Entering Link 1 = C:\G09W\l1.exe PID= 3436. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 16-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\hl1910\3rdyearcomplab\Module3\1_5hexadiene\TS\chair final1 \chairreopt.chk %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave ---------------------------------------- # opt freq b3lyp/6-31g geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- chairreopt ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97708 1.20622 0.25671 C -1.41259 0. -0.27741 H -1.29956 2.12558 -0.1999 H -0.82319 1.27907 1.31746 C -0.97699 -1.20624 0.25673 H -1.29955 -2.1256 -0.19984 H -0.82321 -1.27906 1.3175 C 0.97701 -1.20623 -0.25673 C 1.41259 0.00002 0.27741 H 1.29958 -2.12559 0.19984 H 0.82322 -1.27905 -1.3175 C 0.97706 1.20623 -0.25671 H 1.29954 2.12559 0.1999 H 0.82317 1.27908 -1.31746 H 1.80393 0. 1.27958 H -1.80393 -0.00002 -1.27958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 estimate D2E/DX2 ! ! R2 R(1,3) 1.076 estimate D2E/DX2 ! ! R3 R(1,4) 1.0743 estimate D2E/DX2 ! ! R4 R(1,12) 2.0205 estimate D2E/DX2 ! ! R5 R(1,13) 2.4559 estimate D2E/DX2 ! ! R6 R(1,14) 2.3925 estimate D2E/DX2 ! ! R7 R(2,5) 1.3893 estimate D2E/DX2 ! ! R8 R(2,16) 1.0759 estimate D2E/DX2 ! ! R9 R(3,12) 2.4559 estimate D2E/DX2 ! ! R10 R(4,12) 2.3925 estimate D2E/DX2 ! ! R11 R(5,6) 1.076 estimate D2E/DX2 ! ! R12 R(5,7) 1.0743 estimate D2E/DX2 ! ! R13 R(5,8) 2.0203 estimate D2E/DX2 ! ! R14 R(5,10) 2.4559 estimate D2E/DX2 ! ! R15 R(5,11) 2.3925 estimate D2E/DX2 ! ! R16 R(6,8) 2.4559 estimate D2E/DX2 ! ! R17 R(7,8) 2.3925 estimate D2E/DX2 ! ! R18 R(8,9) 1.3893 estimate D2E/DX2 ! ! R19 R(8,10) 1.076 estimate D2E/DX2 ! ! R20 R(8,11) 1.0743 estimate D2E/DX2 ! ! R21 R(9,12) 1.3892 estimate D2E/DX2 ! ! R22 R(9,15) 1.0759 estimate D2E/DX2 ! ! R23 R(12,13) 1.076 estimate D2E/DX2 ! ! R24 R(12,14) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.9977 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.9078 estimate D2E/DX2 ! ! A3 A(2,1,12) 101.8597 estimate D2E/DX2 ! ! A4 A(2,1,13) 127.3557 estimate D2E/DX2 ! ! A5 A(2,1,14) 90.5369 estimate D2E/DX2 ! ! A6 A(3,1,4) 113.8281 estimate D2E/DX2 ! ! A7 A(3,1,13) 87.0281 estimate D2E/DX2 ! ! A8 A(3,1,14) 85.4277 estimate D2E/DX2 ! ! A9 A(4,1,13) 82.2222 estimate D2E/DX2 ! ! A10 A(4,1,14) 122.6693 estimate D2E/DX2 ! ! A11 A(13,1,14) 43.603 estimate D2E/DX2 ! ! A12 A(1,2,5) 120.5153 estimate D2E/DX2 ! ! A13 A(1,2,16) 118.1762 estimate D2E/DX2 ! ! A14 A(5,2,16) 118.1753 estimate D2E/DX2 ! ! A15 A(2,5,6) 118.9956 estimate D2E/DX2 ! ! A16 A(2,5,7) 118.9045 estimate D2E/DX2 ! ! A17 A(2,5,8) 101.8609 estimate D2E/DX2 ! ! A18 A(2,5,10) 127.3572 estimate D2E/DX2 ! ! A19 A(2,5,11) 90.537 estimate D2E/DX2 ! ! A20 A(6,5,7) 113.8264 estimate D2E/DX2 ! ! A21 A(6,5,10) 87.0312 estimate D2E/DX2 ! ! A22 A(6,5,11) 85.4327 estimate D2E/DX2 ! ! A23 A(7,5,10) 82.2302 estimate D2E/DX2 ! ! A24 A(7,5,11) 122.6767 estimate D2E/DX2 ! ! A25 A(10,5,11) 43.6031 estimate D2E/DX2 ! ! A26 A(5,8,9) 101.8609 estimate D2E/DX2 ! ! A27 A(6,8,7) 43.6031 estimate D2E/DX2 ! ! A28 A(6,8,9) 127.3572 estimate D2E/DX2 ! ! A29 A(6,8,10) 87.0313 estimate D2E/DX2 ! ! A30 A(6,8,11) 82.23 estimate D2E/DX2 ! ! A31 A(7,8,9) 90.537 estimate D2E/DX2 ! ! A32 A(7,8,10) 85.4328 estimate D2E/DX2 ! ! A33 A(7,8,11) 122.6765 estimate D2E/DX2 ! ! A34 A(9,8,10) 118.9955 estimate D2E/DX2 ! ! A35 A(9,8,11) 118.9047 estimate D2E/DX2 ! ! A36 A(10,8,11) 113.8264 estimate D2E/DX2 ! ! A37 A(8,9,12) 120.5153 estimate D2E/DX2 ! ! A38 A(8,9,15) 118.1753 estimate D2E/DX2 ! ! A39 A(12,9,15) 118.1762 estimate D2E/DX2 ! ! A40 A(1,12,9) 101.8597 estimate D2E/DX2 ! ! A41 A(3,12,4) 43.603 estimate D2E/DX2 ! ! A42 A(3,12,9) 127.3558 estimate D2E/DX2 ! ! A43 A(3,12,13) 87.0282 estimate D2E/DX2 ! ! A44 A(3,12,14) 82.2221 estimate D2E/DX2 ! ! A45 A(4,12,9) 90.537 estimate D2E/DX2 ! ! A46 A(4,12,13) 85.4279 estimate D2E/DX2 ! ! A47 A(4,12,14) 122.6691 estimate D2E/DX2 ! ! A48 A(9,12,13) 118.9977 estimate D2E/DX2 ! ! A49 A(9,12,14) 118.9079 estimate D2E/DX2 ! ! A50 A(13,12,14) 113.828 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 177.6454 estimate D2E/DX2 ! ! D2 D(3,1,2,16) 18.0124 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -35.8731 estimate D2E/DX2 ! ! D4 D(4,1,2,16) 164.4938 estimate D2E/DX2 ! ! D5 D(12,1,2,5) 68.4337 estimate D2E/DX2 ! ! D6 D(12,1,2,16) -91.1994 estimate D2E/DX2 ! ! D7 D(13,1,2,5) 67.2493 estimate D2E/DX2 ! ! D8 D(13,1,2,16) -92.3838 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 92.5763 estimate D2E/DX2 ! ! D10 D(14,1,2,16) -67.0568 estimate D2E/DX2 ! ! D11 D(2,1,12,9) -54.9505 estimate D2E/DX2 ! ! D12 D(1,2,5,6) -177.6533 estimate D2E/DX2 ! ! D13 D(1,2,5,7) 35.8788 estimate D2E/DX2 ! ! D14 D(1,2,5,8) -68.4367 estimate D2E/DX2 ! ! D15 D(1,2,5,10) -67.2533 estimate D2E/DX2 ! ! D16 D(1,2,5,11) -92.5783 estimate D2E/DX2 ! ! D17 D(16,2,5,6) -18.0201 estimate D2E/DX2 ! ! D18 D(16,2,5,7) -164.4879 estimate D2E/DX2 ! ! D19 D(16,2,5,8) 91.1965 estimate D2E/DX2 ! ! D20 D(16,2,5,10) 92.38 estimate D2E/DX2 ! ! D21 D(16,2,5,11) 67.055 estimate D2E/DX2 ! ! D22 D(2,5,8,9) 54.9528 estimate D2E/DX2 ! ! D23 D(5,8,9,12) -68.4366 estimate D2E/DX2 ! ! D24 D(5,8,9,15) 91.1967 estimate D2E/DX2 ! ! D25 D(6,8,9,12) -67.2532 estimate D2E/DX2 ! ! D26 D(6,8,9,15) 92.3801 estimate D2E/DX2 ! ! D27 D(7,8,9,12) -92.5781 estimate D2E/DX2 ! ! D28 D(7,8,9,15) 67.0552 estimate D2E/DX2 ! ! D29 D(10,8,9,12) -177.6533 estimate D2E/DX2 ! ! D30 D(10,8,9,15) -18.02 estimate D2E/DX2 ! ! D31 D(11,8,9,12) 35.8788 estimate D2E/DX2 ! ! D32 D(11,8,9,15) -164.4879 estimate D2E/DX2 ! ! D33 D(8,9,12,1) 68.4336 estimate D2E/DX2 ! ! D34 D(8,9,12,3) 67.2492 estimate D2E/DX2 ! ! D35 D(8,9,12,4) 92.5761 estimate D2E/DX2 ! ! D36 D(8,9,12,13) 177.6455 estimate D2E/DX2 ! ! D37 D(8,9,12,14) -35.8731 estimate D2E/DX2 ! ! D38 D(15,9,12,1) -91.1995 estimate D2E/DX2 ! ! D39 D(15,9,12,3) -92.3839 estimate D2E/DX2 ! ! D40 D(15,9,12,4) -67.057 estimate D2E/DX2 ! ! D41 D(15,9,12,13) 18.0124 estimate D2E/DX2 ! ! D42 D(15,9,12,14) 164.4938 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977078 1.206216 0.256707 2 6 0 -1.412593 0.000001 -0.277409 3 1 0 -1.299563 2.125578 -0.199903 4 1 0 -0.823193 1.279071 1.317456 5 6 0 -0.976993 -1.206239 0.256726 6 1 0 -1.299551 -2.125601 -0.199835 7 1 0 -0.823210 -1.279056 1.317497 8 6 0 0.977008 -1.206228 -0.256726 9 6 0 1.412593 0.000018 0.277408 10 1 0 1.299580 -2.125585 0.199837 11 1 0 0.823223 -1.279050 -1.317496 12 6 0 0.977062 1.206228 -0.256706 13 1 0 1.299538 2.125593 0.199904 14 1 0 0.823174 1.279083 -1.317456 15 1 0 1.803930 0.000004 1.279578 16 1 0 -1.803928 -0.000018 -1.279580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389211 0.000000 3 H 1.075972 2.129991 0.000000 4 H 1.074326 2.127676 1.801633 0.000000 5 C 2.412455 1.389267 3.378397 2.706579 0.000000 6 H 3.378376 2.130019 4.251179 3.757776 1.075973 7 H 2.706571 2.127695 3.757785 2.558127 1.074331 8 C 3.146737 2.676866 4.035708 3.448983 2.020335 9 C 2.676914 2.879149 3.478738 2.777844 2.676865 10 H 4.035753 3.478759 4.998772 4.164963 2.455854 11 H 3.449021 2.777881 4.164940 4.024629 2.392541 12 C 2.020459 2.676913 2.455902 2.392532 3.146735 13 H 2.455903 3.478739 2.629671 2.543916 4.035706 14 H 2.392531 2.777841 2.543913 3.106974 3.448982 15 H 3.199253 3.573546 4.042103 2.922195 3.199184 16 H 2.121051 1.075867 2.436851 3.056551 2.121091 6 7 8 9 10 6 H 0.000000 7 H 1.801620 0.000000 8 C 2.455851 2.392544 0.000000 9 C 3.478756 2.777882 1.389267 0.000000 10 H 2.629681 2.544015 1.075974 2.130018 0.000000 11 H 2.544009 3.107077 1.074330 2.127696 1.801621 12 C 4.035751 3.449019 2.412456 1.389211 3.378376 13 H 4.998770 4.164938 3.378397 2.129990 4.251178 14 H 4.164962 4.024628 2.706582 2.127678 3.757779 15 H 4.042085 2.922208 2.121091 1.075867 2.436871 16 H 2.436873 3.056559 3.199184 3.573544 4.042088 11 12 13 14 15 11 H 0.000000 12 C 2.706575 0.000000 13 H 3.757788 1.075972 0.000000 14 H 2.558133 1.074328 1.801633 0.000000 15 H 3.056560 2.121051 2.436850 3.056552 0.000000 16 H 2.922205 3.199251 4.042103 2.922191 4.423339 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 -0.977080 -1.206214 -0.256707 2 6 0 -1.412593 0.000002 0.277409 3 1 0 -1.299567 -2.125576 0.199903 4 1 0 -0.823195 -1.279070 -1.317456 5 6 0 -0.976991 1.206241 -0.256726 6 1 0 -1.299547 2.125603 0.199835 7 1 0 -0.823207 1.279057 -1.317497 8 6 0 0.977010 1.206226 0.256726 9 6 0 1.412593 -0.000021 -0.277408 10 1 0 1.299584 2.125582 -0.199837 11 1 0 0.823226 1.279048 1.317496 12 6 0 0.977060 -1.206230 0.256706 13 1 0 1.299534 -2.125596 -0.199904 14 1 0 0.823172 -1.279085 1.317456 15 1 0 1.803930 -0.000008 -1.279578 16 1 0 -1.803928 0.000021 1.279580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902122 4.0340277 2.4715728 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7582585108 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4913508. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.502806234 A.U. after 12 cycles Convg = 0.7781D-08 -V/T = 2.0046 ********************************************************************** 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 -- -10.17717 -10.17717 -10.17715 -10.17714 -10.16163 Alpha occ. eigenvalues -- -10.16163 -0.81450 -0.75884 -0.70221 -0.63729 Alpha occ. eigenvalues -- -0.55895 -0.54804 -0.47806 -0.45755 -0.43880 Alpha occ. eigenvalues -- -0.40985 -0.37580 -0.36456 -0.36005 -0.35380 Alpha occ. eigenvalues -- -0.33844 -0.25249 -0.19975 Alpha virt. eigenvalues -- 0.00398 0.05156 0.11141 0.11417 0.13285 Alpha virt. eigenvalues -- 0.14428 0.15186 0.15889 0.19252 0.19363 Alpha virt. eigenvalues -- 0.20286 0.20467 0.22898 0.31722 0.31985 Alpha virt. eigenvalues -- 0.36322 0.36659 0.52294 0.52930 0.53391 Alpha virt. eigenvalues -- 0.55883 0.58002 0.59191 0.62067 0.66465 Alpha virt. eigenvalues -- 0.67063 0.68078 0.68375 0.76754 0.77439 Alpha virt. eigenvalues -- 0.80829 0.83069 0.84449 0.87027 0.87914 Alpha virt. eigenvalues -- 0.89304 0.92624 0.96314 0.98059 0.99468 Alpha virt. eigenvalues -- 1.00030 1.01048 1.07318 1.15473 1.23587 Alpha virt. eigenvalues -- 1.25242 1.26905 1.30987 1.43197 1.53331 Alpha virt. eigenvalues -- 1.88356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.101132 0.533439 0.360829 0.381557 -0.056695 0.006031 2 C 0.533439 4.871542 -0.029081 -0.038562 0.533359 -0.029079 3 H 0.360829 -0.029081 0.593658 -0.042717 0.006031 -0.000247 4 H 0.381557 -0.038562 -0.042717 0.589030 -0.008557 -0.000054 5 C -0.056695 0.533359 0.006031 -0.008557 5.101139 0.360826 6 H 0.006031 -0.029079 -0.000247 -0.000054 0.360826 0.593663 7 H -0.008556 -0.038563 -0.000055 0.005055 0.381552 -0.042715 8 C -0.025311 -0.042238 0.000638 -0.000444 0.137214 -0.009827 9 C -0.042234 -0.058554 0.002193 -0.007800 -0.042238 0.002194 10 H 0.000639 0.002194 -0.000002 -0.000038 -0.009827 -0.000663 11 H -0.000444 -0.007799 -0.000038 0.000071 -0.021644 -0.002215 12 C 0.137122 -0.042234 -0.009820 -0.021640 -0.025311 0.000639 13 H -0.009820 0.002193 -0.000664 -0.002215 0.000638 -0.000002 14 H -0.021640 -0.007800 -0.002215 0.002301 -0.000444 -0.000038 15 H -0.001187 -0.000478 -0.000042 0.001605 -0.001187 -0.000042 16 H -0.052199 0.383563 -0.007527 0.005681 -0.052199 -0.007526 7 8 9 10 11 12 1 C -0.008556 -0.025311 -0.042234 0.000639 -0.000444 0.137122 2 C -0.038563 -0.042238 -0.058554 0.002194 -0.007799 -0.042234 3 H -0.000055 0.000638 0.002193 -0.000002 -0.000038 -0.009820 4 H 0.005055 -0.000444 -0.007800 -0.000038 0.000071 -0.021640 5 C 0.381552 0.137214 -0.042238 -0.009827 -0.021644 -0.025311 6 H -0.042715 -0.009827 0.002194 -0.000663 -0.002215 0.000639 7 H 0.589039 -0.021644 -0.007799 -0.002215 0.002302 -0.000444 8 C -0.021644 5.101138 0.533359 0.360826 0.381552 -0.056695 9 C -0.007799 0.533359 4.871542 -0.029079 -0.038563 0.533439 10 H -0.002215 0.360826 -0.029079 0.593663 -0.042715 0.006031 11 H 0.002302 0.381552 -0.038563 -0.042715 0.589039 -0.008556 12 C -0.000444 -0.056695 0.533439 0.006031 -0.008556 5.101132 13 H -0.000038 0.006031 -0.029081 -0.000247 -0.000055 0.360829 14 H 0.000071 -0.008557 -0.038562 -0.000054 0.005055 0.381557 15 H 0.001605 -0.052199 0.383563 -0.007526 0.005680 -0.052199 16 H 0.005680 -0.001187 -0.000478 -0.000042 0.001605 -0.001187 13 14 15 16 1 C -0.009820 -0.021640 -0.001187 -0.052199 2 C 0.002193 -0.007800 -0.000478 0.383563 3 H -0.000664 -0.002215 -0.000042 -0.007527 4 H -0.002215 0.002301 0.001605 0.005681 5 C 0.000638 -0.000444 -0.001187 -0.052199 6 H -0.000002 -0.000038 -0.000042 -0.007526 7 H -0.000038 0.000071 0.001605 0.005680 8 C 0.006031 -0.008557 -0.052199 -0.001187 9 C -0.029081 -0.038562 0.383563 -0.000478 10 H -0.000247 -0.000054 -0.007526 -0.000042 11 H -0.000055 0.005055 0.005680 0.001605 12 C 0.360829 0.381557 -0.052199 -0.001187 13 H 0.593658 -0.042717 -0.007527 -0.000042 14 H -0.042717 0.589031 0.005681 0.001605 15 H -0.007527 0.005681 0.618563 0.000032 16 H -0.000042 0.001605 0.000032 0.618563 Mulliken atomic charges: 1 1 C -0.302662 2 C -0.031902 3 H 0.129057 4 H 0.136727 5 C -0.302658 6 H 0.129057 7 H 0.136724 8 C -0.302658 9 C -0.031902 10 H 0.129057 11 H 0.136724 12 C -0.302662 13 H 0.129057 14 H 0.136727 15 H 0.105657 16 H 0.105657 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036878 2 C 0.073755 5 C -0.036877 8 C -0.036877 9 C 0.073755 12 C -0.036878 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 568.0577 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5422 YY= -35.5789 ZZ= -36.3099 XY= 0.0001 XZ= -1.6693 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3985 YY= 2.5648 ZZ= 1.8338 XY= 0.0001 XZ= -1.6693 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0007 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0010 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -388.7363 YYYY= -313.0655 ZZZZ= -91.2151 XXXY= 0.0004 XXXZ= -10.2877 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= -1.6164 ZZZY= 0.0000 XXYY= -111.2672 XXZZ= -73.1681 YYZZ= -69.2408 XXYZ= 0.0000 YYXZ= -3.3257 ZZXY= 0.0000 N-N= 2.317582585108D+02 E-N=-1.006669109876D+03 KE= 2.334404257132D+02 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 0.003546594 0.006296083 -0.002515068 2 6 -0.009124445 -0.000014838 0.000527528 3 1 -0.003278603 0.007977172 -0.002598884 4 1 0.001153813 0.001261470 0.009147591 5 6 0.003566727 -0.006280877 -0.002528210 6 1 -0.003277793 -0.007977196 -0.002599682 7 1 0.001155014 -0.001261559 0.009146309 8 6 -0.003566564 -0.006281211 0.002528939 9 6 0.009124354 -0.000014758 -0.000527795 10 1 0.003277598 -0.007976775 0.002599417 11 1 -0.001154858 -0.001261464 -0.009146548 12 6 -0.003546746 0.006296060 0.002513893 13 1 0.003278439 0.007977336 0.002598961 14 1 -0.001153627 0.001261339 -0.009146576 15 1 0.003244162 -0.000000401 0.009342398 16 1 -0.003244066 -0.000000381 -0.009342273 ------------------------------------------------------------------- Cartesian Forces: Max 0.009342398 RMS 0.005139276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017125547 RMS 0.004048478 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02272 0.02282 0.03139 0.03266 0.03723 Eigenvalues --- 0.04390 0.05186 0.05334 0.05425 0.05453 Eigenvalues --- 0.05672 0.06337 0.06660 0.07654 0.08261 Eigenvalues --- 0.10177 0.11207 0.11240 0.12459 0.14151 Eigenvalues --- 0.14488 0.14581 0.14717 0.15127 0.15292 Eigenvalues --- 0.15386 0.15470 0.18099 0.28667 0.28680 Eigenvalues --- 0.30994 0.31155 0.31444 0.32041 0.32561 Eigenvalues --- 0.33484 0.36498 0.36498 0.41456 0.44800 Eigenvalues --- 0.47451 0.47451 RFO step: Lambda=-5.08340927D-03 EMin= 2.27187235D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01737511 RMS(Int)= 0.00005173 Iteration 2 RMS(Cart)= 0.00003100 RMS(Int)= 0.00002375 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62523 0.01713 0.00000 0.03570 0.03570 2.66093 R2 2.03329 0.00631 0.00000 0.02165 0.02166 2.05495 R3 2.03018 0.00788 0.00000 0.02460 0.02463 2.05481 R4 3.81811 -0.00117 0.00000 0.01950 0.01953 3.83765 R5 4.64098 0.00294 0.00000 0.03821 0.03822 4.67921 R6 4.52123 0.00117 0.00000 0.01923 0.01919 4.54042 R7 2.62533 0.01711 0.00000 0.03568 0.03568 2.66101 R8 2.03309 0.00989 0.00000 0.02673 0.02673 2.05982 R9 4.64098 0.00294 0.00000 0.03821 0.03822 4.67921 R10 4.52123 0.00117 0.00000 0.01923 0.01919 4.54042 R11 2.03329 0.00631 0.00000 0.02165 0.02166 2.05495 R12 2.03019 0.00789 0.00000 0.02460 0.02463 2.05482 R13 3.81788 -0.00118 0.00000 0.01939 0.01942 3.83730 R14 4.64089 0.00294 0.00000 0.03812 0.03813 4.67902 R15 4.52125 0.00116 0.00000 