Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5604. 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 23-Oct-2013 ****************************************** %chk=H:\3RD YEAR COMPUTATIONAL\ALLYL FRAGMENT\test.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=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=1/1,2,3; 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; ------------- lolololollame ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.03905 0.54886 0.46567 H -0.03908 1.62446 0.46567 C -1.26671 -0.09996 0.46567 H -1.32749 -1.17217 0.46567 C 1.18864 -0.09998 0.46567 H 2.11027 0.44793 0.46567 H 1.24959 -1.17253 0.46567 H -2.18871 0.44803 0.46567 C 0.19938 -1.07751 -1.66615 H 0.30732 -2.14708 -1.70185 C -1.08683 -0.55443 -1.67935 H -1.25491 0.50573 -1.64548 C 1.35535 -0.3102 -1.60989 H 2.32704 -0.76337 -1.60201 H 1.30832 0.76241 -1.57257 H -1.94888 -1.19105 -1.72361 Add virtual bond connecting atoms C11 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H4 Dist= 4.24D+00. Add virtual bond connecting atoms H12 and C3 Dist= 4.15D+00. Add virtual bond connecting atoms C13 and C5 Dist= 3.95D+00. Add virtual bond connecting atoms C13 and H7 Dist= 4.25D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3886 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0739 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.0726 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.2 calculate D2E/DX2 analytically ! ! R7 R(3,12) 2.1964 calculate D2E/DX2 analytically ! ! R8 R(4,11) 2.2451 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.0722 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(5,13) 2.0928 calculate D2E/DX2 analytically ! ! R12 R(7,13) 2.2501 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3886 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.3886 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0739 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.0726 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0722 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8552 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 117.8583 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 124.2865 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.1012 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 121.418 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 91.3887 calculate D2E/DX2 analytically ! ! A7 A(1,3,12) 82.322 calculate D2E/DX2 analytically ! ! A8 A(4,3,8) 117.4808 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 105.9997 calculate D2E/DX2 analytically ! ! A10 A(8,3,11) 100.1271 calculate D2E/DX2 analytically ! ! A11 A(8,3,12) 82.1673 calculate D2E/DX2 analytically ! ! A12 A(1,5,6) 121.4115 calculate D2E/DX2 analytically ! ! A13 A(1,5,7) 121.1098 calculate D2E/DX2 analytically ! ! A14 A(1,5,13) 96.7401 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 117.4787 calculate D2E/DX2 analytically ! ! A16 A(6,5,13) 89.0176 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 117.8552 calculate D2E/DX2 analytically ! ! A18 A(10,9,13) 117.8583 calculate D2E/DX2 analytically ! ! A19 A(11,9,13) 124.2865 calculate D2E/DX2 analytically ! ! A20 A(3,11,9) 98.2964 calculate D2E/DX2 analytically ! ! A21 A(3,11,16) 95.5744 calculate D2E/DX2 analytically ! ! A22 A(4,11,9) 89.2302 calculate D2E/DX2 analytically ! ! A23 A(4,11,12) 102.986 calculate D2E/DX2 analytically ! ! A24 A(4,11,16) 77.8753 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 121.1012 calculate D2E/DX2 analytically ! ! A26 A(9,11,16) 121.418 calculate D2E/DX2 analytically ! ! A27 A(12,11,16) 117.4808 calculate D2E/DX2 analytically ! ! A28 A(5,13,9) 91.683 calculate D2E/DX2 analytically ! ! A29 A(5,13,14) 96.1629 calculate D2E/DX2 analytically ! ! A30 A(5,13,15) 82.0545 calculate D2E/DX2 analytically ! ! A31 A(7,13,9) 77.6706 calculate D2E/DX2 analytically ! ! A32 A(7,13,14) 82.7516 calculate D2E/DX2 analytically ! ! A33 A(7,13,15) 110.3985 calculate D2E/DX2 analytically ! ! A34 A(9,13,14) 121.4115 calculate D2E/DX2 analytically ! ! A35 A(9,13,15) 121.1098 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 117.4787 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 102.7625 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) 75.9075 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,8) 180.0 calculate D2E/DX2 analytically ! ! D7 D(5,1,3,11) -77.2375 calculate D2E/DX2 analytically ! ! D8 D(5,1,3,12) -104.0925 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,6) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,13) -92.9774 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D13 D(3,1,5,7) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,1,5,13) 87.0226 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,9) 49.1977 calculate D2E/DX2 analytically ! ! D16 D(1,3,11,16) 172.1217 calculate D2E/DX2 analytically ! ! D17 D(8,3,11,9) 171.4748 calculate D2E/DX2 analytically ! ! D18 D(8,3,11,16) -65.6012 calculate D2E/DX2 analytically ! ! D19 D(1,5,13,9) -61.0 calculate D2E/DX2 analytically ! ! D20 D(1,5,13,14) 177.1559 calculate D2E/DX2 analytically ! ! D21 D(1,5,13,15) 60.1856 calculate D2E/DX2 analytically ! ! D22 D(6,5,13,9) 177.4758 calculate D2E/DX2 analytically ! ! D23 D(6,5,13,14) 55.6317 calculate D2E/DX2 analytically ! ! D24 D(6,5,13,15) -61.3386 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,3) 101.777 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,4) 75.2646 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) -180.0 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,16) 0.0 calculate D2E/DX2 analytically ! ! D29 D(13,9,11,3) -78.223 calculate D2E/DX2 analytically ! ! D30 D(13,9,11,4) -104.7354 calculate D2E/DX2 analytically ! ! D31 D(13,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D32 D(13,9,11,16) 180.0 calculate D2E/DX2 analytically ! ! D33 D(10,9,13,5) -98.2671 calculate D2E/DX2 analytically ! ! D34 D(10,9,13,7) -73.4528 calculate D2E/DX2 analytically ! ! D35 D(10,9,13,14) 0.0 calculate D2E/DX2 analytically ! ! D36 D(10,9,13,15) 180.0 calculate D2E/DX2 analytically ! ! D37 D(11,9,13,5) 81.7329 calculate D2E/DX2 analytically ! ! D38 D(11,9,13,7) 106.5472 calculate D2E/DX2 analytically ! ! D39 D(11,9,13,14) 180.0 calculate D2E/DX2 analytically ! ! D40 D(11,9,13,15) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039052 0.548863 0.465672 2 1 0 -0.039079 1.624457 0.465672 3 6 0 -1.266711 -0.099960 0.465672 4 1 0 -1.327494 -1.172174 0.465672 5 6 0 1.188635 -0.099981 0.465672 6 1 0 2.110265 0.447931 0.465672 7 1 0 1.249595 -1.172533 0.465672 8 1 0 -2.188710 0.448035 0.465672 9 6 0 0.199379 -1.077512 -1.666153 10 1 0 0.307320 -2.147080 -1.701851 11 6 0 -1.086828 -0.554429 -1.679345 12 1 0 -1.254914 0.505730 -1.645480 13 6 0 1.355354 -0.310199 -1.609893 14 1 0 2.327043 -0.763374 -1.602009 15 1 0 1.308324 0.762406 -1.572573 16 1 0 -1.948876 -1.191055 -1.723612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075594 0.000000 3 C 1.388567 2.116765 0.000000 4 H 2.149895 3.079148 1.073935 0.000000 5 C 1.388601 2.116829 2.455346 2.735051 0.000000 6 H 2.151686 2.450284 3.421134 3.800385 1.072198 7 H 2.150306 3.079583 2.735363 2.577089 1.074284 8 H 2.152021 2.450486 1.072557 1.834875 3.421517 9 C 2.691956 3.449953 2.765811 2.623925 2.545363 10 H 3.476527 4.363788 3.371415 2.884652 3.108937 11 C 2.629865 3.232093 2.200000 2.245134 3.159961 12 H 2.436625 2.680814 2.196351 2.697700 3.285541 13 C 2.643923 3.161535 3.350731 3.499807 2.092835 14 H 3.405242 3.946590 4.198868 4.218775 2.451809 15 H 2.452644 2.590959 3.395427 3.852866 2.216411 16 H 3.386400 4.045664 2.539449 2.275837 3.978365 6 7 8 9 10 6 H 0.000000 7 H 1.834846 0.000000 8 H 4.298975 3.801076 0.000000 9 C 3.243939 2.378374 3.546116 0.000000 10 H 3.831821 2.556517 4.202731 1.075594 0.000000 11 C 3.978345 3.231412 2.611547 1.388567 2.116765 12 H 3.973000 3.680501 2.309170 2.149895 3.079148 13 C 2.335085 2.250062 4.176515 1.388601 2.116829 14 H 2.406150 2.367195 5.112224 2.151686 2.450284 15 H 2.212791 2.811028 4.059866 2.150306 3.079583 16 H 4.894473 3.876019 2.745378 2.152021 2.450486 11 12 13 14 15 11 C 0.000000 12 H 1.073935 0.000000 13 C 2.455346 2.735051 0.000000 14 H 3.421134 3.800385 1.072198 0.000000 15 H 2.735363 2.577089 1.074284 1.834846 0.000000 16 H 1.072557 1.834875 3.421517 4.298975 3.801076 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871107 -0.974639 -0.290195 2 1 0 1.118730 -1.362691 -1.262307 3 6 0 1.686348 0.016743 0.239580 4 1 0 1.487283 0.441087 1.205832 5 6 0 -0.242878 -1.497847 0.352847 6 1 0 -0.840894 -2.264045 -0.099841 7 1 0 -0.537677 -1.148479 1.325021 8 1 0 2.536931 0.387771 -0.298217 9 6 0 -0.914612 0.956304 0.283642 10 1 0 -1.266134 1.300586 1.240096 11 6 0 0.208829 1.570213 -0.254052 12 1 0 0.604390 1.267708 -1.205555 13 6 0 -1.613951 -0.072965 -0.332592 14 1 0 -2.477223 -0.514370 0.125155 15 1 0 -1.308657 -0.457050 -1.288291 16 1 0 0.714193 2.362629 0.262728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5634409 4.0313523 2.4734738 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0021981137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.90D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724601. 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) = -231.568497760 A.U. after 14 cycles NFock= 14 Conv=0.18D-08 -V/T= 2.0014 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=4700915. 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= 6.12D-02 9.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-03 1.99D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-05 1.30D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-07 8.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-09 8.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-12 4.70D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17663 -11.17155 -11.17110 -11.16233 -11.15617 Alpha occ. eigenvalues -- -11.15556 -1.10383 -1.02782 -0.96043 -0.86969 Alpha occ. eigenvalues -- -0.76911 -0.75238 -0.65946 -0.63966 -0.61821 Alpha occ. eigenvalues -- -0.58213 -0.54214 -0.51983 -0.50885 -0.50081 Alpha occ. eigenvalues -- -0.47078 -0.29950 -0.28072 Alpha virt. eigenvalues -- 0.14322 0.17849 0.27053 0.28086 0.28930 Alpha virt. eigenvalues -- 0.29317 0.32808 0.35627 0.36571 0.37079 Alpha virt. eigenvalues -- 0.38859 0.39515 0.42012 0.52915 0.55331 Alpha virt. eigenvalues -- 0.58083 0.60110 0.88081 0.89896 0.92951 Alpha virt. eigenvalues -- 0.93665 0.97741 1.01049 1.01786 1.05967 Alpha virt. eigenvalues -- 1.06260 1.08125 1.14006 1.17426 1.19209 Alpha virt. eigenvalues -- 1.22930 1.28900 1.31422 1.31503 1.34320 Alpha virt. eigenvalues -- 1.36711 1.37060 1.41497 1.42141 1.43503 Alpha virt. eigenvalues -- 1.49009 1.55858 1.63415 1.64841 1.72130 Alpha virt. eigenvalues -- 1.76015 1.86341 2.09545 2.21437 2.26243 Alpha virt. eigenvalues -- 2.71844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.344083 0.404674 0.469185 -0.049837 0.426787 -0.046337 2 H 0.404674 0.452984 -0.037850 0.001788 -0.039765 -0.001168 3 C 0.469185 -0.037850 5.351759 0.401630 -0.093501 0.002346 4 H -0.049837 0.001788 0.401630 0.447646 0.001844 -0.000005 5 C 0.426787 -0.039765 -0.093501 0.001844 5.423868 0.391840 6 H -0.046337 -0.001168 0.002346 -0.000005 0.391840 0.454750 7 H -0.048744 0.001814 0.001732 0.001286 0.401901 -0.019141 8 H -0.047236 -0.001267 0.392235 -0.020533 0.002325 -0.000044 9 C -0.068093 0.000517 -0.037100 -0.005606 -0.072060 0.001570 10 H 0.000423 0.000002 0.000372 0.000362 0.000114 -0.000020 11 C -0.055941 0.000526 0.017803 -0.016497 -0.019476 0.000217 12 H -0.011290 0.000442 -0.021359 0.001175 0.000655 -0.000010 13 C -0.055126 0.000080 -0.010745 0.000325 0.060906 -0.011904 14 H 0.001480 -0.000011 0.000050 -0.000001 -0.007571 -0.000877 15 H -0.008829 0.000951 0.000467 0.000024 -0.026195 -0.001616 16 H 0.001139 -0.000013 -0.004100 -0.001392 0.000164 0.000000 7 8 9 10 11 12 1 C -0.048744 -0.047236 -0.068093 0.000423 -0.055941 -0.011290 2 H 0.001814 -0.001267 0.000517 0.000002 0.000526 0.000442 3 C 0.001732 0.392235 -0.037100 0.000372 0.017803 -0.021359 4 H 0.001286 -0.020533 -0.005606 0.000362 -0.016497 0.001175 5 C 0.401901 0.002325 -0.072060 0.000114 -0.019476 0.000655 6 H -0.019141 -0.000044 0.001570 -0.000020 0.000217 -0.000010 7 H 0.453707 0.000005 -0.010734 0.000784 0.000833 0.000044 8 H 0.000005 0.458007 0.000934 -0.000007 -0.003452 -0.001024 9 C -0.010734 0.000934 5.340436 0.405151 0.473212 -0.050964 10 H 0.000784 -0.000007 0.405151 0.452687 -0.036927 0.001800 11 C 0.000833 -0.003452 0.473212 -0.036927 5.372570 0.406693 12 H 0.000044 -0.001024 -0.050964 0.001800 0.406693 0.457040 13 C -0.025148 0.000035 0.421026 -0.040403 -0.093746 0.001929 14 H -0.000681 0.000000 -0.046361 -0.001200 0.002327 -0.000001 15 H 0.002101 0.000000 -0.048296 0.001794 0.001887 0.001269 16 H -0.000004 -0.000165 -0.047013 -0.001359 0.393427 -0.020845 13 14 15 16 1 C -0.055126 0.001480 -0.008829 0.001139 2 H 0.000080 -0.000011 0.000951 -0.000013 3 C -0.010745 0.000050 0.000467 -0.004100 4 H 0.000325 -0.000001 0.000024 -0.001392 5 C 0.060906 -0.007571 -0.026195 0.000164 6 H -0.011904 -0.000877 -0.001616 0.000000 7 H -0.025148 -0.000681 0.002101 -0.000004 8 H 0.000035 0.000000 0.000000 -0.000165 9 C 0.421026 -0.046361 -0.048296 -0.047013 10 H -0.040403 -0.001200 0.001794 -0.001359 11 C -0.093746 0.002327 0.001887 0.393427 12 H 0.001929 -0.000001 0.001269 -0.020845 13 C 5.402263 0.391185 0.400790 0.002355 14 H 0.391185 0.452283 -0.019840 -0.000044 15 H 0.400790 -0.019840 0.453209 0.000000 16 H 0.002355 -0.000044 0.000000 0.460200 Mulliken charges: 1 1 C -0.256339 2 H 0.216296 3 C -0.432923 4 H 0.237792 5 C -0.451836 6 H 0.230401 7 H 0.240245 8 H 0.220188 9 C -0.256618 10 H 0.216429 11 C -0.443456 12 H 0.234446 13 C -0.443821 14 H 0.229263 15 H 0.242284 16 H 0.217650 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040043 3 C 0.025057 5 C 0.018810 9 C -0.040189 11 C 0.008640 13 C 0.027726 APT charges: 1 1 C -0.512137 2 H 0.480823 3 C -0.843606 4 H 0.331394 5 C -0.812939 6 H 0.499659 7 H 0.320521 8 H 0.541135 9 C -0.520357 10 H 0.488195 11 C -0.850149 12 H 0.317104 13 C -0.807104 14 H 0.531722 15 H 0.315480 16 H 0.520259 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031314 3 C 0.028924 5 C 0.007241 9 C -0.032163 11 C -0.012786 13 C 0.040098 Electronic spatial extent (au): = 567.8295 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1272 Y= -0.1727 Z= 0.0262 Tot= 0.2161 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1039 YY= -41.6907 ZZ= -37.6617 XY= 5.3676 XZ= -2.5705 YZ= 3.2442 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3815 YY= -2.2052 ZZ= 1.8237 XY= 5.3676 XZ= -2.5705 YZ= 3.2442 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3751 YYY= -0.1756 ZZZ= 0.1714 XYY= -0.3458 XXY= -0.0793 XXZ= 0.0427 XZZ= 0.2570 YZZ= -0.1077 YYZ= 0.2421 XYZ= -0.1083 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -355.3417 YYYY= -342.1156 ZZZZ= -90.2818 XXXY= 22.1463 XXXZ= -14.7449 YYYX= 21.6888 YYYZ= 16.2109 ZZZX= -5.2872 ZZZY= 6.7820 XXYY= -118.6751 XXZZ= -75.3190 YYZZ= -71.1605 XXYZ= 4.4621 YYXZ= -2.9759 ZZXY= 2.4179 N-N= 2.320021981137D+02 E-N=-1.002187428434D+03 KE= 2.312433598277D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 75.804 5.097 68.123 -1.250 2.291 45.124 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 -0.017529084 -0.002402214 0.061298765 2 1 -0.000003584 0.000613728 -0.001423996 3 6 0.031768791 -0.000183488 -0.019945969 4 1 -0.001472224 0.004679128 0.023256610 5 6 -0.002578001 -0.005015613 -0.037931553 6 1 -0.000079557 -0.000223957 0.015803528 7 1 0.001549655 0.004816498 0.026823726 8 1 0.000427125 -0.000214372 0.002620116 9 6 -0.022809026 0.000911857 -0.059622294 10 1 0.000343036 -0.000502525 0.001381595 11 6 0.022185885 -0.000102752 0.016438444 12 1 -0.000755872 -0.005532207 -0.027494919 13 6 -0.014851305 0.005719094 0.042013782 14 1 0.000184591 0.000418285 -0.008743687 15 1 0.002929670 -0.003440316 -0.028309521 16 1 0.000689900 0.000458854 -0.006164626 ------------------------------------------------------------------- Cartesian Forces: Max 0.061298765 RMS 0.018875173 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026592810 RMS 0.007704451 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 --- -0.05726 0.00980 0.01138 0.01164 0.01384 Eigenvalues --- 0.02051 0.02238 0.02316 0.02514 0.02952 Eigenvalues --- 0.03194 0.03407 0.03483 0.04161 0.04969 Eigenvalues --- 0.06306 0.07099 0.07163 0.07562 0.08318 Eigenvalues --- 0.09763 0.10658 0.11131 0.12439 0.14825 Eigenvalues --- 0.15131 0.15332 0.16705 0.31835 0.33434 Eigenvalues --- 0.36557 0.37416 0.38676 0.39028 0.39669 Eigenvalues --- 0.40230 0.40300 0.40327 0.40495 0.42902 Eigenvalues --- 0.49379 0.53495 Eigenvectors required to have negative eigenvalues: R11 R6 A23 A9 D12 1 -0.49348 0.41688 -0.18518 -0.18226 0.17019 D10 D9 D13 D5 D1 1 -0.16696 0.16047 -0.15725 -0.15673 -0.14701 RFO step: Lambda0=1.387595215D-03 Lambda=-4.36466061D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.04379492 RMS(Int)= 0.00173674 