Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64560/Gau-8301.inp -scrdir=/home/scan-user-1/run/64560/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 8302. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: EM64L-G09RevC.01 23-Sep-2011 25-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2832958.cx1b/rwf ---------------------------------------------------------------- # opt=(calcfc,ts,modredundant) rb3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------- 1/5=1,10=4,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ boat optimisation3 ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.07165 1.20507 0.17696 C -1.38938 -0.00233 -0.41447 C -1.06804 -1.20726 0.18 C 1.07158 -1.20521 0.17704 C 1.3896 0.00239 -0.41397 C 1.06788 1.20748 0.17987 H -1.27885 2.12191 -0.34249 H -1.56575 -0.00407 -1.4763 H 1.56671 0.00387 -1.4757 H 1.09252 1.27993 1.25138 H 1.27395 2.12622 -0.33666 H -1.09892 1.28037 1.24821 H -1.27303 -2.12613 -0.33672 H -1.09392 -1.27956 1.25151 H 1.09973 -1.28203 1.24816 H 1.27761 -2.12146 -0.34393 The following ModRedundant input section has been read: GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1395 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1396 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3816 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.074 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3883 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.649 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8379 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.1061 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3722 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6836 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6394 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4785 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4643 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3658 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6583 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8356 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0128 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.4631 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6917 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3923 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4184 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0516 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8825 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6072 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6865 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.668 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4534 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.46 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3751 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3967 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0809 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8334 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6589 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6858 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7217 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8775 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0259 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4268 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4363 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9646 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.1554 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9541 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.5479 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.2423 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.6482 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.1503 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.2646 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.1551 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.3428 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.8902 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0669 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.3617 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.7118 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4649 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.0363 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.2045 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.3743 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.1257 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.5642 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.2661 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.234 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.925 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.2448 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.7448 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.6686 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.9269 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.5615 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.843 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.888 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.2924 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.8397 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.338 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.1079 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.7545 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.0678 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.5137 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071652 1.205075 0.176958 2 6 0 -1.389376 -0.002326 -0.414469 3 6 0 -1.068041 -1.207262 0.179997 4 6 0 1.071582 -1.205208 0.177041 5 6 0 1.389602 0.002394 -0.413970 6 6 0 1.067876 1.207483 0.179867 7 1 0 -1.278846 2.121908 -0.342490 8 1 0 -1.565754 -0.004066 -1.476304 9 1 0 1.566711 0.003872 -1.475700 10 1 0 1.092522 1.279934 1.251385 11 1 0 1.273949 2.126221 -0.336658 12 1 0 -1.098917 1.280368 1.248211 13 1 0 -1.273026 -2.126135 -0.336721 14 1 0 -1.093921 -1.279555 1.251507 15 1 0 1.099726 -1.282026 1.248160 16 1 0 1.277613 -2.121458 -0.343930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381504 0.000000 3 C 2.412342 1.381491 0.000000 4 C 3.225355 2.802342 2.139626 0.000000 5 C 2.802393 2.778982 2.802869 1.381569 0.000000 6 C 2.139531 2.802671 3.223839 2.412695 1.381445 7 H 1.073936 2.128325 3.376508 4.106595 3.408528 8 H 2.106996 1.076385 2.106830 3.336440 3.140498 9 H 3.336934 3.140812 3.339176 2.106794 1.076402 10 H 2.417364 3.252550 3.464398 2.707504 2.119852 11 H 2.571800 3.410289 4.106575 3.376871 2.128378 12 H 1.074241 2.119947 2.707460 3.469374 3.254042 13 H 3.376592 2.128414 1.073938 2.570845 3.409720 14 H 2.707127 2.119926 1.074258 2.418555 3.253474 15 H 3.471027 3.255395 2.417804 1.074239 2.120481 16 H 4.105629 3.407128 2.571448 1.073953 2.127956 6 7 8 9 10 6 C 0.000000 7 H 2.572184 0.000000 8 H 3.338676 2.426440 0.000000 9 H 2.106755 3.723900 3.132475 0.000000 10 H 1.074247 2.978715 4.019375 3.047980 0.000000 11 H 1.073938 2.552805 3.728381 2.426415 1.808590 12 H 2.416953 1.808561 3.048062 4.019292 2.191442 13 H 4.106056 4.248050 2.426420 3.728043 4.440631 14 H 3.465132 3.760980 3.048024 4.020424 3.366232 15 H 2.709229 4.446857 4.020034 3.048118 2.561972 16 H 3.376419 4.953952 3.721607 2.425183 3.761483 11 12 13 14 15 11 H 0.000000 12 H 2.976201 0.000000 13 H 4.956774 3.761194 0.000000 14 H 4.441665 2.559930 1.808658 0.000000 15 H 3.762731 3.376373 2.975621 2.193651 0.000000 16 H 4.247687 4.444685 2.550653 2.979663 1.808602 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071652 1.205075 0.176958 2 6 0 -1.389376 -0.002326 -0.414469 3 6 0 -1.068041 -1.207262 0.179997 4 6 0 1.071582 -1.205208 0.177041 5 6 0 1.389602 0.002394 -0.413970 6 6 0 1.067876 1.207483 0.179867 7 1 0 -1.278846 2.121908 -0.342490 8 1 0 -1.565754 -0.004066 -1.476304 9 1 0 1.566711 0.003872 -1.475700 10 1 0 1.092522 1.279934 1.251385 11 1 0 1.273949 2.126221 -0.336658 12 1 0 -1.098917 1.280368 1.248211 13 1 0 -1.273026 -2.126135 -0.336721 14 1 0 -1.093921 -1.279555 1.251507 15 1 0 1.099726 -1.282026 1.248160 16 1 0 1.277613 -2.121458 -0.343930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352507 3.7597866 2.3809458 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8463119626 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19757655. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540463239 A.U. after 12 cycles Convg = 0.7684D-08 -V/T = 2.0087 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.55D-01 2.42D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 3.46D-02 6.97D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 1.17D-04 1.69D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.68D-07 8.33D-05. 21 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.12D-10 1.89D-06. Inverted reduced A of dimension 201 with in-core refinement. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.17907 -10.17905 -10.17903 -10.17903 -10.16594 Alpha occ. eigenvalues -- -10.16591 -0.80361 -0.75958 -0.69098 -0.63890 Alpha occ. eigenvalues -- -0.56785 -0.52635 -0.48259 -0.45113 -0.43953 Alpha occ. eigenvalues -- -0.39940 -0.38160 -0.37379 -0.35297 -0.34433 Alpha occ. eigenvalues -- -0.33463 -0.23467 -0.20687 Alpha virt. eigenvalues -- 0.00090 0.02231 0.09752 0.11800 0.13197 Alpha virt. eigenvalues -- 0.14518 0.14702 0.17900 0.18945 0.19800 Alpha virt. eigenvalues -- 0.20298 0.23937 0.24202 0.26935 0.33062 Alpha virt. eigenvalues -- 0.36952 0.41454 0.48172 0.50557 0.54227 Alpha virt. eigenvalues -- 0.55711 0.55984 0.57930 0.61241 0.62070 Alpha virt. eigenvalues -- 0.64040 0.64988 0.67847 0.72210 0.74159 Alpha virt. eigenvalues -- 0.78733 0.80568 0.84661 0.86284 0.88311 Alpha virt. eigenvalues -- 0.88539 0.89224 0.90473 0.91759 0.93642 Alpha virt. eigenvalues -- 0.95245 0.96986 0.99364 1.02540 1.13178 Alpha virt. eigenvalues -- 1.15349 1.22160 1.24583 1.29260 1.42455 Alpha virt. eigenvalues -- 1.52172 1.55526 1.56363 1.63419 1.66410 Alpha virt. eigenvalues -- 1.73493 1.77589 1.82353 1.86820 1.91886 Alpha virt. eigenvalues -- 1.97187 2.03270 2.05885 2.07540 2.10087 Alpha virt. eigenvalues -- 2.10221 2.17905 2.19784 2.27031 2.27212 Alpha virt. eigenvalues -- 2.32450 2.33685 2.38871 2.52100 2.53125 Alpha virt. eigenvalues -- 2.59525 2.61002 2.77422 2.82972 2.87264 Alpha virt. eigenvalues -- 2.92541 4.14235 4.27743 4.31856 4.40372 Alpha virt. eigenvalues -- 4.43175 4.54736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096715 0.575868 -0.041898 -0.025185 -0.029073 0.108838 2 C 0.575868 4.718174 0.575886 -0.029081 -0.050157 -0.029149 3 C -0.041898 0.575886 5.096513 0.108824 -0.029168 -0.025133 4 C -0.025185 -0.029081 0.108824 5.096805 0.575780 -0.041937 5 C -0.029073 -0.050157 -0.029168 0.575780 4.718238 0.576002 6 C 0.108838 -0.029149 -0.025133 -0.041937 0.576002 5.096406 7 H 0.366575 -0.025952 0.005720 0.000257 0.000402 -0.008857 8 H -0.056193 0.380619 -0.056208 0.000435 -0.001404 0.000436 9 H 0.000425 -0.001403 0.000445 -0.056196 0.380619 -0.056214 10 H -0.014727 -0.001687 0.001420 -0.009730 -0.035330 0.372697 11 H -0.008890 0.000411 0.000257 0.005722 -0.025937 0.366581 12 H 0.372695 -0.035269 -0.009762 0.001408 -0.001673 -0.014715 13 H 0.005721 -0.025949 0.366587 -0.008905 0.000410 0.000257 14 H -0.009756 -0.035300 0.372700 -0.014661 -0.001681 0.001414 15 H 0.001398 -0.001666 -0.014665 0.372703 -0.035218 -0.009739 16 H 0.000257 0.000403 -0.008861 0.366566 -0.025965 0.005722 7 8 9 10 11 12 1 C 0.366575 -0.056193 0.000425 -0.014727 -0.008890 0.372695 2 C -0.025952 0.380619 -0.001403 -0.001687 0.000411 -0.035269 3 C 0.005720 -0.056208 0.000445 0.001420 0.000257 -0.009762 4 C 0.000257 0.000435 -0.056196 -0.009730 0.005722 0.001408 5 C 0.000402 -0.001404 0.380619 -0.035330 -0.025937 -0.001673 6 C -0.008857 0.000436 -0.056214 0.372697 0.366581 -0.014715 7 H 0.567308 -0.007508 0.000078 0.001119 -0.002167 -0.042035 8 H -0.007508 0.619596 -0.000458 -0.000072 0.000076 0.006182 9 H 0.000078 -0.000458 0.619657 0.006188 -0.007509 -0.000072 10 H 0.001119 -0.000072 0.006188 0.575004 -0.042035 -0.005146 11 H -0.002167 0.000076 -0.007509 -0.042035 0.567282 0.001114 12 H -0.042035 0.006182 -0.000072 -0.005146 0.001114 0.574873 13 H -0.000240 -0.007506 0.000075 -0.000011 -0.000002 -0.000053 14 H -0.000053 0.006184 -0.000072 -0.000227 -0.000011 0.005341 15 H -0.000011 -0.000072 0.006178 0.005323 -0.000054 -0.000225 16 H -0.000002 0.000079 -0.007535 -0.000053 -0.000240 -0.000011 13 14 15 16 1 C 0.005721 -0.009756 0.001398 0.000257 2 C -0.025949 -0.035300 -0.001666 0.000403 3 C 0.366587 0.372700 -0.014665 -0.008861 4 C -0.008905 -0.014661 0.372703 0.366566 5 C 0.000410 -0.001681 -0.035218 -0.025965 6 C 0.000257 0.001414 -0.009739 0.005722 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007506 0.006184 -0.000072 0.000079 9 H 0.000075 -0.000072 0.006178 -0.007535 10 H -0.000011 -0.000227 0.005323 -0.000053 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000053 0.005341 -0.000225 -0.000011 13 H 0.567293 -0.042031 0.001109 -0.002173 14 H -0.042031 0.574881 -0.005129 0.001118 15 H 0.001109 -0.005129 0.574709 -0.042039 16 H -0.002173 0.001118 -0.042039 0.567387 Mulliken atomic charges: 1 1 C -0.342770 2 C -0.015747 3 C -0.342657 4 C -0.342804 5 C -0.015846 6 C -0.342611 7 H 0.145365 8 H 0.115813 9 H 0.115793 10 H 0.147268 11 H 0.145402 12 H 0.147347 13 H 0.145419 14 H 0.147283 15 H 0.147397 16 H 0.145347 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050057 2 C 0.100066 3 C -0.049956 4 C -0.050060 5 C 0.099947 6 C -0.049941 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.861447 2 C -0.425063 3 C -0.861137 4 C -0.861592 5 C -0.425207 6 C -0.861247 7 H 0.496208 8 H 0.399953 9 H 0.400043 10 H 0.377302 11 H 0.496470 12 H 0.377789 13 H 0.496207 14 H 0.377591 15 H 0.378429 16 H 0.495703 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012549 2 C -0.025110 3 C 0.012660 4 C 0.012539 5 C -0.025164 6 C 0.012525 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 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): = 585.4346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= -0.0003 Z= 0.0569 Tot= 0.0569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6506 YY= -35.5378 ZZ= -35.4720 XY= -0.0066 XZ= -0.0012 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7638 YY= 2.3490 ZZ= 2.4148 XY= -0.0066 XZ= -0.0012 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0012 YYY= 0.0043 ZZZ= 1.1636 XYY= -0.0027 XXY= 0.0055 XXZ= -2.1570 XZZ= -0.0002 YZZ= -0.0052 YYZ= -1.5950 XYZ= -0.0064 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.2330 YYYY= -311.9217 ZZZZ= -93.8111 XXXY= -0.0410 XXXZ= -0.0088 YYYX= 0.0162 YYYZ= 0.0014 ZZZX= 0.0006 ZZZY= -0.0023 