Entering Link 1 = C:\G09W\l1.exe PID= 3172. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 11-Feb-2010 ****************************************** %chk=C:\Documents and Settings\cas07\My Documents\Mod3Physical\chair and boat\OP T_TS_Guess.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 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=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.91453 -0.6505 -0.84214 C 0.30884 -0.76733 -0.16861 C 1.51155 -0.57629 -0.86209 H -1.83283 -0.79637 -0.31265 H -0.93031 -0.41543 -1.88588 H 0.32461 -1.0024 0.87513 H 2.44562 -0.66549 -0.34783 H 1.49577 -0.34122 -1.90583 C -0.97792 1.51117 -0.47305 C 0.20797 1.74483 -1.18228 C 1.44753 1.55645 -0.55624 H -1.92435 1.655 -0.95104 H -0.93693 1.18893 0.54645 H 0.16698 2.06706 -2.20178 H 2.35298 1.73485 -1.09776 H 1.48852 1.23421 0.46326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4014 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.1939 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.6671 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.5193 calculate D2E/DX2 analytically ! ! R7 R(1,13) 2.3048 calculate D2E/DX2 analytically ! ! R8 R(2,3) 1.4014 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.07 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6344 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.7108 calculate D2E/DX2 analytically ! ! R12 R(2,11) 2.6166 calculate D2E/DX2 analytically ! ! R13 R(2,13) 2.427 calculate D2E/DX2 analytically ! ! R14 R(2,16) 2.4077 calculate D2E/DX2 analytically ! ! R15 R(3,7) 1.07 calculate D2E/DX2 analytically ! ! R16 R(3,8) 1.07 calculate D2E/DX2 analytically ! ! R17 R(3,10) 2.6813 calculate D2E/DX2 analytically ! ! R18 R(3,11) 2.1555 calculate D2E/DX2 analytically ! ! R19 R(3,15) 2.4708 calculate D2E/DX2 analytically ! ! R20 R(3,16) 2.2439 calculate D2E/DX2 analytically ! ! R21 R(4,9) 2.466 calculate D2E/DX2 analytically ! ! R22 R(5,9) 2.3896 calculate D2E/DX2 analytically ! ! R23 R(5,10) 2.5411 calculate D2E/DX2 analytically ! ! R24 R(7,11) 2.4447 calculate D2E/DX2 analytically ! ! R25 R(8,10) 2.5561 calculate D2E/DX2 analytically ! ! R26 R(8,11) 2.3291 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.4014 calculate D2E/DX2 analytically ! ! R28 R(9,12) 1.07 calculate D2E/DX2 analytically ! ! R29 R(9,13) 1.07 calculate D2E/DX2 analytically ! ! R30 R(10,11) 1.4014 calculate D2E/DX2 analytically ! ! R31 R(10,14) 1.07 calculate D2E/DX2 analytically ! ! R32 R(11,15) 1.07 calculate D2E/DX2 analytically ! ! R33 R(11,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.0 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.0 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.0 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 120.0 calculate D2E/DX2 analytically ! ! A9 A(7,3,8) 120.0 calculate D2E/DX2 analytically ! ! A10 A(10,9,12) 120.0 calculate D2E/DX2 analytically ! ! A11 A(10,9,13) 120.0 calculate D2E/DX2 analytically ! ! A12 A(12,9,13) 120.0 calculate D2E/DX2 analytically ! ! A13 A(9,10,11) 120.0 calculate D2E/DX2 analytically ! ! A14 A(9,10,14) 120.0 calculate D2E/DX2 analytically ! ! A15 A(11,10,14) 120.0 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 120.0 calculate D2E/DX2 analytically ! ! A17 A(10,11,16) 120.0 calculate D2E/DX2 analytically ! ! A18 A(15,11,16) 120.0 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 179.9999 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -0.0001 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 0.0001 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,7) 179.9998 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -0.0001 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,7) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(12,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D10 D(12,9,10,14) -0.0001 calculate D2E/DX2 