha virt. eigenvalues -- 1.77714 1.95809 2.00013 2.28259 2.30752 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303492 0.407707 0.438405 -0.044519 -0.049762 0.438440 2 H 0.407707 0.468727 -0.042377 -0.002383 0.002276 -0.042386 3 C 0.438405 -0.042377 5.372791 0.387674 0.397091 -0.112992 4 H -0.044519 -0.002383 0.387674 0.471808 -0.024086 0.003393 5 H -0.049762 0.002276 0.397091 -0.024086 0.474396 0.000550 6 C 0.438440 -0.042386 -0.112992 0.003393 0.000550 5.372912 7 H -0.044525 -0.002382 0.003393 -0.000062 -0.000042 0.387676 8 H -0.049751 0.002276 0.000552 -0.000042 0.001857 0.397096 9 C -0.052415 0.000008 -0.055646 0.001078 -0.006371 -0.055647 10 H 0.000008 0.000004 0.000215 -0.000016 0.000396 0.000215 11 C -0.055648 0.000215 0.093479 -0.010539 -0.020953 -0.018491 12 H 0.001078 -0.000016 -0.010537 -0.000288 -0.000561 0.000187 13 H -0.006372 0.000396 -0.020955 -0.000561 0.000956 0.000460 14 C -0.055649 0.000216 -0.018491 0.000187 0.000460 0.093379 15 H 0.001080 -0.000016 0.000187 0.000000 -0.000011 -0.010546 16 H -0.006374 0.000397 0.000461 -0.000011 -0.000005 -0.020966 7 8 9 10 11 12 1 C -0.044525 -0.049751 -0.052415 0.000008 -0.055648 0.001078 2 H -0.002382 0.002276 0.000008 0.000004 0.000215 -0.000016 3 C 0.003393 0.000552 -0.055646 0.000215 0.093479 -0.010537 4 H -0.000062 -0.000042 0.001078 -0.000016 -0.010539 -0.000288 5 H -0.000042 0.001857 -0.006371 0.000396 -0.020953 -0.000561 6 C 0.387676 0.397096 -0.055647 0.000215 -0.018491 0.000187 7 H 0.471794 -0.024075 0.001080 -0.000016 0.000187 0.000000 8 H -0.024075 0.474357 -0.006373 0.000396 0.000461 -0.000011 9 C 0.001080 -0.006373 5.303487 0.407707 0.438406 -0.044519 10 H -0.000016 0.000396 0.407707 0.468726 -0.042377 -0.002383 11 C 0.000187 0.000461 0.438406 -0.042377 5.372792 0.387674 12 H 0.000000 -0.000011 -0.044519 -0.002383 0.387674 0.471809 13 H -0.000011 -0.000005 -0.049761 0.002276 0.397091 -0.024086 14 C -0.010547 -0.020964 0.438439 -0.042386 -0.112991 0.003393 15 H -0.000289 -0.000562 -0.044525 -0.002382 0.003393 -0.000062 16 H -0.000562 0.000957 -0.049752 0.002276 0.000552 -0.000042 13 14 15 16 1 C -0.006372 -0.055649 0.001080 -0.006374 2 H 0.000396 0.000216 -0.000016 0.000397 3 C -0.020955 -0.018491 0.000187 0.000461 4 H -0.000561 0.000187 0.000000 -0.000011 5 H 0.000956 0.000460 -0.000011 -0.000005 6 C 0.000460 0.093379 -0.010546 -0.020966 7 H -0.000011 -0.010547 -0.000289 -0.000562 8 H -0.000005 -0.020964 -0.000562 0.000957 9 C -0.049761 0.438439 -0.044525 -0.049752 10 H 0.002276 -0.042386 -0.002382 0.002276 11 C 0.397091 -0.112991 0.003393 0.000552 12 H -0.024086 0.003393 -0.000062 -0.000042 13 H 0.474398 0.000550 -0.000042 0.001857 14 C 0.000550 5.372912 0.387676 0.397097 15 H -0.000042 0.387676 0.471794 -0.024076 16 H 0.001857 0.397097 -0.024076 0.474359 Mulliken charges: 1 1 C -0.225196 2 H 0.207340 3 C -0.433249 4 H 0.218367 5 H 0.223807 6 C -0.433282 7 H 0.218383 8 H 0.223831 9 C -0.225196 10 H 0.207341 11 C -0.433250 12 H 0.218365 13 H 0.223807 14 C -0.433283 15 H 0.218382 16 H 0.223832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017856 3 C 0.008925 6 C 0.008932 9 C -0.017855 11 C 0.008923 14 C 0.008931 APT charges: 1 1 C -0.212036 2 H 0.027458 3 C 0.084102 4 H 0.017879 5 H -0.009694 6 C 0.084048 7 H 0.017902 8 H -0.009659 9 C -0.212031 10 H 0.027458 11 C 0.084100 12 H 0.017877 13 H -0.009695 14 C 0.084046 15 H 0.017902 16 H -0.009660 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184577 3 C 0.092287 6 C 0.092292 9 C -0.184572 11 C 0.092282 14 C 0.092288 Electronic spatial extent (au): = 569.9576 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3684 YY= -35.6462 ZZ= -36.8750 XY= -0.0001 XZ= 2.0264 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4052 YY= 3.3170 ZZ= 2.0882 XY= -0.0001 XZ= 2.0264 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= -0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0036 