Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4480. 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 06-Nov-2014 ****************************************** %chk=H:\3rd year\PHYSICAL COMP\Diels-Alder\ENVELOPE_ATTEMPTS\flat.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq hf/3-21g geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.33014 0.6325 -0.29336 H 1.90015 1.11573 -1.06546 C 1.26044 -0.74855 -0.28908 H 1.77805 -1.29229 -1.05768 C 0.49025 1.39822 0.49126 H 0.47969 2.46604 0.37346 C 0.33971 -1.41762 0.49601 H 0.22846 -2.48111 0.38913 H 0.08853 -1.04372 1.46873 H 0.19296 1.05543 1.46213 C -1.5408 -0.63494 -0.22742 H -2.10409 -1.13458 0.53894 H -1.48137 -1.16408 -1.15718 C -1.49437 0.75424 -0.23211 H -2.00695 1.29983 0.53794 H -1.38762 1.27561 -1.16177 Add virtual bond connecting atoms C11 and C7 Dist= 4.08D+00. Add virtual bond connecting atoms C14 and C5 Dist= 4.17D+00. The following ModRedundant input section has been read: B 5 14 D B 3 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3811 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0744 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3827 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.8042 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0743 calculate D2E/DX2 analytically ! ! R8 R(5,10) 1.0717 calculate D2E/DX2 analytically ! ! R9 R(5,14) 2.2083 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0746 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0719 calculate D2E/DX2 analytically ! ! R12 R(7,11) 2.1615 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0744 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0714 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.39 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0712 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.5625 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.7832 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.4208 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.6163 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 121.2385 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 118.8242 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.6537 calculate D2E/DX2 analytically ! ! A8 A(1,5,10) 120.4002 calculate D2E/DX2 analytically ! ! A9 A(1,5,14) 101.4641 calculate D2E/DX2 analytically ! ! A10 A(6,5,10) 114.4898 calculate D2E/DX2 analytically ! ! A11 A(6,5,14) 104.1874 calculate D2E/DX2 analytically ! ! A12 A(10,5,14) 87.3733 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 119.4294 calculate D2E/DX2 analytically ! ! A14 A(3,7,9) 120.166 calculate D2E/DX2 analytically ! ! A15 A(3,7,11) 102.3616 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 114.2788 calculate D2E/DX2 analytically ! ! A17 A(8,7,11) 103.5907 calculate D2E/DX2 analytically ! ! A18 A(9,7,11) 88.4841 calculate D2E/DX2 analytically ! ! A19 A(7,11,12) 92.8091 calculate D2E/DX2 analytically ! ! A20 A(7,11,13) 93.6324 calculate D2E/DX2 analytically ! ! A21 A(7,11,14) 109.509 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.7344 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 118.9938 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 119.2614 calculate D2E/DX2 analytically ! ! A25 A(5,14,11) 108.685 calculate D2E/DX2 analytically ! ! A26 A(5,14,15) 92.6315 calculate D2E/DX2 analytically ! ! A27 A(5,14,16) 93.026 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 119.2987 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 119.5176 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.9983 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0181 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -166.7387 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 167.137 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 0.4163 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -4.9796 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,10) -157.4857 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,14) 108.8007 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -172.1072 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,10) 35.3867 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,14) -58.3268 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 172.5935 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,9) -36.4869 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,11) 59.0252 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) 5.8997 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,9) 156.8193 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,11) -107.6685 calculate D2E/DX2 analytically ! ! D17 D(1,5,14,11) 50.096 calculate D2E/DX2 analytically ! ! D18 D(1,5,14,15) 172.2826 calculate D2E/DX2 analytically ! ! D19 D(1,5,14,16) -72.4998 calculate D2E/DX2 analytically ! ! D20 D(6,5,14,11) 174.9844 calculate D2E/DX2 analytically ! ! D21 D(6,5,14,15) -62.829 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,16) 52.3886 calculate D2E/DX2 analytically ! ! D23 D(10,5,14,11) -70.4066 calculate D2E/DX2 analytically ! ! D24 D(10,5,14,15) 51.78 calculate D2E/DX2 analytically ! ! D25 D(10,5,14,16) 166.9977 calculate D2E/DX2 analytically ! ! D26 D(3,7,11,12) -173.1698 calculate D2E/DX2 analytically ! ! D27 D(3,7,11,13) 71.814 calculate D2E/DX2 analytically ! ! D28 D(3,7,11,14) -51.0128 calculate D2E/DX2 analytically ! ! D29 D(8,7,11,12) 62.046 calculate D2E/DX2 analytically ! ! D30 D(8,7,11,13) -52.9701 calculate D2E/DX2 analytically ! ! D31 D(8,7,11,14) -175.797 calculate D2E/DX2 analytically ! ! D32 D(9,7,11,12) -52.5849 calculate D2E/DX2 analytically ! ! D33 D(9,7,11,13) -167.6011 calculate D2E/DX2 analytically ! ! D34 D(9,7,11,14) 69.5721 calculate D2E/DX2 analytically ! ! D35 D(7,11,14,5) 0.4246 calculate D2E/DX2 analytically ! ! D36 D(7,11,14,15) -103.7779 calculate D2E/DX2 analytically ! ! D37 D(7,11,14,16) 105.2286 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,5) 105.2446 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 1.0421 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -149.9514 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,5) -105.5704 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 150.2271 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -0.7664 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.330136 0.632500 -0.293364 2 1 0 1.900151 1.115731 -1.065458 3 6 0 1.260440 -0.748553 -0.289077 4 1 0 1.778049 -1.292290 -1.057681 5 6 0 0.490248 1.398224 0.491257 6 1 0 0.479689 2.466036 0.373463 7 6 0 0.339711 -1.417617 0.496013 8 1 0 0.228456 -2.481113 0.389132 9 1 0 0.088525 -1.043724 1.468731 10 1 0 0.192961 1.055428 1.462125 11 6 0 -1.540800 -0.634942 -0.227422 12 1 0 -2.104090 -1.134575 0.538938 13 1 0 -1.481373 -1.164076 -1.157183 14 6 0 -1.494369 0.754245 -0.232114 15 1 0 -2.006948 1.299830 0.537944 16 1 0 -1.387615 1.275609 -1.161775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074504 0.000000 3 C 1.382817 2.118384 0.000000 4 H 2.118873 2.411128 1.074394 0.000000 5 C 1.381077 2.119195 2.410553 3.361028 0.000000 6 H 2.128326 2.431363 3.373738 4.225982 1.074341 7 C 2.409779 3.360210 1.382662 2.120964 2.819866 8 H 3.372548 4.224652 2.127610 2.430598 3.889501 9 H 2.730623 3.790428 2.133166 3.049431 2.660817 10 H 2.133958 3.050706 2.731403 3.791267 1.071669 11 C 3.138954 3.950608 2.804221 3.483705 2.962334 12 H 3.950846 4.865379 3.486357 4.200604 3.626009 13 H 3.446513 4.079294 2.905823 3.263460 3.629053 14 C 2.827791 3.513958 3.138570 3.946972 2.208321 15 H 3.503217 4.227317 3.944066 4.857088 2.499569 16 H 2.924705 3.293060 3.445436 4.077545 2.504779 6 7 8 9 10 6 H 0.000000 7 C 3.888106 0.000000 8 H 4.953549 1.074628 0.000000 9 H 3.697436 1.071946 1.803108 0.000000 10 H 1.804775 2.659109 3.695903 2.101759 0.000000 11 C 3.749600 2.161541 2.630352 2.387203 2.952600 12 H 4.434828 2.460512 2.697475 2.383345 3.305274 13 H 4.400721 2.472587 2.655031 3.061778 3.819734 14 C 2.682137 2.934451 3.717743 2.937877 2.410030 15 H 2.751445 3.590694 4.394849 3.278661 2.398633 16 H 2.694605 3.603524 4.373781 3.804978 3.071084 11 12 13 14 15 11 C 0.000000 12 H 1.074353 0.000000 13 H 1.071434 1.807062 0.000000 14 C 1.389971 2.129301 2.129759 0.000000 15 H 2.132234 2.436343 3.036530 1.073959 0.000000 16 H 2.132297 3.035581 2.441490 1.071208 1.809200 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330136 -0.632500 -0.293364 2 1 0 -1.900151 -1.115731 -1.065458 3 6 0 -1.260440 0.748553 -0.289077 4 1 0 -1.778049 1.292290 -1.057681 5 6 0 -0.490248 -1.398224 0.491257 6 1 0 -0.479689 -2.466036 0.373463 7 6 0 -0.339711 1.417617 0.496013 8 1 0 -0.228456 2.481113 0.389132 9 1 0 -0.088525 1.043724 1.468731 10 1 0 -0.192961 -1.055428 1.462125 11 6 0 1.540800 0.634942 -0.227421 12 1 0 2.104090 1.134575 0.538938 13 1 0 1.481373 1.164076 -1.157183 14 6 0 1.494369 -0.754245 -0.232114 15 1 0 2.006947 -1.299830 0.537944 16 1 0 1.387615 -1.275609 -1.161775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4506425 3.6369846 2.3624512 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4919495311 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= 5.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724171. 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) = -231.603611402 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4700370. 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= 6.67D-02 8.15D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-05 9.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-07 7.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.40D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-12 2.53D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 300 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 -- -11.17350 -11.17281 -11.16565 -11.16532 -11.15556 Alpha occ. eigenvalues -- -11.15486 -1.09657 -1.01279 -0.97532 -0.85040 Alpha occ. eigenvalues -- -0.79384 -0.71111 -0.67459 -0.63822 -0.59206 Alpha occ. eigenvalues -- -0.56486 -0.56170 -0.51350 -0.50270 -0.48065 Alpha occ. eigenvalues -- -0.47739 -0.30496 -0.29752 Alpha virt. eigenvalues -- 0.14432 0.17047 0.26714 0.28210 0.31590 Alpha virt. eigenvalues -- 0.33029 0.33240 0.33729 0.35768 0.39545 Alpha virt. eigenvalues -- 0.39653 0.43804 0.44698 0.48972 0.52738 Alpha virt. eigenvalues -- 0.60414 0.65751 0.84316 0.87913 0.92997 Alpha virt. eigenvalues -- 0.97581 1.00424 1.00713 1.02573 1.06644 Alpha virt. eigenvalues -- 1.08600 1.08709 1.10730 1.12970 1.18828 Alpha virt. eigenvalues -- 1.21258 1.29944 1.31044 1.32191 1.33325 Alpha virt. eigenvalues -- 1.37111 1.37890 1.39775 1.42592 1.43842 Alpha virt. eigenvalues -- 1.46716 1.52045 1.56411 1.62532 1.67680 Alpha virt. eigenvalues -- 1.79201 1.88127 1.93659 2.21493 2.30465 Alpha virt. eigenvalues -- 2.77954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.239308 0.405919 0.444202 -0.039314 0.446434 -0.045853 2 H 0.405919 0.450887 -0.039339 -0.001744 -0.038334 -0.002522 3 C 0.444202 -0.039339 5.243418 0.406233 -0.102399 0.003371 4 H -0.039314 -0.001744 0.406233 0.451078 0.002419 -0.000043 5 C 0.446434 -0.038334 -0.102399 0.002419 5.297993 0.390535 6 H -0.045853 -0.002522 0.003371 -0.000043 0.390535 0.472384 7 C -0.102903 0.002427 0.444721 -0.038414 -0.030939 0.000208 8 H 0.003444 -0.000043 -0.045666 -0.002572 0.000222 -0.000001 9 H 0.000495 0.000036 -0.053319 0.001868 -0.000082 -0.000036 10 H -0.053590 0.001859 0.000555 0.000036 0.398333 -0.024286 11 C -0.023598 -0.000029 -0.032271 0.000802 -0.015603 0.000388 12 H 0.000136 0.000001 0.000575 -0.000007 0.001140 -0.000009 13 H 0.000803 0.000007 -0.003511 0.000053 0.000944 -0.000011 14 C -0.028031 0.000787 -0.024954 -0.000035 0.088467 -0.005624 15 H 0.000479 -0.000006 0.000131 0.000001 -0.010759 0.000007 16 H -0.003117 0.000042 0.000779 0.000006 -0.010402 -0.000143 7 8 9 10 11 12 1 C -0.102903 0.003444 0.000495 -0.053590 -0.023598 0.000136 2 H 0.002427 -0.000043 0.000036 0.001859 -0.000029 0.000001 3 C 0.444721 -0.045666 -0.053319 0.000555 -0.032271 0.000575 4 H -0.038414 -0.002572 0.001868 0.000036 0.000802 -0.000007 5 C -0.030939 0.000222 -0.000082 0.398333 -0.015603 0.001140 6 H 0.000208 -0.000001 -0.000036 -0.024286 0.000388 -0.000009 7 C 5.310627 0.389934 0.398477 -0.000159 0.086495 -0.012431 8 H 0.389934 0.473174 -0.024428 -0.000032 -0.006742 -0.000018 9 H 0.398477 -0.024428 0.468347 0.004310 -0.020113 -0.001457 10 H -0.000159 -0.000032 0.004310 0.467231 -0.004339 0.000147 11 C 0.086495 -0.006742 -0.020113 -0.004339 5.350122 0.390381 12 H -0.012431 -0.000018 -0.001457 0.000147 0.390381 0.480372 13 H -0.012201 -0.000193 0.000644 0.000014 0.395200 -0.024879 14 C -0.017943 0.000478 -0.004703 -0.017699 0.414041 -0.048768 15 H 