Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3488. 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-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\Attempt 3 \chair calcs for HF freq\chairTSfreqcalc.chk Default route: MaxDisk=10GB ------------------------------------------------- # opt=(calcfc,ts) freq hf/3-21g geom=connectivity ------------------------------------------------- 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=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97685 -1.20644 0.25646 H 0.82267 -1.27885 1.31712 H 1.30045 -2.12583 -0.19938 C 1.41253 -0.00021 -0.27761 H 1.80445 -0.00001 -1.27953 C 0.97721 1.20588 0.25708 H 1.30136 2.12555 -0.19777 H 0.82251 1.27741 1.31771 C -0.97666 1.20639 -0.2571 H -0.82206 1.27783 -1.31776 H -1.30001 2.12636 0.19774 C -1.41244 0.00048 0.27765 H -1.80431 0.00084 1.2796 C -0.97752 -1.206 -0.25647 H -1.3014 -2.1253 0.19935 H -0.82354 -1.27857 -1.31713 Add virtual bond connecting atoms C9 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C1 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0206 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.0204 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8196 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8874 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 96.421 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.9932 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 100.5758 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.8622 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.191 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.5011 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1912 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 119.008 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.877 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 101.8474 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8188 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 100.5757 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 96.4298 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 96.4372 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 100.5593 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 101.839 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8139 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8756 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 119.0237 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1924 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.5063 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1885 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 101.8528 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 100.5692 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 96.4302 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 119.0032 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 118.8909 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8098 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.4838 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8279 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.0664 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.7547 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -91.2514 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 68.4369 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) 66.4248 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -56.4723 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -172.2129 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) -177.8253 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 59.2775 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -56.4631 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) -54.9333 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -177.8304 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 66.429 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -177.787 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 35.7895 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) -68.4728 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -18.0988 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -164.5223 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) 91.2154 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) -66.3331 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) 177.9223 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) 55.0117 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 56.5696 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) -59.175 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) 177.9144 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) 172.3208 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) 56.5763 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) -66.3344 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) 91.2166 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) -68.4833 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -164.5179 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 35.7823 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -18.0786 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -177.7784 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) 68.4469 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 177.7547 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -35.8244 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) -91.2538 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 18.0541 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 164.475 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 0.976852 -1.206445 0.256455 2 1 0 0.822671 -1.278848 1.317120 3 1 0 1.300451 -2.125828 -0.199384 4 6 0 1.412534 -0.000209 -0.277610 5 1 0 1.804452 -0.000010 -1.279532 6 6 0 0.977211 1.205877 0.257079 7 1 0 1.301358 2.125547 -0.197772 8 1 0 0.822511 1.277406 1.317708 9 6 0 -0.976663 1.206394 -0.257100 10 1 0 -0.822062 1.277828 -1.317758 11 1 0 -1.300008 2.126356 0.197743 12 6 0 -1.412439 0.000482 0.277653 13 1 0 -1.804311 0.000845 1.279597 14 6 0 -0.977515 -1.206004 -0.256467 15 1 0 -1.301399 -2.125299 0.199353 16 1 0 -0.823542 -1.278572 -1.317134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074255 0.000000 3 H 1.075998 1.801508 0.000000 4 C 1.389262 2.127444 2.130009 0.000000 5 H 2.121241 3.056456 2.437179 1.075848 0.000000 6 C 2.412322 2.705814 3.378328 1.389259 2.121241 7 H 3.378431 3.756853 4.251376 2.130158 2.437479 8 H 2.705475 2.556254 3.756594 2.127314 3.056413 9 C 3.146705 3.448507 4.036371 2.676673 3.199279 10 H 3.447587 4.022975 4.164217 2.776456 2.921115 11 H 4.036719 4.165836 5.000117 3.479386 4.042456 12 C 2.676907 2.777210 3.479732 2.879026 3.573963 13 H 3.199880 2.922338 4.043473 3.573932 4.424061 14 C 2.020554 2.392102 2.457329 2.677074 3.200067 15 H 2.457231 2.545104 2.632227 3.479790 4.043547 16 H 2.392238 3.106334 2.545301 2.777564 2.922754 6 7 8 9 10 6 C 0.000000 7 H 1.075990 0.000000 8 H 1.074236 1.801477 0.000000 9 C 2.020398 2.457182 2.392090 0.000000 10 H 2.392211 2.545959 3.106494 1.074243 0.000000 11 H 2.456935 2.631262 2.545609 1.075995 1.801437 12 C 2.676533 3.479457 2.776193 1.389275 2.127320 13 H 3.199143 4.042544 2.920831 2.121270 3.056428 14 C 3.146721 4.036822 3.447527 2.412398 2.705536 15 H 4.036352 5.000175 4.164147 3.378459 3.756683 16 H 3.448673 4.166077 4.023047 2.705952 2.556401 11 12 13 14 15 11 H 0.000000 12 C 2.130344 0.000000 13 H 2.437730 1.075851 0.000000 14 C 3.378599 1.389263 2.121218 0.000000 15 H 4.251656 2.130120 2.437280 1.076001 0.000000 16 H 3.757048 2.127469 3.056440 1.074239 1.801396 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 0.976852 1.206445 -0.256455 2 1 0 0.822671 1.278848 -1.317120 3 1 0 1.300451 2.125828 0.199384 4 6 0 1.412534 0.000209 0.277610 5 1 0 1.804452 0.000010 1.279532 6 6 0 0.977211 -1.205877 -0.257079 7 1 0 1.301358 -2.125547 0.197772 8 1 0 0.822511 -1.277406 -1.317708 9 6 0 -0.976663 -1.206394 0.257100 10 1 0 -0.822062 -1.277828 1.317758 11 1 0 -1.300008 -2.126356 -0.197743 12 6 0 -1.412439 -0.000482 -0.277653 13 1 0 -1.804311 -0.000845 -1.279597 14 6 0 -0.977515 1.206004 0.256467 15 1 0 -1.301399 2.125300 -0.199353 16 1 0 -0.823542 1.278572 1.317134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906341 4.0337079 2.4716189 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 231.7588385384 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=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) = -231.619322407 