XXZ= -0.0003 XZZ= 0.0001 YZZ= -0.0011 YYZ= 0.0001 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.8832 YYYY= -308.1171 ZZZZ= -86.4811 XXXY= -0.0007 XXXZ= 13.2519 YYYX= -0.0002 YYYZ= 0.0001 ZZZX= 2.6556 ZZZY= 0.0001 XXYY= -111.5056 XXZZ= -73.4963 YYZZ= -68.7983 XXYZ= 0.0001 YYXZ= 4.0250 ZZXY= -0.0001 N-N= 2.317554858176D+02 E-N=-1.001853844309D+03 KE= 2.312293432491D+02 Exact polarizability: 64.172 0.000 70.927 5.793 0.000 49.756 Approx polarizability: 63.875 0.000 69.183 7.392 0.000 45.866 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.7099 -16.1477 -8.5579 -0.0005 -0.0005 0.0005 Low frequencies --- 4.8952 208.7598 395.4143 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0269259 2.5585731 0.4522298 Diagonal vibrational hyperpolarizability: -0.0008464 -0.0027605 -0.0003560 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 -- -817.7099 208.7598 395.4143 Red. masses -- 9.8791 2.2183 6.7590 Frc consts -- 3.8919 0.0570 0.6226 IR Inten -- 5.8349 1.5656 0.0000 Raman Activ -- 0.0000 0.0000 16.9301 Depolar (P) -- 0.3086 0.4940 0.3806 Depolar (U) -- 0.4717 0.6613 0.5513 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 1 0.00 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 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 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 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 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 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 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 -- 418.9960 421.8230 496.7666 Red. masses -- 4.3744 1.9985 1.8031 Frc consts -- 0.4525 0.2095 0.2622 IR Inten -- 0.0001 6.3682 0.0000 Raman Activ -- 17.2423 0.0002 3.8645 Depolar (P) -- 0.7500 0.7497 0.5432 Depolar (U) -- 0.8571 0.8570 0.7040 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 0.16 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 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 8 1 -0.25 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 0.16 -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 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 527.6667 574.3278 875.9370 Red. masses -- 1.5773 2.6398 1.6017 Frc consts -- 0.2587 0.5130 0.7241 IR Inten -- 1.2812 0.0000 170.8362 Raman Activ -- 0.0000 36.1566 0.0007 Depolar (P) -- 0.7322 0.7494 0.7224 Depolar (U) -- 0.8454 0.8568 0.8388 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.01 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.32 0.00 0.18 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 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 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 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 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 0.12 13 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 14 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.36 0.03 0.12 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 -- 876.4303 904.8041 909.1146 Red. masses -- 1.3901 1.1808 1.1446 Frc consts -- 0.6291 0.5696 0.5574 IR Inten -- 0.0115 30.2046 0.0000 Raman Activ -- 9.7938 0.0000 0.7423 Depolar (P) -- 0.7223 0.7473 0.7500 Depolar (U) -- 0.8388 0.8554 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 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 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 7 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 -0.21 0.11 0.25 8 1 -0.14 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 9 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 10 1 -0.41 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 12 1 -0.30 0.02 0.16 0.42 0.02 -0.17 0.21 -0.11 -0.25 13 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 14 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 15 1 -0.30 -0.02 0.16 -0.42 0.02 0.17 -0.21 -0.11 