analytically ! ! D11 D(13,9,10,11) 0.0001 calculate D2E/DX2 analytically ! ! D12 D(13,9,10,14) 180.0 calculate D2E/DX2 analytically ! ! D13 D(9,10,11,15) 179.9998 calculate D2E/DX2 analytically ! ! D14 D(9,10,11,16) -0.0001 calculate D2E/DX2 analytically ! ! D15 D(14,10,11,15) -0.0001 calculate D2E/DX2 analytically ! ! D16 D(14,10,11,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 77 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914533 -0.650504 -0.842136 2 6 0 0.308837 -0.767334 -0.168608 3 6 0 1.511546 -0.576285 -0.862086 4 1 0 -1.832828 -0.796374 -0.312650 5 1 0 -0.930307 -0.415433 -1.885875 6 1 0 0.324611 -1.002405 0.875132 7 1 0 2.445616 -0.665486 -0.347832 8 1 0 1.495772 -0.341215 -1.905826 9 6 0 -0.977917 1.511166 -0.473047 10 6 0 0.207966 1.744827 -1.182276 11 6 0 1.447530 1.556446 -0.556245 12 1 0 -1.924351 1.654999 -0.951036 13 1 0 -0.936930 1.188929 0.546454 14 1 0 0.166979 2.067064 -2.201778 15 1 0 2.352978 1.734850 -1.097758 16 1 0 1.488517 1.234210 0.463257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401400 0.000000 3 C 2.427296 1.401400 0.000000 4 H 1.070000 2.146700 3.396345 0.000000 5 H 1.070000 2.146700 2.652671 1.853294 0.000000 6 H 2.146700 1.070000 2.146700 2.471400 3.089097 7 H 3.396345 2.146700 1.070000 4.280590 3.718193 8 H 2.652671 2.146700 1.070000 3.718193 2.427296 9 C 2.193868 2.634384 3.272037 2.466038 2.389588 10 C 2.667078 2.710839 2.681307 3.373247 2.541149 11 C 3.245259 2.616647 2.155500 4.044237 3.363084 12 H 2.519313 3.386299 4.097797 2.534787 2.479665 13 H 2.304820 2.426976 3.330916 2.341393 2.913803 14 H 3.225441 3.491091 3.254217 3.970807 2.732512 15 H 4.053626 3.361957 2.470808 4.954237 4.003099 16 H 3.321272 2.407712 2.243871 3.969463 3.753726 6 7 8 9 10 6 H 0.000000 7 H 2.471400 0.000000 8 H 3.089097 1.853294 0.000000 9 C 3.135634 4.058826 3.406363 0.000000 10 C 3.434213 3.393078 2.556079 1.401400 0.000000 11 C 3.139667 2.444707 2.329123 2.427296 1.401400 12 H 3.931223 4.984488 4.073542 1.070000 2.146700 13 H 2.549796 3.959825 3.777970 1.070000 2.146700 14 H 4.349007 4.011998 2.766421 2.146700 1.070000 15 H 3.936893 2.516462 2.387011 3.396345 2.146700 16 H 2.554754 2.276565 2.845096 2.652671 2.146700 11 12 13 14 15 11 C 0.000000 12 H 3.396345 0.000000 13 H 2.652671 1.853294 0.000000 14 H 2.146700 2.471400 3.089097 0.000000 15 H 1.070000 4.280590 3.718193 2.471400 0.000000 16 H 1.070000 3.718193 2.427296 3.089097 1.853294 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 0.548042 1.503962 0.325654 2 6 0 1.204873 0.467046 -0.350585 3 6 0 1.420782 -0.760722 0.289643 4 1 0 0.383191 2.441390 -0.163174 5 1 0 0.211390 1.358243 1.330807 6 1 0 1.541524 0.612764 -1.355738 7 1 0 1.922285 -1.552431 -0.226682 8 1 0 1.084131 -0.906440 1.294796 9 6 0 -1.413086 0.758716 -0.315940 10 6 0 -1.244437 -0.470941 0.334770 11 6 0 -0.521120 -1.498548 -0.285519 12 1 0 -1.965355 1.543316 0.157664 13 1 0 -0.989585 0.912985 -1.286377 14 1 0 -1.667938 -0.625210 1.305207 15 1 0 -0.392351 -2.437417 0.211314 16 1 0 -0.097619 -1.344278 -1.255956 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4838725 4.0349935 2.4942406 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3396742961 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.572196616 A.U. after 13 cycles Convg = 0.9341D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.94D-02 1.31D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.77D-03 2.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.27D-05 8.47D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.93D-07 8.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.06D-09 5.14D-06. 