0.001191 -0.000010 0.000166 -0.001240 -0.049079 -0.002491 16 H 0.000973 -0.000013 0.000011 0.000540 -0.046106 0.002164 13 14 15 16 1 C 0.000803 -0.028031 0.000479 -0.003117 2 H 0.000007 0.000787 -0.000006 0.000042 3 C -0.003511 -0.024954 0.000131 0.000779 4 H 0.000053 -0.000035 0.000001 0.000006 5 C 0.000944 0.088467 -0.010759 -0.010402 6 H -0.000011 -0.005624 0.000007 -0.000143 7 C -0.012201 -0.017943 0.001191 0.000973 8 H -0.000193 0.000478 -0.000010 -0.000013 9 H 0.000644 -0.004703 0.000166 0.000011 10 H 0.000014 -0.017699 -0.001240 0.000540 11 C 0.395200 0.414041 -0.049079 -0.046106 12 H -0.024879 -0.048768 -0.002491 0.002164 13 H 0.465349 -0.045860 0.002166 -0.002646 14 C -0.045860 5.336957 0.390753 0.395151 15 H 0.002166 0.390753 0.479904 -0.024749 16 H -0.002646 0.395151 -0.024749 0.464254 Mulliken charges: 1 1 C -0.244816 2 H 0.220051 3 C -0.242526 4 H 0.219633 5 C -0.417970 6 H 0.211635 7 C -0.420064 8 H 0.212465 9 H 0.229783 10 H 0.228321 11 C -0.439550 12 H 0.215143 13 H 0.224120 14 C -0.433018 15 H 0.213537 16 H 0.223255 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024765 3 C -0.022893 5 C 0.021986 7 C 0.022184 11 C -0.000286 14 C 0.003775 APT charges: 1 1 C -0.527700 2 H 0.547362 3 C -0.522722 4 H 0.546003 5 C -0.913003 6 H 0.549545 7 C -0.910217 8 H 0.546577 9 H 0.371251 10 H 0.368163 11 C -0.959470 12 H 0.493767 13 H 0.435315 14 C -0.952201 15 H 0.492621 16 H 0.434709 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019661 3 C 0.023281 5 C 0.004705 7 C 0.007611 11 C -0.030388 14 C -0.024870 Electronic spatial extent (au): = 596.4985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6124 Y= -0.0104 Z= 0.0545 Tot= 0.6150 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0009 YY= -36.0360 ZZ= -37.5077 XY= 0.2979 XZ= 2.9126 YZ= -0.1317 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4861 YY= 2.4789 ZZ= 1.0071 XY= 0.2979 XZ= 2.9126 YZ= -0.1317 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5464 YYY= -0.1732 ZZZ= 0.5046 XYY= 1.1949 XXY= -0.0184 XXZ= -2.6174 XZZ= 1.1149 YZZ= -0.0577 YYZ= -1.1575 XYZ= 0.0765 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -418.8629 YYYY= -302.5867 ZZZZ= -99.7591 XXXY= 1.4611 XXXZ= 20.0582 YYYX= 1.3544 YYYZ= -0.6875 ZZZX= 3.7970 ZZZY= -0.1900 XXYY= -118.4954 XXZZ= -79.9007 YYZZ= -69.7285 XXYZ= -0.3164 YYXZ= 5.2359 ZZXY= 0.0100 N-N= 2.274919495311D+02 E-N=-9.932241926487D+02 KE= 2.311049077800D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.079 0.220 72.914 7.588 -0.454 42.296 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 -0.000011410 0.000077913 0.000050531 2 1 0.000018507 0.000005295 0.000016727 3 6 -0.000046096 0.000038670 -0.000063358 4 1 0.000026747 0.000009228 0.000011478 5 6 -0.010051693 -0.003355410 -0.003704655 6 1 -0.000029362 -0.000004527 -0.000049519 7 6 -0.007925595 0.003297167 -0.002905639 8 1 -0.000011056 0.000000431 -0.000015436 9 1 0.000014103 -0.000027972 -0.000005865 10 1 -0.000002579 0.000027521 -0.000056194 11 6 0.007959985 -0.003273110 0.003040563 12 1 -0.000029510 0.000008369 0.000003789 13 1 -0.000101461 -0.000026253 -0.000063599 14 6 0.010190477 0.003150341 0.003654904 15 1 -0.000007988 -0.000004640 0.000004467 16 1 0.000006933 0.000076977 0.000081806 ------------------------------------------------------------------- Cartesian Forces: Max 0.010190477 RMS 0.002953291 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010315430 RMS 0.001419897 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07907 0.00222 0.01300 0.01380 0.01875 Eigenvalues --- 0.02073 0.02353 0.02876 0.03427 0.03438 Eigenvalues --- 0.03763 0.03943 0.04351 0.05325 0.05740 Eigenvalues --- 0.06040 0.06475 0.06542 0.06738 0.06959 Eigenvalues --- 0.07337 0.08302 0.09182 0.10392 0.13831 Eigenvalues --- 0.14759 0.15321 0.20672 0.34549 0.39274 Eigenvalues --- 0.39301 0.39446 0.39536 0.39591 0.39657 Eigenvalues --- 0.40263 0.40378 0.40384 0.40559 0.47033 Eigenvalues --- 0.48734 0.55873 Eigenvectors required to have negative eigenvalues: R9 R12 R6 D12 R15 1 0.57469 0.51462 0.21695 0.17685 -0.16942 D40 D42 D9 D6 D15 1 -0.16758 0.16579 -0.16536 -0.15570 0.15010 RFO step: Lambda0=1.542944966D-03 Lambda=-8.30861910D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01474004 RMS(Int)= 0.00037048 Iteration 2 RMS(Cart)= 0.00029949 RMS(Int)= 0.00024391 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00024391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03052 0.00000 0.00000 -0.00008 -0.00008 2.03044 R2 2.61314 -0.00055 0.00000 0.02031 0.02039 2.63353 R3 2.60986 0.00013 0.00000 -0.02039 -0.02032 2.58954 R4 2.03031 0.00000 0.00000 0.00016 0.00016 2.03047 R5 2.61285 0.00115 0.00000 -0.02399 -0.02404 2.58881 R6 5.29921 -0.00288 0.00000 0.03421 0.03431 5.33352 R7 2.03021 0.00000 0.00000 -0.00004 -0.00004 2.03017 R8 2.02516 -0.00006 0.00000 -0.00152 -0.00152 2.02364 R9 4.17312 -0.01032 0.00000 -0.00749 -0.00750 4.16562 R10 2.03075 0.00000 0.00000 -0.00071 -0.00071 2.03004 R11 2.02569 -0.00002 0.00000 -0.00218 -0.00218 2.02351 R12 4.08472 -0.00714 0.00000 0.08745 0.08733 4.17205 R13 2.03023 0.00001 0.00000 -0.00120 -0.00120 2.02903 R14 2.02472 0.00006 0.00000 -0.00130 -0.00130 2.02342 R15 2.62666 0.00051 0.00000 -0.02640 -0.02647 2.60019 R16 2.02949 0.00000 0.00000 -0.00029 -0.00029 2.02920 R17 2.02429 -0.00003 0.00000 -0.00073 -0.00073 2.02356 A1 2.06931 0.00012 0.00000 -0.00468 -0.00471 2.06460 A2 2.07316 0.00020 0.00000 0.00220 0.00215 2.07531 A3 2.11919 -0.00037 0.00000 0.00040 0.00043 2.11963 A4 2.07025 0.00059 0.00000 -0.00567 -0.00567 2.06458 A5 2.11601 -0.00144 0.00000 0.00348 0.00347 2.11948 A6 2.07387 0.00072 0.00000 0.00150 0.00150 2.07538 A7 2.08835 -0.00041 0.00000 0.00497 0.00488 2.09324 A8 2.10138 0.00014 0.00000 0.00738 0.00724 2.10862 A9 1.77088 0.00126 0.00000 0.00363 0.00370 1.77458 A10 1.99822 0.00011 0.00000 0.00245 0.00208 2.00030 A11 1.81841 -0.00026 0.00000 -0.01319 -0.01321 1.80520 A12 1.52495 -0.00071 0.00000 -0.02372 -0.02370 1.50125 A13 2.08444 -0.00038 0.00000 0.00987 0.00955 2.09398 A14 2.09729 0.00006 0.00000 0.01207 0.01108 2.10837 A15 1.78655 0.00133 0.00000 -0.01354 -0.01353 1.77302 A16 1.99454 0.00012 0.00000 0.00683 0.00615 2.00069 A17 1.80800 -0.00008 0.00000 -0.00348 -0.00335 1.80464 A18 1.54434 -0.00091 0.00000 -0.04323 -0.04306 1.50128 A19 1.61983 0.00036 0.00000 -0.03056 -0.03036 1.58947 A20 1.63419 0.00026 0.00000 -0.03061 -0.03038 1.60381 A21 1.91129 -0.00070 0.00000 -0.00690 -0.00688 1.90441 A22 2.00249 -0.00006 0.00000 0.00797 0.00676 2.00925 A23 2.07683 -0.00005 0.00000 0.01371 0.01309 2.08993 A24 2.08150 0.00017 0.00000 0.01293 0.01222 2.09372 A25 1.89691 0.00103 0.00000 0.00867 0.00858 1.90549 A26 1.61672 -0.00047 0.00000 -0.02663 -0.02653 1.59020 A27 1.62361 -0.00039 0.00000 -0.02057 -0.02051 1.60310 A28 2.08215 -0.00027 0.00000 0.00740 0.00732 2.08948 A29 2.08598 0.00013 0.00000 0.00786 0.00775 2.09373 A30 2.00710 0.00004 0.00000 0.00267 0.00209 2.00919 D1 -0.00032 -0.00011 0.00000 -0.00035 -0.00036 -0.00067 D2 -2.91014 0.00044 0.00000 0.00291 0.00286 -2.90728 D3 2.91709 -0.00032 0.00000 -0.01075 -0.01071 2.90639 D4 0.00727 0.00023 0.00000 -0.00749 -0.00748 -0.00022 D5 -0.08691 -0.00012 0.00000 -0.00799 -0.00798 -0.09489 D6 -2.74864 0.00021 0.00000 -0.04359 -0.04364 -2.79229 D7 1.89893 0.00026 0.00000 -0.01947 -0.01949 1.87944 D8 -3.00384 0.00011 0.00000 0.00328 0.00329 -3.00055 D9 0.61762 0.00044 0.00000 -0.03232 -0.03238 0.58524 D10 -1.01799 0.00049 0.00000 -0.00819 -0.00822 -1.02621 D11 3.01232 -0.00033 0.00000 -0.01374 -0.01385 2.99847 D12 -0.63682 -0.00073 0.00000 0.05170 0.05194 -0.58488 D13 1.03018 -0.00099 0.00000 -0.00456 -0.00458 1.02560 D14 0.10297 0.00024 0.00000 -0.00955 -0.00968 0.09329 D15 2.73701 -0.00016 0.00000 0.05590 0.05611 2.79312 D16 -1.87917 -0.00043 0.00000 -0.00037 -0.00041 -1.87958 D17 0.87434 0.00029 0.00000 0.00686 0.00683 0.88117 D18 3.00690 0.00006 0.00000 0.00582 0.00568 3.01258 D19 -1.26536 0.00004 0.00000 0.00482 0.00497 -1.26039 D20 3.05405 0.00029 0.00000 0.00845 0.00833 3.06239 D21 -1.09657 0.00007 0.00000 0.00741 0.00718 -1.08939 D22 0.91435 0.00004 0.00000 0.00640 0.00647 0.92083 D23 -1.22883 0.00021 0.00000 0.00402 0.00406 -1.22477 D24 0.90373 -0.00002 0.00000 0.00298 0.00291 0.90664 D25 2.91466 -0.00004 0.00000 0.00197 0.00220 2.91685 D26 -3.02238 0.00001 0.00000 0.00721 0.00718 -3.01520 D27 1.25339 0.00002 0.00000 0.00460 0.00432 1.25772 D28 -0.89034 -0.00008 0.00000 0.00659 0.00647 -0.88387 D29 1.08291 -0.00013 0.00000 0.00374 0.00394 1.08685 D30 -0.92450 -0.00013 0.00000 0.00113 0.00108 -0.92342 D31 -3.06824 -0.00022 0.00000 0.00313 0.00323 -3.06500 D32 -0.91778 -0.00002 0.00000 0.00795 0.00821 -0.90957 D33 -2.92519 -0.00001 0.00000 0.00534 0.00535 -2.91984 D34 1.21426 -0.00011 0.00000 0.00734 0.00750 1.22176 D35 0.00741 -0.00017 0.00000 -0.00595 -0.00592 0.00149 D36 -1.81127 -0.00013 0.00000 0.01787 0.01793 -1.79333 D37 1.83659 0.00010 0.00000 -0.02196 -0.02199 1.81460 D38 1.83686 -0.00021 0.00000 -0.04181 -0.04195 1.79492 D39 0.01819 -0.00017 0.00000 -0.01798 -0.01810 0.00009 D40 -2.61715 0.00006 0.00000 -0.05781 -0.05802 -2.67517 D41 -1.84255 -0.00010 0.00000 0.03058 0.03077 -1.81178 D42 2.62196 -0.00006 0.00000 0.05441 0.05462 2.67658 D43 -0.01338 0.00016 0.00000 0.01458 0.01470 0.00132 Item Value Threshold Converged? Maximum Force 0.010315 0.000450 NO RMS Force 0.001420 0.000300 NO Maximum Displacement 0.051362 0.001800 NO RMS Displacement 0.014797 0.001200 NO Predicted change in Energy= 3.627236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323430 0.636062 -0.289436 2 1 0 1.882377 1.117672 -1.070523 3 6 0 1.261596 -0.756158 -0.283484 4 1 0 1.774838 -1.292043 -1.060600 5 6 0 0.487063 1.392135 0.489428 6 1 0 0.464365 2.459758 0.371845 7 6 0 0.362141 -1.428078 0.501523 8 1 0 0.242776 -2.490087 0.392424 9 1 0 0.073685 -1.042479 1.457926 10 1 0 0.165782 1.042282 1.449186 11 6 0 -1.556997 -0.619584 -0.231573 12 1 0 -2.091899 -1.126478 0.549328 13 1 0 -1.474385 -1.161157 -1.151559 14 6 0 -1.494817 0.754967 -0.235366 15 1 0 -1.981697 1.312007 0.542910 16 1 0 -1.365085 1.281895 -1.158499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074461 0.000000 3 C 1.393606 2.125098 0.000000 4 H 2.125100 2.412134 1.074477 0.000000 5 C 1.370324 2.110848 2.410905 3.356452 0.000000 6 H 2.121592 2.427422 3.377447 4.224364 1.074318 7 C 2.410471 3.356083 1.369939 2.110557 2.823005 8 H 3.377211 4.224267 2.121639 2.427716 3.891110 9 H 2.726287 3.785588 2.127351 3.049456 2.652587 10 H 2.127903 3.049806 2.727149 3.786444 1.070865 11 C 3.142746 3.943500 2.822377 3.498658 2.957201 12 H 3.933770 4.843036 3.475146 4.191770 3.605280 13 H 3.435262 4.058015 2.898822 3.253130 3.613782 14 C 2.821273 3.497783 3.143824 3.944859 2.204350 15 H 3.474704 4.191897 3.934359 4.843952 2.470639 16 H 2.898359 3.252802 3.437843 4.061263 2.481586 6 7 8 9 10 6 H 0.000000 7 C 3.891341 0.000000 8 H 4.954845 1.074250 0.000000 9 H 3.687529 1.070794 1.805396 0.000000 10 H 1.805285 2.653168 3.687858 2.086812 0.000000 11 C 3.732608 2.207755 2.669707 2.385869 2.924844 12 H 4.407615 2.472966 2.708275 2.349971 3.257359 13 H 4.380700 2.485308 2.664316 3.036449 3.782746 14 C 2.667098 2.959221 3.734130 2.925449 2.382825 15 H 2.707363 3.606016 4.407589 3.256602 2.346434 16 H 2.660113 3.617034 4.383882 3.783973 3.033313 11 12 13 14 15 11 C 0.000000 12 H 1.073717 0.000000 13 H 1.070747 1.809846 0.000000 14 C 1.375962 2.124167 2.123996 0.000000 15 H 2.123967 2.440982 3.040581 1.073805 0.000000 16 H 2.124063 3.040590 2.445505 1.070821 1.809947 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290427 -0.701551 -0.290307 2 1 0 -1.823345 -1.213028 -1.070599 3 6 0 -1.296592 0.692040 -0.290032 4 1 0 -1.833502 1.199085 -1.070502 5 6 0 -0.420041 -1.412749 0.493539 6 1 0 -0.345011 -2.478461 0.380463 7 6 0 -0.432864 1.410227 0.494133 8 1 0 -0.365184 2.476342 0.380863 9 1 0 -0.128232 1.043049 1.452767 10 1 0 -0.118505 -1.043740 1.452529 11 6 0 1.525175 0.693355 -0.231374 12 1 0 2.032845 1.228911 0.548575 13 1 0 1.418446 1.226511 -1.153791 14 6 0 1.530129 -0.682597 -0.229564 15 1 0 2.041737 -1.212052 0.552096 16 1 0 1.428463 -1.218972 -1.150771 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4494638 3.6297842 2.3579097 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6532267372 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= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\PHYSICAL COMP\Diels-Alder\ENVELOPE_ATTEMPTS\flat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999702 0.002027 0.000863 -0.024307 Ang= 2.