0.25 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 -- 1018.7383 1087.5918 1097.2424 Red. masses -- 1.2976 1.9423 1.2717 Frc consts -- 0.7934 1.3536 0.9020 IR Inten -- 3.5040 0.0000 38.9056 Raman Activ -- 0.0000 36.1609 0.0000 Depolar (P) -- 0.1052 0.1286 0.7194 Depolar (U) -- 0.1905 0.2279 0.8368 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 4 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 5 1 0.24 0.29 -0.10 0.03 -0.09 -0.01 0.25 0.08 -0.05 6 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 7 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 8 1 -0.24 0.29 0.10 0.03 0.09 -0.01 0.24 -0.08 -0.05 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 13 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 0.25 -0.08 -0.05 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 1 0.24 0.29 -0.10 -0.03 0.09 0.01 0.24 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.2589 1135.6980 1136.8814 Red. masses -- 1.0526 1.7034 1.0261 Frc consts -- 0.7603 1.2945 0.7814 IR Inten -- 0.0001 4.1915 2.7454 Raman Activ -- 3.5530 0.0000 0.0000 Depolar (P) -- 0.7500 0.7448 0.1382 Depolar (U) -- 0.8571 0.8537 0.2428 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 3 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 4 1 -0.26 0.16 -0.10 0.31 -0.27 0.10 -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 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 7 1 0.26 0.16 0.10 0.31 0.27 0.10 0.24 0.12 0.06 8 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 12 1 -0.26 -0.16 -0.10 0.31 0.27 0.10 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 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 15 1 0.26 -0.16 0.10 0.31 -0.27 0.10 -0.24 0.12 -0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 19 20 21 A A A Frequencies -- 1164.8181 1221.7102 1246.9062 Red. masses -- 1.2580 1.1711 1.2331 Frc consts -- 1.0057 1.0299 1.1296 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.8889 12.5100 7.7228 Depolar (P) -- 0.6629 0.0845 0.7500 Depolar (U) -- 0.7973 0.1559 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.19 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 5 1 -0.16 0.00 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 7 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 8 1 -0.16 0.00 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 -0.19 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 13 1 0.16 0.00 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 16 1 0.16 0.00 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1266.7748 1368.2117 1391.7733 Red. masses -- 1.3428 1.4586 1.8744 Frc consts -- 1.2696 1.6088 2.1392 IR Inten -- 6.1578 2.9198 0.0000 Raman Activ -- 0.0000 0.0000 23.8978 Depolar (P) -- 0.7134 0.5927 0.2100 Depolar (U) -- 0.8327 0.7443 0.3471 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.23 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 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 0.40 0.08 -0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 0.23 -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 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 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 -0.07 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1412.2241 1414.6439 1575.4956 Red. masses -- 1.3637 1.9636 1.3997 Frc consts -- 1.6024 2.3152 2.0470 IR Inten -- 0.0000 1.1763 4.9454 Raman Activ -- 26.0891 0.0003 0.0000 Depolar (P) -- 0.7500 0.7500 0.6677 Depolar (U) -- 0.8571 0.8571 0.8007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 4 1 0.04 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 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 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 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 12 1 0.04 -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 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 