5 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.54D-12 3.27D-07. Inverted reduced A of dimension 230 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17129 -11.17068 -11.17020 -11.16867 -11.15756 Alpha occ. eigenvalues -- -11.15530 -1.09833 -1.02549 -0.95139 -0.86531 Alpha occ. eigenvalues -- -0.76382 -0.75774 -0.65961 -0.63704 -0.61594 Alpha occ. eigenvalues -- -0.57142 -0.54021 -0.51646 -0.50987 -0.50790 Alpha occ. eigenvalues -- -0.47413 -0.29375 -0.27916 Alpha virt. eigenvalues -- 0.14419 0.17886 0.26550 0.28055 0.28520 Alpha virt. eigenvalues -- 0.29591 0.32719 0.34623 0.36825 0.37452 Alpha virt. eigenvalues -- 0.38783 0.40050 0.41987 0.52155 0.55092 Alpha virt. eigenvalues -- 0.56053 0.59537 0.90128 0.90818 0.92419 Alpha virt. eigenvalues -- 0.93376 0.97789 1.00232 1.02301 1.05289 Alpha virt. eigenvalues -- 1.05786 1.07693 1.12642 1.16369 1.18627 Alpha virt. eigenvalues -- 1.22569 1.27565 1.31486 1.32434 1.34985 Alpha virt. eigenvalues -- 1.36255 1.37513 1.41569 1.42612 1.43305 Alpha virt. eigenvalues -- 1.49155 1.58634 1.62796 1.66245 1.72649 Alpha virt. eigenvalues -- 1.73927 1.84760 2.12168 2.20202 2.26076 Alpha virt. eigenvalues -- 2.80264 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.365813 0.455127 -0.106031 0.391374 0.401390 -0.034422 2 C 0.455127 5.358940 0.443054 -0.048589 -0.050242 0.405031 3 C -0.106031 0.443054 5.384502 0.002777 0.001348 -0.035051 4 H 0.391374 -0.048589 0.002777 0.456214 -0.018071 -0.000929 5 H 0.401390 -0.050242 0.001348 -0.018071 0.446910 0.001596 6 H -0.034422 0.405031 -0.035051 -0.000929 0.001596 0.442986 7 H 0.002776 -0.048528 0.391763 -0.000051 0.000018 -0.000902 8 H 0.001492 -0.049873 0.401532 0.000017 0.001424 0.001592 9 C 0.040894 -0.053566 -0.014391 -0.006575 -0.013938 0.000037 10 C -0.049453 -0.068460 -0.048995 0.000811 -0.005357 0.000567 11 C -0.015736 -0.058343 0.046310 0.000102 0.000565 0.000131 12 H -0.004298 0.000898 0.000066 -0.000596 -0.000442 -0.000006 13 H -0.019279 -0.008928 0.000523 -0.000681 0.001197 0.000608 14 H 0.000157 0.000355 0.000209 -0.000008 0.000419 0.000002 15 H 0.000093 0.001081 -0.006223 0.000000 -0.000001 -0.000008 16 H 0.000618 -0.010105 -0.023319 -0.000005 0.000030 0.000642 7 8 9 10 11 12 1 C 0.002776 0.001492 0.040894 -0.049453 -0.015736 -0.004298 2 C -0.048528 -0.049873 -0.053566 -0.068460 -0.058343 0.000898 3 C 0.391763 0.401532 -0.014391 -0.048995 0.046310 0.000066 4 H -0.000051 0.000017 -0.006575 0.000811 0.000102 -0.000596 5 H 0.000018 0.001424 -0.013938 -0.005357 0.000565 -0.000442 6 H -0.000902 0.001592 0.000037 0.000567 0.000131 -0.000006 7 H 0.456622 -0.017810 0.000091 0.001021 -0.008226 0.000000 8 H -0.017810 0.445768 0.000555 -0.005446 -0.016737 0.000000 9 C 0.000091 0.000555 5.367087 0.452726 -0.105916 0.390680 10 C 0.001021 -0.005446 0.452726 5.332464 0.442224 -0.047638 11 C -0.008226 -0.016737 -0.105916 0.442224 5.389984 0.002755 12 H 0.000000 0.000000 0.390680 -0.047638 0.002755 0.454665 13 H -0.000005 0.000028 0.404154 -0.050483 0.001590 -0.018487 14 H -0.000009 0.000451 -0.034281 0.405801 -0.034649 -0.000971 15 H -0.000665 -0.000808 0.002757 -0.047595 0.391494 -0.000050 16 H -0.000990 0.001471 0.001720 -0.050392 0.405450 0.000020 13 14 15 16 1 C -0.019279 0.000157 0.000093 0.000618 2 C -0.008928 0.000355 0.001081 -0.010105 3 C 0.000523 0.000209 -0.006223 -0.023319 4 H -0.000681 -0.000008 0.000000 -0.000005 5 H 0.001197 0.000419 -0.000001 0.000030 6 H 0.000608 0.000002 -0.000008 0.000642 7 H -0.000005 -0.000009 -0.000665 -0.000990 8 H 0.000028 0.000451 -0.000808 0.001471 9 C 0.404154 -0.034281 0.002757 0.001720 10 C -0.050483 0.405801 -0.047595 -0.050392 11 C 0.001590 -0.034649 0.391494 0.405450 12 H -0.018487 -0.000971 -0.000050 0.000020 13 H 0.452733 0.001590 0.000020 0.001388 14 H 0.001590 0.442944 -0.000956 0.001591 15 H 0.000020 -0.000956 0.455293 -0.018201 16 H 0.001388 0.001591 -0.018201 0.454104 Mulliken atomic charges: 1 1 C -0.430515 2 C -0.267854 3 C -0.438074 4 H 0.224210 5 H 0.233153 6 H 0.218125 7 H 0.224895 8 H 0.236344 9 C -0.432034 10 C -0.261794 11 C -0.440999 