0.01913 0.01909 4.54034 R16 4.64089 0.00294 0.00000 0.03812 0.03813 4.67902 R17 4.52125 0.00116 0.00000 0.01913 0.01909 4.54034 R18 2.62533 0.01711 0.00000 0.03568 0.03568 2.66101 R19 2.03330 0.00631 0.00000 0.02165 0.02166 2.05495 R20 2.03019 0.00789 0.00000 0.02460 0.02463 2.05482 R21 2.62523 0.01713 0.00000 0.03570 0.03570 2.66093 R22 2.03309 0.00989 0.00000 0.02673 0.02673 2.05982 R23 2.03329 0.00631 0.00000 0.02165 0.02166 2.05495 R24 2.03019 0.00788 0.00000 0.02460 0.02463 2.05481 A1 2.07690 0.00152 0.00000 0.00751 0.00748 2.08439 A2 2.07533 -0.00006 0.00000 -0.00198 -0.00197 2.07336 A3 1.77779 0.00049 0.00000 0.00434 0.00429 1.78208 A4 2.22278 0.00167 0.00000 0.00508 0.00502 2.22780 A5 1.58017 -0.00015 0.00000 0.00509 0.00508 1.58524 A6 1.98667 -0.00123 0.00000 -0.00731 -0.00730 1.97938 A7 1.51893 -0.00150 0.00000 -0.00039 -0.00043 1.51850 A8 1.49099 -0.00043 0.00000 0.00341 0.00338 1.49437 A9 1.43505 -0.00131 0.00000 -0.00536 -0.00532 1.42973 A10 2.14098 0.00062 0.00000 -0.00287 -0.00286 2.13812 A11 0.76102 0.00210 0.00000 0.00206 0.00202 0.76304 A12 2.10339 0.00046 0.00000 0.00652 0.00650 2.10989 A13 2.06256 -0.00027 0.00000 -0.00447 -0.00447 2.05809 A14 2.06255 -0.00027 0.00000 -0.00448 -0.00448 2.05807 A15 2.07687 0.00151 0.00000 0.00750 0.00747 2.08433 A16 2.07528 -0.00006 0.00000 -0.00198 -0.00197 2.07330 A17 1.77781 0.00049 0.00000 0.00436 0.00431 1.78212 A18 2.22280 0.00167 0.00000 0.00511 0.00505 2.22786 A19 1.58017 -0.00015 0.00000 0.00510 0.00509 1.58526 A20 1.98665 -0.00123 0.00000 -0.00731 -0.00730 1.97935 A21 1.51898 -0.00150 0.00000 -0.00039 -0.00043 1.51855 A22 1.49108 -0.00043 0.00000 0.00341 0.00338 1.49446 A23 1.43519 -0.00131 0.00000 -0.00536 -0.00532 1.42987 A24 2.14111 0.00062 0.00000 -0.00286 -0.00285 2.13826 A25 0.76102 0.00211 0.00000 0.00207 0.00204 0.76306 A26 1.77781 0.00049 0.00000 0.00436 0.00431 1.78212 A27 0.76102 0.00211 0.00000 0.00207 0.00204 0.76306 A28 2.22280 0.00167 0.00000 0.00511 0.00505 2.22786 A29 1.51898 -0.00150 0.00000 -0.00039 -0.00043 1.51856 A30 1.43518 -0.00131 0.00000 -0.00536 -0.00532 1.42986 A31 1.58017 -0.00015 0.00000 0.00510 0.00509 1.58526 A32 1.49108 -0.00043 0.00000 0.00341 0.00338 1.49446 A33 2.14111 0.00062 0.00000 -0.00286 -0.00285 2.13826 A34 2.07686 0.00151 0.00000 0.00750 0.00747 2.08433 A35 2.07528 -0.00006 0.00000 -0.00198 -0.00197 2.07331 A36 1.98665 -0.00123 0.00000 -0.00731 -0.00730 1.97935 A37 2.10339 0.00046 0.00000 0.00652 0.00650 2.10989 A38 2.06255 -0.00027 0.00000 -0.00448 -0.00448 2.05807 A39 2.06256 -0.00027 0.00000 -0.00447 -0.00447 2.05809 A40 1.77779 0.00049 0.00000 0.00434 0.00429 1.78208 A41 0.76102 0.00211 0.00000 0.00206 0.00202 0.76304 A42 2.22278 0.00167 0.00000 0.00508 0.00502 2.22780 A43 1.51893 -0.00150 0.00000 -0.00039 -0.00043 1.51850 A44 1.43505 -0.00131 0.00000 -0.00536 -0.00532 1.42973 A45 1.58017 -0.00015 0.00000 0.00509 0.00508 1.58525 A46 1.49100 -0.00043 0.00000 0.00341 0.00338 1.49437 A47 2.14098 0.00062 0.00000 -0.00287 -0.00286 2.13812 A48 2.07690 0.00152 0.00000 0.00751 0.00749 2.08439 A49 2.07533 -0.00006 0.00000 -0.00198 -0.00197 2.07336 A50 1.98667 -0.00123 0.00000 -0.00731 -0.00730 1.97938 D1 3.10050 -0.00001 0.00000 0.00027 0.00027 3.10077 D2 0.31437 0.00031 0.00000 0.00884 0.00885 0.32322 D3 -0.62610 0.00001 0.00000 -0.00538 -0.00540 -0.63150 D4 2.87096 0.00032 0.00000 0.00318 0.00317 2.87413 D5 1.19439 -0.00117 0.00000 -0.01154 -0.01156 1.18284 D6 -1.59173 -0.00086 0.00000 -0.00298 -0.00298 -1.59471 D7 1.17372 -0.00072 0.00000 -0.01125 -0.01126 1.16247 D8 -1.61240 -0.00040 0.00000 -0.00268 -0.00268 -1.61508 D9 1.61576 0.00063 0.00000 -0.00617 -0.00618 1.60958 D10 -1.17036 0.00094 0.00000 0.00239 0.00239 -1.16797 D11 -0.95907 0.00090 0.00000 0.01069 0.01070 -0.94836 D12 -3.10064 0.00000 0.00000 -0.00030 -0.00030 -3.10094 D13 0.62620 0.00000 0.00000 0.00538 0.00540 0.63160 D14 -1.19445 0.00117 0.00000 0.01153 0.01154 -1.18290 D15 -1.17379 0.00072 0.00000 0.01123 0.01124 -1.16256 D16 -1.61580 -0.00063 0.00000 0.00615 0.00616 -1.60963 D17 -0.31451 -0.00031 0.00000 -0.00886 -0.00888 -0.32339 D18 -2.87086 -0.00032 0.00000 -0.00318 -0.00317 -2.87403 D19 1.59168 0.00086 0.00000 0.00297 0.00297 1.59465 D20 1.61233 0.00040 0.00000 0.00266 0.00266 1.61500 D21 1.17033 -0.00094 0.00000 -0.00241 -0.00241 1.16792 D22 0.95911 -0.00090 0.00000 -0.01067 -0.01068 0.94842 D23 -1.19444 0.00117 0.00000 0.01153 0.01154 -1.18290 D24 1.59168 0.00086 0.00000 0.00297 0.00297 1.59465 D25 -1.17379 0.00072 0.00000 0.01123 0.01124 -1.16255 D26 1.61234 0.00040 0.00000 0.00266 0.00266 1.61500 D27 -1.61579 -0.00063 0.00000 0.00615 0.00616 -1.60963 D28 1.17033 -0.00094 0.00000 -0.00242 -0.00241 1.16792 D29 -3.10063 0.00000 0.00000 -0.00030 -0.00030 -3.10094 D30 -0.31451 -0.00031 0.00000 -0.00886 -0.00888 -0.32339 D31 0.62620 0.00000 0.00000 0.00538 0.00540 0.63160 D32 -2.87086 -0.00032 0.00000 -0.00318 -0.00317 -2.87403 D33 1.19439 -0.00117 0.00000 -0.01154 -0.01156 1.18283 D34 1.17372 -0.00072 0.00000 -0.01125 -0.01126 1.16246 D35 1.61576 0.00063 0.00000 -0.00617 -0.00618 1.60957 D36 3.10050 -0.00001 0.00000 0.00027 0.00027 3.10077 D37 -0.62610 0.00001 0.00000 -0.00538 -0.00540 -0.63150 D38 -1.59173 -0.00086 0.00000 -0.00298 -0.00298 -1.59471 D39 -1.61240 -0.00040 0.00000 -0.00268 -0.00268 -1.61508 D40 -1.17036 0.00094 0.00000 0.00239 0.00239 -1.16797 D41 0.31438 0.00031 0.00000 0.00884 0.00885 0.32322 D42 2.87096 0.00032 0.00000 0.00318 0.00317 2.87413 Item Value Threshold Converged? Maximum Force 0.017126 0.000450 NO RMS Force 0.004048 0.000300 NO Maximum Displacement 0.058290 0.001800 NO RMS Displacement 0.017382 0.001200 NO Predicted change in Energy=-2.597272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983073 1.224882 0.254195 2 6 0 -1.426339 -0.000007 -0.280522 3 1 0 -1.310558 2.156423 -0.201321 4 1 0 -0.824243 1.301090 1.327188 5 6 0 -0.982959 -1.224898 0.254209 6 1 0 -1.310523 -2.156439 -0.201252 7 1 0 -0.824228 -1.301066 1.327224 8 6 0 0.982974 -1.224887 -0.254208 9 6 0 1.426339 0.000010 0.280521 10 1 0 1.310552 -2.156423 0.201253 11 1 0 0.824242 -1.301058 -1.327223 12 6 0 0.983057 1.224894 -0.254194 13 1 0 1.310533 2.156439 0.201321 14 1 0 0.824224 1.301101 -1.327187 15 1 0 1.822710 -0.000012 1.295910 16 1 0 -1.822707 -0.000035 -1.295912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408105 0.000000 3 H 1.087432 2.160988 0.000000 4 H 1.087359 2.154091 1.817811 0.000000 5 C 2.449780 1.408148 3.427559 2.749017 0.000000 6 H 3.427534 2.160994 4.312862 3.811444 1.087434 7 H 2.749007 2.154098 3.811456 2.602156 1.087363 8 C 3.182009 2.702927 4.086116 3.485313 2.030611 9 C 2.703012 2.907326 3.517513 2.802399 2.702926 10 H 4.086165 3.517500 5.062897 4.216572 2.476032 11 H 3.485347 2.802398 4.216539 4.066273 2.402644 12 C 2.030795 2.703011 2.476129 2.402688 3.182008 13 H 2.476130 3.517513 2.651837 2.560559 4.086115 14 H 2.402686 2.802396 2.560555 3.124604 3.485311 15 H 3.233876 3.611296 4.087699 2.949611 3.233769 16 H 2.146680 1.090011 2.471990 3.093624 2.146705 6 7 8 9 10 6 H 0.000000 7 H 1.817797 0.000000 8 C 2.476030 2.402646 0.000000 9 C 3.517499 2.802399 1.408148 0.000000 10 H 2.651800 2.560612 1.087434 2.160994 0.000000 11 H 2.560607 3.124666 1.087363 2.154099 1.817797 12 C 4.086164 3.485346 2.449781 1.408105 3.427534 13 H 5.062896 4.216539 3.427559 2.160988 4.312862 14 H 4.216570 4.066272 2.749018 2.154091 3.811446 15 H 4.087642 2.949576 2.146704 1.090011 2.471981 16 H 2.471982 3.093620 3.233768 3.611294 4.087643 11 12 13 14 15 11 H 0.000000 12 C 2.749009 0.000000 13 H 3.811458 1.087432 0.000000 14 H 2.602159 1.087359 1.817811 0.000000 15 H 3.093620 2.146680 2.471990 3.093624 0.000000 16 H 2.949573 3.233874 4.087698 2.949606 4.472875 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 -0.982027 -1.224881 -0.258216 2 6 0 -1.427475 0.000010 0.274682 3 1 0 -1.311375 -2.156421 0.195956 4 1 0 -0.818806 -1.301089 -1.330550 5 6 0 -0.981908 1.224899 -0.258229 6 1 0 -1.311332 2.156441 0.195887 7 1 0 -0.818787 1.301067 -1.330586 8 6 0 0.981928 1.224885 0.258229 9 6 0 1.427476 -0.000013 -0.274681 10 1 0 1.311369 2.156421 -0.195888 11 1 0 0.818806 1.301057 1.330585 12 6 0 0.982007 -1.224896 0.258216 13 1 0 1.311342 -2.156441 -0.195956 14 1 0 0.818783 -1.301103 1.330549 15 1 0 1.827998 0.000009 -1.288440 16 1 0 -1.827996 0.000038 1.288441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4637926 3.9728302 2.4161544 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1451851145 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4913522. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.505289013 A.U. after 11 cycles Convg = 0.2090D-08 -V/T = 2.0062 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 0.000874930 -0.002185997 -0.001292314 2 6 -0.002793336 0.000002754 0.002431590 3 1 -0.001213624 0.000182881 -0.000256893 4 1 -0.000661515 0.000049632 0.000216229 5 6 0.000899393 0.002184173 -0.001296837 6 1 -0.001211886 -0.000183744 -0.000257211 7 1 -0.000661365 -0.000050343 0.000215770 8 6 -0.000899509 0.002184203 0.001296955 9 6 0.002793347 0.000002809 -0.002431580 10 1 0.001211776 -0.000183701 0.000257199 11 1 0.000661476 -0.000050268 -0.000215823 12 6 -0.000874808 -0.002186002 0.001292149 13 1 0.001213550 0.000182869 0.000256942 14 1 0.000661574 0.000049592 -0.000216177 15 1 -0.000274540 0.000000567 0.000069270 16 1 0.000274537 0.000000574 -0.000069267 ------------------------------------------------------------------- Cartesian Forces: Max 0.002793347 RMS 0.001161628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001750199 RMS 0.000451042 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.48D-03 DEPred=-2.60D-03 R= 9.56D-01 SS= 1.41D+00 RLast= 1.48D-01 DXNew= 5.0454D-01 4.4461D-01 Trust test= 9.56D-01 RLast= 1.48D-01 DXMaxT set to 4.45D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02273 0.02283 0.03139 0.03245 0.03525 Eigenvalues --- 0.04378 0.05150 0.05280 0.05306 0.05386 Eigenvalues --- 0.05638 0.06305 0.06615 0.07642 0.08263 Eigenvalues --- 0.10198 0.11124 0.11161 0.12520 0.14119 Eigenvalues --- 0.14447 0.14549 0.14725 0.15107 0.15287 Eigenvalues --- 0.15388 0.15633 0.18059 0.28736 0.28748 Eigenvalues --- 0.31059 0.31156 0.31181 0.32075 0.32590 Eigenvalues --- 0.33434 0.36476 0.36498 0.41556 0.44882 Eigenvalues --- 0.47451 0.52388 RFO step: Lambda=-2.05936351D-04 EMin= 2.27309075D-02 Quartic linear search produced a step of -0.00950. Iteration 1 RMS(Cart)= 0.00446822 RMS(Int)= 0.00001513 Iteration 2 RMS(Cart)= 0.00000961 RMS(Int)= 0.00001045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66093 -0.00175 -0.00034 -0.00204 -0.00238 2.65855 R2 2.05495 0.00018 -0.00021 0.00228 0.00207 2.05702 R3 2.05481 0.00009 -0.00023 0.00151 0.00127 2.05608 R4 3.83765 0.00027 -0.00019 0.01041 0.01022 3.84787 R5 4.67921 0.00072 -0.00036 0.01606 0.01571 4.69491 R6 4.54042 0.00026 -0.00018 0.01232 0.01213 4.55255 R7 2.66101 -0.00175 -0.00034 -0.00203 -0.00237 2.65864 R8 2.05982 -0.00003 -0.00025 0.00113 0.00087 2.06069 R9 4.67921 0.00072 -0.00036 0.01606 0.01571 4.69491 R10 4.54042 0.00026 -0.00018 0.01232 0.01213 4.55255 R11 2.05495 0.00018 -0.00021 0.00228 0.00207 2.05702 R12 2.05482 0.00009 -0.00023 0.00151 0.00127 2.05609 R13 3.83730 0.00026 -0.00018 0.01029 0.01010 3.84740 R14 4.67902 0.00072 -0.00036 0.01596 0.01560 4.69462 R15 4.54034 0.00026 -0.00018 0.01222 0.01204 4.55238 R16 4.67902 0.00072 -0.00036 0.01596 0.01560 4.69462 R17 4.54034 0.00026 -0.00018 0.01222 0.01204 4.55238 R18 2.66101 -0.00175 -0.00034 -0.00203 -0.00237 2.65864 R19 2.05495 0.00018 -0.00021 0.00228 0.00207 2.05702 R20 2.05482 0.00009 -0.00023 0.00151 0.00127 2.05609 R21 2.66093 -0.00175 -0.00034 -0.00204 -0.00238 2.65855 R22 2.05982 -0.00003 -0.00025 0.00113 0.00087 2.06069 R23 2.05495 0.00018 -0.00021 0.00228 0.00207 2.05702 R24 2.05481 0.00009 -0.00023 0.00151 0.00127 2.05608 A1 2.08439 -0.00053 -0.00007 -0.00382 -0.00391 2.08048 A2 2.07336 0.00006 0.00002 -0.00109 -0.00110 2.07226 A3 1.78208 0.00036 -0.00004 0.00510 0.00507 1.78715 A4 2.22780 0.00031 -0.00005 0.00368 0.00364 2.23144 A5 1.58524 0.00020 -0.00005 0.00535 0.00532 1.59056 A6 1.97938 0.00015 0.00007 -0.00049 -0.00043 1.97895 A7 1.51850 0.00032 0.00000 0.00452 0.00452 1.52302 A8 1.49437 0.00020 -0.00003 0.00298 0.00295 1.49732 A9 1.42973 0.00000 0.00005 0.00136 0.00141 1.43114 A10 2.13812 -0.00001 0.00003 0.00014 0.00016 2.13829 A11 0.76304 0.00000 -0.00002 -0.00189 -0.00191 0.76113 A12 2.10989 -0.00070 -0.00006 -0.00383 -0.00392 2.10596 A13 2.05809 0.00027 0.00004 0.00013 0.00016 2.05825 A14 2.05807 0.00027 0.00004 0.00014 0.00016 2.05823 A15 2.08433 -0.00053 -0.00007 -0.00383 -0.00392 2.08041 A16 2.07330 0.00006 0.00002 -0.00110 -0.00110 2.07220 A17 1.78212 0.00036 -0.00004 0.00512 0.00509 1.78722 A18 2.22786 0.00031 -0.00005 0.00371 0.00367 2.23153 A19 1.58526 0.00020 -0.00005 0.00536 0.00533 1.59059 A20 1.97935 0.00015 0.00007 -0.00050 -0.00044 1.97890 A21 1.51855 0.00032 0.00000 0.00451 0.00452 1.52307 A22 1.49446 0.00020 -0.00003 0.00298 0.00295 1.49741 A23 1.42987 0.00000 0.00005 0.00136 0.00142 1.43128 A24 2.13826 -0.00001 0.00003 0.00015 0.00018 2.13845 A25 0.76306 0.00000 -0.00002 -0.00187 -0.00189 0.76116 A26 1.78212 0.00036 -0.00004 0.00512 0.00509 1.78722 A27 0.76306 0.00000 -0.00002 -0.00187 -0.00189 0.76116 A28 2.22786 0.00031 -0.00005 0.00371 0.00367 2.23153 A29 1.51856 0.00032 0.00000 0.00451 0.00452 1.52307 A30 1.42986 0.00000 0.00005 0.00136 0.00142 1.43128 A31 1.58526 0.00020 -0.00005 0.00537 0.00533 1.59059 A32 1.49446 0.00020 -0.00003 0.00298 0.00295 1.49741 A33 2.13826 -0.00001 0.00003 0.00016 0.00018 2.13844 A34 2.08433 -0.00053 -0.00007 -0.00383 -0.00392 2.08041 A35 2.07331 0.00006 0.00002 -0.00110 -0.00110 2.07221 A36 1.97935 0.00015 0.00007 -0.00050 -0.00044 1.97890 A37 2.10989 -0.00070 -0.00006 -0.00383 -0.00392 2.10596 A38 2.05807 0.00027 0.00004 0.00014 0.00016 2.05823 A39 2.05809 0.00027 0.00004 0.00013 0.00016 2.05825 A40 1.78208 0.00036 -0.00004 0.00510 0.00507 1.78715 A41 0.76304 0.00000 -0.00002 -0.00189 -0.00191 0.76113 A42 2.22780 0.00031 -0.00005 0.00368 0.00364 2.23144 A43 1.51850 0.00032 0.00000 0.00452 0.00452 1.52302 A44 1.42973 0.00000 0.00005 0.00136 0.00141 1.43114 A45 1.58525 0.00020 -0.00005 0.00535 0.00532 1.59056 A46 1.49437 0.00020 -0.00003 0.00298 0.00295 1.49733 A47 2.13812 -0.00001 0.00003 0.00014 0.00016 2.13828 A48 2.08439 -0.00053 -0.00007 -0.00382 -0.00391 2.08048 A49 2.07336 0.00006 0.00002 -0.00109 -0.00110 2.07226 A50 1.97938 0.00015 0.00007 -0.00049 -0.00043 1.97895 D1 3.10077 -0.00009 0.00000 -0.00263 -0.00263 3.09814 D2 0.32322 0.00034 -0.00008 0.00824 0.00815 0.33137 D3 -0.63150 -0.00062 0.00005 -0.01267 -0.01261 -0.64411 D4 2.87413 -0.00018 -0.00003 -0.00180 -0.00183 2.87231 D5 1.18284 -0.00039 0.00011 -0.00837 -0.00826 1.17458 D6 -1.59471 0.00005 0.00003 0.00249 0.00252 -1.59219 D7 1.16247 -0.00033 0.00011 -0.00896 -0.00885 1.15362 D8 -1.61508 0.00011 0.00003 0.00191 0.00193 -1.61315 D9 1.60958 -0.00046 0.00006 -0.00918 -0.00911 1.60047 D10 -1.16797 -0.00002 -0.00002 0.00168 0.00167 -1.16630 D11 -0.94836 -0.00047 -0.00010 0.00005 -0.00004 -0.94840 D12 -3.10094 0.00009 0.00000 0.00260 0.00260 -3.09834 D13 0.63160 0.00062 -0.00005 0.01268 0.01262 0.64422 D14 -1.18290 0.00039 -0.00011 0.00836 0.00824 -1.17466 D15 -1.16256 0.00033 -0.00011 0.00894 0.00883 -1.15372 D16 -1.60963 0.00046 -0.00006 0.00916 0.00908 -1.60055 D17 -0.32339 -0.00035 0.00008 -0.00827 -0.00818 -0.33156 D18 -2.87403 0.00018 0.00003 0.00181 0.00184 -2.87219 D19 1.59465 -0.00005 -0.00003 -0.00251 -0.00254 1.59211 D20 1.61500 -0.00011 -0.00003 -0.00192 -0.00195 1.61305 D21 1.16792 0.00002 0.00002 -0.00171 -0.00170 1.16622 D22 0.94842 0.00047 0.00010 -0.00004 0.00005 0.94847 D23 -1.18290 0.00039 -0.00011 0.00836 0.00824 -1.17466 D24 1.59465 -0.00005 -0.00003 -0.00251 -0.00254 1.59211 D25 -1.16255 0.00033 -0.00011 0.00894 0.00883 -1.15372 D26 1.61500 -0.00011 -0.00003 -0.00192 -0.00195 1.61305 D27 -1.60963 0.00046 -0.00006 0.00916 0.00908 -1.60055 D28 1.16792 0.00002 0.00002 -0.00171 -0.00170 1.16623 D29 -3.10094 0.00009 0.00000 0.00260 0.00260 -3.09834 D30 -0.32339 -0.00035 0.00008 -0.00827 -0.00818 -0.33156 D31 0.63160 0.00062 -0.00005 0.01268 0.01262 0.64422 D32 -2.87403 0.00018 0.00003 0.00181 0.00184 -2.87219 D33 1.18283 -0.00039 0.00011 -0.00837 -0.00826 1.17458 D34 1.16246 -0.00033 0.00011 -0.00896 -0.00885 1.15361 D35 1.60957 -0.00046 0.00006 -0.00918 -0.00911 1.60047 D36 3.10077 -0.00009 0.00000 -0.00263 -0.00263 3.09814 D37 -0.63150 -0.00062 0.00005 -0.01267 -0.01261 -0.64411 D38 -1.59471 0.00005 0.00003 0.00249 0.00252 -1.59219 D39 -1.61508 0.00011 0.00003 0.00191 0.00193 -1.61316 D40 -1.16797 -0.00002 -0.00002 0.00168 0.00167 -1.16630 D41 0.32322 0.00034 -0.00008 0.00824 0.00815 0.33137 D42 2.87413 -0.00018 -0.00003 -0.00180 -0.00183 2.87230 Item Value Threshold Converged? Maximum Force 0.001750 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.016028 0.001800 NO RMS Displacement 0.004473 0.001200 NO Predicted change in Energy=-1.039134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985991 1.222426 0.253715 2 6 0 -1.434821 -0.000008 -0.278656 3 1 0 -1.316735 2.153754 -0.202497 4 1 0 -0.829773 1.299265 1.327728 5 6 0 -0.985844 -1.222440 0.253724 6 1 0 -1.316673 -2.153769 -0.202428 7 1 0 -0.829734 -1.299243 1.327759 8 6 0 0.985859 -1.222428 -0.253724 9 6 0 1.434821 0.000009 0.278656 10 1 0 1.316701 -2.153753 0.202428 11 1 0 0.829748 -1.299234 -1.327758 12 6 0 0.985975 1.222438 -0.253715 13 1 0 1.316709 2.153770 0.202497 14 1 0 0.829754 1.299276 -1.327727 15 1 0 1.830321 -0.000013 1.294879 16 1 0 -1.830319 -0.000035 -1.294880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406845 0.000000 3 H 1.088527 2.158341 0.000000 4 H 1.088031 2.152827 1.819030 0.000000 5 C 2.444866 1.406893 3.422909 2.745330 0.000000 6 H 3.422880 2.158345 4.307522 3.808135 1.088530 7 H 2.745323 2.152838 3.808154 2.598508 1.088035 8 C 3.181666 2.711940 4.086950 3.486609 2.035956 9 C 2.712057 2.923258 3.527206 2.813717 2.711940 10 H 4.087004 3.527170 5.064934 4.218647 2.484288 11 H 3.486651 2.813694 4.218617 4.069129 2.409016 12 C 2.036206 2.712056 2.484440 2.409108 3.181665 13 H 2.484441 3.527206 2.664403 2.569767 4.086950 14 H 2.409107 2.813714 2.569765 3.131369 3.486608 15 H 3.241911 3.624522 4.096926 2.960625 3.241776 16 H 2.146031 1.090472 2.468983 3.093113 2.146063 6 7 8 9 10 6 H 0.000000 7 H 1.819010 0.000000 8 C 2.484287 2.409018 0.000000 9 C 3.527169 2.813696 1.406893 0.000000 10 H 2.664313 2.569774 1.088530 2.158345 0.000000 11 H 2.569771 3.131399 1.088035 2.152838 1.819010 12 C 4.087003 3.486651 2.444866 1.406845 3.422881 13 H 5.064933 4.218617 3.422909 2.158341 4.307522 14 H 4.218645 4.069129 2.745331 2.152827 3.808136 15 H 4.096848 2.960569 2.146063 1.090472 2.468978 16 H 2.468978 3.093113 3.241775 3.624521 4.096848 11 12 13 14 15 11 H 0.000000 12 C 2.745325 0.000000 13 H 3.808155 1.088527 0.000000 14 H 2.598510 1.088031 1.819030 0.000000 15 H 3.093113 2.146031 2.468983 3.093113 0.000000 16 H 2.960566 3.241909 4.096925 2.960621 4.484098 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 -0.985023 -1.222428 -0.257436 2 6 0 -1.435862 0.000005 0.273237 3 1 0 -1.317485 -2.153757 0.197524 4 1 0 -0.824751 -1.299267 -1.330851 5 6 0 -0.984882 1.222437 -0.257444 6 1 0 -1.317433 2.153766 0.197456 7 1 0 -0.824718 1.299241 -1.330882 8 6 0 0.984891 1.222430 0.257444 9 6 0 1.435863 -0.000006 -0.273237 10 1 0 1.317450 2.153756 -0.197456 11 1 0 0.824726 1.299236 1.330882 12 6 0 0.985013 -1.222436 0.257435 13 1 0 1.317469 -2.153766 -0.197524 14 1 0 0.824739 -1.299274 1.330850 15 1 0 1.835196 0.000017 -1.287959 16 1 0 -1.835194 0.000031 1.287961 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4791849 3.9424521 2.4085442 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9633777300 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4913522. SCF Done: E(RB3LYP) = -234.505421827 A.U. after 9 cycles Convg = 0.7182D-09 -V/T = 2.0062 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 0.000372757 0.000043183 -0.000687244 2 6 -0.000745801 0.000007299 0.001031637 3 1 -0.000585775 -0.000152751 0.000135227 4 1 -0.000298296 0.000059139 -0.000256269 5 6 0.000404445 -0.000049622 -0.000691853 6 1 -0.000584219 0.000151949 0.000135191 7 1 -0.000300174 -0.000059352 -0.000255776 8 6 -0.000404499 -0.000049561 0.000691843 9 6 0.000745827 0.000007280 -0.001031608 10 1 0.000584153 0.000151956 -0.000135158 11 1 0.000300248 -0.000059305 0.000255769 12 6 -0.000372725 0.000043216 0.000687186 13 1 0.000585731 -0.000152762 -0.000135190 14 1 0.000298347 0.000059113 0.000256244 15 1 -0.000211931 0.000000107 -0.000253755 16 1 0.000211911 0.000000110 0.000253755 ------------------------------------------------------------------- Cartesian Forces: Max 0.001031637 RMS 0.000411916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000307127 RMS 0.000149406 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.33D-04 DEPred=-1.04D-04 R= 1.28D+00 SS= 1.41D+00 RLast= 6.51D-02 DXNew= 7.4774D-01 1.9529D-01 Trust test= 1.28D+00 RLast= 6.51D-02 DXMaxT set to 4.45D-01 ITU= 1 1 0 Eigenvalues --- 0.02202 0.02275 0.02402 0.03141 0.03247 Eigenvalues --- 0.04295 0.05001 0.05137 0.05315 0.05382 Eigenvalues --- 0.05654 0.06309 0.06611 0.07671 0.08129 Eigenvalues --- 0.10167 0.11091 0.11127 0.13190 0.14095 Eigenvalues --- 0.14353 0.14494 0.15076 0.15085 0.15260 Eigenvalues --- 0.15380 0.16455 0.18068 0.28750 0.28762 Eigenvalues --- 0.31063 0.31162 0.31933 0.32083 0.32584 Eigenvalues --- 0.34057 0.36498 0.37019 0.41639 0.44877 Eigenvalues --- 0.47451 0.52285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.05998365D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39980 -0.39980 Iteration 1 RMS(Cart)= 0.00300035 RMS(Int)= 0.00001038 Iteration 2 RMS(Cart)= 0.00000660 RMS(Int)= 0.00000817 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000817 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65855 -0.00020 -0.00095 0.00062 -0.00033 2.65822 R2 2.05702 -0.00010 0.00083 -0.00015 0.00068 2.05770 R3 2.05608 -0.00027 0.00051 -0.00079 -0.00028 2.05580 R4 3.84787 0.00002 0.00409 0.00059 0.00467 3.85254 R5 4.69491 0.00026 0.00628 0.00495 0.01123 4.70614 R6 4.55255 0.00005 0.00485 0.00141 0.00626 4.55881 R7 2.65864 -0.00019 -0.00095 0.00065 -0.00030 2.65834 R8 2.06069 -0.00031 0.00035 -0.00092 -0.00057 2.06013 R9 4.69491 0.00026 0.00628 0.00495 0.01123 4.70614 R10 4.55255 0.00005 0.00485 0.00141 0.00625 4.55881 R11 2.05702 -0.00010 0.00083 -0.00015 0.00068 2.05770 R12 2.05609 -0.00027 0.00051 -0.00079 -0.00028 2.05581 R13 3.84740 0.00002 0.00404 0.00042 0.00445 3.85185 R14 4.69462 0.00025 0.00624 0.00481 0.01105 4.70567 R15 4.55238 0.00005 0.00481 0.00131 0.00612 4.55850 R16 4.69462 0.00025 0.00624 0.00481 0.01105 4.70567 R17 4.55238 0.00005 0.00481 0.00131 0.00612 4.55850 R18 2.65864 -0.00019 -0.00095 0.00065 -0.00030 2.65834 R19 2.05702 -0.00010 0.00083 -0.00015 0.00068 2.05770 R20 2.05609 -0.00027 0.00051 -0.00079 -0.00028 2.05581 R21 2.65855 -0.00020 -0.00095 0.00062 -0.00033 2.65822 R22 2.06069 -0.00031 0.00035 -0.00092 -0.00057 2.06013 R23 2.05702 -0.00010 0.00083 -0.00015 0.00068 2.05770 R24 2.05608 -0.00027 0.00051 -0.00079 -0.00028 2.05580 A1 2.08048 -0.00007 -0.00156 0.00012 -0.00146 2.07902 A2 2.07226 -0.00001 -0.00044 -0.00080 -0.00125 2.07101 A3 1.78715 -0.00001 0.00203 0.00038 0.00240 1.78955 A4 2.23144 -0.00008 0.00146 -0.00048 0.00097 2.23241 A5 1.59056 0.00013 0.00213 0.00220 0.00432 1.59489 A6 1.97895 -0.00007 -0.00017 -0.00155 -0.00174 1.97721 A7 1.52302 0.00030 0.00181 0.00368 0.00549 1.52851 A8 1.49732 0.00011 0.00118 0.00170 0.00289 1.50022 A9 1.43114 0.00003 0.00056 0.00012 0.00069 1.43183 A10 2.13829 0.00001 0.00007 0.00010 0.00016 2.13845 A11 0.76113 -0.00012 -0.00076 -0.00117 -0.00193 0.75920 A12 2.10596 0.00022 -0.00157 0.00391 0.00232 2.10828 A13 2.05825 -0.00013 0.00006 -0.00231 -0.00225 2.05600 A14 2.05823 -0.00013 0.00007 -0.00231 -0.00225 2.05598 A15 2.08041 -0.00007 -0.00157 0.00010 -0.00148 2.07893 A16 2.07220 -0.00001 -0.00044 -0.00081 -0.00126 2.07094 A17 1.78722 -0.00001 0.00204 0.00041 0.00244 1.78966 A18 2.23153 -0.00008 0.00147 -0.00044 0.00103 2.23256 A19 1.59059 0.00013 0.00213 0.00222 0.00435 1.59494 A20 1.97890 -0.00007 -0.00018 -0.00156 -0.00176 1.97715 A21 1.52307 0.00030 0.00181 0.00368 0.00549 1.52856 A22 1.49741 0.00011 0.00118 0.00170 0.00289 1.50030 A23 1.43128 0.00004 0.00057 0.00014 0.00071 1.43199 A24 2.13845 0.00001 0.00007 0.00014 0.00021 2.13865 A25 0.76116 -0.00012 -0.00076 -0.00115 -0.00191 0.75925 A26 1.78722 -0.00001 0.00204 0.00041 0.00244 1.78966 A27 0.76116 -0.00012 -0.00076 -0.00115 -0.00191 0.75925 A28 2.23153 -0.00008 0.00147 -0.00044 0.00103 2.23256 A29 1.52307 0.00030 0.00181 0.00368 0.00549 1.52856 A30 1.43128 0.00004 0.00057 0.00014 0.00071 1.43199 A31 1.59059 0.00013 0.00213 0.00222 0.00435 1.59494 A32 1.49741 0.00011 0.00118 0.00170 0.00289 1.50030 A33 2.13844 0.00001 0.00007 0.00014 0.00021 2.13865 A34 2.08041 -0.00007 -0.00157 0.00010 -0.00148 2.07893 A35 2.07221 -0.00001 -0.00044 -0.00081 -0.00126 2.07094 A36 1.97890 -0.00007 -0.00018 -0.00156 -0.00176 1.97715 A37 2.10596 0.00022 -0.00157 0.00391 0.00232 2.10828 A38 2.05823 -0.00013 0.00007 -0.00231 -0.00225 2.05598 A39 2.05825 -0.00013 0.00006 -0.00231 -0.00225 2.05600 A40 1.78715 -0.00001 0.00203 0.00038 0.00240 1.78955 A41 0.76113 -0.00012 -0.00076 -0.00117 -0.00193 0.75920 A42 2.23144 -0.00008 0.00146 -0.00048 0.00097 2.23241 A43 1.52302 0.00030 0.00181 0.00368 0.00549 1.52851 A44 1.43114 0.00003 0.00057 0.00012 0.00069 1.43183 A45 1.59056 0.00013 0.00213 0.00220 0.00432 1.59489 A46 1.49733 0.00011 0.00118 0.00170 0.00289 1.50022 A47 2.13828 0.00001 0.00007 0.00010 0.00016 2.13845 A48 2.08048 -0.00007 -0.00156 0.00012 -0.00146 2.07902 A49 2.07226 -0.00001 -0.00044 -0.00080 -0.00125 2.07101 A50 1.97895 -0.00007 -0.00017 -0.00155 -0.00174 1.97721 D1 3.09814 0.00009 -0.00105 0.00096 -0.00010 3.09803 D2 0.33137 0.00022 0.00326 0.00359 0.00683 0.33820 D3 -0.64411 -0.00021 -0.00504 -0.00354 -0.00857 -0.65268 D4 2.87231 -0.00008 -0.00073 -0.00091 -0.00164 2.87067 D5 1.17458 -0.00009 -0.00330 -0.00269 -0.00599 1.16859 D6 -1.59219 0.00003 0.00101 -0.00006 0.00094 -1.59125 D7 1.15362 -0.00023 -0.00354 -0.00446 -0.00800 1.14561 D8 -1.61315 -0.00010 0.00077 -0.00184 -0.00107 -1.61422 D9 1.60047 -0.00011 -0.00364 -0.00221 -0.00585 1.59462 D10 -1.16630 0.00002 0.00067 0.00041 0.00108 -1.16522 D11 -0.94840 0.00024 -0.00001 0.00467 0.00467 -0.94373 D12 -3.09834 -0.00009 0.00104 -0.00100 0.00005 -3.09828 D13 0.64422 0.00021 0.00504 0.00357 0.00861 0.65283 D14 -1.17466 0.00009 0.00329 0.00267 0.00597 -1.16869 D15 -1.15372 0.00023 0.00353 0.00445 0.00798 -1.14575 D16 -1.60055 0.00011 0.00363 0.00219 0.00582 -1.59473 D17 -0.33156 -0.00022 -0.00327 -0.00363 -0.00688 -0.33845 D18 -2.87219 0.00008 0.00073 0.00095 0.00167 -2.87052 D19 1.59211 -0.00003 -0.00101 0.00005 -0.00097 1.59114 D20 1.61305 0.00010 -0.00078 0.00182 0.00104 1.61409 D21 1.16622 -0.00002 -0.00068 -0.00044 -0.00112 1.16510 D22 0.94847 -0.00024 0.00002 -0.00467 -0.00466 0.94380 D23 -1.17466 0.00009 0.00329 0.00267 0.00597 -1.16869 D24 1.59211 -0.00003 -0.00102 0.00005 -0.00097 1.59115 D25 -1.15372 0.00023 0.00353 0.00445 0.00798 -1.14574 D26 1.61305 0.00010 -0.00078 0.00182 0.00104 1.61409 D27 -1.60055 0.00011 0.00363 0.00219 0.00582 -1.59473 D28 1.16623 -0.00002 -0.00068 -0.00044 -0.00112 1.16511 D29 -3.09834 -0.00009 0.00104 -0.00100 0.00005 -3.09828 D30 -0.33156 -0.00022 -0.00327 -0.00363 -0.00688 -0.33844 D31 0.64422 0.00021 0.00504 0.00357 0.00861 0.65283 D32 -2.87219 0.00008 0.00073 0.00095 0.00167 -2.87052 D33 1.17458 -0.00009 -0.00330 -0.00269 -0.00599 1.16859 D34 1.15361 -0.00023 -0.00354 -0.00446 -0.00800 1.14561 D35 1.60047 -0.00011 -0.00364 -0.00221 -0.00585 1.59461 D36 3.09814 0.00009 -0.00105 0.00096 -0.00011 3.09803 D37 -0.64411 -0.00021 -0.00504 -0.00354 -0.00857 -0.65268 D38 -1.59219 0.00003 0.00101 -0.00006 0.00094 -1.59125 D39 -1.61316 -0.00010 0.00077 -0.00184 -0.00107 -1.61422 D40 -1.16630 0.00002 0.00067 0.00041 0.00108 -1.16522 D41 0.33137 0.00022 0.00326 0.00359 0.00683 0.33820 D42 2.87230 -0.00008 -0.00073 -0.00091 -0.00164 2.87067 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000149 0.000300 YES Maximum Displacement 0.010375 0.001800 NO RMS Displacement 0.003000 0.001200 NO Predicted change in Energy=-2.802445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987418 1.223089 0.253125 2 6 0 -1.438111 -0.000007 -0.275681 3 1 0 -1.322225 2.153240 -0.203380 4 1 0 -0.833630 1.302127 1.327178 5 6 0 -0.987214 -1.223101 0.253124 6 1 0 -1.322118 -2.153253 -0.203316 7 1 0 -0.833568 -1.302110 1.327204 8 6 0 0.987228 -1.223089 -0.253124 9 6 0 1.438111 0.000011 0.275681 10 1 0 1.322145 -2.153237 0.203316 11 1 0 0.833582 -1.302101 -1.327203 12 6 0 0.987402 1.223101 -0.253125 13 1 0 1.322199 2.153256 0.203380 14 1 0 0.833612 1.302138 -1.327178 15 1 0 1.832438 -0.000013 1.292037 16 1 0 -1.832437 -0.000036 -1.292038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406671 0.000000 3 H 1.088886 2.157574 0.000000 4 H 1.087882 2.151768 1.818165 0.000000 5 C 2.446190 1.406735 3.423493 2.748447 0.000000 6 H 3.423456 2.157582 4.306493 3.810602 1.088890 7 H 2.748445 2.151787 3.810632 2.604238 1.087887 8 C 3.184227 2.716378 4.090923 3.491361 2.038310 9 C 2.716545 2.928592 3.533461 2.821695 2.716379 10 H 4.090983 3.533391 5.069895 4.224923 2.490135 11 H 3.491427 2.821655 4.224909 4.075210 2.412255 12 C 2.038676 2.716545 2.490383 2.412418 3.184227 13 H 2.490384 3.533461 2.675524 2.575838 4.090923 14 H 2.412417 2.821693 2.575836 3.134534 3.491360 15 H 3.244519 3.626877 4.101789 2.967276 3.244337 16 H 2.144206 1.090172 2.466189 3.090879 2.144252 6 7 8 9 10 6 H 0.000000 7 H 1.818136 0.000000 8 C 2.490134 2.412256 0.000000 9 C 3.533391 2.821656 1.406735 0.000000 10 H 2.675346 2.575779 1.088890 2.157582 0.000000 11 H 2.575777 3.134528 1.087887 2.151787 1.818136 12 C 4.090982 3.491427 2.446190 1.406671 3.423456 13 H 5.069895 4.224910 3.423493 2.157574 4.306493 14 H 4.224922 4.075210 2.748447 2.151768 3.810602 15 H 4.101677 2.967201 2.144252 1.090172 2.466189 16 H 2.466189 3.090885 3.244336 3.626875 4.101676 11 12 13 14 15 11 H 0.000000 12 C 2.748445 0.000000 13 H 3.810632 1.088886 0.000000 14 H 2.604238 1.087882 1.818165 0.000000 15 H 3.090885 2.144206 2.466189 3.090879 0.000000 16 H 2.967198 3.244518 4.101788 2.967273 4.484279 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 -0.986699 -1.223093 -0.255890 2 6 0 -1.438877 0.000001 0.271652 3 1 0 -1.322779 -2.153245 0.199676 4 1 0 -0.829903 -1.302131 -1.329508 5 6 0 -0.986507 1.223097 -0.255888 6 1 0 -1.322693 2.153248 0.199612 7 1 0 -0.829853 1.302107 -1.329534 8 6 0 0.986510 1.223095 0.255888 9 6 0 1.438878 -0.000003 -0.271652 10 1 0 1.322699 2.153244 -0.199612 11 1 0 0.829855 1.302105 1.329533 12 6 0 0.986695 -1.223096 0.255889 13 1 0 1.322774 -2.153249 -0.199676 14 1 0 0.829898 -1.302133 1.329507 15 1 0 1.836050 0.000022 -1.286900 16 1 0 -1.836048 0.000027 1.286901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4782418 3.9306297 2.4021392 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8177150500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4913522. SCF Done: E(RB3LYP) = -234.505455018 A.U. after 8 cycles Convg = 0.3264D-08 -V/T = 2.0062 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 0.000128772 0.000347297 -0.000199319 2 6 0.000195475 0.000011968 0.000053728 3 1 -0.000244651 -0.000304477 0.000069796 4 1 0.000057157 0.000060672 -0.000106136 5 6 0.000174642 -0.000359014 -0.000205555 6 1 -0.000243698 0.000304045 0.000070212 7 1 0.000052641 -0.000060230 -0.000104371 8 6 -0.000174654 -0.000358990 0.000205500 9 6 -0.000195464 0.000011935 -0.000053708 10 1 0.000243664 0.000304050 -0.000070173 11 1 -0.000052600 -0.000060210 0.000104381 12 6 -0.000128782 0.000347323 0.000199298 13 1 0.000244634 -0.000304477 -0.000069774 14 1 -0.000057111 0.000060655 0.000106116 15 1 0.000069488 -0.000000271 -0.000025815 16 1 -0.000069513 -0.000000275 0.000025819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359014 RMS 0.000179695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000254888 RMS 0.000084606 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.32D-05 DEPred=-2.80D-05 R= 1.18D+00 SS= 1.41D+00 RLast= 4.60D-02 DXNew= 7.4774D-01 1.3785D-01 Trust test= 1.18D+00 RLast= 4.60D-02 DXMaxT set to 4.45D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02007 0.02277 0.02309 0.03139 0.03242 Eigenvalues --- 0.04246 0.04908 0.05130 0.05325 0.05371 Eigenvalues --- 0.05666 0.06317 0.06613 0.07694 0.08016 Eigenvalues --- 0.10185 0.11079 0.11115 0.13419 0.14084 Eigenvalues --- 0.14309 0.14469 0.15063 0.15072 0.15251 Eigenvalues --- 0.15380 0.16559 0.18081 0.28749 0.28761 Eigenvalues --- 0.31062 0.31158 0.32070 0.32084 0.32566 Eigenvalues --- 0.33830 0.36498 0.36785 0.41668 0.44897 Eigenvalues --- 0.47451 0.53426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.47062036D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35066 -0.43030 0.07964 Iteration 1 RMS(Cart)= 0.00132182 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65822 0.00006 0.00007 -0.00006 0.00001 2.65824 R2 2.05770 -0.00019 0.00007 -0.00043 -0.00036 2.05734 R3 2.05580 -0.00006 -0.00020 0.00017 -0.00003 2.05577 R4 3.85254 -0.00007 0.00082 -0.00113 -0.00030 3.85224 R5 4.70614 0.00004 0.00269 0.00121 0.00390 4.71004 R6 4.55881 -0.00006 0.00123 -0.00159 -0.00037 4.55844 R7 2.65834 0.00007 0.00008 -0.00002 0.00006 2.65840 R8 2.06013 0.00001 -0.00027 0.00039 0.00012 2.06024 R9 4.70614 0.00004 0.00269 0.00121 0.00390 4.71004 R10 4.55881 -0.00006 0.00123 -0.00159 -0.00037 4.55844 R11 2.05770 -0.00019 0.00007 -0.00043 -0.00035 2.05735 R12 2.05581 -0.00006 -0.00020 0.00017 -0.00003 2.05578 R13 3.85185 -0.00008 0.00076 -0.00135 -0.00059 3.85126 R14 4.70567 0.00003 0.00263 0.00104 0.00367 4.70934 R15 4.55850 -0.00007 0.00119 -0.00170 -0.00052 4.55799 R16 4.70567 0.00003 0.00263 0.00104 0.00367 4.70934 R17 4.55850 -0.00007 0.00119 -0.00170 -0.00052 4.55799 R18 2.65834 0.00007 0.00008 -0.00002 0.00006 2.65840 R19 2.05770 -0.00019 0.00007 -0.00043 -0.00035 2.05735 R20 2.05581 -0.00006 -0.00020 0.00017 -0.00003 2.05578 R21 2.65822 0.00006 0.00007 -0.00006 0.00001 2.65824 R22 2.06013 0.00001 -0.00027 0.00039 0.00012 2.06024 R23 2.05770 -0.00019 0.00007 -0.00043 -0.00036 2.05734 R24 2.05580 -0.00006 -0.00020 0.00017 -0.00003 2.05577 A1 2.07902 -0.00011 -0.00020 -0.00116 -0.00137 2.07765 A2 2.07101 0.00007 -0.00035 0.00064 0.00029 2.07130 A3 1.78955 -0.00004 0.00044 -0.00002 0.00042 1.78997 A4 2.23241 -0.00011 0.00005 -0.00040 -0.00036 2.23205 A5 1.59489 0.00004 0.00109 0.00024 0.00132 1.59621 A6 1.97721 -0.00001 -0.00058 -0.00008 -0.00066 1.97655 A7 1.52851 0.00025 0.00156 0.00220 0.00377 1.53228 A8 1.50022 0.00003 0.00078 0.00069 0.00147 1.50169 A9 1.43183 -0.00004 0.00013 -0.00072 -0.00059 1.43124 A10 2.13845 -0.00001 0.00004 -0.00027 -0.00023 2.13822 A11 0.75920 -0.00005 -0.00053 -0.00006 -0.00059 0.75861 A12 2.10828 0.00013 0.00113 0.00029 0.00142 2.10970 A13 2.05600 -0.00006 -0.00080 0.00001 -0.00079 2.05520 A14 2.05598 -0.00006 -0.00080 0.00000 -0.00080 2.05518 A15 2.07893 -0.00011 -0.00021 -0.00118 -0.00140 2.07754 A16 2.07094 0.00007 -0.00036 0.00062 0.00027 2.07121 A17 1.78966 -0.00004 0.00045 0.00002 0.00047 1.79012 A18 2.23256 -0.00010 0.00007 -0.00035 -0.00029 2.23227 A19 1.59494 0.00004 0.00110 0.00027 0.00136 1.59631 A20 1.97715 -0.00001 -0.00058 -0.00010 -0.00068 1.97646 A21 1.52856 0.00025 0.00156 0.00221 0.00378 1.53234 A22 1.50030 0.00003 0.00078 0.00070 0.00148 1.50178 A23 1.43199 -0.00004 0.00014 -0.00069 -0.00055 1.43144 A24 2.13865 -0.00001 0.00006 -0.00021 -0.00015 2.13850 A25 0.75925 -0.00005 -0.00052 -0.00004 -0.00056 0.75869 A26 1.78966 -0.00004 0.00045 0.00002 0.00047 1.79012 A27 0.75925 -0.00005 -0.00052 -0.00004 -0.00056 0.75869 A28 2.23256 -0.00010 0.00007 -0.00035 -0.00029 2.23227 A29 1.52856 0.00025 0.00156 0.00221 0.00378 1.53234 A30 1.43199 -0.00004 0.00014 -0.00069 -0.00055 1.43144 A31 1.59494 0.00004 0.00110 0.00027 0.00136 1.59631 A32 1.50030 0.00003 0.00078 0.00070 0.00148 1.50178 A33 2.13865 -0.00001 0.00006 -0.00021 -0.00015 2.13850 A34 2.07893 -0.00011 -0.00021 -0.00118 -0.00140 2.07754 A35 2.07094 0.00007 -0.00036 0.00062 0.00027 2.07121 A36 1.97715 -0.00001 -0.00058 -0.00010 -0.00068 1.97646 A37 2.10828 0.00013 0.00113 0.00029 0.00142 2.10970 A38 2.05598 -0.00006 -0.00080 0.00000 -0.00080 2.05518 A39 2.05600 -0.00006 -0.00080 0.00001 -0.00079 2.05520 A40 1.78955 -0.00004 0.00044 -0.00002 0.00042 1.78997 A41 0.75920 -0.00005 -0.00053 -0.00006 -0.00059 0.75861 A42 2.23241 -0.00011 0.00005 -0.00040 -0.00036 2.23205 A43 1.52851 0.00025 0.00156 0.00220 0.00377 1.53228 A44 1.43183 -0.00004 0.00013 -0.00072 -0.00059 1.43124 A45 1.59489 0.00004 0.00109 0.00024 0.00132 1.59621 A46 1.50022 0.00003 0.00078 0.00069 0.00147 1.50169 A47 2.13845 -0.00001 0.00004 -0.00027 -0.00023 2.13822 A48 2.07902 -0.00011 -0.00020 -0.00116 -0.00137 2.07765 A49 2.07101 0.00007 -0.00035 0.00064 0.00029 2.07130 A50 1.97721 -0.00001 -0.00058 -0.00008 -0.00066 1.97655 D1 3.09803 0.00010 0.00017 0.00116 0.00133 3.09936 D2 0.33820 0.00007 0.00175 0.00029 0.00203 0.34023 D3 -0.65268 0.00000 -0.00200 0.00008 -0.00192 -0.65461 D4 2.87067 -0.00003 -0.00043 -0.00079 -0.00122 2.86945 D5 1.16859 0.00002 -0.00144 -0.00016 -0.00161 1.16698 D6 -1.59125 -0.00001 0.00013 -0.00103 -0.00090 -1.59215 D7 1.14561 -0.00008 -0.00210 -0.00068 -0.00278 1.14283 D8 -1.61422 -0.00011 -0.00053 -0.00155 -0.00208 -1.61630 D9 1.59462 0.00004 -0.00133 0.00022 -0.00111 1.59351 D10 -1.16522 0.00001 0.00025 -0.00065 -0.00040 -1.16562 D11 -0.94373 0.00010 0.00164 0.00033 0.00197 -0.94176 D12 -3.09828 -0.00010 -0.00019 -0.00122 -0.00140 -3.09968 D13 0.65283 0.00001 0.00201 -0.00003 0.00199 0.65482 D14 -1.16869 -0.00002 0.00144 0.00014 0.00158 -1.16712 D15 -1.14575 0.00008 0.00209 0.00066 0.00275 -1.14299 D16 -1.59473 -0.00005 0.00132 -0.00026 0.00106 -1.59367 D17 -0.33845 -0.00007 -0.00176 -0.00035 -0.00211 -0.34055 D18 -2.87052 0.00004 0.00044 0.00084 0.00128 -2.86924 D19 1.59114 0.00001 -0.00014 0.00101 0.00087 1.59202 D20 1.61409 0.00011 0.00052 0.00153 0.00205 1.61614 D21 1.16510 -0.00002 -0.00026 0.00061 0.00036 1.16546 D22 0.94380 -0.00011 -0.00164 -0.00032 -0.00196 0.94184 D23 -1.16869 -0.00002 0.00144 0.00014 0.00158 -1.16712 D24 1.59115 0.00001 -0.00014 0.00101 0.00087 1.59202 D25 -1.14574 0.00008 0.00209 0.00066 0.00275 -1.14299 D26 1.61409 0.00011 0.00052 0.00153 0.00205 1.61614 D27 -1.59473 -0.00005 0.00132 -0.00026 0.00106 -1.59367 D28 1.16511 -0.00002 -0.00026 0.00061 0.00036 1.16546 D29 -3.09828 -0.00010 -0.00019 -0.00122 -0.00140 -3.09968 D30 -0.33844 -0.00007 -0.00176 -0.00035 -0.00211 -0.34055 D31 0.65283 0.00001 0.00201 -0.00003 0.00199 0.65482 D32 -2.87052 0.00004 0.00044 0.00084 0.00128 -2.86923 D33 1.16859 0.00002 -0.00144 -0.00016 -0.00161 1.16698 D34 1.14561 -0.00008 -0.00210 -0.00068 -0.00278 1.14283 D35 1.59461 0.00004 -0.00133 0.00022 -0.00111 1.59350 D36 3.09803 0.00010 0.00017 0.00116 0.00133 3.09936 D37 -0.65268 0.00000 -0.00200 0.00008 -0.00192 -0.65461 D38 -1.59125 -0.00001 0.00013 -0.00103 -0.00090 -1.59215 D39 -1.61422 -0.00011 -0.00053 -0.00155 -0.00208 -1.61630 D40 -1.16522 0.00001 0.00025 -0.00065 -0.00040 -1.16562 D41 0.33820 0.00007 0.00175 0.00029 0.00203 0.34023 D42 2.87067 -0.00003 -0.00043 -0.00079 -0.00122 2.86945 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.005199 0.001800 NO RMS Displacement 0.001322 0.001200 NO Predicted change in Energy=-4.603254D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987441 1.223599 0.252707 2 6 0 -1.438168 -0.000003 -0.274918 3 1 0 -1.324976 2.152436 -0.204015 4 1 0 -0.834069 1.304134 1.326691 5 6 0 -0.987163 -1.223610 0.252694 6 1 0 -1.324817 -2.152445 -0.203958 7 1 0 -0.833990 -1.304124 1.326713 8 6 0 0.987178 -1.223598 -0.252693 9 6 0 1.438168 0.000014 0.274919 10 1 0 1.324844 -2.152429 0.203959 11 1 0 0.834005 -1.304114 -1.326713 12 6 0 0.987426 1.223611 -0.252707 13 1 0 1.324950 2.152452 0.204015 14 1 0 0.834051 1.304144 -1.326690 15 1 0 1.832949 -0.000015 1.291165 16 1 0 -1.832948 -0.000038 -1.291166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406679 0.000000 3 H 1.088698 2.156579 0.000000 4 H 1.087865 2.151944 1.817599 0.000000 5 C 2.447209 1.406767 3.423505 2.750709 0.000000 6 H 3.423454 2.156592 4.304881 3.812042 1.088703 7 H 2.750712 2.151972 3.812086 2.608258 1.087871 8 C 3.184858 2.716612 4.092191 3.492968 2.037998 9 C 2.716842 2.928417 3.535146 2.823121 2.716612 10 H 4.092261 3.535037 5.071474 4.227205 2.492078 11 H 3.493074 2.823074 4.227219 4.077497 2.411982 12 C 2.038515 2.716842 2.492446 2.412224 3.184858 13 H 2.492447 3.535146 2.681155 2.577092 4.092191 14 H 2.412223 2.823120 2.577091 3.134175 3.492967 15 H 3.245031 3.626682 4.103791 2.969015 3.244787 16 H 2.143761 1.090234 2.464361 3.090598 2.143824 6 7 8 9 10 6 H 0.000000 7 H 1.817557 0.000000 8 C 2.492077 2.411983 0.000000 9 C 3.535037 2.823075 1.406767 0.000000 10 H 2.680876 2.576968 1.088703 2.156592 0.000000 11 H 2.576966 3.134147 1.087871 2.151972 1.817557 12 C 4.092261 3.493074 2.447209 1.406679 3.423454 13 H 5.071473 4.227220 3.423505 2.156579 4.304881 14 H 4.227204 4.077496 2.750709 2.151944 3.812042 15 H 4.103637 2.968927 2.143824 1.090234 2.464361 16 H 2.464361 3.090606 3.244785 3.626681 4.103636 11 12 13 14 15 11 H 0.000000 12 C 2.750712 0.000000 13 H 3.812086 1.088698 0.000000 14 H 2.608258 1.087865 1.817599 0.000000 15 H 3.090606 2.143761 2.464361 3.090598 0.000000 16 H 2.968925 3.245030 4.103790 2.969013 4.484109 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 -0.986722 -1.223603 -0.255473 2 6 0 -1.438933 -0.000003 0.270887 3 1 0 -1.325530 -2.152442 0.200301 4 1 0 -0.830340 -1.304137 -1.329023 5 6 0 -0.986458 1.223606 -0.255459 6 1 0 -1.325396 2.152439 0.200245 7 1 0 -0.830276 1.304121 -1.329045 8 6 0 0.986458 1.223606 0.255459 9 6 0 1.438933 -0.000004 -0.270887 10 1 0 1.325397 2.152438 -0.200245 11 1 0 0.830276 1.304120 1.329045 12 6 0 0.986721 -1.223603 0.255473 13 1 0 1.325529 -2.152443 -0.200301 14 1 0 0.830338 -1.304138 1.329023 15 1 0 1.836561 0.000027 -1.286023 16 1 0 -1.836559 0.000029 1.286024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4767426 3.9303458 2.4009367 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7966881199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4913522. SCF Done: E(RB3LYP) = -234.505462223 A.U. after 7 cycles Convg = 0.4573D-08 -V/T = 2.0062 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 0.000077308 0.000213912 0.000021340 2 6 0.000258238 0.000016806 -0.000156414 3 1 -0.000124815 -0.000135597 -0.000037343 4 1 0.000097826 0.000010621 -0.000077754 5 6 0.000142423 -0.000231117 0.000012642 6 1 -0.000124513 0.000135352 -0.000036375 7 1 0.000090801 -0.000009639 -0.000074850 8 6 -0.000142421 -0.000231121 -0.000012687 9 6 -0.000258238 0.000016791 0.000156425 10 1 0.000124495 0.000135356 0.000036402 11 1 -0.000090774 -0.000009629 0.000074857 12 6 -0.000077330 0.000213930 -0.000021360 13 1 0.000124808 -0.000135595 0.000037358 14 1 -0.000097787 0.000010612 0.000077750 15 1 0.000101270 -0.000000340 -0.000050332 16 1 -0.000101291 -0.000000341 0.000050341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258238 RMS 0.000117341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000144530 RMS 0.000049845 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.21D-06 DEPred=-4.60D-06 R= 1.57D+00 SS= 1.41D+00 RLast= 1.65D-02 DXNew= 7.4774D-01 4.9523D-02 Trust test= 1.57D+00 RLast= 1.65D-02 DXMaxT set to 4.45D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01632 0.02277 0.02604 0.03140 0.03238 Eigenvalues --- 0.03945 0.04477 0.05129 0.05333 0.05368 Eigenvalues --- 0.05675 0.06320 0.06614 0.07550 0.07717 Eigenvalues --- 0.10205 0.10880 0.11082 0.11117 0.14083 Eigenvalues --- 0.14309 0.14467 0.15060 0.15068 0.15252 Eigenvalues --- 0.15381 0.16642 0.18088 0.28745 0.28757 Eigenvalues --- 0.31058 0.31137 0.31208 0.32053 0.32548 Eigenvalues --- 0.33973 0.36498 0.36987 0.41669 0.44906 Eigenvalues --- 0.47451 0.53739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.17596701D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.28305 -1.52654 0.22563 0.01787 Iteration 1 RMS(Cart)= 0.00132323 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65824 0.00007 0.00014 -0.00001 0.00013 2.65836 R2 2.05734 -0.00005 -0.00066 0.00048 -0.00018 2.05716 R3 2.05577 -0.00003 0.00000 -0.00018 -0.00018 2.05559 R4 3.85224 -0.00007 -0.00171 -0.00046 -0.00217 3.85007 R5 4.71004 0.00001 0.00199 0.00036 0.00234 4.71238 R6 4.55844 -0.00007 -0.00221 -0.00088 -0.00309 4.55535 R7 2.65840 0.00009 0.00019 0.00005 0.00024 2.65865 R8 2.06024 0.00000 0.00027 -0.00025 0.00002 2.06026 R9 4.71004 0.00001 0.00199 0.00036 0.00234 4.71238 R10 4.55844 -0.00007 -0.00221 -0.00088 -0.00309 4.55535 R11 2.05735 -0.00004 -0.00066 0.00048 -0.00017 2.05718 R12 2.05578 -0.00003 0.00001 -0.00018 -0.00017 2.05561 R13 3.85126 -0.00009 -0.00202 -0.00083 -0.00285 3.84841 R14 4.70934 0.00000 0.00174 0.00008 0.00181 4.71116 R15 4.55799 -0.00008 -0.00237 -0.00105 -0.00342 4.55456 R16 4.70934 0.00000 0.00174 0.00008 0.00182 4.71116 R17 4.55799 -0.00008 -0.00237 -0.00105 -0.00342 4.55456 R18 2.65840 0.00009 0.00019 0.00005 0.00024 2.65865 R19 2.05735 -0.00004 -0.00066 0.00048 -0.00017 2.05718 R20 2.05578 -0.00003 0.00001 -0.00018 -0.00017 2.05561 R21 2.65824 0.00007 0.00014 -0.00001 0.00013 2.65836 R22 2.06024 0.00000 0.00027 -0.00025 0.00002 2.06026 R23 2.05734 -0.00005 -0.00066 0.00048 -0.00018 2.05716 R24 2.05577 -0.00004 0.00000 -0.00018 -0.00018 2.05559 A1 2.07765 -0.00009 -0.00133 -0.00041 -0.00173 2.07592 A2 2.07130 0.00004 0.00070 -0.00011 0.00060 2.07190 A3 1.78997 -0.00003 -0.00014 0.00003 -0.00010 1.78987 A4 2.23205 -0.00005 -0.00076 0.00007 -0.00070 2.23136 A5 1.59621 0.00000 0.00055 0.00002 0.00058 1.59679 A6 1.97655 0.00003 -0.00041 0.00046 0.00005 1.97660 A7 1.53228 0.00014 0.00342 0.00056 0.00398 1.53626 A8 1.50169 0.00000 0.00113 0.00010 0.00123 1.50292 A9 1.43124 -0.00004 -0.00095 -0.00036 -0.00130 1.42994 A10 2.13822 0.00000 -0.00033 -0.00014 -0.00048 2.13775 A11 0.75861 0.00000 -0.00025 0.00021 -0.00004 0.75857 A12 2.10970 0.00007 0.00132 0.00015 0.00148 2.11118 A13 2.05520 -0.00002 -0.00047 0.00005 -0.00042 2.05478 A14 2.05518 -0.00002 -0.00048 0.00004 -0.00044 2.05474 A15 2.07754 -0.00009 -0.00136 -0.00045 -0.00181 2.07573 A16 2.07121 0.00004 0.00068 -0.00014 0.00054 2.07175 A17 1.79012 -0.00003 -0.00009 0.00009 0.00001 1.79013 A18 2.23227 -0.00005 -0.00068 0.00015 -0.00053 2.23174 A19 1.59631 0.00000 0.00059 0.00007 0.00067 1.59698 A20 1.97646 0.00003 -0.00044 0.00043 -0.00001 1.97646 A21 1.53234 0.00014 0.00343 0.00058 0.00401 1.53635 A22 1.50178 0.00000 0.00114 0.00012 0.00126 1.50304 A23 1.43144 -0.00004 -0.00090 -0.00029 -0.00119 1.43025 A24 2.13850 0.00000 -0.00025 -0.00004 -0.00029 2.13821 A25 0.75869 0.00000 -0.00022 0.00025 0.00002 0.75871 A26 1.79012 -0.00003 -0.00009 0.00009 0.00001 1.79013 A27 0.75869 0.00000 -0.00022 0.00025 0.00002 0.75871 A28 2.23227 -0.00005 -0.00068 0.00015 -0.00053 2.23174 A29 1.53234 0.00014 0.00343 0.00058 0.00401 1.53635 A30 1.43144 -0.00004 -0.00090 -0.00029 -0.00119 1.43025 A31 1.59631 0.00000 0.00059 0.00007 0.00067 1.59698 A32 1.50178 0.00000 0.00114 0.00012 0.00126 1.50304 A33 2.13850 0.00000 -0.00025 -0.00004 -0.00029 2.13821 A34 2.07754 -0.00009 -0.00136 -0.00045 -0.00181 2.07573 A35 2.07121 0.00004 0.00068 -0.00014 0.00054 2.07175 A36 1.97646 0.00003 -0.00044 0.00043 -0.00001 1.97646 A37 2.10970 0.00007 0.00132 0.00015 0.00148 2.11118 A38 2.05518 -0.00002 -0.00048 0.00004 -0.00044 2.05474 A39 2.05520 -0.00002 -0.00047 0.00005 -0.00042 2.05478 A40 1.78997 -0.00003 -0.00014 0.00003 -0.00010 1.78987 A41 0.75861 0.00000 -0.00025 0.00021 -0.00004 0.75857 A42 2.23205 -0.00005 -0.00076 0.00007 -0.00070 2.23136 A43 1.53228 0.00014 0.00342 0.00056 0.00398 1.53626 A44 1.43124 -0.00004 -0.00095 -0.00036 -0.00130 1.42994 A45 1.59621 0.00000 0.00055 0.00002 0.00058 1.59679 A46 1.50169 0.00000 0.00113 0.00010 0.00123 1.50292 A47 2.13822 0.00000 -0.00033 -0.00014 -0.00048 2.13774 A48 2.07765 -0.00009 -0.00133 -0.00041 -0.00173 2.07592 A49 2.07130 0.00004 0.00070 -0.00011 0.00060 2.07190 A50 1.97655 0.00003 -0.00041 0.00046 0.00005 1.97660 D1 3.09936 0.00005 0.00178 -0.00002 0.00176 3.10112 D2 0.34023 0.00000 0.00080 -0.00073 0.00008 0.34031 D3 -0.65461 0.00003 -0.00016 0.00005 -0.00010 -0.65471 D4 2.86945 -0.00001 -0.00113 -0.00065 -0.00178 2.86767 D5 1.16698 0.00003 -0.00046 -0.00022 -0.00068 1.16630 D6 -1.59215 -0.00001 -0.00143 -0.00093 -0.00236 -1.59451 D7 1.14283 -0.00003 -0.00147 -0.00052 -0.00198 1.14085 D8 -1.61630 -0.00008 -0.00244 -0.00122 -0.00366 -1.61996 D9 1.59351 0.00005 0.00016 -0.00015 0.00001 1.59351 D10 -1.16562 0.00000 -0.00081 -0.00086 -0.00167 -1.16729 D11 -0.94176 0.00004 0.00139 0.00023 0.00161 -0.94015 D12 -3.09968 -0.00005 -0.00186 -0.00009 -0.00194 -3.10163 D13 0.65482 -0.00002 0.00023 0.00004 0.00027 0.65508 D14 -1.16712 -0.00003 0.00042 0.00018 0.00060 -1.16651 D15 -1.14299 0.00003 0.00143 0.00048 0.00191 -1.14108 D16 -1.59367 -0.00005 -0.00021 0.00010 -0.00012 -1.59379 D17 -0.34055 -0.00001 -0.00088 0.00062 -0.00026 -0.34081 D18 -2.86924 0.00002 0.00120 0.00074 0.00195 -2.86729 D19 1.59202 