Iteration 2 RMS(Cart)= 0.00126845 RMS(Int)= 0.00118177 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00118177 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00118177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03258 0.00061 0.00000 -0.00035 -0.00035 2.03223 R2 2.62401 -0.02285 0.00000 -0.01204 -0.01155 2.61247 R3 2.62408 -0.00705 0.00000 -0.01862 -0.01887 2.60521 R4 2.02944 -0.00537 0.00000 -0.01034 -0.00974 2.01971 R5 2.02684 -0.00048 0.00000 -0.00006 -0.00006 2.02678 R6 4.15740 0.00949 0.00000 -0.06200 -0.06130 4.09610 R7 4.15050 0.01685 0.00000 0.12332 0.12251 4.27301 R8 4.24269 0.01140 0.00000 0.09459 0.09423 4.33692 R9 2.02616 -0.00018 0.00000 0.00091 0.00091 2.02708 R10 2.03010 -0.01019 0.00000 -0.01009 -0.01047 2.01963 R11 3.95489 0.01727 0.00000 0.07490 0.07491 4.02980 R12 4.25200 0.01593 0.00000 0.12263 0.12270 4.37470 R13 2.03258 0.00049 0.00000 -0.00016 -0.00016 2.03242 R14 2.62401 -0.02659 0.00000 -0.01465 -0.01447 2.60954 R15 2.62408 -0.00185 0.00000 -0.01605 -0.01659 2.60748 R16 2.02944 -0.00683 0.00000 -0.01148 -0.01068 2.01877 R17 2.02684 -0.00057 0.00000 -0.00015 -0.00015 2.02669 R18 2.02616 -0.00007 0.00000 0.00056 0.00056 2.02672 R19 2.03010 -0.00455 0.00000 -0.00513 -0.00513 2.02498 A1 2.05696 0.00217 0.00000 0.00896 0.00853 2.06550 A2 2.05702 0.00218 0.00000 0.01119 0.01074 2.06775 A3 2.16921 -0.00434 0.00000 -0.02015 -0.02164 2.14757 A4 2.11361 0.00568 0.00000 0.00963 0.00523 2.11885 A5 2.11914 -0.00502 0.00000 -0.00970 -0.01204 2.10710 A6 1.59503 0.01131 0.00000 0.06328 0.06383 1.65886 A7 1.43679 0.00995 0.00000 0.04936 0.05000 1.48679 A8 2.05043 -0.00067 0.00000 0.00008 -0.00344 2.04698 A9 1.85004 -0.00096 0.00000 0.07480 0.07346 1.92350 A10 1.74755 -0.00190 0.00000 -0.00901 -0.00958 1.73796 A11 1.43409 0.00018 0.00000 0.00419 0.00475 1.43884 A12 2.11903 -0.00111 0.00000 -0.00094 -0.00215 2.11688 A13 2.11376 0.00235 0.00000 0.00320 0.00092 2.11468 A14 1.68843 -0.00176 0.00000 0.00291 0.00346 1.69189 A15 2.05039 -0.00124 0.00000 -0.00227 -0.00458 2.04581 A16 1.55365 0.01436 0.00000 0.06540 0.06490 1.61855 A17 2.05696 0.00303 0.00000 0.00927 0.00930 2.06626 A18 2.05702 0.00236 0.00000 0.00919 0.00914 2.06615 A19 2.16921 -0.00539 0.00000 -0.01846 -0.02022 2.14899 A20 1.71560 -0.00167 0.00000 0.00942 0.00911 1.72470 A21 1.66809 0.00440 0.00000 0.02513 0.02555 1.69364 A22 1.55736 -0.00208 0.00000 -0.00639 -0.00476 1.55260 A23 1.79744 0.00255 0.00000 0.08861 0.08781 1.88526 A24 1.35918 0.00579 0.00000 0.04112 0.04067 1.39985 A25 2.11361 0.00324 0.00000 0.00590 0.00225 2.11586 A26 2.11914 -0.00354 0.00000 -0.00759 -0.00963 2.10952 A27 2.05043 0.00031 0.00000 0.00170 -0.00164 2.04878 A28 1.60017 0.00754 0.00000 0.03876 0.03882 1.63899 A29 1.67836 0.00043 0.00000 0.01396 0.01360 1.69196 A30 1.43212 0.01180 0.00000 0.06235 0.06249 1.49462 A31 1.35561 0.00991 0.00000 0.04889 0.04836 1.40397 A32 1.44429 0.00139 0.00000 0.01682 0.01712 1.46141 A33 1.92682 0.00719 0.00000 0.04588 0.04617 1.97299 A34 2.11903 -0.00163 0.00000 -0.00086 -0.00224 2.11679 A35 2.11376 0.00244 0.00000 0.00181 -0.00215 2.11162 A36 2.05039 -0.00081 0.00000 -0.00095 -0.00328 2.04711 D1 3.14159 0.00633 0.00000 0.08670 0.08731 -3.05428 D2 0.00000 -0.00676 0.00000 -0.07047 -0.07023 -0.07023 D3 1.79354 -0.00268 0.00000 -0.04273 -0.04360 1.74995 D4 1.32484 0.00153 0.00000 -0.02981 -0.02937 1.29547 D5 0.00000 0.01434 0.00000 0.16202 0.16235 0.16235 D6 3.14159 0.00124 0.00000 0.00485 0.00481 -3.13678 D7 -1.34805 0.00532 0.00000 0.03259 0.03144 -1.31661 D8 -1.81676 0.00953 0.00000 0.04551 0.04567 -1.77109 D9 0.00000 0.01148 0.00000 0.06484 0.06493 0.06493 D10 3.14159 -0.00626 0.00000 -0.05385 -0.05390 3.08769 D11 -1.62276 -0.00424 0.00000 -0.01407 -0.01371 -1.63647 D12 3.14159 0.00347 0.00000 -0.01048 -0.01020 3.13139 D13 0.00000 -0.01426 0.00000 -0.12917 -0.12904 -0.12904 D14 1.51883 -0.01224 0.00000 -0.08939 -0.08884 1.42999 D15 0.85866 0.00631 0.00000 0.02598 0.02792 0.88658 D16 3.00409 0.00334 0.00000 0.02608 0.02643 3.03052 D17 2.99280 0.00346 0.00000 0.02910 0.02921 3.02201 D18 -1.14496 0.00049 0.00000 0.02920 0.02771 -1.11724 D19 -1.06465 -0.00047 0.00000 0.00886 0.00931 -1.05534 D20 3.09195 0.00003 0.00000 0.00268 0.00338 3.09533 D21 1.05044 0.00031 0.00000 0.00192 0.00291 1.05335 D22 3.09754 -0.00110 0.00000 0.00127 0.00140 3.09894 D23 0.97096 -0.00060 0.00000 -0.00491 -0.00454 0.96642 D24 -1.07056 -0.00032 0.00000 -0.00566 -0.00500 -1.07556 D25 1.77634 -0.00094 0.00000 -0.03348 -0.03378 1.74257 D26 1.31362 0.00198 0.00000 -0.02182 -0.02116 1.29245 D27 -3.14159 0.00416 0.00000 0.07934 0.08002 -3.06157 D28 0.00000 -0.00417 0.00000 -0.06781 -0.06769 -0.06769 D29 -1.36525 0.00599 0.00000 0.03195 0.03154 -1.33371 D30 -1.82798 0.00892 0.00000 0.04361 0.04415 -1.78382 D31 0.00000 0.01109 0.00000 0.14477 0.14534 0.14534 D32 3.14159 0.00276 0.00000 -0.00238 -0.00237 3.13922 D33 -1.71509 0.00528 0.00000 0.02253 0.02285 -1.69224 D34 -1.28199 0.00093 0.00000 0.00740 0.00805 -1.27394 D35 0.00000 0.01027 0.00000 0.06295 0.06286 0.06286 D36 3.14159 -0.01295 0.00000 -0.07374 -0.07346 3.06814 D37 1.42651 -0.00166 0.00000 -0.04290 -0.04247 1.38404 D38 1.85960 -0.00600 0.00000 -0.05803 -0.05726 1.80233 D39 3.14159 0.00334 0.00000 -0.00248 -0.00245 3.13914 D40 0.00000 -0.01988 0.00000 -0.13918 -0.13877 -0.13877 Item Value Threshold Converged? Maximum Force 0.026593 0.000450 NO RMS Force 0.007704 0.000300 NO Maximum Displacement 0.163763 0.001800 NO RMS Displacement 0.043797 0.001200 NO Predicted change in Energy=-2.369181D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029684 0.555557 0.513268 2 1 0 -0.045262 1.630851 0.515236 3 6 0 -1.234648 -0.118181 0.440274 4 1 0 -1.282459 -1.183327 0.514273 5 6 0 1.191470 -0.084053 0.496906 6 1 0 2.110057 0.467723 0.545782 7 1 0 1.258297 -1.149683 0.543588 8 1 0 -2.163672 0.417628 0.451640 9 6 0 0.181087 -1.084672 -1.700883 10 1 0 0.278652 -2.155500 -1.723937 11 6 0 -1.088288 -0.541359 -1.680535 12 1 0 -1.239502 0.514992 -1.730443 13 6 0 1.328717 -0.323144 -1.617677 14 1 0 2.300454 -0.776690 -1.634053 15 1 0 1.285103 0.746733 -1.659232 16 1 0 -1.956070 -1.167753 -1.749746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075408 0.000000 3 C 1.382457 2.116452 0.000000 4 H 2.143167 3.074127 1.068784 0.000000 5 C 1.378617 2.114412 2.427019 2.707219 0.000000 6 H 2.141790 2.449326 3.397273 3.773079 1.072682 7 H 2.137208 3.071064 2.699897 2.541148 1.068743 8 H 2.139329 2.442052 1.072524 1.828529 3.392744 9 C 2.763556 3.512333 2.742802 2.656806 2.617707 10 H 3.528454 4.410813 3.335349 2.896856 3.171163 11 C 2.671449 3.260032 2.167564 2.294997 3.185541 12 H 2.549421 2.777485 2.261182 2.815117 3.351054 13 C 2.675500 3.202379 3.293632 3.478990 2.132478 14 H 3.437356 3.989747 4.151315 4.197372 2.500115 15 H 2.546561 2.698120 3.391924 3.878355 2.312554 16 H 3.435403 4.075968 2.533424 2.362155 4.016075 6 7 8 9 10 6 H 0.000000 7 H 1.827977 0.000000 8 H 4.275059 3.764943 0.000000 9 C 3.343405 2.490434 3.519681 0.000000 10 H 3.922623 2.667029 4.161619 1.075511 0.000000 11 C 4.025437 3.289870 2.573379 1.380911 2.115623 12 H 4.050059 3.765814 2.371720 2.139595 3.071865 13 C 2.432389 2.314994 4.126451 1.379820 2.114582 14 H 2.517240 2.442814 5.070004 2.142671 2.448853 15 H 2.370756 2.906808 4.056864 2.138839 3.072472 16 H 4.947486 3.948654 2.720777 2.139329 2.443418 11 12 13 14 15 11 C 0.000000 12 H 1.068285 0.000000 13 C 2.427650 2.703874 0.000000 14 H 3.397222 3.769486 1.072495 0.000000 15 H 2.700485 2.536219 1.071571 1.830953 0.000000 16 H 1.072476 1.829063 3.394206 4.276017 3.765455 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 1.186757 -0.639318 -0.293568 2 1 0 1.554829 -0.894199 -1.271352 3 6 0 1.533887 0.588320 0.238968 4 1 0 1.261930 0.859669 1.236319 5 6 0 0.323282 -1.513153 0.332058 6 1 0 0.066057 -2.455389 -0.111421 7 1 0 -0.030124 -1.326758 1.323306 8 1 0 2.206350 1.241382 -0.282195 9 6 0 -1.208342 0.609306 0.290967 10 1 0 -1.634278 0.802948 1.259370 11 6 0 -0.348662 1.546318 -0.247432 12 1 0 0.043170 1.435607 -1.235078 13 6 0 -1.488266 -0.596014 -0.319567 14 1 0 -2.159540 -1.303599 0.126481 15 1 0 -1.141536 -0.805603 -1.311593 16 1 0 -0.158792 2.473189 0.257607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5607647 3.9818703 2.4551367 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5602566826 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3RD YEAR COMPUTATIONAL\ALLYL FRAGMENT\test.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984452 -0.004674 -0.001909 -0.175583 Ang= -20.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724617. 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) = -231.592215332 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0013 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 -0.009011478 -0.001781037 0.043113025 2 1 0.000105014 0.000262880 -0.001581407 3 6 0.015849592 -0.000677961 -0.020515443 4 1 -0.001433156 0.001103241 0.018215703 5 6 0.001242606 0.000174119 -0.030084162 6 1 -0.000169583 -0.000630039 0.009663086 7 1 0.001148941 0.000687487 0.019212059 8 1 -0.000618798 -0.001040255 0.002556339 9 6 -0.008634923 0.000205908 -0.043280194 10 1 0.000110594 -0.000232408 0.001865687 11 6 0.007995835 0.000839966 0.019880306 12 1 -0.000908675 -0.001149759 -0.020887831 13 6 -0.008017153 0.002853396 0.030987199 14 1 0.000277873 0.000648844 -0.005873220 15 1 0.002418179 -0.002328519 -0.018441902 16 1 -0.000354866 0.001064137 -0.004829245 ------------------------------------------------------------------- Cartesian Forces: Max 0.043280194 RMS 0.013405430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013359739 RMS 0.004517918 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 --- -0.05750 0.01076 0.01163 0.01227 0.01419 Eigenvalues --- 0.02057 0.02249 0.02318 0.02518 0.02952 Eigenvalues --- 0.03180 0.03382 0.03478 0.04169 0.04958 Eigenvalues --- 0.06296 0.07084 0.07156 0.07543 0.08255 Eigenvalues --- 0.09548 0.10632 0.11100 0.12376 0.14783 Eigenvalues --- 0.15089 0.15269 0.16665 0.31806 0.33367 Eigenvalues --- 0.36530 0.37365 0.38673 0.39028 0.39668 Eigenvalues --- 0.40229 0.40300 0.40326 0.40495 0.42881 Eigenvalues --- 0.49377 0.53546 Eigenvectors required to have negative eigenvalues: R11 R6 A23 A9 D12 1 -0.49662 0.41787 -0.18332 -0.17851 0.16786 D10 D5 D9 D13 D1 1 -0.16725 -0.15833 0.15698 -0.15637 -0.14922 RFO step: Lambda0=1.077124395D-04 Lambda=-2.75817855D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.737 Iteration 1 RMS(Cart)= 0.03848248 RMS(Int)= 0.00220781 Iteration 2 RMS(Cart)= 0.00150642 RMS(Int)= 0.00154163 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00154163 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00154163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03223 0.00026 0.00000 -0.00060 -0.00060 2.03163 R2 2.61247 -0.00806 0.00000 -0.00320 -0.00297 2.60950 R3 2.60521 -0.00153 0.00000 -0.00073 -0.00100 2.60421 R4 2.01971 -0.00185 0.00000 -0.00194 -0.00141 2.01830 R5 2.02678 0.00004 0.00000 0.00075 0.00075 2.02753 R6 4.09610 0.00312 0.00000 -0.07239 -0.07215 4.02396 R7 4.27301 0.01129 0.00000 0.12754 0.12692 4.39994 R8 4.33692 0.00810 0.00000 0.10332 0.10328 4.44020 R9 2.02708 -0.00003 0.00000 0.00077 0.00077 2.02785 R10 2.01963 -0.00389 0.00000 -0.00145 -0.00128 2.01835 R11 4.02980 0.00824 0.00000 -0.01715 -0.01717 4.01263 R12 4.37470 0.01082 0.00000 0.10804 0.10779 4.48250 R13 2.03242 0.00020 0.00000 -0.00069 -0.00069 2.03173 R14 2.60954 -0.00925 0.00000 -0.00288 -0.00262 2.60692 R15 2.60748 0.00030 0.00000 -0.00105 -0.00131 2.60617 R16 2.01877 -0.00244 0.00000 -0.00200 -0.00110 2.01767 R17 2.02669 -0.00002 0.00000 0.00077 0.00077 2.02745 R18 2.02672 0.00007 0.00000 0.00068 0.00068 2.02740 R19 2.02498 -0.00171 0.00000 -0.00048 -0.00048 2.02450 A1 2.06550 0.00094 0.00000 0.00694 0.00652 2.07201 A2 2.06775 0.00087 0.00000 0.00628 0.00583 2.07359 A3 2.14757 -0.00217 0.00000 -0.01861 -0.02088 2.12669 A4 2.11885 0.00184 0.00000 -0.00740 -0.01215 2.10670 A5 2.10710 -0.00236 0.00000 -0.00611 -0.00831 2.09879 A6 1.65886 0.00668 0.00000 0.05066 0.05105 1.70991 A7 1.48679 0.00582 0.00000 0.03722 0.03828 1.52507 A8 2.04698 -0.00083 0.00000 -0.00761 -0.01163 2.03536 A9 1.92350 0.00159 0.00000 0.08399 0.08296 2.00646 A10 1.73796 -0.00089 0.00000 -0.00291 -0.00359 1.73437 A11 1.43884 0.00045 0.00000 0.01363 0.01399 1.45282 A12 2.11688 -0.00060 0.00000 -0.00482 -0.00766 2.10922 A13 2.11468 0.00055 0.00000 -0.00937 -0.01403 2.10065 A14 1.69189 -0.00035 0.00000 0.01652 0.01687 1.70876 A15 2.04581 -0.00118 0.00000 -0.00278 -0.00778 2.03804 A16 1.61855 0.00839 0.00000 0.06439 0.06407 1.68262 A17 2.06626 0.00145 0.00000 0.00805 0.00776 2.07402 A18 2.06615 0.00109 0.00000 0.00698 0.00659 2.07274 A19 2.14899 -0.00283 0.00000 -0.01950 -0.02168 2.12732 A20 1.72470 -0.00038 0.00000 0.01227 0.01217 1.73687 A21 1.69364 0.00273 0.00000 0.02362 0.02369 1.71733 A22 1.55260 -0.00068 0.00000 -0.00147 0.00042 1.55303 A23 1.88526 0.00367 0.00000 0.09627 0.09552 1.98078 A24 1.39985 0.00357 0.00000 0.04042 0.03994 1.43978 A25 2.11586 0.00100 0.00000 -0.00716 -0.01154 2.10433 A26 2.10952 -0.00164 0.00000 -0.00578 -0.00793 2.10159 A27 2.04878 -0.00035 0.00000 -0.00658 -0.01078 2.03800 A28 1.63899 0.00456 0.00000 0.04395 0.04427 1.68327 A29 1.69196 0.00079 0.00000 0.02076 0.02019 1.71215 A30 1.49462 0.00735 0.00000 0.07516 0.07596 1.57058 A31 1.40397 0.00571 0.00000 0.04913 0.04914 1.45311 A32 1.46141 0.00129 0.00000 0.02328 0.02374 1.48515 A33 1.97299 0.00515 0.00000 0.06450 0.06454 2.03753 A34 2.11679 -0.00086 0.00000 -0.00363 -0.00598 2.11082 A35 2.11162 0.00017 0.00000 -0.01054 -0.01585 2.09576 A36 2.04711 -0.00100 0.00000 -0.00446 -0.00811 2.03900 D1 -3.05428 0.00541 0.00000 0.08757 0.08738 -2.96690 D2 -0.07023 -0.00500 0.00000 -0.07425 -0.07395 -0.14418 D3 1.74995 -0.00239 0.00000 -0.04697 -0.04783 1.70211 D4 1.29547 -0.00034 0.00000 -0.03360 -0.03267 1.26280 D5 0.16235 0.01118 0.00000 0.17280 0.17236 0.33471 D6 -3.13678 0.00076 0.00000 0.01098 0.01103 -3.12575 D7 -1.31661 0.00338 0.00000 0.03826 0.03715 -1.27946 D8 -1.77109 0.00543 0.00000 0.05163 0.05232 -1.71877 D9 0.06493 0.00761 0.00000 0.09188 0.09149 0.15642 D10 3.08769 -0.00504 0.00000 -0.08125 -0.08097 3.00672 D11 -1.63647 -0.00200 0.00000 0.00601 0.00625 -1.63021 D12 3.13139 0.00184 0.00000 0.00658 0.00646 3.13785 D13 -0.12904 -0.01081 0.00000 -0.16656 -0.16600 -0.29504 D14 1.42999 -0.00777 0.00000 -0.07930 -0.07878 1.35122 D15 0.88658 0.00317 0.00000 0.02553 0.02716 0.91375 D16 3.03052 0.00209 0.00000 0.02879 0.02872 3.05924 D17 3.02201 0.00224 0.00000 0.03154 0.03144 3.05345 D18 -1.11724 0.00116 0.00000 0.03479 0.03300 -1.08424 D19 -1.05534 0.00044 0.00000 0.01271 0.01271 -1.04263 D20 3.09533 0.00033 0.00000 0.00493 0.00552 3.10085 D21 1.05335 0.00064 0.00000 0.00257 0.00344 1.05679 D22 3.09894 -0.00036 0.00000 0.00427 0.00448 3.10341 D23 0.96642 -0.00046 0.00000 -0.00351 -0.00271 0.96371 D24 -1.07556 -0.00016 0.00000 -0.00587 -0.00479 -1.08035 D25 1.74257 -0.00128 0.00000 -0.03875 -0.03924 1.70333 D26 1.29245 0.00019 0.00000 -0.02604 -0.02523 1.26722 D27 -3.06157 0.00432 0.00000 0.08587 0.08598 -2.97559 D28 -0.06769 -0.00381 0.00000 -0.07345 -0.07323 -0.14092 D29 -1.33371 0.00390 0.00000 0.04260 0.04191 -1.29179 D30 -1.78382 0.00537 0.00000 0.05530 0.05592 -1.72790 D31 0.14534 0.00950 0.00000 0.16722 0.16713 0.31247 D32 3.13922 0.00136 0.00000 0.00790 0.00792 -3.13604 D33 -1.69224 0.00312 0.00000 0.03198 0.03237 -1.65986 D34 -1.27394 0.00114 0.00000 0.02159 0.02141 -1.25253 D35 0.06286 0.00677 0.00000 0.08364 0.08324 0.14611 D36 3.06814 -0.00819 0.00000 -0.08161 -0.08082 2.98732 D37 1.38404 -0.00205 0.00000 -0.04932 -0.04868 1.33537 D38 1.80233 -0.00403 0.00000 -0.05971 -0.05964 1.74269 D39 3.13914 0.00161 0.00000 0.00233 0.00219 3.14133 D40 -0.13877 -0.01336 0.00000 -0.16291 -0.16187 -0.30064 Item Value Threshold Converged? Maximum Force 0.013360 0.000450 NO RMS Force 0.004518 0.000300 NO Maximum Displacement 0.161463 0.001800 NO RMS Displacement 0.038632 0.001200 NO Predicted change in Energy=-1.674746D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024300 0.556723 0.549576 2 1 0 -0.052128 1.631453 0.547004 3 6 0 -1.210153 -0.138034 0.415721 4 1 0 -1.244157 -1.194037 0.571955 5 6 0 1.198905 -0.076014 0.499246 6 1 0 2.110810 0.480260 0.601766 7 1 0 1.264563 -1.134713 0.624179 8 1 0 -2.147856 0.382591 0.444440 9 6 0 0.166187 -1.087479 -1.732025 10 1 0 0.254533 -2.158947 -1.741463 11 6 0 -1.091783 -0.524147 -1.675018 12 1 0 -1.223374 0.526013 -1.815885 13 6 0 1.310713 -0.328396 -1.606129 14 1 0 2.281640 -0.782441 -1.652578 15 1 0 1.267206 0.734183 -1.735579 16 1 0 -1.966554 -1.137894 -1.770749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075093 0.000000 3 C 1.380888 2.118807 0.000000 4 H 2.133943 3.066749 1.068039 0.000000 5 C 1.378086 2.117265 2.411303 2.687715 0.000000 6 H 2.137117 2.450826 3.383148 3.749662 1.073090 7 H 2.127837 3.064524 2.676012 2.509964 1.068065 8 H 2.133276 2.441772 1.072923 1.821727 3.378481 9 C 2.818757 3.554466 2.721869 2.703470 2.658597 10 H 3.563913 4.438272 3.298915 2.920450 3.201753 11 C 2.693811 3.265712 2.129386 2.349651 3.189906 12 H 2.652193 2.859556 2.328347 2.942921 3.404366 13 C 2.685658 3.214704 3.237109 3.467094 2.123393 14 H 3.458353 4.013916 4.109226 4.189177 2.510318 15 H 2.630859 2.784946 3.395020 3.917868 2.378135 16 H 3.468139 4.087333 2.520420 2.452197 4.037400 6 7 8 9 10 6 H 0.000000 7 H 1.823396 0.000000 8 H 4.262690 3.738866 0.000000 9 C 3.418471 2.600069 3.500414 0.000000 10 H 3.987719 2.768660 4.124205 1.075146 0.000000 11 C 4.055759 3.348353 2.535658 1.379522 2.118857 12 H 4.118728 3.860279 2.446284 2.131025 3.065740 13 C 2.483723 2.372035 4.083140 1.379128 2.117722 14 H 2.589530 2.518366 5.037382 2.138808 2.451903 15 H 2.497865 3.010189 4.066786 2.128546 3.065248 16 H 4.987199 4.021916 2.692918 2.133688 2.444716 11 12 13 14 15 11 C 0.000000 12 H 1.067706 0.000000 13 C 2.411441 2.682463 0.000000 14 H 3.383372 3.744842 1.072853 0.000000 15 H 2.674302 2.500555 1.071319 1.826503 0.000000 16 H 1.072882 1.822894 3.379773 4.264676 3.736726 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 1.353866 -0.256379 -0.295744 2 1 0 1.770302 -0.367548 -1.280655 3 6 0 1.247682 1.011702 0.240490 4 1 0 0.990219 1.149587 1.267820 5 6 0 0.777674 -1.352352 0.309207 6 1 0 0.867403 -2.330248 -0.123448 7 1 0 0.467716 -1.304598 1.330191 8 1 0 1.694221 1.849263 -0.259767 9 6 0 -1.358867 0.229783 0.295963 10 1 0 -1.799055 0.284182 1.275358 11 6 0 -0.795129 1.367129 -0.244154 12 1 0 -0.487118 1.387704 -1.266260 13 6 0 -1.225370 -1.004869 -0.303875 14 1 0 -1.670045 -1.879719 0.129618 15 1 0 -0.923183 -1.073726 -1.329383 16 1 0 -0.909598 2.315019 0.245209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5843145 3.9505512 2.4509073 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3453789890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3RD YEAR COMPUTATIONAL\ALLYL FRAGMENT\test.