XXYY= -115.8389 XXZZ= -75.5158 YYZZ= -68.7255 XXYZ= -0.0096 YYXZ= 0.0000 ZZXY= -0.0211 N-N= 2.288463119626D+02 E-N=-1.000112365730D+03 KE= 2.325251645214D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.715 -0.046 133.372 -0.001 -0.001 79.745 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002397733 0.002079750 -0.001194387 2 6 -0.009548279 -0.000020697 0.002356578 3 6 0.002443337 -0.002080750 -0.001253367 4 6 -0.002436947 -0.002087045 -0.001262900 5 6 0.009538007 -0.000014231 0.002331277 6 6 -0.002380049 0.002075591 -0.001174378 7 1 -0.002859671 0.008246535 -0.003819631 8 1 -0.001044323 -0.000003667 -0.010202994 9 1 0.001030427 0.000021120 -0.010199278 10 1 0.000764724 0.001040425 0.008948628 11 1 0.002835268 0.008256749 -0.003796346 12 1 -0.000778496 0.001056454 0.008938848 13 1 -0.002870558 -0.008256550 -0.003779058 14 1 -0.000726376 -0.001031989 0.008942967 15 1 0.000726558 -0.001029652 0.008941191 16 1 0.002908643 -0.008252042 -0.003777151 ------------------------------------------------------------------- Cartesian Forces: Max 0.010202994 RMS 0.004872135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012851007 RMS 0.004345362 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03705 0.00248 0.00748 0.00943 0.01300 Eigenvalues --- 0.01492 0.02540 0.02668 0.03228 0.03333 Eigenvalues --- 0.03975 0.04146 0.04425 0.05093 0.05420 Eigenvalues --- 0.05567 0.05582 0.05663 0.05900 0.06186 Eigenvalues --- 0.07169 0.07249 0.08427 0.11016 0.11042 Eigenvalues --- 0.12225 0.13666 0.18825 0.37749 0.38000 Eigenvalues --- 0.38203 0.38326 0.38582 0.38812 0.38870 Eigenvalues --- 0.38876 0.38883 0.39096 0.40938 0.46149 Eigenvalues --- 0.46422 0.54984 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D6 D21 1 0.56590 -0.56583 0.12160 -0.12115 -0.12089 D41 D33 D5 D38 D18 1 0.12084 0.11932 -0.11899 0.11881 -0.11873 RFO step: Lambda0=1.091426696D-09 Lambda=-4.89226639D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02878045 RMS(Int)= 0.00011406 Iteration 2 RMS(Cart)= 0.00010732 RMS(Int)= 0.00003538 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61066 0.01285 0.00000 0.02228 0.02228 2.63294 R2 4.04313 0.00651 0.00000 0.09054 0.09053 4.13366 R3 2.02945 0.00944 0.00000 0.02368 0.02368 2.05312 R4 2.03002 0.00901 0.00000 0.02285 0.02285 2.05288 R5 2.61064 0.01283 0.00000 0.02221 0.02221 2.63285 R6 2.03407 0.01024 0.00000 0.02639 0.02639 2.06046 R7 4.04331 0.00648 0.00000 0.09046 0.09046 4.13377 R8 2.02945 0.00943 0.00000 0.02366 0.02366 2.05311 R9 2.03005 0.00901 0.00000 0.02284 0.02284 2.05289 R10 2.61079 0.01283 0.00000 0.02216 0.02217 2.63295 R11 2.03002 0.00901 0.00000 0.02285 0.02285 2.05287 R12 2.02948 0.00943 0.00000 0.02365 0.02365 2.05313 R13 2.61055 0.01285 0.00000 0.02231 0.02230 2.63286 R14 2.03410 0.01023 0.00000 0.02637 0.02637 2.06047 R15 2.03003 0.00901 0.00000 0.02286 0.02286 2.05289 R16 2.02945 0.00943 0.00000 0.02366 0.02366 2.05311 A1 1.80447 0.00057 0.00000 0.00480 0.00473 1.80920 A2 2.08827 -0.00013 0.00000 -0.00026 -0.00035 2.08792 A3 2.07411 -0.00008 0.00000 0.00028 0.00029 2.07440 A4 1.76463 0.00091 0.00000 0.01426 0.01426 1.77890 A5 1.59474 -0.00047 0.00000 -0.00935 -0.00932 1.58542 A6 2.00161 -0.00033 0.00000 -0.00549 -0.00545 1.99615 A7 2.12301 0.00041 0.00000 0.00778 0.00775 2.13075 A8 2.05039 -0.00037 0.00000 -0.00535 -0.00535 2.04504 A9 2.05014 -0.00036 0.00000 -0.00512 -0.00512 2.04502 A10 1.80407 0.00059 0.00000 0.00502 0.00494 1.80902 A11 2.08843 -0.00012 0.00000 -0.00010 -0.00020 2.08823 A12 2.07407 -0.00010 0.00000 0.00009 0.00009 2.07416 A13 1.76301 0.00091 0.00000 0.01508 0.01508 1.77808 A14 1.59633 -0.00050 0.00000 -0.01028 -0.01025 1.58608 A15 2.00175 -0.00033 0.00000 -0.00554 -0.00550 1.99625 A16 1.80454 0.00057 0.00000 0.00472 0.00465 1.80919 A17 1.59555 -0.00050 0.00000 -0.01004 -0.01001 1.58554 A18 1.76368 0.00093 0.00000 0.01503 0.01503 1.77871 A19 2.07489 -0.00010 0.00000 -0.00024 -0.00024 2.07465 A20 2.08754 -0.00012 0.00000 0.00027 0.00016 2.08770 A21 2.00166 -0.00033 0.00000 -0.00552 -0.00548 1.99617 A22 2.12351 0.00041 0.00000 0.00751 0.00748 2.13099 A23 2.04995 -0.00037 0.00000 -0.00506 -0.00506 2.04489 A24 2.05006 -0.00036 0.00000 -0.00514 -0.00514 2.04493 A25 1.80424 0.00058 0.00000 0.00489 0.00482 1.80905 A26 1.59517 -0.00046 0.00000 -0.00933 -0.00930 1.58588 A27 1.76419 0.00089 0.00000 0.01419 0.01419 1.77838 A28 2.07403 -0.00009 0.00000 0.00020 0.00020 2.07424 A29 2.08844 -0.00013 0.00000 -0.00021 -0.00030 2.08814 A30 2.00165 -0.00033 0.00000 -0.00547 -0.00544 1.99620 D1 1.12961 -0.00145 0.00000 -0.01423 -0.01425 1.11536 D2 -1.63847 -0.00041 0.00000 -0.00492 -0.00492 -1.64339 D3 3.07223 0.00002 0.00000 0.00678 0.00676 3.07899 D4 0.30415 0.00106 0.00000 0.01610 0.01609 0.32024 D5 -0.60103 -0.00120 0.00000 -0.00608 -0.00608 -0.60711 D6 2.91408 -0.00016 0.00000 0.00324 0.00325 2.91733 D7 0.00271 -0.00001 0.00000 -0.00068 -0.00068 0.00203 D8 -2.09359 0.00013 0.00000 0.00100 0.00102 -2.09258 D9 2.17377 0.00046 0.00000 0.00704 0.00711 2.18088 D10 -2.16844 -0.00047 0.00000 -0.00834 -0.00842 -2.17685 D11 2.01844 -0.00034 0.00000 -0.00667 -0.00672 2.01172 D12 0.00262 0.00000 0.00000 -0.00063 -0.00063 0.00199 D13 2.09901 -0.00014 0.00000 -0.00229 -0.00231 2.09671 D14 0.00271 0.00000 0.00000 -0.00061 -0.00061 0.00210 D15 -2.01311 0.00033 0.00000 0.00543 0.00548 -2.00763 D16 -1.13255 0.00144 0.00000 0.01510 0.01511 -1.11744 D17 -3.07295 -0.00005 0.00000 -0.00716 -0.00714 -3.08008 D18 0.59972 0.00117 0.00000 0.00591 0.00590 0.60563 D19 1.63558 0.00040 0.00000 0.00574 0.00574 1.64132 D20 -0.30482 -0.00110 0.00000 -0.01652 -0.01651 -0.32133 D21 -2.91533 0.00013 0.00000 -0.00346 -0.00347 -2.91880 D22 0.00357 -0.00001 0.00000 -0.00117 -0.00117 0.00240 D23 2.10093 -0.00016 0.00000 -0.00354 -0.00356 2.09737 D24 -2.16640 -0.00050 0.00000 -0.00968 -0.00976 -2.17617 D25 2.17406 0.00047 0.00000 0.00707 0.00715 2.18121 D26 -2.01177 0.00033 0.00000 0.00470 0.00476 -2.00701 D27 0.00408 -0.00001 0.00000 -0.00144 -0.00144 0.00264 D28 -2.09309 0.00014 0.00000 0.00088 0.00090 -2.09219 D29 0.00427 -0.00001 0.00000 -0.00149 -0.00149 0.00278 D30 2.02013 -0.00035 0.00000 -0.00764 -0.00770 2.01243 D31 1.12868 -0.00143 0.00000 -0.01366 -0.01368 1.11500 D32 -1.63933 -0.00040 0.00000 -0.00436 -0.00437 -1.64370 D33 -0.60321 -0.00115 0.00000 -0.00447 -0.00447 -0.60768 D34 2.91196 -0.00012 0.00000 0.00483 0.00484 2.91680 D35 3.06982 0.00007 0.00000 0.00849 0.00847 3.07829 D36 0.30181 0.00111 0.00000 0.01779 0.01778 0.31959 D37 -1.13167 0.00144 0.00000 0.01455 0.01456 -1.11710 D38 0.59931 0.00120 0.00000 0.00645 0.00645 0.60576 D39 -3.07366 -0.00002 0.00000 -0.00646 -0.00644 -3.08010 D40 1.63632 0.00040 0.00000 0.00526 0.00526 1.64159 D41 -2.91588 0.00016 0.00000 -0.00284 -0.00285 -2.91873 D42 -0.30567 -0.00106 0.00000 -0.01575 -0.01574 -0.32141 Item Value Threshold Converged? Maximum Force 0.012851 0.000450 NO RMS Force 0.004345 0.000300 NO Maximum Displacement 0.080744 0.001800 NO RMS Displacement 0.028787 0.001200 NO Predicted change in Energy=-2.516165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095561 1.217791 0.175947 2 6 0 -1.422588 -0.002252 -0.412116 3 6 0 -1.091952 -1.220346 0.177846 4 6 0 1.095543 -1.217965 0.175837 5 6 0 1.422691 0.002256 -0.411801 6 6 0 1.091876 1.220337 0.178095 7 1 0 -1.320591 2.143378 -0.346603 8 1 0 -1.607484 -0.003386 -1.486672 9 1 0 1.607912 0.003517 -1.486307 