0.00001 0.00140 0.00088 0.00228 1.59430 D20 1.61614 0.00008 0.00241 0.00118 0.00359 1.61973 D21 1.16546 0.00000 0.00076 0.00080 0.00157 1.16703 D22 0.94184 -0.00005 -0.00138 -0.00021 -0.00159 0.94025 D23 -1.16712 -0.00003 0.00042 0.00018 0.00060 -1.16651 D24 1.59202 0.00001 0.00140 0.00088 0.00228 1.59430 D25 -1.14299 0.00003 0.00143 0.00048 0.00191 -1.14108 D26 1.61614 0.00008 0.00241 0.00118 0.00359 1.61973 D27 -1.59367 -0.00005 -0.00021 0.00010 -0.00012 -1.59379 D28 1.16546 0.00000 0.00076 0.00080 0.00156 1.16703 D29 -3.09968 -0.00005 -0.00186 -0.00009 -0.00194 -3.10163 D30 -0.34055 -0.00001 -0.00088 0.00062 -0.00026 -0.34081 D31 0.65482 -0.00002 0.00023 0.00004 0.00027 0.65508 D32 -2.86923 0.00002 0.00120 0.00074 0.00195 -2.86729 D33 1.16698 0.00003 -0.00046 -0.00022 -0.00068 1.16630 D34 1.14283 -0.00003 -0.00147 -0.00052 -0.00198 1.14085 D35 1.59350 0.00005 0.00016 -0.00015 0.00001 1.59351 D36 3.09936 0.00005 0.00178 -0.00002 0.00176 3.10112 D37 -0.65461 0.00003 -0.00016 0.00005 -0.00010 -0.65471 D38 -1.59215 -0.00001 -0.00143 -0.00093 -0.00236 -1.59451 D39 -1.61630 -0.00008 -0.00244 -0.00122 -0.00366 -1.61996 D40 -1.16562 0.00000 -0.00081 -0.00086 -0.00167 -1.16729 D41 0.34023 0.00000 0.00080 -0.00073 0.00008 0.34031 D42 2.86945 -0.00001 -0.00113 -0.00065 -0.00178 2.86767 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.004565 0.001800 NO RMS Displacement 0.001323 0.001200 NO Predicted change in Energy=-2.703663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986981 1.224195 0.252193 2 6 0 -1.437150 0.000005 -0.274720 3 1 0 -1.327392 2.151570 -0.205139 4 1 0 -0.833392 1.306035 1.325953 5 6 0 -0.986523 -1.224207 0.252152 6 1 0 -1.327118 -2.151568 -0.205093 7 1 0 -0.833286 -1.306037 1.325972 8 6 0 0.986537 -1.224195 -0.252151 9 6 0 1.437150 0.000022 0.274721 10 1 0 1.327145 -2.151551 0.205093 11 1 0 0.833301 -1.306027 -1.325971 12 6 0 0.986966 1.224208 -0.252193 13 1 0 1.327365 2.151586 0.205138 14 1 0 0.833376 1.306045 -1.325953 15 1 0 1.833510 -0.000022 1.290365 16 1 0 -1.833509 -0.000045 -1.290365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406746 0.000000 3 H 1.088602 2.155486 0.000000 4 H 1.087772 2.152299 1.817473 0.000000 5 C 2.448402 1.406895 3.423620 2.752929 0.000000 6 H 3.423533 2.155509 4.303137 3.813513 1.088612 7 H 2.752944 2.152351 3.813592 2.612072 1.087781 8 C 3.184926 2.715407 4.092953 3.493511 2.036489 9 C 2.715791 2.926344 3.535833 2.822432 2.715407 10 H 4.093050 3.535639 5.072643 4.228374 2.493038 11 H 3.493717 2.822374 4.228456 4.078411 2.410172 12 C 2.037368 2.715790 2.493685 2.410590 3.184926 13 H 2.493685 3.535833 2.686273 2.576831 4.092953 14 H 2.410589 2.822431 2.576830 3.132207 3.493510 15 H 3.245255 3.625839 4.105749 2.969751 3.244858 16 H 2.143562 1.090245 2.462380 3.090501 2.143669 6 7 8 9 10 6 H 0.000000 7 H 1.817403 0.000000 8 C 2.493038 2.410172 0.000000 9 C 3.535639 2.822375 1.406895 0.000000 10 H 2.685771 2.576572 1.088612 2.155509 0.000000 11 H 2.576572 3.132143 1.087781 2.152351 1.817402 12 C 4.093050 3.493717 2.448402 1.406746 3.423533 13 H 5.072643 4.228456 3.423620 2.155486 4.303137 14 H 4.228374 4.078411 2.752929 2.152299 3.813513 15 H 4.105498 2.969637 2.143669 1.090245 2.462377 16 H 2.462377 3.090515 3.244857 3.625839 4.105498 11 12 13 14 15 11 H 0.000000 12 C 2.752944 0.000000 13 H 3.813592 1.088602 0.000000 14 H 2.612072 1.087772 1.817473 0.000000 15 H 3.090515 2.143562 2.462380 3.090501 0.000000 16 H 2.969636 3.245254 4.105749 2.969749 4.484105 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 -0.986155 -1.224198 -0.255371 2 6 0 -1.438028 -0.000011 0.270089 3 1 0 -1.328031 -2.151575 0.200861 4 1 0 -0.829108 -1.306036 -1.328631 5 6 0 -0.985713 1.224204 -0.255328 6 1 0 -1.327786 2.151562 0.200817 7 1 0 -0.829019 1.306035 -1.328649 8 6 0 0.985712 1.224204 0.255328 9 6 0 1.438028 -0.000009 -0.270089 10 1 0 1.327785 2.151563 -0.200817 11 1 0 0.829017 1.306036 1.328649 12 6 0 0.986156 -1.224198 0.255371 13 1 0 1.328033 -2.151574 -0.200861 14 1 0 0.829108 -1.306036 1.328631 15 1 0 1.837658 0.000037 -1.284451 16 1 0 -1.837657 0.000036 1.284452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4747575 3.9341171 2.4012023 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8140974284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4913522. SCF Done: E(RB3LYP) = -234.505466539 A.U. after 7 cycles Convg = 0.7790D-08 -V/T = 2.0062 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 0.000003024 0.000012465 0.000044892 2 6 0.000042774 0.000028356 -0.000086257 3 1 0.000002891 0.000001159 -0.000054135 4 1 0.000048579 -0.000009379 -0.000016446 5 6 0.000114521 -0.000042276 0.000030264 6 1 0.000002219 -0.000001363 -0.000051957 7 1 0.000036168 0.000011487 -0.000011397 8 6 -0.000114513 -0.000042292 -0.000030281 9 6 -0.000042785 0.000028363 0.000086262 10 1 -0.000002224 -0.000001363 0.000051964 11 1 -0.000036154 0.000011489 0.000011398 12 6 -0.000003040 0.000012466 -0.000044905 13 1 -0.000002893 0.000001160 0.000054142 14 1 -0.000048556 -0.000009382 0.000016450 15 1 0.000076552 -0.000000445 -0.000041764 16 1 -0.000076564 -0.000000445 0.000041770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114521 RMS 0.000043596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000047432 RMS 0.000016322 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.32D-06 DEPred=-2.70D-06 R= 1.60D+00 SS= 1.41D+00 RLast= 1.75D-02 DXNew= 7.4774D-01 5.2537D-02 Trust test= 1.60D+00 RLast= 1.75D-02 DXMaxT set to 4.45D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01340 0.02276 0.02459 0.03117 0.03234 Eigenvalues --- 0.03250 0.04479 0.05131 0.05342 0.05369 Eigenvalues --- 0.05682 0.06322 0.06615 0.07582 0.07880 Eigenvalues --- 0.10061 0.10230 0.11088 0.11123 0.14085 Eigenvalues --- 0.14326 0.14476 0.15061 0.15090 0.15257 Eigenvalues --- 0.15386 0.17195 0.18094 0.28740 0.28753 Eigenvalues --- 0.31054 0.31135 0.32030 0.32525 0.32840 Eigenvalues --- 0.34073 0.36498 0.37215 0.41661 0.44923 Eigenvalues --- 0.47451 0.52716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.17242516D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56351 -1.03534 0.48886 0.00642 -0.02344 Iteration 1 RMS(Cart)= 0.00037322 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65836 0.00002 0.00000 0.00003 0.00003 2.65840 R2 2.05716 0.00002 0.00013 -0.00008 0.00005 2.05721 R3 2.05559 0.00000 -0.00006 -0.00001 -0.00007 2.05552 R4 3.85007 -0.00001 -0.00076 0.00009 -0.00067 3.84940 R5 4.71238 0.00000 0.00004 -0.00004 0.00000 4.71239 R6 4.55535 -0.00003 -0.00118 -0.00016 -0.00134 4.55402 R7 2.65865 0.00005 0.00005 0.00012 0.00017 2.65881 R8 2.06026 0.00000 -0.00003 0.00000 -0.00004 2.06023 R9 4.71238 0.00000 0.00004 -0.00004 0.00000 4.71239 R10 4.55535 -0.00003 -0.00118 -0.00016 -0.00134 4.55402 R11 2.05718 0.00003 0.00013 -0.00007 0.00005 2.05723 R12 2.05561 0.00000 -0.00006 0.00000 -0.00006 2.05555 R13 3.84841 -0.00004 -0.00102 -0.00044 -0.00146 3.84695 R14 4.71116 -0.00002 -0.00016 -0.00043 -0.00059 4.71057 R15 4.55456 -0.00003 -0.00130 -0.00042 -0.00171 4.55285 R16 4.71116 -0.00002 -0.00016 -0.00043 -0.00059 4.71057 R17 4.55456 -0.00003 -0.00130 -0.00042 -0.00172 4.55285 R18 2.65865 0.00005 0.00005 0.00012 0.00017 2.65881 R19 2.05718 0.00003 0.00013 -0.00007 0.00005 2.05723 R20 2.05561 0.00000 -0.00006 0.00000 -0.00006 2.05555 R21 2.65836 0.00002 0.00000 0.00003 0.00003 2.65840 R22 2.06026 0.00000 -0.00003 0.00000 -0.00004 2.06023 R23 2.05716 0.00002 0.00013 -0.00008 0.00005 2.05721 R24 2.05559 0.00000 -0.00006 -0.00001 -0.00007 2.05552 A1 2.07592 -0.00003 -0.00045 0.00002 -0.00043 2.07549 A2 2.07190 0.00001 0.00015 -0.00002 0.00013 2.07203 A3 1.78987 0.00000 -0.00010 0.00009 0.00000 1.78987 A4 2.23136 0.00001 -0.00012 0.00008 -0.00004 2.23132 A5 1.59679 -0.00001 -0.00010 0.00011 0.00001 1.59679 A6 1.97660 0.00003 0.00030 0.00005 0.00035 1.97695 A7 1.53626 0.00001 0.00066 -0.00002 0.00064 1.53691 A8 1.50292 -0.00001 0.00012 -0.00007 0.00005 1.50297 A9 1.42994 -0.00002 -0.00041 -0.00014 -0.00055 1.42938 A10 2.13775 -0.00001 -0.00015 -0.00012 -0.00027 2.13747 A11 0.75857 0.00001 0.00018 0.00001 0.00019 0.75876 A12 2.11118 -0.00002 0.00011 -0.00001 0.00010 2.11127 A13 2.05478 0.00001 0.00010 0.00004 0.00014 2.05493 A14 2.05474 0.00001 0.00010 0.00003 0.00012 2.05486 A15 2.07573 -0.00003 -0.00048 -0.00005 -0.00052 2.07521 A16 2.07175 0.00000 0.00013 -0.00006 0.00007 2.07182 A17 1.79013 0.00001 -0.00005 0.00018 0.00013 1.79026 A18 2.23174 0.00001 -0.00006 0.00021 0.00015 2.23188 A19 1.59698 0.00000 -0.00007 0.00018 0.00011 1.59709 A20 1.97646 0.00003 0.00028 0.00000 0.00028 1.97673 A21 1.53635 0.00001 0.00068 0.00001 0.00069 1.53704 A22 1.50304 -0.00001 0.00013 -0.00004 0.00009 1.50313 A23 1.43025 -0.00001 -0.00037 -0.00005 -0.00041 1.42984 A24 2.13821 0.00000 -0.00008 0.00003 -0.00005 2.13816 A25 0.75871 0.00002 0.00020 0.00006 0.00026 0.75897 A26 1.79013 0.00001 -0.00005 0.00018 0.00013 1.79026 A27 0.75871 0.00002 0.00020 0.00006 0.00026 0.75897 A28 2.23174 0.00001 -0.00006 0.00021 0.00015 2.23188 A29 1.53635 0.00001 0.00068 0.00001 0.00069 1.53704 A30 1.43025 -0.00001 -0.00037 -0.00005 -0.00041 1.42984 A31 1.59698 0.00000 -0.00007 0.00018 0.00011 1.59709 A32 1.50304 -0.00001 0.00013 -0.00004 0.00009 1.50313 A33 2.13821 0.00000 -0.00008 0.00003 -0.00005 2.13816 A34 2.07573 -0.00003 -0.00048 -0.00005 -0.00052 2.07521 A35 2.07175 0.00000 0.00013 -0.00006 0.00007 2.07182 A36 1.97646 0.00003 0.00028 0.00000 0.00028 1.97673 A37 2.11118 -0.00002 0.00011 -0.00001 0.00010 2.11127 A38 2.05474 0.00001 0.00010 0.00003 0.00012 2.05486 A39 2.05478 0.00001 0.00010 0.00004 0.00014 2.05493 A40 1.78987 0.00000 -0.00010 0.00009 0.00000 1.78987 A41 0.75857 0.00001 0.00018 0.00001 0.00019 0.75876 A42 2.23136 0.00001 -0.00012 0.00008 -0.00004 2.23132 A43 1.53626 0.00001 0.00066 -0.00002 0.00064 1.53691 A44 1.42994 -0.00002 -0.00041 -0.00014 -0.00055 1.42938 A45 1.59679 -0.00001 -0.00010 0.00011 0.00001 1.59679 A46 1.50292 -0.00001 0.00012 -0.00007 0.00005 1.50297 A47 2.13774 -0.00001 -0.00015 -0.00012 -0.00027 2.13747 A48 2.07592 -0.00003 -0.00045 0.00002 -0.00043 2.07549 A49 2.07190 0.00001 0.00015 -0.00002 0.00013 2.07203 A50 1.97660 0.00003 0.00030 0.00005 0.00035 1.97695 D1 3.10112 -0.00002 0.00030 -0.00029 0.00001 3.10113 D2 0.34031 -0.00003 -0.00061 -0.00047 -0.00108 0.33923 D3 -0.65471 0.00001 0.00041 -0.00019 0.00021 -0.65450 D4 2.86767 0.00000 -0.00050 -0.00038 -0.00088 2.86679 D5 1.16630 0.00000 0.00008 -0.00031 -0.00023 1.16607 D6 -1.59451 -0.00001 -0.00083 -0.00049 -0.00132 -1.59583 D7 1.14085 -0.00001 -0.00015 -0.00035 -0.00050 1.14035 D8 -1.61996 -0.00002 -0.00106 -0.00054 -0.00160 -1.62155 D9 1.59351 0.00000 0.00022 -0.00027 -0.00005 1.59346 D10 -1.16729 -0.00001 -0.00069 -0.00045 -0.00115 -1.16844 D11 -0.94015 -0.00002 0.00006 0.00012 0.00018 -0.93997 D12 -3.10163 0.00001 -0.00037 0.00013 -0.00024 -3.10187 D13 0.65508 0.00000 -0.00035 0.00032 -0.00003 0.65506 D14 -1.16651 0.00000 -0.00011 0.00024 0.00013 -1.16638 D15 -1.14108 0.00001 0.00012 0.00029 0.00041 -1.14067 D16 -1.59379 0.00000 -0.00026 0.00018 -0.00007 -1.59386 D17 -0.34081 0.00002 0.00054 0.00032 0.00086 -0.33996 D18 -2.86729 0.00001 0.00056 0.00051 0.00107 -2.86622 D19 1.59430 0.00001 0.00080 0.00043 0.00123 1.59553 D20 1.61973 0.00002 0.00103 0.00048 0.00151 1.62124 D21 1.16703 0.00001 0.00065 0.00037 0.00102 1.16805 D22 0.94025 0.00001 -0.00005 -0.00010 -0.00015 0.94010 D23 -1.16651 0.00000 -0.00011 0.00024 0.00013 -1.16638 D24 1.59430 0.00001 0.00080 0.00043 0.00123 1.59553 D25 -1.14108 0.00001 0.00012 0.00029 0.00041 -1.14067 D26 1.61973 0.00002 0.00103 0.00048 0.00151 1.62124 D27 -1.59379 0.00000 -0.00026 0.00018 -0.00007 -1.59386 D28 1.16703 0.00001 0.00065 0.00037 0.00102 1.16805 D29 -3.10163 0.00001 -0.00037 0.00013 -0.00024 -3.10187 D30 -0.34081 0.00002 0.00054 0.00032 0.00086 -0.33996 D31 0.65508 0.00000 -0.00035 0.00032 -0.00003 0.65506 D32 -2.86729 0.00001 0.00056 0.00051 0.00107 -2.86622 D33 1.16630 0.00000 0.00008 -0.00031 -0.00023 1.16607 D34 1.14085 -0.00001 -0.00015 -0.00035 -0.00050 1.14035 D35 1.59351 0.00000 0.00022 -0.00027 -0.00005 1.59346 D36 3.10112 -0.00002 0.00030 -0.00029 0.00001 3.10113 D37 -0.65471 0.00001 0.00041 -0.00019 0.00021 -0.65450 D38 -1.59451 -0.00001 -0.00083 -0.00049 -0.00132 -1.59583 D39 -1.61996 -0.00002 -0.00106 -0.00054 -0.00159 -1.62155 D40 -1.16729 -0.00001 -0.00069 -0.00045 -0.00115 -1.16844 D41 0.34031 -0.00003 -0.00061 -0.00047 -0.00108 0.33923 D42 2.86767 0.00000 -0.00050 -0.00038 -0.00088 2.86679 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001464 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-2.798858D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4067 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0878 -DE/DX = 0.0 ! ! R4 R(1,12) 2.0374 -DE/DX = 0.0 ! ! R5 R(1,13) 2.4937 -DE/DX = 0.0 ! ! R6 R(1,14) 2.4106 -DE/DX = 0.0 ! ! R7 R(2,5) 1.4069 -DE/DX = 0.0 ! ! R8 R(2,16) 1.0902 -DE/DX = 0.0 ! ! R9 R(3,12) 2.4937 -DE/DX = 0.0 ! ! R10 R(4,12) 2.4106 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0886 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0878 -DE/DX = 0.0 ! ! R13 R(5,8) 2.0365 -DE/DX = 0.0 ! ! R14 R(5,10) 2.493 -DE/DX = 0.0 ! ! R15 R(5,11) 2.4102 -DE/DX = 0.0 ! ! R16 R(6,8) 2.493 -DE/DX = 0.0 ! ! R17 R(7,8) 2.4102 -DE/DX = 0.0 ! ! R18 R(8,9) 1.4069 -DE/DX = 0.0 ! ! R19 R(8,10) 1.0886 -DE/DX = 0.0 ! ! R20 R(8,11) 1.0878 -DE/DX = 0.0 ! ! R21 R(9,12) 1.4067 -DE/DX = 0.0 ! ! R22 R(9,15) 1.0902 -DE/DX = 0.0 ! ! R23 R(12,13) 1.0886 -DE/DX = 0.0 ! ! R24 R(12,14) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.9416 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.7111 -DE/DX = 0.0 ! ! A3 A(2,1,12) 102.5518 -DE/DX = 0.0 ! ! A4 A(2,1,13) 127.8474 -DE/DX = 0.0 ! ! A5 A(2,1,14) 91.4891 -DE/DX = 0.0 ! ! A6 A(3,1,4) 113.2508 -DE/DX = 0.0 ! ! A7 A(3,1,13) 88.0213 -DE/DX = 0.0 ! ! A8 A(3,1,14) 86.1112 -DE/DX = 0.0 ! ! A9 A(4,1,13) 81.9293 -DE/DX = 0.0 ! ! A10 A(4,1,14) 122.4838 -DE/DX = 0.0 ! ! A11 A(13,1,14) 43.4627 -DE/DX = 0.0 ! ! A12 A(1,2,5) 120.9615 -DE/DX = 0.0 ! ! A13 A(1,2,16) 117.7303 -DE/DX = 0.0 ! ! A14 A(5,2,16) 117.7279 -DE/DX = 0.0 ! ! A15 A(2,5,6) 118.9307 -DE/DX = 0.0 ! ! A16 A(2,5,7) 118.7028 -DE/DX = 0.0 ! ! A17 A(2,5,8) 102.567 -DE/DX = 0.0 ! ! A18 A(2,5,10) 127.869 -DE/DX = 0.0 ! ! A19 A(2,5,11) 91.4999 -DE/DX = 0.0 ! ! A20 A(6,5,7) 113.2426 -DE/DX = 0.0 ! ! A21 A(6,5,10) 88.0262 -DE/DX = 0.0 ! ! A22 A(6,5,11) 86.1178 -DE/DX = 0.0 ! ! A23 A(7,5,10) 81.9473 -DE/DX = 0.0 ! ! A24 A(7,5,11) 122.5104 -DE/DX = 0.0 ! ! A25 A(10,5,11) 43.4711 -DE/DX = 0.0 ! ! A26 A(5,8,9) 102.567 -DE/DX = 0.0 ! ! A27 A(6,8,7) 43.4711 -DE/DX = 0.0 ! ! A28 A(6,8,9) 127.8691 -DE/DX = 0.0 ! ! A29 A(6,8,10) 88.0262 -DE/DX = 0.0 ! ! A30 A(6,8,11) 81.9473 -DE/DX = 0.0 ! ! A31 A(7,8,9) 91.5 -DE/DX = 0.0 ! ! A32 A(7,8,10) 86.1178 -DE/DX = 0.0 ! ! A33 A(7,8,11) 122.5104 -DE/DX = 0.0 ! ! A34 A(9,8,10) 118.9307 -DE/DX = 0.0 ! ! A35 A(9,8,11) 118.7028 -DE/DX = 0.0 ! ! A36 A(10,8,11) 113.2426 -DE/DX = 0.0 ! ! A37 A(8,9,12) 120.9615 -DE/DX = 0.0 ! ! A38 A(8,9,15) 117.7279 -DE/DX = 0.0 ! ! A39 A(12,9,15) 117.7303 -DE/DX = 0.0 ! ! A40 A(1,12,9) 102.5518 -DE/DX = 0.0 ! ! A41 A(3,12,4) 43.4627 -DE/DX = 0.0 ! ! A42 A(3,12,9) 127.8474 -DE/DX = 0.0 ! ! A43 A(3,12,13) 88.0213 -DE/DX = 0.0 ! ! A44 A(3,12,14) 81.9293 -DE/DX = 0.0 ! ! A45 A(4,12,9) 91.4891 -DE/DX = 0.0 ! ! A46 A(4,12,13) 86.1112 -DE/DX = 0.0 ! ! A47 A(4,12,14) 122.4837 -DE/DX = 0.0 ! ! A48 A(9,12,13) 118.9416 -DE/DX = 0.0 ! ! A49 A(9,12,14) 118.7111 -DE/DX = 0.0 ! ! A50 A(13,12,14) 113.2508 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.6809 -DE/DX = 0.0 ! ! D2 D(3,1,2,16) 19.4985 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -37.5122 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) 164.3053 -DE/DX = 0.0 ! ! D5 D(12,1,2,5) 66.824 -DE/DX = 0.0 ! ! D6 D(12,1,2,16) -91.3585 -DE/DX = 0.0 ! ! D7 D(13,1,2,5) 65.3658 -DE/DX = 0.0 ! ! D8 D(13,1,2,16) -92.8167 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 91.3016 -DE/DX = 0.0 ! ! D10 D(14,1,2,16) -66.8809 -DE/DX = 0.0 ! ! D11 D(2,1,12,9) -53.8666 -DE/DX = 0.0 ! ! D12 D(1,2,5,6) -177.7102 -DE/DX = 0.0 ! ! D13 D(1,2,5,7) 37.5335 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) -66.8364 -DE/DX = 0.0 ! ! D15 D(1,2,5,10) -65.3792 -DE/DX = 0.0 ! ! D16 D(1,2,5,11) -91.3172 -DE/DX = 0.0 ! ! D17 D(16,2,5,6) -19.5272 -DE/DX = 0.0 ! ! D18 D(16,2,5,7) -164.2835 -DE/DX = 0.0 ! ! D19 D(16,2,5,8) 91.3466 -DE/DX = 0.0 ! ! D20 D(16,2,5,10) 92.8038 -DE/DX = 0.0 ! ! D21 D(16,2,5,11) 66.8658 -DE/DX = 0.0 ! ! D22 D(2,5,8,9) 53.8723 -DE/DX = 0.0 ! ! D23 D(5,8,9,12) -66.8363 -DE/DX = 0.0 ! ! D24 D(5,8,9,15) 91.3467 -DE/DX = 0.0 ! ! D25 D(6,8,9,12) -65.3792 -DE/DX = 0.0 ! ! D26 D(6,8,9,15) 92.8038 -DE/DX = 0.0 ! ! D27 D(7,8,9,12) -91.3172 -DE/DX = 0.0 ! ! D28 D(7,8,9,15) 66.8658 -DE/DX = 0.0 ! ! D29 D(10,8,9,12) -177.7102 -DE/DX = 0.0 ! ! D30 D(10,8,9,15) -19.5272 -DE/DX = 0.0 ! ! D31 D(11,8,9,12) 37.5335 -DE/DX = 0.0 ! ! D32 D(11,8,9,15) -164.2835 -DE/DX = 0.0 ! ! D33 D(8,9,12,1) 66.8239 -DE/DX = 0.0 ! ! D34 D(8,9,12,3) 65.3657 -DE/DX = 0.0 ! ! D35 D(8,9,12,4) 91.3016 -DE/DX = 0.0 ! ! D36 D(8,9,12,13) 177.6809 -DE/DX = 0.0 ! ! D37 D(8,9,12,14) -37.5122 -DE/DX = 0.0 ! ! D38 D(15,9,12,1) -91.3586 -DE/DX = 0.0 ! ! D39 D(15,9,12,3) -92.8168 -DE/DX = 0.0 ! ! D40 D(15,9,12,4) -66.8809 -DE/DX = 0.0 ! ! D41 D(15,9,12,13) 19.4984 -DE/DX = 0.0 ! ! D42 D(15,9,12,14) 164.3053 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986981 1.224195 0.252193 2 6 0 -1.437150 0.000005 -0.274720 3 1 0 -1.327392 2.151570 -0.205139 4 1 0 -0.833392 1.306035 1.325953 5 6 0 -0.986523 -1.224207 0.252152 6 1 0 -1.327118 -2.151568 -0.205093 7 1 0 -0.833286 -1.306037 1.325972 8 6 0 0.986537 -1.224195 -0.252151 9 6 0 1.437150 0.000022 0.274721 10 1 0 1.327145 -2.151551 0.205093 11 1 0 0.833301 -1.306027 -1.325971 12 6 0 0.986966 1.224208 -0.252193 13 1 0 1.327365 2.151586 0.205138 14 1 0 0.833376 1.306045 -1.325953 15 1 0 1.833510 -0.000022 1.290365 16 1 0 -1.833509 -0.000045 -1.290365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406746 0.000000 3 H 1.088602 2.155486 0.000000 4 H 1.087772 2.152299 1.817473 0.000000 5 C 2.448402 1.406895 3.423620 2.752929 0.000000 6 H 3.423533 2.155509 4.303137 3.813513 1.088612 7 H 2.752944 2.152351 3.813592 2.612072 1.087781 8 C 3.184926 2.715407 4.092953 3.493511 2.036489 9 C 2.715791 2.926344 3.535833 2.822432 2.715407 10 H 4.093050 3.535639 5.072643 4.228374 2.493038 11 H 3.493717 2.822374 4.228456 4.078411 2.410172 12 C 2.037368 2.715790 2.493685 2.410590 3.184926 13 H 2.493685 3.535833 2.686273 2.576831 4.092953 14 H 2.410589 2.822431 2.576830 3.132207 3.493510 15 H 3.245255 3.625839 4.105749 2.969751 3.244858 16 H 2.143562 1.090245 2.462380 3.090501 2.143669 6 7 8 9 10 6 H 0.000000 7 H 1.817403 0.000000 8 C 2.493038 2.410172 0.000000 9 C 3.535639 2.822375 1.406895 0.000000 10 H 2.685771 2.576572 1.088612 2.155509 0.000000 11 H 2.576572 3.132143 1.087781 2.152351 1.817402 12 C 4.093050 3.493717 2.448402 1.406746 3.423533 13 H 5.072643 4.228456 3.423620 2.155486 4.303137 14 H 4.228374 4.078411 2.752929 2.152299 3.813513 15 H 4.105498 2.969637 2.143669 1.090245 2.462377 16 H 2.462377 3.090515 3.244857 3.625839 4.105498 11 12 13 14 15 11 H 0.000000 12 C 2.752944 0.000000 13 H 3.813592 1.088602 0.000000 14 H 2.612072 1.087772 1.817473 0.000000 15 H 3.090515 2.143562 2.462380 3.090501 0.000000 16 H 2.969636 3.245254 4.105749 2.969749 4.484105 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 -0.986155 -1.224198 -0.255371 2 6 0 -1.438028 -0.000011 0.270089 3 1 0 -1.328031 -2.151575 0.200861 4 1 0 -0.829108 -1.306036 -1.328631 5 6 0 -0.985713 1.224204 -0.255328 6 1 0 -1.327786 2.151562 0.200817 7 1 0 -0.829019 1.306035 -1.328649 8 6 0 0.985712 1.224204 0.255328 9 6 0 1.438028 -0.000009 -0.270089 10 1 0 1.327785 2.151563 -0.200817 11 1 0 0.829017 1.306036 1.328649 12 6 0 0.986156 -1.224198 0.255371 13 1 0 1.328033 -2.151574 -0.200861 14 1 0 0.829108 -1.306036 1.328631 15 1 0 1.837658 0.000037 -1.284451 16 1 0 -1.837657 0.000036 1.284452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4747575 3.9341171 2.4012023 ********************************************************************** 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 -- -10.18283 -10.18283 -10.18280 -10.18279 -10.16819 Alpha occ. eigenvalues -- -10.16819 -0.80633 -0.75376 -0.69775 -0.63542 Alpha occ. eigenvalues -- -0.55672 -0.54379 -0.47218 -0.45401 -0.43423 Alpha occ. eigenvalues -- -0.40690 -0.37417 -0.35966 -0.35780 -0.35375 Alpha occ. eigenvalues -- -0.33606 -0.25261 -0.19995 Alpha virt. eigenvalues -- -0.00228 0.04664 0.10973 0.11105 0.12963 Alpha virt. eigenvalues -- 0.14012 0.14940 0.15432 0.18817 0.18930 Alpha virt. eigenvalues -- 0.19795 0.19834 0.22205 0.31026 0.31527 Alpha virt. eigenvalues -- 0.35620 0.35836 0.52178 0.53311 0.54045 Alpha virt. eigenvalues -- 0.55053 0.57942 0.58681 0.61922 0.66405 Alpha virt. eigenvalues -- 0.66867 0.67411 0.68247 0.75698 0.75751 Alpha virt. eigenvalues -- 0.80387 0.82186 0.83416 0.85806 0.86432 Alpha virt. eigenvalues -- 0.88572 0.91677 0.95303 0.96657 0.98305 Alpha virt. eigenvalues -- 0.98897 0.99559 1.05811 1.13999 1.22241 Alpha virt. eigenvalues -- 1.23755 1.25247 1.28941 1.41548 1.51013 Alpha virt. eigenvalues -- 1.84516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.102387 0.523019 0.359165 0.378794 -0.054908 0.005429 2 C 0.523019 4.888690 -0.028848 -0.037844 0.522669 -0.028845 3 H 0.359165 -0.028848 0.593932 -0.042312 0.005429 -0.000210 4 H 0.378794 -0.037844 -0.042312 0.588973 -0.007531 -0.000066 5 C -0.054908 0.522669 0.005429 -0.007531 5.102531 0.359157 6 H 0.005429 -0.028845 -0.000210 -0.000066 0.359157 0.593955 7 H -0.007528 -0.037838 -0.000066 0.004527 0.378778 -0.042303 8 C -0.022114 -0.039011 0.000538 -0.000279 0.136562 -0.009092 9 C -0.038955 -0.053687 0.001986 -0.007175 -0.039011 0.001990 10 H 0.000539 0.001990 -0.000002 -0.000033 -0.009092 -0.000451 11 H -0.000279 -0.007175 -0.000033 0.000056 -0.021021 -0.001977 12 C 0.136148 -0.038955 -0.009048 -0.020977 -0.022114 0.000539 13 H -0.009048 0.001986 -0.000451 -0.001974 0.000538 -0.000002 14 H -0.020977 -0.007175 -0.001974 0.002077 -0.000279 -0.000033 15 H -0.000985 -0.000456 -0.000038 0.001396 -0.000985 -0.000038 16 H -0.051097 0.380840 -0.007033 0.005265 -0.051103 -0.007031 7 8 9 10 11 12 1 C -0.007528 -0.022114 -0.038955 0.000539 -0.000279 0.136148 2 C -0.037838 -0.039011 -0.053687 0.001990 -0.007175 -0.038955 3 H -0.000066 0.000538 0.001986 -0.000002 -0.000033 -0.009048 4 H 0.004527 -0.000279 -0.007175 -0.000033 0.000056 -0.020977 5 C 0.378778 0.136562 -0.039011 -0.009092 -0.021021 -0.022114 6 H -0.042303 -0.009092 0.001990 -0.000451 -0.001977 0.000539 7 H 0.589004 -0.021021 -0.007175 -0.001977 0.002082 -0.000279 8 C -0.021021 5.102531 0.522669 0.359157 0.378778 -0.054908 9 C -0.007175 0.522669 4.888690 -0.028845 -0.037838 0.523019 10 H -0.001977 0.359157 -0.028845 0.593955 -0.042303 0.005429 11 H 0.002082 0.378778 -0.037838 -0.042303 0.589004 -0.007528 12 C -0.000279 -0.054908 0.523019 0.005429 -0.007528 5.102387 13 H -0.000033 0.005429 -0.028848 -0.000210 -0.000066 0.359165 14 H 0.000056 -0.007531 -0.037844 -0.000066 0.004527 0.378794 15 H 0.001398 -0.051103 0.380840 -0.007031 0.005264 -0.051097 16 H 0.005264 -0.000985 -0.000456 -0.000038 0.001398 -0.000985 13 14 15 16 1 C -0.009048 -0.020977 -0.000985 -0.051097 2 C 0.001986 -0.007175 -0.000456 0.380840 3 H -0.000451 -0.001974 -0.000038 -0.007033 4 H -0.001974 0.002077 0.001396 0.005265 5 C 0.000538 -0.000279 -0.000985 -0.051103 6 H -0.000002 -0.000033 -0.000038 -0.007031 7 H -0.000033 0.000056 0.001398 0.005264 8 C 0.005429 -0.007531 -0.051103 -0.000985 9 C -0.028848 -0.037844 0.380840 -0.000456 10 H -0.000210 -0.000066 -0.007031 -0.000038 11 H -0.000066 0.004527 0.005264 0.001398 12 C 0.359165 0.378794 -0.051097 -0.000985 13 H 0.593932 -0.042312 -0.007033 -0.000038 14 H -0.042312 0.588973 0.005265 0.001396 15 H -0.007033 0.005265 0.618163 0.000027 16 H -0.000038 0.001396 0.000027 0.618163 Mulliken atomic charges: 1 1 C -0.299590 2 C -0.039361 3 H 0.128967 4 H 0.137103 5 C -0.299622 6 H 0.128979 7 H 0.137111 8 C -0.299622 9 C -0.039361 10 H 0.128979 11 H 0.137111 12 C -0.299590 13 H 0.128967 14 H 0.137103 15 H 0.106413 16 H 0.106413 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033520 2 C 0.067052 5 C -0.033532 8 C -0.033532 9 C 0.067052 12 C -0.033520 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 581.5221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6059 YY= -35.5578 ZZ= -36.4939 XY= 0.0000 XZ= -1.7162 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3867 YY= 2.6614 ZZ= 1.7253 XY= 0.0000 XZ= -1.7162 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0030 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0017 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0004 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -400.6261 YYYY= -322.0246 ZZZZ= -92.0221 XXXY= 0.0000 XXXZ= -10.9267 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.6350 ZZZY= 0.0000 XXYY= -113.9223 XXZZ= -75.1457 YYZZ= -71.0277 XXYZ= 0.0000 YYXZ= -3.2891 ZZXY= 0.0000 N-N= 2.288140974284D+02 E-N=-1.000497390915D+03 KE= 2.330629747421D+02 1|1|UNPC-CHWS-127|FOpt|RB3LYP|6-31G|C6H10|HL1910|16-Mar-2013|0||# opt freq b3lyp/6-31g geom=connectivity||chairreopt||0,1|C,-0.986980854,1.2 241954291,0.2521930992|C,-1.4371500816,0.000004628,-0.2747204019|H,-1. 3273915367,2.1515698986,-0.2051387826|H,-0.8333923736,1.3060345049,1.3 259530202|C,-0.9865226142,-1.2242066472,0.2521516729|H,-1.3271183671,- 2.1515675346,-0.2050926942|H,-0.8332860772,-1.3060370227,1.3259722181| C,0.9865374556,-1.224194513,-0.2521510004|C,1.4371501313,0.0000224241, 0.2747205652|H,1.3271448835,-2.1515511112,0.2050933734|H,0.8333014423, -1.3060270518,-1.3259714585|C,0.9869655934,1.2242075648,-0.2521930243| H,1.3273650538,2.1515863535,0.2051384439|H,0.8333755217,1.3060445267,- 1.3259528856|H,1.8335103177,-0.0000217584,1.2903648148|H,-1.8335094948 ,-0.0000446908,-1.2903649602||Version=EM64W-G09RevC.01|State=1-A|HF=-2 34.5054665|RMSD=7.790e-009|RMSF=4.360e-005|Dipole=0.,-0.0000728,0.|Qua drupole=-3.2695561,1.9786917,1.2908645,-0.0000321,1.2613011,0.0000077| PG=C01 [X(C6H10)]||@ AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 16 17:23:52 2013. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\hl1910\3rdyearcomplab\Module3\1_5hexadiene\TS\chair final1\chairreopt.chk ---------- chairreopt ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.986980854,1.2241954291,0.2521930992 C,0,-1.4371500816,0.000004628,-0.2747204019 H,0,-1.3273915367,2.1515698986,-0.2051387826 H,0,-0.8333923736,1.3060345049,1.3259530202 C,0,-0.9865226142,-1.2242066472,0.2521516729 H,0,-1.3271183671,-2.1515675346,-0.2050926942 H,0,-0.8332860772,-1.3060370227,1.3259722181 C,0,0.9865374556,-1.224194513,-0.2521510004 C,0,1.4371501313,0.0000224241,0.2747205652 H,0,1.3271448835,-2.1515511112,0.2050933734 H,0,0.8333014423,-1.3060270518,-1.3259714585 C,0,0.9869655934,1.2242075648,-0.2521930243 H,0,1.3273650538,2.1515863535,0.2051384439 H,0,0.8333755217,1.3060445267,-1.3259528856 H,0,1.8335103177,-0.0000217584,1.2903648148 H,0,-1.8335094948,-0.0000446908,-1.2903649602 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4067 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.0374 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.4937 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.4106 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.4069 calculate D2E/DX2 analytically ! ! R8 R(2,16) 1.0902 calculate D2E/DX2 analytically ! ! R9 R(3,12) 2.4937 calculate D2E/DX2 analytically ! ! R10 R(4,12) 2.4106 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(5,8) 2.0365 calculate D2E/DX2 analytically ! ! R14 R(5,10) 2.493 calculate D2E/DX2 analytically ! ! R15 R(5,11) 2.4102 calculate D2E/DX2 analytically ! ! R16 R(6,8) 2.493 calculate D2E/DX2 analytically ! ! R17 R(7,8) 2.4102 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.4069 calculate D2E/DX2 analytically ! ! R19 R(8,10) 1.0886 calculate D2E/DX2 analytically ! ! R20 R(8,11) 1.0878 calculate D2E/DX2 analytically ! ! R21 R(9,12) 1.4067 calculate D2E/DX2 analytically ! ! R22 R(9,15) 1.0902 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.0886 calculate D2E/DX2 analytically ! ! R24 R(12,14) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.9416 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.7111 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 102.5518 calculate D2E/DX2 analytically ! ! A4 A(2,1,13) 127.8474 calculate D2E/DX2 analytically ! ! A5 A(2,1,14) 91.4891 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 113.2508 calculate D2E/DX2 analytically ! ! A7 A(3,1,13) 88.0213 calculate D2E/DX2 analytically ! ! A8 A(3,1,14) 86.1112 calculate D2E/DX2 analytically ! ! A9 A(4,1,13) 81.9293 calculate D2E/DX2 analytically ! ! A10 A(4,1,14) 122.4838 calculate D2E/DX2 analytically ! ! A11 A(13,1,14) 43.4627 calculate D2E/DX2 analytically ! ! A12 A(1,2,5) 120.9615 calculate D2E/DX2 analytically ! ! A13 A(1,2,16) 117.7303 calculate D2E/DX2 analytically ! ! A14 A(5,2,16) 117.7279 calculate D2E/DX2 analytically ! ! A15 A(2,5,6) 118.9307 calculate D2E/DX2 analytically ! ! A16 A(2,5,7) 118.7028 calculate D2E/DX2 analytically ! ! A17 A(2,5,8) 102.567 calculate D2E/DX2 analytically ! ! A18 A(2,5,10) 127.869 calculate D2E/DX2 analytically ! ! A19 A(2,5,11) 91.4999 calculate D2E/DX2 analytically ! ! A20 A(6,5,7) 113.2426 calculate D2E/DX2 analytically ! ! A21 A(6,5,10) 88.0262 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 86.1178 calculate D2E/DX2 analytically ! ! A23 A(7,5,10) 81.9473 calculate D2E/DX2 analytically ! ! A24 A(7,5,11) 122.5104 calculate D2E/DX2 analytically ! ! A25 A(10,5,11) 43.4711 calculate D2E/DX2 analytically ! ! A26 A(5,8,9) 102.567 calculate D2E/DX2 analytically ! ! A27 A(6,8,7) 43.4711 calculate D2E/DX2 analytically ! ! A28 A(6,8,9) 127.8691 calculate D2E/DX2 analytically ! ! A29 A(6,8,10) 88.0262 calculate D2E/DX2 analytically ! ! A30 A(6,8,11) 81.9473 calculate D2E/DX2 analytically ! ! A31 A(7,8,9) 91.5 calculate D2E/DX2 analytically ! ! A32 A(7,8,10) 86.1178 calculate D2E/DX2 analytically ! ! A33 A(7,8,11) 122.5104 calculate D2E/DX2 analytically ! ! A34 A(9,8,10) 118.9307 calculate D2E/DX2 analytically ! ! A35 A(9,8,11) 118.7028 calculate D2E/DX2 analytically ! ! A36 A(10,8,11) 113.2426 calculate D2E/DX2 analytically ! ! A37 A(8,9,12) 120.9615 calculate D2E/DX2 analytically ! ! A38 A(8,9,15) 117.7279 calculate D2E/DX2 analytically ! ! A39 A(12,9,15) 117.7303 calculate D2E/DX2 analytically ! ! A40 A(1,12,9) 102.5518 calculate D2E/DX2 analytically ! ! A41 A(3,12,4) 43.4627 calculate D2E/DX2 analytically ! ! A42 A(3,12,9) 127.8474 calculate D2E/DX2 analytically ! ! A43 A(3,12,13) 88.0213 calculate D2E/DX2 analytically ! ! A44 A(3,12,14) 81.9293 calculate D2E/DX2 analytically ! ! A45 A(4,12,9) 91.4891 calculate D2E/DX2 analytically ! ! A46 A(4,12,13) 86.1112 calculate D2E/DX2 analytically ! ! A47 A(4,12,14) 122.4837 calculate D2E/DX2 analytically ! ! A48 A(9,12,13) 118.9416 calculate D2E/DX2 analytically ! ! A49 A(9,12,14) 118.7111 calculate D2E/DX2 analytically ! ! A50 A(13,12,14) 113.2508 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 177.6809 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,16) 19.4985 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -37.5122 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 164.3053 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,5) 66.824 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,16) -91.3585 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,5) 65.3658 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,16) -92.8167 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) 91.3016 calculate D2E/DX2 analytically ! ! D10 D(14,1,2,16) -66.8809 calculate D2E/DX2 analytically ! ! D11 D(2,1,12,9) -53.8666 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,6) -177.7102 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,7) 37.5335 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,8) -66.8364 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,10) -65.3792 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,11) -91.3172 calculate D2E/DX2 analytically ! ! D17 D(16,2,5,6) -19.5272 calculate D2E/DX2 analytically ! ! D18 D(16,2,5,7) -164.2835 calculate D2E/DX2 analytically ! ! D19 D(16,2,5,8) 91.3466 calculate D2E/DX2 analytically ! ! D20 D(16,2,5,10) 92.8038 calculate D2E/DX2 analytically ! ! D21 D(16,2,5,11) 66.8658 calculate D2E/DX2 analytically ! ! D22 D(2,5,8,9) 53.8723 calculate D2E/DX2 analytically ! ! D23 D(5,8,9,12) -66.8363 calculate D2E/DX2 analytically ! ! D24 D(5,8,9,15) 91.3467 calculate D2E/DX2 analytically ! ! D25 D(6,8,9,12) -65.3792 calculate D2E/DX2 analytically ! ! D26 D(6,8,9,15) 92.8038 calculate D2E/DX2 analytically ! ! D27 D(7,8,9,12) -91.3172 calculate D2E/DX2 analytically ! ! D28 D(7,8,9,15) 66.8658 calculate D2E/DX2 analytically ! ! D29 D(10,8,9,12) -177.7102 calculate D2E/DX2 analytically ! ! D30 D(10,8,9,15) -19.5272 calculate D2E/DX2 analytically ! ! D31 D(11,8,9,12) 37.5335 calculate D2E/DX2 analytically ! ! D32 D(11,8,9,15) -164.2835 calculate D2E/DX2 analytically ! ! D33 D(8,9,12,1) 66.8239 calculate D2E/DX2 analytically ! ! D34 D(8,9,12,3) 65.3657 calculate D2E/DX2 analytically ! ! D35 D(8,9,12,4) 91.3016 calculate D2E/DX2 analytically ! ! D36 D(8,9,12,13) 177.6809 calculate D2E/DX2 analytically ! ! D37 D(8,9,12,14) -37.5122 calculate D2E/DX2 analytically ! ! D38 D(15,9,12,1) -91.3586 calculate D2E/DX2 analytically ! ! D39 D(15,9,12,3) -92.8168 calculate D2E/DX2 analytically ! ! D40 D(15,9,12,4) -66.8809 calculate D2E/DX2 analytically ! ! D41 D(15,9,12,13) 19.4984 calculate D2E/DX2 analytically ! ! D42 D(15,9,12,14) 164.3053 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986981 1.224195 0.252193 2 6 0 -1.437150 0.000005 -0.274720 3 1 0 -1.327392 2.151570 -0.205139 4 1 0 -0.833392 1.306035 1.325953 5 6 0 -0.986523 -1.224207 0.252152 6 1 0 -1.327118 -2.151568 -0.205093 7 1 0 -0.833286 -1.306037 1.325972 8 6 0 0.986537 -1.224195 -0.252151 9 6 0 1.437150 0.000022 0.274721 10 1 0 1.327145 -2.151551 0.205093 11 1 0 0.833301 -1.306027 -1.325971 12 6 0 0.986966 1.224208 -0.252193 13 1 0 1.327365 2.151586 0.205138 14 1 0 0.833376 1.306045 -1.325953 15 1 0 1.833510 -0.000022 1.290365 16 1 0 -1.833509 -0.000045 -1.290365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406746 0.000000 3 H 1.088602 2.155486 0.000000 4 H 1.087772 2.152299 1.817473 0.000000 5 C 2.448402 1.406895 3.423620 2.752929 0.000000 6 H 3.423533 2.155509 4.303137 3.813513 1.088612 7 H 2.752944 2.152351 3.813592 2.612072 1.087781 8 C 3.184926 2.715407 4.092953 3.493511 2.036489 9 C 2.715791 2.926344 3.535833 2.822432 2.715407 10 H 4.093050 3.535639 5.072643 4.228374 2.493038 11 H 3.493717 2.822374 4.228456 4.078411 2.410172 12 C 2.037368 2.715790 2.493685 2.410590 3.184926 13 H 2.493685 3.535833 2.686273 2.576831 4.092953 14 H 2.410589 2.822431 2.576830 3.132207 3.493510 15 H 3.245255 3.625839 4.105749 2.969751 3.244858 16 H 2.143562 1.090245 2.462380 3.090501 2.143669 6 7 8 9 10 6 H 0.000000 7 H 1.817403 0.000000 8 C 2.493038 2.410172 0.000000 9 C 3.535639 2.822375 1.406895 0.000000 10 H 2.685771 2.576572 1.088612 2.155509 0.000000 11 H 2.576572 3.132143 1.087781 2.152351 1.817402 12 C 4.093050 3.493717 2.448402 1.406746 3.423533 13 H 5.072643 4.228456 3.423620 2.155486 4.303137 14 H 4.228374 4.078411 2.752929 2.152299 3.813513 15 H 4.105498 2.969637 2.143669 1.090245 2.462377 16 H 2.462377 3.090515 3.244857 3.625839 4.105498 11 12 13 14 15 11 H 0.000000 12 C 2.752944 0.000000 13 H 3.813592 1.088602 0.000000 14 H 2.612072 1.087772 1.817473 0.000000 15 H 3.090515 2.143562 2.462380 3.090501 0.000000 16 H 2.969636 3.245254 4.105749 2.969749 4.484105 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 -0.986155 -1.224198 -0.255371 2 6 0 -1.438028 -0.000011 0.270089 3 1 0 -1.328031 -2.151575 0.200861 4 1 0 -0.829108 -1.306036 -1.328631 5 6 0 -0.985713 1.224204 -0.255328 6 1 0 -1.327786 2.151562 0.200817 7 1 0 -0.829019 1.306035 -1.328649 8 6 0 0.985712 1.224204 0.255328 9 6 0 1.438028 -0.000009 -0.270089 10 1 0 1.327785 2.151563 -0.200817 11 1 0 0.829017 1.306036 1.328649 12 6 0 0.986156 -1.224198 0.255371 13 1 0 1.328033 -2.151574 -0.200861 14 1 0 0.829108 -1.306036 1.328631 15 1 0 1.837658 0.000037 -1.284451 16 1 0 -1.837657 0.000036 1.284452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4747575 3.9341171 2.4012023 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8140974284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\hl1910\3rdyearcomplab\Module3\1_5hexadiene\TS\chair final1\chairreopt.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4913522. SCF Done: E(RB3LYP) = -234.505466539 A.U. after 1 cycles Convg = 0.4422D-08 -V/T = 2.0062 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D+02 7.55D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D+01 8.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-02 7.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 2.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-08 4.54D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-11 6.75D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-15 1.42D-08. Inverted reduced A of dimension 257 with in-core refinement. Isotropic polarizability for W= 0.000000 66.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -10.18283 -10.18283 -10.18280 -10.18279 -10.16819 Alpha occ. eigenvalues -- -10.16819 -0.80633 -0.75376 -0.69775 -0.63542 Alpha occ. eigenvalues -- -0.55672 -0.54379 -0.47218 -0.45401 -0.43423 Alpha occ. eigenvalues -- -0.40690 -0.37417 -0.35966 -0.35780 -0.35375 Alpha occ. eigenvalues -- -0.33606 -0.25261 -0.19995 Alpha virt. eigenvalues -- -0.00228 0.04664 0.10973 0.11105 0.12963 Alpha virt. eigenvalues -- 0.14012 0.14940 0.15432 0.18817 0.18930 Alpha virt. eigenvalues -- 0.19795 0.19834 0.22205 0.31026 0.31527 Alpha virt. eigenvalues -- 0.35620 0.35836 0.52178 0.53311 0.54045 Alpha virt. eigenvalues -- 0.55053 0.57942 0.58681 0.61922 0.66405 Alpha virt. eigenvalues -- 0.66867 0.67411 0.68247 0.75698 0.75751 Alpha virt. eigenvalues -- 0.80387 0.82186 0.83416 0.85806 0.86432 Alpha virt. eigenvalues -- 0.88572 0.91677 0.95303 0.96657 0.98305 Alpha virt. eigenvalues -- 0.98897 0.99559 1.05811 1.13999 1.22241 Alpha virt. eigenvalues -- 1.23755 1.25247 1.28941 1.41548 1.51013 Alpha virt. eigenvalues -- 1.84516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.102388 0.523019 0.359165 0.378794 -0.054908 0.005429 2 C 0.523019 4.888691 -0.028848 -0.037844 0.522669 -0.028845 3 H 0.359165 -0.028848 0.593932 -0.042312 0.005429 -0.000210 4 H 0.378794 -0.037844 -0.042312 0.588973 -0.007531 -0.000066 5 C -0.054908 0.522669 0.005429 -0.007531 5.102531 0.359157 6 H 0.005429 -0.028845 -0.000210 -0.000066 0.359157 0.593955 7 H -0.007528 -0.037838 -0.000066 0.004527 0.378778 -0.042303 8 C -0.022114 -0.039011 0.000538 -0.000279 0.136562 -0.009092 9 C -0.038955 -0.053687 0.001986 -0.007175 -0.039011 0.001990 10 H 0.000539 0.001990 -0.000002 -0.000033 -0.009092 -0.000451 11 H -0.000279 -0.007175 -0.000033 0.000056 -0.021021 -0.001977 12 C 0.136148 -0.038955 -0.009048 -0.020977 -0.022114 0.000539 13 H -0.009048 0.001986 -0.000451 -0.001974 0.000538 -0.000002 14 H -0.020977 -0.007175 -0.001974 0.002077 -0.000279 -0.000033 15 H -0.000985 -0.000456 -0.000038 0.001396 -0.000985 -0.000038 16 H -0.051097 0.380840 -0.007033 0.005265 -0.051103 -0.007031 7 8 9 10 11 12 1 C -0.007528 -0.022114 -0.038955 0.000539 -0.000279 0.136148 2 C -0.037838 -0.039011 -0.053687 0.001990 -0.007175 -0.038955 3 H -0.000066 0.000538 0.001986 -0.000002 -0.000033 -0.009048 4 H 0.004527 -0.000279 -0.007175 -0.000033 0.000056 -0.020977 5 C 0.378778 0.136562 -0.039011 -0.009092 -0.021021 -0.022114 6 H -0.042303 -0.009092 0.001990 -0.000451 -0.001977 0.000539 7 H 0.589004 -0.021021 -0.007175 -0.001977 0.002082 -0.000279 8 C -0.021021 5.102531 0.522669 0.359157 0.378778 -0.054908 9 C -0.007175 0.522669 4.888690 -0.028845 -0.037838 0.523019 10 H -0.001977 0.359157 -0.028845 0.593955 -0.042303 0.005429 11 H 0.002082 0.378778 -0.037838 -0.042303 0.589004 -0.007528 12 C -0.000279 -0.054908 0.523019 0.005429 -0.007528 5.102388 13 H -0.000033 0.005429 -0.028848 -0.000210 -0.000066 0.359165 14 H 0.000056 -0.007531 -0.037844 -0.000066 0.004527 0.378794 15 H 0.001398 -0.051103 0.380840 -0.007031 0.005264 -0.051097 16 H 0.005264 -0.000985 -0.000456 -0.000038 0.001398 -0.000985 13 14 15 16 1 C -0.009048 -0.020977 -0.000985 -0.051097 2 C 0.001986 -0.007175 -0.000456 0.380840 3 H -0.000451 -0.001974 -0.000038 -0.007033 4 H -0.001974 0.002077 0.001396 0.005265 5 C 0.000538 -0.000279 -0.000985 -0.051103 6 H -0.000002 -0.000033 -0.000038 -0.007031 7 H -0.000033 0.000056 0.001398 0.005264 8 C 0.005429 -0.007531 -0.051103 -0.000985 9 C -0.028848 -0.037844 0.380840 -0.000456 10 H -0.000210 -0.000066 -0.007031 -0.000038 11 H -0.000066 0.004527 0.005264 0.001398 12 C 0.359165 0.378794 -0.051097 -0.000985 13 H 0.593932 -0.042312 -0.007033 -0.000038 14 H -0.042312 0.588973 0.005265 0.001396 15 H -0.007033 0.005265 0.618163 0.000027 16 H -0.000038 0.001396 0.000027 0.618163 Mulliken atomic charges: 1 1 C -0.299590 2 C -0.039361 3 H 0.128967 4 H 0.137103 5 C -0.299622 6 H 0.128979 7 H 0.137111 8 C -0.299622 9 C -0.039361 10 H 0.128979 11 H 0.137111 12 C -0.299590 13 H 0.128967 14 H 0.137103 15 H 0.106413 16 H 0.106413 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033520 2 C 0.067052 5 C -0.033532 8 C -0.033532 9 C 0.067052 12 C -0.033520 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.103080 2 C -0.178445 3 H 0.001780 4 H -0.020876 5 C 0.103176 6 H 0.001688 7 H -0.020918 8 C 0.103176 9 C -0.178445 10 H 0.001688 11 H -0.020918 12 C 0.103080 13 H 0.001780 14 H -0.020876 15 H 0.010515 16 H 0.010515 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.083983 2 C -0.167929 3 H 0.000000 4 H 0.000000 5 C 0.083946 6 H 0.000000 7 H 0.000000 8 C 0.083946 9 C -0.167929 10 H 0.000000 11 H 0.000000 12 C 0.083983 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 581.5221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6059 YY= -35.5578 ZZ= -36.4939 XY= 0.0000 XZ= -1.7162 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3867 YY= 2.6614 ZZ= 1.7253 XY= 0.0000 XZ= -1.7162 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0030 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0017 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0004 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -400.6261 YYYY= -322.0245 ZZZZ= -92.0221 XXXY= 0.0000 XXXZ= -10.9267 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.6350 ZZZY= 0.0000 XXYY= -113.9223 XXZZ= -75.1457 YYZZ= -71.0277 XXYZ= 0.0000 YYXZ= -3.2891 ZZXY= 0.0000 N-N= 2.288140974284D+02 E-N=-1.000497397470D+03 KE= 2.330629767776D+02 Exact polarizability: 71.102 0.000 76.889 -5.994 0.000 52.969 Approx polarizability: 124.075 0.000 122.441 -14.043 0.000 76.244 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 --- -561.5733 0.0007 0.0011 0.0011 19.7836 23.5822 Low frequencies --- 40.4981 192.1924 259.0392 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -561.5733 192.1923 259.0135 Red. masses -- 10.3089 2.1914 7.9801 Frc consts -- 1.9155 0.0477 0.3154 IR Inten -- 0.0421 0.7377 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.03 0.08 -0.04 -0.03 0.15 0.38 0.00 0.07 2 6 0.00 0.07 0.00 0.00 0.06 0.00 0.15 0.00 0.00 3 1 0.15 0.02 0.00 -0.01 0.05 0.33 0.24 0.02 0.03 4 1 -0.12 -0.03 -0.02 -0.16 -0.20 0.15 0.14 -0.04 0.03 5 6 -0.45 -0.03 -0.08 0.04 -0.03 -0.15 0.38 0.00 0.07 6 1 -0.15 0.02 0.00 0.01 0.05 -0.33 0.24 -0.02 0.03 7 1 0.12 -0.03 0.02 0.16 -0.20 -0.15 0.14 0.04 0.03 8 6 0.45 -0.03 0.08 -0.04 -0.03 0.15 -0.38 0.00 -0.07 9 6 0.00 0.07 0.00 0.00 0.06 0.00 -0.15 0.00 0.00 10 1 0.15 0.02 0.00 -0.01 0.05 0.33 -0.24 -0.02 -0.03 11 1 -0.12 -0.03 -0.02 -0.16 -0.20 0.15 -0.14 0.04 -0.03 12 6 -0.45 -0.03 -0.08 0.04 -0.03 -0.15 -0.38 0.00 -0.07 13 1 -0.15 0.02 0.00 0.01 0.05 -0.33 -0.24 0.02 -0.03 14 1 0.12 -0.03 0.02 0.16 -0.20 -0.15 -0.14 -0.04 -0.03 15 1 0.00 0.01 0.00 0.00 0.21 0.00 -0.15 0.00 0.00 16 1 0.00 0.01 0.00 0.00 0.21 0.00 0.15 0.00 0.00 4 5 6 A A A Frequencies -- 380.5188 382.5456 449.2227 Red. masses -- 4.2971 1.9531 1.7959 Frc consts -- 0.3666 0.1684 0.2135 IR Inten -- 0.0022 3.4035 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.17 0.04 -0.04 0.05 -0.06 -0.01 -0.08 0.07 2 6 0.00 0.12 0.00 0.08 0.00 0.14 -0.03 0.00 -0.11 3 1 0.16 0.14 -0.04 0.03 -0.02 -0.16 -0.06 0.04 0.27 4 1 0.26 0.23 0.05 -0.18 0.24 -0.10 -0.02 -0.34 0.08 5 6 -0.19 0.17 -0.04 -0.05 -0.05 -0.06 -0.01 0.08 0.07 6 1 -0.16 0.14 0.05 0.03 0.02 -0.16 -0.06 -0.04 0.27 7 1 -0.25 0.24 -0.04 -0.19 -0.24 -0.10 -0.02 0.34 0.08 8 6 -0.19 -0.17 -0.04 -0.05 0.05 -0.06 0.01 0.08 -0.07 9 6 0.00 -0.12 0.00 0.08 0.00 0.14 0.03 0.00 0.11 10 1 -0.16 -0.14 0.05 0.03 -0.02 -0.16 0.06 -0.04 -0.27 11 1 -0.25 -0.24 -0.04 -0.19 0.24 -0.10 0.02 0.34 -0.08 12 6 0.19 -0.17 0.04 -0.04 -0.05 -0.06 0.01 -0.08 -0.07 13 1 0.16 -0.14 -0.04 0.03 0.02 -0.16 0.06 0.04 -0.27 14 1 0.26 -0.23 0.05 -0.18 -0.24 -0.10 0.02 -0.34 -0.08 15 1 -0.01 -0.10 -0.01 0.37 0.00 0.26 0.17 0.00 0.16 16 1 -0.01 0.10 -0.01 0.37 0.00 0.26 -0.17 0.00 -0.16 7 8 9 A A A Frequencies -- 486.8397 511.0586 790.8441 Red. masses -- 1.5446 2.6642 1.3778 Frc consts -- 0.2157 0.4100 0.5077 IR Inten -- 0.7472 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.04 -0.06 -0.07 0.01 0.03 -0.02 2 6 -0.10 0.00 0.04 0.23 0.00 -0.03 -0.11 0.00 -0.05 3 1 0.00 -0.03 -0.24 -0.05 0.01 0.06 0.30 0.01 0.16 4 1 0.20 0.27 0.01 -0.09 -0.16 -0.07 -0.14 -0.06 -0.04 5 6 0.05 -0.07 0.00 -0.04 0.06 -0.07 0.01 -0.03 -0.02 6 1 0.00 0.03 -0.24 -0.05 -0.01 0.06 0.30 -0.01 0.16 7 1 0.20 -0.27 0.01 -0.09 0.16 -0.07 -0.14 0.06 -0.04 8 6 0.05 0.07 0.00 0.04 0.06 0.07 -0.01 -0.03 0.02 9 6 -0.10 0.00 0.04 -0.23 0.00 0.03 0.11 0.00 0.05 10 1 0.00 -0.03 -0.24 0.05 -0.01 -0.06 -0.30 -0.01 -0.16 11 1 0.20 0.27 0.01 0.09 0.16 0.07 0.14 0.06 0.04 12 6 0.05 -0.07 0.00 0.04 -0.06 0.07 -0.01 0.03 0.02 13 1 0.00 0.03 -0.24 0.05 0.01 -0.06 -0.30 0.01 -0.16 14 1 0.20 -0.27 0.01 0.09 -0.16 0.07 0.14 -0.06 0.04 15 1 -0.36 0.00 -0.07 -0.57 0.00 -0.11 -0.42 0.00 -0.16 16 1 -0.36 0.00 -0.07 0.57 0.00 0.11 0.42 0.00 0.16 10 11 12 A A A Frequencies -- 808.0178 830.2128 884.9333 Red. masses -- 1.6575 1.1408 1.1049 Frc consts -- 0.6376 0.4633 0.5098 IR Inten -- 130.0270 0.0037 27.4522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 0.02 0.03 -0.04 0.00 -0.03 0.01 2 6 0.15 0.00 0.02 0.00 0.02 0.00 0.00 0.04 0.00 3 1 -0.36 0.03 -0.12 0.22 0.10 0.25 -0.43 0.01 -0.20 4 1 0.14 0.03 0.03 -0.29 -0.18 -0.07 -0.10 0.08 -0.02 5 6 -0.04 0.03 0.00 -0.02 0.03 0.04 0.00 -0.03 -0.01 6 1 -0.36 -0.03 -0.12 -0.22 0.10 -0.25 0.43 0.01 0.20 7 1 0.13 -0.03 0.03 0.29 -0.18 0.07 0.10 0.08 0.02 8 6 -0.04 -0.03 0.00 -0.02 -0.03 0.04 0.00 -0.03 0.01 9 6 0.15 0.00 0.02 0.00 -0.02 0.00 0.00 0.04 0.00 10 1 -0.36 0.03 -0.12 -0.22 -0.10 -0.25 -0.43 0.01 -0.20 11 1 0.13 0.03 0.03 0.29 0.18 0.07 -0.10 0.08 -0.02 12 6 -0.04 0.03 0.00 0.02 -0.03 -0.04 0.00 -0.03 -0.01 13 1 -0.36 -0.03 -0.12 0.22 -0.10 0.25 0.43 0.01 0.20 14 1 0.14 -0.03 0.03 -0.29 0.18 -0.07 0.10 0.08 0.02 15 1 -0.33 0.00 -0.17 0.00 0.06 0.00 0.00 0.12 0.00 16 1 -0.33 0.00 -0.17 0.00 -0.06 0.00 0.00 0.12 0.00 13 14 15 A A A Frequencies -- 943.5747 1000.6914 1002.5639 Red. masses -- 1.2830 1.6087 1.1739 Frc consts -- 0.6730 0.9491 0.6952 IR Inten -- 0.0363 0.0000 33.4112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.08 -0.03 0.09 -0.02 0.01 0.04 -0.02 2 6 0.00 -0.02 0.00 0.10 0.00 0.01 0.04 0.00 0.04 3 1 0.10 -0.16 -0.18 0.27 0.12 0.25 0.17 0.07 0.17 4 1 0.28 0.27 0.10 0.10 -0.08 0.02 -0.24 -0.06 -0.05 5 6 0.01 0.00 -0.08 -0.03 -0.09 -0.02 0.01 -0.04 -0.03 6 1 -0.10 -0.16 0.18 0.27 -0.12 0.25 0.17 -0.07 0.17 7 1 -0.28 0.27 -0.10 0.10 0.08 0.02 -0.24 0.06 -0.05 8 6 -0.01 0.00 0.08 0.03 -0.09 0.02 0.01 0.04 -0.03 9 6 0.00 -0.02 0.00 -0.10 0.00 -0.01 0.04 0.00 0.04 10 1 0.10 -0.16 -0.18 -0.27 -0.12 -0.25 0.17 0.07 0.17 11 1 0.28 0.27 0.10 -0.10 0.08 -0.02 -0.24 -0.06 -0.05 12 6 0.01 0.00 -0.08 0.03 0.09 0.02 0.01 -0.04 -0.02 13 1 -0.10 -0.16 0.18 -0.27 0.12 -0.25 0.17 -0.07 0.17 14 1 -0.28 0.27 -0.10 -0.10 -0.08 -0.02 -0.24 0.06 -0.05 15 1 0.00 0.17 0.00 0.34 0.00 0.17 -0.46 0.00 -0.16 16 1 0.00 0.17 0.00 -0.34 0.00 -0.17 -0.46 0.00 -0.16 16 17 18 A A A Frequencies -- 1008.9586 1035.3898 1050.5461 Red. masses -- 1.0593 1.0265 1.6965 Frc consts -- 0.6354 0.6483 1.1031 IR Inten -- 0.0002 0.8410 0.1585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.01 0.01 0.01 0.03 0.11 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 3 1 0.26 -0.17 -0.10 -0.19 0.12 0.07 -0.32 0.30 0.13 4 1 -0.20 0.26 -0.02 0.37 -0.18 0.08 -0.08 -0.05 0.01 5 6 0.01 -0.01 -0.03 -0.01 0.01 -0.01 0.03 -0.12 0.01 6 1 -0.26 -0.17 0.10 0.19 0.12 -0.07 -0.32 -0.30 0.13 7 1 0.21 0.26 0.02 -0.37 -0.18 -0.08 -0.08 0.05 0.01 8 6 0.01 0.01 -0.03 0.01 0.01 0.01 0.03 0.12 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 10 1 -0.26 0.17 0.10 -0.19 0.12 0.07 -0.32 0.30 0.13 11 1 0.21 -0.26 0.02 0.37 -0.18 0.08 -0.08 -0.05 0.01 12 6 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.03 -0.11 0.01 13 1 0.26 0.17 -0.10 0.19 0.12 -0.07 -0.32 -0.30 0.13 14 1 -0.20 -0.26 -0.02 -0.37 -0.18 -0.08 -0.08 0.05 0.01 15 1 0.00 -0.26 0.00 0.00 -0.17 0.00 0.18 0.00 0.02 16 1 0.00 0.26 0.00 0.00 -0.17 0.00 0.18 0.00 0.02 19 20 21 A A A Frequencies -- 1058.4577 1112.3394 1125.5490 Red. masses -- 1.3290 1.1847 1.2354 Frc consts -- 0.8773 0.8636 0.9221 IR Inten -- 0.0000 0.0000 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.00 -0.02 0.04 0.04 0.07 -0.02 0.02 2 6 0.00 0.00 0.03 -0.01 0.00 -0.04 0.00 -0.02 0.00 3 1 0.34 -0.25 -0.08 -0.10 0.07 0.02 -0.33 0.06 -0.10 4 1 0.23 0.03 0.03 0.41 0.00 0.12 -0.34 0.06 -0.05 5 6 -0.02 0.08 0.00 -0.02 -0.04 0.04 -0.07 -0.02 -0.02 6 1 0.34 0.25 -0.07 -0.10 -0.07 0.02 0.33 0.07 0.09 7 1 0.23 -0.03 0.03 0.41 0.00 0.12 0.34 0.06 0.05 8 6 0.02 0.08 0.00 0.02 -0.04 -0.04 -0.07 0.02 -0.02 9 6 0.00 0.00 -0.03 0.01 0.00 0.04 0.00 0.02 0.00 10 1 -0.34 0.25 0.07 0.10 -0.07 -0.02 0.33 -0.07 0.09 11 1 -0.23 -0.03 -0.03 -0.41 0.00 -0.12 0.34 -0.06 0.05 12 6 0.02 -0.08 0.00 0.02 0.04 -0.04 0.07 0.02 0.02 13 1 -0.34 -0.25 0.08 0.10 0.07 -0.02 -0.33 -0.06 -0.10 14 1 -0.23 0.03 -0.03 -0.41 0.00 -0.12 -0.34 -0.06 -0.05 15 1 0.05 0.00 -0.01 -0.31 0.00 -0.09 0.00 -0.03 0.00 16 1 -0.05 0.00 0.01 0.31 0.00 0.09 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 1151.8078 1287.3439 1287.5403 Red. masses -- 1.4042 1.5005 1.8577 Frc consts -- 1.0976 1.4651 1.8145 IR Inten -- 2.4833 0.7395 0.1681 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.03 0.01 0.04 0.02 -0.02 0.04 0.10 2 6 -0.03 0.00 -0.01 -0.03 -0.09 0.06 0.06 -0.04 -0.13 3 1 -0.20 -0.06 -0.16 -0.13 0.10 0.05 0.05 -0.03 -0.03 4 1 -0.40 0.09 -0.07 -0.08 0.04 0.01 -0.23 0.45 0.04 5 6 0.07 0.06 0.03 0.01 0.05 -0.08 -0.03 0.01 0.05 6 1 -0.20 0.06 -0.16 0.05 0.04 -0.01 0.14 0.11 -0.06 7 1 -0.40 -0.09 -0.07 0.21 0.34 -0.04 -0.07 -0.25 0.02 8 6 0.07 -0.06 0.03 -0.01 0.05 0.08 0.03 0.01 -0.05 9 6 -0.03 0.00 -0.01 0.03 -0.09 -0.06 -0.06 -0.04 0.13 10 1 -0.20 -0.06 -0.16 -0.05 0.04 0.01 -0.14 0.11 0.06 11 1 -0.40 0.09 -0.07 -0.21 0.34 0.04 0.07 -0.25 -0.02 12 6 0.07 0.06 0.03 -0.01 0.04 -0.02 0.02 0.04 -0.10 13 1 -0.20 0.06 -0.16 0.13 0.10 -0.05 -0.05 -0.03 0.03 14 1 -0.40 -0.09 -0.07 0.08 0.04 -0.01 0.23 0.45 -0.04 15 1 -0.04 0.00 -0.01 0.02 -0.52 -0.06 -0.04 -0.28 0.15 16 1 -0.04 0.00 -0.01 -0.02 -0.52 0.06 0.04 -0.28 -0.15 25 26 27 A A A Frequencies -- 1310.1453 1324.1322 1467.3488 Red. masses -- 2.0797 1.2785 1.4106 Frc consts -- 2.1032 1.3208 1.7895 IR Inten -- 1.0294 0.0000 2.3399 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.08 -0.03 0.04 0.05 -0.02 -0.01 0.02 2 6 -0.08 0.00 0.15 0.00 -0.06 0.00 0.00 0.13 0.00 3 1 -0.19 0.07 -0.01 0.04 0.02 0.05 0.11 -0.20 -0.24 4 1 0.11 -0.39 -0.05 -0.07 0.19 0.04 -0.02 -0.18 0.02 5 6 0.05 0.03 -0.08 0.03 0.04 -0.05 0.02 -0.01 -0.02 6 1 -0.19 -0.07 -0.01 -0.04 0.02 -0.05 -0.11 -0.20 0.24 7 1 0.11 0.39 -0.05 0.07 0.19 -0.04 0.02 -0.18 -0.02 8 6 0.05 -0.03 -0.08 0.03 -0.04 -0.05 -0.02 -0.01 0.02 9 6 -0.08 0.00 0.15 0.00 0.06 0.00 0.00 0.13 0.00 10 1 -0.19 0.07 -0.01 -0.04 -0.02 -0.05 0.11 -0.20 -0.24 11 1 0.11 -0.39 -0.05 0.07 -0.19 -0.04 -0.02 -0.18 0.02 12 6 0.05 0.03 -0.08 -0.03 -0.04 0.05 0.02 -0.01 -0.02 13 1 -0.19 -0.07 -0.01 0.04 -0.02 0.05 -0.11 -0.20 0.24 14 1 0.11 0.39 -0.05 -0.07 -0.19 0.04 0.02 -0.18 -0.02 15 1 -0.05 0.00 0.18 0.00 0.63 0.00 0.00 -0.45 0.00 16 1 -0.05 0.00 0.18 0.00 -0.63 0.00 0.00 -0.45 0.00 28 29 30 A A A Frequencies -- 1493.3165 1560.5124 1560.7155 Red. masses -- 1.2192 1.2430 1.2291 Frc consts -- 1.6019 1.7834 1.7640 IR Inten -- 0.0000 7.8837 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.01 -0.06 -0.03 -0.01 0.06 0.03 2 6 0.00 -0.09 0.00 -0.02 0.00 0.02 0.02 0.00 -0.02 3 1 -0.07 0.19 0.30 -0.07 0.15 0.32 0.06 -0.15 -0.32 4 1 0.08 0.27 -0.02 0.08 0.32 -0.05 -0.08 -0.32 0.05 5 6 0.01 0.00 0.02 0.01 0.06 -0.03 -0.01 -0.06 0.03 6 1 0.07 0.19 -0.30 -0.07 -0.15 0.32 0.06 0.15 -0.33 7 1 -0.08 0.27 0.01 0.08 -0.32 -0.05 -0.08 0.32 0.05 8 6 0.01 0.00 0.02 0.01 -0.06 -0.03 0.01 -0.06 -0.03 9 6 0.00 0.09 0.00 -0.02 0.00 0.02 -0.02 0.00 0.02 10 1 0.07 -0.19 -0.30 -0.07 0.15 0.32 -0.06 0.15 0.33 11 1 -0.08 -0.27 0.01 0.08 0.32 -0.05 0.08 0.32 -0.05 12 6 -0.01 0.00 -0.02 0.01 0.06 -0.03 0.01 0.06 -0.03 13 1 -0.07 -0.19 0.30 -0.07 -0.15 0.32 -0.06 -0.15 0.32 14 1 0.08 -0.27 -0.02 0.08 -0.32 -0.05 0.08 -0.32 -0.05 15 1 0.00 -0.26 0.00 -0.01 0.00 0.03 -0.02 0.00 0.03 16 1 0.00 0.26 0.00 -0.01 0.00 0.03 0.02 0.00 -0.03 31 32 33 A A A Frequencies -- 1564.1103 1618.2973 3137.1510 Red. masses -- 1.6238 3.0225 1.0597 Frc consts -- 2.3406 4.6638 6.1449 IR Inten -- 0.3775 0.0000 26.4968 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 0.03 -0.03 0.13 0.04 0.00 0.02 0.01 2 6 0.00 -0.11 0.00 0.00 -0.23 0.00 -0.01 0.00 0.02 3 1 -0.01 -0.07 -0.29 0.03 0.00 -0.21 -0.07 -0.21 0.11 4 1 -0.11 -0.34 0.04 -0.04 -0.31 0.07 0.03 -0.01 -0.17 5 6 -0.01 0.08 -0.03 0.03 0.13 -0.03 0.00 -0.03 0.01 6 1 0.01 -0.07 0.28 -0.03 0.00 0.21 -0.13 0.36 0.19 7 1 0.11 -0.33 -0.04 0.04 -0.31 -0.07 0.06 0.02 -0.35 8 6 0.01 0.08 0.03 0.03 -0.13 -0.03 0.00 0.03 0.01 9 6 0.00 -0.11 0.00 0.00 0.23 0.00 -0.01 0.00 0.02 10 1 -0.01 -0.07 -0.28 -0.03 0.00 0.21 -0.13 -0.36 0.19 11 1 -0.11 -0.33 0.04 0.04 0.31 -0.07 0.06 -0.02 -0.35 12 6 -0.01 0.08 -0.03 -0.03 -0.13 0.04 0.00 -0.02 0.01 13 1 0.01 -0.07 0.29 0.03 0.00 -0.21 -0.07 0.21 0.11 14 1 0.11 -0.34 -0.04 -0.04 0.31 0.07 0.03 0.01 -0.17 15 1 0.00 0.22 0.00 0.00 -0.33 0.00 0.11 0.00 -0.28 16 1 0.00 0.22 0.00 0.00 0.33 0.00 0.11 0.00 -0.28 34 35 36 A A A Frequencies -- 3137.3398 3140.0097 3141.1641 Red. masses -- 1.0585 1.0630 1.0571 Frc consts -- 6.1387 6.1752 6.1455 IR Inten -- 1.9124 0.0660 49.1041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 -0.03 -0.02 2 6 0.00 0.00 -0.01 0.01 0.00 -0.03 0.00 0.00 0.00 3 1 0.13 0.37 -0.19 0.09 0.26 -0.14 0.11 0.30 -0.16 4 1 -0.07 0.02 0.40 -0.04 0.01 0.24 -0.06 0.02 0.36 5 6 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 6 1 -0.08 0.21 0.11 0.10 -0.28 -0.15 -0.10 0.28 0.15 7 1 0.04 0.01 -0.26 -0.05 -0.01 0.26 0.06 0.02 -0.35 8 6 0.00 0.02 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 9 6 0.00 0.00 -0.01 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.08 -0.21 0.11 -0.10 -0.28 0.15 0.10 0.28 -0.15 11 1 0.04 -0.01 -0.26 0.05 -0.01 -0.26 -0.06 0.02 0.35 12 6 0.00 0.04 -0.02 0.00 -0.02 0.01 0.00 -0.03 0.02 13 1 0.13 -0.37 -0.19 -0.09 0.26 0.14 -0.11 0.30 0.16 14 1 -0.07 -0.02 0.40 0.04 0.01 -0.24 0.06 0.02 -0.36 15 1 -0.03 0.00 0.08 0.15 0.00 -0.38 0.01 0.00 -0.02 16 1 -0.03 0.00 0.08 -0.15 0.00 0.38 -0.01 0.00 0.02 37 38 39 A A A Frequencies -- 3149.7463 3151.6469 3214.8499 Red. masses -- 1.0867 1.0829 1.1139 Frc consts -- 6.3520 6.3372 6.7828 IR Inten -- 23.6322 0.0004 12.9124 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 3 1 -0.03 -0.08 0.04 -0.04 -0.12 0.06 0.11 0.30 -0.15 4 1 0.04 -0.01 -0.23 0.05 -0.02 -0.27 0.05 -0.03 -0.33 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 0.12 0.06 -0.11 0.31 0.15 7 1 0.04 0.01 -0.22 0.05 0.02 -0.27 -0.06 -0.03 0.34 8 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.03 -0.08 0.04 0.04 0.12 -0.06 0.11 0.31 -0.15 11 1 0.04 -0.01 -0.22 -0.05 0.02 0.27 0.06 -0.03 -0.34 12 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 13 1 -0.03 0.08 0.04 0.04 -0.12 -0.06 -0.11 0.30 0.15 14 1 0.04 0.01 -0.23 -0.05 -0.02 0.27 -0.05 -0.03 0.33 15 1 -0.23 0.00 0.57 0.21 0.00 -0.51 0.00 0.00 0.00 16 1 -0.23 0.00 0.57 -0.21 0.00 0.51 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3219.2425 3219.3235 3222.7319 Red. masses -- 1.1139 1.1132 1.1121 Frc consts -- 6.8015 6.7978 6.8050 IR Inten -- 0.0031 0.0236 63.9390 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 1 -0.11 -0.31 0.15 -0.10 -0.29 0.14 0.10 0.30 -0.14 4 1 -0.06 0.03 0.33 -0.05 0.03 0.34 0.05 -0.03 -0.35 5 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 6 1 -0.11 0.30 0.14 0.11 -0.30 -0.15 0.10 -0.29 -0.14 7 1 -0.05 -0.03 0.32 0.05 0.03 -0.36 0.05 0.03 -0.33 8 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 9 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 10 1 0.11 0.30 -0.14 0.11 0.30 -0.15 0.10 0.29 -0.14 11 1 0.05 -0.03 -0.32 0.05 -0.03 -0.36 0.05 -0.03 -0.33 12 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 13 1 0.11 -0.31 -0.15 -0.10 0.29 0.14 0.10 -0.30 -0.14 14 1 0.06 0.03 -0.33 -0.05 -0.03 0.34 0.05 0.03 -0.35 15 1 0.05 0.00 -0.14 0.00 0.00 0.00 0.06 0.00 -0.14 16 1 -0.05 0.00 0.14 0.00 0.00 0.00 0.06 0.00 -0.14 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 403.31598 458.74110 751.59899 X 0.99990 0.00000 -0.01405 Y 0.00000 1.00000 0.00000 Z 0.01405 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21475 0.18881 0.11524 Rotational constants (GHZ): 4.47476 3.93412 2.40120 1 imaginary frequencies ignored. Zero-point vibrational energy 374861.5 (Joules/Mol) 89.59404 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 276.52 372.66 547.48 550.40 646.33 (Kelvin) 700.45 735.30 1137.85 1162.56 1194.49 1273.22 1357.59 1439.77 1442.46 1451.66 1489.69 1511.50 1522.88 1600.41 1619.41 1657.19 1852.20 1852.48 1885.00 1905.13 2111.19 2148.55 2245.23 2245.52 2250.40 2328.37 4513.66 4513.93 4517.77 4519.43 4531.78 4534.51 4625.45 4631.77 4631.88 4636.79 Zero-point correction= 0.142777 (Hartree/Particle) Thermal correction to Energy= 0.148694 Thermal correction to Enthalpy= 0.149638 Thermal correction to Gibbs Free Energy= 0.113845 Sum of electronic and zero-point Energies= -234.362689 Sum of electronic and thermal Energies= -234.356773 Sum of electronic and thermal Enthalpies= -234.355829 Sum of electronic and thermal Free Energies= -234.391621 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.307 23.164 75.332 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.433 Vibrational 91.529 17.203 9.769 Vibration 1 0.634 1.851 2.207 Vibration 2 0.668 1.748 1.668 Vibration 3 0.750 1.512 1.037 Vibration 4 0.752 1.507 1.029 Vibration 5 0.808 1.363 0.798 Vibration 6 0.843 1.279 0.692 Vibration 7 0.866 1.225 0.631 Q Log10(Q) Ln(Q) Total Bot 0.431399D-52 -52.365121 -120.575147 Total V=0 0.203091D+14 13.307691 30.642090 Vib (Bot) 0.110570D-64 -64.956365 -149.567557 Vib (Bot) 1 0.104052D+01 0.017250 0.039721 Vib (Bot) 2 0.750254D+00 -0.124792 -0.287344 Vib (Bot) 3 0.474983D+00 -0.323322 -0.744476 Vib (Bot) 4 0.471795D+00 -0.326246 -0.751210 Vib (Bot) 5 0.381983D+00 -0.417956 -0.962379 Vib (Bot) 6 0.341514D+00 -0.466591 -1.074366 Vib (Bot) 7 0.318424D+00 -0.496995 -1.144372 Vib (V=0) 0.520532D+01 0.716447 1.649681 Vib (V=0) 1 0.165442D+01 0.218645 0.503450 Vib (V=0) 2 0.140160D+01 0.146624 0.337614 Vib (V=0) 3 0.118964D+01 0.075417 0.173654 Vib (V=0) 4 0.118745D+01 0.074616 0.171810 Vib (V=0) 5 0.112921D+01 0.052776 0.121522 Vib (V=0) 6 0.110550D+01 0.043559 0.100299 Vib (V=0) 7 0.109278D+01 0.038535 0.088729 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.133489D+06 5.125446 11.801776 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003033 0.000012501 0.000044900 2 6 0.000042752 0.000028366 -0.000086288 3 1 0.000002893 0.000001156 -0.000054138 4 1 0.000048585 -0.000009384 -0.000016439 5 6 0.000114558 -0.000042326 0.000030274 6 1 0.000002221 -0.000001358 -0.000051959 7 1 0.000036170 0.000011493 -0.000011389 8 6 -0.000114550 -0.000042342 -0.000030290 9 6 -0.000042762 0.000028374 0.000086293 10 1 -0.000002225 -0.000001357 0.000051965 11 1 -0.000036155 0.000011495 0.000011391 12 6 -0.000003049 0.000012502 -0.000044913 13 1 -0.000002895 0.000001156 0.000054145 14 1 -0.000048562 -0.000009387 0.000016442 15 1 0.000076555 -0.000000445 -0.000041764 16 1 -0.000076567 -0.000000444 0.000041770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114558 RMS 0.000043605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047478 RMS 0.000016326 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01920 0.00392 0.00613 0.00618 0.00692 Eigenvalues --- 0.01439 0.01487 0.01735 0.01768 0.01898 Eigenvalues --- 0.02046 0.02225 0.02288 0.02330 0.02442 Eigenvalues --- 0.04115 0.05846 0.06711 0.07536 0.07901 Eigenvalues --- 0.08992 0.09016 0.09315 0.09474 0.11510 Eigenvalues --- 0.11663 0.12086 0.13878 0.26203 0.26367 Eigenvalues --- 0.28146 0.28998 0.29271 0.29978 0.30715 Eigenvalues --- 0.33234 0.34814 0.35155 0.35220 0.39570 Eigenvalues --- 0.46385 0.48575 Eigenvalue 1 is -1.92D-02 should be greater than 0.000000 Eigenvector: R13 R4 R5 R9 R14 1 -0.36182 0.36170 0.23322 0.23322 -0.23317 R16 R17 R15 R10 R6 1 -0.23317 -0.13589 -0.13589 0.13576 0.13576 Angle between quadratic step and forces= 53.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00083442 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65836 0.00002 0.00000 0.00005 0.00005 2.65841 R2 2.05716 0.00002 0.00000 0.00007 0.00007 2.05723 R3 2.05559 0.00000 0.00000 -0.00007 -0.00007 2.05552 R4 3.85007 -0.00001 0.00000 -0.00323 -0.00323 3.84684 R5 4.71238 0.00000 0.00000 -0.00258 -0.00258 4.70981 R6 4.55535 -0.00003 0.00000 -0.00354 -0.00354 4.55181 R7 2.65865 0.00005 0.00000 0.00054 0.00054 2.65918 R8 2.06026 0.00000 0.00000 -0.00004 -0.00004 2.06022 R9 4.71238 0.00000 0.00000 -0.00258 -0.00258 4.70981 R10 4.55535 -0.00003 0.00000 -0.00354 -0.00354 4.55181 R11 2.05718 0.00003 0.00000 0.00015 0.00015 2.05733 R12 2.05561 0.00000 0.00000 -0.00001 -0.00001 2.05560 R13 3.84841 -0.00004 0.00000 -0.00487 -0.00487 3.84354 R14 4.71116 -0.00002 0.00000 -0.00348 -0.00348 4.70768 R15 4.55456 -0.00003 0.00000 -0.00398 -0.00398 4.55058 R16 4.71116 -0.00002 0.00000 -0.00348 -0.00348 4.70768 R17 4.55456 -0.00003 0.00000 -0.00399 -0.00399 4.55058 R18 2.65865 0.00005 0.00000 0.00054 0.00054 2.65918 R19 2.05718 0.00003 0.00000 0.00015 0.00015 2.05733 R20 2.05561 0.00000 0.00000 -0.00001 -0.00001 2.05560 R21 2.65836 0.00002 0.00000 0.00005 0.00005 2.65841 R22 2.06026 0.00000 0.00000 -0.00004 -0.00004 2.06022 R23 2.05716 0.00002 0.00000 0.00007 0.00007 2.05723 R24 2.05559 0.00000 0.00000 -0.00007 -0.00007 2.05552 A1 2.07592 -0.00003 0.00000 -0.00054 -0.00054 2.07538 A2 2.07190 0.00001 0.00000 0.00017 0.00017 2.07206 A3 1.78987 0.00000 0.00000 0.00057 0.00057 1.79044 A4 2.23136 0.00001 0.00000 0.00081 0.00081 2.23217 A5 1.59679 -0.00001 0.00000 0.00061 0.00061 1.59740 A6 1.97660 0.00003 0.00000 0.00014 0.00014 1.97674 A7 1.53626 0.00001 0.00000 0.00040 0.00040 1.53667 A8 1.50292 -0.00001 0.00000 -0.00040 -0.00040 1.50252 A9 1.42994 -0.00002 0.00000 -0.00081 -0.00081 1.42913 A10 2.13775 -0.00001 0.00000 -0.00004 -0.00004 2.13771 A11 0.75857 0.00001 0.00000 0.00056 0.00056 0.75912 A12 2.11118 -0.00002 0.00000 -0.00009 -0.00009 2.11109 A13 2.05478 0.00001 0.00000 0.00019 0.00019 2.05497 A14 2.05474 0.00001 0.00000 0.00009 0.00009 2.05483 A15 2.07573 -0.00003 0.00000 -0.00083 -0.00083 2.07490 A16 2.07175 0.00000 0.00000 -0.00012 -0.00012 2.07163 A17 1.79013 0.00001 0.00000 0.00086 0.00086 1.79100 A18 2.23174 0.00001 0.00000 0.00117 0.00117 2.23291 A19 1.59698 0.00000 0.00000 0.00093 0.00093 1.59790 A20 1.97646 0.00003 0.00000 0.00003 0.00003 1.97648 A21 1.53635 0.00001 0.00000 0.00078 0.00078 1.53713 A22 1.50304 -0.00001 0.00000 -0.00021 -0.00021 1.50283 A23 1.43025 -0.00001 0.00000 -0.00040 -0.00040 1.42985 A24 2.13821 0.00000 0.00000 0.00055 0.00055 2.13876 A25 0.75871 0.00002 0.00000 0.00067 0.00067 0.75939 A26 1.79013 0.00001 0.00000 0.00086 0.00086 1.79100 A27 0.75871 0.00002 0.00000 0.00067 0.00067 0.75939 A28 2.23174 0.00001 0.00000 0.00117 0.00117 2.23291 A29 1.53635 0.00001 0.00000 0.00078 0.00078 1.53713 A30 1.43025 -0.00001 0.00000 -0.00040 -0.00040 1.42985 A31 1.59698 0.00000 0.00000 0.00093 0.00093 1.59790 A32 1.50304 -0.00001 0.00000 -0.00021 -0.00021 1.50283 A33 2.13821 0.00000 0.00000 0.00055 0.00055 2.13876 A34 2.07573 -0.00003 0.00000 -0.00083 -0.00083 2.07490 A35 2.07175 0.00000 0.00000 -0.00012 -0.00012 2.07163 A36 1.97646 0.00003 0.00000 0.00003 0.00003 1.97648 A37 2.11118 -0.00002 0.00000 -0.00009 -0.00009 2.11109 A38 2.05474 0.00001 0.00000 0.00009 0.00009 2.05483 A39 2.05478 0.00001 0.00000 0.00019 0.00019 2.05497 A40 1.78987 0.00000 0.00000 0.00057 0.00057 1.79044 A41 0.75857 0.00001 0.00000 0.00056 0.00056 0.75912 A42 2.23136 0.00001 0.00000 0.00081 0.00081 2.23217 A43 1.53626 0.00001 0.00000 0.00040 0.00040 1.53667 A44 1.42994 -0.00002 0.00000 -0.00081 -0.00081 1.42913 A45 1.59679 -0.00001 0.00000 0.00061 0.00061 1.59740 A46 1.50292 -0.00001 0.00000 -0.00040 -0.00040 1.50252 A47 2.13774 -0.00001 0.00000 -0.00004 -0.00004 2.13771 A48 2.07592 -0.00003 0.00000 -0.00054 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