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988067 -0.002998 -0.002630 -0.153971 Ang= -17.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724589. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.608640220 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004026583 -0.001380599 0.026903696 2 1 0.000153635 0.000191555 -0.001684620 3 6 0.006722338 -0.000386516 -0.016231250 4 1 -0.001502599 -0.000332808 0.011436052 5 6 0.001194521 0.002006577 -0.020358042 6 1 0.000149227 -0.000738686 0.004998981 7 1 0.001562331 -0.000529643 0.011379161 8 1 -0.000997270 -0.001064036 0.002151218 9 6 -0.002024393 0.000372835 -0.028080769 10 1 -0.000076021 -0.000190095 0.002111381 11 6 0.002205526 0.000707860 0.016905103 12 1 -0.001165908 0.000204634 -0.013137528 13 6 -0.004485154 0.001001188 0.020537549 14 1 0.000460734 0.000650505 -0.003555519 15 1 0.002614056 -0.001527789 -0.010197835 16 1 -0.000784439 0.001015016 -0.003177578 ------------------------------------------------------------------- Cartesian Forces: Max 0.028080769 RMS 0.008677913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007793816 RMS 0.002502369 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05722 0.01092 0.01161 0.01310 0.01581 Eigenvalues --- 0.02056 0.02277 0.02333 0.02566 0.02946 Eigenvalues --- 0.03164 0.03345 0.03460 0.04147 0.04941 Eigenvalues --- 0.06277 0.07042 0.07130 0.07491 0.08200 Eigenvalues --- 0.09431 0.10574 0.11008 0.12224 0.14621 Eigenvalues --- 0.14922 0.15111 0.16549 0.31723 0.33150 Eigenvalues --- 0.36446 0.37190 0.38665 0.39027 0.39666 Eigenvalues --- 0.40226 0.40298 0.40324 0.40495 0.42827 Eigenvalues --- 0.49366 0.53684 Eigenvectors required to have negative eigenvalues: R11 R6 A23 A9 D12 1 -0.49627 0.42224 -0.18318 -0.17736 0.16565 D10 D5 D9 D13 D1 1 -0.16500 -0.16036 0.15200 -0.15135 -0.15053 RFO step: Lambda0=2.041530252D-08 Lambda=-1.41080951D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.895 Iteration 1 RMS(Cart)= 0.03374528 RMS(Int)= 0.00242293 Iteration 2 RMS(Cart)= 0.00160610 RMS(Int)= 0.00173197 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00173197 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00173197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03163 0.00019 0.00000 -0.00009 -0.00009 2.03155 R2 2.60950 -0.00099 0.00000 0.00334 0.00342 2.61292 R3 2.60421 0.00100 0.00000 0.00985 0.00963 2.61383 R4 2.01830 0.00009 0.00000 0.00483 0.00523 2.02353 R5 2.02753 0.00041 0.00000 0.00235 0.00235 2.02988 R6 4.02396 -0.00002 0.00000 -0.08702 -0.08673 3.93723 R7 4.39994 0.00630 0.00000 0.11421 0.11364 4.51358 R8 4.44020 0.00476 0.00000 0.08917 0.08916 4.52935 R9 2.02785 0.00022 0.00000 0.00178 0.00178 2.02963 R10 2.01835 -0.00063 0.00000 0.00532 0.00589 2.02424 R11 4.01263 0.00258 0.00000 -0.08064 -0.08064 3.93199 R12 4.48250 0.00583 0.00000 0.07716 0.07668 4.55918 R13 2.03173 0.00016 0.00000 -0.00038 -0.00038 2.03135 R14 2.60692 -0.00117 0.00000 0.00484 0.00507 2.61198 R15 2.60617 0.00140 0.00000 0.00885 0.00876 2.61494 R16 2.01767 -0.00019 0.00000 0.00504 0.00593 2.02360 R17 2.02745 0.00034 0.00000 0.00225 0.00225 2.02970 R18 2.02740 0.00030 0.00000 0.00206 0.00206 2.02946 R19 2.02450 -0.00039 0.00000 0.00211 0.00211 2.02661 A1 2.07201 0.00020 0.00000 0.00201 0.00132 2.07333 A2 2.07359 0.00016 0.00000 0.00045 -0.00028 2.07331 A3 2.12669 -0.00087 0.00000 -0.01577 -0.01852 2.10817 A4 2.10670 0.00017 0.00000 -0.01682 -0.02139 2.08531 A5 2.09879 -0.00088 0.00000 -0.00687 -0.00892 2.08987 A6 1.70991 0.00323 0.00000 0.04102 0.04124 1.75115 A7 1.52507 0.00297 0.00000 0.03219 0.03358 1.55865 A8 2.03536 -0.00107 0.00000 -0.01905 -0.02324 2.01212 A9 2.00646 0.00190 0.00000 0.08255 0.08167 2.08813 A10 1.73437 -0.00011 0.00000 0.00653 0.00592 1.74029 A11 1.45282 0.00049 0.00000 0.02122 0.02139 1.47421 A12 2.10922 -0.00022 0.00000 -0.01049 -0.01399 2.09523 A13 2.10065 0.00004 0.00000 -0.01595 -0.02157 2.07908 A14 1.70876 0.00041 0.00000 0.02827 0.02846 1.73721 A15 2.03804 -0.00166 0.00000 -0.02045 -0.02678 2.01126 A16 1.68262 0.00397 0.00000 0.05673 0.05647 1.73909 A17 2.07402 0.00032 0.00000 0.00283 0.00192 2.07594 A18 2.07274 0.00032 0.00000 0.00196 0.00105 2.07379 A19 2.12732 -0.00108 0.00000 -0.01735 -0.01998 2.10733 A20 1.73687 0.00027 0.00000 0.01811 0.01809 1.75496 A21 1.71733 0.00147 0.00000 0.02174 0.02153 1.73886 A22 1.55303 0.00024 0.00000 0.00930 0.01099 1.56402 A23 1.98078 0.00297 0.00000 0.09692 0.09641 2.07719 A24 1.43978 0.00176 0.00000 0.03483 0.03440 1.47418 A25 2.10433 0.00006 0.00000 -0.01535 -0.02001 2.08432 A26 2.10159 -0.00064 0.00000 -0.00746 -0.00960 2.09199 A27 2.03800 -0.00095 0.00000 -0.01953 -0.02420 2.01380 A28 1.68327 0.00241 0.00000 0.04826 0.04852 1.73179 A29 1.71215 0.00085 0.00000 0.02565 0.02519 1.73734 A30 1.57058 0.00390 0.00000 0.07723 0.07808 1.64866 A31 1.45311 0.00309 0.00000 0.05610 0.05658 1.50970 A32 1.48515 0.00082 0.00000 0.02107 0.02168 1.50683 A33 2.03753 0.00308 0.00000 0.06987 0.06925 2.10679 A34 2.11082 -0.00042 0.00000 -0.01093 -0.01377 2.09705 A35 2.09576 -0.00037 0.00000 -0.01341 -0.01916 2.07660 A36 2.03900 -0.00130 0.00000 -0.01978 -0.02399 2.01500 D1 -2.96690 0.00337 0.00000 0.07489 0.07434 -2.89257 D2 -0.14418 -0.00333 0.00000 -0.08494 -0.08445 -0.22863 D3 1.70211 -0.00165 0.00000 -0.05277 -0.05352 1.64860 D4 1.26280 -0.00086 0.00000 -0.03993 -0.03892 1.22388 D5 0.33471 0.00710 0.00000 0.17183 0.17101 0.50572 D6 -3.12575 0.00039 0.00000 0.01200 0.01222 -3.11353 D7 -1.27946 0.00208 0.00000 0.04418 0.04315 -1.23630 D8 -1.71877 0.00287 0.00000 0.05701 0.05775 -1.66102 D9 0.15642 0.00440 0.00000 0.10457 0.10357 0.25999 D10 3.00672 -0.00328 0.00000 -0.08789 -0.08706 2.91966 D11 -1.63021 -0.00055 0.00000 0.02142 0.02164 -1.60857 D12 3.13785 0.00068 0.00000 0.00768 0.00704 -3.13829 D13 -0.29504 -0.00700 0.00000 -0.18478 -0.18359 -0.47862 D14 1.35122 -0.00427 0.00000 -0.07548 -0.07489 1.27633 D15 0.91375 0.00117 0.00000 0.02187 0.02312 0.93687 D16 3.05924 0.00100 0.00000 0.02558 0.02520 3.08444 D17 3.05345 0.00114 0.00000 0.02814 0.02797 3.08142 D18 -1.08424 0.00097 0.00000 0.03186 0.03005 -1.05419 D19 -1.04263 0.00083 0.00000 0.02225 0.02198 -1.02065 D20 3.10085 0.00049 0.00000 0.01615 0.01650 3.11735 D21 1.05679 0.00113 0.00000 0.02198 0.02276 1.07955 D22 3.10341 0.00003 0.00000 0.01344 0.01366 3.11707 D23 0.96371 -0.00031 0.00000 0.00735 0.00818 0.97189 D24 -1.08035 0.00033 0.00000 0.01318 0.01444 -1.06591 D25 1.70333 -0.00113 0.00000 -0.04866 -0.04929 1.65404 D26 1.26722 -0.00060 0.00000 -0.03729 -0.03657 1.23065 D27 -2.97559 0.00312 0.00000 0.08027 0.07986 -2.89573 D28 -0.14092 -0.00287 0.00000 -0.08429 -0.08384 -0.22476 D29 -1.29179 0.00234 0.00000 0.05156 0.05063 -1.24116 D30 -1.72790 0.00287 0.00000 0.06292 0.06336 -1.66454 D31 0.31247 0.00660 0.00000 0.18049 0.17978 0.49225 D32 -3.13604 0.00060 0.00000 0.01593 0.01609 -3.11996 D33 -1.65986 0.00158 0.00000 0.04018 0.04057 -1.61929 D34 -1.25253 0.00103 0.00000 0.03627 0.03579 -1.21674 D35 0.14611 0.00404 0.00000 0.09903 0.09812 0.24423 D36 2.98732 -0.00432 0.00000 -0.07618 -0.07524 2.91208 D37 1.33537 -0.00189 0.00000 -0.05990 -0.05916 1.27620 D38 1.74269 -0.00244 0.00000 -0.06380 -0.06394 1.67875 D39 3.14133 0.00057 0.00000 -0.00105 -0.00161 3.13973 D40 -0.30064 -0.00779 0.00000 -0.17625 -0.17497 -0.47561 Item Value Threshold Converged? Maximum Force 0.007794 0.000450 NO RMS Force 0.002502 0.000300 NO Maximum Displacement 0.147524 0.001800 NO RMS Displacement 0.033933 0.001200 NO Predicted change in Energy=-9.234712D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023458 0.551359 0.579379 2 1 0 -0.062452 1.625608 0.565401 3 6 0 -1.194020 -0.160054 0.390886 4 1 0 -1.219862 -1.204230 0.626802 5 6 0 1.207445 -0.071914 0.481432 6 1 0 2.109147 0.491539 0.633104 7 1 0 1.280735 -1.118258 0.698743 8 1 0 -2.139866 0.346157 0.445253 9 6 0 0.154027 -1.083310 -1.762374 10 1 0 0.232237 -2.155374 -1.754239 11 6 0 -1.096459 -0.503081 -1.661857 12 1 0 -1.214618 0.535608 -1.893951 13 6 0 1.300204 -0.329479 -1.581202 14 1 0 2.267024 -0.790395 -1.659762 15 1 0 1.271217 0.720465 -1.797762 16 1 0 -1.977051 -1.105517 -1.785392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075047 0.000000 3 C 1.382698 2.121200 0.000000 4 H 2.125023 3.057998 1.070807 0.000000 5 C 1.383180 2.121620 2.404787 2.682366 0.000000 6 H 2.134121 2.450825 3.375523 3.736037 1.074034 7 H 2.121978 3.057897 2.671581 2.503109 1.071182 8 H 2.130558 2.442760 1.074165 1.811923 3.373512 9 C 2.861372 3.578218 2.702991 2.758688 2.677177 10 H 3.582954 4.445605 3.258385 2.946629 3.207813 11 C 2.699317 3.249795 2.083492 2.396831 3.176093 12 H 2.745263 2.926432 2.388483 3.062884 3.446435 13 C 2.682549 3.207352 3.184178 3.462832 2.080721 14 H 3.472804 4.026771 4.072016 4.190228 2.494721 15 H 2.712117 2.860507 3.412168 3.973466 2.413847 16 H 3.486245 4.080559 2.498645 2.530170 4.043246 6 7 8 9 10 6 H 0.000000 7 H 1.811634 0.000000 8 H 4.255647 3.729515 0.000000 9 C 3.470008 2.706989 3.489834 0.000000 10 H 4.028442 2.862181 4.089290 1.074944 0.000000 11 C 4.065960 3.406160 2.499963 1.382203 2.122272 12 H 4.175568 3.960318 2.522668 2.124004 3.058478 13 C 2.496319 2.412612 4.049332 1.383765 2.122354 14 H 2.631637 2.577364 5.014331 2.135669 2.452030 15 H 2.581403 3.100569 4.099599 2.122020 3.058075 16 H 5.009663 4.096860 2.666392 2.131318 2.446247 11 12 13 14 15 11 C 0.000000 12 H 1.070843 0.000000 13 C 2.404296 2.677782 0.000000 14 H 3.375733 3.732956 1.073944 0.000000 15 H 2.668600 2.494554 1.072437 1.814765 0.000000 16 H 1.074073 1.812838 3.374068 4.257612 3.726340 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 1.399548 -0.043887 -0.294246 2 1 0 1.807456 -0.074178 -1.288440 3 6 0 1.045165 1.179799 0.243208 4 1 0 0.857905 1.259256 1.294515 5 6 0 0.967341 -1.223370 0.284722 6 1 0 1.252271 -2.167393 -0.140937 7 1 0 0.754106 -1.241383 1.334311 8 1 0 1.368704 2.085623 -0.234952 9 6 0 -1.399473 0.027769 0.295495 10 1 0 -1.815081 0.019212 1.286808 11 6 0 -0.980048 1.229405 -0.243613 12 1 0 -0.779709 1.293504 -1.293593 13 6 0 -1.033338 -1.173949 -0.284698 14 1 0 -1.363180 -2.102146 0.143097 15 1 0 -0.821616 -1.200343 -1.335697 16 1 0 -1.256022 2.153236 0.229682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6027607 3.9559183 2.4560765 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3288079947 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3RD YEAR COMPUTATIONAL\ALLYL FRAGMENT\test.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996986 -0.001548 -0.002543 -0.077530 Ang= -8.90 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. 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) = -231.617419987 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001569290 -0.000521601 0.011533698 2 1 0.000134973 0.000207568 -0.001382827 3 6 0.001369337 0.000341823 -0.007495221 4 1 -0.001133992 -0.000602299 0.003672611 5 6 0.000493456 0.001259715 -0.009325733 6 1 0.000441608 -0.000019799 0.001001820 7 1 0.001376602 -0.000453081 0.003379797 8 1 -0.000682679 -0.000508756 0.001090881 9 6 -0.000012878 0.000491844 -0.012589067 10 1 -0.000108754 -0.000232660 0.001754230 11 6 0.000319500 -0.000042872 0.008191470 12 1 -0.001087028 0.000277411 -0.004368674 13 6 -0.001389453 -0.000474910 0.010179871 14 1 0.000471967 0.000189796 -0.001334692 15 1 0.001981843 -0.000335850 -0.003021137 16 1 -0.000605211 0.000423672 -0.001287029 ------------------------------------------------------------------- Cartesian Forces: Max 0.012589067 RMS 0.003788944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002896130 RMS 0.000976364 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05651 0.01085 0.01152 0.01318 0.01640 Eigenvalues --- 0.02034 0.02276 0.02333 0.02705 0.02954 Eigenvalues --- 0.03177 0.03303 0.03428 0.04102 0.04935 Eigenvalues --- 0.06256 0.06979 0.07078 0.07380 0.08147 Eigenvalues --- 0.09347 0.10466 0.10862 0.11982 0.14244 Eigenvalues --- 0.14564 0.14874 0.16357 0.31561 0.32810 Eigenvalues --- 0.36253 0.36892 0.38652 0.39025 0.39664 Eigenvalues --- 0.40222 0.40294 0.40319 0.40499 0.42747 Eigenvalues --- 0.49345 0.53831 Eigenvectors required to have negative eigenvalues: R11 R6 A23 A9 D10 1 -0.49895 0.42269 -0.18023 -0.17369 -0.16406 D12 D5 D13 D9 D1 1 0.16222 -0.15579 -0.15045 0.14861 -0.14831 RFO step: Lambda0=3.383537904D-06 Lambda=-3.22004769D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02274061 RMS(Int)= 0.00091439 Iteration 2 RMS(Cart)= 0.00067411 RMS(Int)= 0.00062778 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00062778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03155 0.00022 0.00000 0.00066 0.00066 2.03221 R2 2.61292 0.00136 0.00000 0.00788 0.00785 2.62077 R3 2.61383 0.00194 0.00000 0.00886 0.00881 2.62264 R4 2.02353 0.00067 0.00000 0.00560 0.00569 2.02922 R5 2.02988 0.00042 0.00000 0.00259 0.00259 2.03247 R6 3.93723 -0.00045 0.00000 -0.08108 -0.08083 3.85640 R7 4.51358 0.00176 0.00000 0.03854 0.03825 4.55183 R8 4.52935 0.00143 0.00000 0.01930 0.01926 4.54862 R9 2.02963 0.00050 0.00000 0.00282 0.00282 2.03245 R10 2.02424 0.00074 0.00000 0.00563 0.00595 2.03019 R11 3.93199 -0.00087 0.00000 -0.08399 -0.08396 3.84803 R12 4.55918 0.00093 0.00000 -0.00704 -0.00730 4.55188 R13 2.03135 0.00024 0.00000 0.00069 0.00069 2.03204 R14 2.61198 0.00150 0.00000 0.00848 0.00853 2.62051 R15 2.61494 0.00164 0.00000 0.00760 0.00763 2.62257 R16 2.02360 0.00051 0.00000 0.00584 0.00619 2.02979 R17 2.02970 0.00041 0.00000 0.00259 0.00259 2.03230 R18 2.02946 0.00044 0.00000 0.00292 0.00292 2.03238 R19 2.02661 0.00023 0.00000 0.00245 0.00245 2.02906 A1 2.07333 -0.00012 0.00000 -0.00588 -0.00662 2.06671 A2 2.07331 -0.00010 0.00000 -0.00544 -0.00621 2.06710 A3 2.10817 -0.00017 0.00000 -0.00668 -0.00811 2.10006 A4 2.08531 0.00019 0.00000 -0.00760 -0.00916 2.07615 A5 2.08987 -0.00014 0.00000 -0.00899 -0.00964 2.08023 A6 1.75115 0.00070 0.00000 0.02242 0.02229 1.77344 A7 1.55865 0.00091 0.00000 0.01955 0.02002 1.57867 A8 2.01212 -0.00091 0.00000 -0.02124 -0.02270 1.98942 A9 2.08813 0.00068 0.00000 0.04620 0.04576 2.13388 A10 1.74029 0.00032 0.00000 0.00924 0.00914 1.74944 A11 1.47421 0.00021 0.00000 0.01375 0.01383 1.48804 A12 2.09523 0.00011 0.00000 -0.01228 -0.01321 2.08202 A13 2.07908 0.00024 0.00000 -0.00370 -0.00513 2.07395 A14 1.73721 0.00078 0.00000 0.02937 0.02920 1.76641 A15 2.01126 -0.00130 0.00000 -0.02398 -0.02550 1.98576 A16 1.73909 0.00047 0.00000 0.01908 0.01916 1.75825 A17 2.07594 -0.00030 0.00000 -0.00664 -0.00768 2.06826 A18 2.07379 -0.00016 0.00000 -0.00613 -0.00711 2.06668 A19 2.10733 0.00012 0.00000 -0.00622 -0.00773 2.09961 A20 1.75496 0.00037 0.00000 0.01707 0.01692 1.77188 A21 1.73886 0.00053 0.00000 0.01230 0.01223 1.75109 A22 1.56402 0.00053 0.00000 0.01330 0.01365 1.57767 A23 2.07719 0.00100 0.00000 0.05890 0.05869 2.13588 A24 1.47418 0.00036 0.00000 0.01506 0.01499 1.48917 A25 2.08432 0.00029 0.00000 -0.00782 -0.00962 2.07469 A26 2.09199 -0.00020 0.00000 -0.01034 -0.01110 2.08089 A27 2.01380 -0.00099 0.00000 -0.02268 -0.02450 1.98930 A28 1.73179 0.00078 0.00000 0.03604 0.03583 1.76761 A29 1.73734 0.00060 0.00000 0.01686 0.01700 1.75434 A30 1.64866 0.00088 0.00000 0.03706 0.03730 1.68596 