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 -- 1606.0973 1677.9259 1679.5417 Red. masses -- 1.2425 1.4353 1.2238 Frc consts -- 1.8884 2.3808 2.0340 IR Inten -- 0.0000 0.1958 11.4973 Raman Activ -- 18.3547 0.0012 0.0000 Depolar (P) -- 0.7500 0.7392 0.7483 Depolar (U) -- 0.8571 0.8501 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 4 1 -0.07 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 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -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 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 12 1 -0.07 -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 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -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 -- 1680.7665 1732.6426 3300.0229 Red. masses -- 1.2192 2.5291 1.0607 Frc consts -- 2.0292 4.4734 6.8057 IR Inten -- 0.0000 0.0000 18.9685 Raman Activ -- 18.7485 3.3676 0.2784 Depolar (P) -- 0.7469 0.7500 0.7500 Depolar (U) -- 0.8551 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.27 3 6 0.01 -0.06 0.03 -0.02 0.12 -0.03 -0.01 -0.03 0.01 4 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.12 0.34 0.18 5 1 0.07 0.33 0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.28 6 6 0.01 0.06 0.03 0.02 0.12 0.03 0.00 0.03 0.01 7 1 -0.06 -0.15 -0.32 -0.03 -0.02 -0.22 0.10 -0.29 0.15 8 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.23 9 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.27 11 6 -0.01 -0.06 -0.03 -0.02 -0.12 -0.03 -0.01 0.03 0.01 12 1 0.06 0.15 0.33 0.03 0.02 0.22 0.12 -0.34 0.18 13 1 -0.07 0.33 -0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.28 14 6 -0.01 0.06 -0.03 0.02 -0.12 0.03 0.00 -0.03 0.01 15 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.10 0.29 0.15 16 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.23 34 35 36 A A A Frequencies -- 3300.6326 3304.6403 3306.9551 Red. masses -- 1.0588 1.0641 1.0571 Frc consts -- 6.7964 6.8468 6.8110 IR Inten -- 0.1077 0.0152 41.9754 Raman Activ -- 47.8603 142.1572 0.0431 Depolar (P) -- 0.7500 0.2921 0.4317 Depolar (U) -- 0.8571 0.4522 0.6031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.01 0.00 -0.02 0.15 0.00 0.37 0.00 0.00 0.01 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 1 -0.10 -0.29 -0.15 -0.10 -0.29 -0.15 0.11 0.30 0.16 5 1 0.05 -0.01 0.30 0.04 -0.01 0.23 -0.05 0.02 -0.33 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 0.12 -0.34 0.18 -0.10 0.28 -0.15 -0.11 0.31 -0.16 8 1 -0.06 -0.01 -0.34 0.04 0.01 0.22 0.06 0.02 0.34 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.01 0.00 -0.02 -0.15 0.00 -0.37 0.00 0.00 -0.01 11 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 1 -0.10 0.29 -0.15 0.10 -0.29 0.15 -0.11 0.30 -0.16 13 1 0.05 0.01 0.30 -0.04 -0.01 -0.23 0.05 0.02 0.33 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.12 0.34 0.18 0.10 0.28 0.15 0.11 0.31 0.16 16 1 -0.06 0.01 -0.34 -0.04 0.01 -0.22 -0.06 0.02 -0.34 37 38 39 A A A Frequencies -- 3316.8943 3319.6164 3373.3745 Red. masses -- 1.0874 1.0828 1.1146 Frc consts -- 7.0485 7.0305 7.4733 IR Inten -- 26.8272 0.0003 6.4644 Raman Activ -- 0.0004 325.9563 0.0246 Depolar (P) -- 0.2765 0.1353 0.6271 Depolar (U) -- 0.4332 0.2384 0.7708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.57 0.20 0.00 0.51 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 0.08 0.04 0.04 0.13 0.07 -0.10 -0.30 -0.14 5 1 -0.04 0.01 -0.22 -0.04 0.02 -0.27 -0.06 0.03 -0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 0.03 -0.08 0.04 0.04 -0.13 0.07 0.10 -0.29 0.14 8 1 -0.04 -0.01 -0.22 -0.04 -0.02 -0.27 0.06 0.03 0.35 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.57 -0.20 0.00 -0.51 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 -0.08 0.04 -0.04 0.13 -0.07 0.10 -0.30 0.14 13 1 -0.04 -0.01 -0.22 0.04 0.02 0.27 0.06 0.03 0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.03 