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 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= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52886 -0.50793 -0.50752 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33709 -0.28106 Alpha virt. eigenvalues -- 0.14415 0.20676 0.28002 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33096 0.34110 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53029 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57358 0.88001 0.88841 0.89372 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98265 1.06954 1.07132 Alpha virt. eigenvalues -- 1.07493 1.09163 1.12135 1.14694 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28952 1.29577 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40631 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45974 1.48850 1.61267 1.62741 1.67682 Alpha virt. eigenvalues -- 1.77721 1.95839 2.00058 2.28243 2.30804 Alpha virt. eigenvalues -- 2.75405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373085 0.397087 0.387645 0.438489 -0.042375 -0.112854 2 H 0.397087 0.474369 -0.024079 -0.049703 0.002273 0.000553 3 H 0.387645 -0.024079 0.471810 -0.044511 -0.002381 0.003388 4 C 0.438489 -0.049703 -0.044511 5.303711 0.407699 0.438409 5 H -0.042375 0.002273 -0.002381 0.407699 0.468722 -0.042381 6 C -0.112854 0.000553 0.003388 0.438409 -0.042381 5.373219 7 H 0.003385 -0.000042 -0.000062 -0.044478 -0.002377 0.387642 8 H 0.000556 0.001853 -0.000042 -0.049723 0.002274 0.397085 9 C -0.018450 0.000460 0.000187 -0.055824 0.000214 0.093344 10 H 0.000461 -0.000005 -0.000011 -0.006391 0.000399 -0.021004 11 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010559 12 C -0.055788 -0.006386 0.001084 -0.052660 0.000010 -0.055842 13 H 0.000219 0.000397 -0.000016 0.000010 0.000004 0.000214 14 C 0.093278 -0.021010 -0.010537 -0.055761 0.000220 -0.018448 15 H -0.010542 -0.000564 -0.000291 0.001083 -0.000016 0.000187 16 H -0.020996 0.000958 -0.000564 -0.006379 0.000396 0.000460 7 8 9 10 11 12 1 C 0.003385 0.000556 -0.018450 0.000461 0.000187 -0.055788 2 H -0.000042 0.001853 0.000460 -0.000005 -0.000011 -0.006386 3 H -0.000062 -0.000042 0.000187 -0.000011 0.000000 0.001084 4 C -0.044478 -0.049723 -0.055824 -0.006391 0.001084 -0.052660 5 H -0.002377 0.002274 0.000214 0.000399 -0.000016 0.000010 6 C 0.387642 0.397085 0.093344 -0.021004 -0.010559 -0.055842 7 H 0.471748 -0.024074 -0.010550 -0.000562 -0.000292 0.001084 8 H -0.024074 0.474391 -0.021018 0.000960 -0.000563 -0.006397 9 C -0.010550 -0.021018 5.373164 0.397081 0.387636 0.438427 10 H -0.000562 0.000960 0.397081 0.474385 -0.024078 -0.049728 11 H -0.000292 -0.000563 0.387636 -0.024078 0.471724 -0.044454 12 C 0.001084 -0.006397 0.438427 -0.049728 -0.044454 5.303724 13 H -0.000016 0.000399 -0.042373 0.002274 -0.002375 0.407689 14 C 0.000187 0.000462 -0.112832 0.000557 0.003383 0.438504 15 H 0.000000 -0.000011 0.003386 -0.000042 -0.000062 -0.044497 16 H -0.000011 -0.000005 0.000554 0.001853 -0.000042 -0.049699 13 14 15 16 1 C 0.000219 0.093278 -0.010542 -0.020996 2 H 0.000397 -0.021010 -0.000564 0.000958 3 H -0.000016 -0.010537 -0.000291 -0.000564 4 C 0.000010 -0.055761 0.001083 -0.006379 5 H 0.000004 0.000220 -0.000016 0.000396 6 C 0.000214 -0.018448 0.000187 0.000460 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000399 0.000462 -0.000011 -0.000005 9 C -0.042373 -0.112832 0.003386 0.000554 10 H 0.002274 0.000557 -0.000042 0.001853 11 H -0.002375 0.003383 -0.000062 -0.000042 12 C 0.407689 0.438504 -0.044497 -0.049699 13 H 0.468710 -0.042375 -0.002380 0.002273 14 C -0.042375 5.373030 0.387641 0.397081 15 H -0.002380 0.387641 0.471805 -0.024091 16 H 0.002273 0.397081 -0.024091 0.474363 Mulliken charges: 1 1 C -0.433388 2 H 0.223848 3 H 0.218383 4 C -0.225054 5 H 0.207336 6 C -0.433412 7 H 0.218418 8 H 0.223852 9 C -0.433408 10 H 0.223851 11 H 0.218439 12 C -0.225072 13 H 0.207346 14 C -0.433379 15 H 0.218394 16 H 0.223846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008843 4 C -0.017718 6 C 0.008858 9 C 0.008882 12 C -0.017726 14 C 0.008861 APT charges: 1 1 C -0.980385 2 H 0.401586 3 H 0.531831 4 C -0.373677 5 H 0.467481 6 C -0.980193 7 H 0.531967 8 H 0.401378 9 C -0.980145 10 H 0.401410 11 H 0.531966 12 C -0.373844 13 H 0.467502 14 C -0.980391 15 H 0.531848 16 H 0.401665 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046968 4 C 0.093805 6 C -0.046848 9 C -0.046769 12 C 0.093659 14 C -0.046878 Electronic spatial extent (au): = 569.8918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6415 ZZ= -36.8766 XY= -0.0025 XZ= 2.0266 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3229 ZZ= 2.0878 XY= -0.0025 XZ= 2.0266 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= -0.0073 ZZZ= 0.0001 XYY= -0.0006 XXY= -0.0015 XXZ= 0.0016 XZZ= -0.0008 YZZ= 0.0037 YYZ= 0.0006 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6439 YYYY= -308.2284 ZZZZ= -86.4949 XXXY= -0.0176 XXXZ= 13.2424 YYYX= -0.0054 YYYZ= 0.0046 ZZZX= 2.6572 ZZZY= 0.0010 XXYY= -111.4847 XXZZ= -73.4644 YYZZ= -68.8237 XXYZ= 0.0013 YYXZ= 4.0257 ZZXY= -0.0009 N-N= 2.317588385384D+02 E-N=-1.001858424543D+03 KE= 2.312266660146D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.867 -0.002 69.193 7.399 0.002 45.874 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017874 -0.000020201 -0.000002381 2 1 0.000015134 0.000017911 -0.000012953 3 1 -0.000013342 -0.000011748 0.000014462 4 6 -0.000026968 -0.000015017 0.000020673 5 1 0.000004798 0.000000796 0.000001754 6 6 -0.000008662 0.000019333 0.000000133 7 1 -0.000006443 0.000003878 -0.000004214 8 1 0.000021592 -0.000001027 0.000003808 9 6 0.000048315 0.000002588 -0.000012552 10 1 -0.000014717 -0.000005847 -0.000000624 11 1 -0.000020773 -0.000020542 0.000013418 12 6 -0.000026064 0.000000819 -0.000019828 13 1 0.000005542 0.000005024 0.000000800 14 6 0.000004601 -0.000014010 -0.000002801 15 1 0.000000269 0.000005480 0.000002538 16 1 -0.000001157 0.000032563 -0.000002234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048315 RMS 0.000014881 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023321 RMS 0.000008969 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 --- -0.07446 0.00547 0.01088 0.01453 0.01663 Eigenvalues --- 0.02072 0.02899 0.03080 0.04509 0.04662 Eigenvalues --- 0.04988 0.05229 0.06164 0.06299 0.06414 Eigenvalues --- 0.06666 0.06715 0.06839 0.07155 0.08322 Eigenvalues --- 0.08362 0.08701 0.10411 0.12713 0.13931 Eigenvalues --- 0.16253 0.17254 0.18086 0.36653 0.38834 Eigenvalues --- 0.38929 0.39059 0.39132 0.39255 0.39259 Eigenvalues --- 0.39640 0.39717 0.39821 0.39823 0.47162 Eigenvalues --- 0.51474 0.54401 Eigenvectors required to have negative eigenvalues: R9 R4 R12 R14 R3 1 -0.55166 0.55166 0.14749 -0.14748 -0.14747 R6 D36 D16 D38 D4 1 0.14747 -0.11271 -0.11267 -0.11259 -0.11258 RFO step: Lambda0=1.954367716D-09 Lambda=-1.44112061D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050157 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R2 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R3 2.62533 0.00000 0.00000 0.00001 0.00001 2.62534 R4 3.81829 0.00001 0.00000 -0.00023 -0.00023 3.81806 R5 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R6 2.62532 0.00001 0.00000 0.00002 0.00002 2.62534 R7 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R9 3.81800 0.00000 0.00000 0.00006 0.00006 3.81806 R10 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R11 2.03334 -0.00001 0.00000 0.00000 0.00000 2.03333 R12 2.62535 -0.00002 0.00000 -0.00001 -0.00001 2.62534 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62533 -0.00002 0.00000 0.00001 0.00001 2.62534 R15 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R16 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A2 2.07498 -0.00001 0.00000 -0.00023 -0.00023 2.07474 A3 1.68286 0.00002 0.00000 0.00030 0.00030 1.68316 A4 2.07682 0.00002 0.00000 0.00025 0.00025 2.07707 A5 1.75538 0.00000 0.00000 -0.00009 -0.00009 1.75528 A6 1.77783 -0.00002 0.00000 -0.00021 -0.00021 1.77762 A7 2.06282 -0.00001 0.00000 0.00001 0.00001 2.06283 A8 2.10314 0.00001 0.00000 0.00000 0.00000 2.10314 A9 2.06283 -0.00001 0.00000 0.00000 0.00000 2.06283 A10 2.07708 0.00001 0.00000 -0.00001 -0.00001 2.07707 A11 2.07479 -0.00001 0.00000 -0.00005 -0.00005 2.07474 A12 1.77757 -0.00001 0.00000 0.00005 0.00005 1.77762 A13 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A14 1.75538 0.00000 0.00000 -0.00009 -0.00009 1.75528 A15 1.68302 0.00002 0.00000 0.00014 0.00014 1.68316 A16 1.68315 0.00001 0.00000 0.00001 0.00001 1.68316 A17 1.75509 0.00001 0.00000 0.00019 0.00019 1.75528 A18 1.77743 0.00001 0.00000 0.00020 0.00020 1.77762 A19 1.98643 0.00001 0.00000 0.00009 0.00009 1.98651 A20 2.07477 -0.00001 0.00000 -0.00003 -0.00003 2.07474 A21 2.07735 -0.00002 0.00000 -0.00028 -0.00028 2.07707 A22 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A23 2.10323 -0.00001 0.00000 -0.00009 -0.00009 2.10314 A24 2.06278 0.00001 0.00000 0.00005 0.00005 2.06283 A25 1.77767 0.00001 0.00000 -0.00004 -0.00004 1.77762 A26 1.75526 0.00000 0.00000 0.00002 0.00002 1.75528 A27 1.68303 0.00000 0.00000 0.00013 0.00013 1.68316 A28 2.07700 0.00000 0.00000 0.00008 0.00008 2.07707 A29 2.07504 -0.00001 0.00000 -0.00029 -0.00029 2.07474 A30 1.98636 0.00001 0.00000 0.00016 0.00016 1.98651 D1 2.87078 0.00000 0.00000 0.00025 0.00025 2.87103 D2 -0.62531 0.00000 0.00000 0.00028 0.00028 -0.62503 D3 0.31532 -0.00001 0.00000 0.00025 0.00025 0.31556 D4 3.10240 0.00000 0.00000 0.00028 0.00028 3.10268 D5 -1.59264 0.00000 0.00000 0.00039 0.00039 -1.59224 D6 1.19445 0.00001 0.00000 0.00043 0.00043 1.19487 D7 1.15933 -0.00001 0.00000 -0.00094 -0.00094 1.15839 D8 -0.98563 -0.00001 0.00000 -0.00101 -0.00101 -0.98664 D9 -3.00568 -0.00002 0.00000 -0.00122 -0.00122 -3.00690 D10 -3.10364 -0.00001 0.00000 -0.00090 -0.00090 -3.10453 D11 1.03459 0.00000 0.00000 -0.00097 -0.00097 1.03362 D12 -0.98547 -0.00002 0.00000 -0.00117 -0.00117 -0.98664 D13 -0.95877 0.00000 0.00000 -0.00073 -0.00073 -0.95950 D14 -3.10373 0.00000 0.00000 -0.00081 -0.00081 -3.10453 D15 1.15940 -0.00001 0.00000 -0.00101 -0.00101 1.15839 D16 -3.10297 0.00000 0.00000 0.00028 0.00028 -3.10268 D17 0.62464 0.00001 0.00000 0.00039 0.00039 0.62503 D18 -1.19508 -0.00001 0.00000 0.00020 0.00020 -1.19487 D19 -0.31588 0.00000 0.00000 0.00032 0.00032 -0.31556 D20 -2.87146 0.00001 0.00000 0.00042 0.00042 -2.87103 D21 1.59201 -0.00001 0.00000 0.00024 0.00024 1.59224 D22 -1.15773 0.00000 0.00000 -0.00066 -0.00066 -1.15839 D23 3.10533 -0.00002 0.00000 -0.00080 -0.00080 3.10453 D24 0.96013 0.00000 0.00000 -0.00064 -0.00064 0.95950 D25 0.98733 0.00000 0.00000 -0.00068 -0.00068 0.98664 D26 -1.03280 -0.00001 0.00000 -0.00082 -0.00082 -1.03362 D27 3.10519 0.00000 0.00000 -0.00066 -0.00066 3.10453 D28 3.00757 0.00000 0.00000 -0.00067 -0.00067 3.00690 D29 0.98744 -0.00001 0.00000 -0.00080 -0.00080 0.98664 D30 -1.15775 0.00000 0.00000 -0.00064 -0.00064 -1.15839 D31 1.59203 0.00000 0.00000 0.00022 0.00022 1.59224 D32 -1.19526 0.00000 0.00000 0.00038 0.00038 -1.19487 D33 -2.87138 0.00001 0.00000 0.00034 0.00034 -2.87103 D34 0.62452 0.00001 0.00000 0.00051 0.00051 0.62503 D35 -0.31553 -0.00001 0.00000 -0.00003 -0.00003 -0.31556 D36 -3.10282 -0.00001 0.00000 0.00014 0.00014 -3.10268 D37 1.19462 0.00000 0.00000 0.00025 0.00025 1.19487 D38 3.10240 0.00000 0.00000 0.00028 0.00028 3.10268 D39 -0.62525 0.00000 0.00000 0.00022 0.00022 -0.62503 D40 -1.59268 0.00000 0.00000 0.00043 0.00043 -1.59224 D41 0.31510 0.00000 0.00000 0.00046 0.00046 0.31556 D42 2.87063 0.00000 0.00000 0.00040 0.00040 2.87103 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001698 0.001800 YES RMS Displacement 0.000502 0.001200 YES Predicted change in Energy=-7.107885D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0206 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0204 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8196 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8874 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.421 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.9932 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.5758 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8622 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.191 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5011 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1912 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.008 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.877 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8474 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8188 -DE/DX = 0.0 ! ! A14 A(7,6,9) 100.5757 -DE/DX = 0.0 ! ! A15 A(8,6,9) 96.4298 -DE/DX = 0.0 ! ! A16 A(6,9,10) 96.4372 -DE/DX = 0.0 ! ! A17 A(6,9,11) 100.5593 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.839 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8139 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8756 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.0237 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1924 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5063 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1885 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8528 -DE/DX = 0.0 ! ! A26 A(1,14,15) 100.5692 -DE/DX = 0.0 ! ! A27 A(1,14,16) 96.4302 -DE/DX = 0.0 ! ! A28 A(12,14,15) 119.0032 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.8909 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8098 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4838 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8279 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0664 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7547 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -91.2514 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 68.4369 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 66.4248 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -56.4723 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -172.2129 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -177.8253 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 59.2775 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -56.4631 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -54.9333 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -177.8304 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 66.429 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.787 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 35.7895 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -68.4728 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -18.0988 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -164.5223 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 91.2154 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -66.3331 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 177.9223 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 55.0117 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 56.5696 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -59.175 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 177.9144 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 172.3208 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 56.5763 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -66.3344 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 91.2166 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -68.4833 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -164.5179 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 35.7823 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -18.0786 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -177.7784 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 68.4469 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 177.7547 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -35.8244 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -91.2538 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 18.0541 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 164.475 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976852 -1.206445 0.256455 2 1 0 0.822671 -1.278848 1.317120 3 1 0 1.300451 -2.125828 -0.199384 4 6 0 1.412534 -0.000209 -0.277610 5 1 0 1.804452 -0.000010 -1.279532 6 6 0 0.977211 1.205877 0.257079 7 1 0 1.301358 2.125547 -0.197772 8 1 0 0.822511 1.277406 1.317708 9 6 0 -0.976663 1.206394 -0.257100 10 1 0 -0.822062 1.277828 -1.317758 11 1 0 -1.300008 2.126356 0.197743 12 6 0 -1.412439 0.000482 0.277653 13 1 0 -1.804311 0.000845 1.279597 14 6 0 -0.977515 -1.206004 -0.256467 15 1 0 -1.301399 -2.125299 0.199353 16 1 0 -0.823542 -1.278572 -1.317134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074255 0.000000 3 H 1.075998 1.801508 0.000000 4 C 1.389262 2.127444 2.130009 0.000000 5 H 2.121241 3.056456 2.437179 1.075848 0.000000 6 C 2.412322 2.705814 3.378328 