A31 1.50970 0.00124 0.00000 0.05093 0.05114 1.56084 A32 1.50683 0.00012 0.00000 -0.00280 -0.00246 1.50437 A33 2.10679 0.00089 0.00000 0.03647 0.03544 2.14222 A34 2.09705 -0.00004 0.00000 -0.01542 -0.01648 2.08057 A35 2.07660 -0.00003 0.00000 -0.00193 -0.00398 2.07262 A36 2.01500 -0.00097 0.00000 -0.02380 -0.02509 1.98991 D1 -2.89257 0.00083 0.00000 0.02349 0.02337 -2.86920 D2 -0.22863 -0.00145 0.00000 -0.07052 -0.07023 -0.29886 D3 1.64860 -0.00066 0.00000 -0.04795 -0.04822 1.60038 D4 1.22388 -0.00067 0.00000 -0.04264 -0.04236 1.18153 D5 0.50572 0.00256 0.00000 0.10418 0.10393 0.60965 D6 -3.11353 0.00028 0.00000 0.01017 0.01033 -3.10320 D7 -1.23630 0.00107 0.00000 0.03274 0.03234 -1.20397 D8 -1.66102 0.00106 0.00000 0.03805 0.03820 -1.62282 D9 0.25999 0.00140 0.00000 0.05999 0.05960 0.31958 D10 2.91966 -0.00116 0.00000 -0.03879 -0.03858 2.88108 D11 -1.60857 0.00027 0.00000 0.02199 0.02213 -1.58645 D12 -3.13829 -0.00034 0.00000 -0.02077 -0.02104 3.12385 D13 -0.47862 -0.00290 0.00000 -0.11955 -0.11921 -0.59784 D14 1.27633 -0.00146 0.00000 -0.05876 -0.05851 1.21782 D15 0.93687 0.00006 0.00000 0.01654 0.01687 0.95373 D16 3.08444 0.00015 0.00000 0.01512 0.01489 3.09932 D17 3.08142 0.00024 0.00000 0.01719 0.01714 3.09856 D18 -1.05419 0.00032 0.00000 0.01577 0.01516 -1.03903 D19 -1.02065 0.00085 0.00000 0.03608 0.03602 -0.98463 D20 3.11735 0.00048 0.00000 0.03629 0.03629 -3.12955 D21 1.07955 0.00117 0.00000 0.04943 0.04976 1.12932 D22 3.11707 0.00035 0.00000 0.03405 0.03402 -3.13210 D23 0.97189 -0.00003 0.00000 0.03426 0.03428 1.00617 D24 -1.06591 0.00066 0.00000 0.04740 0.04776 -1.01815 D25 1.65404 -0.00057 0.00000 -0.05150 -0.05181 1.60222 D26 1.23065 -0.00064 0.00000 -0.04796 -0.04782 1.18283 D27 -2.89573 0.00103 0.00000 0.02910 0.02894 -2.86680 D28 -0.22476 -0.00137 0.00000 -0.07382 -0.07350 -0.29826 D29 -1.24116 0.00107 0.00000 0.03737 0.03689 -1.20427 D30 -1.66454 0.00100 0.00000 0.04091 0.04088 -1.62366 D31 0.49225 0.00266 0.00000 0.11797 0.11764 0.60989 D32 -3.11996 0.00027 0.00000 0.01506 0.01520 -3.10475 D33 -1.61929 0.00037 0.00000 0.03198 0.03212 -1.58718 D34 -1.21674 0.00070 0.00000 0.04184 0.04196 -1.17479 D35 0.24423 0.00159 0.00000 0.07064 0.07007 0.31430 D36 2.91208 -0.00111 0.00000 -0.03237 -0.03238 2.87970 D37 1.27620 -0.00129 0.00000 -0.05686 -0.05659 1.21962 D38 1.67875 -0.00095 0.00000 -0.04699 -0.04675 1.63201 D39 3.13973 -0.00007 0.00000 -0.01820 -0.01863 3.12110 D40 -0.47561 -0.00277 0.00000 -0.12120 -0.12108 -0.59669 Item Value Threshold Converged? Maximum Force 0.002896 0.000450 NO RMS Force 0.000976 0.000300 NO Maximum Displacement 0.066721 0.001800 NO RMS Displacement 0.022674 0.001200 NO Predicted change in Energy=-1.852039D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028103 0.541910 0.597780 2 1 0 -0.079112 1.615659 0.567086 3 6 0 -1.190025 -0.180682 0.371599 4 1 0 -1.217659 -1.219124 0.643559 5 6 0 1.212430 -0.064966 0.460338 6 1 0 2.103106 0.515349 0.623718 7 1 0 1.315038 -1.100437 0.727654 8 1 0 -2.140462 0.316850 0.448468 9 6 0 0.146507 -1.073036 -1.781383 10 1 0 0.211799 -2.145942 -1.751386 11 6 0 -1.100431 -0.481882 -1.644781 12 1 0 -1.219290 0.548500 -1.923918 13 6 0 1.299840 -0.334746 -1.556107 14 1 0 2.257316 -0.815776 -1.648465 15 1 0 1.306525 0.706114 -1.819666 16 1 0 -1.983227 -1.078669 -1.790038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075398 0.000000 3 C 1.386852 2.121127 0.000000 4 H 2.125648 3.055835 1.073819 0.000000 5 C 1.387844 2.122257 2.406876 2.696476 0.000000 6 H 2.131532 2.444579 3.375312 3.746501 1.075528 7 H 2.125605 3.057223 2.692223 2.536871 1.074331 8 H 2.129555 2.439290 1.075536 1.802454 3.374582 9 C 2.880790 3.577050 2.686623 2.786151 2.679125 10 H 3.577804 4.428271 3.214720 2.939066 3.197413 11 C 2.688330 3.214829 2.040720 2.407025 3.155103 12 H 2.788894 2.940057 2.408726 3.117120 3.460387 13 C 2.677907 3.195863 3.152652 3.458101 2.036289 14 H 3.480240 4.034779 4.045759 4.182287 2.470335 15 H 2.766268 2.905830 3.438141 4.018150 2.408701 16 H 3.485751 4.054761 2.471482 2.555037 4.037822 6 7 8 9 10 6 H 0.000000 7 H 1.800726 0.000000 8 H 4.251820 3.745280 0.000000 9 C 3.483641 2.767938 3.483424 0.000000 10 H 4.037403 2.907896 4.054360 1.075309 0.000000 11 C 4.050087 3.441737 2.470087 1.386715 2.121888 12 H 4.186868 4.021523 2.555472 2.124876 3.055781 13 C 2.473769 2.408751 4.034672 1.387803 2.121885 14 H 2.637895 2.571938 5.002042 2.130579 2.442145 15 H 2.577026 3.122906 4.144596 2.124261 3.055701 16 H 5.006518 4.149434 2.642556 2.129759 2.441046 11 12 13 14 15 11 C 0.000000 12 H 1.074120 0.000000 13 C 2.406411 2.694703 0.000000 14 H 3.374310 3.744852 1.075491 0.000000 15 H 2.689862 2.532874 1.073731 1.802627 0.000000 16 H 1.075445 1.802554 3.374415 4.251043 3.742833 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 1.411861 0.013225 -0.285660 2 1 0 1.800301 0.011552 -1.288452 3 6 0 0.974776 1.215144 0.250722 4 1 0 0.825688 1.287295 1.311690 5 6 0 0.997246 -1.191587 0.264459 6 1 0 1.333276 -2.113976 -0.174908 7 1 0 0.839389 -1.249501 1.325550 8 1 0 1.278810 2.137335 -0.211777 9 6 0 -1.411450 -0.018801 0.286039 10 1 0 -1.800825 -0.031413 1.288295 11 6 0 -1.003401 1.193211 -0.250152 12 1 0 -0.857697 1.267910 -1.311718 13 6 0 -0.968767 -1.212903 -0.265460 14 1 0 -1.281007 -2.142539 0.176086 15 1 0 -0.810097 -1.264476 -1.326150 16 1 0 -1.329431 2.108079 0.211694 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6012430 3.9989583 2.4661759 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5593909752 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3RD YEAR COMPUTATIONAL\ALLYL FRAGMENT\test.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 -0.000354 -0.000263 -0.018834 Ang= -2.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619212634 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000628382 -0.000484221 0.001478221 2 1 0.000103197 0.000178088 -0.000226836 3 6 -0.000890891 0.000656618 -0.001127759 4 1 -0.000029019 -0.000219963 -0.000327099 5 6 0.001247127 0.000053949 -0.001814742 6 1 0.000125800 0.000432487 -0.000490021 7 1 0.000009861 0.000072421 -0.000245991 8 1 -0.000204357 0.000046575 0.000138355 9 6 -0.000321082 0.000356818 -0.001668264 10 1 -0.000041815 -0.000227622 0.000365068 11 6 -0.000704828 -0.000439296 0.000899209 12 1 -0.000149730 0.000068855 0.000533943 13 6 0.001094946 -0.000579636 0.002235028 14 1 0.000250383 -0.000085231 0.000159472 15 1 0.000369665 0.000299443 0.000144480 16 1 -0.000230874 -0.000129286 -0.000053064 ------------------------------------------------------------------- Cartesian Forces: Max 0.002235028 RMS 0.000691334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001383663 RMS 0.000354140 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05589 0.01049 0.01131 0.01338 0.01533 Eigenvalues --- 0.02006 0.02269 0.02320 0.02770 0.02990 Eigenvalues --- 0.03229 0.03273 0.03402 0.04077 0.04908 Eigenvalues --- 0.06224 0.06930 0.07026 0.07263 0.08119 Eigenvalues --- 0.09301 0.10359 0.10730 0.11728 0.13762 Eigenvalues --- 0.14167 0.14700 0.16170 0.31420 0.32566 Eigenvalues --- 0.36089 0.36668 0.38640 0.39023 0.39661 Eigenvalues --- 0.40218 0.40291 0.40315 0.40498 0.42687 Eigenvalues --- 0.49318 0.53853 Eigenvectors required to have negative eigenvalues: R11 R6 A23 A9 D10 1 -0.50551 0.41722 -0.17539 -0.16883 -0.16562 D12 D13 D9 D5 D1 1 0.15851 -0.15631 0.14919 -0.14821 -0.14678 RFO step: Lambda0=1.130405814D-05 Lambda=-1.91898354D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01090691 RMS(Int)= 0.00008418 Iteration 2 RMS(Cart)= 0.00008757 RMS(Int)= 0.00003314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03221 0.00018 0.00000 0.00077 0.00077 2.03298 R2 2.62077 0.00090 0.00000 0.00415 0.00414 2.62491 R3 2.62264 0.00132 0.00000 0.00188 0.00189 2.62453 R4 2.02922 0.00029 0.00000 0.00098 0.00096 2.03019 R5 2.03247 0.00021 0.00000 0.00074 0.00074 2.03321 R6 3.85640 -0.00009 0.00000 -0.02978 -0.02978 3.82662 R7 4.55183 -0.00043 0.00000 -0.02106 -0.02104 4.53079 R8 4.54862 -0.00023 0.00000 -0.02062 -0.02061 4.52801 R9 2.03245 0.00026 0.00000 0.00079 0.00079 2.03324 R10 2.03019 0.00028 0.00000 -0.00004 0.00001 2.03020 R11 3.84803 -0.00121 0.00000 -0.02197 -0.02200 3.82603 R12 4.55188 -0.00069 0.00000 -0.02438 -0.02439 4.52749 R13 2.03204 0.00023 0.00000 0.00097 0.00097 2.03301 R14 2.62051 0.00112 0.00000 0.00448 0.00448 2.62499 R15 2.62257 0.00138 0.00000 0.00182 0.00183 2.62439 R16 2.02979 0.00019 0.00000 0.00067 0.00066 2.03045 R17 2.03230 0.00027 0.00000 0.00097 0.00097 2.03327 R18 2.03238 0.00025 0.00000 0.00098 0.00098 2.03337 R19 2.02906 0.00026 0.00000 0.00080 0.00080 2.02986 A1 2.06671 -0.00016 0.00000 -0.00389 -0.00392 2.06279 A2 2.06710 -0.00024 0.00000 -0.00379 -0.00381 2.06330 A3 2.10006 0.00034 0.00000 0.00282 0.00274 2.10280 A4 2.07615 0.00002 0.00000 -0.00017 -0.00019 2.07597 A5 2.08023 0.00016 0.00000 -0.00302 -0.00302 2.07721 A6 1.77344 -0.00018 0.00000 0.00407 0.00403 1.77747 A7 1.57867 -0.00004 0.00000 0.00213 0.00210 1.58077 A8 1.98942 -0.00010 0.00000 -0.00337 -0.00341 1.98602 A9 2.13388 -0.00010 0.00000 0.00546 0.00546 2.13935 A10 1.74944 0.00019 0.00000 0.00467 0.00470 1.75413 A11 1.48804 0.00003 0.00000 0.00352 0.00353 1.49157 A12 2.08202 0.00020 0.00000 -0.00445 -0.00445 2.07757 A13 2.07395 -0.00024 0.00000 0.00140 0.00142 2.07537 A14 1.76641 0.00034 0.00000 0.00946 0.00937 1.77578 A15 1.98576 0.00001 0.00000 0.00032 0.00031 1.98607 A16 1.75825 -0.00044 0.00000 -0.00211 -0.00204 1.75621 A17 2.06826 -0.00031 0.00000 -0.00536 -0.00540 2.06286 A18 2.06668 -0.00018 0.00000 -0.00385 -0.00388 2.06280 A19 2.09961 0.00043 0.00000 0.00365 0.00356 2.10317 A20 1.77188 0.00004 0.00000 0.00355 0.00350 1.77538 A21 1.75109 0.00006 0.00000 0.00320 0.00322 1.75431 A22 1.57767 0.00009 0.00000 0.00092 0.00088 1.57855 A23 2.13588 -0.00018 0.00000 0.00533 0.00533 2.14122 A24 1.48917 -0.00004 0.00000 0.00232 0.00232 1.49149 A25 2.07469 0.00016 0.00000 0.00173 0.00172 2.07641 A26 2.08089 0.00009 0.00000 -0.00358 -0.00357 2.07732 A27 1.98930 -0.00017 0.00000 -0.00353 -0.00356 1.98574 A28 1.76761 -0.00001 0.00000 0.00807 0.00797 1.77558 A29 1.75434 0.00002 0.00000 -0.00064 -0.00060 1.75373 A30 1.68596 -0.00023 0.00000 -0.00156 -0.00150 1.68446 A31 1.56084 0.00011 0.00000 0.01580 0.01577 1.57661 A32 1.50437 -0.00010 0.00000 -0.01151 -0.01147 1.49290 A33 2.14222 -0.00011 0.00000 -0.00038 -0.00054 2.14169 A34 2.08057 0.00033 0.00000 -0.00301 -0.00301 2.07756 A35 2.07262 -0.00007 0.00000 0.00334 0.00332 2.07594 A36 1.98991 -0.00015 0.00000 -0.00374 -0.00375 1.98616 D1 -2.86920 -0.00027 0.00000 -0.00297 -0.00298 -2.87218 D2 -0.29886 -0.00014 0.00000 -0.01645 -0.01644 -0.31529 D3 1.60038 0.00004 0.00000 -0.00931 -0.00931 1.59107 D4 1.18153 -0.00013 0.00000 -0.01109 -0.01110 1.17043 D5 0.60965 -0.00003 0.00000 0.01385 0.01385 0.62349 D6 -3.10320 0.00010 0.00000 0.00037 0.00040 -3.10280 D7 -1.20397 0.00029 0.00000 0.00751 0.00753 -1.19644 D8 -1.62282 0.00011 0.00000 0.00573 0.00574 -1.61708 D9 0.31958 -0.00011 0.00000 -0.00127 -0.00129 0.31829 D10 2.88108 -0.00017 0.00000 -0.00623 -0.00621 2.87487 D11 -1.58645 0.00012 0.00000 -0.00317 -0.00319 -1.58964 D12 3.12385 -0.00034 0.00000 -0.01811 -0.01815 3.10570 D13 -0.59784 -0.00040 0.00000 -0.02307 -0.02307 -0.62090 D14 1.21782 -0.00011 0.00000 -0.02001 -0.02005 1.19777 D15 0.95373 -0.00031 0.00000 0.00514 0.00510 0.95883 D16 3.09932 -0.00018 0.00000 0.00367 0.00364 3.10297 D17 3.09856 -0.00013 0.00000 0.00499 0.00497 3.10353 D18 -1.03903 0.00000 0.00000 0.00352 0.00351 -1.03552 D19 -0.98463 0.00059 0.00000 0.02161 0.02160 -0.96303 D20 -3.12955 0.00024 0.00000 0.02226 0.02226 -3.10729 D21 1.12932 0.00045 0.00000 0.02671 0.02669 1.15600 D22 -3.13210 0.00041 0.00000 0.02381 0.02381 -3.10829 D23 1.00617 0.00006 0.00000 0.02447 0.02447 1.03064 D24 -1.01815 0.00027 0.00000 0.02891 0.02890 -0.98926 D25 1.60222 0.00003 0.00000 -0.01279 -0.01280 1.58942 D26 1.18283 -0.00012 0.00000 -0.01424 -0.01426 1.16858 D27 -2.86680 -0.00021 0.00000 -0.00631 -0.00633 -2.87313 D28 -0.29826 -0.00011 0.00000 -0.01757 -0.01756 -0.31582 D29 -1.20427 0.00026 0.00000 0.00651 0.00650 -1.19777 D30 -1.62366 0.00012 0.00000 0.00506 0.00505 -1.61862 D31 0.60989 0.00003 0.00000 0.01299 0.01297 0.62287 D32 -3.10475 0.00012 0.00000 0.00173 0.00174 -3.10301 D33 -1.58718 -0.00012 0.00000 0.00007 0.00009 -1.58709 D34 -1.17479 0.00009 0.00000 0.00756 0.00756 -1.16723 D35 0.31430 0.00002 0.00000 0.00340 0.00338 0.31769 D36 2.87970 0.00018 0.00000 -0.00418 -0.00422 2.87548 D37 1.21962 -0.00038 0.00000 -0.01950 -0.01950 1.20011 D38 1.63201 -0.00017 0.00000 -0.01201 -0.01203 1.61998 D39 3.12110 -0.00023 0.00000 -0.01616 -0.01621 3.10489 D40 -0.59669 -0.00008 0.00000 -0.02375 -0.02381 -0.62050 Item Value Threshold Converged? Maximum Force 0.001384 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.039834 0.001800 NO RMS Displacement 0.010880 0.001200 NO Predicted change in Energy=-9.145358D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030896 0.537754 0.599967 2 1 0 -0.087683 1.611594 0.568290 3 6 0 -1.191607 -0.187946 0.364280 4 1 0 -1.218390 -1.227681 0.633379 5 6 0 1.214809 -0.058585 0.453391 6 1 0 2.099132 0.534126 0.609364 7 1 0 1.331554 -1.091245 0.725745 8 1 0 -2.143032 0.307142 0.449738 9 6 0 0.143921 -1.068956 -1.783532 10 1 0 0.202227 -2.142648 -1.749228 11 6 0 -1.103102 -0.474473 -1.638353 12 1 0 -1.223247 0.556946 -1.914442 13 6 0 1.303333 -0.341175 -1.549485 14 1 0 2.255816 -0.834274 -1.635688 15 1 0 1.327604 0.698527 -1.818254 16 1 0 -1.986188 -1.069985 -1.790712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075807 0.000000 3 C 1.389042 2.120993 0.000000 4 H 2.127915 3.056831 1.074328 0.000000 5 C 1.388843 2.121129 2.411537 2.705484 0.000000 6 H 2.130051 2.438193 3.377930 3.756394 1.075946 7 H 2.127375 3.056855 2.704246 2.555262 1.074333 8 H 2.129993 2.437233 1.075930 1.801213 3.377701 9 C 2.879782 3.573521 2.678228 2.778946 2.677961 10 H 3.571781 4.421455 3.198523 2.920981 3.196900 11 C 2.680356 3.201878 2.024962 2.396118 3.149773 12 H 2.782863 2.926729 2.397590 3.110676 3.453930 13 C 2.678213 3.198938 3.148126 3.451069 2.024650 14 H 3.479895 4.041260 4.037615 4.168158 2.459602 15 H 2.778339 2.921014 3.449016 4.025279 2.397147 16 H 3.481859 4.044759 2.460354 2.547665 4.037984 6 7 8 9 10 6 H 0.000000 7 H 1.801263 0.000000 8 H 4.251230 3.755584 0.000000 9 C 3.481188 2.776228 3.480128 0.000000 10 H 4.040584 2.916559 4.041926 1.075821 0.000000 11 C 4.040273 3.449191 2.460184 1.389083 2.121081 12 H 4.172328 4.026677 2.549069 2.128343 3.057300 13 C 2.461722 2.395845 4.036662 1.388769 2.120763 14 H 2.633881 2.548855 5.000170 2.130032 2.437614 15 H 2.552570 3.110503 4.164407 2.127512 3.056716 16 H 5.002337 4.164183 2.634521 2.130121 2.437516 11 12 13 14 15 11 C 0.000000 12 H 1.074470 0.000000 13 C 2.411762 2.706183 0.000000 14 H 3.378134 3.757270 1.076012 0.000000 15 H 2.704926 2.556588 1.074154 1.801218 0.000000 16 H 1.075960 1.801192 3.377914 4.251375 3.756277 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 1.412909 0.010534 -0.279165 2 1 0 1.802055 0.013167 -1.282121 3 6 0 0.969536 1.213315 0.255790 4 1 0 0.816149 1.285373 1.316667 5 6 0 0.988561 -1.198147 0.257403 6 1 0 1.320043 -2.115867 -0.195996 7 1 0 0.834164 -1.269825 1.318165 8 1 0 1.284581 2.135212 -0.200802 9 6 0 -1.412064 -0.011562 0.279571 10 1 0 -1.798806 -0.015796 1.283466 11 6 0 -0.989660 1.198570 -0.255879 12 1 0 -0.839022 1.273816 -1.317072 13 6 0 -0.969335 -1.213105 -0.257984 14 1 0 -1.284347 -2.136139 0.196525 15 1 0 -0.815540 -1.282663 -1.318793 16 1 0 -1.318956 2.115093 0.201549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907267 4.0252246 2.4694952 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6798671629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3RD YEAR COMPUTATIONAL\ALLYL FRAGMENT\test.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000060 0.001025 0.001808 Ang= 0.