10 1 0 1.107101 1.299284 1.261460 11 1 0 1.315224 2.147582 -0.342221 12 1 0 -1.112606 1.298970 1.259110 13 1 0 -1.315021 -2.147625 -0.342524 14 1 0 -1.107479 -1.299231 1.261213 15 1 0 1.112644 -1.299825 1.258945 16 1 0 1.320340 -2.143266 -0.347326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393294 0.000000 3 C 2.438140 1.393244 0.000000 4 C 3.276255 2.857382 2.187498 0.000000 5 C 2.857371 2.845283 2.857599 1.393299 0.000000 6 C 2.187440 2.857552 3.275064 2.438306 1.393247 7 H 1.086465 2.149051 3.412032 4.172442 3.480554 8 H 2.125474 1.090348 2.125415 3.397866 3.215174 9 H 3.397987 3.215253 3.399487 2.125385 1.090354 10 H 2.456970 3.300633 3.515479 2.741396 2.140487 11 H 2.635317 3.481707 4.172278 3.412264 2.149143 12 H 1.086335 2.140622 2.741626 3.519143 3.301689 13 H 3.412184 2.149195 1.086458 2.635106 3.481645 14 H 2.741048 2.140439 1.086345 2.457225 3.300698 15 H 3.519580 3.302051 2.456692 1.086332 2.140780 16 H 4.172181 3.480200 2.635668 1.086469 2.148929 6 7 8 9 10 6 C 0.000000 7 H 2.635775 0.000000 8 H 3.399337 2.447582 0.000000 9 H 2.125365 3.801849 3.215403 0.000000 10 H 1.086345 3.031839 4.076537 3.078969 0.000000 11 H 1.086460 2.635822 3.805082 2.447777 1.826120 12 H 2.456526 1.826088 3.079019 4.076363 2.219708 13 H 4.172214 4.291008 2.447933 3.805153 4.507840 14 H 3.515470 3.805528 3.078976 4.076686 3.414183 15 H 2.742241 4.511547 4.076551 3.079026 2.599116 16 H 3.412050 5.034862 3.801230 2.447173 3.805892 11 12 13 14 15 11 H 0.000000 12 H 3.029647 0.000000 13 H 5.036565 3.805946 0.000000 14 H 4.507883 2.598207 1.826148 0.000000 15 H 3.806492 3.421326 3.029360 2.220124 0.000000 16 H 4.290853 4.510971 2.635369 3.032177 1.826099 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095184 1.218169 0.176122 2 6 0 -1.422591 -0.001772 -0.411940 3 6 0 -1.092335 -1.219969 0.178022 4 6 0 1.095162 -1.218270 0.176013 5 6 0 1.422690 0.001849 -0.411626 6 6 0 1.092254 1.220033 0.178270 7 1 0 -1.319925 2.143825 -0.346427 8 1 0 -1.607487 -0.002848 -1.486497 9 1 0 1.607911 0.003053 -1.486132 10 1 0 1.107504 1.298976 1.261636 11 1 0 1.315891 2.147208 -0.342045 12 1 0 -1.112203 1.299353 1.259286 13 1 0 -1.315692 -2.147179 -0.342348 14 1 0 -1.107886 -1.298850 1.261388 15 1 0 1.112236 -1.300135 1.259121 16 1 0 1.319670 -2.143641 -0.347150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4485374 3.6079006 2.2985115 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6861395656 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758239. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543058289 A.U. after 12 cycles Convg = 0.2316D-08 -V/T = 2.0101 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 -0.000324959 0.000020636 -0.000238432 2 6 -0.000827803 0.000003424 0.000437771 3 6 -0.000322840 -0.000025374 -0.000251392 4 6 0.000323504 -0.000021160 -0.000253509 5 6 0.000826454 -0.000009809 0.000424828 6 6 0.000332792 0.000023037 -0.000231955 7 1 -0.000245968 0.000382989 -0.000110464 8 1 0.000021362 0.000000172 -0.000523679 9 1 -0.000028441 0.000003470 -0.000524127 10 1 0.000026535 0.000065818 0.000400033 11 1 0.000243100 0.000378894 -0.000117594 12 1 -0.000024798 0.000057081 0.000399871 13 1 -0.000251321 -0.000376989 -0.000116403 14 1 -0.000019313 -0.000069243 0.000399455 15 1 0.000012812 -0.000046511 0.000401614 16 1 0.000258884 -0.000386434 -0.000096020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000827803 RMS 0.000305968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000998094 RMS 0.000249329 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03704 0.00248 0.00748 0.00935 0.01300 Eigenvalues --- 0.01493 0.02540 0.02668 0.03231 0.03333 Eigenvalues --- 0.03975 0.04146 0.04425 0.05093 0.05420 Eigenvalues --- 0.05563 0.05567 0.05663 0.05895 0.06186 Eigenvalues --- 0.07071 0.07249 0.08249 0.11016 0.11041 Eigenvalues --- 0.12225 0.13665 0.18783 0.37749 0.37868 Eigenvalues --- 0.38203 0.38326 0.38582 0.38812 0.38823 Eigenvalues --- 0.38876 0.38883 0.38893 0.40938 0.46145 Eigenvalues --- 0.46420 0.54703 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D6 D21 1 0.56705 -0.56689 0.12166 -0.12123 -0.12096 D41 D33 D5 D38 D18 1 0.12090 0.11942 -0.11912 0.11892 -0.11885 RFO step: Lambda0=1.096231161D-10 Lambda=-5.84034090D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00544075 RMS(Int)= 0.00000912 Iteration 2 RMS(Cart)= 0.00000924 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63294 0.00052 0.00000 0.00011 0.00011 2.63305 R2 4.13366 0.00100 0.00000 0.02929 0.02929 4.16295 R3 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R4 2.05288 0.00040 0.00000 0.00103 0.00103 2.05391 R5 2.63285 0.00052 0.00000 0.00018 0.00018 2.63303 R6 2.06046 0.00051 0.00000 0.00151 0.00151 2.06197 R7 4.13377 0.00100 0.00000 0.02919 0.02919 4.16296 R8 2.05311 0.00043 0.00000 0.00107 0.00107 2.05418 R9 2.05289 0.00040 0.00000 0.00101 0.00101 2.05391 R10 2.63295 0.00052 0.00000 0.00010 0.00010 2.63305 R11 2.05287 0.00040 0.00000 0.00104 0.00104 2.05391 R12 2.05313 0.00043 0.00000 0.00105 0.00105 2.05418 R13 2.63286 0.00052 0.00000 0.00018 0.00018 2.63303 R14 2.06047 0.00051 0.00000 0.00150 0.00150 2.06197 R15 2.05289 0.00040 0.00000 0.00101 0.00101 2.05391 R16 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 A1 1.80920 0.00009 0.00000 -0.00231 -0.00230 1.80689 A2 2.08792 -0.00003 0.00000 0.00144 0.00143 2.08935 A3 2.07440 -0.00001 0.00000 0.00124 0.00122 2.07563 A4 1.77890 0.00013 0.00000 0.00050 0.00050 1.77940 A5 1.58542 -0.00010 0.00000 -0.00470 -0.00471 1.58072 A6 1.99615 -0.00003 0.00000 0.00065 0.00064 1.99680 A7 2.13075 0.00001 0.00000 0.00286 0.00286 2.13361 A8 2.04504 -0.00002 0.00000 -0.00053 -0.00054 2.04450 A9 2.04502 -0.00002 0.00000 -0.00051 -0.00051 2.04450 A10 1.80902 0.00009 0.00000 -0.00214 -0.00214 1.80688 A11 2.08823 -0.00003 0.00000 0.00115 0.00115 2.08938 A12 2.07416 -0.00001 0.00000 0.00145 0.00144 2.07560 A13 1.77808 0.00014 0.00000 0.00117 0.00117 1.77925 A14 1.58608 -0.00010 0.00000 -0.00528 -0.00528 1.58081 A15 1.99625 -0.00003 0.00000 0.00057 0.00057 1.99682 A16 1.80919 0.00009 0.00000 -0.00230 -0.00230 1.80689 A17 1.58554 -0.00010 0.00000 -0.00481 -0.00481 1.58073 A18 1.77871 0.00014 0.00000 0.00066 0.00066 1.77938 A19 2.07465 -0.00001 0.00000 0.00100 0.00098 2.07563 A20 2.08770 -0.00003 0.00000 0.00164 0.00164 2.08934 A21 1.99617 -0.00003 0.00000 0.00063 0.00063 1.99680 A22 2.13099 0.00000 0.00000 0.00264 0.00264 2.13362 A23 2.04489 -0.00002 0.00000 -0.00039 -0.00039 2.04449 A24 2.04493 -0.00002 0.00000 -0.00043 -0.00044 2.04449 A25 1.80905 0.00009 0.00000 -0.00217 -0.00217 1.80688 A26 1.58588 -0.00010 0.00000 -0.00509 -0.00509 1.58079 A27 1.77838 0.00013 0.00000 0.00090 0.00090 1.77928 A28 2.07424 -0.00001 0.00000 0.00139 0.00137 2.07561 A29 2.08814 -0.00003 0.00000 0.00124 0.00123 2.08938 A30 1.99620 -0.00003 0.00000 0.00062 0.00061 1.99682 D1 1.11536 -0.00019 0.00000 0.00390 0.00390 1.11926 D2 -1.64339 -0.00006 0.00000 -0.00130 -0.00130 -1.64469 D3 3.07899 0.00002 0.00000 0.00359 0.00359 3.08258 D4 0.32024 0.00015 0.00000 -0.00161 -0.00161 0.31863 D5 -0.60711 -0.00012 0.00000 0.01046 0.01046 -0.59665 D6 2.91733 0.00001 0.00000 0.00526 0.00526 2.92259 D7 0.00203 0.00000 0.00000 -0.00173 -0.00173 0.00030 D8 -2.09258 0.00002 0.00000 -0.00136 -0.00136 -2.09394 D9 2.18088 0.00006 0.00000 -0.00087 -0.00088 2.18000 D10 -2.17685 -0.00006 0.00000 -0.00257 -0.00256 -2.17942 D11 2.01172 -0.00004 0.00000 -0.00220 -0.00220 2.00952 D12 0.00199 0.00000 0.00000 -0.00171 -0.00171 0.00028 D13 2.09671 -0.00003 0.00000 -0.00216 -0.00216 2.09455 D14 0.00210 0.00000 0.00000 -0.00179 -0.00179 0.00030 D15 -2.00763 0.00003 0.00000 -0.00131 -0.00131 -2.00894 D16 -1.11744 0.00019 0.00000 -0.00212 -0.00212 -1.11956 D17 -3.08008 -0.00003 0.00000 -0.00262 -0.00262 -3.08271 D18 0.60563 0.00012 0.00000 -0.00918 -0.00918 0.59644 D19 1.64132 0.00006 0.00000 0.00308 0.00308 1.64439 D20 -0.32133 -0.00015 0.00000 0.00257 0.00257 -0.31876 D21 -2.91880 -0.00001 0.00000 -0.00399 -0.00399 -2.92279 D22 0.00240 -0.00001 0.00000 -0.00207 -0.00207 0.00033 D23 2.09737 -0.00004 0.00000 -0.00279 -0.00278 2.09459 D24 -2.17617 -0.00007 0.00000 -0.00321 -0.00321 -2.17938 D25 2.18121 0.00006 0.00000 -0.00118 -0.00118 2.18002 D26 -2.00701 0.00003 0.00000 -0.00190 -0.00189 -2.00891 D27 0.00264 -0.00001 0.00000 -0.00232 -0.00232 0.00032 D28 -2.09219 0.00002 0.00000 -0.00172 -0.00173 -2.09392 D29 0.00278 -0.00001 0.00000 -0.00244 -0.00244 0.00034 D30 2.01243 -0.00004 0.00000 -0.00286 -0.00287 2.00956 D31 1.11500 -0.00018 0.00000 0.00423 0.00423 1.11923 D32 -1.64370 -0.00006 0.00000 -0.00100 -0.00100 -1.64470 D33 -0.60768 -0.00011 0.00000 0.01099 0.01099 -0.59669 D34 2.91680 0.00002 0.00000 0.00576 0.00576 2.92256 D35 3.07829 0.00003 0.00000 0.00423 0.00423 3.08252 D36 0.31959 0.00016 0.00000 -0.00100 -0.00100 0.31859 D37 -1.11710 0.00019 0.00000 -0.00243 -0.00243 -1.11953 D38 0.60576 0.00012 0.00000 -0.00931 -0.00932 0.59644 D39 -3.08010 -0.00002 0.00000 -0.00262 -0.00262 -3.08272 D40 1.64159 0.00006 0.00000 0.00281 0.00281 1.64440 D41 -2.91873 0.00000 0.00000 -0.00407 -0.00407 -2.92281 D42 -0.32141 -0.00015 0.00000 0.00262 0.00262 -0.31879 Item Value Threshold Converged? Maximum Force 0.000998 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.017271 0.001800 NO RMS Displacement 0.005443 0.001200 NO Predicted change in Energy=-2.927703D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103191 1.218548 0.176666 2 6 0 -1.427349 -0.002028 -0.412015 3 6 0 -1.099756 -1.221649 0.176717 4 6 0 1.103186 -1.218678 0.176525 5 6 0 1.427405 0.002022 -0.411864 6 6 0 1.099744 1.221530 0.177068 7 1 0 -1.329465 2.145131 -0.344740 8 1 0 -1.613283 -0.002314 -1.487202 9 1 0 1.613449 0.002527 -1.487033 10 1 0 1.110294 1.301524 1.260950 11 1 0 1.323575 2.148891 -0.344009 12 1 0 -1.114278 1.298841 1.260520 13 1 0 -1.323510 -2.148912 -0.344567 14 1 0 -1.110436 -1.301848 1.260583 15 1 0 1.114184 -1.299219 1.260361 16 1 0 1.329480 -2.145146 -0.345078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393352 0.000000 3 C 2.440199 1.393340 0.000000 4 C 3.287578 2.868836 2.202944 0.000000 5 C 2.868836 2.854756 2.868857 1.393351 0.000000 6 C 2.202937 2.868852 3.287388 2.440210 1.393342 7 H 1.087024 2.150442 3.414658 4.183864 3.492529 8 H 2.125831 1.091145 2.125820 3.409799 3.225237 9 H 3.409800 3.225234 3.410007 2.125825 1.091146 10 H 2.466187 3.307219 3.525094 2.743620 2.141862 11 H 2.650629 3.492657 4.183805 3.414681 2.150449 12 H 1.086881 2.141880 2.743667 3.525634 3.307380 13 H 3.414675 2.150451 1.087023 2.650608 3.492646 14 H 2.743596 2.141856 1.086882 2.466215 3.307233 15 H 3.525662 3.307406 2.466137 1.086880 2.141885 16 H 4.183843 3.492498 2.650718 1.087024 2.150438 6 7 8 9 10 6 C 0.000000 7 H 2.650732 0.000000 8 H 3.410001 2.448937 0.000000 9 H 2.125816 3.815276 3.226736 0.000000 10 H 1.086882 3.040122 4.082917 3.080904 0.000000 11 H 1.087023 2.653043 3.815718 2.448960 1.827406 12 H 2.466118 1.827395 3.080908 4.082888 2.224574 13 H 4.183795 4.294047 2.448972 3.815710 4.517366 14 H 3.525100 3.808766 3.080903 4.082932 3.421869 15 H 2.743703 4.517888 4.082908 3.080905 2.600746 16 H 3.414663 5.047422 3.815237 2.448918 3.808794 11 12 13 14 15 11 H 0.000000 12 H 3.039774 0.000000 13 H 5.047590 3.808816 0.000000 14 H 4.517379 2.600691 1.827409 0.000000 15 H 3.808845 3.422858 3.039757 2.224621 0.000000 16 H 4.294041 4.517848 2.652993 3.040146 1.827397 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101725 1.219923 0.176919 2 6 0 -1.427355 -0.000260 -0.411762 3 6 0 -1.101235 -1.220275 0.176970 4 6 0 1.101709 -1.219964 0.176778 5 6 0 1.427401 0.000344 -0.411611 6 6 0 1.101213 1.220246 0.177321 7 1 0 -1.326880 2.146779 -0.344487 8 1 0 -1.613290 -0.000322 -1.486949 9 1 0 1.613446 0.000624 -1.486780 10 1 0 1.111860 1.300228 1.261203 11 1 0 1.326163 2.147336 -0.343756 12 1 0 -1.112714 1.300230 1.260773 13 1 0 -1.326109 -2.147268 -0.344314 14 1 0 -1.112012 -1.300461 1.260836 15 1 0 1.112609 -1.300518 1.260614 16 1 0 1.326884 -2.146705 -0.344825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423639 3.5748790 2.2835188 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2330512697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758239. SCF Done: E(RB3LYP) = -234.543091916 A.U. after 9 cycles Convg = 0.1296D-08 -V/T = 2.0102 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 -0.000090752 -0.000011033 -0.000011355 2 6 -0.000131719 0.000004187 0.000016245 3 6 -0.000089011 0.000005144 -0.000014986 4 6 0.000090558 0.000011357 -0.000011686 5 6 0.000130701 -0.000003701 0.000014310 6 6 0.000089883 -0.000005875 -0.000013446 7 1 -0.000026132 -0.000020047 0.000012619 8 1 0.000007241 -0.000000081 0.000010576 9 1 -0.000007208 0.000000096 0.000010880 10 1 0.000014239 -0.000001716 -0.000013245 11 1 0.000027239 -0.000020375 0.000012715 12 1 -0.000013425 -0.000003086 -0.000013178 13 1 -0.000028373 0.000020513 0.000013031 14 1 -0.000012975 0.000001301 -0.000013294 15 1 0.000012221 0.000003101 -0.000012714 16 1 0.000027513 0.000020214 0.000013527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131719 RMS 0.000039636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000192645 RMS 0.000033879 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03704 0.00253 0.00748 0.00877 0.01300 Eigenvalues --- 0.01496 0.02540 0.02668 0.03222 0.03333 Eigenvalues --- 0.03975 0.04146 0.04425 0.05093 0.05420 Eigenvalues --- 0.05503 0.05567 0.05663 0.05893 0.06186 Eigenvalues --- 0.06860 0.07249 0.08023 0.11016 0.11041 Eigenvalues --- 0.12225 0.13665 0.18696 0.37749 0.37874 Eigenvalues --- 0.38203 0.38326 0.38582 0.38812 0.38829 Eigenvalues --- 0.38876 0.38883 0.38895 0.40938 0.46143 Eigenvalues --- 0.46419 0.54706 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D6 D21 1 0.56709 -0.56684 0.12187 -0.12144 -0.12118 D41 D33 D5 D38 D18 1 0.12110 0.11969 -0.11936 0.11913 -0.11911 RFO step: Lambda0=1.602638161D-12 Lambda=-2.22306917D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125770 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63305 -0.00002 0.00000 -0.00023 -0.00023 2.63283 R2 4.16295 0.00019 0.00000 0.00698 0.00698 4.16993 R3 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R4 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R5 2.63303 -0.00002 0.00000 -0.00020 -0.00020 2.63283 R6 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16296 0.00019 0.00000 0.00697 0.00697 4.16993 R8 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R9 2.05391 -0.00001 0.00000 -0.00006 -0.00006 2.05385 R10 2.63305 -0.00002 0.00000 -0.00023 -0.00023 2.63283 R11 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R12 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R13 2.63303 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R14 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R15 