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603211661 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333192 -0.000196606 -0.000309147 2 1 0.000067351 0.000004884 0.000040029 3 6 0.000380785 0.000327489 -0.000558353 4 1 0.000083699 0.000001814 0.000046667 5 6 -0.000777384 0.000185146 0.000170661 6 1 -0.000002886 0.000001925 -0.000009780 7 6 -0.001168570 -0.000186179 0.000190537 8 1 0.000069954 -0.000043743 0.000013759 9 1 0.000037397 -0.000023421 0.000071020 10 1 0.000155574 0.000010307 0.000042808 11 6 0.000520415 -0.001085645 0.000263000 12 1 -0.000070174 0.000012162 0.000040635 13 1 0.000009158 -0.000020698 -0.000074705 14 6 0.000499919 0.001056074 0.000152186 15 1 -0.000073704 -0.000014191 -0.000029111 16 1 -0.000064727 -0.000029319 -0.000050205 ------------------------------------------------------------------- Cartesian Forces: Max 0.001168570 RMS 0.000350682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000926756 RMS 0.000162597 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07547 0.00217 0.01306 0.01379 0.01875 Eigenvalues --- 0.02080 0.02354 0.02876 0.03425 0.03438 Eigenvalues --- 0.03764 0.03939 0.04334 0.05317 0.05739 Eigenvalues --- 0.06044 0.06473 0.06526 0.06739 0.06968 Eigenvalues --- 0.07321 0.08287 0.09179 0.10377 0.13830 Eigenvalues --- 0.14756 0.15317 0.20670 0.34674 0.39274 Eigenvalues --- 0.39302 0.39447 0.39536 0.39591 0.39657 Eigenvalues --- 0.40263 0.40379 0.40384 0.40561 0.47027 Eigenvalues --- 0.48733 0.55981 Eigenvectors required to have negative eigenvalues: R9 R12 R6 D12 D40 1 0.58509 0.50665 0.21915 0.17845 -0.16832 D42 D9 R15 D6 D15 1 0.16725 -0.16698 -0.16386 -0.15480 0.14896 RFO step: Lambda0=1.085518082D-05 Lambda=-5.57304201D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00136537 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 0.00001 0.00000 0.00002 0.00002 2.03046 R2 2.63353 0.00010 0.00000 0.00142 0.00142 2.63495 R3 2.58954 0.00055 0.00000 -0.00053 -0.00053 2.58901 R4 2.03047 0.00001 0.00000 -0.00001 -0.00001 2.03045 R5 2.58881 0.00083 0.00000 0.00030 0.00030 2.58911 R6 5.33352 -0.00002 0.00000 0.00275 0.00275 5.33627 R7 2.03017 0.00000 0.00000 -0.00006 -0.00006 2.03011 R8 2.02364 -0.00001 0.00000 -0.00016 -0.00016 2.02349 R9 4.16562 -0.00033 0.00000 0.01024 0.01024 4.17585 R10 2.03004 0.00003 0.00000 0.00008 0.00008 2.03012 R11 2.02351 0.00004 0.00000 0.00000 0.00000 2.02351 R12 4.17205 -0.00056 0.00000 0.00221 0.00221 4.17427 R13 2.02903 0.00006 0.00000 0.00009 0.00009 2.02912 R14 2.02342 0.00008 0.00000 0.00010 0.00010 2.02352 R15 2.60019 0.00093 0.00000 -0.00001 -0.00001 2.60018 R16 2.02920 0.00000 0.00000 -0.00009 -0.00009 2.02910 R17 2.02356 0.00002 0.00000 -0.00006 -0.00006 2.02350 A1 2.06460 -0.00002 0.00000 -0.00031 -0.00031 2.06429 A2 2.07531 0.00002 0.00000 0.00014 0.00013 2.07545 A3 2.11963 0.00000 0.00000 0.00043 0.00043 2.12006 A4 2.06458 -0.00002 0.00000 -0.00025 -0.00025 2.06433 A5 2.11948 0.00001 0.00000 0.00052 0.00052 2.12000 A6 2.07538 0.00002 0.00000 0.00008 0.00008 2.07545 A7 2.09324 -0.00001 0.00000 0.00049 0.00049 2.09373 A8 2.10862 -0.00003 0.00000 0.00016 0.00015 2.10877 A9 1.77458 -0.00002 0.00000 -0.00150 -0.00150 1.77308 A10 2.00030 0.00001 0.00000 0.00075 0.00075 2.00105 A11 1.80520 0.00003 0.00000 0.00004 0.00004 1.80525 A12 1.50125 0.00008 0.00000 -0.00182 -0.00182 1.49943 A13 2.09398 -0.00001 0.00000 -0.00029 -0.00029 2.09369 A14 2.10837 -0.00001 0.00000 0.00033 0.00033 2.10870 A15 1.77302 -0.00003 0.00000 0.00031 0.00031 1.77332 A16 2.00069 0.00000 0.00000 0.00031 0.00031 2.00101 A17 1.80464 0.00007 0.00000 0.00034 0.00034 1.80498 A18 1.50128 0.00004 0.00000 -0.00147 -0.00147 1.49981 A19 1.58947 0.00000 0.00000 -0.00088 -0.00088 1.58859 A20 1.60381 0.00000 0.00000 -0.00190 -0.00190 1.60191 A21 1.90441 0.00005 0.00000 0.00055 0.00055 1.90496 A22 2.00925 0.00002 0.00000 0.00072 0.00071 2.00997 A23 2.08993 -0.00001 0.00000 0.00012 0.00012 2.09005 A24 2.09372 -0.00003 0.00000 0.00016 0.00016 2.09389 A25 1.90549 0.00001 0.00000 -0.00072 -0.00072 1.90477 A26 1.59020 0.00005 0.00000 -0.00146 -0.00146 1.58874 A27 1.60310 0.00002 0.00000 -0.00153 -0.00153 1.60157 A28 2.08948 -0.00003 0.00000 0.00062 0.00062 2.09009 A29 2.09373 -0.00002 0.00000 0.00023 0.00023 2.09396 A30 2.00919 0.00001 0.00000 0.00084 0.00083 2.01002 D1 -0.00067 0.00004 0.00000 0.00068 0.00068 0.00000 D2 -2.90728 0.00000 0.00000 -0.00102 -0.00102 -2.90829 D3 2.90639 0.00005 0.00000 0.00196 0.00196 2.90835 D4 -0.00022 0.00001 0.00000 0.00027 0.00027 0.00005 D5 -0.09489 0.00003 0.00000 0.00219 0.00219 -0.09270 D6 -2.79229 0.00011 0.00000 -0.00164 -0.00164 -2.79393 D7 1.87944 0.00004 0.00000 0.00140 0.00140 1.88084 D8 -3.00055 0.00001 0.00000 0.00095 0.00095 -2.99960 D9 0.58524 0.00010 0.00000 -0.00287 -0.00287 0.58236 D10 -1.02621 0.00003 0.00000 0.00016 0.00016 -1.02606 D11 2.99847 0.00005 0.00000 0.00131 0.00131 2.99978 D12 -0.58488 -0.00002 0.00000 0.00230 0.00230 -0.58258 D13 1.02560 0.00000 0.00000 0.00081 0.00081 1.02641 D14 0.09329 0.00002 0.00000 -0.00035 -0.00035 0.09293 D15 2.79312 -0.00006 0.00000 0.00063 0.00063 2.79376 D16 -1.87958 -0.00004 0.00000 -0.00085 -0.00085 -1.88044 D17 0.88117 0.00001 0.00000 0.00099 0.00099 0.88216 D18 3.01258 0.00000 0.00000 0.00088 0.00088 3.01345 D19 -1.26039 0.00002 0.00000 0.00159 0.00159 -1.25880 D20 3.06239 0.00001 0.00000 0.00090 0.00090 3.06329 D21 -1.08939 0.00000 0.00000 0.00079 0.00079 -1.08860 D22 0.92083 0.00001 0.00000 0.00150 0.00150 0.92233 D23 -1.22477 0.00003 0.00000 0.00125 0.00125 -1.22351 D24 0.90664 0.00002 0.00000 0.00114 0.00114 0.90778 D25 2.91685 0.00004 0.00000 0.00186 0.00186 2.91871 D26 -3.01520 0.00003 0.00000 0.00140 0.00140 -3.01380 D27 1.25772 0.00001 0.00000 0.00079 0.00079 1.25851 D28 -0.88387 0.00002 0.00000 0.00129 0.00129 -0.88257 D29 1.08685 0.00002 0.00000 0.00145 0.00145 1.08830 D30 -0.92342 0.00000 0.00000 0.00084 0.00084 -0.92258 D31 -3.06500 0.00002 0.00000 0.00134 0.00134 -3.06366 D32 -0.90957 0.00002 0.00000 0.00146 0.00146 -0.90811 D33 -2.91984 0.00000 0.00000 0.00085 0.00085 -2.91899 D34 1.22176 0.00002 0.00000 0.00135 0.00135 1.22311 D35 0.00149 0.00002 0.00000 -0.00129 -0.00129 0.00020 D36 -1.79333 -0.00003 0.00000 0.00070 0.00070 -1.79263 D37 1.81460 0.00004 0.00000 -0.00359 -0.00359 1.81101 D38 1.79492 0.00004 0.00000 -0.00197 -0.00197 1.79295 D39 0.00009 -0.00001 0.00000 0.00003 0.00003 0.00012 D40 -2.67517 0.00006 0.00000 -0.00426 -0.00427 -2.67943 D41 -1.81178 0.00001 0.00000 0.00064 0.00064 -1.81114 D42 2.67658 -0.00005 0.00000 0.00264 0.00264 2.67922 D43 0.00132 0.00003 0.00000 -0.00166 -0.00166 -0.00033 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.004612 0.001800 NO RMS Displacement 0.001365 0.001200 NO Predicted change in Energy= 2.641874D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324082 0.636903 -0.289197 2 1 0 1.883722 1.118269 -1.069953 3 6 0 1.261316 -0.756028 -0.283986 4 1 0 1.775122 -1.291624 -1.060919 5 6 0 0.489327 1.393409 0.490485 6 1 0 0.466555 2.461009 0.373006 7 6 0 0.362062 -1.428508 0.501053 8 1 0 0.243433 -2.490612 0.391666 9 1 0 0.072498 -1.042920 1.457125 10 1 0 0.166422 1.042603 1.449256 11 6 0 -1.558750 -0.620084 -0.231264 12 1 0 -2.092146 -1.126680 0.550924 13 1 0 -1.474951 -1.162721 -1.150576 14 6 0 -1.497258 0.754490 -0.236380 15 1 0 -1.982916 1.312524 0.541878 16 1 0 -1.365343 1.280682 -1.159588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074472 0.000000 3 C 1.394355 2.125587 0.000000 4 H 2.125608 2.412355 1.074469 0.000000 5 C 1.370044 2.110689 2.411608 3.357011 0.000000 6 H 2.121610 2.427642 3.378256 4.225014 1.074286 7 C 2.411618 3.357019 1.370099 2.110742 2.824805 8 H 3.378273 4.225032 2.121644 2.427683 3.893051 9 H 2.727253 3.786475 2.127690 3.049808 2.654023 10 H 2.127672 3.049797 2.727269 3.786491 1.070782 11 C 3.145488 3.946630 2.823833 3.500571 2.961367 12 H 3.935307 4.845056 3.475653 4.192971 3.608117 13 H 3.437325 4.060800 2.898884 3.253863 3.617356 14 C 2.824283 3.501172 3.145419 3.946507 2.209767 15 H 3.476116 4.193641 3.935226 4.844935 2.474100 16 H 2.899145 3.254357 3.437180 4.060666 2.485005 6 7 8 9 10 6 H 0.000000 7 C 3.893027 0.000000 8 H 4.956681 1.074292 0.000000 9 H 3.688918 1.070794 1.805611 0.000000 10 H 1.805622 2.654007 3.688907 2.087652 0.000000 11 C 3.736327 2.208926 2.671101 2.385459 2.926584 12 H 4.410230 2.473201 2.709354 2.348169 3.257902 13 H 4.384309 2.484579 2.663577 3.034641 3.783739 14 C 2.672100 2.960804 3.735657 2.926222 2.385836 15 H 2.710617 3.607471 4.409425 3.257379 2.348584 16 H 2.664183 3.616817 4.383743 3.783345 3.034643 11 12 13 14 15 11 C 0.000000 12 H 1.073764 0.000000 13 H 1.070799 1.810340 0.000000 14 C 1.375959 2.124275 2.124135 0.000000 15 H 2.124297 2.441666 3.041260 1.073756 0.000000 16 H 2.124171 3.041297 2.445876 1.070790 1.810359 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294519 -0.695979 -0.290652 2 1 0 -1.830389 -1.204363 -1.070958 3 6 0 -1.293043 0.698375 -0.290595 4 1 0 -1.827826 1.207991 -1.070840 5 6 0 -0.429397 -1.412171 0.493984 6 1 0 -0.359417 -2.478166 0.380633 7 6 0 -0.426299 1.412632 0.494112 8 1 0 -0.354171 2.478512 0.380974 9 1 0 -0.122609 1.043684 1.452365 10 1 0 -0.124769 -1.043967 1.452213 11 6 0 1.530123 0.686720 -0.230332 12 1 0 2.038661 1.219163 0.551245 13 1 0 1.424998 1.221744 -1.151911 14 6 0 1.529113 -0.689239 -0.230362 15 1 0 2.036757 -1.222502 0.551225 16 1 0 1.422902 -1.224131 -1.151883 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4456484 3.6242667 2.3547231 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5575019666 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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\PHYSICAL COMP\Diels-Alder\ENVELOPE_ATTEMPTS\flat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000143 0.000169 0.002416 Ang= -0.28 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603208572 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004208 -0.000001344 -0.000028089 2 1 0.000006714 0.000000141 0.000005249 3 6 -0.000005118 -0.000019070 0.000000557 4 1 0.000006656 -0.000000174 0.000004657 5 6 -0.000090606 0.000002121 -0.000014171 6 1 0.000002862 0.000002684 0.000000673 7 6 -0.000039542 0.000008303 -0.000022011 8 1 0.000006320 -0.000001405 0.000000668 9 1 0.000003886 -0.000001229 0.000001567 10 1 -0.000000753 -0.000001676 0.000005761 11 6 0.000043422 -0.000023564 0.000020851 12 1 -0.000013448 0.000005205 -0.000002011 13 1 0.000003582 -0.000001246 -0.000001880 14 6 0.000074912 0.000029258 0.000028119 15 1 0.000001326 0.000001677 0.000006795 16 1 -0.000004421 0.000000320 -0.000006735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090606 RMS 0.000021633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075108 RMS 0.000010269 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07034 0.00180 0.01337 0.01388 0.01875 Eigenvalues --- 0.02064 0.02361 0.02876 0.03421 0.03437 Eigenvalues --- 0.03765 0.03936 0.04329 0.05311 0.05739 Eigenvalues --- 0.06063 0.06472 0.06515 0.06739 0.06986 Eigenvalues --- 0.07327 0.08290 0.09180 0.10372 0.13839 Eigenvalues --- 0.14756 0.15316 0.20671 0.34688 0.39275 Eigenvalues --- 0.39302 0.39447 0.39536 0.39592 0.39657 Eigenvalues --- 0.40263 0.40380 0.40384 0.40562 0.47027 Eigenvalues --- 0.48757 0.55988 Eigenvectors required to have negative eigenvalues: R9 R12 R6 D12 D42 1 -0.56640 -0.51598 -0.22183 -0.18231 -0.17387 D9 D40 R15 D6 D15 1 0.17036 0.16802 0.16401 0.15639 -0.15225 RFO step: Lambda0=7.141145913D-08 Lambda=-7.56966285D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023748 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03046 0.00000 0.00000 0.00000 0.00000 2.03045 R2 2.63495 0.00002 0.00000 0.00017 0.00017 2.63512 R3 2.58901 0.00003 0.00000 -0.00005 -0.00005 2.58896 R4 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R5 2.58911 0.00000 0.00000 -0.00018 -0.00018 2.58894 R6 5.33627 -0.00001 0.00000 0.00069 0.00069 5.33696 R7 2.03011 0.00000 0.00000 0.00001 0.00001 2.03011 R8 2.02349 0.00001 0.00000 0.00001 0.00001 2.02350 R9 4.17585 -0.00008 0.00000 -0.00056 -0.00056 4.17530 R10 2.03012 0.00000 0.00000 -0.00001 -0.00001 2.03011 R11 2.02351 0.00000 0.00000 -0.00002 -0.00002 2.02349 R12 4.17427 -0.00003 0.00000 0.00128 0.00128 4.17555 R13 2.02912 0.00000 0.00000 0.00000 0.00000 2.02911 R14 2.02352 0.00000 0.00000 -0.00001 -0.00001 2.02351 R15 2.60018 0.00002 0.00000 -0.00015 -0.00015 2.60004 R16 2.02910 0.00001 0.00000 0.00001 0.00001 2.02912 R17 2.02350 0.00001 0.00000 0.00001 0.00001 2.02351 A1 2.06429 0.00000 0.00000 -0.00002 -0.00002 2.06427 A2 2.07545 0.00000 0.00000 0.00003 0.00003 2.07547 A3 2.12006 0.00000 0.00000 0.00002 0.00002 2.12008 A4 2.06433 0.00000 0.00000 -0.00006 -0.00006 2.06427 A5 2.12000 -0.00001 0.00000 0.00008 0.00008 2.12008 A6 2.07545 0.00001 0.00000 0.00002 0.00002 2.07547 A7 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A8 