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619316118 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192677 -0.000189381 -0.000128351 2 1 0.000031810 0.000018459 0.000098295 3 6 -0.000333869 0.000109674 -0.000300627 4 1 0.000140770 0.000063110 -0.000102164 5 6 0.000282194 0.000040256 -0.000179101 6 1 0.000029808 0.000055941 -0.000169259 7 1 -0.000081006 0.000063235 -0.000070797 8 1 -0.000037175 0.000042730 -0.000010682 9 6 -0.000201895 0.000219703 -0.000088450 10 1 -0.000008929 -0.000013820 -0.000125403 11 6 -0.000171513 -0.000091007 0.000357631 12 1 0.000214700 -0.000119300 0.000195215 13 6 0.000480450 -0.000176967 0.000349976 14 1 -0.000033130 -0.000031531 0.000041919 15 1 -0.000119299 0.000066143 0.000079073 16 1 -0.000000239 -0.000057244 0.000052725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480450 RMS 0.000165187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273326 RMS 0.000079369 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05568 0.01025 0.01122 0.01343 0.01407 Eigenvalues --- 0.02006 0.02278 0.02324 0.02770 0.02988 Eigenvalues --- 0.03228 0.03272 0.03399 0.04077 0.04882 Eigenvalues --- 0.06203 0.06920 0.07019 0.07235 0.08112 Eigenvalues --- 0.09265 0.10342 0.10710 0.11675 0.13650 Eigenvalues --- 0.14081 0.14612 0.16129 0.31398 0.32538 Eigenvalues --- 0.36072 0.36650 0.38638 0.39022 0.39661 Eigenvalues --- 0.40217 0.40291 0.40314 0.40497 0.42678 Eigenvalues --- 0.49312 0.53818 Eigenvectors required to have negative eigenvalues: R11 R6 A23 A9 D10 1 -0.50770 0.41564 -0.17449 -0.16834 -0.16667 D13 D12 D9 D1 D5 1 -0.15923 0.15729 0.14985 -0.14710 -0.14641 RFO step: Lambda0=1.168606978D-07 Lambda=-1.25436994D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00227916 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03298 0.00001 0.00000 0.00015 0.00015 2.03313 R2 2.62491 0.00005 0.00000 0.00041 0.00041 2.62532 R3 2.62453 0.00023 0.00000 0.00079 0.00079 2.62532 R4 2.03019 -0.00001 0.00000 -0.00016 -0.00016 2.03003 R5 2.03321 0.00005 0.00000 0.00012 0.00012 2.03334 R6 3.82662 -0.00017 0.00000 -0.00892 -0.00893 3.81770 R7 4.53079 -0.00021 0.00000 -0.00915 -0.00914 4.52164 R8 4.52801 -0.00011 0.00000 -0.00821 -0.00821 4.51979 R9 2.03324 0.00003 0.00000 0.00008 0.00008 2.03332 R10 2.03020 0.00001 0.00000 -0.00025 -0.00025 2.02995 R11 3.82603 -0.00027 0.00000 -0.00721 -0.00721 3.81882 R12 4.52749 -0.00013 0.00000 -0.00676 -0.00675 4.52074 R13 2.03301 0.00001 0.00000 0.00009 0.00009 2.03310 R14 2.62499 0.00000 0.00000 0.00038 0.00038 2.62537 R15 2.62439 0.00020 0.00000 0.00093 0.00093 2.62532 R16 2.03045 -0.00007 0.00000 -0.00048 -0.00048 2.02997 R17 2.03327 0.00002 0.00000 0.00005 0.00005 2.03332 R18 2.03337 -0.00002 0.00000 -0.00005 -0.00005 2.03332 R19 2.02986 0.00004 0.00000 0.00009 0.00009 2.02994 A1 2.06279 -0.00002 0.00000 0.00007 0.00007 2.06286 A2 2.06330 -0.00009 0.00000 -0.00063 -0.00063 2.06266 A3 2.10280 0.00011 0.00000 0.00046 0.00046 2.10326 A4 2.07597 -0.00013 0.00000 -0.00144 -0.00144 2.07453 A5 2.07721 0.00005 0.00000 -0.00002 -0.00001 2.07719 A6 1.77747 -0.00010 0.00000 0.00050 0.00050 1.77797 A7 1.58077 -0.00014 0.00000 -0.00089 -0.00089 1.57988 A8 1.98602 0.00011 0.00000 0.00046 0.00046 1.98648 A9 2.13935 0.00006 0.00000 0.00110 0.00109 2.14044 A10 1.75413 0.00003 0.00000 0.00135 0.00135 1.75548 A11 1.49157 0.00008 0.00000 0.00183 0.00183 1.49340 A12 2.07757 0.00007 0.00000 -0.00047 -0.00047 2.07710 A13 2.07537 -0.00010 0.00000 -0.00057 -0.00057 2.07480 A14 1.77578 0.00000 0.00000 0.00180 0.00179 1.77757 A15 1.98607 0.00005 0.00000 0.00052 0.00052 1.98659 A16 1.75621 -0.00011 0.00000 -0.00082 -0.00082 1.75539 A17 2.06286 -0.00004 0.00000 -0.00010 -0.00010 2.06276 A18 2.06280 -0.00001 0.00000 -0.00005 -0.00005 2.06275 A19 2.10317 0.00004 0.00000 -0.00022 -0.00023 2.10294 A20 1.77538 0.00009 0.00000 0.00254 0.00254 1.77791 A21 1.75431 -0.00004 0.00000 0.00115 0.00115 1.75546 A22 1.57855 0.00003 0.00000 0.00113 0.00113 1.57968 A23 2.14122 0.00002 0.00000 0.00060 0.00060 2.14182 A24 1.49149 0.00001 0.00000 0.00166 0.00166 1.49316 A25 2.07641 -0.00018 0.00000 -0.00214 -0.00214 2.07427 A26 2.07732 0.00002 0.00000 -0.00033 -0.00033 2.07699 A27 1.98574 0.00014 0.00000 0.00065 0.00065 1.98639 A28 1.77558 0.00000 0.00000 0.00233 0.00233 1.77791 A29 1.75373 0.00002 0.00000 0.00126 0.00126 1.75500 A30 1.68446 -0.00007 0.00000 -0.00035 -0.00034 1.68411 A31 1.57661 0.00001 0.00000 0.00324 0.00324 1.57985 A32 1.49290 0.00002 0.00000 -0.00041 -0.00041 1.49249 A33 2.14169 -0.00005 0.00000 0.00015 0.00015 2.14184 A34 2.07756 0.00006 0.00000 -0.00091 -0.00091 2.07665 A35 2.07594 -0.00010 0.00000 -0.00137 -0.00137 2.07457 A36 1.98616 0.00007 0.00000 0.00044 0.00044 1.98660 D1 -2.87218 -0.00004 0.00000 0.00114 0.00114 -2.87104 D2 -0.31529 0.00004 0.00000 -0.00052 -0.00052 -0.31582 D3 1.59107 0.00003 0.00000 0.00144 0.00144 1.59251 D4 1.17043 0.00005 0.00000 0.00108 0.00108 1.17151 D5 0.62349 -0.00004 0.00000 0.00160 0.00160 0.62509 D6 -3.10280 0.00004 0.00000 -0.00007 -0.00007 -3.10287 D7 -1.19644 0.00003 0.00000 0.00190 0.00190 -1.19454 D8 -1.61708 0.00005 0.00000 0.00153 0.00153 -1.61555 D9 0.31829 -0.00010 0.00000 -0.00317 -0.00317 0.31512 D10 2.87487 -0.00003 0.00000 -0.00396 -0.00396 2.87091 D11 -1.58964 0.00001 0.00000 -0.00316 -0.00316 -1.59280 D12 3.10570 -0.00009 0.00000 -0.00349 -0.00349 3.10221 D13 -0.62090 -0.00002 0.00000 -0.00428 -0.00428 -0.62518 D14 1.19777 0.00002 0.00000 -0.00348 -0.00348 1.19429 D15 0.95883 -0.00005 0.00000 0.00059 0.00059 0.95942 D16 3.10297 -0.00001 0.00000 0.00156 0.00156 3.10453 D17 3.10353 -0.00001 0.00000 0.00125 0.00125 3.10478 D18 -1.03552 0.00002 0.00000 0.00222 0.00222 -1.03330 D19 -0.96303 0.00012 0.00000 0.00371 0.00371 -0.95931 D20 -3.10729 0.00005 0.00000 0.00341 0.00341 -3.10388 D21 1.15600 -0.00001 0.00000 0.00276 0.00276 1.15877 D22 -3.10829 0.00008 0.00000 0.00389 0.00389 -3.10440 D23 1.03064 0.00001 0.00000 0.00358 0.00358 1.03422 D24 -0.98926 -0.00004 0.00000 0.00294 0.00294 -0.98632 D25 1.58942 0.00004 0.00000 0.00206 0.00207 1.59149 D26 1.16858 0.00005 0.00000 0.00167 0.00167 1.17025 D27 -2.87313 0.00001 0.00000 0.00226 0.00226 -2.87087 D28 -0.31582 0.00002 0.00000 -0.00087 -0.00087 -0.31669 D29 -1.19777 0.00004 0.00000 0.00324 0.00324 -1.19453 D30 -1.61862 0.00005 0.00000 0.00285 0.00285 -1.61577 D31 0.62287 0.00001 0.00000 0.00344 0.00344 0.62630 D32 -3.10301 0.00002 0.00000 0.00030 0.00031 -3.10270 D33 -1.58709 -0.00008 0.00000 -0.00444 -0.00444 -1.59153 D34 -1.16723 -0.00006 0.00000 -0.00311 -0.00311 -1.17034 D35 0.31769 -0.00003 0.00000 -0.00174 -0.00174 0.31594 D36 2.87548 0.00004 0.00000 -0.00499 -0.00499 2.87050 D37 1.20011 -0.00008 0.00000 -0.00563 -0.00563 1.19449 D38 1.61998 -0.00006 0.00000 -0.00430 -0.00430 1.61567 D39 3.10489 -0.00004 0.00000 -0.00293 -0.00293 3.10196 D40 -0.62050 0.00004 0.00000 -0.00618 -0.00617 -0.62667 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.007070 0.001800 NO RMS Displacement 0.002278 0.001200 NO Predicted change in Energy=-6.213922D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031827 0.537578 0.599476 2 1 0 -0.089227 1.611516 0.569637 3 6 0 -1.192247 -0.188570 0.362462 4 1 0 -1.217290 -1.228339 0.631260 5 6 0 1.214931 -0.057196 0.451544 6 1 0 2.098334 0.537454 0.605623 7 1 0 1.333248 -1.089083 0.725624 8 1 0 -2.144062 0.305689 0.449203 9 6 0 0.143505 -1.068959 -1.783812 10 1 0 0.200924 -2.142852 -1.752967 11 6 0 -1.103107 -0.473908 -1.635537 12 1 0 -1.220993 0.557743 -1.910740 13 6 0 1.303903 -0.342693 -1.547039 14 1 0 2.255430 -0.837572 -1.633257 15 1 0 1.329337 0.696670 -1.817193 16 1 0 -1.986606 -1.068355 -1.789825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075884 0.000000 3 C 1.389259 2.121293 0.000000 4 H 2.127157 3.056322 1.074244 0.000000 5 C 1.389261 2.121172 2.412406 2.705471 0.000000 6 H 2.130170 2.437279 3.378485 3.756601 1.075988 7 H 2.127291 3.056304 2.705722 2.556079 1.074201 8 H 2.130233 2.437629 1.075996 1.801470 3.378539 9 C 2.879542 3.574609 2.676903 2.776642 2.677393 10 H 3.573915 4.424246 3.199247 2.920994 3.199694 11 C 2.676944 3.199959 2.020239 2.391772 3.146881 12 H 2.777717 2.922944 2.392751 3.106746 3.448516 13 C 2.677047 3.200009 3.146540 3.447575 2.020832 14 H 3.479609 4.043290 4.036159 4.164195 2.457239 15 H 2.778195 2.923393 3.448613 4.023170 2.393444 16 H 3.479791 4.043367 2.457106 2.545407 4.036833 6 7 8 9 10 6 H 0.000000 7 H 1.801493 0.000000 8 H 4.251600 3.756791 0.000000 9 C 3.480131 2.777258 3.479795 0.000000 10 H 4.043161 2.921644 4.042755 1.075870 0.000000 11 C 4.036691 3.448093 2.457133 1.389285 2.121240 12 H 4.165384 4.023257 2.546551 2.126999 3.056134 13 C 2.457586 2.392270 4.036563 1.389261 2.121213 14 H 2.632102 2.545192 4.999921 2.129890 2.437023 15 H 2.546908 3.107225 4.165803 2.127147 3.056195 16 H 5.000353 4.165254 2.631737 2.130120 2.437456 11 12 13 14 15 11 C 0.000000 12 H 1.074215 0.000000 13 C 2.412208 2.705210 0.000000 14 H 3.378169 3.756250 1.075984 0.000000 15 H 2.705557 2.555824 1.074200 1.801494 0.000000 16 H 1.075984 1.801382 3.378310 4.251193 3.756533 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 1.412745 0.002260 -0.277553 2 1 0 1.804899 0.002844 -1.279422 3 6 0 0.975027 1.207692 0.256657 4 1 0 0.820415 1.279108 1.317315 5 6 0 0.979295 -1.204710 0.256665 6 1 0 1.304500 -2.123699 -0.198802 7 1 0 0.824938 -1.276967 1.317259 8 1 0 1.297421 2.127895 -0.198376 9 6 0 -1.412764 -0.002193 0.277642 10 1 0 -1.803976 -0.002834 1.279864 11 6 0 -0.978899 1.204605 -0.256691 12 1 0 -0.825690 1.276484 -1.317492 13 6 0 -0.975221 -1.207600 -0.256771 14 1 0 -1.297360 -2.127501 0.199026 15 1 0 -0.822035 -1.279337 -1.317569 16 1 0 -1.304214 2.123686 0.198503 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909690 4.0328693 2.4713529 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7529689962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3RD YEAR COMPUTATIONAL\ALLYL FRAGMENT\test.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000050 0.000516 0.003177 Ang= 0.37 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322183 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100766 0.000083811 -0.000058166 2 1 -0.000010507 -0.000022611 -0.000002320 3 6 -0.000042145 -0.000099864 -0.000068903 4 1 -0.000016609 0.000000988 0.000020794 5 6 -0.000072267 0.000033544 -0.000021983 6 1 -0.000000260 -0.000001212 -0.000003291 7 1 0.000004745 -0.000026811 -0.000001447 8 1 0.000010409 0.000007836 -0.000002128 9 6 0.000060964 -0.000028328 0.000193799 10 1 0.000001332 0.000006635 -0.000015307 11 6 -0.000045626 0.000037077 -0.000062575 12 1 -0.000029626 0.000049231 0.000051508 13 6 0.000013605 -0.000121792 -0.000144297 14 1 0.000031810 0.000027967 0.000002134 15 1 0.000007877 0.000059485 0.000093527 16 1 -0.000014469 -0.000005955 0.000018657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193799 RMS 0.000056351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085085 RMS 0.000023659 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05589 0.01016 0.01124 0.01351 0.01449 Eigenvalues --- 0.02043 0.02274 0.02339 0.02760 0.02966 Eigenvalues --- 0.03227 0.03265 0.03397 0.04069 0.04873 Eigenvalues --- 0.06176 0.06916 0.07027 0.07232 0.08081 Eigenvalues --- 0.09181 0.10343 0.10719 0.11675 0.13641 Eigenvalues --- 0.14082 0.14543 0.16127 0.31405 0.32536 Eigenvalues --- 0.36076 0.36651 0.38638 0.39023 0.39661 Eigenvalues --- 0.40217 0.40291 0.40313 0.40496 0.42679 Eigenvalues --- 0.49311 0.53793 Eigenvectors required to have negative eigenvalues: R11 R6 A23 A9 D10 1 -0.49742 0.42578 -0.17554 -0.17053 -0.16138 D12 D13 D9 D5 D1 1 0.16004 -0.15200 0.15066 -0.14998 -0.14872 RFO step: Lambda0=5.902190025D-08 Lambda=-6.29250992D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033174 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03313 -0.00002 0.00000 -0.00007 -0.00007 2.03306 R2 2.62532 0.00006 0.00000 -0.00004 -0.00004 2.62528 R3 2.62532 -0.00003 0.00000 0.00006 0.00006 2.62539 R4 2.03003 0.00000 0.00000 0.00002 0.00002 2.03005 R5 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03332 R6 3.81770 -0.00005 0.00000 0.00034 0.00034 3.81804 R7 4.52164 -0.00003 0.00000 -0.00115 -0.00115 4.52050 R8 4.51979 0.00000 0.00000 0.00084 0.00084 4.52064 R9 2.03332 0.00000 0.00000 -0.00001 -0.00001 2.03331 R10 2.02995 0.00004 0.00000 0.00007 0.00007 2.03002 R11 3.81882 -0.00004 0.00000 -0.00094 -0.00094 3.81788 R12 4.52074 -0.00002 0.00000 0.00005 0.00005 4.52079 R13 2.03310 -0.00001 0.00000 -0.00001 -0.00001 2.03309 R14 2.62537 0.00009 0.00000 -0.00005 -0.00005 2.62532 R15 2.62532 -0.00001 0.00000 0.00008 0.00008 2.62541 R16 2.02997 0.00003 0.00000 0.00003 0.00003 2.03000 R17 2.03332 0.00001 0.00000 0.00003 0.00003 2.03335 R18 2.03332 0.00002 0.00000 0.00003 0.00003 2.03335 R19 2.02994 0.00003 0.00000 0.00007 0.00007 2.03002 A1 2.06286 -0.00001 0.00000 -0.00007 -0.00007 2.06279 A2 2.06266 0.00002 0.00000 0.00013 0.00013 2.06280 A3 2.10326 0.00000 0.00000 -0.00009 -0.00009 2.10318 A4 2.07453 0.00001 0.00000 0.00012 0.00012 2.07465 A5 2.07719 0.00000 0.00000 -0.00011 -0.00011 2.07708 A6 1.77797 -0.00002 0.00000 -0.00020 -0.00020 1.77777 A7 1.57988 -0.00001 0.00000 -0.00020 -0.00020 1.57969 A8 1.98648 -0.00001 0.00000 -0.00003 -0.00003 1.98645 A9 2.14044 0.00003 0.00000 0.00046 0.00046 2.14091 A10 1.75548 0.00000 0.00000 -0.00005 -0.00005 1.75543 A11 1.49340 -0.00002 0.00000 -0.00030 -0.00030 1.49311 A12 2.07710 0.00000 0.00000 -0.00024 -0.00024 2.07686 A13 2.07480 0.00001 0.00000 -0.00022 -0.00022 2.07458 A14 1.77757 0.00002 0.00000 0.00025 0.00025 1.77782 A15 1.98659 -0.00001 0.00000 -0.00008 -0.00008 1.98651 A16 1.75539 -0.00002 0.00000 0.00024 0.00024 1.75563 A17 2.06276 -0.00001 0.00000 -0.00002 -0.00002 2.06274 A18 2.06275 -0.00001 0.00000 -0.00002 -0.00002 2.06273 A19 2.10294 0.00003 0.00000 0.00040 0.00040 2.10334 A20 1.77791 -0.00002 0.00000 -0.00047 -0.00047 1.77744 A21 1.75546 -0.00001 0.00000 -0.00032 -0.00032 1.75514 A22 1.57968 -0.00001 0.00000 -0.00036 -0.00036 1.57933 A23 2.14182 -0.00001 0.00000 -0.00099 -0.00099 2.14083 A24 1.49316 -0.00001 0.00000 -0.00031 -0.00031 1.49285 A25 2.07427 0.00003 0.00000 0.00064 0.00064 2.07491 A26 2.07699 0.00001 0.00000 0.00015 0.00015 2.07713 A27 1.98639 -0.00002 0.00000 0.00014 0.00014 1.98652 A28 1.77791 -0.00003 0.00000 -0.00033 -0.00033 1.77758 A29 1.75500 0.00001 0.00000 0.00014 0.00014 1.75514 A30 1.68411 -0.00005 0.00000 -0.00079 -0.00079 1.68332 A31 1.57985 -0.00002 0.00000 -0.00025 -0.00025 1.57960 A32 1.49249 0.00001 0.00000 0.00019 0.00019 1.49268 A33 2.14184 -0.00004 0.00000 -0.00082 -0.00082 2.14102 A34 2.07665 0.00003 0.00000 0.00029 0.00029 2.07693 A35 2.07457 0.00002 0.00000 0.00048 0.00048 2.07504 A36 1.98660 -0.00002 0.00000 -0.00023 -0.00023 1.98637 D1 -2.87104 0.00002 0.00000 0.00010 0.00010 -2.87093 D2 -0.31582 0.00001 0.00000 0.00006 0.00006 -0.31575 D3 1.59251 -0.00001 0.00000 -0.00018 -0.00018 1.59233 D4 1.17151 -0.00002 0.00000 -0.00038 -0.00038 1.17113 D5 0.62509 0.00000 0.00000 0.00016 0.00016 0.62525 D6 -3.10287 -0.00001 0.00000 0.00012 0.00012 -3.10275 D7 -1.19454 -0.00002 0.00000 -0.00013 -0.00013 -1.19467 D8 -1.61555 -0.00004 0.00000 -0.00033 -0.00033 -1.61587 D9 0.31512 0.00000 0.00000 0.00068 0.00068 0.31580 D10 2.87091 -0.00001 0.00000 -0.00035 -0.00035 2.87056 D11 -1.59280 0.00001 0.00000 0.00032 0.00032 -1.59248 D12 3.10221 0.00001 0.00000 0.00059 0.00059 3.10280 D13 -0.62518 0.00000 0.00000 -0.00044 -0.00044 -0.62562 D14 1.19429 0.00002 0.00000 0.00023 0.00023 1.19452 D15 0.95942 0.00000 0.00000 0.00011 0.00011 0.95952 D16 3.10453 0.00000 0.00000 -0.00002 -0.00002 3.10450 D17 3.10478 -0.00001 0.00000 -0.00011 -0.00011 3.10467 D18 -1.03330 -0.00001 0.00000 -0.00024 -0.00024 -1.03353 D19 -0.95931 0.00001 0.00000 0.00014 0.00014 -0.95917 D20 -3.10388 -0.00002 0.00000 -0.00010 -0.00010 -3.10399 D21 1.15877 0.00001 0.00000 0.00031 0.00031 1.15907 D22 -3.10440 0.00001 0.00000 0.00022 0.00022 -3.10418 D23 1.03422 -0.00002 0.00000 -0.00002 -0.00002 1.03419 D24 -0.98632 0.00001 0.00000 0.00039 0.00039 -0.98593 D25 1.59149 0.00000 0.00000 0.00066 0.00066 1.59215 D26 1.17025 0.00000 0.00000 0.00075 0.00075 1.17099 D27 -2.87087 -0.00001 0.00000 -0.00043 -0.00043 -2.87130 D28 -0.31669 0.00002 0.00000 0.00130 0.00130 -0.31539 D29 -1.19453 -0.00002 0.00000 -0.00046 -0.00046 -1.19499 D30 -1.61577 -0.00003 0.00000 -0.00038 -0.00038 -1.61614 D31 0.62630 -0.00003 0.00000 -0.00156 -0.00156 0.62475 D32 -3.10270 0.00000 0.00000 0.00018 0.00018 -3.10253 D33 -1.59153 -0.00003 0.00000 -0.00073 -0.00073 -1.59226 D34 -1.17034 -0.00001 0.00000 -0.00072 -0.00072 -1.17106 D35 0.31594 -0.00002 0.00000 -0.00066 -0.00066 0.31528 D36 2.87050 0.00004 0.00000 0.00025 0.00025 2.87074 D37 1.19449 -0.00001 0.00000 0.00039 0.00039 1.19488 D38 1.61567 0.00001 0.00000 0.00040 0.00040 1.61607 D39 3.10196 0.00000 0.00000 0.00047 0.00047 3.10242 D40 -0.62667 0.00007 0.00000 0.00137 0.00137 -0.62530 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001459 0.001800 YES RMS Displacement 0.000332 0.001200 YES Predicted change in Energy=-2.850963D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,8) 1.076 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0202 -DE/DX = 0.0 ! ! R7 R(3,12) 2.3928 -DE/DX = 0.0 ! ! R8 R(4,11) 2.3918 -DE/DX = 0.0 ! ! R9 R(5,6) 1.076 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0742 -DE/DX = 0.0 ! ! R11 R(5,13) 2.0208 -DE/DX = 0.0 ! ! R12 R(7,13) 2.3923 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0001 ! ! R15 R(9,13) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R17 R(11,16) 1.076 -DE/DX = 0.0 ! ! R18 R(13,14) 1.076 -DE/DX = 0.0 ! ! R19 R(13,15) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1932 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.182 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.5081 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8617 -DE/DX = 0.0 ! ! A5 A(1,3,8) 119.0144 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8702 -DE/DX = 0.0 ! ! A7 A(1,3,12) 90.5206 -DE/DX = 0.0 ! ! A8 A(4,3,8) 113.8169 -DE/DX = 0.0 ! ! A9 A(4,3,12) 122.6384 -DE/DX = 0.0 ! ! A10 A(8,3,11) 100.5817 -DE/DX = 0.0 ! ! A11 A(8,3,12) 85.5658 -DE/DX = 0.0 ! ! A12 A(1,5,6) 119.0091 -DE/DX = 0.0 ! ! A13 A(1,5,7) 118.8773 -DE/DX = 0.0 ! ! A14 A(1,5,13) 101.8474 -DE/DX = 0.0 ! ! A15 A(6,5,7) 113.8234 -DE/DX = 0.0 ! ! A16 A(6,5,13) 100.5766 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.1874 -DE/DX = 0.0 ! ! A18 A(10,9,13) 118.1868 -DE/DX = 0.0 ! ! A19 A(11,9,13) 120.4898 -DE/DX = 0.0 ! ! A20 A(3,11,9) 101.867 -DE/DX = 0.0 ! ! A21 A(3,11,16) 100.5804 -DE/DX = 0.0 ! ! A22 A(4,11,9) 90.5091 -DE/DX = 0.0 ! ! A23 A(4,11,12) 122.7173 -DE/DX = 0.0 ! ! A24 A(4,11,16) 85.5515 -DE/DX = 0.0 ! ! A25 A(9,11,12) 118.847 -DE/DX = 0.0 ! ! A26 A(9,11,16) 119.0027 -DE/DX = 0.0 ! ! A27 A(12,11,16) 113.8117 -DE/DX = 0.0 ! ! A28 A(5,13,9) 101.8667 -DE/DX = 0.0 ! ! A29 A(5,13,14) 100.5539 -DE/DX = 0.0 ! ! A30 A(5,13,15) 96.4924 -DE/DX = -0.0001 ! ! A31 A(7,13,9) 90.5186 -DE/DX = 0.0 ! ! A32 A(7,13,14) 85.5136 -DE/DX = 0.0 ! ! A33 A(7,13,15) 122.7184 -DE/DX = 0.0 ! ! A34 A(9,13,14) 118.9832 -DE/DX = 0.0 ! ! A35 A(9,13,15) 118.864 -DE/DX = 0.0 ! ! A36 A(14,13,15) 113.8238 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -164.4983 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -18.0949 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.2443 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) 67.1226 -DE/DX = 0.0 ! ! D5 D(5,1,3,4) 35.8152 -DE/DX = 0.0 ! ! D6 D(5,1,3,8) -177.7815 -DE/DX = 0.0 ! ! D7 D(5,1,3,11) -68.4423 -DE/DX = 0.0 ! ! D8 D(5,1,3,12) -92.564 -DE/DX = 0.0 ! ! D9 D(2,1,5,6) 18.055 -DE/DX = 0.0 ! ! D10 D(2,1,5,7) 164.4912 -DE/DX = 0.0 ! ! D11 D(2,1,5,13) -91.2607 -DE/DX = 0.0 ! ! D12 D(3,1,5,6) 177.7438 -DE/DX = 0.0 ! ! D13 D(3,1,5,7) -35.8201 -DE/DX = 0.0 ! ! D14 D(3,1,5,13) 68.428 -DE/DX = 0.0 ! ! D15 D(1,3,11,9) 54.9706 -DE/DX = 0.0 ! ! D16 D(1,3,11,16) 177.8763 -DE/DX = 0.0 ! ! D17 D(8,3,11,9) 177.8907 -DE/DX = 0.0 ! ! D18 D(8,3,11,16) -59.2035 -DE/DX = 0.0 ! ! D19 D(1,5,13,9) -54.9646 -DE/DX = 0.0 ! ! D20 D(1,5,13,14) -177.8393 -DE/DX = 0.0 ! ! D21 D(1,5,13,15) 66.3925 -DE/DX = 0.0 ! ! D22 D(6,5,13,9) -177.8689 -DE/DX = 0.0 ! ! D23 D(6,5,13,14) 59.2564 -DE/DX = 0.0 ! ! D24 D(6,5,13,15) -56.5118 -DE/DX = 0.0 ! ! D25 D(10,9,11,3) 91.1855 -DE/DX = 0.0 ! ! D26 D(10,9,11,4) 67.0501 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) -164.4887 -DE/DX = 0.0 ! ! D28 D(10,9,11,16) -18.1451 -DE/DX = 0.0 ! ! D29 D(13,9,11,3) -68.4413 -DE/DX = 0.0 ! ! D30 D(13,9,11,4) -92.5767 -DE/DX = 0.0 ! ! D31 D(13,9,11,12) 35.8845 -DE/DX = 0.0 ! ! D32 D(13,9,11,16) -177.7719 -DE/DX = 0.0 ! ! D33 D(10,9,13,5) -91.1878 -DE/DX = 0.0 ! ! D34 D(10,9,13,7) -67.0556 -DE/DX = 0.0 ! ! D35 D(10,9,13,14) 18.1021 -DE/DX = 0.0 ! ! D36 D(10,9,13,15) 164.4675 -DE/DX = 0.0 ! ! D37 D(11,9,13,5) 68.4391 -DE/DX = 0.0 ! ! D38 D(11,9,13,7) 92.5713 -DE/DX = 0.0 ! ! D39 D(11,9,13,14) 177.7291 -DE/DX = 0.0 ! ! D40 D(11,9,13,15) -35.9056 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031827 0.537578 0.599476 2 1 0 -0.089227 1.611516 0.569637 3 6 0 -1.192247 -0.188570 0.362462 4 1 0 -1.217290 -1.228339 0.631260 5 6 0 1.214931 -0.057196 0.451544 6 1 0 2.098334 0.537454 0.605623 7 1 0 1.333248 -1.089083 0.725624 8 1 0 -2.144062 0.305689 0.449203 9 6 0 0.143505 -1.068959 -1.783812 10 1 0 0.200924 -2.142852 -1.752967 11 6 0 -1.103107 -0.473908 -1.635537 12 1 0 -1.220993 0.557743 -1.910740 13 6 0 1.303903 -0.342693 -1.547039 14 1 0 2.255430 -0.837572 -1.633257 15 1 0 1.329337 0.696670 -1.817193 16 1 0 -1.986606 -1.068355 -1.789825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075884 0.000000 3 C 1.389259 2.121293 0.000000 4 H 2.127157 3.056322 1.074244 0.000000 5 C 1.389261 2.121172 2.412406 2.705471 0.000000 6 H 2.130170 2.437279 3.378485 3.756601 1.075988 7 H 2.127291 3.056304 2.705722 2.556079 1.074201 8 H 2.130233 2.437629 1.075996 1.801470 3.378539 9 C 2.879542 3.574609 2.676903 2.776642 2.677393 10 H 3.573915 4.424246 3.199247 2.920994 3.199694 11 C 2.676944 3.199959 2.020239 2.391772 3.146881 12 H 2.777717 2.922944 2.392751 3.106746 3.448516 13 C 2.677047 3.200009 3.146540 3.447575 2.020832 14 H 3.479609 4.043290 4.036159 4.164195 2.457239 15 H 2.778195 2.923393 3.448613 4.023170 2.393444 16 H 3.479791 4.043367 2.457106 2.545407 4.036833 6 7 8 9 10 6 H 0.000000 7 H 1.801493 0.000000 8 H 4.251600 3.756791 0.000000 9 C 3.480131 2.777258 3.479795 0.000000 10 H 4.043161 2.921644 4.042755 1.075870 0.000000 11 C 4.036691 3.448093 2.457133 1.389285 2.121240 12 H 4.165384 4.023257 2.546551 2.126999 3.056134 13 C 2.457586 2.392270 4.036563 1.389261 2.121213 14 H 2.632102 2.545192 4.999921 2.129890 2.437023 15 H 2.546908 3.107225 4.165803 2.127147 3.056195 16 H 5.000353 4.165254 2.631737 2.130120 2.437456 11 12 13 14 15 11 C 0.000000 12 H 1.074215 0.000000 13 C 2.412208 2.705210 0.000000 14 H 3.378169 3.756250 1.075984 0.000000 15 H 2.705557 2.555824 1.074200 1.801494 0.000000 16 H 1.075984 1.801382 3.378310 4.251193 3.756533 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 1.412745 0.002260 -0.277553 2 1 0 1.804899 0.002844 -1.279422 3 6 0 0.975027 1.207692 0.256657 4 1 0 0.820415 1.279108 1.317315 5 6 0 0.979295 -1.204710 0.256665 6 1 0 1.304500 -2.123699 -0.198802 7 1 0 0.824938 -1.276967 1.317259 8 1 0 1.297421 2.127895 -0.198376 9 6 0 -1.412764 -0.002193 0.277642 10 1 0 -1.803976 -0.002834 1.279864 11 6 0 -0.978899 1.204605 -0.256691 12 1 0 -0.825690 1.276484 -1.317492 13 6 0 -0.975221 -1.207600 -0.256771 14 1 0 -1.297360 -2.127501 0.199026 15 1 0 -0.822035 -1.279337 -1.317569 16 1 0 -1.304214 2.123686 0.198503 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909690 4.0328693 2.4713529 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15038 Alpha occ. eigenvalues -- -11.15032 -1.10053 -1.03228 -0.95521 -0.87206 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65470 -0.63083 -0.60681 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50791 -0.50757 -0.50298 Alpha occ. eigenvalues -- -0.47897 -0.33714 -0.28107 Alpha virt. eigenvalues -- 0.14411 0.20676 0.28003 0.28798 0.30975 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34109 0.37756 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38824 0.41868 0.53023 0.53983 Alpha virt. eigenvalues -- 0.57304 0.57354 0.87998 0.88840 0.89364 Alpha virt. eigenvalues -- 0.93600 0.97950 0.98263 1.06965 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09171 1.12123 1.14698 1.20026 Alpha virt. eigenvalues -- 1.26122 1.28950 1.29574 1.31543 1.33173 Alpha virt. eigenvalues -- 1.34292 1.38372 1.40625 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45961 1.48847 1.61263 1.62712 1.67690 Alpha virt. eigenvalues -- 1.77714 1.95840 2.00044 2.28248 2.30788 Alpha virt. eigenvalues -- 2.75400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303598 0.407676 0.438291 -0.049758 0.438543 -0.044485 2 H 0.407676 0.468739 -0.042373 0.002275 -0.042386 -0.002379 3 C 0.438291 -0.042373 5.373108 0.397079 -0.112809 0.003384 4 H -0.049758 0.002275 0.397079 0.474447 0.000557 -0.000042 5 C 0.438543 -0.042386 -0.112809 0.000557 5.372861 0.387646 6 H -0.044485 -0.002379 0.003384 -0.000042 0.387646 0.471736 7 H -0.049737 0.002275 0.000558 0.001855 0.397082 -0.024079 8 H -0.044462 -0.002378 0.387649 -0.024073 0.003384 -0.000062 9 C -0.052586 0.000010 -0.055824 -0.006390 -0.055721 0.001081 10 H 0.000009 0.000004 0.000215 0.000399 0.000218 -0.000016 11 C -0.055773 0.000215 0.093529 -0.021039 -0.018448 0.000187 12 H -0.006373 0.000397 -0.020982 0.000959 0.000460 -0.000011 13 C -0.055734 0.000217 -0.018466 0.000461 0.093244 -0.010521 14 H 0.001082 -0.000016 0.000187 -0.000011 -0.010555 -0.000291 15 H -0.006370 0.000395 0.000459 -0.000005 -0.020925 -0.000559 16 H 0.001083 -0.000016 -0.010577 -0.000564 0.000187 0.000000 7 8 9 10 11 12 1 C -0.049737 -0.044462 -0.052586 0.000009 -0.055773 -0.006373 2 H 0.002275 -0.002378 0.000010 0.000004 0.000215 0.000397 3 C 0.000558 0.387649 -0.055824 0.000215 0.093529 -0.020982 4 H 0.001855 -0.024073 -0.006390 0.000399 -0.021039 0.000959 5 C 0.397082 0.003384 -0.055721 0.000218 -0.018448 0.000460 6 H -0.024079 -0.000062 0.001081 -0.000016 0.000187 -0.000011 7 H 0.474378 -0.000042 -0.006381 0.000397 0.000460 -0.000005 8 H -0.000042 0.471727 0.001083 -0.000016 -0.010557 -0.000562 9 C -0.006381 0.001083 5.303728 0.407694 0.438283 -0.049767 10 H 0.000397 -0.000016 0.407694 0.468853 -0.042409 0.002278 11 C 0.000460 -0.010557 0.438283 -0.042409 5.373218 0.397050 12 H -0.000005 -0.000562 -0.049767 0.002278 0.397050 0.474478 13 C -0.020992 0.000187 0.438576 -0.042402 -0.112924 0.000548 14 H -0.000563 0.000000 -0.044521 -0.002385 0.003392 -0.000042 15 H 0.000955 -0.000011 -0.049743 0.002277 0.000545 0.001859 16 H -0.000011 -0.000291 -0.044471 -0.002381 0.387637 -0.024084 13 14 15 16 1 C -0.055734 0.001082 -0.006370 0.001083 2 H 0.000217 -0.000016 0.000395 -0.000016 3 C -0.018466 0.000187 0.000459 -0.010577 4 H 0.000461 -0.000011 -0.000005 -0.000564 5 C 0.093244 -0.010555 -0.020925 0.000187 6 H -0.010521 -0.000291 -0.000559 0.000000 7 H -0.020992 -0.000563 0.000955 -0.000011 8 H 0.000187 0.000000 -0.000011 -0.000291 9 C 0.438576 -0.044521 -0.049743 -0.044471 10 H -0.042402 -0.002385 0.002277 -0.002381 11 C -0.112924 0.003392 0.000545 0.387637 12 H 0.000548 -0.000042 0.001859 -0.024084 13 C 5.373027 0.387633 0.397065 0.003389 14 H 0.387633 0.471853 -0.024082 -0.000062 15 H 0.397065 -0.024082 0.474398 -0.000042 16 H 0.003389 -0.000062 -0.000042 0.471811 Mulliken charges: 1 1 C -0.225004 2 H 0.207346 3 C -0.433429 4 H 0.223847 5 C -0.433337 6 H 0.218413 7 H 0.223851 8 H 0.218424 9 C -0.225052 10 H 0.207264 11 C -0.433367 12 H 0.223795 13 C -0.433308 14 H 0.218382 15 H 0.223783 16 H 0.218393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017658 3 C 0.008842 5 C 0.008927 9 C -0.017788 11 C 0.008820 13 C 0.008857 Electronic spatial extent (au): = 569.9315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0003 Z= -0.0002 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3728 YY= -35.6436 ZZ= -36.8765 XY= -0.0151 XZ= -2.0230 YZ= -0.0036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4085 YY= 3.3207 ZZ= 2.0878 XY= -0.0151 XZ= -2.0230 YZ= -0.0036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0112 YYY= 0.0009 ZZZ= -0.0011 XYY= 0.0026 XXY= 0.0013 XXZ= -0.0099 XZZ= -0.0052 YZZ= -0.0036 YYZ= 0.0012 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7354 YYYY= -308.2195 ZZZZ= -86.4906 XXXY= -0.1028 XXXZ= -13.2305 YYYX= -0.0356 YYYZ= -0.0211 ZZZX= -2.6467 ZZZY= -0.0041 XXYY= -111.4900 XXZZ= -73.4716 YYZZ= -68.8227 XXYZ= -0.0079 YYXZ= -4.0234 ZZXY= -0.0029 N-N= 2.317529689962D+02 E-N=-1.001846679546D+03 KE= 2.312267227963D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP65|FTS|RHF|3-21G|C6H10|AH4011|23-Oct-201 3|0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||lololo lollame||0,1|C,-0.0318270052,0.5375779511,0.5994763951|H,-0.089226846, 1.6115156821,0.5696374155|C,-1.1922472149,-0.1885698608,0.362462006|H, -1.2172902215,-1.2283394694,0.6312603299|C,1.2149310039,-0.0571960027, 0.4515444999|H,2.0983341274,0.537453653,0.6056225977|H,1.3332475698,-1 .0890826314,0.7256242728|H,-2.1440619466,0.3056890872,0.4492031075|C,0 .1435051109,-1.0689586554,-1.7838118051|H,0.2009237132,-2.1428523067,- 1.7529667466|C,-1.1031070779,-0.4739083763,-1.6355368995|H,-1.22099295 57,0.5577430125,-1.9107401434|C,1.3039030593,-0.3426927665,-1.54703902 52|H,2.2554296931,-0.8375722446,-1.633257403|H,1.3293370313,0.69667007 32,-1.8171929692|H,-1.9866059009,-1.0683546553,-1.7898254625||Version= EM64W-G09RevD.01|State=1-A|HF=-231.6193222|RMSD=5.812e-009|RMSF=5.635e -005|Dipole=0.0000856,0.0001935,0.0002273|Quadrupole=2.4539096,1.79021 43,-4.2441239,0.0717685,0.2995133,-0.9406888|PG=C01 [X(C6H10)]||@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 2 minutes 21.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 23 11:05:36 2013. 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=2,116=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 COMPUTATIONAL\ALLYL FRAGMENT\test.chk" ------------- lolololollame ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0318270052,0.5375779511,0.5994763951 H,0,-0.089226846,1.6115156821,0.5696374155 C,0,-1.1922472149,-0.1885698608,0.362462006 H,0,-1.2172902215,-1.2283394694,0.6312603299 C,0,1.2149310039,-0.0571960027,0.4515444999 H,0,2.0983341274,0.537453653,0.6056225977 H,0,1.3332475698,-1.0890826314,0.7256242728 H,0,-2.1440619466,0.3056890872,0.4492031075 C,0,0.1435051109,-1.0689586554,-1.7838118051 H,0,0.2009237132,-2.1428523067,-1.7529667466 C,0,-1.1031070779,-0.4739083763,-1.6355368995 H,0,-1.2209929557,0.5577430125,-1.9107401434 C,0,1.3039030593,-0.3426927665,-1.5470390252 H,0,2.2554296931,-0.8375722446,-1.633257403 H,0,1.3293370313,0.6966700732,-1.8171929692 H,0,-1.9866059009,-1.0683546553,-1.7898254625 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0202 calculate D2E/DX2 analytically ! ! R7 R(3,12) 2.3928 calculate D2E/DX2 analytically ! ! R8 R(4,11) 2.3918 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.076 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(5,13) 2.0208 calculate D2E/DX2 analytically ! ! R12 R(7,13) 2.3923 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.076 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.076 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1932 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.182 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.5081 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8617 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 119.0144 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8702 calculate D2E/DX2 analytically ! ! A7 A(1,3,12) 90.5206 calculate D2E/DX2 analytically ! ! A8 A(4,3,8) 113.8169 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 122.6384 calculate D2E/DX2 analytically ! ! A10 A(8,3,11) 100.5817 calculate D2E/DX2 analytically ! ! A11 A(8,3,12) 85.5658 calculate D2E/DX2 analytically ! ! A12 A(1,5,6) 119.0091 calculate D2E/DX2 analytically ! ! A13 A(1,5,7) 118.8773 calculate D2E/DX2 analytically ! ! A14 A(1,5,13) 101.8474 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 113.8234 calculate D2E/DX2 analytically ! ! A16 A(6,5,13) 100.5766 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 118.1874 calculate D2E/DX2 analytically ! ! A18 A(10,9,13) 118.1868 calculate D2E/DX2 analytically ! ! A19 A(11,9,13) 120.4898 calculate D2E/DX2 analytically ! ! A20 A(3,11,9) 101.867 calculate D2E/DX2 analytically ! ! A21 A(3,11,16) 100.5804 calculate D2E/DX2 analytically ! ! A22 A(4,11,9) 90.5091 calculate D2E/DX2 analytically ! ! A23 A(4,11,12) 122.7173 calculate D2E/DX2 analytically ! ! A24 A(4,11,16) 85.5515 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 118.847 calculate D2E/DX2 analytically ! ! A26 A(9,11,16) 119.0027 calculate D2E/DX2 analytically ! ! A27 A(12,11,16) 113.8117 calculate D2E/DX2 analytically ! ! A28 A(5,13,9) 101.8667 calculate D2E/DX2 analytically ! ! A29 A(5,13,14) 100.5539 calculate D2E/DX2 analytically ! ! A30 A(5,13,15) 96.4924 calculate D2E/DX2 analytically ! ! A31 A(7,13,9) 90.5186 calculate D2E/DX2 analytically ! ! A32 A(7,13,14) 85.5136 calculate D2E/DX2 analytically ! ! A33 A(7,13,15) 122.7184 calculate D2E/DX2 analytically ! ! A34 A(9,13,14) 118.9832 calculate D2E/DX2 analytically ! ! A35 A(9,13,15) 118.864 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 113.8238 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -164.4983 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) -18.0949 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 91.2443 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) 67.1226 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,4) 35.8152 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,8) -177.7815 calculate D2E/DX2 analytically ! ! D7 D(5,1,3,11) -68.4423 calculate D2E/DX2 analytically ! ! D8 D(5,1,3,12) -92.564 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,6) 18.055 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,7) 164.4912 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,13) -91.2607 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,6) 177.7438 calculate D2E/DX2 analytically ! ! D13 D(3,1,5,7) -35.8201 calculate D2E/DX2 analytically ! ! D14 D(3,1,5,13) 68.428 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,9) 54.9706 calculate D2E/DX2 analytically ! ! D16 D(1,3,11,16) 177.8763 calculate D2E/DX2 analytically ! ! D17 D(8,3,11,9) 177.8907 calculate D2E/DX2 analytically ! ! D18 D(8,3,11,16) -59.2035 calculate D2E/DX2 analytically ! ! D19 D(1,5,13,9) -54.9646 calculate D2E/DX2 analytically ! ! D20 D(1,5,13,14) -177.8393 calculate D2E/DX2 analytically ! ! D21 D(1,5,13,15) 66.3925 calculate D2E/DX2 analytically ! ! D22 D(6,5,13,9) -177.8689 calculate D2E/DX2 analytically ! ! D23 D(6,5,13,14) 59.2564 calculate D2E/DX2 analytically ! ! D24 D(6,5,13,15) -56.5118 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,3) 91.1855 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,4) 67.0501 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) -164.4887 