0.08 0.04 -0.04 -0.13 -0.07 -0.10 -0.29 -0.14 16 1 -0.04 0.01 -0.22 0.04 -0.02 0.27 -0.06 0.03 -0.35 40 41 42 A A A Frequencies -- 3378.9611 3379.3264 3383.8001 Red. masses -- 1.1146 1.1136 1.1123 Frc consts -- 7.4979 7.4928 7.5036 IR Inten -- 0.0012 0.0144 43.0439 Raman Activ -- 125.6222 93.6531 0.0301 Depolar (P) -- 0.6409 0.7500 0.7499 Depolar (U) -- 0.7812 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 4 1 0.09 0.28 0.14 0.10 0.29 0.14 -0.09 -0.27 -0.13 5 1 0.06 -0.03 0.34 0.06 -0.03 0.38 -0.06 0.03 -0.36 6 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.10 -0.29 0.14 -0.09 0.27 -0.13 -0.09 0.28 -0.13 8 1 0.06 0.03 0.35 -0.05 -0.03 -0.36 -0.06 -0.03 -0.37 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.09 0.28 -0.14 0.10 -0.28 0.14 -0.09 0.27 -0.13 13 1 -0.06 -0.03 -0.34 0.06 0.03 0.38 -0.06 -0.03 -0.36 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.10 -0.29 -0.14 -0.09 -0.28 -0.13 -0.09 -0.28 -0.13 16 1 -0.06 0.03 -0.35 -0.05 0.03 -0.37 -0.06 0.03 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 392.95716 447.72644 730.34660 X 0.99990 -0.00001 0.01382 Y 0.00001 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22042 0.19345 0.11859 Rotational constants (GHZ): 4.59272 4.03090 2.47107 1 imaginary frequencies ignored. Zero-point vibrational energy 400732.3 (Joules/Mol) 95.77731 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 300.36 568.91 602.84 606.91 714.74 (Kelvin) 759.19 826.33 1260.28 1260.99 1301.81 1308.01 1465.74 1564.80 1578.69 1593.10 1634.01 1635.72 1675.91 1757.77 1794.02 1822.60 1968.55 2002.45 2031.87 2035.35 2266.78 2310.81 2414.16 2416.48 2418.25 2492.88 4747.99 4748.87 4754.63 4757.96 4772.27 4776.18 4853.53 4861.57 4862.09 4868.53 Zero-point correction= 0.152631 (Hartree/Particle) Thermal correction to Energy= 0.157994 Thermal correction to Enthalpy= 0.158938 Thermal correction to Gibbs Free Energy= 0.124121 Sum of electronic and zero-point Energies= -231.466691 Sum of electronic and thermal Energies= -231.461328 Sum of electronic and thermal Enthalpies= -231.460384 Sum of electronic and thermal Free Energies= -231.495200 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.142 20.857 73.277 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.365 14.895 7.793 Vibration 1 0.642 1.827 2.054 Vibration 2 0.762 1.480 0.980 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.886 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.189 0.592 Vibration 7 0.931 1.087 0.496 Q Log10(Q) Ln(Q) Total Bot 0.809548D-57 -57.091757 -131.458630 Total V=0 0.129843D+14 13.113418 30.194760 Vib (Bot) 0.215852D-69 -69.665845 -160.411535 Vib (Bot) 1 0.951882D+00 -0.021417 -0.049314 Vib (Bot) 2 0.452266D+00 -0.344606 -0.793484 Vib (Bot) 3 0.419393D+00 -0.377379 -0.868947 Vib (Bot) 4 0.415683D+00 -0.381238 -0.877833 Vib (Bot) 5 0.331794D+00 -0.479131 -1.103241 Vib (Bot) 6 0.303745D+00 -0.517490 -1.191566 Vib (Bot) 7 0.266828D+00 -0.573768 -1.321150 Vib (V=0) 0.346203D+01 0.539331 1.241854 Vib (V=0) 1 0.157521D+01 0.197339 0.454390 Vib (V=0) 2 0.117420D+01 0.069742 0.160587 Vib (V=0) 3 0.115260D+01 0.061680 0.142023 Vib (V=0) 4 0.115022D+01 0.060783 0.139957 Vib (V=0) 5 0.110007D+01 0.041421 0.095376 Vib (V=0) 6 0.108503D+01 0.035442 0.081609 Vib (V=0) 7 0.106674D+01 0.028060 0.064610 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128319D+06 5.108290 11.762272 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122176 -0.000011627 -0.000170424 2 1 -0.000004600 0.000004196 0.000009657 3 6 0.000072297 0.000185795 0.000095752 4 1 -0.000007673 0.000094387 -0.000036707 5 1 0.000028858 -0.000004796 0.000031277 6 6 0.000072046 -0.000165430 0.000084382 7 1 -0.000027137 -0.000103051 -0.000022150 8 1 0.000010939 0.000000684 0.000039093 9 6 -0.000123387 -0.000009051 0.000169366 10 1 0.000004151 0.000004009 -0.000009288 