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A9 1.77308 0.00000 0.00000 0.00010 0.00010 1.77319 A10 2.00105 0.00000 0.00000 0.00001 0.00001 2.00106 A11 1.80525 0.00000 0.00000 -0.00008 -0.00008 1.80517 A12 1.49943 0.00000 0.00000 -0.00006 -0.00006 1.49938 A13 2.09369 0.00000 0.00000 0.00005 0.00005 2.09374 A14 2.10870 0.00000 0.00000 0.00008 0.00008 2.10878 A15 1.77332 0.00000 0.00000 -0.00016 -0.00016 1.77316 A16 2.00101 0.00000 0.00000 0.00007 0.00007 2.00107 A17 1.80498 0.00001 0.00000 0.00017 0.00017 1.80515 A18 1.49981 -0.00001 0.00000 -0.00046 -0.00046 1.49934 A19 1.58859 0.00001 0.00000 -0.00006 -0.00006 1.58853 A20 1.60191 0.00000 0.00000 -0.00039 -0.00039 1.60152 A21 1.90496 0.00000 0.00000 -0.00009 -0.00009 1.90487 A22 2.00997 0.00000 0.00000 0.00008 0.00008 2.01005 A23 2.09005 -0.00001 0.00000 0.00007 0.00007 2.09012 A24 2.09389 0.00000 0.00000 0.00009 0.00009 2.09398 A25 1.90477 0.00001 0.00000 0.00014 0.00014 1.90490 A26 1.58874 -0.00001 0.00000 -0.00022 -0.00022 1.58852 A27 1.60157 0.00000 0.00000 0.00000 0.00000 1.60157 A28 2.09009 0.00000 0.00000 0.00001 0.00001 2.09010 A29 2.09396 0.00000 0.00000 0.00000 0.00001 2.09396 A30 2.01002 0.00000 0.00000 0.00002 0.00002 2.01004 D1 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D2 -2.90829 0.00000 0.00000 -0.00021 -0.00021 -2.90851 D3 2.90835 0.00000 0.00000 0.00011 0.00011 2.90846 D4 0.00005 0.00000 0.00000 -0.00009 -0.00009 -0.00003 D5 -0.09270 0.00000 0.00000 -0.00002 -0.00002 -0.09272 D6 -2.79393 0.00000 0.00000 -0.00004 -0.00004 -2.79397 D7 1.88084 0.00001 0.00000 -0.00004 -0.00004 1.88080 D8 -2.99960 0.00000 0.00000 -0.00014 -0.00014 -2.99974 D9 0.58236 0.00000 0.00000 -0.00017 -0.00017 0.58219 D10 -1.02606 0.00000 0.00000 -0.00016 -0.00016 -1.02622 D11 2.99978 0.00000 0.00000 -0.00011 -0.00011 2.99967 D12 -0.58258 -0.00001 0.00000 0.00040 0.00040 -0.58218 D13 1.02641 -0.00001 0.00000 -0.00023 -0.00023 1.02618 D14 0.09293 0.00000 0.00000 -0.00030 -0.00030 0.09263 D15 2.79376 -0.00001 0.00000 0.00021 0.00021 2.79397 D16 -1.88044 -0.00001 0.00000 -0.00042 -0.00042 -1.88086 D17 0.88216 0.00000 0.00000 0.00023 0.00023 0.88239 D18 3.01345 0.00000 0.00000 0.00018 0.00018 3.01363 D19 -1.25880 0.00000 0.00000 0.00019 0.00019 -1.25862 D20 3.06329 0.00000 0.00000 0.00024 0.00024 3.06353 D21 -1.08860 0.00000 0.00000 0.00019 0.00019 -1.08841 D22 0.92233 0.00000 0.00000 0.00020 0.00020 0.92253 D23 -1.22351 0.00000 0.00000 0.00024 0.00024 -1.22328 D24 0.90778 0.00000 0.00000 0.00019 0.00019 0.90796 D25 2.91871 0.00000 0.00000 0.00020 0.00020 2.91891 D26 -3.01380 0.00000 0.00000 0.00030 0.00030 -3.01349 D27 1.25851 0.00000 0.00000 0.00023 0.00023 1.25874 D28 -0.88257 0.00000 0.00000 0.00033 0.00033 -0.88224 D29 1.08830 0.00000 0.00000 0.00025 0.00025 1.08855 D30 -0.92258 0.00000 0.00000 0.00018 0.00018 -0.92240 D31 -3.06366 0.00000 0.00000 0.00028 0.00028 -3.06338 D32 -0.90811 0.00000 0.00000 0.00028 0.00028 -0.90783 D33 -2.91899 0.00000 0.00000 0.00021 0.00021 -2.91878 D34 1.22311 0.00000 0.00000 0.00031 0.00031 1.22342 D35 0.00020 0.00000 0.00000 -0.00028 -0.00028 -0.00008 D36 -1.79263 0.00000 0.00000 -0.00011 -0.00011 -1.79273 D37 1.81101 0.00000 0.00000 -0.00018 -0.00018 1.81082 D38 1.79295 0.00000 0.00000 -0.00038 -0.00038 1.79257 D39 0.00012 0.00001 0.00000 -0.00021 -0.00021 -0.00009 D40 -2.67943 0.00001 0.00000 -0.00028 -0.00028 -2.67971 D41 -1.81114 0.00000 0.00000 0.00023 0.00023 -1.81090 D42 2.67922 0.00000 0.00000 0.00041 0.00041 2.67963 D43 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000786 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-2.142551D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,5) 1.37 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0745 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3701 -DE/DX = 0.0 ! ! R6 R(3,11) 2.8238 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0743 -DE/DX = 0.0 ! ! R8 R(5,10) 1.0708 -DE/DX = 0.0 ! ! R9 R(5,14) 2.2098 -DE/DX = -0.0001 ! ! R10 R(7,8) 1.0743 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0708 -DE/DX = 0.0 ! ! R12 R(7,11) 2.2089 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0738 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R15 R(11,14) 1.376 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0738 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2751 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.9143 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.4705 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2772 -DE/DX = 0.0 ! ! A5 A(1,3,7) 121.4672 -DE/DX = 0.0 ! ! A6 A(4,3,7) 118.9148 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.9618 -DE/DX = 0.0 ! ! A8 A(1,5,10) 120.8236 -DE/DX = 0.0 ! ! A9 A(1,5,14) 101.59 -DE/DX = 0.0 ! ! A10 A(6,5,10) 114.6517 -DE/DX = 0.0 ! ! A11 A(6,5,14) 103.4329 -DE/DX = 0.0 ! ! A12 A(10,5,14) 85.9112 -DE/DX = 0.0 ! ! A13 A(3,7,8) 119.9598 -DE/DX = 0.0 ! ! A14 A(3,7,9) 120.8196 -DE/DX = 0.0 ! ! A15 A(3,7,11) 101.6039 -DE/DX = 0.0 ! ! A16 A(8,7,9) 114.6492 -DE/DX = 0.0 ! ! A17 A(8,7,11) 103.4178 -DE/DX = 0.0 ! ! A18 A(9,7,11) 85.9326 -DE/DX = 0.0 ! ! A19 A(7,11,12) 91.0195 -DE/DX = 0.0 ! ! A20 A(7,11,13) 91.7827 -DE/DX = 0.0 ! ! A21 A(7,11,14) 109.1464 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.1626 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.7509 -DE/DX = 0.0 ! ! A24 A(13,11,14) 119.9708 -DE/DX = 0.0 ! ! A25 A(5,14,11) 109.1351 -DE/DX = 0.0 ! ! A26 A(5,14,15) 91.0281 -DE/DX = 0.0 ! ! A27 A(5,14,16) 91.763 -DE/DX = 0.0 ! ! A28 A(11,14,15) 119.7536 -DE/DX = 0.0 ! ! A29 A(11,14,16) 119.975 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.1659 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0002 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -166.6328 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 166.6361 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 0.0031 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -5.3115 -DE/DX = 0.0 ! ! D6 D(2,1,5,10) -160.0801 -DE/DX = 0.0 ! ! D7 D(2,1,5,14) 107.7643 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -171.8645 -DE/DX = 0.0 ! ! D9 D(3,1,5,10) 33.3669 -DE/DX = 0.0 ! ! D10 D(3,1,5,14) -58.7886 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 171.8749 -DE/DX = 0.0 ! ! D12 D(1,3,7,9) -33.3794 -DE/DX = 0.0 ! ! D13 D(1,3,7,11) 58.809 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) 5.3248 -DE/DX = 0.0 ! ! D15 D(4,3,7,9) 160.0704 -DE/DX = 0.0 ! ! D16 D(4,3,7,11) -107.7411 -DE/DX = 0.0 ! ! D17 D(1,5,14,11) 50.5441 -DE/DX = 0.0 ! ! D18 D(1,5,14,15) 172.658 -DE/DX = 0.0 ! ! D19 D(1,5,14,16) -72.124 -DE/DX = 0.0 ! ! D20 D(6,5,14,11) 175.5136 -DE/DX = 0.0 ! ! D21 D(6,5,14,15) -62.3725 -DE/DX = 0.0 ! ! D22 D(6,5,14,16) 52.8455 -DE/DX = 0.0 ! ! D23 D(10,5,14,11) -70.1022 -DE/DX = 0.0 ! ! D24 D(10,5,14,15) 52.0118 -DE/DX = 0.0 ! ! D25 D(10,5,14,16) 167.2297 -DE/DX = 0.0 ! ! D26 D(3,7,11,12) -172.6779 -DE/DX = 0.0 ! ! D27 D(3,7,11,13) 72.1072 -DE/DX = 0.0 ! ! D28 D(3,7,11,14) -50.5677 -DE/DX = 0.0 ! ! D29 D(8,7,11,12) 62.3552 -DE/DX = 0.0 ! ! D30 D(8,7,11,13) -52.8598 -DE/DX = 0.0 ! ! D31 D(8,7,11,14) -175.5347 -DE/DX = 0.0 ! ! D32 D(9,7,11,12) -52.031 -DE/DX = 0.0 ! ! D33 D(9,7,11,13) -167.2459 -DE/DX = 0.0 ! ! D34 D(9,7,11,14) 70.0791 -DE/DX = 0.0 ! ! D35 D(7,11,14,5) 0.0114 -DE/DX = 0.0 ! ! D36 D(7,11,14,15) -102.7101 -DE/DX = 0.0 ! ! D37 D(7,11,14,16) 103.763 -DE/DX = 0.0 ! ! D38 D(12,11,14,5) 102.7284 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 0.0069 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -153.5201 -DE/DX = 0.0 ! ! D41 D(13,11,14,5) -103.7705 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 153.5079 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -0.019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324082 0.636903 -0.289197 2 1 0 1.883722 1.118269 -1.069953 3 6 0 1.261316 -0.756028 -0.283986 4 1 0 1.775122 -1.291624 -1.060919 5 6 0 0.489327 1.393409 0.490485 6 1 0 0.466555 2.461009 0.373006 7 6 0 0.362062 -1.428508 0.501053 8 1 0 0.243433 -2.490612 0.391666 9 1 0 0.072498 -1.042920 1.457125 10 1 0 0.166422 1.042603 1.449256 11 6 0 -1.558750 -0.620084 -0.231264 12 1 0 -2.092146 -1.126680 0.550924 13 1 0 -1.474951 -1.162721 -1.150576 14 6 0 -1.497258 0.754490 -0.236380 15 1 0 -1.982916 1.312524 0.541878 16 1 0 -1.365343 1.280682 -1.159588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074472 0.000000 3 C 1.394355 2.125587 0.000000 4 H 2.125608 2.412355 1.074469 0.000000 5 C 1.370044 2.110689 2.411608 3.357011 0.000000 6 H 2.121610 2.427642 3.378256 4.225014 1.074286 7 C 2.411618 3.357019 1.370099 2.110742 2.824805 8 H 3.378273 4.225032 2.121644 2.427683 3.893051 9 H 2.727253 3.786475 2.127690 3.049808 2.654023 10 H 2.127672 3.049797 2.727269 3.786491 1.070782 11 C 3.145488 3.946630 2.823833 3.500571 2.961367 12 H 3.935307 4.845056 3.475653 4.192971 3.608117 13 H 3.437325 4.060800 2.898884 3.253863 3.617356 14 C 2.824283 3.501172 3.145419 3.946507 2.209767 15 H 3.476116 4.193641 3.935226 4.844935 2.474100 16 H 2.899145 3.254357 3.437180 4.060666 2.485005 6 7 8 9 10 6 H 0.000000 7 C 3.893027 0.000000 8 H 4.956681 1.074292 0.000000 9 H 3.688918 1.070794 1.805611 0.000000 10 H 1.805622 2.654007 3.688907 2.087652 0.000000 11 C 3.736327 2.208926 2.671101 2.385459 2.926584 12 H 4.410230 2.473201 2.709354 2.348169 3.257902 13 H 4.384309 2.484579 2.663577 3.034641 3.783739 14 C 2.672100 2.960804 3.735657 2.926222 2.385836 15 H 2.710617 3.607471 4.409425 3.257379 2.348584 16 H 2.664183 3.616817 4.383743 3.783345 3.034643 11 12 13 14 15 11 C 0.000000 12 H 1.073764 0.000000 13 H 1.070799 1.810340 0.000000 14 C 1.375959 2.124275 2.124135 0.000000 15 H 2.124297 2.441666 3.041260 1.073756 0.000000 16 H 2.124171 3.041297 2.445876 1.070790 1.810359 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294519 -0.695979 -0.290652 2 1 0 -1.830389 -1.204363 -1.070958 3 6 0 -1.293043 0.698375 -0.290595 4 1 0 -1.827826 1.207991 -1.070840 5 6 0 -0.429397 -1.412171 0.493984 6 1 0 -0.359417 -2.478166 0.380633 7 6 0 -0.426299 1.412632 0.494112 8 1 0 -0.354171 2.478512 0.380974 9 1 0 -0.122609 1.043684 1.452365 10 1 0 -0.124769 -1.043967 1.452213 11 6 0 1.530123 0.686720 -0.230332 12 1 0 2.038661 1.219163 0.551245 13 1 0 1.424998 1.221744 -1.151911 14 6 0 1.529113 -0.689239 -0.230362 15 1 0 2.036757 -1.222502 0.551225 16 1 0 1.422902 -1.224131 -1.151883 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4456484 3.6242667 2.3547231 ********************************************************************** 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 -- -11.17188 -11.17141 -11.16238 -11.16214 -11.15594 Alpha occ. eigenvalues -- -11.15554 -1.09753 -1.01489 -0.97890 -0.84877 Alpha occ. eigenvalues -- -0.79318 -0.71237 -0.67579 -0.63967 -0.59517 Alpha occ. eigenvalues -- -0.56718 -0.56496 -0.51451 -0.50041 -0.48109 Alpha occ. eigenvalues -- -0.47759 -0.30292 -0.30086 Alpha virt. eigenvalues -- 0.14243 0.17293 0.26626 0.28093 0.31645 Alpha virt. eigenvalues -- 0.32853 0.33398 0.33555 0.35654 0.39611 Alpha virt. eigenvalues -- 0.39623 0.43800 0.44671 0.49570 0.53391 Alpha virt. eigenvalues -- 0.60228 0.66364 0.83950 0.88183 0.92840 Alpha virt. eigenvalues -- 0.97469 1.00370 1.00716 1.02725 1.06614 Alpha virt. eigenvalues -- 1.08579 1.08638 1.10664 1.12710 1.18705 Alpha virt. eigenvalues -- 1.20799 1.30187 1.31988 1.32444 1.33317 Alpha virt. eigenvalues -- 1.37294 1.38082 1.39954 1.42613 1.44081 Alpha virt. eigenvalues -- 1.47232 1.52603 1.57267 1.63114 1.67555 Alpha virt. eigenvalues -- 1.78629 1.88044 1.92910 2.21318 2.29893 Alpha virt. eigenvalues -- 2.77306 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237732 0.406085 0.426857 -0.038917 0.464729 -0.046105 2 H 0.406085 0.451172 -0.038920 -0.001635 -0.038991 -0.002546 3 C 0.426857 -0.038920 5.237798 0.406089 -0.101952 0.003348 4 H -0.038917 -0.001635 0.406089 0.451170 0.002420 -0.000044 5 C 0.464729 -0.038991 -0.101952 0.002420 5.307879 0.391036 6 H -0.046105 -0.002546 0.003348 -0.000044 0.391036 0.470328 7 C -0.101957 0.002420 0.464706 -0.038991 -0.029709 0.000195 8 H 0.003349 -0.000044 -0.046096 -0.002546 0.000195 -0.000001 9 H 0.000362 0.000042 -0.053644 0.001903 -0.000047 -0.000035 10 H -0.053651 0.001903 0.000362 0.000042 0.400307 -0.024171 11 C -0.023491 -0.000030 -0.028738 0.000680 -0.016140 0.000407 12 H 0.000116 0.000001 0.000492 -0.000007 0.001090 -0.000009 13 H 0.000718 0.000006 -0.003438 0.000067 0.000842 -0.000011 14 C -0.028665 0.000679 -0.023520 -0.000030 0.057385 -0.005135 15 H 0.000490 -0.000006 0.000116 0.000001 -0.010764 -0.000034 16 H -0.003430 0.000067 0.000718 0.000006 -0.010057 -0.000222 7 8 9 10 11 12 1 C -0.101957 0.003349 0.000362 -0.053651 -0.023491 0.000116 2 H 0.002420 -0.000044 0.000042 0.001903 -0.000030 0.000001 3 C 0.464706 -0.046096 -0.053644 0.000362 -0.028738 0.000492 4 H -0.038991 -0.002546 0.001903 0.000042 0.000680 -0.000007 5 C -0.029709 0.000195 -0.000047 0.400307 -0.016140 0.001090 6 H 0.000195 -0.000001 -0.000035 -0.024171 0.000407 -0.000009 7 C 5.308131 0.391021 0.400310 -0.000049 0.057320 -0.010797 8 H 0.391021 0.470331 -0.024173 -0.000035 -0.005153 -0.000035 9 H 0.400310 -0.024173 0.464891 0.004266 -0.018181 -0.001612 10 H -0.000049 -0.000035 0.004266 0.464877 -0.004673 0.000160 11 C 0.057320 -0.005153 -0.018181 -0.004673 5.343697 0.392389 12 H -0.010797 -0.000035 -0.001612 0.000160 0.392389 0.478599 13 H -0.010083 -0.000223 0.000591 0.000012 0.396619 -0.024578 14 C -0.016184 0.000409 -0.004681 -0.018138 0.439303 -0.049491 15 H 0.001091 -0.000009 0.000160 -0.001607 -0.049500 -0.002415 16 H 0.000842 -0.000011 0.000012 0.000590 -0.046147 0.002164 13 14 15 16 1 C 0.000718 -0.028665 0.000490 -0.003430 2 H 0.000006 0.000679 -0.000006 0.000067 3 C -0.003438 -0.023520 0.000116 0.000718 4 H 0.000067 -0.000030 0.000001 0.000006 5 C 0.000842 0.057385 -0.010764 -0.010057 6 H -0.000011 -0.005135 -0.000034 -0.000222 7 C -0.010083 -0.016184 0.001091 0.000842 8 H -0.000223 0.000409 -0.000009 -0.000011 9 H 0.000591 -0.004681 0.000160 0.000012 10 H 0.000012 -0.018138 -0.001607 0.000590 11 C 0.396619 0.439303 -0.049500 -0.046147 12 H -0.024578 -0.049491 -0.002415 0.002164 13 H 0.461754 -0.046143 0.002164 -0.002518 14 C -0.046143 5.343450 0.392397 0.396616 15 H 0.002164 0.392397 0.478597 -0.024576 16 H -0.002518 0.396616 -0.024576 0.461740 Mulliken charges: 1 1 C -0.244223 2 H 0.219796 3 C -0.244179 4 H 0.219791 5 C -0.418223 6 H 0.212997 7 C -0.418267 8 H 0.213019 9 H 0.229837 10 H 0.229806 11 C -0.438361 12 H 0.213933 13 H 0.224223 14 C -0.438253 15 H 0.213896 16 H 0.224208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024427 3 C -0.024388 5 C 0.024580 7 C 0.024589 11 C -0.000205 14 C -0.000149 Electronic spatial extent (au): = 597.2134 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5727 Y= 0.0000 Z= 0.0643 Tot= 0.5763 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4367 YY= -35.8802 ZZ= -37.4485 XY= 0.0068 XZ= 3.1301 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8483 YY= 2.7083 ZZ= 1.1400 XY= 0.0068 XZ= 3.1301 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6007 YYY= -0.0040 ZZZ= 0.4228 XYY= 1.5832 XXY= 0.0013 XXZ= -2.4925 XZZ= 1.1422 YZZ= -0.0008 YYZ= -1.1560 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1320 YYYY= -301.8533 ZZZZ= -99.5540 XXXY= 0.0319 XXXZ= 20.6128 YYYX= 0.0314 YYYZ= -0.0141 ZZZX= 4.3635 ZZZY= -0.0049 XXYY= -119.1803 XXZZ= -80.1979 YYZZ= -69.6664 XXYZ= -0.0075 YYXZ= 5.4934 ZZXY= 0.0012 N-N= 2.275575019666D+02 E-N=-9.934152093487D+02 KE= 2.311839121259D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RHF|3-21G|C6H10|OTR12|06-Nov-2014|0 ||# opt=(calcfc,ts,modredundant,noeigen) freq hf/3-21g geom=connectivi ty integral=grid=ultrafine||Title Card Required||0,1|C,1.324081676,0.6 369032674,-0.289196713|H,1.8837221769,1.1182686303,-1.069952674|C,1.26 13157556,-0.756028333,-0.2839862475|H,1.7751216718,-1.2916238829,-1.06 09189548|C,0.4893268781,1.3934088687,0.4904849407|H,0.4665546322,2.461 0094731,0.3730059194|C,0.3620616886,-1.4285079033,0.5010525161|H,0.243 4325003,-2.4906115979,0.3916661267|H,0.0724975515,-1.0429197497,1.4571 247357|H,0.1664220908,1.0426031883,1.4492564848|C,-1.5587504357,-0.620 0839023,-0.2312636096|H,-2.092146488,-1.1266804101,0.5509236981|H,-1.4 749505572,-1.1627205559,-1.1505755848|C,-1.4972580411,0.7544904422,-0. 2363803687|H,-1.9829161985,1.3125240144,0.541878374|H,-1.3653432915,1. 2806816607,-1.1595884934||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6 032086|RMSD=2.952e-009|RMSF=2.163e-005|Dipole=-0.2251424,0.0100164,0.0 247027|Quadrupole=-2.8396298,2.0044462,0.8351836,0.2099675,-2.3348335, 0.1004959|PG=C01 [X(C6H10)]||@ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 06 12:49:04 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=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd year\PHYSICAL COMP\Diels-Alder\ENVELOPE_ATTEMPTS\flat.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.324081676,0.6369032674,-0.289196713 H,0,1.8837221769,1.1182686303,-1.069952674 C,0,1.2613157556,-0.756028333,-0.2839862475 H,0,1.7751216718,-1.2916238829,-1.0609189548 C,0,0.4893268781,1.3934088687,0.4904849407 H,0,0.4665546322,2.4610094731,0.3730059194 C,0,0.3620616886,-1.4285079033,0.5010525161 H,0,0.2434325003,-2.4906115979,0.3916661267 H,0,0.0724975515,-1.0429197497,1.4571247357 H,0,0.1664220908,1.0426031883,1.4492564848 C,0,-1.5587504357,-0.6200839023,-0.2312636096 H,0,-2.092146488,-1.1266804101,0.5509236981 H,0,-1.4749505572,-1.1627205559,-1.1505755848 C,0,-1.4972580411,0.7544904422,-0.2363803687 H,0,-1.9829161985,1.3125240144,0.541878374 H,0,-1.3653432915,1.2806816607,-1.1595884934 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.37 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0745 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3701 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.8238 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0743 calculate D2E/DX2 analytically ! ! R8 R(5,10) 1.0708 calculate D2E/DX2 analytically ! ! R9 R(5,14) 2.2098 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0708 calculate D2E/DX2 analytically ! ! R12 R(7,11) 2.2089 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0738 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0708 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.376 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0738 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0708 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2751 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.9143 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.4705 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2772 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 121.4672 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 118.9148 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.9618 calculate D2E/DX2 analytically ! ! A8 A(1,5,10) 120.8236 calculate D2E/DX2 analytically ! ! A9 A(1,5,14) 101.59 calculate D2E/DX2 analytically ! ! A10 A(6,5,10) 114.6517 calculate D2E/DX2 analytically ! ! A11 A(6,5,14) 103.4329 calculate D2E/DX2 analytically ! ! A12 A(10,5,14) 85.9112 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 119.9598 calculate D2E/DX2 analytically ! ! A14 A(3,7,9) 120.8196 calculate D2E/DX2 analytically ! ! A15 A(3,7,11) 101.6039 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 114.6492 calculate D2E/DX2 analytically ! ! A17 A(8,7,11) 103.4178 calculate D2E/DX2 analytically ! ! A18 A(9,7,11) 85.9326 calculate D2E/DX2 analytically ! ! A19 A(7,11,12) 91.0195 calculate D2E/DX2 analytically ! ! A20 A(7,11,13) 91.7827 calculate D2E/DX2 analytically ! ! A21 A(7,11,14) 109.1464 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.1626 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.7509 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 119.9708 calculate D2E/DX2 analytically ! ! A25 A(5,14,11) 109.1351 calculate D2E/DX2 analytically ! ! A26 A(5,14,15) 91.0281 calculate D2E/DX2 analytically ! ! A27 A(5,14,16) 91.763 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 119.7536 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 119.975 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.1659 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -166.6328 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 166.6361 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 0.0031 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -5.3115 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,10) -160.0801 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,14) 107.7643 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -171.8645 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,10) 33.3669 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,14) -58.7886 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 171.8749 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,9) -33.3794 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,11) 58.809 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) 5.3248 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,9) 160.0704 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,11) -107.7411 calculate D2E/DX2 analytically ! ! D17 D(1,5,14,11) 50.5441 calculate D2E/DX2 analytically ! ! D18 D(1,5,14,15) 172.658 calculate D2E/DX2 analytically ! ! D19 D(1,5,14,16) -72.124 calculate D2E/DX2 analytically ! ! D20 D(6,5,14,11) 175.5136 calculate D2E/DX2 analytically ! ! D21 D(6,5,14,15) -62.3725 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,16) 52.8455 calculate D2E/DX2 analytically ! ! D23 D(10,5,14,11) -70.1022 calculate D2E/DX2 analytically ! ! D24 D(10,5,14,15) 52.0118 calculate D2E/DX2 analytically ! ! D25 D(10,5,14,16) 167.2297 calculate D2E/DX2 analytically ! ! D26 D(3,7,11,12) -172.6779 calculate D2E/DX2 analytically ! ! D27 D(3,7,11,13) 72.1072 calculate D2E/DX2 analytically ! ! D28 D(3,7,11,14) -50.5677 calculate D2E/DX2 analytically ! ! D29 D(8,7,11,12) 62.3552 calculate D2E/DX2 analytically ! ! D30 D(8,7,11,13) -52.8598 calculate D2E/DX2 analytically ! ! D31 D(8,7,11,14) -175.5347 calculate D2E/DX2 analytically ! ! D32 D(9,7,11,12) -52.031 calculate D2E/DX2 analytically ! ! D33 D(9,7,11,13) -167.2459 calculate D2E/DX2 analytically ! ! D34 D(9,7,11,14) 70.0791 calculate D2E/DX2 analytically ! ! D35 D(7,11,14,5) 0.0114 calculate D2E/DX2 analytically ! ! D36 D(7,11,14,15) -102.7101 calculate D2E/DX2 analytically ! ! D37 D(7,11,14,16) 103.763 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,5) 102.7284 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 0.0069 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -153.5201 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,5) -103.7705 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 153.5079 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -0.019 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 1.324082 0.636903 -0.289197 2 1 0 1.883722 1.118269 -1.069953 3 6 0 1.261316 -0.756028 -0.283986 4 1 0 1.775122 -1.291624 -1.060919 5 6 0 0.489327 1.393409 0.490485 6 1 0 0.466555 2.461009 0.373006 7 6 0 0.362062 -1.428508 0.501053 8 1 0 0.243433 -2.490612 0.391666 9 1 0 0.072498 -1.042920 1.457125 10 1 0 0.166422 1.042603 1.449256 11 6 0 -1.558750 -0.620084 -0.231264 12 1 0 -2.092146 -1.126680 0.550924 13 1 0 -1.474951 -1.162721 -1.150576 14 6 0 -1.497258 0.754490 -0.236380 15 1 0 -1.982916 1.312524 0.541878 16 1 0 -1.365343 1.280682 -1.159588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074472 0.000000 3 C 1.394355 2.125587 0.000000 4 H 2.125608 2.412355 1.074469 0.000000 5 C 1.370044 2.110689 2.411608 3.357011 0.000000 6 H 2.121610 2.427642 3.378256 4.225014 1.074286 7 C 2.411618 3.357019 1.370099 2.110742 2.824805 8 H 3.378273 4.225032 2.121644 2.427683 3.893051 9 H 2.727253 3.786475 2.127690 3.049808 2.654023 10 H 2.127672 3.049797 2.727269 3.786491 1.070782 11 C 3.145488 3.946630 2.823833 3.500571 2.961367 12 H 3.935307 4.845056 3.475653 4.192971 3.608117 13 H 3.437325 4.060800 2.898884 3.253863 3.617356 14 C 2.824283 3.501172 3.145419 3.946507 2.209767 15 H 3.476116 4.193641 3.935226 4.844935 2.474100 16 H 2.899145 3.254357 3.437180 4.060666 2.485005 6 7 8 9 10 6 H 0.000000 7 C 3.893027 0.000000 8 H 4.956681 1.074292 0.000000 9 H 3.688918 1.070794 1.805611 0.000000 10 H 1.805622 2.654007 3.688907 2.087652 0.000000 11 C 3.736327 2.208926 2.671101 2.385459 2.926584 12 H 4.410230 2.473201 2.709354 2.348169 3.257902 13 H 4.384309 2.484579 2.663577 3.034641 3.783739 14 C 2.672100 2.960804 3.735657 2.926222 2.385836 15 H 2.710617 3.607471 4.409425 3.257379 2.348584 16 H 2.664183 3.616817 4.383743 3.783345 3.034643 11 12 13 14 15 11 C 0.000000 12 H 1.073764 0.000000 13 H 1.070799 1.810340 0.000000 14 C 1.375959 2.124275 2.124135 0.000000 15 H 2.124297 2.441666 3.041260 1.073756 0.000000 16 H 2.124171 3.041297 2.445876 1.070790 1.810359 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294519 -0.695979 -0.290652 2 1 0 -1.830389 -1.204363 -1.070958 3 6 0 -1.293043 0.698375 -0.290595 4 1 0 -1.827826 1.207991 -1.070840 5 6 0 -0.429397 -1.412171 0.493984 6 1 0 -0.359417 -2.478166 0.380633 7 6 0 -0.426299 1.412632 0.494112 8 1 0 -0.354171 2.478512 0.380974 9 1 0 -0.122609 1.043684 1.452365 10 1 0 -0.124769 -1.043967 1.452213 11 6 0 1.530123 0.686720 -0.230332 12 1 0 2.038661 1.219163 0.551245 13 1 0 1.424998 1.221744 -1.151911 14 6 0 1.529113 -0.689239 -0.230362 15 1 0 2.036757 -1.222502 0.551225 16 1 0 1.422902 -1.224131 -1.151883 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4456484 3.6242667 2.3547231 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5575019666 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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\PHYSICAL COMP\Diels-Alder\ENVELOPE_ATTEMPTS\flat.