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,16) -18.1451 calculate D2E/DX2 analytically ! ! D29 D(13,9,11,3) -68.4413 calculate D2E/DX2 analytically ! ! D30 D(13,9,11,4) -92.5767 calculate D2E/DX2 analytically ! ! D31 D(13,9,11,12) 35.8845 calculate D2E/DX2 analytically ! ! D32 D(13,9,11,16) -177.7719 calculate D2E/DX2 analytically ! ! D33 D(10,9,13,5) -91.1878 calculate D2E/DX2 analytically ! ! D34 D(10,9,13,7) -67.0556 calculate D2E/DX2 analytically ! ! D35 D(10,9,13,14) 18.1021 calculate D2E/DX2 analytically ! ! D36 D(10,9,13,15) 164.4675 calculate D2E/DX2 analytically ! ! D37 D(11,9,13,5) 68.4391 calculate D2E/DX2 analytically ! ! D38 D(11,9,13,7) 92.5713 calculate D2E/DX2 analytically ! ! D39 D(11,9,13,14) 177.7291 calculate D2E/DX2 analytically ! ! D40 D(11,9,13,15) -35.9056 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031827 0.537578 0.599476 2 1 0 -0.089227 1.611516 0.569637 3 6 0 -1.192247 -0.188570 0.362462 4 1 0 -1.217290 -1.228339 0.631260 5 6 0 1.214931 -0.057196 0.451544 6 1 0 2.098334 0.537454 0.605623 7 1 0 1.333248 -1.089083 0.725624 8 1 0 -2.144062 0.305689 0.449203 9 6 0 0.143505 -1.068959 -1.783812 10 1 0 0.200924 -2.142852 -1.752967 11 6 0 -1.103107 -0.473908 -1.635537 12 1 0 -1.220993 0.557743 -1.910740 13 6 0 1.303903 -0.342693 -1.547039 14 1 0 2.255430 -0.837572 -1.633257 15 1 0 1.329337 0.696670 -1.817193 16 1 0 -1.986606 -1.068355 -1.789825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075884 0.000000 3 C 1.389259 2.121293 0.000000 4 H 2.127157 3.056322 1.074244 0.000000 5 C 1.389261 2.121172 2.412406 2.705471 0.000000 6 H 2.130170 2.437279 3.378485 3.756601 1.075988 7 H 2.127291 3.056304 2.705722 2.556079 1.074201 8 H 2.130233 2.437629 1.075996 1.801470 3.378539 9 C 2.879542 3.574609 2.676903 2.776642 2.677393 10 H 3.573915 4.424246 3.199247 2.920994 3.199694 11 C 2.676944 3.199959 2.020239 2.391772 3.146881 12 H 2.777717 2.922944 2.392751 3.106746 3.448516 13 C 2.677047 3.200009 3.146540 3.447575 2.020832 14 H 3.479609 4.043290 4.036159 4.164195 2.457239 15 H 2.778195 2.923393 3.448613 4.023170 2.393444 16 H 3.479791 4.043367 2.457106 2.545407 4.036833 6 7 8 9 10 6 H 0.000000 7 H 1.801493 0.000000 8 H 4.251600 3.756791 0.000000 9 C 3.480131 2.777258 3.479795 0.000000 10 H 4.043161 2.921644 4.042755 1.075870 0.000000 11 C 4.036691 3.448093 2.457133 1.389285 2.121240 12 H 4.165384 4.023257 2.546551 2.126999 3.056134 13 C 2.457586 2.392270 4.036563 1.389261 2.121213 14 H 2.632102 2.545192 4.999921 2.129890 2.437023 15 H 2.546908 3.107225 4.165803 2.127147 3.056195 16 H 5.000353 4.165254 2.631737 2.130120 2.437456 11 12 13 14 15 11 C 0.000000 12 H 1.074215 0.000000 13 C 2.412208 2.705210 0.000000 14 H 3.378169 3.756250 1.075984 0.000000 15 H 2.705557 2.555824 1.074200 1.801494 0.000000 16 H 1.075984 1.801382 3.378310 4.251193 3.756533 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 1.412745 0.002260 -0.277553 2 1 0 1.804899 0.002844 -1.279422 3 6 0 0.975027 1.207692 0.256657 4 1 0 0.820415 1.279108 1.317315 5 6 0 0.979295 -1.204710 0.256665 6 1 0 1.304500 -2.123699 -0.198802 7 1 0 0.824938 -1.276967 1.317259 8 1 0 1.297421 2.127895 -0.198376 9 6 0 -1.412764 -0.002193 0.277642 10 1 0 -1.803976 -0.002834 1.279864 11 6 0 -0.978899 1.204605 -0.256691 12 1 0 -0.825690 1.276484 -1.317492 13 6 0 -0.975221 -1.207600 -0.256771 14 1 0 -1.297360 -2.127501 0.199026 15 1 0 -0.822035 -1.279337 -1.317569 16 1 0 -1.304214 2.123686 0.198503 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909690 4.0328693 2.4713529 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7529689962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3RD YEAR COMPUTATIONAL\ALLYL FRAGMENT\test.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322183 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.72D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.80D-08 6.72D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.12D-09 1.03D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.48D-10 2.96D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.43D-12 5.20D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.59D-14 7.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.89D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15038 Alpha occ. eigenvalues -- -11.15032 -1.10053 -1.03228 -0.95521 -0.87206 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65470 -0.63083 -0.60681 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50791 -0.50757 -0.50298 Alpha occ. eigenvalues -- -0.47897 -0.33714 -0.28107 Alpha virt. eigenvalues -- 0.14411 0.20676 0.28003 0.28798 0.30975 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34109 0.37756 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38824 0.41868 0.53023 0.53983 Alpha virt. eigenvalues -- 0.57304 0.57354 0.87998 0.88840 0.89364 Alpha virt. eigenvalues -- 0.93600 0.97950 0.98263 1.06965 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09171 1.12123 1.14698 1.20026 Alpha virt. eigenvalues -- 1.26122 1.28950 1.29574 1.31543 1.33173 Alpha virt. eigenvalues -- 1.34292 1.38372 1.40625 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45961 1.48847 1.61263 1.62712 1.67690 Alpha virt. eigenvalues -- 1.77714 1.95840 2.00044 2.28248 2.30788 Alpha virt. eigenvalues -- 2.75400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303598 0.407676 0.438291 -0.049758 0.438543 -0.044485 2 H 0.407676 0.468739 -0.042373 0.002275 -0.042386 -0.002379 3 C 0.438291 -0.042373 5.373108 0.397079 -0.112809 0.003384 4 H -0.049758 0.002275 0.397079 0.474447 0.000557 -0.000042 5 C 0.438543 -0.042386 -0.112809 0.000557 5.372861 0.387646 6 H -0.044485 -0.002379 0.003384 -0.000042 0.387646 0.471736 7 H -0.049737 0.002275 0.000558 0.001855 0.397082 -0.024079 8 H -0.044462 -0.002378 0.387649 -0.024073 0.003384 -0.000062 9 C -0.052586 0.000010 -0.055824 -0.006390 -0.055721 0.001081 10 H 0.000009 0.000004 0.000215 0.000399 0.000218 -0.000016 11 C -0.055773 0.000215 0.093529 -0.021039 -0.018448 0.000187 12 H -0.006373 0.000397 -0.020982 0.000959 0.000460 -0.000011 13 C -0.055734 0.000217 -0.018466 0.000461 0.093244 -0.010521 14 H 0.001082 -0.000016 0.000187 -0.000011 -0.010555 -0.000291 15 H -0.006370 0.000395 0.000459 -0.000005 -0.020925 -0.000559 16 H 0.001083 -0.000016 -0.010577 -0.000564 0.000187 0.000000 7 8 9 10 11 12 1 C -0.049737 -0.044462 -0.052586 0.000009 -0.055773 -0.006373 2 H 0.002275 -0.002378 0.000010 0.000004 0.000215 0.000397 3 C 0.000558 0.387649 -0.055824 0.000215 0.093529 -0.020982 4 H 0.001855 -0.024073 -0.006390 0.000399 -0.021039 0.000959 5 C 0.397082 0.003384 -0.055721 0.000218 -0.018448 0.000460 6 H -0.024079 -0.000062 0.001081 -0.000016 0.000187 -0.000011 7 H 0.474378 -0.000042 -0.006381 0.000397 0.000460 -0.000005 8 H -0.000042 0.471727 0.001083 -0.000016 -0.010557 -0.000562 9 C -0.006381 0.001083 5.303728 0.407694 0.438283 -0.049767 10 H 0.000397 -0.000016 0.407694 0.468853 -0.042409 0.002278 11 C 0.000460 -0.010557 0.438283 -0.042409 5.373218 0.397050 12 H -0.000005 -0.000562 -0.049767 0.002278 0.397050 0.474478 13 C -0.020992 0.000187 0.438576 -0.042402 -0.112924 0.000548 14 H -0.000563 0.000000 -0.044521 -0.002385 0.003392 -0.000042 15 H 0.000955 -0.000011 -0.049743 0.002277 0.000545 0.001859 16 H -0.000011 -0.000291 -0.044471 -0.002381 0.387637 -0.024084 13 14 15 16 1 C -0.055734 0.001082 -0.006370 0.001083 2 H 0.000217 -0.000016 0.000395 -0.000016 3 C -0.018466 0.000187 0.000459 -0.010577 4 H 0.000461 -0.000011 -0.000005 -0.000564 5 C 0.093244 -0.010555 -0.020925 0.000187 6 H -0.010521 -0.000291 -0.000559 0.000000 7 H -0.020992 -0.000563 0.000955 -0.000011 8 H 0.000187 0.000000 -0.000011 -0.000291 9 C 0.438576 -0.044521 -0.049743 -0.044471 10 H -0.042402 -0.002385 0.002277 -0.002381 11 C -0.112924 0.003392 0.000545 0.387637 12 H 0.000548 -0.000042 0.001859 -0.024084 13 C 5.373027 0.387633 0.397065 0.003389 14 H 0.387633 0.471853 -0.024082 -0.000062 15 H 0.397065 -0.024082 0.474398 -0.000042 16 H 0.003389 -0.000062 -0.000042 0.471811 Mulliken charges: 1 1 C -0.225004 2 H 0.207346 3 C -0.433429 4 H 0.223847 5 C -0.433337 6 H 0.218413 7 H 0.223851 8 H 0.218424 9 C -0.225052 10 H 0.207264 11 C -0.433367 12 H 0.223795 13 C -0.433308 14 H 0.218382 15 H 0.223783 16 H 0.218393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017658 3 C 0.008842 5 C 0.008927 9 C -0.017788 11 C 0.008820 13 C 0.008857 APT charges: 1 1 C -0.212299 2 H 0.027447 3 C 0.084027 4 H -0.009728 5 C 0.084125 6 H 0.018068 7 H -0.009683 8 H 0.018032 9 C -0.212690 10 H 0.027439 11 C 0.084526 12 H -0.009791 13 C 0.084407 14 H 0.017954 15 H -0.009744 16 H 0.017910 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184853 3 C 0.092331 5 C 0.092510 9 C -0.185250 11 C 0.092645 13 C 0.092618 Electronic spatial extent (au): = 569.9315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0003 Z= -0.0002 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3728 YY= -35.6436 ZZ= -36.8765 XY= -0.0151 XZ= -2.0230 YZ= -0.0036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4085 YY= 3.3207 ZZ= 2.0878 XY= -0.0151 XZ= -2.0230 YZ= -0.0036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0112 YYY= 0.0009 ZZZ= -0.0011 XYY= 0.0026 XXY= 0.0013 XXZ= -0.0099 XZZ= -0.0052 YZZ= -0.0036 YYZ= 0.0012 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7354 YYYY= -308.2195 ZZZZ= -86.4906 XXXY= -0.1028 XXXZ= -13.2305 YYYX= -0.0356 YYYZ= -0.0211 ZZZX= -2.6467 ZZZY= -0.0041 XXYY= -111.4900 XXZZ= -73.4716 YYZZ= -68.8227 XXYZ= -0.0079 YYXZ= -4.0234 ZZXY= -0.0029 N-N= 2.317529689962D+02 E-N=-1.001846679659D+03 KE= 2.312267228352D+02 Exact polarizability: 64.174 -0.015 70.936 -5.804 -0.010 49.764 Approx polarizability: 63.885 -0.013 69.187 -7.398 -0.013 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8365 -6.5271 -0.0007 -0.0004 0.0001 3.5865 Low frequencies --- 4.9086 209.4080 395.7972 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0506587 2.5587953 0.4523681 Diagonal vibrational hyperpolarizability: 0.0972757 0.0301195 -0.0096141 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8365 209.4079 395.7972 Red. masses -- 9.8846 2.2186 6.7645 Frc consts -- 3.8953 0.0573 0.6244 IR Inten -- 5.8705 1.5728 0.0001 Raman Activ -- 0.0004 0.0000 16.8849 Depolar (P) -- 0.3499 0.7491 0.3843 Depolar (U) -- 0.5184 0.8566 0.5553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 2 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 3 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 4 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.15 -0.02 0.01 5 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 6 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 7 1 0.20 -0.04 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 8 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.24 0.01 0.02 9 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.03 11 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 12 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 13 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 14 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.24 -0.01 -0.02 15 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 16 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.1734 421.9589 496.9590 Red. masses -- 4.3748 1.9984 1.8037 Frc consts -- 0.4529 0.2096 0.2624 IR Inten -- 0.0009 6.3674 0.0000 Raman Activ -- 17.2115 0.0018 3.8755 Depolar (P) -- 0.7500 0.7354 0.5417 Depolar (U) -- 0.8571 0.8475 0.7027 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.01 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 5 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 6 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 7 1 -0.26 0.22 -0.05 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 8 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.03 -0.28 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.01 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.03 0.36 0.08 13 6 -0.20 -0.17 -0.04 -0.04 0.05 -0.06 0.00 -0.09 0.06 14 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 15 1 -0.26 -0.23 -0.05 -0.18 0.24 -0.09 -0.02 -0.36 0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 527.9534 574.6484 876.1498 Red. masses -- 1.5774 2.6379 1.6021 Frc consts -- 0.2590 0.5132 0.7246 IR Inten -- 1.2926 0.0000 171.1977 Raman Activ -- 0.0001 36.2328 0.0315 Depolar (P) -- 0.7084 0.7495 0.7136 Depolar (U) -- 0.8293 0.8568 0.8329 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.14 0.00 0.01 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.30 0.00 -0.17 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 4 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.13 0.03 0.03 5 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 6 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.34 -0.03 -0.11 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.13 -0.03 0.03 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.34 0.03 -0.10 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.16 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.35 0.00 -0.19 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.03 0.01 12 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.15 -0.03 0.03 13 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.03 0.01 14 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.38 0.03 -0.12 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.15 0.04 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.38 -0.03 -0.12 10 11 12 A A A Frequencies -- 876.6633 905.1814 909.4545 Red. masses -- 1.3916 1.1816 1.1448 Frc consts -- 0.6301 0.5704 0.5579 IR Inten -- 0.5583 30.2060 0.0212 Raman Activ -- 9.7342 0.0005 0.7400 Depolar (P) -- 0.7220 0.7057 0.7500 Depolar (U) -- 0.8385 0.8274 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.43 0.00 0.17 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.01 0.04 -0.02 0.02 0.04 0.01 -0.02 -0.02 0.04 4 1 -0.14 -0.06 -0.04 0.17 -0.03 0.05 0.29 0.19 0.07 5 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 0.02 -0.02 -0.04 6 1 0.33 -0.02 0.16 -0.43 -0.02 -0.17 0.20 -0.11 0.25 7 1 -0.14 0.06 -0.04 -0.17 -0.03 -0.05 -0.29 0.19 -0.07 8 1 0.33 0.02 0.16 0.42 -0.02 0.17 -0.20 -0.11 -0.25 9 6 0.10 0.00 0.05 0.00 -0.06 0.00 0.00 0.01 0.00 10 1 -0.40 0.00 -0.15 0.00 -0.11 0.00 0.00 -0.07 0.00 11 6 0.00 0.03 0.02 -0.02 0.04 -0.02 -0.02 0.03 0.04 12 1 0.13 -0.06 0.03 -0.19 -0.02 -0.05 0.28 -0.20 0.07 13 6 0.00 -0.03 0.02 0.02 0.04 0.02 0.02 0.03 -0.04 14 1 -0.29 -0.02 -0.15 0.41 -0.02 0.16 0.22 0.11 0.26 15 1 0.13 0.06 0.03 0.19 -0.02 0.05 -0.28 -0.20 -0.07 16 1 -0.29 0.02 -0.15 -0.41 -0.02 -0.16 -0.22 0.11 -0.26 13 14 15 A A A Frequencies -- 1019.0023 1087.1941 1097.1189 Red. masses -- 1.2974 1.9473 1.2734 Frc consts -- 0.7937 1.3561 0.9031 IR Inten -- 3.4979 0.0001 38.5153 Raman Activ -- 0.0001 36.4741 0.0001 Depolar (P) -- 0.2566 0.1280 0.3788 Depolar (U) -- 0.4083 0.2269 0.5495 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 3 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 4 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.24 0.08 0.05 5 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 6 1 -0.02 0.15 -0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 7 1 0.24 -0.29 0.10 0.03 0.09 0.01 0.25 -0.08 0.05 8 1 0.02 0.15 0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 9 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 11 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.24 -0.08 0.05 13 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 14 1 0.01 0.15 0.22 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 15 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 16 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.4424 1135.3905 1137.2335 Red. masses -- 1.0524 1.7022 1.0261 Frc consts -- 0.7605 1.2928 0.7819 IR Inten -- 0.0003 4.3267 2.7709 Raman Activ -- 3.5571 0.0001 0.0001 Depolar (P) -- 0.7500 0.6572 0.4037 Depolar (U) -- 0.8571 0.7932 0.5752 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 3 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.02 -0.01 -0.01 4 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 5 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 6 1 0.25 0.16 -0.10 0.32 0.27 -0.10 -0.23 -0.12 0.05 7 1 -0.22 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 8 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 11 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 12 1 0.23 0.25 0.02 -0.05 -0.02 -0.04 0.35 0.18 0.08 13 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 14 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 15 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 16 1 -0.26 -0.16 0.10 0.32 0.27 -0.10 -0.23 -0.12 0.05 19 20 21 A A A Frequencies -- 1164.9728 1221.8492 1247.2956 Red. masses -- 1.2570 1.1711 1.2331 Frc consts -- 1.0051 1.0301 1.1303 IR Inten -- 0.0002 0.0001 0.0006 Raman Activ -- 20.9882 12.6322 7.7196 Depolar (P) -- 0.6660 0.0862 0.7500 Depolar (U) -- 0.7995 0.1587 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 -0.19 0.00 -0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 3 6 -0.03 -0.06 -0.02 