12 H 0.223404 13 H 0.234034 14 H 0.217355 15 H 0.223770 16 H 0.235980 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026848 2 C -0.049728 3 C 0.023165 9 C 0.025404 10 C -0.044439 11 C 0.018751 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.821179 2 C -0.497855 3 C -0.818361 4 H 0.505447 5 H 0.327974 6 H 0.481910 7 H 0.504249 8 H 0.326004 9 C -0.817925 10 C -0.519863 11 C -0.816287 12 H 0.520569 13 H 0.309309 14 H 0.497298 15 H 0.512998 16 H 0.305712 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012243 2 C -0.015944 3 C 0.011892 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.011953 10 C -0.022565 11 C 0.002423 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): = 567.1521 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0230 Y= 0.0386 Z= 0.0392 Tot= 0.0596 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8082 YY= -36.9425 ZZ= -36.8062 XY= -3.6969 XZ= -3.3817 YZ= -1.3513 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2892 YY= 2.5764 ZZ= 2.7127 XY= -3.6969 XZ= -3.3817 YZ= -1.3513 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1311 YYY= 0.2097 ZZZ= 0.3293 XYY= -0.0462 XXY= -0.0762 XXZ= 0.5428 XZZ= 0.5096 YZZ= 0.1760 YYZ= 0.2540 XYZ= 0.3380 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -388.0629 YYYY= -314.4396 ZZZZ= -92.5510 XXXY= -17.3453 XXXZ= -16.7254 YYYX= -13.8241 YYYZ= -8.0891 ZZZX= -7.3029 ZZZY= -2.9309 XXYY= -116.7463 XXZZ= -74.9794 YYZZ= -71.0766 XXYZ= -0.9499 YYXZ= -6.4144 ZZXY= -1.3294 N-N= 2.313396742961D+02 E-N=-1.000845871414D+03 KE= 2.311446865733D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 68.329 -3.767 75.278 -0.966 -0.466 47.781 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 0.028013573 0.028574327 0.029992458 2 6 -0.003227997 -0.056624391 -0.047676962 3 6 -0.026920710 0.031073299 0.025319873 4 1 -0.003533893 -0.008498411 -0.005374388 5 1 -0.003778995 -0.017977758 -0.002313140 6 1 -0.000021446 0.000649207 0.003076963 7 1 0.003936589 -0.008803372 -0.005650188 8 1 0.004805906 -0.020696028 -0.003125101 9 6 0.027980544 -0.025379180 -0.031999291 10 6 -0.002691526 0.044355844 0.046001773 11 6 -0.023763419 -0.029336408 -0.025808613 12 1 -0.003796363 0.006171864 0.005522283 13 1 -0.005478536 0.022580016 0.004257140 14 1 -0.000186166 -0.000548171 -0.002922084 15 1 0.003881880 0.007920430 0.005829036 16 1 0.004780558 0.026538732 0.004870241 ------------------------------------------------------------------- Cartesian Forces: Max 0.056624391 RMS 0.021173973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029917977 RMS 0.009142634 Search for a saddle point. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04840 0.00909 0.01308 0.01418 0.01515 Eigenvalues --- 0.01813 0.02018 0.02112 0.02228 0.02353 Eigenvalues --- 0.02401 0.02900 0.03113 0.03551 0.03611 Eigenvalues --- 0.03831 0.07831 0.10612 0.10700 0.10848 Eigenvalues --- 0.11740 0.12147 0.12236 0.12284 0.14785 Eigenvalues --- 0.14953 0.17574 0.18252 0.25905 0.36805 Eigenvalues --- 0.37136 0.37955 0.38725 0.39152 0.39453 Eigenvalues --- 0.40437 0.40655 0.41104 0.41195 0.43082 Eigenvalues --- 0.45527 0.469771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R4 D7 D13 D5 1 0.37421 -0.36022 -0.20551 -0.20447 -0.20319 D15 D1 D2 D10 D9 1 -0.20178 -0.20133 -0.19901 -0.19349 -0.19081 RFO step: Lambda0=2.317907528D-04 Lambda=-3.97493890D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.02088495 RMS(Int)= 0.00086948 Iteration 2 RMS(Cart)= 0.00065746 RMS(Int)= 0.00068470 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00068470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64826 -0.02992 0.00000 -0.01897 -0.01896 2.62930 R2 2.02201 -0.00200 0.00000 0.00015 0.00029 2.02229 R3 2.02201 -0.00137 0.00000 -0.00045 -0.00037 2.02163 R4 4.14581 -0.00101 0.00000 -0.06009 -0.05936 4.08645 R5 5.04005 -0.00131 0.00000 -0.00011 0.00002 