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=4724156. 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) = -231.603208572 A.U. after 1 cycles NFock= 1 Conv=0.75D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4699981. 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= 2.90D+01 3.38D+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= 2.86D+00 4.57D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-03 3.07D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.70D-04 5.86D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.99D-05 2.14D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.48D-06 5.84D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.97D-08 4.06D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.63D-09 1.30D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.80D-10 2.46D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.09D-12 4.11D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 4.49D-14 4.63D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 32 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= 1.60D+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=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-02 9.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-05 1.19D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 7.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-10 4.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-12 2.51D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 298 with 51 vectors. Isotropic polarizability for W= 0.000000 61.68 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 -- -11.17188 -11.17141 -11.16238 -11.16214 -11.15594 Alpha occ. eigenvalues -- -11.15554 -1.09753 -1.01489 -0.97890 -0.84877 Alpha occ. eigenvalues -- -0.79318 -0.71237 -0.67579 -0.63967 -0.59517 Alpha occ. eigenvalues -- -0.56718 -0.56496 -0.51451 -0.50041 -0.48109 Alpha occ. eigenvalues -- -0.47759 -0.30292 -0.30086 Alpha virt. eigenvalues -- 0.14243 0.17293 0.26626 0.28093 0.31645 Alpha virt. eigenvalues -- 0.32853 0.33398 0.33555 0.35654 0.39611 Alpha virt. eigenvalues -- 0.39623 0.43800 0.44671 0.49570 0.53391 Alpha virt. eigenvalues -- 0.60228 0.66364 0.83950 0.88183 0.92840 Alpha virt. eigenvalues -- 0.97469 1.00370 1.00716 1.02725 1.06614 Alpha virt. eigenvalues -- 1.08579 1.08638 1.10664 1.12710 1.18705 Alpha virt. eigenvalues -- 1.20799 1.30187 1.31988 1.32444 1.33317 Alpha virt. eigenvalues -- 1.37294 1.38082 1.39954 1.42613 1.44081 Alpha virt. eigenvalues -- 1.47232 1.52603 1.57267 1.63114 1.67555 Alpha virt. eigenvalues -- 1.78629 1.88044 1.92910 2.21318 2.29893 Alpha virt. eigenvalues -- 2.77306 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237732 0.406085 0.426857 -0.038917 0.464729 -0.046105 2 H 0.406085 0.451172 -0.038920 -0.001635 -0.038991 -0.002546 3 C 0.426857 -0.038920 5.237798 0.406089 -0.101952 0.003348 4 H -0.038917 -0.001635 0.406089 0.451170 0.002420 -0.000044 5 C 0.464729 -0.038991 -0.101952 0.002420 5.307879 0.391036 6 H -0.046105 -0.002546 0.003348 -0.000044 0.391036 0.470328 7 C -0.101957 0.002420 0.464706 -0.038991 -0.029709 0.000195 8 H 0.003349 -0.000044 -0.046096 -0.002546 0.000195 -0.000001 9 H 0.000362 0.000042 -0.053644 0.001903 -0.000047 -0.000035 10 H -0.053651 0.001903 0.000362 0.000042 0.400307 -0.024171 11 C -0.023491 -0.000030 -0.028738 0.000680 -0.016140 0.000407 12 H 0.000116 0.000001 0.000492 -0.000007 0.001090 -0.000009 13 H 0.000718 0.000006 -0.003438 0.000067 0.000842 -0.000011 14 C -0.028665 0.000679 -0.023520 -0.000030 0.057385 -0.005135 15 H 0.000490 -0.000006 0.000116 0.000001 -0.010764 -0.000034 16 H -0.003430 0.000067 0.000718 0.000006 -0.010057 -0.000222 7 8 9 10 11 12 1 C -0.101957 0.003349 0.000362 -0.053651 -0.023491 0.000116 2 H 0.002420 -0.000044 0.000042 0.001903 -0.000030 0.000001 3 C 0.464706 -0.046096 -0.053644 0.000362 -0.028738 0.000492 4 H -0.038991 -0.002546 0.001903 0.000042 0.000680 -0.000007 5 C -0.029709 0.000195 -0.000047 0.400307 -0.016140 0.001090 6 H 0.000195 -0.000001 -0.000035 -0.024171 0.000407 -0.000009 7 C 5.308131 0.391021 0.400310 -0.000049 0.057320 -0.010797 8 H 0.391021 0.470331 -0.024173 -0.000035 -0.005153 -0.000035 9 H 0.400310 -0.024173 0.464891 0.004266 -0.018181 -0.001612 10 H -0.000049 -0.000035 0.004266 0.464877 -0.004673 0.000160 11 C 0.057320 -0.005153 -0.018181 -0.004673 5.343697 0.392389 12 H -0.010797 -0.000035 -0.001612 0.000160 0.392389 0.478599 13 H -0.010083 -0.000223 0.000591 0.000012 0.396619 -0.024578 14 C -0.016184 0.000409 -0.004681 -0.018138 0.439303 -0.049491 15 H 0.001091 -0.000009 0.000160 -0.001607 -0.049500 -0.002415 16 H 0.000842 -0.000011 0.000012 0.000590 -0.046147 0.002164 13 14 15 16 1 C 0.000718 -0.028665 0.000490 -0.003430 2 H 0.000006 0.000679 -0.000006 0.000067 3 C -0.003438 -0.023520 0.000116 0.000718 4 H 0.000067 -0.000030 0.000001 0.000006 5 C 0.000842 0.057385 -0.010764 -0.010057 6 H -0.000011 -0.005135 -0.000034 -0.000222 7 C -0.010083 -0.016184 0.001091 0.000842 8 H -0.000223 0.000409 -0.000009 -0.000011 9 H 0.000591 -0.004681 0.000160 0.000012 10 H 0.000012 -0.018138 -0.001607 0.000590 11 C 0.396619 0.439303 -0.049500 -0.046147 12 H -0.024578 -0.049491 -0.002415 0.002164 13 H 0.461754 -0.046143 0.002164 -0.002518 14 C -0.046143 5.343450 0.392397 0.396616 15 H 0.002164 0.392397 0.478597 -0.024576 16 H -0.002518 0.396616 -0.024576 0.461740 Mulliken charges: 1 1 C -0.244223 2 H 0.219796 3 C -0.244179 4 H 0.219791 5 C -0.418223 6 H 0.212997 7 C -0.418267 8 H 0.213019 9 H 0.229837 10 H 0.229806 11 C -0.438361 12 H 0.213933 13 H 0.224223 14 C -0.438253 15 H 0.213896 16 H 0.224208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024427 3 C -0.024388 5 C 0.024580 7 C 0.024589 11 C -0.000205 14 C -0.000149 APT charges: 1 1 C -0.109002 2 H 0.029479 3 C -0.109333 4 H 0.029496 5 C 0.065733 6 H 0.016348 7 C 0.065937 8 H 0.016385 9 H 0.012513 10 H 0.012552 11 C -0.047967 12 H 0.023886 13 H 0.009052 14 C -0.048001 15 H 0.023847 16 H 0.009076 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.079523 3 C -0.079837 5 C 0.094633 7 C 0.094835 11 C -0.015029 14 C -0.015078 Electronic spatial extent (au): = 597.2134 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5727 Y= 0.0000 Z= 0.0643 Tot= 0.5763 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4367 YY= -35.8802 ZZ= -37.4485 XY= 0.0068 XZ= 3.1301 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8483 YY= 2.7083 ZZ= 1.1400 XY= 0.0068 XZ= 3.1301 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6007 YYY= -0.0040 ZZZ= 0.4228 XYY= 1.5832 XXY= 0.0013 XXZ= -2.4925 XZZ= 1.1422 YZZ= -0.0008 YYZ= -1.1560 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1320 YYYY= -301.8533 ZZZZ= -99.5540 XXXY= 0.0319 XXXZ= 20.6128 YYYX= 0.0314 YYYZ= -0.0141 ZZZX= 4.3635 ZZZY= -0.0049 XXYY= -119.1803 XXZZ= -80.1979 YYZZ= -69.6664 XXYZ= -0.0075 YYXZ= 5.4934 ZZXY= 0.0012 N-N= 2.275575019666D+02 E-N=-9.934152090465D+02 KE= 2.311839120189D+02 Exact polarizability: 65.882 0.009 73.833 7.834 -0.009 45.334 Approx polarizability: 63.479 0.007 72.910 9.103 -0.010 42.213 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 --- -818.9909 -3.2047 -0.0008 -0.0007 -0.0005 3.5093 Low frequencies --- 4.5803 166.5762 284.3672 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8780292 2.3434526 1.2180170 Diagonal vibrational hyperpolarizability: 62.7069878 0.0123720 4.2518505 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 -- -818.9909 166.5762 284.3672 Red. masses -- 7.0048 2.0103 4.4052 Frc consts -- 2.7683 0.0329 0.2099 IR Inten -- 9.2877 0.6930 1.1426 Raman Activ -- 185.6463 0.1515 5.9190 Depolar (P) -- 0.4426 0.7500 0.7500 Depolar (U) -- 0.6136 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 -0.04 0.01 -0.02 0.05 0.12 0.05 -0.06 2 1 -0.12 0.00 0.09 0.00 -0.09 0.10 0.23 0.02 -0.11 3 6 -0.02 -0.10 -0.04 -0.01 -0.02 -0.05 -0.12 0.05 0.06 4 1 -0.12 0.00 0.09 0.00 -0.09 -0.10 -0.23 0.02 0.11 5 6 0.33 0.09 -0.08 0.05 0.04 0.06 0.24 0.15 -0.09 6 1 0.11 0.06 -0.02 0.05 0.03 0.14 0.35 0.16 -0.11 7 6 0.33 -0.09 -0.08 -0.05 0.04 -0.06 -0.24 0.15 0.09 8 1 0.11 -0.06 -0.02 -0.05 0.03 -0.14 -0.35 0.16 0.11 9 1 -0.24 0.08 0.18 -0.10 0.12 -0.02 -0.06 0.12 0.02 10 1 -0.24 -0.08 0.18 0.10 0.12 0.02 0.06 0.12 -0.02 11 6 -0.32 0.14 0.11 0.07 -0.02 0.17 0.06 -0.19 -0.07 12 1 0.20 -0.04 -0.09 0.04 -0.27 0.36 0.03 -0.13 -0.11 13 1 0.20 -0.02 -0.05 0.21 0.23 0.30 -0.04 -0.26 -0.09 14 6 -0.32 -0.14 0.11 -0.07 -0.02 -0.17 -0.06 -0.19 0.07 15 1 0.20 0.04 -0.09 -0.04 -0.27 -0.36 -0.03 -0.13 0.11 16 1 0.20 0.02 -0.05 -0.21 0.23 -0.30 0.04 -0.26 0.09 4 5 6 A A A Frequencies -- 324.4862 427.0083 476.4982 Red. masses -- 2.7555 2.5593 2.6374 Frc consts -- 0.1709 0.2749 0.3528 IR Inten -- 0.5631 0.2508 2.9902 Raman Activ -- 10.2360 8.2681 7.0892 Depolar (P) -- 0.6209 0.7172 0.7500 Depolar (U) -- 0.7661 0.8353 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.09 -0.10 0.00 -0.06 -0.05 0.05 0.07 2 1 0.37 -0.03 -0.22 -0.16 -0.12 0.07 -0.21 0.02 0.21 3 6 0.16 0.00 -0.09 -0.10 0.00 -0.06 0.05 0.05 -0.07 4 1 0.37 0.03 -0.22 -0.16 0.12 0.07 0.21 0.02 -0.21 5 6 -0.04 0.04 0.16 0.01 0.22 0.03 0.04 0.03 -0.03 6 1 -0.03 0.03 0.28 0.04 0.20 0.33 -0.14 0.01 0.05 7 6 -0.04 -0.04 0.16 0.01 -0.22 0.03 -0.04 0.03 0.03 8 1 -0.03 -0.03 0.28 0.04 -0.20 0.33 0.14 0.01 -0.05 9 1 -0.13 -0.14 0.15 0.00 -0.47 -0.06 -0.30 0.06 0.13 10 1 -0.14 0.14 0.15 0.00 0.47 -0.06 0.30 0.05 -0.13 11 6 -0.11 0.00 -0.07 0.08 0.00 -0.01 -0.22 -0.08 0.06 12 1 0.00 0.00 -0.15 0.05 0.01 0.01 -0.29 -0.01 0.05 13 1 -0.27 0.00 -0.05 0.09 0.01 -0.01 -0.33 -0.07 0.09 14 6 -0.11 0.00 -0.07 0.08 0.00 -0.01 0.22 -0.08 -0.06 15 1 0.00 0.00 -0.15 0.05 -0.01 0.01 0.29 -0.01 -0.05 16 1 -0.27 0.00 -0.05 0.09 -0.01 -0.01 0.33 -0.07 -0.09 7 8 9 A A A Frequencies -- 567.5006 668.8673 730.7775 Red. masses -- 2.6456 2.0081 1.1032 Frc consts -- 0.5020 0.5293 0.3471 IR Inten -- 0.5561 0.2307 4.0950 Raman Activ -- 6.5062 1.1980 15.1439 Depolar (P) -- 0.7500 0.7500 0.5987 Depolar (U) -- 0.8571 0.8571 0.7490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.14 0.11 0.11 0.10 0.02 0.00 0.02 2 1 -0.37 -0.05 0.34 0.24 0.02 0.07 0.04 0.00 0.01 3 6 0.13 0.00 -0.14 -0.11 0.11 -0.10 0.02 0.00 0.02 4 1 0.37 -0.05 -0.34 -0.24 0.02 -0.07 0.04 0.00 0.01 5 6 0.09 -0.02 -0.09 0.02 -0.07 0.07 0.00 0.00 0.01 6 1 -0.01 -0.03 -0.15 -0.11 -0.04 -0.33 0.00 0.00 0.06 7 6 -0.09 -0.02 0.09 -0.02 -0.07 -0.07 0.00 0.00 0.01 8 1 0.01 -0.03 0.15 0.11 -0.04 0.33 0.00 0.00 0.06 9 1 -0.28 -0.14 0.10 -0.06 -0.47 -0.22 0.05 -0.05 -0.02 10 1 0.28 -0.14 -0.10 0.06 -0.47 0.22 0.05 0.05 -0.02 11 6 0.12 0.04 -0.06 0.00 0.00 0.00 -0.03 -0.01 -0.05 12 1 0.14 0.05 -0.08 -0.03 -0.01 0.03 -0.45 -0.09 0.27 13 1 0.09 0.00 -0.08 0.03 0.00 0.00 0.43 0.09 -0.05 14 6 -0.12 0.04 0.06 0.00 0.00 0.00 -0.03 0.01 -0.05 15 1 -0.14 0.05 0.08 0.03 -0.01 -0.03 -0.45 0.09 0.27 16 1 -0.09 0.00 0.08 -0.03 0.00 0.00 0.43 -0.09 -0.05 10 11 12 A A A Frequencies -- 789.6508 867.7740 896.4424 Red. masses -- 1.2069 1.2979 1.4424 Frc consts -- 0.4434 0.5758 0.6829 IR Inten -- 45.8128 0.7239 1.1319 Raman Activ -- 9.6613 107.5295 4.5503 Depolar (P) -- 0.6660 0.2148 0.7498 Depolar (U) -- 0.7995 0.3537 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.04 -0.04 0.04 -0.01 -0.11 -0.03 0.05 2 1 0.37 0.04 -0.28 0.04 0.04 -0.07 0.09 0.01 -0.12 3 6 -0.06 0.01 0.04 -0.04 -0.04 -0.01 0.11 -0.03 -0.05 4 1 0.37 -0.04 -0.28 0.04 -0.04 -0.07 -0.09 0.01 0.12 5 6 0.01 0.05 0.00 -0.02 -0.02 0.05 -0.02 0.04 0.02 6 1 0.36 0.11 -0.29 -0.24 -0.04 0.04 0.44 0.11 -0.32 7 6 0.01 -0.05 0.00 -0.02 0.02 0.05 0.02 0.04 -0.02 8 1 0.36 -0.11 -0.29 -0.24 0.04 0.04 -0.44 0.11 0.32 9 1 -0.14 0.09 0.11 -0.32 0.17 0.21 0.29 -0.13 -0.18 10 1 -0.14 -0.09 0.11 -0.32 -0.17 0.21 -0.29 -0.13 0.18 11 6 0.01 -0.01 -0.01 0.05 0.06 -0.04 -0.04 -0.02 0.01 12 1 -0.06 0.01 0.02 0.27 -0.09 -0.07 -0.11 -0.02 0.06 13 1 -0.02 0.00 0.00 0.38 0.06 -0.09 0.00 0.02 0.03 14 6 0.01 0.01 -0.01 0.05 -0.06 -0.04 0.04 -0.02 -0.01 15 1 -0.06 -0.01 0.02 0.27 0.09 -0.07 0.11 -0.02 -0.05 16 1 -0.02 0.00 0.00 0.38 -0.06 -0.09 -0.01 0.02 -0.03 13 14 15 A A A Frequencies -- 966.6139 1045.3085 1090.2668 Red. masses -- 1.0262 1.7371 1.2145 Frc consts -- 0.5649 1.1183 0.8506 IR Inten -- 0.4582 16.9012 18.7694 Raman