2.05391 -0.00001 0.00000 -0.00006 -0.00006 2.05385 R16 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 A1 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A2 2.08935 -0.00002 0.00000 0.00024 0.00024 2.08959 A3 2.07563 -0.00001 0.00000 0.00025 0.00025 2.07588 A4 1.77940 0.00002 0.00000 0.00003 0.00003 1.77943 A5 1.58072 -0.00001 0.00000 -0.00105 -0.00105 1.57967 A6 1.99680 0.00000 0.00000 0.00031 0.00031 1.99711 A7 2.13361 -0.00005 0.00000 0.00041 0.00041 2.13402 A8 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A9 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A10 1.80688 0.00003 0.00000 -0.00054 -0.00054 1.80634 A11 2.08938 -0.00001 0.00000 0.00020 0.00020 2.08958 A12 2.07560 -0.00001 0.00000 0.00028 0.00028 2.07588 A13 1.77925 0.00002 0.00000 0.00018 0.00018 1.77943 A14 1.58081 -0.00001 0.00000 -0.00115 -0.00115 1.57966 A15 1.99682 0.00000 0.00000 0.00029 0.00029 1.99711 A16 1.80689 0.00003 0.00000 -0.00056 -0.00055 1.80634 A17 1.58073 -0.00001 0.00000 -0.00106 -0.00106 1.57967 A18 1.77938 0.00002 0.00000 0.00005 0.00005 1.77943 A19 2.07563 0.00000 0.00000 0.00024 0.00024 2.07588 A20 2.08934 -0.00002 0.00000 0.00025 0.00025 2.08959 A21 1.99680 0.00000 0.00000 0.00031 0.00031 1.99711 A22 2.13362 -0.00005 0.00000 0.00039 0.00039 2.13402 A23 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A24 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A25 1.80688 0.00003 0.00000 -0.00055 -0.00055 1.80634 A26 1.58079 -0.00001 0.00000 -0.00112 -0.00112 1.57966 A27 1.77928 0.00002 0.00000 0.00015 0.00015 1.77943 A28 2.07561 -0.00001 0.00000 0.00027 0.00027 2.07588 A29 2.08938 -0.00001 0.00000 0.00021 0.00021 2.08958 A30 1.99682 0.00000 0.00000 0.00029 0.00029 1.99711 D1 1.11926 -0.00003 0.00000 0.00109 0.00109 1.12034 D2 -1.64469 -0.00001 0.00000 -0.00063 -0.00063 -1.64532 D3 3.08258 0.00001 0.00000 0.00084 0.00084 3.08342 D4 0.31863 0.00003 0.00000 -0.00087 -0.00087 0.31776 D5 -0.59665 -0.00003 0.00000 0.00258 0.00258 -0.59407 D6 2.92259 -0.00001 0.00000 0.00087 0.00087 2.92345 D7 0.00030 0.00000 0.00000 -0.00033 -0.00033 -0.00002 D8 -2.09394 0.00000 0.00000 -0.00021 -0.00021 -2.09415 D9 2.18000 0.00000 0.00000 -0.00026 -0.00026 2.17974 D10 -2.17942 0.00000 0.00000 -0.00037 -0.00037 -2.17979 D11 2.00952 0.00000 0.00000 -0.00025 -0.00025 2.00927 D12 0.00028 0.00000 0.00000 -0.00030 -0.00030 -0.00002 D13 2.09455 -0.00001 0.00000 -0.00044 -0.00044 2.09411 D14 0.00030 0.00000 0.00000 -0.00033 -0.00033 -0.00002 D15 -2.00894 0.00000 0.00000 -0.00038 -0.00038 -2.00932 D16 -1.11956 0.00003 0.00000 -0.00076 -0.00076 -1.12032 D17 -3.08271 -0.00001 0.00000 -0.00070 -0.00070 -3.08341 D18 0.59644 0.00003 0.00000 -0.00235 -0.00235 0.59409 D19 1.64439 0.00001 0.00000 0.00095 0.00095 1.64534 D20 -0.31876 -0.00003 0.00000 0.00101 0.00101 -0.31775 D21 -2.92279 0.00001 0.00000 -0.00064 -0.00064 -2.92344 D22 0.00033 0.00000 0.00000 -0.00036 -0.00036 -0.00003 D23 2.09459 -0.00001 0.00000 -0.00049 -0.00049 2.09410 D24 -2.17938 0.00000 0.00000 -0.00042 -0.00042 -2.17979 D25 2.18002 0.00000 0.00000 -0.00028 -0.00028 2.17974 D26 -2.00891 0.00000 0.00000 -0.00041 -0.00041 -2.00932 D27 0.00032 0.00000 0.00000 -0.00034 -0.00034 -0.00003 D28 -2.09392 0.00000 0.00000 -0.00024 -0.00024 -2.09416 D29 0.00034 0.00000 0.00000 -0.00037 -0.00037 -0.00003 D30 2.00956 0.00000 0.00000 -0.00030 -0.00030 2.00926 D31 1.11923 -0.00003 0.00000 0.00112 0.00112 1.12035 D32 -1.64470 -0.00001 0.00000 -0.00061 -0.00061 -1.64532 D33 -0.59669 -0.00003 0.00000 0.00263 0.00263 -0.59407 D34 2.92256 -0.00001 0.00000 0.00090 0.00090 2.92346 D35 3.08252 0.00001 0.00000 0.00091 0.00091 3.08343 D36 0.31859 0.00003 0.00000 -0.00082 -0.00082 0.31777 D37 -1.11953 0.00003 0.00000 -0.00079 -0.00079 -1.12032 D38 0.59644 0.00003 0.00000 -0.00236 -0.00236 0.59409 D39 -3.08272 -0.00001 0.00000 -0.00069 -0.00069 -3.08341 D40 1.64440 0.00001 0.00000 0.00094 0.00094 1.64534 D41 -2.92281 0.00001 0.00000 -0.00063 -0.00063 -2.92344 D42 -0.31879 -0.00003 0.00000 0.00104 0.00104 -0.31775 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003776 0.001800 NO RMS Displacement 0.001258 0.001200 NO Predicted change in Energy=-1.111533D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.105020 1.218531 0.176806 2 6 0 -1.428429 -0.001994 -0.412112 3 6 0 -1.101618 -1.221744 0.176533 4 6 0 1.105013 -1.218657 0.176663 5 6 0 1.428477 0.001988 -0.411974 6 6 0 1.101611 1.221616 0.176892 7 1 0 -1.331432 2.145199 -0.344317 8 1 0 -1.614860 -0.002133 -1.487204 9 1 0 1.615012 0.002350 -1.487049 10 1 0 1.111094 1.301610 1.260754 11 1 0 1.325474 2.148901 -0.344234 12 1 0 -1.114816 1.298473 1.260670 13 1 0 -1.325432 -2.148920 -0.344808 14 1 0 -1.111207 -1.301964 1.260377 15 1 0 1.114703 -1.298819 1.260511 16 1 0 1.331478 -2.145219 -0.344626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440277 1.393233 0.000000 4 C 3.290005 2.871455 2.206633 0.000000 5 C 2.871454 2.856909 2.871453 1.393232 0.000000 6 C 2.206633 2.871454 3.290019 2.440275 1.393233 7 H 1.086989 2.150451 3.414733 4.186073 3.495001 8 H 2.125767 1.091137 2.125767 3.412637 3.227699 9 H 3.412636 3.227699 3.412621 2.125768 1.091137 10 H 2.468402 3.308631 3.526889 2.743545 2.141908 11 H 2.654124 3.494987 4.186074 3.414730 2.150450 12 H 1.086852 2.141906 2.743541 3.526848 3.308618 13 H 3.414731 2.150449 1.086989 2.654126 3.494987 14 H 2.743549 2.141908 1.086852 2.468402 3.308632 15 H 3.526846 3.308616 2.468406 1.086852 2.141906 16 H 4.186075 3.495004 2.654123 1.086989 2.150452 6 7 8 9 10 6 C 0.000000 7 H 2.654122 0.000000 8 H 3.412623 2.448991 0.000000 9 H 2.125768 3.818268 3.229875 0.000000 10 H 1.086852 3.042011 4.084342 3.080979 0.000000 11 H 1.086989 2.656908 3.818232 2.448988 1.827525 12 H 2.468406 1.827526 3.080979 4.084342 2.225912 13 H 4.186075 4.294123 2.448986 3.818230 4.518921 14 H 3.526891 3.808737 3.080979 4.084342 3.423043 15 H 2.743537 4.518884 4.084342 3.080979 2.600431 16 H 3.414732 5.049631 3.818273 2.448994 3.808733 11 12 13 14 15 11 H 0.000000 12 H 3.042032 0.000000 13 H 5.049611 3.808732 0.000000 14 H 4.518923 2.600440 1.827525 0.000000 15 H 3.808727 3.422964 3.042036 2.225913 0.000000 16 H 4.294124 4.518887 2.656912 3.042010 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103309 1.220130 0.177090 2 6 0 -1.428435 0.000062 -0.411827 3 6 0 -1.103341 -1.220146 0.176817 4 6 0 1.103292 -1.220166 0.176947 5 6 0 1.428474 0.000022 -0.411690 6 6 0 1.103325 1.220109 0.177176 7 1 0 -1.328416 2.147116 -0.344033 8 1 0 -1.614866 0.000185 -1.486920 9 1 0 1.615009 0.000121 -1.486764 10 1 0 1.112921 1.300090 1.261039 11 1 0 1.328493 2.147078 -0.343950 12 1 0 -1.112992 1.300086 1.260954 13 1 0 -1.328460 -2.147007 -0.344524 14 1 0 -1.113043 -1.300353 1.260662 15 1 0 1.112869 -1.300342 1.260795 16 1 0 1.328452 -2.147046 -0.344341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421869 3.5671262 2.2803299 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1459327033 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758239. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 7 cycles Convg = 0.7614D-08 -V/T = 2.0102 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 -0.000004405 0.000000819 0.000002238 2 6 -0.000007732 0.000000200 -0.000007797 3 6 -0.000004008 -0.000001222 0.000002320 4 6 0.000004347 -0.000001066 0.000002359 5 6 0.000007860 -0.000000190 -0.000007556 6 6 0.000003923 0.000001380 0.000002111 7 1 0.000000197 -0.000006065 0.000002891 8 1 0.000001560 0.000000035 0.000008551 9 1 -0.000001542 -0.000000044 0.000008532 10 1 0.000001499 -0.000000622 -0.000005600 11 1 0.000000021 -0.000006020 0.000003035 12 1 -0.000001553 -0.000000529 -0.000005606 13 1 -0.000000021 0.000006088 0.000003050 14 1 -0.000001447 0.000000663 -0.000005600 15 1 0.000001601 0.000000455 -0.000005683 16 1 -0.000000298 0.000006118 0.000002754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008551 RMS 0.000004095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008732 RMS 0.000003019 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03704 0.00256 0.00748 0.00882 0.01300 Eigenvalues --- 0.01496 0.02540 0.02668 0.03222 0.03333 Eigenvalues --- 0.03975 0.04146 0.04425 0.05093 0.05420 Eigenvalues --- 0.05507 0.05567 0.05663 0.05893 0.06186 Eigenvalues --- 0.06886 0.07249 0.08041 0.11016 0.11041 Eigenvalues --- 0.12225 0.13665 0.18701 0.37749 0.37864 Eigenvalues --- 0.38203 0.38326 0.38582 0.38812 0.38814 Eigenvalues --- 0.38876 0.38883 0.38888 0.40938 0.46142 Eigenvalues --- 0.46419 0.54686 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D6 D21 1 -0.56705 0.56685 -0.12191 0.12148 0.12123 D41 D33 D5 D38 D18 1 -0.12114 -0.11974 0.11941 -0.11918 0.11916 RFO step: Lambda0=1.809316585D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16993 0.00001 0.00000 0.00029 0.00029 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R7 4.16993 0.00001 0.00000 0.00029 0.00029 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13402 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77943 A14 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13402 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77943 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 D1 1.12034 0.00000 0.00000 0.00004 0.00004 1.12038 D2 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D3 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D4 0.31776 0.00000 0.00000 -0.00005 -0.00005 0.31772 D5 -0.59407 0.00000 0.00000 0.00009 0.00009 -0.59398 D6 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D8 -2.09415 0.00000 0.00000 0.00002 0.00002 -2.09413 D9 2.17974 0.00000 0.00000 0.00001 0.00001 2.17975 D10 -2.17979 0.00000 0.00000 0.00002 0.00002 -2.17977 D11 2.00927 0.00000 0.00000 0.00002 0.00002 2.00929 D12 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D13 2.09411 0.00000 0.00000 0.00001 0.00001 2.09412 D14 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D15 -2.00932 0.00000 0.00000 0.00001 0.00001 -2.00931 D16 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D17 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D18 0.59409 0.00000 0.00000 -0.00010 -0.00010 0.59399 D19 1.64534 0.00000 0.00000 0.00002 0.00002 1.64536 D20 -0.31775 0.00000 0.00000 0.00003 0.00003 -0.31771 D21 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D22 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D23 2.09410 0.00000 0.00000 0.00002 0.00002 2.09412 D24 -2.17979 0.00000 0.00000 0.00002 0.00002 -2.17977 D25 2.17974 0.00000 0.00000 0.00001 0.00001 2.17975 D26 -2.00932 0.00000 0.00000 0.00001 0.00001 -2.00931 D27 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D28 -2.09416 0.00000 0.00000 0.00002 0.00002 -2.09413 D29 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D30 2.00926 0.00000 0.00000 0.00003 0.00003 2.00929 D31 1.12035 0.00000 0.00000 0.00004 0.00004 1.12038 D32 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D33 -0.59407 0.00000 0.00000 0.00009 0.00009 -0.59398 D34 2.92346 0.00000 0.00000 0.00002 0.00002 2.92347 D35 3.08343 0.00000 0.00000 0.00002 0.00002 3.08345 D36 0.31777 0.00000 0.00000 -0.00005 -0.00005 0.31772 D37 -1.12032 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D38 0.59409 0.00000 0.00000 -0.00010 -0.00010 0.59399 D39 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08344 D40 1.64534 0.00000 0.00000 0.00002 0.00002 1.64536 D41 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D42 -0.31775 0.00000 0.00000 0.00003 0.00003 -0.31771 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000149 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-2.714563D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4955 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7245 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9391 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9536 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5083 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2703 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1458 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1458 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4956 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7243 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9393 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9538 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5081 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4955 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5083 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9537 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9391 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7246 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2701 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4955 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5081 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9537 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9393 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7244 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1909 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2698 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6672 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2065 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0378 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5016 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0012 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9861 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.89 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8925 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1227 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0013 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9835 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0013 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1253 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1896 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6662 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0389 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.271 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2055 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5005 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0015 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9832 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8928 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8898 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1256 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0016 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9863 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0017 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1223 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1911 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2696 