1.389259 2.121241 7 H 3.378431 3.756853 4.251376 2.130158 2.437479 8 H 2.705475 2.556254 3.756594 2.127314 3.056413 9 C 3.146705 3.448507 4.036371 2.676673 3.199279 10 H 3.447587 4.022975 4.164217 2.776456 2.921115 11 H 4.036719 4.165836 5.000117 3.479386 4.042456 12 C 2.676907 2.777210 3.479732 2.879026 3.573963 13 H 3.199880 2.922338 4.043473 3.573932 4.424061 14 C 2.020554 2.392102 2.457329 2.677074 3.200067 15 H 2.457231 2.545104 2.632227 3.479790 4.043547 16 H 2.392238 3.106334 2.545301 2.777564 2.922754 6 7 8 9 10 6 C 0.000000 7 H 1.075990 0.000000 8 H 1.074236 1.801477 0.000000 9 C 2.020398 2.457182 2.392090 0.000000 10 H 2.392211 2.545959 3.106494 1.074243 0.000000 11 H 2.456935 2.631262 2.545609 1.075995 1.801437 12 C 2.676533 3.479457 2.776193 1.389275 2.127320 13 H 3.199143 4.042544 2.920831 2.121270 3.056428 14 C 3.146721 4.036822 3.447527 2.412398 2.705536 15 H 4.036352 5.000175 4.164147 3.378459 3.756683 16 H 3.448673 4.166077 4.023047 2.705952 2.556401 11 12 13 14 15 11 H 0.000000 12 C 2.130344 0.000000 13 H 2.437730 1.075851 0.000000 14 C 3.378599 1.389263 2.121218 0.000000 15 H 4.251656 2.130120 2.437280 1.076001 0.000000 16 H 3.757048 2.127469 3.056440 1.074239 1.801396 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 0.976852 1.206445 -0.256455 2 1 0 0.822671 1.278848 -1.317120 3 1 0 1.300451 2.125828 0.199384 4 6 0 1.412534 0.000209 0.277610 5 1 0 1.804452 0.000010 1.279532 6 6 0 0.977211 -1.205877 -0.257079 7 1 0 1.301358 -2.125547 0.197772 8 1 0 0.822511 -1.277406 -1.317708 9 6 0 -0.976663 -1.206394 0.257100 10 1 0 -0.822062 -1.277828 1.317758 11 1 0 -1.300008 -2.126356 -0.197743 12 6 0 -1.412439 -0.000482 -0.277653 13 1 0 -1.804311 -0.000845 -1.279597 14 6 0 -0.977515 1.206004 0.256467 15 1 0 -1.301399 2.125300 -0.199353 16 1 0 -0.823542 1.278572 1.317134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906341 4.0337079 2.4716189 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RHF|3-21G|C6H10|SDS111|14-Mar-2014| 0||# opt=(calcfc,ts) freq hf/3-21g geom=connectivity||Title Card Requi red||0,1|C,0.97685177,-1.20644493,0.25645521|H,0.8226711,-1.27884837,1 .31711959|H,1.30045132,-2.12582833,-0.1993838|C,1.41253431,-0.00020892 ,-0.27760979|H,1.80445228,-0.00001039,-1.27953229|C,0.97721135,1.20587 681,0.25707879|H,1.30135776,2.12554689,-0.19777231|H,0.82251095,1.2774 0603,1.31770802|C,-0.97666344,1.20639425,-0.25710024|H,-0.82206245,1.2 7782847,-1.31775787|H,-1.3000081,2.12635639,0.19774333|C,-1.41243874,0 .00048249,0.27765267|H,-1.80431131,0.00084464,1.27959671|C,-0.9775152, -1.20600363,-0.2564668|H,-1.3013994,-2.12529948,0.19935345|H,-0.823542 36,-1.27857226,-1.31713392||Version=EM64W-G09RevD.01|State=1-A|HF=-231 .6193224|RMSD=3.096e-009|RMSF=1.488e-005|Dipole=-0.0000713,0.0002439,- 0.0000159|Polar=0.,0.,0.,0.,0.,0.|Quadrupole=-4.0227293,2.4704873,1.55 2242,0.0018511,-1.5067339,0.0005187|PG=C01 [X(C6H10)]||@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 14 13:56:51 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\Attempt 3\chair calcs for HF freq\chairTSfreqcalc.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.97685177,-1.20644493,0.25645521 H,0,0.8226711,-1.27884837,1.31711959 H,0,1.30045132,-2.12582833,-0.1993838 C,0,1.41253431,-0.00020892,-0.27760979 H,0,1.80445228,-0.00001039,-1.27953229 C,0,0.97721135,1.20587681,0.25707879 H,0,1.30135776,2.12554689,-0.19777231 H,0,0.82251095,1.27740603,1.31770802 C,0,-0.97666344,1.20639425,-0.25710024 H,0,-0.82206245,1.27782847,-1.31775787 H,0,-1.3000081,2.12635639,0.19774333 C,0,-1.41243874,0.00048249,0.27765267 H,0,-1.80431131,0.00084464,1.27959671 C,0,-0.9775152,-1.20600363,-0.2564668 H,0,-1.3013994,-2.12529948,0.19935345 H,0,-0.82354236,-1.27857226,-1.31713392 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0206 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.0204 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8196 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8874 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 96.421 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.9932 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 100.5758 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.8622 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.191 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.5011 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1912 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 119.008 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.877 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 101.8474 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8188 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 100.5757 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 96.4298 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 96.4372 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 100.5593 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 101.839 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8139 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8756 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 119.0237 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1924 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.5063 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1885 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 101.8528 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 100.5692 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 96.4302 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 119.0032 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 118.8909 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8098 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.4838 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8279 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.0664 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.7547 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -91.2514 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 68.4369 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) 66.4248 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -56.4723 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -172.2129 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) -177.8253 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 59.2775 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -56.4631 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) -54.9333 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -177.8304 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 66.429 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -177.787 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 35.7895 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) -68.4728 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -18.0988 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -164.5223 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) 91.2154 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) -66.3331 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) 177.9223 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) 55.0117 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 56.5696 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) -59.175 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) 177.9144 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) 172.3208 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) 56.5763 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) -66.3344 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) 91.2166 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) -68.4833 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -164.5179 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 35.7823 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -18.0786 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -177.7784 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) 68.4469 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 177.7547 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -35.8244 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) -91.2538 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 18.0541 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 164.475 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976852 -1.206445 0.256455 2 1 0 0.822671 -1.278848 1.317120 3 1 0 1.300451 -2.125828 -0.199384 4 6 0 1.412534 -0.000209 -0.277610 5 1 0 1.804452 -0.000010 -1.279532 6 6 0 0.977211 1.205877 0.257079 7 1 0 1.301358 2.125547 -0.197772 8 1 0 0.822511 1.277406 1.317708 9 6 0 -0.976663 1.206394 -0.257100 10 1 0 -0.822062 1.277828 -1.317758 11 1 0 -1.300008 2.126356 0.197743 12 6 0 -1.412439 0.000482 0.277653 13 1 0 -1.804311 0.000845 1.279597 14 6 0 -0.977515 -1.206004 -0.256467 15 1 0 -1.301399 -2.125299 0.199353 16 1 0 -0.823542 -1.278572 -1.317134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074255 0.000000 3 H 1.075998 1.801508 0.000000 4 C 1.389262 2.127444 2.130009 0.000000 5 H 2.121241 3.056456 2.437179 1.075848 0.000000 6 C 2.412322 2.705814 3.378328 1.389259 2.121241 7 H 3.378431 3.756853 4.251376 2.130158 2.437479 8 H 2.705475 2.556254 3.756594 2.127314 3.056413 9 C 3.146705 3.448507 4.036371 2.676673 3.199279 10 H 3.447587 4.022975 4.164217 2.776456 2.921115 11 H 4.036719 4.165836 5.000117 3.479386 4.042456 12 C 2.676907 2.777210 3.479732 2.879026 3.573963 13 H 3.199880 2.922338 4.043473 3.573932 4.424061 14 C 2.020554 2.392102 2.457329 2.677074 3.200067 15 H 2.457231 2.545104 2.632227 3.479790 4.043547 16 H 2.392238 3.106334 2.545301 2.777564 2.922754 6 7 8 9 10 6 C 0.000000 7 H 1.075990 0.000000 8 H 1.074236 1.801477 0.000000 9 C 2.020398 2.457182 2.392090 0.000000 10 H 2.392211 2.545959 3.106494 1.074243 0.000000 11 H 2.456935 2.631262 2.545609 1.075995 1.801437 12 C 2.676533 3.479457 2.776193 1.389275 2.127320 13 H 3.199143 4.042544 2.920831 2.121270 3.056428 14 C 3.146721 4.036822 3.447527 2.412398 2.705536 15 H 4.036352 5.000175 4.164147 3.378459 3.756683 16 H 3.448673 4.166077 4.023047 2.705952 2.556401 11 12 13 14 15 11 H 0.000000 12 C 2.130344 0.000000 13 H 2.437730 1.075851 0.000000 14 C 3.378599 1.389263 2.121218 0.000000 15 H 4.251656 2.130120 2.437280 1.076001 0.000000 16 H 3.757048 2.127469 3.056440 1.074239 1.801396 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 0.976852 1.206445 -0.256455 2 1 0 0.822671 1.278848 -1.317120 3 1 0 1.300451 2.125828 0.199384 4 6 0 1.412534 0.000209 0.277610 5 1 0 1.804452 0.000010 1.279532 6 6 0 0.977211 -1.205877 -0.257079 7 1 0 1.301358 -2.125547 0.197772 8 1 0 0.822511 -1.277406 -1.317708 9 6 0 -0.976663 -1.206394 0.257100 10 1 0 -0.822062 -1.277828 1.317758 11 1 0 -1.300008 -2.126356 -0.197743 12 6 0 -1.412439 -0.000482 -0.277653 13 1 0 -1.804311 -0.000845 -1.279597 14 6 0 -0.977515 1.206004 0.256467 15 1 0 -1.301399 2.125300 -0.199353 16 1 0 -0.823542 1.278572 1.317134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906341 4.0337079 2.4716189 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 231.7588385384 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\Attempt 3\chair calcs for HF freq\chairTSfreqcalc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322407 A.U. after 1 cycles NFock= 1 Conv=0.42D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.74D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.56D-10 5.55D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.93D-11 1.76D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.03D-12 4.46D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.34D-14 7.39D-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= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52886 -0.50793 -0.50752 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33709 -0.28106 Alpha virt. eigenvalues -- 0.14415 0.20676 0.28002 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33096 0.34110 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53029 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57358 0.88001 0.88841 0.89372 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98265 1.06954 1.07132 Alpha virt. eigenvalues -- 1.07493 1.09163 1.12135 1.14694 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28952 1.29577 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40631 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45974 1.48850 1.61267 1.62741 1.67682 Alpha virt. eigenvalues -- 1.77721 1.95839 2.00058 2.28243 2.30804 Alpha virt. eigenvalues -- 2.75405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373085 0.397087 0.387645 0.438489 -0.042375 -0.112854 2 H 0.397087 0.474369 -0.024079 -0.049703 0.002273 0.000553 3 H 0.387645 -0.024079 0.471810 -0.044511 -0.002381 0.003388 4 C 0.438489 -0.049703 -0.044511 5.303710 0.407699 0.438409 5 H -0.042375 0.002273 -0.002381 0.407699 0.468722 -0.042381 6 C -0.112854 0.000553 0.003388 0.438409 -0.042381 5.373219 7 H 0.003385 -0.000042 -0.000062 -0.044478 -0.002377 0.387642 8 H 0.000556 0.001853 -0.000042 -0.049723 0.002274 0.397085 9 C -0.018450 0.000460 0.000187 -0.055824 0.000214 0.093344 10 H 0.000461 -0.000005 -0.000011 -0.006391 0.000399 -0.021004 11 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010559 12 C -0.055788 -0.006386 0.001084 -0.052660 0.000010 -0.055842 13 H 0.000219 0.000397 -0.000016 0.000010 0.000004 0.000214 14 C 0.093278 -0.021010 -0.010537 -0.055761 0.000220 -0.018448 15 H -0.010542 -0.000564 -0.000291 0.001083 -0.000016 0.000187 16 H -0.020996 0.000958 -0.000564 -0.006379 0.000396 0.000460 7 8 9 10 11 12 1 C 0.003385 0.000556 -0.018450 0.000461 0.000187 -0.055788 2 H -0.000042 0.001853 0.000460 -0.000005 -0.000011 -0.006386 3 H -0.000062 -0.000042 0.000187 -0.000011 0.000000 0.001084 4 C -0.044478 -0.049723 -0.055824 -0.006391 0.001084 -0.052660 5 H -0.002377 0.002274 0.000214 0.000399 -0.000016 0.000010 6 C 0.387642 0.397085 0.093344 -0.021004 -0.010559 -0.055842 7 H 0.471748 -0.024074 -0.010550 -0.000562 -0.000292 0.001084 8 H -0.024074 0.474391 -0.021018 0.000960 -0.000563 -0.006397 9 C -0.010550 -0.021018 5.373164 0.397081 0.387636 0.438427 10 H -0.000562 0.000960 0.397081 0.474385 -0.024078 -0.049728 11 H -0.000292 -0.000563 0.387636 -0.024078 0.471724 -0.044454 12 C 0.001084 -0.006397 0.438427 -0.049728 -0.044454 5.303724 13 H -0.000016 0.000399 -0.042373 0.002274 -0.002375 0.407689 14 C 0.000187 0.000462 -0.112832 0.000557 0.003383 0.438504 15 H 0.000000 -0.000011 0.003386 -0.000042 -0.000062 -0.044497 16 H -0.000011 -0.000005 0.000554 0.001853 -0.000042 -0.049699 13 14 15 16 1 C 0.000219 0.093278 -0.010542 -0.020996 2 H 0.000397 -0.021010 -0.000564 0.000958 3 H -0.000016 -0.010537 -0.000291 -0.000564 4 C 0.000010 -0.055761 0.001083 -0.006379 5 H 0.000004 0.000220 -0.000016 0.000396 6 C 0.000214 -0.018448 0.000187 0.000460 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000399 0.000462 -0.000011 -0.000005 9 C -0.042373 -0.112832 0.003386 0.000554 10 H 0.002274 0.000557 -0.000042 0.001853 11 H -0.002375 0.003383 -0.000062 -0.000042 12 C 0.407689 0.438504 -0.044497 -0.049699 13 H 0.468710 -0.042375 -0.002380 0.002273 14 C -0.042375 5.373030 0.387641 0.397081 15 H -0.002380 0.387641 0.471805 -0.024091 16 H 0.002273 0.397081 -0.024091 0.474363 Mulliken charges: 1 1 C -0.433388 2 H 0.223848 3 H 0.218383 4 C -0.225054 5 H 0.207336 6 C -0.433412 7 H 0.218418 8 H 0.223852 9 C -0.433408 10 H 0.223851 11 H 0.218439 12 C -0.225072 13 H 0.207346 14 C -0.433379 15 H 0.218394 16 H 0.223846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008843 4 C -0.017718 6 C 0.008858 9 C 0.008882 12 C -0.017726 14 C 0.008861 APT charges: 1 1 C 0.084211 2 H -0.009707 3 H 0.017979 4 C -0.212451 5 H 0.027453 6 C 0.084225 7 H 0.018021 8 H -0.009729 9 C 0.084136 10 H -0.009716 11 H 0.018052 12 C -0.212388 13 H 0.027448 14 C 0.084182 15 H 0.017986 16 H -0.009702 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092483 4 C -0.184998 6 C 0.092517 9 C 0.092471 12 C -0.184939 14 C 0.092466 Electronic spatial extent (au): = 569.8918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6415 ZZ= -36.8766 XY= -0.0025 XZ= 2.0266 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3229 ZZ= 2.0878 XY= -0.0025 XZ= 2.0266 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= -0.0073 ZZZ= 0.0001 XYY= -0.0006 XXY= -0.0015 XXZ= 0.0016 XZZ= -0.0008 YZZ= 0.0037 YYZ= 0.0006 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6439 YYYY= -308.2284 ZZZZ= -86.4949 XXXY= -0.0176 XXXZ= 13.2424 YYYX= -0.0054 YYYZ= 0.0046 ZZZX= 2.6572 ZZZY= 0.0010 XXYY= -111.4847 XXZZ= -73.4644 YYZZ= -68.8237 XXYZ= 0.0013 YYXZ= 4.0257 ZZXY= -0.0009 N-N= 2.317588385384D+02 E-N=-1.001858424574D+03 KE= 2.312266660286D+02 Exact polarizability: 64.161 -0.002 70.943 5.803 0.002 49.762 Approx polarizability: 63.867 -0.002 69.193 7.399 0.002 45.874 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 --- -817.9607 -1.5308 -0.0010 -0.0008 -0.0006 1.3547 Low frequencies --- 3.1771 209.5556 395.9907 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0435679 2.5561007 0.4528342 Diagonal vibrational hyperpolarizability: -0.0175652 0.0012964 -0.0033003 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 -- -817.9607 209.5556 395.9907 Red. masses -- 9.8842 2.2190 6.7648 Frc consts -- 3.8963 0.0574 0.6250 IR Inten -- 5.8562 1.5748 0.0000 Raman Activ -- 0.0000 0.0000 16.9161 Depolar (P) -- 0.5617 0.3552 0.3836 Depolar (U) -- 0.7194 0.5242 0.5545 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 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 3 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 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 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 10 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 11 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 13 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.03 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 -- 419.1987 422.0288 497.0676 Red. masses -- 4.3761 1.9981 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0006 6.3545 0.0000 Raman Activ -- 17.2209 0.0016 3.8817 Depolar (P) -- 0.7500 0.7439 0.5427 Depolar (U) -- 0.8571 0.8531 0.7036 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 1 0.26 0.22 -0.05 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 3 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 1 -0.01 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 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 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 11 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 1 -0.01 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 14 6 0.20 -0.17 -0.04 0.04 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 0.26 -0.22 -0.05 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1062 574.8291 876.1790 Red. masses -- 1.5775 2.6374 1.6006 Frc consts -- 0.2592 0.5135 0.7240 IR Inten -- 1.2911 0.0000 170.0297 Raman Activ -- 0.0000 36.2019 0.0968 Depolar (P) -- 0.7321 0.7495 0.7216 Depolar (U) -- 0.8453 0.8568 0.8383 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 0.03 0.01 2 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.16 -0.04 0.04 3 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.39 -0.03 -0.13 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.16 0.00 0.02 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.37 0.00 -0.19 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.03 0.01 7 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.39 0.03 -0.13 8 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.15 0.04 0.04 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.00 10 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.13 -0.03 0.03 11 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.33 -0.03 -0.10 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.14 0.00 0.01 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.28 0.00 -0.16 14 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.00 15 1 0.00 0.03 0.24 0.06 0.01 0.02 0.33 0.03 -0.10 16 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.13 0.03 0.03 10 11 12 A A A Frequencies -- 876.6378 905.2744 909.6786 Red. masses -- 1.3931 1.1815 1.1447 Frc consts -- 0.6308 0.5705 0.5581 IR Inten -- 1.7003 30.1970 0.0027 Raman Activ -- 9.6570 0.0001 0.7400 Depolar (P) -- 0.7223 0.7402 0.7500 Depolar (U) -- 0.8387 0.8507 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 2 1 0.12 0.05 -0.03 -0.18 0.03 0.05 -0.29 -0.20 0.07 3 1 -0.27 -0.02 0.14 -0.42 0.02 0.17 0.20 0.11 -0.25 4 6 0.09 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 1 -0.38 0.00 0.14 0.00 0.11 0.00 0.00 -0.06 0.00 6 6 0.00 0.03 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 7 1 -0.27 0.02 0.15 0.42 0.02 -0.17 -0.20 0.11 0.25 8 1 0.12 -0.05 -0.03 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 1 -0.15 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 11 1 0.34 0.02 -0.17 -0.42 0.02 0.16 -0.21 -0.11 0.26 12 6 -0.12 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 1 0.44 0.00 -0.18 0.00 0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 15 1 0.34 -0.02 -0.17 0.42 0.02 -0.16 0.21 -0.11 -0.26 16 1 -0.15 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.1689 1087.1726 1097.1442 Red. masses -- 1.2973 1.9468 1.2733 Frc consts -- 0.7939 1.3557 0.9030 IR Inten -- 3.4793 0.0000 38.4007 Raman Activ -- 0.0001 36.3919 0.0000 Depolar (P) -- 0.2234 0.1282 0.6582 Depolar (U) -- 0.3651 0.2272 0.7938 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 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 3 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 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 0.11 -0.14 -0.20 8 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.24 0.08 0.05 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 10 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.24 -0.08 0.05 11 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 0.11 0.14 -0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 14 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 15 1 0.01 -0.15 -0.22 0.14 -0.22 -0.28 0.12 -0.14 -0.20 16 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.4203 1135.3514 1137.2991 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7604 1.2932 0.7820 IR Inten -- 0.0006 4.2894 2.7761 Raman Activ -- 3.5584 0.0000 0.0000 Depolar (P) -- 0.7500 0.6903 0.5218 Depolar (U) -- 0.8571 0.8168 0.6857 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 1 0.22 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 3 1 -0.25 0.16 -0.10 -0.31 0.27 -0.10 -0.24 0.12 -0.06 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 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 -0.26 -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 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 11 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 12 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 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 -0.09 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 -- 1164.9357 1221.9793 1247.3774 Red. masses -- 1.2573 1.1708 1.2330 Frc consts -- 1.0053 1.0301 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9759 12.5949 7.7143 Depolar (P) -- 0.6643 0.0863 0.7500 Depolar (U) -- 0.7983 0.1589 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 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 3 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 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 0.01 -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 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 11 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 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 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1656 1367.8428 1391.5005 Red. masses -- 1.3421 1.4595 1.8720 Frc consts -- 1.2697 1.6088 2.1356 IR Inten -- 6.2144 2.9364 0.0000 Raman Activ -- 0.0000 0.0000 23.8837 Depolar (P) -- 0.3528 0.5195 0.2107 Depolar (U) -- 0.5216 0.6838 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 1 -0.40 0.08 0.06 0.20 -0.19 0.02 -0.19 0.39 -0.03 3 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 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 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 11 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 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 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8784 1414.3708 1575.2391 Red. masses -- 1.3654 1.9619 1.4008 Frc consts -- 1.6037 2.3124 2.0479 IR Inten -- 0.0000 1.1715 4.9072 Raman Activ -- 26.1127 0.0008 0.0000 Depolar (P) -- 0.7500 0.7381 0.6882 Depolar (U) -- 0.8571 0.8493 0.8153 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 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 3 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 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 -0.19 -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 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 11 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9802 1677.7304 1679.4809 Red. masses -- 1.2441 1.4321 1.2231 Frc consts -- 1.8906 2.3750 2.0327 IR Inten -- 0.0000 0.1990 11.5182 Raman Activ -- 18.3156 0.0002 0.0021 Depolar (P) -- 0.7500 0.7466 0.7459 Depolar (U) -- 0.8571 0.8549 0.8545 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 