5.04007 R6 4.76081 0.00535 0.00000 -0.00276 -0.00298 4.75783 R7 4.35548 0.00091 0.00000 0.01555 0.01523 4.37071 R8 2.64826 -0.02518 0.00000 -0.02233 -0.02233 2.62593 R9 2.02201 0.00286 0.00000 0.00323 0.00323 2.02524 R10 4.97826 -0.00051 0.00000 0.00584 0.00562 4.98388 R11 5.12274 0.01016 0.00000 0.05515 0.05491 5.17765 R12 4.94475 -0.00038 0.00000 0.01693 0.01679 4.96154 R13 4.58632 0.00841 0.00000 0.07492 0.07526 4.66158 R14 4.54992 0.00908 0.00000 0.07839 0.07865 4.62856 R15 2.02201 -0.00151 0.00000 0.00045 0.00056 2.02257 R16 2.02201 -0.00273 0.00000 -0.00140 -0.00132 2.02068 R17 5.06694 -0.00335 0.00000 -0.00077 -0.00063 5.06630 R18 4.07331 -0.00170 0.00000 -0.03170 -0.03116 4.04215 R19 4.66915 0.00513 0.00000 0.01797 0.01782 4.68698 R20 4.24030 0.00452 0.00000 0.03809 0.03783 4.27813 R21 4.66014 0.00773 0.00000 0.01389 0.01360 4.67374 R22 4.51567 -0.00202 0.00000 -0.00546 -0.00567 4.51000 R23 4.80208 0.00592 0.00000 0.05565 0.05575 4.85783 R24 4.61983 0.00627 0.00000 0.02355 0.02331 4.64314 R25 4.83029 0.00514 0.00000 0.04939 0.04950 4.87979 R26 4.40141 0.00182 0.00000 0.02047 0.02025 4.42165 R27 2.64826 -0.02831 0.00000 -0.01793 -0.01800 2.63026 R28 2.02201 -0.00094 0.00000 0.00100 0.00112 2.02312 R29 2.02201 -0.00341 0.00000 -0.00173 -0.00163 2.02037 R30 2.64826 -0.02318 0.00000 -0.02108 -0.02115 2.62711 R31 2.02201 0.00263 0.00000 0.00298 0.00298 2.02499 R32 2.02201 -0.00087 0.00000 0.00070 0.00078 2.02278 R33 2.02201 -0.00478 0.00000 -0.00270 -0.00262 2.01938 A1 2.09440 0.00593 0.00000 0.01466 0.01294 2.10733 A2 2.09440 -0.00143 0.00000 -0.00435 -0.00613 2.08826 A3 2.09440 -0.00450 0.00000 -0.01031 -0.01200 2.08240 A4 2.09440 0.00290 0.00000 0.00375 0.00304 2.09744 A5 2.09440 -0.00148 0.00000 -0.00221 -0.00242 2.09197 A6 2.09440 -0.00142 0.00000 -0.00154 -0.00174 2.09265 A7 2.09440 0.00596 0.00000 0.01377 0.01248 2.10688 A8 2.09440 -0.00124 0.00000 -0.00216 -0.00352 2.09088 A9 2.09440 -0.00472 0.00000 -0.01161 -0.01285 2.08154 A10 2.09440 0.00649 0.00000 0.01490 0.01321 2.10761 A11 2.09440 -0.00232 0.00000 -0.00568 -0.00764 2.08676 A12 2.09440 -0.00417 0.00000 -0.00922 -0.01085 2.08355 A13 2.09440 0.00045 0.00000 0.00113 0.00048 2.09487 A14 2.09440 -0.00032 0.00000 -0.00092 -0.00115 2.09324 A15 2.09440 -0.00013 0.00000 -0.00021 -0.00044 2.09396 A16 2.09440 0.00691 0.00000 0.01473 0.01350 2.10790 A17 2.09440 -0.00278 0.00000 -0.00444 -0.00589 2.08851 A18 2.09440 -0.00413 0.00000 -0.01029 -0.01148 2.08292 D1 3.14159 0.00330 0.00000 -0.01184 -0.01203 3.12956 D2 0.00000 -0.00769 0.00000 -0.06298 -0.06305 -0.06305 D3 0.00000 0.01827 0.00000 0.09807 0.09801 0.09802 D4 3.14159 0.00727 0.00000 0.04693 0.04700 -3.09459 D5 3.14159 -0.00162 0.00000 0.00136 0.00155 -3.14005 D6 0.00000 -0.01849 0.00000 -0.09380 -0.09378 -0.09378 D7 0.00000 0.00937 0.00000 0.05250 0.05258 0.05258 D8 3.14159 -0.00750 0.00000 -0.04266 -0.04274 3.09885 D9 3.14159 0.00272 0.00000 -0.01235 -0.01250 3.12909 D10 0.00000 -0.00792 0.00000 -0.06322 -0.06323 -0.06323 D11 0.00000 0.01824 0.00000 0.09848 0.09831 0.09832 D12 3.14159 0.00760 0.00000 0.04760 0.04759 -3.09400 D13 3.14159 -0.00106 0.00000 0.00290 0.00303 -3.13857 D14 0.00000 -0.01807 0.00000 -0.09201 -0.09191 -0.09191 D15 0.00000 0.00958 0.00000 0.05378 0.05377 0.05377 D16 3.14159 -0.00743 0.00000 -0.04114 -0.04117 3.10042 Item Value Threshold Converged? Maximum Force 0.029918 0.000450 NO RMS Force 0.009143 0.000300 NO Maximum Displacement 0.066846 0.001800 NO RMS Displacement 0.021102 0.001200 NO Predicted change in Energy=-1.461630D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908282 -0.636087 -0.830528 2 6 0 0.309763 -0.787612 -0.175311 3 6 0 1.501086 -0.567191 -0.855832 4 1 0 -1.830844 -0.814161 -0.318284 5 1 0 -0.922678 -0.437702 -1.881676 6 1 0 0.327665 -1.029174 0.868667 7 1 0 2.442928 -0.682618 -0.360708 8 1 0 1.483784 -0.364989 -1.905697 9 6 0 -0.968968 1.497942 -0.486348 10 6 0 0.209941 1.760166 -1.178252 11 6 0 1.438918 1.550780 -0.563066 12 1 0 -1.921767 1.665821 -0.944776 13 1 0 -0.924739 1.222646 0.545789 14 1 0 0.170361 2.078953 -2.200547 15 1 0 2.352853 1.751097 -1.083043 16 1 0 1.473468 1.269584 0.467305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391367 0.000000 3 C 2.410486 1.389585 0.000000 4 H 1.070152 2.145540 3.384038 0.000000 5 H 1.069802 2.133782 2.635100 1.846804 0.000000 6 H 2.137603 1.071710 2.136408 2.472700 3.078568 7 H 3.384303 2.143780 1.070298 4.276007 3.701437 8 H 2.636562 2.133347 1.069299 3.702485 2.407679 9 C 2.162458 2.637358 3.240750 2.473237 2.386588 10 C 2.667089 2.739896 2.680971 3.395808 2.570652 11 C 3.219204 2.625534 2.139014 4.042797 3.357071 12 H 2.517733 3.404575 4.087808 2.559506 2.510133 13 H 2.312879 2.466803 3.324558 2.390864 2.940977 14 H 3.226742 3.512579 3.252870 3.989718 2.762239 15 H 4.049372 3.382787 2.480241 4.966763 4.019672 16 H 3.314918 2.449331 2.263889 3.984673 3.764844 6 7 8 9 10 6 H 0.000000 7 H 2.470992 0.000000 8 H 3.078124 1.846033 0.000000 9 C 3.147005 4.051132 3.391321 0.000000 10 C 3.461814 3.409078 2.582274 1.391876 0.000000 11 C 3.152921 2.457042 2.339838 2.409687 1.390209 12 H 3.951141 4.990678 4.079869 1.070591 2.146530 13 H 2.596817 3.974035 3.785677 1.069136 2.132779 14 H 4.370958 4.021921 2.790138 2.138720 1.071578 15 H 3.954803 2.540247 2.431021 3.384469 2.145046 16 H 2.599662 2.331641 2.881505 2.631937 2.131908 11 12 13 14 15 11 C 0.000000 12 H 3.384249 0.000000 13 H 2.631370 1.847229 0.000000 14 H 2.137650 2.474801 3.078128 0.000000 15 H 1.070412 4.277706 3.697968 2.473778 0.000000 16 H 1.068611 3.698459 2.399950 3.077434 1.846281 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 -0.826326 -1.355099 0.313591 2 6 0 -1.293985 -0.218656 -0.338862 3 6 0 -1.228706 1.021391 0.284811 4 1 0 -0.882224 -2.316166 -0.153797 5 1 0 -0.499975 -1.285184 1.329998 6 1 0 -1.662131 -0.293114 -1.342599 7 1 0 -1.587198 1.900972 -0.208503 8 1 0 -0.898232 1.089133 1.299502 9 6 0 1.218554 -1.019676 -0.304617 10 6 0 1.328342 0.216727 0.325123 11 6 0 0.807231 1.354521 -0.280310 12 1 0 1.625654 -1.901527 0.145688 13 1 0 0.813903 -1.074287 -1.292710 14 1 0 1.773161 0.283821 1.297703 15 1 0 0.887417 2.311742 0.192005 16 1 0 0.398959 1.289365 -1.265703 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5465763 4.0323855 2.5016595 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0067771060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.586776783 A.U. after 13 cycles Convg = 0.4373D-08 -V/T = 2.0015 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 0.017857423 0.025764991 0.020483289 2 6 -0.001979714 -0.048912398 -0.032776386 3 6 -0.017534653 0.026421530 0.017395489 4 1 -0.002631175 -0.006879882 -0.003982162 5 1 -0.004021104 -0.015580649 -0.002176148 6 1 -0.000019514 0.000920075 0.002129429 7 1 0.002920346 -0.007129352 -0.004246222 8 1 0.004738414 -0.017655255 -0.003146923 9 6 0.018260132 -0.023596866 -0.022538425 10 6 -0.001882965 0.039157471 0.031611484 11 6 -0.015033851 -0.025077690 -0.018484581 12 1 -0.002599486 0.004908180 0.004243464 13 1 -0.005654494 0.019460473 0.004175902 14 1 -0.000109186 -0.000882880 -0.002071809 15 1 0.002755642 0.006420904 0.004454689 16 1 0.004934185 0.022661349 0.004928911 ------------------------------------------------------------------- Cartesian Forces: Max 0.048912398 RMS 0.016574042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018031896 RMS 0.006421143 Search for a saddle point. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04839 0.00924 0.01307 0.01419 0.01515 Eigenvalues --- 0.01752 0.02017 0.02112 0.02239 0.02350 Eigenvalues --- 0.02398 0.02901 0.03129 0.03548 0.03611 Eigenvalues --- 0.03830 0.07829 0.10589 0.10679 0.10835 Eigenvalues --- 0.11726 0.12119 0.12211 0.12260 0.14772 Eigenvalues --- 0.14942 0.17574 0.18257 0.25896 0.36794 Eigenvalues --- 0.37118 0.37953 0.38715 0.39144 0.39450 Eigenvalues --- 0.40437 0.40655 0.41102 0.41186 0.43080 Eigenvalues --- 0.45516 0.471231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R4 D7 D13 D5 1 0.37261 -0.35995 -0.20451 -0.20415 -0.20305 D1 D15 D2 D10 D9 1 -0.20164 -0.20071 -0.19878 -0.19310 -0.19107 RFO step: Lambda0=7.290766402D-05 Lambda=-3.01103028D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.01906379 RMS(Int)= 0.00080378 Iteration 2 RMS(Cart)= 0.00056675 RMS(Int)= 0.00064391 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00064391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62930 -0.01803 0.00000 -0.00981 -0.00976 2.61955 R2 2.02229 -0.00101 0.00000 0.00091 0.00098 2.02327 R3 2.02163 -0.00075 0.00000 0.00007 0.00013 2.02176 R4 4.08645 -0.00231 0.00000 -0.05765 -0.05713 4.02932 R5 5.04007 -0.00053 0.00000 0.00069 0.00072 5.04079 R6 4.75783 0.00314 0.00000 -0.00727 -0.00734 4.75049 R7 4.37071 0.00104 0.00000 0.01860 0.01831 4.38901 R8 2.62593 -0.01503 0.00000 -0.01097 -0.01094 2.61499 R9 2.02524 0.00187 0.00000 0.00211 0.00211 2.02735 R10 4.98388 0.00003 0.00000 0.00689 0.00663 4.99052 R11 5.17765 0.00782 0.00000 0.05131 0.05107 5.22873 R12 4.96154 0.00029 0.00000 0.01441 0.01423 4.97577 R13 4.66158 0.00822 0.00000 0.08192 0.08223 4.74381 R14 4.62856 0.00873 0.00000 0.08606 0.08632 4.71488 R15 2.02257 -0.00079 0.00000 0.00097 0.00103 2.02360 R16 2.02068 -0.00159 0.00000 -0.00034 -0.00029 2.02040 R17 5.06630 -0.00202 0.00000 -0.00292 -0.00287 5.06343 R18 4.04215 -0.00246 0.00000 -0.03938 -0.03895 4.00320 R19 4.68698 0.00347 0.00000 0.00991 0.00985 4.69683 R20 4.27813 0.00398 0.00000 0.03920 0.03896 4.31709 R21 4.67374 0.00516 0.00000 0.00892 0.00880 4.68254 R22 4.51000 -0.00148 0.00000 -0.00264 -0.00280 4.50719 R23 4.85783 0.00587 0.00000 0.05976 0.05985 4.91768 R24 4.64314 0.00436 0.00000 0.01532 0.01519 4.65833 R25 4.87979 0.00517 0.00000 0.05433 0.05446 4.93425 R26 4.42165 0.00167 0.00000 0.02038 0.02021 4.44186 R27 2.63026 -0.01703 0.00000 -0.00939 -0.00941 2.62086 R28 2.02312 -0.00037 0.00000 0.00129 0.00132 2.02445 R29 2.02037 -0.00202 0.00000 -0.00056 -0.00047 2.01990 R30 2.62711 -0.01382 0.00000 -0.01043 -0.01047 2.61665 R31 2.02499 0.00172 0.00000 0.00199 0.00199 2.02697 R32 2.02278 -0.00039 0.00000 0.00105 0.00108 2.02386 R33 2.01938 -0.00286 0.00000 -0.00103 -0.00096 2.01842 A1 2.10733 0.00364 0.00000 0.00584 0.00432 2.11165 A2 2.08826 -0.00125 0.00000 -0.00428 -0.00587 2.08240 A3 2.08240 -0.00359 0.00000 -0.01141 -0.01293 2.06947 A4 2.09744 0.00172 0.00000 0.00181 0.00111 2.09854 A5 2.09197 -0.00105 0.00000 -0.00212 -0.00234 2.08963 A6 2.09265 -0.00104 0.00000 -0.00197 -0.00220 2.09045 A7 2.10688 0.00369 0.00000 0.00592 0.00458 2.11146 A8 2.09088 -0.00114 0.00000 -0.00303 -0.00446 2.08642 A9 2.08154 -0.00369 0.00000 -0.01092 -0.01225 2.06929 A10 2.10761 0.00401 0.00000 0.00596 0.00451 2.11212 A11 2.08676 -0.00189 0.00000 -0.00502 -0.00673 2.08002 A12 2.08355 -0.00335 0.00000 -0.01089 -0.01234 2.07120 A13 2.09487 0.00020 0.00000 0.00040 -0.00029 2.09458 A14 2.09324 -0.00033 0.00000 -0.00137 -0.00160 2.09164 A15 2.09396 -0.00023 0.00000 -0.00130 -0.00153 2.09242 A16 2.10790 0.00431 0.00000 0.00637 0.00510 2.11299 A17 2.08851 -0.00217 0.00000 -0.00417 -0.00567 2.08284 A18 2.08292 -0.00327 0.00000 -0.01018 -0.01146 2.07146 D1 3.12956 0.00165 0.00000 -0.00867 -0.00864 3.12091 D2 -0.06305 -0.00679 0.00000 -0.06039 -0.06031 -0.12336 D3 0.09802 0.01446 0.00000 0.09620 0.09609 0.19411 D4 -3.09459 0.00602 0.00000 0.04447 0.04442 -3.05017 D5 -3.14005 -0.00061 0.00000 0.00376 0.00377 -3.13628 D6 -0.09378 -0.01466 0.00000 -0.09509 -0.09500 -0.18878 D7 0.05258 0.00783 0.00000 0.05551 0.05547 0.10804 D8 3.09885 -0.00622 0.00000 -0.04334 -0.04330 3.05555 