11 6 -0.000069886 0.000184653 -0.000094125 12 1 0.000005994 0.000093975 0.000036747 13 1 -0.000028386 -0.000005241 -0.000031906 14 6 -0.000071504 -0.000166166 -0.000084562 15 1 0.000025735 -0.000103094 0.000022517 16 1 -0.000009624 0.000000756 -0.000039627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185795 RMS 0.000081116 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000250585 RMS 0.000067929 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07438 0.00545 0.01088 0.01455 0.01664 Eigenvalues --- 0.02073 0.02901 0.03077 0.04507 0.04657 Eigenvalues --- 0.04986 0.05230 0.06164 0.06298 0.06410 Eigenvalues --- 0.06669 0.06716 0.06842 0.07148 0.08315 Eigenvalues --- 0.08365 0.08705 0.10396 0.12708 0.13932 Eigenvalues --- 0.16250 0.17250 0.18092 0.36700 0.38832 Eigenvalues --- 0.38925 0.39081 0.39159 0.39280 0.39288 Eigenvalues --- 0.39656 0.39732 0.39840 0.39845 0.47226 Eigenvalues --- 0.51540 0.54483 Eigenvalue 1 is -7.44D-02 should be greater than 0.000000 Eigenvector: R6 R9 R11 R2 R3 1 0.55186 -0.55172 -0.14728 -0.14728 0.14726 R12 D10 D41 D4 D35 1 0.14726 -0.11258 -0.11258 -0.11255 -0.11254 Angle between quadratic step and forces= 47.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043967 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R2 2.62489 0.00025 0.00000 0.00051 0.00051 2.62540 R3 2.62486 0.00025 0.00000 0.00042 0.00042 2.62528 R4 2.03309 0.00010 0.00000 0.00024 0.00024 2.03333 R5 2.02994 0.00003 0.00000 0.00009 0.00009 2.03002 R6 3.81961 -0.00015 0.00000 -0.00177 -0.00177 3.81784 R7 2.03307 0.00011 0.00000 0.00026 0.00026 2.03333 R8 2.02991 0.00004 0.00000 0.00011 0.00011 2.03002 R9 3.81951 -0.00010 0.00000 -0.00122 -0.00122 3.81829 R10 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R11 2.62489 0.00025 0.00000 0.00051 0.00051 2.62540 R12 2.62486 0.00025 0.00000 0.00042 0.00042 2.62528 R13 2.03309 0.00010 0.00000 0.00024 0.00024 2.03333 R14 2.02994 0.00004 0.00000 0.00009 0.00009 2.03002 R15 2.03307 0.00011 0.00000 0.00026 0.00026 2.03333 R16 2.02991 0.00004 0.00000 0.00011 0.00011 2.03002 A1 2.06291 -0.00004 0.00000 -0.00009 -0.00009 2.06282 A2 2.06285 -0.00003 0.00000 -0.00001 -0.00001 2.06284 A3 2.10290 0.00008 0.00000 0.00024 0.00024 2.10314 A4 2.07702 0.00005 0.00000 0.00003 0.00003 2.07706 A5 2.07479 -0.00002 0.00000 -0.00007 -0.00007 2.07472 A6 1.77791 -0.00004 0.00000 -0.00025 -0.00025 1.77766 A7 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 A8 1.75529 -0.00002 0.00000 0.00000 0.00000 1.75529 A9 1.68295 0.00002 0.00000 0.00025 0.00025 1.68320 A10 2.07702 0.00005 0.00000 0.00007 0.00007 2.07709 A11 2.07488 -0.00002 0.00000 -0.00011 -0.00011 2.07477 A12 1.77796 -0.00005 0.00000 -0.00038 -0.00038 1.77759 A13 1.98661 -0.00001 0.00000 -0.00009 -0.00009 1.98652 A14 1.75501 0.00000 0.00000 0.00027 0.00027 1.75528 A15 1.68276 0.00003 0.00000 0.00036 0.00036 1.68312 A16 2.06291 -0.00004 0.00000 -0.00009 -0.00009 2.06282 A17 2.06285 -0.00003 0.00000 -0.00001 -0.00001 2.06284 A18 2.10290 0.00008 0.00000 0.00024 0.00024 2.10314 A19 1.77792 -0.00004 0.00000 -0.00026 -0.00026 1.77766 A20 1.75531 -0.00002 0.00000 -0.00003 -0.00003 1.75529 A21 1.68294 0.00002 0.00000 0.00027 0.00027 1.68320 A22 2.07702 0.00005 0.00000 0.00004 0.00004 2.07706 A23 2.07480 -0.00002 0.00000 -0.00008 -0.00008 2.07472 A24 1.98645 0.00000 0.00000 0.00005 0.00005 1.98651 A25 1.77797 -0.00005 0.00000 -0.00039 -0.00039 1.77759 A26 1.75503 0.00000 0.00000 0.00025 0.00025 1.75528 A27 1.68273 0.00004 0.00000 0.00039 0.00039 1.68312 A28 2.07701 0.00005 0.00000 0.00008 0.00008 2.07709 A29 2.07488 -0.00002 0.00000 -0.00011 -0.00011 2.07477 A30 1.98661 -0.00001 0.00000 -0.00009 -0.00009 1.98652 D1 0.31572 -0.00003 0.00000 -0.00011 -0.00011 0.31561 D2 2.87108 0.00001 0.00000 -0.00008 -0.00008 2.87100 D3 -1.59225 0.00000 0.00000 0.00004 0.00004 -1.59222 D4 3.10238 0.00002 