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0375 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5017 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6675 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2068 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1899 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0386 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6662 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2709 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5006 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.105020 1.218531 0.176806 2 6 0 -1.428429 -0.001994 -0.412112 3 6 0 -1.101618 -1.221744 0.176533 4 6 0 1.105013 -1.218657 0.176663 5 6 0 1.428477 0.001988 -0.411974 6 6 0 1.101611 1.221616 0.176892 7 1 0 -1.331432 2.145199 -0.344317 8 1 0 -1.614860 -0.002133 -1.487204 9 1 0 1.615012 0.002350 -1.487049 10 1 0 1.111094 1.301610 1.260754 11 1 0 1.325474 2.148901 -0.344234 12 1 0 -1.114816 1.298473 1.260670 13 1 0 -1.325432 -2.148920 -0.344808 14 1 0 -1.111207 -1.301964 1.260377 15 1 0 1.114703 -1.298819 1.260511 16 1 0 1.331478 -2.145219 -0.344626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440277 1.393233 0.000000 4 C 3.290005 2.871455 2.206633 0.000000 5 C 2.871454 2.856909 2.871453 1.393232 0.000000 6 C 2.206633 2.871454 3.290019 2.440275 1.393233 7 H 1.086989 2.150451 3.414733 4.186073 3.495001 8 H 2.125767 1.091137 2.125767 3.412637 3.227699 9 H 3.412636 3.227699 3.412621 2.125768 1.091137 10 H 2.468402 3.308631 3.526889 2.743545 2.141908 11 H 2.654124 3.494987 4.186074 3.414730 2.150450 12 H 1.086852 2.141906 2.743541 3.526848 3.308618 13 H 3.414731 2.150449 1.086989 2.654126 3.494987 14 H 2.743549 2.141908 1.086852 2.468402 3.308632 15 H 3.526846 3.308616 2.468406 1.086852 2.141906 16 H 4.186075 3.495004 2.654123 1.086989 2.150452 6 7 8 9 10 6 C 0.000000 7 H 2.654122 0.000000 8 H 3.412623 2.448991 0.000000 9 H 2.125768 3.818268 3.229875 0.000000 10 H 1.086852 3.042011 4.084342 3.080979 0.000000 11 H 1.086989 2.656908 3.818232 2.448988 1.827525 12 H 2.468406 1.827526 3.080979 4.084342 2.225912 13 H 4.186075 4.294123 2.448986 3.818230 4.518921 14 H 3.526891 3.808737 3.080979 4.084342 3.423043 15 H 2.743537 4.518884 4.084342 3.080979 2.600431 16 H 3.414732 5.049631 3.818273 2.448994 3.808733 11 12 13 14 15 11 H 0.000000 12 H 3.042032 0.000000 13 H 5.049611 3.808732 0.000000 14 H 4.518923 2.600440 1.827525 0.000000 15 H 3.808727 3.422964 3.042036 2.225913 0.000000 16 H 4.294124 4.518887 2.656912 3.042010 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103309 1.220130 0.177090 2 6 0 -1.428435 0.000062 -0.411827 3 6 0 -1.103341 -1.220146 0.176817 4 6 0 1.103292 -1.220166 0.176947 5 6 0 1.428474 0.000022 -0.411690 6 6 0 1.103325 1.220109 0.177176 7 1 0 -1.328416 2.147116 -0.344033 8 1 0 -1.614866 0.000185 -1.486920 9 1 0 1.615009 0.000121 -1.486764 10 1 0 1.112921 1.300090 1.261039 11 1 0 1.328493 2.147078 -0.343950 12 1 0 -1.112992 1.300086 1.260954 13 1 0 -1.328460 -2.147007 -0.344524 14 1 0 -1.113043 -1.300353 1.260662 15 1 0 1.112869 -1.300342 1.260795 16 1 0 1.328452 -2.147046 -0.344341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421869 3.5671262 2.2803299 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53250 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092617 0.566545 -0.042818 -0.021190 -0.023315 0.107708 2 C 0.566545 4.723793 0.566544 -0.023315 -0.041570 -0.023315 3 C -0.042818 0.566544 5.092618 0.107708 -0.023315 -0.021191 4 C -0.021190 -0.023315 0.107708 5.092616 0.566545 -0.042817 5 C -0.023315 -0.041570 -0.023315 0.566545 4.723793 0.566544 6 C 0.107708 -0.023315 -0.021191 -0.042817 0.566544 5.092619 7 H 0.364835 -0.025869 0.005211 0.000207 0.000375 -0.007184 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013111 -0.001341 0.001182 -0.008936 -0.035403 0.370465 11 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001183 -0.001341 -0.013111 13 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035403 0.370465 -0.013111 -0.001341 0.001182 15 H 0.001183 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000375 -0.007184 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001182 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001183 5 C 0.000375 -0.001128 0.377111 -0.035403 -0.025869 -0.001341 6 C -0.007184 0.000339 -0.054237 0.370465 0.364835 -0.013111 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001471 -0.041537 8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575631 -0.041537 -0.003861 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567530 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575632 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001183 0.000207 2 C -0.025869 -0.035403 -0.001341 0.000375 3 C 0.364835 0.370465 -0.013111 -0.007184 4 C -0.007183 -0.013111 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001182 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567530 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575631 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575632 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567530 Mulliken atomic charges: 1 1 C -0.338319 2 C -0.020186 3 C -0.338319 4 C -0.338319 5 C -0.020185 6 C -0.338320 7 H 0.144298 8 H 0.117059 9 H 0.117059 10 H 0.145585 11 H 0.144298 12 H 0.145584 13 H 0.144298 14 H 0.145585 15 H 0.145584 16 H 0.144298 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096873 3 C -0.048437 4 C -0.048436 5 C 0.096874 6 C -0.048437 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.5375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0001 XZ= -0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0001 XZ= -0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= 0.0005 ZZZ= 1.2143 XYY= 0.0001 XXY= 0.0002 XXZ= -2.5297 XZZ= -0.0003 YZZ= -0.0004 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1342 YYYY= -319.1244 ZZZZ= -94.8291 XXXY= 0.0004 XXXZ= -0.0097 YYYX= -0.0001 YYYZ= -0.0112 ZZZX= -0.0070 ZZZY= -0.0119 XXYY= -119.4766 XXZZ= -79.0152 YYZZ= -70.2661 XXYZ= -0.0042 YYXZ= -0.0024 ZZXY= 0.0002 N-N= 2.251459327033D+02 E-N=-9.924392587356D+02 KE= 2.321693694155D+02 1\1\GINC-CX1-7-36-2\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\25-Oct-2012\ 0\\# opt=(calcfc,ts,modredundant) rb3lyp/6-31g(d) geom=connectivity\\b oat optimisation3\\0,1\C,-1.1050204218,1.2185309464,0.1768061556\C,-1. 4284288271,-0.0019936632,-0.4121115022\C,-1.1016179859,-1.2217435744,0 .1765326086\C,1.1050129964,-1.2186566634,0.1766626989\C,1.4284771682,0 .0019882393,-0.4119741463\C,1.1016108331,1.2216160264,0.1768921087\H,- 1.3314321795,2.1451989206,-0.3443170335\H,-1.6148604345,-0.0021331498, -1.4872038368\H,1.6150117106,0.0023495436,-1.4870485428\H,1.1110941243 ,1.3016101952,1.2607544272\H,1.3254735036,2.1489013455,-0.3442342458\H ,-1.1148161275,1.2984729142,1.2606696772\H,-1.3254315512,-2.1489203164 ,-0.3448081983\H,-1.1112068645,-1.3019641052,1.2603772472\H,1.11470345 04,-1.2988187064,1.2605110123\H,1.3314779654,-2.1452186024,-0.34462577 99\\Version=EM64L-G09RevC.01\State=1-A\HF=-234.5430931\RMSD=7.614e-09\ RMSF=4.095e-06\Dipole=0.0000002,-0.0000042,0.0241238\Quadrupole=-3.417 1568,1.7245338,1.692623,-0.007193,-0.0002479,0.000001\PG=C01 [X(C6H10) ]\\@ PICNIC: A SNACK IN THE GRASS. Job cpu time: 0 days 0 hours 8 minutes 56.1 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 25 16:02:17 2012.