Activ -- 7.3757 11.2705 6.5137 Depolar (P) -- 0.6253 0.0496 0.1016 Depolar (U) -- 0.7695 0.0945 0.1844 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.07 0.10 0.01 0.02 -0.03 -0.06 2 1 -0.02 -0.01 0.01 -0.07 0.01 0.18 -0.35 -0.14 0.26 3 6 0.00 0.01 0.00 0.07 -0.10 0.01 0.02 0.03 -0.06 4 1 -0.02 0.01 0.01 -0.07 -0.01 0.18 -0.35 0.14 0.26 5 6 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 -0.02 0.06 6 1 0.06 0.01 -0.02 -0.33 0.15 -0.42 0.39 0.03 -0.18 7 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 0.06 8 1 0.06 -0.01 -0.02 -0.33 -0.15 -0.42 0.39 -0.03 -0.18 9 1 0.04 -0.01 -0.02 0.10 0.27 0.10 -0.23 0.10 0.17 10 1 0.04 0.01 -0.02 0.10 -0.27 0.10 -0.23 -0.10 0.17 11 6 -0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.02 12 1 0.18 -0.43 0.15 -0.10 0.01 0.05 -0.07 0.03 0.02 13 1 -0.09 0.42 0.25 -0.10 0.04 0.04 0.00 0.00 -0.01 14 6 -0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.02 15 1 0.18 0.43 0.15 -0.10 -0.01 0.05 -0.08 -0.03 0.02 16 1 -0.10 -0.42 0.25 -0.10 -0.04 0.04 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 1097.9006 1115.8721 1145.9188 Red. masses -- 1.1647 1.1516 1.2008 Frc consts -- 0.8271 0.8449 0.9290 IR Inten -- 16.0009 0.6412 12.5528 Raman Activ -- 1.8801 0.4156 0.8673 Depolar (P) -- 0.7499 0.7497 0.7500 Depolar (U) -- 0.8571 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.03 0.00 0.04 -0.06 0.00 0.06 2 1 -0.03 0.04 -0.02 0.20 0.02 -0.14 0.43 0.09 -0.34 3 6 0.02 0.00 0.00 0.03 0.00 -0.04 0.06 0.00 -0.06 4 1 0.03 0.04 0.02 -0.20 0.02 0.14 -0.43 0.09 0.34 5 6 0.05 0.00 -0.02 0.01 0.00 0.00 0.01 -0.02 -0.02 6 1 -0.27 -0.04 0.16 -0.09 -0.02 0.08 -0.12 -0.04 0.14 7 6 -0.05 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.02 0.02 8 1 0.27 -0.04 -0.16 0.09 -0.02 -0.08 0.12 -0.04 -0.14 9 1 0.30 -0.07 -0.13 0.06 0.00 -0.02 -0.20 0.09 0.13 10 1 -0.30 -0.07 0.13 -0.06 0.00 0.02 0.20 0.09 -0.13 11 6 0.05 -0.01 -0.04 0.04 0.00 0.05 -0.02 0.01 -0.02 12 1 -0.44 0.08 0.21 0.28 0.07 -0.15 -0.08 -0.02 0.04 13 1 -0.12 0.11 0.06 -0.54 0.00 0.12 0.25 -0.01 -0.07 14 6 -0.05 -0.01 0.04 -0.04 0.00 -0.05 0.02 0.01 0.02 15 1 0.44 0.08 -0.21 -0.28 0.07 0.15 0.08 -0.02 -0.04 16 1 0.12 0.11 -0.06 0.54 0.00 -0.12 -0.25 -0.01 0.07 19 20 21 A A A Frequencies -- 1176.2498 1176.6658 1213.3886 Red. masses -- 1.2868 1.2039 1.4729 Frc consts -- 1.0490 0.9821 1.2776 IR Inten -- 10.9136 48.8276 1.0145 Raman Activ -- 0.8585 1.1968 12.9029 Depolar (P) -- 0.6850 0.5614 0.1320 Depolar (U) -- 0.8131 0.7191 0.2332 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.01 0.02 0.02 0.07 0.08 0.05 2 1 0.04 -0.03 -0.02 -0.04 0.14 -0.03 -0.17 0.46 -0.02 3 6 -0.01 0.02 0.00 0.00 -0.01 0.03 0.07 -0.08 0.05 4 1 0.00 0.09 0.04 -0.06 -0.12 0.00 -0.17 -0.46 -0.02 5 6 -0.08 -0.02 0.05 0.02 -0.01 -0.02 -0.07 0.01 -0.04 6 1 0.31 0.04 -0.17 -0.01 -0.03 0.12 0.28 0.04 0.01 7 6 0.03 -0.02 -0.02 0.07 0.00 -0.05 -0.07 -0.01 -0.04 8 1 -0.19 0.00 0.01 -0.23 0.05 0.20 0.28 -0.04 0.01 9 1 -0.16 0.09 0.09 -0.55 0.01 0.16 -0.17 -0.26 -0.11 10 1 0.54 0.07 -0.19 -0.23 0.06 0.03 -0.17 0.26 -0.11 11 6 0.05 -0.02 -0.02 0.07 0.00 -0.03 -0.02 -0.01 0.01 12 1 -0.16 0.05 0.07 -0.38 0.14 0.16 0.14 -0.06 -0.06 13 1 -0.10 0.00 0.02 -0.39 0.16 0.12 0.13 -0.06 -0.05 14 6 -0.09 -0.01 0.04 0.01 -0.02 -0.01 -0.02 0.01 0.01 15 1 0.41 0.14 -0.17 -0.12 -0.05 0.05 0.14 0.06 -0.06 16 1 0.37 0.13 -0.11 -0.18 -0.10 0.06 0.12 0.06 -0.04 22 23 24 A A A Frequencies -- 1230.9020 1349.6893 1387.0292 Red. masses -- 1.5184 1.8537 1.5036 Frc consts -- 1.3554 1.9895 1.7044 IR Inten -- 0.4082 0.6847 0.0016 Raman Activ -- 5.5500 41.3252 1.6482 Depolar (P) -- 0.7500 0.1508 0.7500 Depolar (U) -- 0.8571 0.2620 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 0.03 -0.02 0.05 -0.03 -0.04 -0.01 -0.06 2 1 -0.15 0.34 -0.03 -0.06 0.20 -0.11 -0.15 0.24 -0.16 3 6 -0.01 0.08 -0.03 -0.02 -0.05 -0.03 0.04 -0.01 0.06 4 1 0.15 0.34 0.03 -0.06 -0.20 -0.11 0.15 0.24 0.16 5 6 0.04 -0.12 0.01 -0.02 -0.02 0.05 0.05 0.01 0.06 6 1 0.39 -0.13 0.31 0.15 0.00 -0.03 -0.06 0.00 0.02 7 6 -0.04 -0.12 -0.01 -0.02 0.02 0.05 -0.05 0.01 -0.06 8 1 -0.39 -0.12 -0.31 0.15 0.00 -0.03 0.06 0.00 -0.02 9 1 0.21 0.18 0.01 0.32 0.01 -0.07 -0.17 -0.21 -0.11 10 1 -0.21 0.18 -0.01 0.32 -0.01 -0.07 0.17 -0.21 0.11 11 6 -0.01 0.00 0.01 0.02 0.18 0.00 0.03 0.00 0.10 12 1 0.04 -0.01 -0.02 -0.11 0.35 -0.02 -0.08 0.34 -0.07 13 1 0.02 -0.01 0.00 -0.05 0.36 0.09 0.10 -0.36 -0.12 14 6 0.01 0.00 -0.01 0.02 -0.18 0.00 -0.03 0.00 -0.10 15 1 -0.04 -0.01 0.02 -0.11 -0.35 -0.02 0.08 0.34 0.07 16 1 -0.02 -0.01 0.00 -0.05 -0.36 0.09 -0.10 -0.36 0.12 25 26 27 A A A Frequencies -- 1401.3537 1438.5796 1597.4585 Red. masses -- 1.4777 1.5599 1.2301 Frc consts -- 1.7097 1.9020 1.8494 IR Inten -- 0.0236 0.4891 2.9589 Raman Activ -- 4.8286 5.4885 5.3708 Depolar (P) -- 0.7500 0.3044 0.7500 Depolar (U) -- 0.8571 0.4667 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.07 -0.06 0.04 -0.07 0.05 -0.06 0.06 2 1 0.16 -0.27 0.17 -0.21 0.44 -0.23 -0.13 0.37 -0.10 3 6 -0.04 0.01 -0.07 -0.06 -0.04 -0.07 -0.05 -0.06 -0.06 4 1 -0.16 -0.27 -0.17 -0.21 -0.44 -0.23 0.13 0.37 0.10 5 6 -0.05 -0.01 -0.07 0.06 -0.01 0.07 0.01 0.00 0.02 6 1 0.06 0.00 -0.01 -0.02 -0.03 0.08 -0.20 0.04 -0.38 7 6 0.05 -0.01 0.07 0.06 0.01 0.07 -0.01 0.00 -0.02 8 1 -0.06 0.00 0.01 -0.02 0.03 0.08 0.20 0.04 0.38 9 1 0.21 0.21 0.11 0.22 0.21 0.11 0.10 0.34 0.09 10 1 -0.21 0.21 -0.11 0.22 -0.21 0.11 -0.10 0.34 -0.09 11 6 0.03 0.00 0.08 0.01 -0.09 -0.01 0.00 0.00 0.00 12 1 -0.17 0.33 -0.03 -0.07 -0.15 0.08 -0.01 0.00 0.01 13 1 0.08 -0.30 -0.10 -0.09 -0.16 -0.02 -0.01 -0.01 0.00 14 6 -0.03 0.00 -0.08 0.01 0.09 -0.01 0.00 0.00 0.00 15 1 0.17 0.33 0.03 -0.07 0.15 0.08 0.01 0.00 -0.01 16 1 -0.08 -0.30 0.10 -0.09 0.16 -0.02 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1633.1374 1634.2367 1690.4132 Red. masses -- 1.1065 1.8250 1.2486 Frc consts -- 1.7388 2.8717 2.1020 IR Inten -- 2.7737 7.5408 3.6974 Raman Activ -- 4.4748 11.7617 12.2405 Depolar (P) -- 0.7500 0.4582 0.5188 Depolar (U) -- 0.8571 0.6285 0.6832 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.18 -0.02 0.01 -0.01 0.01 2 1 -0.01 0.01 0.00 0.20 -0.31 0.16 -0.01 0.02 0.01 3 6 0.00 0.00 0.00 -0.03 -0.18 -0.01 0.01 0.01 0.01 4 1 0.01 0.01 0.00 0.20 0.31 0.16 -0.01 -0.02 0.01 5 6 0.00 0.00 0.00 -0.03 -0.04 -0.02 -0.02 0.04 -0.04 6 1 -0.01 0.00 0.00 0.26 -0.06 0.33 0.13 0.00 0.31 7 6 0.00 0.00 0.00 -0.03 0.04 -0.02 -0.02 -0.04 -0.04 8 1 0.01 0.00 0.00 0.26 0.06 0.33 0.13 0.00 0.31 9 1 0.00 0.00 0.00 0.07 0.16 0.00 0.04 0.34 0.09 10 1 0.00 0.00 0.00 0.07 -0.16 0.00 0.04 -0.34 0.09 11 6 -0.01 -0.07 0.00 0.02 0.01 -0.01 -0.02 -0.08 0.01 12 1 0.01 0.38 -0.31 -0.05 -0.15 0.14 0.02 0.25 -0.25 13 1 0.19 0.40 0.24 -0.13 -0.15 -0.07 0.17 0.26 0.18 14 6 0.01 -0.07 0.00 0.02 -0.01 -0.01 -0.02 0.08 0.01 15 1 -0.01 0.38 0.31 -0.05 0.15 0.14 0.02 -0.25 -0.25 16 1 -0.19 0.40 -0.24 -0.13 0.15 -0.07 0.17 -0.26 0.18 31 32 33 A A A Frequencies -- 1724.7582 1736.2315 3315.6646 Red. masses -- 1.8401 2.0121 1.0595 Frc consts -- 3.2251 3.5737 6.8629 IR Inten -- 2.7526 2.7255 1.8980 Raman Activ -- 16.6232 9.2086 7.4229 Depolar (P) -- 0.7301 0.7500 0.7500 Depolar (U) -- 0.8440 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.11 0.03 -0.09 0.09 -0.09 0.01 0.01 0.02 2 1 -0.07 0.12 -0.04 0.10 -0.36 0.06 -0.15 -0.14 -0.21 3 6 0.04 0.11 0.03 0.09 0.09 0.09 -0.01 0.01 -0.02 4 1 -0.08 -0.12 -0.04 -0.10 -0.36 -0.05 0.15 -0.14 0.21 5 6 -0.05 0.07 -0.05 0.08 -0.09 0.09 0.01 -0.02 0.01 6 1 0.10 0.05 0.26 -0.16 -0.07 -0.34 -0.02 0.30 0.04 7 6 -0.05 -0.07 -0.06 -0.08 -0.08 -0.09 -0.01 -0.02 -0.01 8 1 0.10 -0.05 0.26 0.16 -0.07 0.34 0.02 0.30 -0.04 9 1 0.07 0.39 0.09 0.07 0.39 0.05 0.05 -0.07 0.16 10 1 0.07 -0.38 0.09 -0.07 0.39 -0.05 -0.05 -0.07 -0.16 11 6 0.00 0.12 0.00 0.00 0.00 0.00 0.01 0.03 0.01 12 1 0.04 -0.22 0.21 0.02 0.00 -0.01 -0.21 -0.22 -0.34 13 1 -0.11 -0.23 -0.19 0.01 0.00 0.00 0.04 -0.14 0.25 14 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 15 1 0.04 0.22 0.21 -0.02 0.00 0.01 0.21 -0.22 0.34 16 1 -0.11 0.23 -0.19 -0.01 0.00 0.00 -0.04 -0.14 -0.25 34 35 36 A A A Frequencies -- 3319.2680 3323.5670 3331.7272 Red. masses -- 1.0706 1.0626 1.0704 Frc consts -- 6.9497 6.9157 7.0009 IR Inten -- 0.8362 11.1093 32.1043 Raman Activ -- 73.5580 77.0725 8.0181 Depolar (P) -- 0.7500 0.5741 0.7497 Depolar (U) -- 0.8571 0.7294 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 0.01 0.01 0.01 -0.02 -0.01 -0.02 2 1 0.26 0.24 0.37 -0.13 -0.12 -0.19 0.18 0.17 0.26 3 6 0.02 -0.02 0.03 0.01 -0.01 0.01 0.02 -0.01 0.02 4 1 -0.26 0.24 -0.37 -0.13 0.12 -0.19 -0.18 0.17 -0.26 5 6 0.00 0.02 0.00 0.01 -0.04 0.02 0.01 -0.03 0.02 6 1 0.01 -0.21 -0.03 -0.04 0.54 0.07 -0.03 0.46 0.06 7 6 0.00 0.02 0.00 0.01 0.04 0.02 -0.01 -0.03 -0.02 8 1 -0.01 -0.21 0.03 -0.04 -0.54 0.07 0.03 0.45 -0.06 9 1 -0.02 0.02 -0.04 -0.10 0.13 -0.29 0.11 -0.13 0.31 10 1 0.02 0.02 0.04 -0.10 -0.13 -0.29 -0.11 -0.13 -0.31 11 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 -0.17 -0.18 -0.27 0.06 0.07 0.11 0.07 0.07 0.11 13 1 0.03 -0.11 0.20 -0.01 0.04 -0.08 -0.01 0.05 -0.10 14 6 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 15 1 0.16 -0.18 0.27 0.07 -0.07 0.11 -0.06 0.07 -0.10 16 1 -0.03 -0.11 -0.20 -0.01 -0.05 -0.08 0.01 0.05 0.09 37 38 39 A A A Frequencies -- 3334.8184 3348.0970 3395.5595 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9807 7.1996 7.5509 IR Inten -- 12.9397 14.2429 0.4561 Raman Activ -- 127.8424 227.5283 57.8113 Depolar (P) -- 0.0863 0.1186 0.7500 Depolar (U) -- 0.1589 0.2121 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 0.00 0.00 0.00 2 1 0.06 0.06 0.09 0.32 0.30 0.46 0.02 0.02 0.02 3 6 -0.01 0.00 -0.01 -0.03 0.03 -0.04 0.00 0.00 0.00 4 1 0.06 -0.06 0.09 0.32 -0.30 0.46 -0.02 0.02 -0.02 5 6 0.00 0.01 0.00 0.01 -0.01 0.02 0.00 -0.02 -0.02 6 1 0.01 -0.13 -0.02 -0.01 0.19 0.02 -0.01 0.14 0.01 7 6 0.00 -0.01 0.00 0.01 0.01 0.02 0.00 -0.02 0.02 8 1 0.01 0.13 -0.01 -0.01 -0.19 0.02 0.01 0.14 -0.01 9 1 0.01 -0.02 0.04 -0.07 0.09 -0.21 -0.06 0.07 -0.17 10 1 0.01 0.02 0.04 -0.07 -0.09 -0.21 0.06 0.06 0.16 11 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.06 12 1 0.26 0.27 0.41 -0.02 -0.02 -0.04 0.16 0.17 0.25 13 1 -0.05 0.19 -0.34 0.00 -0.02 0.04 0.06 -0.29 0.49 14 6 -0.02 0.05 -0.01 0.00 0.00 0.00 0.02 0.01 0.06 15 1 0.26 -0.27 0.41 -0.02 0.03 -0.04 -0.16 0.17 -0.25 16 1 -0.05 -0.19 -0.34 0.00 0.02 0.04 -0.06 -0.29 -0.49 40 41 42 A A A Frequencies -- 3408.3162 3408.9709 3425.5324 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6124 7.6130 7.7085 IR Inten -- 12.8516 4.8200 20.2419 Raman Activ -- 14.5115 80.6510 37.8007 Depolar (P) -- 0.7491 0.7159 0.6935 Depolar (U) -- 0.8565 0.8344 0.8190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 2 1 -0.04 -0.03 -0.05 -0.06 -0.05 -0.08 -0.01 -0.01 -0.01 3 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 4 1 0.04 -0.04 0.06 -0.05 0.04 -0.07 -0.01 0.01 -0.01 5 6 0.01 0.04 0.04 0.01 0.05 0.05 0.00 0.01 0.01 6 1 0.03 -0.33 -0.03 0.03 -0.39 -0.04 0.01 -0.08 -0.01 7 6 -0.01 0.05 -0.05 0.01 -0.04 0.04 0.00 -0.01 0.01 8 1 -0.03 -0.38 0.03 0.03 0.35 -0.03 0.01 0.08 -0.01 9 1 0.18 -0.21 0.52 -0.16 0.18 -0.47 -0.04 0.05 -0.12 10 1 -0.16 -0.18 -0.46 -0.18 -0.21 -0.53 -0.04 -0.05 -0.12 11 6 -0.01 0.00 -0.02 0.00 0.00 -0.02 0.02 -0.01 0.06 12 1 0.06 0.07 0.10 0.04 0.04 0.06 -0.18 -0.20 -0.28 13 1 0.02 -0.09 0.15 0.02 -0.08 0.13 -0.06 0.29 -0.48 14 6 0.01 0.00 0.02 0.00 0.00 -0.01 0.02 0.01 0.06 15 1 -0.07 0.07 -0.11 0.03 -0.03 0.04 -0.18 0.20 -0.28 16 1 -0.02 -0.10 -0.17 0.02 0.07 0.11 -0.06 -0.29 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 405.95680 497.96037 766.43458 X 0.99975 0.00024 0.02223 Y -0.00024 1.00000 -0.00003 Z -0.02223 0.00002 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21336 0.17394 0.11301 Rotational constants (GHZ): 4.44565 3.62427 2.35472 1 imaginary frequencies ignored. Zero-point vibrational energy 398735.9 (Joules/Mol) 95.30018 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.67 409.14 466.86 614.37 685.57 (Kelvin) 816.51 962.35 1051.42 1136.13 1248.53 1289.78 1390.74 1503.96 1568.65 1579.63 1605.49 1648.72 1692.36 1692.96 1745.79 1770.99 1941.90 1995.62 2016.23 2069.79 2298.38 2349.72 2351.30 2432.12 2481.54 2498.05 4770.50 4775.68 4781.87 4793.61 4798.05 4817.16 4885.45 4903.80 4904.74 4928.57 Zero-point correction= 0.151871 (Hartree/Particle) Thermal correction to Energy= 0.157558 Thermal correction to Enthalpy= 0.158503 Thermal correction to Gibbs Free Energy= 0.122931 Sum of electronic and zero-point Energies= -231.451338 Sum of electronic and thermal Energies= -231.445650 Sum of electronic and thermal Enthalpies= -231.444706 Sum of electronic and thermal Free Energies= -231.480278 