0.00000 0.00035 0.00035 3.10273 D5 -0.62545 0.00006 0.00000 0.00038 0.00038 -0.62507 D6 1.19440 0.00006 0.00000 0.00050 0.00050 1.19490 D7 -0.31535 0.00002 0.00000 -0.00017 -0.00017 -0.31552 D8 -2.87118 0.00000 0.00000 0.00010 0.00010 -2.87108 D9 1.59232 0.00000 0.00000 -0.00005 -0.00005 1.59227 D10 -3.10202 -0.00003 0.00000 -0.00062 -0.00062 -3.10264 D11 0.62534 -0.00005 0.00000 -0.00035 -0.00035 0.62499 D12 -1.19435 -0.00005 0.00000 -0.00050 -0.00050 -1.19485 D13 -0.95958 0.00005 0.00000 0.00008 0.00008 -0.95950 D14 -3.10467 0.00002 0.00000 0.00014 0.00014 -3.10453 D15 1.15838 0.00003 0.00000 0.00002 0.00002 1.15839 D16 -3.10466 0.00002 0.00000 0.00013 0.00013 -3.10453 D17 1.03344 0.00000 0.00000 0.00019 0.00019 1.03362 D18 -0.98671 0.00000 0.00000 0.00007 0.00007 -0.98664 D19 1.15837 0.00003 0.00000 0.00002 0.00002 1.15839 D20 -0.98671 0.00000 0.00000 0.00007 0.00007 -0.98664 D21 -3.00686 0.00000 0.00000 -0.00004 -0.00004 -3.00690 D22 0.95944 -0.00005 0.00000 0.00006 0.00006 0.95950 D23 3.10444 -0.00002 0.00000 0.00010 0.00010 3.10454 D24 -1.15855 -0.00003 0.00000 0.00016 0.00016 -1.15839 D25 3.10443 -0.00002 0.00000 0.00011 0.00011 3.10454 D26 -1.03375 0.00001 0.00000 0.00014 0.00014 -1.03361 D27 0.98644 0.00000 0.00000 0.00020 0.00020 0.98664 D28 -1.15855 -0.00003 0.00000 0.00016 0.00016 -1.15839 D29 0.98645 0.00000 0.00000 0.00020 0.00020 0.98664 D30 3.00664 0.00000 0.00000 0.00026 0.00026 3.00690 D31 -1.59229 0.00001 0.00000 0.00007 0.00007 -1.59222 D32 0.31572 -0.00003 0.00000 -0.00011 -0.00011 0.31561 D33 2.87105 0.00001 0.00000 -0.00006 -0.00006 2.87100 D34 1.19438 0.00006 0.00000 0.00052 0.00052 1.19490 D35 3.10239 0.00002 0.00000 0.00034 0.00034 3.10273 D36 -0.62546 0.00006 0.00000 0.00039 0.00039 -0.62507 D37 1.59236 0.00000 0.00000 -0.00009 -0.00009 1.59227 D38 -0.31535 0.00002 0.00000 -0.00017 -0.00017 -0.31552 D39 -2.87117 0.00000 0.00000 0.00009 0.00009 -2.87108 D40 -1.19433 -0.00005 0.00000 -0.00052 -0.00052 -1.19485 D41 -3.10204 -0.00003 0.00000 -0.00060 -0.00060 -3.10264 D42 0.62533 -0.00005 0.00000 -0.00034 -0.00034 0.62499 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.001400 0.001800 YES RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-6.889554D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.389 -DE/DX = 0.0003 ! ! R3 R(1,6) 1.389 -DE/DX = 0.0002 ! ! R4 R(3,4) 1.0759 -DE/DX = 0.0001 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0213 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0759 -DE/DX = 0.0001 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0212 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.389 -DE/DX = 0.0002 ! ! R12 R(9,14) 1.389 -DE/DX = 0.0002 ! ! R13 R(11,12) 1.0759 -DE/DX = 0.0001 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0759 -DE/DX = 0.0001 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1958 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1924 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4872 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 119.0048 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8769 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8666 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8157 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5705 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.4262 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0043 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8818 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8698 -DE/DX = -0.0001 ! ! A13 A(7,6,8) 113.8245 -DE/DX = 0.0 ! ! A14 A(7,6,14) 100.5545 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.415 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1958 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1926 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.4872 -DE/DX = 0.0001 ! ! A19 A(3,11,9) 101.867 