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 3 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 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 -0.01 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 1 -0.08 -0.26 -0.01 -0.11 -0.34 -0.03 0.07 0.32 0.04 11 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 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 -0.32 0.05 31 32 33 A A A Frequencies -- 1680.7292 1732.0101 3299.1754 Red. masses -- 1.2185 2.5165 1.0604 Frc consts -- 2.0281 4.4479 6.8005 IR Inten -- 0.0013 0.0000 18.8879 Raman Activ -- 18.7564 3.3336 0.2911 Depolar (P) -- 0.7470 0.7500 0.7484 Depolar (U) -- 0.8552 0.8571 0.8561 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 -0.01 -0.03 0.01 2 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.05 0.01 -0.28 3 1 0.06 -0.15 0.32 -0.03 0.02 -0.22 0.12 0.35 0.18 4 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 6 6 -0.01 -0.05 -0.03 -0.02 -0.11 -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 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 10 1 0.07 0.33 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.23 11 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.10 0.30 0.15 12 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 14 6 0.01 0.06 0.03 0.02 0.11 0.03 -0.01 0.03 0.01 15 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.12 -0.34 0.18 16 1 0.07 -0.33 0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.28 34 35 36 A A A Frequencies -- 3299.6666 3303.9819 3306.0304 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8393 6.8073 IR Inten -- 0.1144 0.0105 42.1531 Raman Activ -- 48.4009 149.1317 0.0319 Depolar (P) -- 0.7499 0.2684 0.3384 Depolar (U) -- 0.8571 0.4232 0.5056 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 1 -0.05 0.01 -0.30 0.04 -0.01 0.23 0.05 -0.02 0.33 3 1 0.10 0.30 0.16 -0.10 -0.30 -0.15 -0.11 -0.30 -0.16 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.01 0.00 0.02 0.14 0.00 0.36 0.00 0.00 -0.01 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 0.29 -0.15 0.11 -0.31 0.16 8 1 0.06 0.01 0.34 0.04 0.01 0.23 -0.06 -0.02 -0.34 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 1 0.06 -0.01 0.34 -0.04 0.01 -0.22 0.06 -0.02 0.34 11 1 -0.12 -0.35 -0.18 0.10 0.29 0.15 -0.11 -0.31 -0.16 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.01 0.00 0.02 -0.14 0.00 -0.36 0.00 0.00 0.00 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.10 -0.29 0.15 0.10 -0.30 0.16 0.11 -0.31 0.16 16 1 -0.05 -0.01 -0.30 -0.04 -0.01 -0.24 -0.05 -0.02 -0.33 37 38 39 A A A Frequencies -- 3316.8898 3319.4673 3372.4509 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0351 7.4691 IR Inten -- 26.5635 0.0002 6.2423 Raman Activ -- 0.0026 319.9821 0.0088 Depolar (P) -- 0.0886 0.1415 0.6596 Depolar (U) -- 0.1629 0.2480 0.7949 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 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.36 3 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 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 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 0.06 -0.03 0.36 11 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.22 0.04 0.02 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.0809 3378.4461 3382.9641 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4936 7.4887 7.4993 IR Inten -- 0.0005 0.0029 43.3004 Raman Activ -- 124.5639 93.4443 0.0050 Depolar (P) -- 0.6440 0.7490 0.7232 Depolar (U) -- 0.7834 0.8565 0.8394 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 1 0.06 -0.03 0.37 -0.05 0.02 -0.35 -0.06 0.03 -0.36 3 1 0.10 0.30 0.15 -0.09 -0.26 -0.12 -0.09 -0.27 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 6 6 -0.01 0.02 -0.04 -0.01 0.02 -0.05 0.01 -0.02 0.04 7 1 0.09 -0.26 0.13 0.10 -0.30 0.14 -0.09 0.27 -0.13 8 1 0.05 0.03 0.32 0.06 0.03 0.40 -0.06 -0.03 -0.37 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 1 -0.06 0.03 -0.38 0.05 -0.02 0.34 -0.06 0.03 -0.36 11 1 -0.10 -0.31 -0.15 0.09 0.25 0.12 -0.09 -0.27 -0.13 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 -0.01 0.00 -0.01 -0.06 0.00 -0.16 14 6 0.01 -0.02 0.04 0.01 -0.02 0.05 0.01 -0.02 0.04 15 1 -0.09 0.26 -0.12 -0.10 0.30 -0.14 -0.09 0.27 -0.13 16 1 -0.05 -0.03 -0.31 -0.06 -0.03 -0.40 -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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 393.13550 447.41494 730.18587 X 0.99990 -0.00018 0.01383 Y 0.00018 1.00000 0.00000 Z -0.01383 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): 4.59063 4.03371 2.47162 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.0 (Joules/Mol) 95.77198 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 569.74 603.13 607.20 715.17 (Kelvin) 759.83 827.05 1260.62 1261.28 1302.49 1308.82 1466.35 1564.20 1578.54 1593.33 1633.52 1636.32 1676.08 1758.15 1794.70 1823.17 1968.02 2002.06 2031.38 2034.96 2266.41 2310.64 2413.88 2416.40 2418.19 2491.97 4746.77 4747.48 4753.69 4756.63 4772.26 4775.97 4852.20 4860.30 4860.82 4867.32 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.263 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 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 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 0.813758D-57 -57.089505 -131.453443 Total V=0 0.129349D+14 13.111763 30.190949 Vib (Bot) 0.217024D-69 -69.663492 -160.406117 Vib (Bot) 1 0.947966D+00 -0.023207 -0.053436 Vib (Bot) 2 0.451419D+00 -0.345420 -0.795359 Vib (Bot) 3 0.419125D+00 -0.377656 -0.869585 Vib (Bot) 4 0.415414D+00 -0.381519 -0.878479 Vib (Bot) 5 0.331505D+00 -0.479510 -1.104113 Vib (Bot) 6 0.303369D+00 -0.518029 -1.192806 Vib (Bot) 7 0.266463D+00 -0.574363 -1.322521 Vib (V=0) 0.344966D+01 0.537776 1.238274 Vib (V=0) 1 0.157175D+01 0.196382 0.452187 Vib (V=0) 2 0.117363D+01 0.069532 0.160103 Vib (V=0) 3 0.115243D+01 0.061615 0.141874 Vib (V=0) 4 0.115005D+01 0.060718 0.139808 Vib (V=0) 5 0.109991D+01 0.041358 0.095231 Vib (V=0) 6 0.108484D+01 0.035364 0.081428 Vib (V=0) 7 0.106657D+01 0.027990 0.064449 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128289D+06 5.108189 11.762041 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017877 -0.000020198 -0.000002382 2 1 0.000015133 0.000017911 -0.000012952 3 1 -0.000013341 -0.000011749 0.000014462 4 6 -0.000026968 -0.000015020 0.000020673 5 1 0.000004798 0.000000796 0.000001754 6 6 -0.000008665 0.000019333 0.000000132 7 1 -0.000006443 0.000003878 -0.000004213 8 1 0.000021592 -0.000001027 0.000003809 9 6 0.000048319 0.000002589 -0.000012552 10 1 -0.000014717 -0.000005847 -0.000000624 11 1 -0.000020773 -0.000020542 0.000013418 12 6 -0.000026064 0.000000817 -0.000019829 13 1 0.000005541 0.000005023 0.000000801 14 6 0.000004599 -0.000014008 -0.000002801 15 1 0.000000269 0.000005479 0.000002538 16 1 -0.000001156 0.000032563 -0.000002234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048319 RMS 0.000014881 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023321 RMS 0.000008969 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07446 0.00547 0.01088 0.01453 0.01663 Eigenvalues --- 0.02072 0.02899 0.03080 0.04509 0.04662 Eigenvalues --- 0.04988 0.05229 0.06164 0.06299 0.06414 Eigenvalues --- 0.06666 0.06715 0.06839 0.07155 0.08322 Eigenvalues --- 0.08362 0.08701 0.10411 0.12713 0.13931 Eigenvalues --- 0.16253 0.17254 0.18086 0.36653 0.38834 Eigenvalues --- 0.38929 0.39059 0.39132 0.39255 0.39259 Eigenvalues --- 0.39640 0.39717 0.39821 0.39823 0.47162 Eigenvalues --- 0.51474 0.54401 Eigenvectors required to have negative eigenvalues: R9 R4 R12 R14 R3 1 -0.55166 0.55166 0.14749 -0.14748 -0.14747 R6 D36 D16 D38 D4 1 0.14747 -0.11271 -0.11267 -0.11259 -0.11258 Angle between quadratic step and forces= 65.