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.869 21.702 74.868 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.092 15.741 9.197 Vibration 1 0.624 1.884 2.474 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.626 1.287 Vibration 4 0.789 1.411 0.868 Vibration 5 0.833 1.302 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.285758D-56 -56.544001 -130.197375 Total V=0 0.204847D+14 13.311430 30.650701 Vib (Bot) 0.693873D-69 -69.158720 -159.243838 Vib (Bot) 1 0.121115D+01 0.083198 0.191572 Vib (Bot) 2 0.674537D+00 -0.170994 -0.393729 Vib (Bot) 3 0.577762D+00 -0.238251 -0.548593 Vib (Bot) 4 0.408996D+00 -0.388281 -0.894050 Vib (Bot) 5 0.352043D+00 -0.453404 -1.044001 Vib (Bot) 6 0.271868D+00 -0.565642 -1.302439 Vib (V=0) 0.497407D+01 0.696712 1.604238 Vib (V=0) 1 0.181030D+01 0.257751 0.593493 Vib (V=0) 2 0.133964D+01 0.126989 0.292403 Vib (V=0) 3 0.126407D+01 0.101773 0.234340 Vib (V=0) 4 0.114597D+01 0.059173 0.136252 Vib (V=0) 5 0.111150D+01 0.045910 0.105712 Vib (V=0) 6 0.106913D+01 0.029032 0.066848 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140903D+06 5.148921 11.855829 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004206 -0.000001341 -0.000028087 2 1 0.000006715 0.000000141 0.000005249 3 6 -0.000005116 -0.000019070 0.000000559 4 1 0.000006657 -0.000000175 0.000004655 5 6 -0.000090606 0.000002120 -0.000014170 6 1 0.000002863 0.000002683 0.000000673 7 6 -0.000039543 0.000008304 -0.000022009 8 1 0.000006321 -0.000001406 0.000000667 9 1 0.000003887 -0.000001230 0.000001565 10 1 -0.000000753 -0.000001676 0.000005759 11 6 0.000043420 -0.000023558 0.000020850 12 1 -0.000013449 0.000005203 -0.000002011 13 1 0.000003582 -0.000001247 -0.000001880 14 6 0.000074907 0.000029259 0.000028117 15 1 0.000001329 0.000001675 0.000006792 16 1 -0.000004420 0.000000318 -0.000006730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090606 RMS 0.000021632 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075107 RMS 0.000010269 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 --- -0.06658 0.00228 0.01387 0.01447 0.01851 Eigenvalues --- 0.02132 0.02456 0.02791 0.03325 0.03370 Eigenvalues --- 0.03742 0.03897 0.04176 0.05031 0.05624 Eigenvalues --- 0.06093 0.06470 0.06494 0.06717 0.06921 Eigenvalues --- 0.07306 0.08157 0.09002 0.09993 0.13490 Eigenvalues --- 0.14696 0.15123 0.20502 0.35490 0.39308 Eigenvalues --- 0.39320 0.39535 0.39620 0.39644 0.39726 Eigenvalues --- 0.40462 0.40572 0.40575 0.40733 0.49693 Eigenvalues --- 0.51432 0.55908 Eigenvectors required to have negative eigenvalues: R9 R12 R6 D12 D40 1 -0.57102 -0.51106 -0.22616 -0.18476 0.17546 D42 D9 D6 D15 R15 1 -0.17508 0.17443 0.15929 -0.15186 0.15090 Angle between quadratic step and forces= 91.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020712 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03046 0.00000 0.00000 0.00000 0.00000 2.03045 R2 2.63495 0.00002 0.00000 0.00018 0.00018 2.63512 R3 2.58901 0.00003 0.00000 -0.00006 -0.00006 2.58895 R4 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R5 2.58911 0.00000 0.00000 -0.00017 -0.00017 2.58895 R6 5.33627 -0.00001 0.00000 0.00064 0.00064 5.33691 R7 2.03011 0.00000 0.00000 0.00001 0.00001 2.03011 R8 2.02349 0.00001 0.00000 0.00001 0.00001 2.02349 R9 4.17585 -0.00008 0.00000 -0.00039 -0.00039 4.17547 R10 2.03012 0.00000 0.00000 0.00000 0.00000 2.03011 R11 2.02351 0.00000 0.00000 -0.00001 -0.00001 2.02349 R12 4.17427 -0.00003 0.00000 0.00120 0.00120 4.17547 R13 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R14 2.02352 0.00000 0.00000 -0.00001 -0.00001 2.02351 R15 2.60018 0.00002 0.00000 -0.00015 -0.00015 2.60004 R16 2.02910 0.00001 0.00000 0.00001 0.00001 2.02912 R17 2.02350 0.00001 0.00000 0.00001 0.00001 2.02351 A1 2.06429 0.00000 0.00000 -0.00002 -0.00002 2.06427 A2 2.07545 0.00000 0.00000 0.00003 0.00003 2.07547 A3 2.12006 0.00000 0.00000 0.00002 0.00002 2.12008 A4 2.06433 0.00000 0.00000 -0.00006 -0.00006 2.06427 A5 2.12000 -0.00001 0.00000 0.00008 0.00008 2.12008 A6 2.07545 0.00001 0.00000 0.00002 0.00002 2.07547 A7 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A8 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A9 1.77308 0.00000 0.00000 0.00009 0.00009 1.77317 A10 2.00105 0.00000 0.00000 0.00002 0.00002 2.00107 A11 1.80525 0.00000 0.00000 -0.00007 -0.00007 1.80517 A12 1.49943 0.00000 0.00000 -0.00008 -0.00008 1.49935 A13 2.09369 0.00000 0.00000 0.00004 0.00004 2.09373 A14 2.10870 0.00000 0.00000 0.00008 0.00008 2.10877 A15 1.77332 0.00000 0.00000 -0.00016 -0.00016 1.77317 A16 2.00101 0.00000 0.00000 0.00006 0.00006 2.00107 A17 1.80498 0.00001 0.00000 0.00019 0.00019 1.80517 A18 1.49981 -0.00001 0.00000 -0.00045 -0.00045 1.49935 A19 1.58859 0.00001 0.00000 -0.00005 -0.00005 1.58854 A20 1.60191 0.00000 0.00000 -0.00037 -0.00037 1.60154 A21 1.90496 0.00000 0.00000 -0.00008 -0.00008 1.90489 A22 2.00997 0.00000 0.00000 0.00008 0.00008 2.01004 A23 2.09005 -0.00001 0.00000 0.00006 0.00006 2.09010 A24 2.09389 0.00000 0.00000 0.00009 0.00009 2.09397 A25 1.90477 0.00001 0.00000 0.00012 0.00012 1.90489 A26 1.58874 -0.00001 0.00000 -0.00020 -0.00020 1.58854 A27 1.60157 0.00000 0.00000 -0.00003 -0.00003 1.60154 A28 2.09009 0.00000 0.00000 0.00001 0.00001 2.09010 A29 2.09396 0.00000 0.00000 0.00001 0.00001 2.09397 A30 2.01002 0.00000 0.00000 0.00002 0.00002 2.01004 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.90829 0.00000 0.00000 -0.00019 -0.00019 -2.90849 D3 2.90835 0.00000 0.00000 0.00014 0.00014 2.90849 D4 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D5 -0.09270 0.00000 0.00000 0.00001 0.00001 -0.09269 D6 -2.79393 0.00000 0.00000 -0.00005 -0.00005 -2.79398 D7 1.88084 0.00001 0.00000 -0.00001 -0.00001 1.88083 D8 -2.99960 0.00000 0.00000 -0.00012 -0.00012 -2.99972 D9 0.58236 0.00000 0.00000 -0.00019 -0.00019 0.58217 D10 -1.02606 0.00000 0.00000 -0.00015 -0.00015 -1.02620 D11 2.99978 0.00000 0.00000 -0.00006 -0.00006 2.99972 D12 -0.58258 -0.00001 0.00000 0.00041 0.00041 -0.58217 D13 1.02641 -0.00001 0.00000 -0.00021 -0.00021 1.02620 D14 0.09293 0.00000 0.00000 -0.00025 -0.00025 0.09269 D15 2.79376 -0.00001 0.00000 0.00022 0.00022 2.79398 D16 -1.88044 -0.00001 0.00000 -0.00039 -0.00039 -1.88083 D17 0.88216 0.00000 0.00000 0.00015 0.00015 0.88231 D18 3.01345 0.00000 0.00000 0.00011 0.00011 3.01356 D19 -1.25880 0.00000 0.00000 0.00012 0.00012 -1.25868 D20 3.06329 0.00000 0.00000 0.00017 0.00017 3.06346 D21 -1.08860 0.00000 0.00000 0.00012 0.00012 -1.08848 D22 0.92233 0.00000 0.00000 0.00013 0.00013 0.92246 D23 -1.22351 0.00000 0.00000 0.00016 0.00016 -1.22335 D24 0.90778 0.00000 0.00000 0.00012 0.00012 0.90789 D25 2.91871 0.00000 0.00000 0.00013 0.00013 2.91884 D26 -3.01380 0.00000 0.00000 0.00024 0.00024 -3.01356 D27 1.25851 0.00000 0.00000 0.00017 0.00017 1.25868 D28 -0.88257 0.00000 0.00000 0.00026 0.00026 -0.88231 D29 1.08830 0.00000 0.00000 0.00018 0.00018 1.08848 D30 -0.92258 0.00000 0.00000 0.00012 0.00012 -0.92246 D31 -3.06366 0.00000 0.00000 0.00020 0.00020 -3.06346 D32 -0.90811 0.00000 0.00000 0.00022 0.00022 -0.90789 D33 -2.91899 0.00000 0.00000 0.00015 0.00015 -2.91884 D34 1.22311 0.00000 0.00000 0.00024 0.00024 1.22335 D35 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D36 -1.79263 0.00000 0.00000 -0.00003 -0.00003 -1.79266 D37 1.81101 0.00000 0.00000 -0.00015 -0.00015 1.81086 D38 1.79295 0.00000 0.00000 -0.00029 -0.00029 1.79266 D39 0.00012 0.00001 0.00000 -0.00012 -0.00012 0.00000 D40 -2.67943 0.00001 0.00000 -0.00023 -0.00023 -2.67966 D41 -1.81114 0.00000 0.00000 0.00028 0.00028 -1.81086 D42 2.67922 0.00000 0.00000 0.00045 0.00045 2.67966 D43 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000774 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy= 2.950270D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,5) 1.37 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0745 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3701 -DE/DX = 0.0 ! ! R6 R(3,11) 2.8238 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0743 -DE/DX = 0.0 ! ! R8 R(5,10) 1.0708 -DE/DX = 0.0 ! ! R9 R(5,14) 2.2098 -DE/DX = -0.0001 ! ! R10 R(7,8) 1.0743 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0708 -DE/DX = 0.0 ! ! R12 R(7,11) 2.2089 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0738 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R15 R(11,14) 1.376 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0738 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2751 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.9143 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.4705 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2772 -DE/DX = 0.0 ! ! A5 A(1,3,7) 121.4672 -DE/DX = 0.0 ! ! A6 A(4,3,7) 118.9148 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.9618 -DE/DX = 0.0 ! ! A8 A(1,5,10) 120.8236 -DE/DX = 0.0 ! ! A9 A(1,5,14) 101.59 -DE/DX = 0.0 ! ! A10 A(6,5,10) 114.6517 -DE/DX = 0.0 ! ! A11 A(6,5,14) 103.4329 -DE/DX = 0.0 ! ! A12 A(10,5,14) 85.9112 -DE/DX = 0.0 ! ! A13 A(3,7,8) 119.9598 -DE/DX = 0.0 ! ! A14 A(3,7,9) 120.8196 -DE/DX = 0.0 ! ! A15 A(3,7,11) 101.6039 -DE/DX = 0.0 ! ! A16 A(8,7,9) 114.6492 -DE/DX = 0.0 ! ! A17 A(8,7,11) 103.4178 -DE/DX = 0.0 ! ! A18 A(9,7,11) 85.9326 -DE/DX = 0.0 ! ! A19 A(7,11,12) 91.0195 -DE/DX = 0.0 ! ! A20 A(7,11,13) 91.7827 -DE/DX = 0.0 ! ! A21 A(7,11,14) 109.1464 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.1626 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.7509 -DE/DX = 0.0 ! ! A24 A(13,11,14) 119.9708 -DE/DX = 0.0 ! ! A25 A(5,14,11) 109.1351 -DE/DX = 0.0 ! ! A26 A(5,14,15) 91.0281 -DE/DX = 0.0 ! ! A27 A(5,14,16) 91.763 -DE/DX = 0.0 ! ! A28 A(11,14,15) 119.7536 -DE/DX = 0.0 ! ! A29 A(11,14,16) 119.975 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.1659 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0002 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -166.6328 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 166.6361 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 0.0031 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -5.3115 -DE/DX = 0.0 ! ! D6 D(2,1,5,10) -160.0801 -DE/DX = 0.0 ! ! D7 D(2,1,5,14) 107.7643 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -171.8645 -DE/DX = 0.0 ! ! D9 D(3,1,5,10) 33.3669 -DE/DX = 0.0 ! ! D10 D(3,1,5,14) -58.7886 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 171.8749 -DE/DX = 0.0 ! ! D12 D(1,3,7,9) -33.3794 -DE/DX = 0.0 ! ! D13 D(1,3,7,11) 58.809 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) 5.3248 -DE/DX = 0.0 ! ! D15 D(4,3,7,9) 160.0704 -DE/DX = 0.0 ! ! D16 D(4,3,7,11) -107.7411 -DE/DX = 0.0 ! ! D17 D(1,5,14,11) 50.5441 -DE/DX = 0.0 ! ! D18 D(1,5,14,15) 172.658 -DE/DX = 0.0 ! ! D19 D(1,5,14,16) -72.124 -DE/DX = 0.0 ! ! D20 D(6,5,14,11) 175.5136 -DE/DX = 0.0 ! ! D21 D(6,5,14,15) -62.3725 -DE/DX = 0.0 ! ! D22 D(6,5,14,16) 52.8455 -DE/DX = 0.0 ! ! D23 D(10,5,14,11) -70.1022 -DE/DX = 0.0 ! ! D24 D(10,5,14,15) 52.0118 -DE/DX = 0.0 ! ! D25 D(10,5,14,16) 167.2297 -DE/DX = 0.0 ! ! D26 D(3,7,11,12) -172.6779 -DE/DX = 0.0 ! ! D27 D(3,7,11,13) 72.1072 -DE/DX = 0.0 ! ! D28 D(3,7,11,14) -50.5677 -DE/DX = 0.0 ! ! D29 D(8,7,11,12) 62.3552 -DE/DX = 0.0 ! ! D30 D(8,7,11,13) -52.8598 -DE/DX = 0.0 ! ! D31 D(8,7,11,14) -175.5347 -DE/DX = 0.0 ! ! D32 D(9,7,11,12) -52.031 -DE/DX = 0.0 ! ! D33 D(9,7,11,13) -167.2459 -DE/DX = 0.0 ! ! D34 D(9,7,11,14) 70.0791 -DE/DX = 0.0 ! ! D35 D(7,11,14,5) 0.0114 -DE/DX = 0.0 ! ! D36 D(7,11,14,15) -102.7101 -DE/DX = 0.0 ! ! D37 D(7,11,14,16) 103.763 -DE/DX = 0.0 ! ! D38 D(12,11,14,5) 102.7284 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 0.0069 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -153.5201 -DE/DX = 0.0 ! ! D41 D(13,11,14,5) -103.7705 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 153.5079 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -0.019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RHF|3-21G|C6H10|OTR12|06-Nov-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,1.324081676,0.6369032674,-0.289196713|H,1.8837 221769,1.1182686303,-1.069952674|C,1.2613157556,-0.756028333,-0.283986 2475|H,1.7751216718,-1.2916238829,-1.0609189548|C,0.4893268781,1.39340 88687,0.4904849407|H,0.4665546322,2.4610094731,0.3730059194|C,0.362061 6886,-1.4285079033,0.5010525161|H,0.2434325003,-2.4906115979,0.3916661 267|H,0.0724975515,-1.0429197497,1.4571247357|H,0.1664220908,1.0426031 883,1.4492564848|C,-1.5587504357,-0.6200839023,-0.2312636096|H,-2.0921 46488,-1.1266804101,0.5509236981|H,-1.4749505572,-1.1627205559,-1.1505 755848|C,-1.4972580411,0.7544904422,-0.2363803687|H,-1.9829161985,1.31 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BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 06 12:49:19 2014.