0.03 -0.03 -0.04 0.06 -0.01 0.02 4 1 0.16 0.00 0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 5 6 -0.03 0.06 -0.02 0.03 0.03 -0.04 -0.07 -0.02 -0.02 6 1 0.40 0.20 0.00 0.04 0.02 -0.01 0.35 0.07 0.09 7 1 0.16 0.01 0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 8 1 0.40 -0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 9 6 -0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 0.20 0.00 0.04 0.28 0.00 0.07 0.00 -0.01 0.00 11 6 0.03 -0.06 0.02 -0.03 -0.03 0.04 0.06 0.01 0.02 12 1 -0.16 -0.01 -0.01 0.44 -0.03 0.12 -0.33 -0.05 -0.05 13 6 0.03 0.06 0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 14 1 -0.40 0.20 0.00 -0.03 0.02 0.01 0.35 -0.06 0.09 15 1 -0.16 0.00 -0.01 0.43 0.03 0.12 0.33 -0.05 0.05 16 1 -0.40 -0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.07 -0.09 22 23 24 A A A Frequencies -- 1267.0561 1367.9139 1391.5955 Red. masses -- 1.3424 1.4596 1.8720 Frc consts -- 1.2698 1.6092 2.1359 IR Inten -- 6.1553 2.9534 0.0000 Raman Activ -- 0.0007 0.0001 23.8915 Depolar (P) -- 0.7336 0.1024 0.2110 Depolar (U) -- 0.8463 0.1857 0.3484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 -0.03 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 4 1 -0.40 0.08 -0.07 0.19 -0.19 -0.02 0.19 -0.39 -0.03 5 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 6 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 7 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 8 1 -0.23 -0.03 -0.14 0.14 -0.09 -0.02 -0.12 0.10 0.06 9 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 13 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 14 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 15 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 -0.19 0.39 0.03 16 1 -0.24 0.03 -0.14 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9499 1414.4607 1575.2732 Red. masses -- 1.3656 1.9617 1.4003 Frc consts -- 1.6041 2.3124 2.0473 IR Inten -- 0.0003 1.1723 4.9182 Raman Activ -- 26.0994 0.0066 0.0000 Depolar (P) -- 0.7500 0.7482 0.3122 Depolar (U) -- 0.8571 0.8560 0.4759 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 4 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 5 6 0.03 0.05 -0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 6 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 7 1 0.08 0.20 -0.04 0.12 0.38 -0.04 0.00 -0.14 -0.03 8 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 13 6 0.03 -0.05 -0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 14 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 15 1 0.08 -0.20 -0.04 0.12 -0.38 -0.04 0.00 -0.14 0.03 16 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9827 1677.7018 1679.4262 Red. masses -- 1.2438 1.4324 1.2231 Frc consts -- 1.8901 2.3755 2.0326 IR Inten -- 0.0000 0.1975 11.5256 Raman Activ -- 18.2995 0.0013 0.0021 Depolar (P) -- 0.7500 0.7151 0.7485 Depolar (U) -- 0.8571 0.8339 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 -0.02 0.01 0.07 0.03 -0.01 0.06 0.03 4 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 -0.07 -0.32 0.04 5 6 0.00 0.00 0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 6 1 0.07 0.19 -0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 7 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 -0.07 0.32 0.05 8 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 9 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 12 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 -0.08 0.33 0.05 13 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.06 0.03 14 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 15 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 31 32 33 A A A Frequencies -- 1680.6728 1731.9868 3299.2280 Red. masses -- 1.2186 2.5175 1.0606 Frc consts -- 2.0280 4.4495 6.8017 IR Inten -- 0.0015 0.0000 18.7701 Raman Activ -- 18.7582 3.3204 0.4047 Depolar (P) -- 0.7470 0.7500 0.7255 Depolar (U) -- 0.8552 0.8571 0.8409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 -0.27 3 6 0.01 -0.06 -0.03 -0.02 0.12 0.03 0.01 0.03 0.01 4 1 0.07 0.33 -0.05 -0.04 -0.32 0.06 0.05 -0.01 -0.29 5 6 0.01 0.06 -0.03 0.02 0.12 -0.03 0.00 -0.03 0.01 6 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 -0.10 0.29 0.15 7 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.04 0.01 -0.22 8 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.12 -0.35 0.18 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 11 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.01 -0.03 0.01 12 1 -0.07 0.32 0.05 -0.04 0.32 0.06 0.05 0.01 -0.28 13 6 -0.01 0.05 0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 14 1 0.06 -0.15 -0.32 -0.03 0.02 0.22 -0.10 -0.29 0.15 15 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 0.04 -0.01 -0.22 16 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.12 0.34 0.18 34 35 36 A A A Frequencies -- 3299.8049 3303.9726 3306.1729 Red. masses -- 1.0589 1.0637 1.0571 Frc consts -- 6.7932 6.8414 6.8079 IR Inten -- 0.1464 0.0199 42.2125 Raman Activ -- 48.4610 146.5884 0.0569 Depolar (P) -- 0.7498 0.2783 0.4984 Depolar (U) -- 0.8570 0.4354 0.6652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.01 0.00 0.02 -0.14 0.00 0.36 0.00 0.00 -0.01 3 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 1 0.05 -0.01 -0.30 -0.04 0.01 0.23 -0.05 0.01 0.33 5 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 6 1 0.12 -0.35 -0.18 0.10 -0.29 -0.15 -0.11 0.32 0.17 7 1 -0.06 -0.01 0.34 -0.04 -0.01 0.22 0.06 0.02 -0.34 8 1 -0.10 -0.30 0.15 0.10 0.29 -0.15 0.10 0.30 -0.16 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.01 0.00 0.03 0.15 0.00 -0.37 0.00 0.00 0.01 11 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 12 1 0.05 0.01 -0.29 0.04 0.01 -0.24 0.05 0.02 -0.33 13 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 14 1 0.12 0.35 -0.18 -0.10 -0.29 0.15 0.11 0.32 -0.17 15 1 -0.06 0.01 0.34 0.04 -0.01 -0.22 -0.06 0.02 0.34 16 1 -0.10 0.29 0.15 -0.11 0.30 0.16 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.7090 3319.3607 3372.6496 Red. masses -- 1.0876 1.0833 1.1146 Frc consts -- 7.0489 7.0323 7.4699 IR Inten -- 26.7262 0.0172 6.1956 Raman Activ -- 0.1972 322.4973 0.0598 Depolar (P) -- 0.1341 0.1385 0.5923 Depolar (U) -- 0.2365 0.2433 0.7439 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.59 -0.20 0.00 0.50 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 4 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 0.06 -0.03 -0.37 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 6 1 -0.03 0.08 0.04 -0.04 0.13 0.06 -0.10 0.29 0.14 7 1 0.04 0.01 -0.22 0.04 0.01 -0.26 -0.06 -0.03 0.36 8 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 0.10 0.30 -0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.22 0.00 0.56 0.21 0.00 -0.53 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 12 1 0.04 0.01 -0.21 -0.04 -0.02 0.27 -0.06 -0.03 0.36 13 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.04 14 1 -0.02 -0.07 0.04 0.04 0.13 -0.07 0.10 0.28 -0.14 15 1 0.04 -0.01 -0.21 -0.04 0.02 0.27 0.06 -0.03 -0.35 16 1 -0.02 0.07 0.04 0.04 -0.13 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.2569 3378.6516 3383.1528 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4944 7.4895 7.5001 IR Inten -- 0.0112 0.0251 43.2566 Raman Activ -- 124.2250 93.4489 0.0765 Depolar (P) -- 0.6469 0.7481 0.7349 Depolar (U) -- 0.7856 0.8559 0.8472 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 2 1 -0.06 0.00 0.16 -0.01 0.00 0.01 0.06 0.00 -0.16 3 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 4 1 -0.06 0.03 0.39 0.05 -0.02 -0.34 0.05 -0.03 -0.35 5 6 0.01 -0.02 -0.04 0.01 -0.02 -0.05 -0.01 0.02 0.04 6 1 -0.09 0.26 0.13 -0.10 0.30 0.14 0.09 -0.27 -0.13 7 1 -0.05 -0.03 0.32 -0.06 -0.03 0.40 0.06 0.03 -0.37 8 1 -0.10 -0.31 0.15 0.08 0.25 -0.12 0.09 0.26 -0.12 9 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 10 1 0.06 0.00 -0.15 0.01 0.00 -0.02 0.06 0.00 -0.16 11 6 -0.01 0.02 0.03 -0.01 0.02 0.05 -0.01 0.02 0.04 12 1 0.05 0.02 -0.29 0.06 0.03 -0.42 0.06 0.03 -0.36 13 6 -0.01 -0.02 0.05 0.01 0.02 -0.04 -0.01 -0.02 0.04 14 1 0.10 0.31 -0.15 -0.08 -0.24 0.11 0.09 0.28 -0.13 15 1 0.06 -0.03 -0.39 -0.05 0.02 0.33 0.06 -0.03 -0.38 16 1 0.08 -0.24 -0.12 0.11 -0.32 -0.15 0.09 -0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.10682 447.50798 730.26447 X 0.99990 -0.00100 -0.01381 Y 0.00100 1.00000 -0.00003 Z 0.01381 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19355 0.11861 Rotational constants (GHZ): 4.59097 4.03287 2.47135 1 imaginary frequencies ignored. Zero-point vibrational energy 400706.1 (Joules/Mol) 95.77105 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.29 569.46 603.10 607.10 715.01 (Kelvin) 759.61 826.79 1260.58 1261.32 1302.35 1308.50 1466.12 1564.23 1578.51 1593.36 1633.57 1636.22 1676.13 1757.97 1794.58 1823.01 1968.12 2002.19 2031.48 2035.09 2266.46 2310.65 2413.84 2416.32 2418.11 2491.94 4746.85 4747.68 4753.67 4756.84 4772.00 4775.81 4852.48 4860.55 4861.12 4867.60 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124114 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495208 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.851 73.266 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.889 7.782 Vibration 1 0.642 1.826 2.049 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.815823D-57 -57.088404 -131.450908 Total V=0 0.129473D+14 13.112180 30.191910 Vib (Bot) 0.217549D-69 -69.662444 -160.403704 Vib (Bot) 1 0.948691D+00 -0.022875 -0.052672 Vib (Bot) 2 0.451703D+00 -0.345147 -0.794729 Vib (Bot) 3 0.419159D+00 -0.377621 -0.869505 Vib (Bot) 4 0.415505D+00 -0.381423 -0.878260 Vib (Bot) 5 0.331609D+00 -0.479373 -1.103798 Vib (Bot) 6 0.303500D+00 -0.517842 -1.192375 Vib (Bot) 7 0.266594D+00 -0.574149 -1.322027 Vib (V=0) 0.345255D+01 0.538140 1.239114 Vib (V=0) 1 0.157239D+01 0.196559 0.452595 Vib (V=0) 2 0.117382D+01 0.069602 0.160265 Vib (V=0) 3 0.115245D+01 0.061623 0.141892 Vib (V=0) 4 0.115011D+01 0.060740 0.139859 Vib (V=0) 5 0.109997D+01 0.041381 0.095283 Vib (V=0) 6 0.108490D+01 0.035391 0.081491 Vib (V=0) 7 0.106663D+01 0.028015 0.064507 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128305D+06 5.108242 11.762162 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100770 0.000083809 -0.000058163 2 1 -0.000010507 -0.000022608 -0.000002320 3 6 -0.000042148 -0.000099867 -0.000068912 4 1 -0.000016607 0.000000987 0.000020796 5 6 -0.000072266 0.000033543 -0.000021986 6 1 -0.000000261 -0.000001210 -0.000003290 7 1 0.000004744 -0.000026811 -0.000001445 8 1 0.000010408 0.000007838 -0.000002126 9 6 0.000060969 -0.000028330 0.000193808 10 1 0.000001332 0.000006639 -0.000015308 11 6 -0.000045625 0.000037076 -0.000062576 12 1 -0.000029627 0.000049232 0.000051509 13 6 0.000013601 -0.000121795 -0.000144305 14 1 0.000031810 0.000027968 0.000002135 15 1 0.000007878 0.000059485 0.000093528 16 1 -0.000014470 -0.000005954 0.000018656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193808 RMS 0.000056352 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085086 RMS 0.000023660 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 --- -0.06318 0.00778 0.01053 0.01229 0.01376 Eigenvalues --- 0.02001 0.02158 0.02475 0.02699 0.03141 Eigenvalues --- 0.03674 0.03916 0.04274 0.04883 0.04959 Eigenvalues --- 0.06530 0.06826 0.07698 0.07793 0.08848 Eigenvalues --- 0.09279 0.11335 0.11871 0.13039 0.13736 Eigenvalues --- 0.14471 0.16333 0.17579 0.30104 0.32428 Eigenvalues --- 0.36624 0.37741 0.38686 0.38954 0.39207 Eigenvalues --- 0.39334 0.39374 0.39490 0.39773 0.45062 Eigenvalues --- 0.51618 0.54533 Eigenvectors required to have negative eigenvalues: R11 R6 A23 D13 D10 1 -0.51209 0.43994 -0.16625 -0.16186 -0.15708 A9 D1 R3 R2 R15 1 -0.15557 -0.14792 0.14557 -0.14338 0.14332 Angle between quadratic step and forces= 54.61 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037967 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03313 -0.00002 0.00000 -0.00007 -0.00007 2.03306 R2 2.62532 0.00006 0.00000 0.00002 0.00002 2.62534 R3 2.62532 -0.00003 0.00000 0.00001 0.00001 2.62534 R4 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R5 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R6 3.81770 -0.00005 0.00000 0.00036 0.00036 3.81806 R7 4.52164 -0.00003 0.00000 -0.00094 -0.00094 4.52070 R8 4.51979 0.00000 0.00000 0.00091 0.00091 4.52070 R9 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R10 2.02995 0.00004 0.00000 0.00007 0.00007 2.03002 R11 3.81882 -0.00004 0.00000 -0.00076 -0.00076 3.81806 R12 4.52074 -0.00002 0.00000 -0.00004 -0.00004 4.52070 R13 2.03310 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R14 2.62537 0.00009 0.00000 -0.00003 -0.00003 2.62534 R15 2.62532 -0.00001 0.00000 0.00001 0.00001 2.62534 R16 2.02997 0.00003 0.00000 0.00005 0.00005 2.03002 R17 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R18 2.03332 0.00002 0.00000 0.00001 0.00001 2.03333 R19 2.02994 0.00003 0.00000 0.00008 0.00008 2.03002 A1 2.06286 -0.00001 0.00000 -0.00003 -0.00003 2.06283 A2 2.06266 0.00002 0.00000 0.00016 0.00016 2.06283 A3 2.10326 0.00000 0.00000 -0.00012 -0.00012 2.10314 A4 2.07453 0.00001 0.00000 0.00022 0.00022 2.07474 A5 2.07719 0.00000 0.00000 -0.00012 -0.00012 2.07707 A6 1.77797 -0.00002 0.00000 -0.00035 -0.00035 1.77762 A7 1.57988 -0.00001 0.00000 -0.00035 -0.00035 1.57954 A8 1.98648 -0.00001 0.00000 0.00003 0.00003 1.98651 A9 2.14044 0.00003 0.00000 0.00047 0.00047 2.14092 A10 1.75548 0.00000 0.00000 -0.00020 -0.00020 1.75528 A11 1.49340 -0.00002 0.00000 -0.00043 -0.00043 1.49297 A12 2.07710 0.00000 0.00000 -0.00003 -0.00003 2.07707 A13 2.07480 0.00001 0.00000 -0.00006 -0.00006 2.07474 A14 1.77757 0.00002 0.00000 0.00005 0.00005 1.77762 A15 1.98659 -0.00001 0.00000 -0.00008 -0.00008 1.98651 A16 1.75539 -0.00002 0.00000 -0.00011 -0.00011 1.75528 A17 2.06276 -0.00001 0.00000 0.00007 0.00007 2.06283 A18 2.06275 -0.00001 0.00000 0.00008 0.00008 2.06283 A19 2.10294 0.00003 0.00000 0.00020 0.00020 2.10314 A20 1.77791 -0.00002 0.00000 -0.00029 -0.00029 1.77762 A21 1.75546 -0.00001 0.00000 -0.00017 -0.00017 1.75528 A22 1.57968 -0.00001 0.00000 -0.00015 -0.00015 1.57954 A23 2.14182 -0.00001 0.00000 -0.00090 -0.00090 2.14092 A24 1.49316 -0.00001 0.00000 -0.00018 -0.00018 1.49297 A25 2.07427 0.00003 0.00000 0.00047 0.00047 2.07474 A26 2.07699 0.00001 0.00000 0.00009 0.00009 2.07707 A27 1.98639 -0.00002 0.00000 0.00012 0.00012 1.98651 A28 1.77791 -0.00003 0.00000 -0.00029 -0.00029 1.77762 A29 1.75500 0.00001 0.00000 0.00029 0.00029 1.75528 A30 1.68411 -0.00005 0.00000 -0.00095 -0.00095 1.68316 A31 1.57985 -0.00002 0.00000 -0.00031 -0.00031 1.57954 A32 1.49249 0.00001 0.00000 0.00048 0.00048 1.49297 A33 2.14184 -0.00004 0.00000 -0.00092 -0.00092 2.14092 A34 2.07665 0.00003 0.00000 0.00043 0.00043 2.07707 A35 2.07457 0.00002 0.00000 0.00018 0.00018 2.07474 A36 1.98660 -0.00002 0.00000 -0.00009 -0.00009 1.98651 D1 -2.87104 0.00002 0.00000 0.00000 0.00000 -2.87103 D2 -0.31582 0.00001 0.00000 0.00025 0.00025 -0.31556 D3 1.59251 -0.00001 0.00000 -0.00027 -0.00027 1.59224 D4 1.17151 -0.00002 0.00000 -0.00043 -0.00043 1.17108 D5 0.62509 0.00000 0.00000 -0.00006 -0.00006 0.62503 D6 -3.10287 -0.00001 0.00000 0.00019 0.00019 -3.10268 D7 -1.19454 -0.00002 0.00000 -0.00033 -0.00033 -1.19487 D8 -1.61555 -0.00004 0.00000 -0.00049 -0.00049 -1.61604 D9 0.31512 0.00000 0.00000 0.00045 0.00045 0.31556 D10 2.87091 -0.00001 0.00000 0.00012 0.00012 2.87103 D11 -1.59280 0.00001 0.00000 0.00056 0.00056 -1.59224 D12 3.10221 0.00001 0.00000 0.00047 0.00047 3.10268 D13 -0.62518 0.00000 0.00000 0.00015 0.00015 -0.62503 D14 1.19429 0.00002 0.00000 0.00058 0.00058 1.19487 D15 0.95942 0.00000 0.00000 0.00008 0.00008 0.95950 D16 3.10453 0.00000 0.00000 0.00001 0.00001 3.10453 D17 3.10478 -0.00001 0.00000 -0.00024 -0.00024 3.10453 D18 -1.03330 -0.00001 0.00000 -0.00032 -0.00032 -1.03362 D19 -0.95931 0.00001 0.00000 -0.00019 -0.00019 -0.95950 D20 -3.10388 -0.00002 0.00000 -0.00065 -0.00065 -3.10453 D21 1.15877 0.00001 0.00000 -0.00037 -0.00037 1.15839 D22 -3.10440 0.00001 0.00000 -0.00014 -0.00014 -3.10453 D23 1.03422 -0.00002 0.00000 -0.00060 -0.00060 1.03362 D24 -0.98632 0.00001 0.00000 -0.00032 -0.00032 -0.98664 D25 1.59149 0.00000 0.00000 0.00076 0.00076 1.59224 D26 1.17025 0.00000 0.00000 0.00083 0.00083 1.17108 D27 -2.87087 -0.00001 0.00000 -0.00016 -0.00016 -2.87103 D28 -0.31669 0.00002 0.00000 0.00113 0.00113 -0.31557 D29 -1.19453 -0.00002 0.00000 -0.00035 -0.00035 -1.19487 D30 -1.61577 -0.00003 0.00000 -0.00027 -0.00027 -1.61604 D31 0.62630 -0.00003 0.00000 -0.00127 -0.00127 0.62503 D32 -3.10270 0.00000 0.00000 0.00002 0.00002 -3.10268 D33 -1.59153 -0.00003 0.00000 -0.00072 -0.00072 -1.59224 D34 -1.17034 -0.00001 0.00000 -0.00074 -0.00074 -1.17108 D35 0.31594 -0.00002 0.00000 -0.00038 -0.00038 0.31557 D36 2.87050 0.00004 0.00000 0.00054 0.00054 2.87103 D37 1.19449 -0.00001 0.00000 0.00039 0.00039 1.19487 D38 1.61567 0.00001 0.00000 0.00036 0.00036 1.61604 D39 3.10196 0.00000 0.00000 0.00073 0.00073 3.10268 D40 -0.62667 0.00007 0.00000 0.00164 0.00164 -0.62503 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 23 11:06:18 2013.