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050159 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R2 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R3 2.62533 0.00000 0.00000 0.00001 0.00001 2.62534 R4 3.81829 0.00001 0.00000 -0.00023 -0.00023 3.81806 R5 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R6 2.62532 0.00001 0.00000 0.00002 0.00002 2.62534 R7 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R9 3.81800 0.00000 0.00000 0.00006 0.00006 3.81806 R10 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R11 2.03334 -0.00001 0.00000 0.00000 0.00000 2.03333 R12 2.62535 -0.00002 0.00000 -0.00001 -0.00001 2.62534 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62533 -0.00002 0.00000 0.00001 0.00001 2.62534 R15 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R16 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A2 2.07498 -0.00001 0.00000 -0.00023 -0.00023 2.07474 A3 1.68286 0.00002 0.00000 0.00030 0.00030 1.68316 A4 2.07682 0.00002 0.00000 0.00025 0.00025 2.07707 A5 1.75538 0.00000 0.00000 -0.00009 -0.00009 1.75528 A6 1.77783 -0.00002 0.00000 -0.00021 -0.00021 1.77762 A7 2.06282 -0.00001 0.00000 0.00001 0.00001 2.06283 A8 2.10314 0.00001 0.00000 0.00000 0.00000 2.10314 A9 2.06283 -0.00001 0.00000 0.00000 0.00000 2.06283 A10 2.07708 0.00001 0.00000 -0.00001 -0.00001 2.07707 A11 2.07479 -0.00001 0.00000 -0.00005 -0.00005 2.07474 A12 1.77757 -0.00001 0.00000 0.00005 0.00005 1.77762 A13 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A14 1.75538 0.00000 0.00000 -0.00009 -0.00009 1.75528 A15 1.68302 0.00002 0.00000 0.00014 0.00014 1.68316 A16 1.68315 0.00001 0.00000 0.00001 0.00001 1.68316 A17 1.75509 0.00001 0.00000 0.00019 0.00019 1.75528 A18 1.77743 0.00001 0.00000 0.00020 0.00020 1.77762 A19 1.98643 0.00001 0.00000 0.00009 0.00009 1.98651 A20 2.07477 -0.00001 0.00000 -0.00003 -0.00003 2.07474 A21 2.07735 -0.00002 0.00000 -0.00028 -0.00028 2.07707 A22 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A23 2.10323 -0.00001 0.00000 -0.00009 -0.00009 2.10314 A24 2.06278 0.00001 0.00000 0.00005 0.00005 2.06283 A25 1.77767 0.00001 0.00000 -0.00004 -0.00004 1.77762 A26 1.75526 0.00000 0.00000 0.00002 0.00002 1.75528 A27 1.68303 0.00000 0.00000 0.00013 0.00013 1.68316 A28 2.07700 0.00000 0.00000 0.00008 0.00008 2.07707 A29 2.07504 -0.00001 0.00000 -0.00029 -0.00029 2.07474 A30 1.98636 0.00001 0.00000 0.00016 0.00016 1.98651 D1 2.87078 0.00000 0.00000 0.00025 0.00025 2.87103 D2 -0.62531 0.00000 0.00000 0.00028 0.00028 -0.62503 D3 0.31532 -0.00001 0.00000 0.00025 0.00025 0.31556 D4 3.10240 0.00000 0.00000 0.00028 0.00028 3.10268 D5 -1.59264 0.00000 0.00000 0.00039 0.00039 -1.59224 D6 1.19445 0.00001 0.00000 0.00043 0.00043 1.19487 D7 1.15933 -0.00001 0.00000 -0.00094 -0.00094 1.15839 D8 -0.98563 -0.00001 0.00000 -0.00101 -0.00101 -0.98664 D9 -3.00568 -0.00002 0.00000 -0.00122 -0.00122 -3.00690 D10 -3.10364 -0.00001 0.00000 -0.00090 -0.00090 -3.10453 D11 1.03459 0.00000 0.00000 -0.00097 -0.00097 1.03362 D12 -0.98547 -0.00002 0.00000 -0.00117 -0.00117 -0.98664 D13 -0.95877 0.00000 0.00000 -0.00073 -0.00073 -0.95950 D14 -3.10373 0.00000 0.00000 -0.00081 -0.00081 -3.10453 D15 1.15940 -0.00001 0.00000 -0.00101 -0.00101 1.15839 D16 -3.10297 0.00000 0.00000 0.00028 0.00028 -3.10268 D17 0.62464 0.00001 0.00000 0.00039 0.00039 0.62503 D18 -1.19508 -0.00001 0.00000 0.00020 0.00020 -1.19487 D19 -0.31588 0.00000 0.00000 0.00032 0.00032 -0.31556 D20 -2.87146 0.00001 0.00000 0.00042 0.00042 -2.87103 D21 1.59201 -0.00001 0.00000 0.00024 0.00024 1.59224 D22 -1.15773 0.00000 0.00000 -0.00066 -0.00066 -1.15839 D23 3.10533 -0.00002 0.00000 -0.00080 -0.00080 3.10453 D24 0.96013 0.00000 0.00000 -0.00064 -0.00064 0.95950 D25 0.98733 0.00000 0.00000 -0.00068 -0.00068 0.98664 D26 -1.03280 -0.00001 0.00000 -0.00082 -0.00082 -1.03362 D27 3.10519 0.00000 0.00000 -0.00066 -0.00066 3.10453 D28 3.00757 0.00000 0.00000 -0.00067 -0.00067 3.00690 D29 0.98744 -0.00001 0.00000 -0.00080 -0.00080 0.98664 D30 -1.15775 0.00000 0.00000 -0.00064 -0.00064 -1.15839 D31 1.59203 0.00000 0.00000 0.00022 0.00022 1.59224 D32 -1.19526 0.00000 0.00000 0.00038 0.00038 -1.19487 D33 -2.87138 0.00001 0.00000 0.00034 0.00034 -2.87103 D34 0.62452 0.00001 0.00000 0.00051 0.00051 0.62503 D35 -0.31553 -0.00001 0.00000 -0.00003 -0.00003 -0.31556 D36 -3.10282 -0.00001 0.00000 0.00014 0.00014 -3.10268 D37 1.19462 0.00000 0.00000 0.00025 0.00025 1.19487 D38 3.10240 0.00000 0.00000 0.00028 0.00028 3.10268 D39 -0.62525 0.00000 0.00000 0.00022 0.00022 -0.62503 D40 -1.59268 0.00000 0.00000 0.00043 0.00043 -1.59224 D41 0.31510 0.00000 0.00000 0.00046 0.00046 0.31556 D42 2.87063 0.00000 0.00000 0.00040 0.00040 2.87103 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001698 0.001800 YES RMS Displacement 0.000502 0.001200 YES Predicted change in Energy=-7.107834D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0206 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0204 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8196 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8874 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.421 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.9932 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.5758 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8622 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.191 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5011 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1912 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.008 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.877 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8474 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8188 -DE/DX = 0.0 ! ! A14 A(7,6,9) 100.5757 -DE/DX = 0.0 ! ! A15 A(8,6,9) 96.4298 -DE/DX = 0.0 ! ! A16 A(6,9,10) 96.4372 -DE/DX = 0.0 ! ! A17 A(6,9,11) 100.5593 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.839 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8139 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8756 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.0237 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1924 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5063 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1885 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8528 -DE/DX = 0.0 ! ! A26 A(1,14,15) 100.5692 -DE/DX = 0.0 ! ! A27 A(1,14,16) 96.4302 -DE/DX = 0.0 ! ! A28 A(12,14,15) 119.0032 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.8909 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8098 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4838 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8279 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0664 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7547 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -91.2514 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 68.4369 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 66.4248 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -56.4723 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -172.2129 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -177.8253 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 59.2775 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -56.4631 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -54.9333 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -177.8304 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 66.429 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.787 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 35.7895 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -68.4728 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -18.0988 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -164.5223 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 91.2154 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -66.3331 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 177.9223 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 55.0117 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 56.5696 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -59.175 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 177.9144 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 172.3208 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 56.5763 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -66.3344 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 91.2166 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -68.4833 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -164.5179 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 35.7823 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -18.0786 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -177.7784 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 68.4469 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 177.7547 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -35.8244 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -91.2538 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 18.0541 -DE/DX = 0.0 ! ! 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THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 14 13:57:00 2014.