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.572 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4252 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0043 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8771 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8154 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8704 -DE/DX = -0.0001 ! ! A26 A(6,14,15) 100.556 -DE/DX = 0.0 ! ! A27 A(6,14,16) 96.4133 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0041 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8819 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8243 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0896 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5006 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2295 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7534 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8357 -DE/DX = 0.0001 ! ! D6 D(6,1,3,11) 68.4343 -DE/DX = 0.0001 ! ! D7 D(2,1,6,7) -18.0683 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.5063 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.2334 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7326 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.8293 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -68.431 -DE/DX = -0.0001 ! ! D13 D(1,3,11,9) -54.9799 -DE/DX = 0.0001 ! ! D14 D(1,3,11,12) -177.8842 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 66.37 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.8841 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 59.2116 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.5342 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 66.37 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.5344 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -172.2801 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.9721 -DE/DX = -0.0001 ! ! D23 D(1,6,14,15) 177.8715 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -66.38 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 177.871 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -59.2295 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.519 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -66.3802 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.5192 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 172.2677 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -91.2317 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0893 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4992 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 68.433 -DE/DX = 0.0001 ! ! D35 D(14,9,11,12) 177.754 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8362 -DE/DX = 0.0001 ! ! D37 D(10,9,14,6) 91.2354 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -18.0683 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -164.5058 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -68.4298 -DE/DX = -0.0001 ! ! D41 D(11,9,14,15) -177.7335 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 35.8289 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RHF|3-21G|C6H10|STH13|14-Dec-2015| 0||# freq=modredundant hf/3-21g geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,-1.413138,0.000033,-0.27756|H,-1.80498 8,0.000037,-1.279528|C,-0.977449,1.205888,0.256755|H,-1.301061,2.12542 6,-0.19845|H,-0.823157,1.27774,1.317382|C,-0.977483,-1.205854,0.256675 |H,-1.300847,-2.125334,-0.198793|H,-0.823069,-1.277831,1.317262|C,1.41 3145,-0.000016,0.277554|H,1.805032,-0.000024,1.279507|C,0.977485,1.205 857,-0.256751|H,1.301153,2.12538,0.198448|H,0.823177,1.277721,-1.31737 4|C,0.977436,-1.205887,-0.256671|H,1.300793,-2.125377,0.198783|H,0.822 989,-1.277858,-1.317253||Version=EM64W-G09RevD.01|State=1-A|HF=-231.61 93218|RMSD=7.370e-009|RMSF=8.112e-005|ZeroPoint=0.1526309|Thermal=0.15 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 13:12:46 2015.