D9 3.12909 0.00125 0.00000 -0.00856 -0.00851 3.12057 D10 -0.06323 -0.00692 0.00000 -0.06019 -0.06007 -0.12330 D11 0.09832 0.01437 0.00000 0.09637 0.09620 0.19452 D12 -3.09400 0.00621 0.00000 0.04475 0.04464 -3.04936 D13 -3.13857 -0.00022 0.00000 0.00470 0.00467 -3.13390 D14 -0.09191 -0.01429 0.00000 -0.09365 -0.09349 -0.18541 D15 0.05377 0.00795 0.00000 0.05635 0.05625 0.11002 D16 3.10042 -0.00612 0.00000 -0.04199 -0.04191 3.05851 Item Value Threshold Converged? Maximum Force 0.018032 0.000450 NO RMS Force 0.006421 0.000300 NO Maximum Displacement 0.066357 0.001800 NO RMS Displacement 0.019207 0.001200 NO Predicted change in Energy=-1.109612D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905742 -0.621922 -0.821107 2 6 0 0.310431 -0.806914 -0.182153 3 6 0 1.494899 -0.555667 -0.852076 4 1 0 -1.828847 -0.830588 -0.320440 5 1 0 -0.922510 -0.459089 -1.878381 6 1 0 0.330813 -1.054195 0.861588 7 1 0 2.441049 -0.699198 -0.371547 8 1 0 1.478034 -0.387663 -1.907807 9 6 0 -0.963805 1.484698 -0.496822 10 6 0 0.211668 1.774463 -1.173419 11 6 0 1.434840 1.542645 -0.567266 12 1 0 -1.918914 1.675483 -0.942953 13 1 0 -0.921651 1.255363 0.546321 14 1 0 0.174055 2.088633 -2.198316 15 1 0 2.352772 1.766705 -1.071450 16 1 0 1.466397 1.304698 0.473518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386204 0.000000 3 C 2.401754 1.383794 0.000000 4 H 1.070669 2.143874 3.377203 0.000000 5 H 1.069872 2.125634 2.628022 1.840282 0.000000 6 H 2.132461 1.072827 2.130791 2.472109 3.071222 7 H 3.377733 2.141729 1.070845 4.272222 3.693472 8 H 2.630243 2.125311 1.069148 3.694776 2.401787 9 C 2.132225 2.640867 3.214735 2.477894 2.385104 10 C 2.667469 2.766924 2.679450 3.417245 2.602324 11 C 3.198142 2.633065 2.118405 4.042871 3.359027 12 H 2.513849 3.422147 4.079265 2.583801 2.534609 13 H 2.322566 2.510316 3.327921 2.434228 2.969601 14 H 3.226418 3.530963 3.247971 4.007478 2.792078 15 H 4.047978 3.403751 2.485455 4.979547 4.041383 16 H 3.318880 2.495008 2.284506 4.006052 3.788041 6 7 8 9 10 6 H 0.000000 7 H 2.469765 0.000000 8 H 3.070819 1.839714 0.000000 9 C 3.157102 4.046990 3.385142 0.000000 10 C 3.486654 3.425221 2.611091 1.386897 0.000000 11 C 3.162922 2.465081 2.350532 2.400378 1.384670 12 H 3.970993 4.997488 4.089837 1.071291 2.145294 13 H 2.646151 3.996316 3.805360 1.068887 2.124002 14 H 4.389186 4.030924 2.813680 2.134138 1.072629 15 H 3.972711 2.564827 2.471024 3.377782 2.143545 16 H 2.646607 2.383208 2.921460 2.622945 2.123070 11 12 13 14 15 11 C 0.000000 12 H 3.377344 0.000000 13 H 2.622148 1.840916 0.000000 14 H 2.132605 2.475307 3.070496 0.000000 15 H 1.070983 4.274592 3.687887 2.473919 0.000000 16 H 1.068104 3.688388 2.389668 3.069756 1.840119 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 -0.903388 -1.292161 0.302610 2 6 0 -1.324343 -0.132011 -0.328586 3 6 0 -1.144786 1.097331 0.280808 4 1 0 -1.053227 -2.251109 -0.149383 5 1 0 -0.605838 -1.251361 1.329462 6 1 0 -1.703668 -0.179386 -1.330997 7 1 0 -1.469779 2.000524 -0.193884 8 1 0 -0.842336 1.138633 1.305452 9 6 0 1.134099 -1.095898 -0.294475 10 6 0 1.353549 0.129608 0.316638 11 6 0 0.889840 1.291949 -0.276023 12 1 0 1.502315 -2.003226 0.140079 13 1 0 0.769681 -1.119408 -1.299048 14 1 0 1.798464 0.167660 1.291899 15 1 0 1.055935 2.247829 0.177529 16 1 0 0.518627 1.256933 -1.276933 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5846791 4.0331318 2.5046958 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3626862743 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.597790545 A.U. after 13 cycles Convg = 0.1636D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011443493 0.021890353 0.013811075 2 6 -0.001103072 -0.040781790 -0.022625914 3 6 -0.011571761 0.021553992 0.011872766 4 1 -0.002003704 -0.005188066 -0.002910914 5 1 -0.004030212 -0.012978846 -0.001928787 6 1 -0.000018325 0.000974760 0.001502867 7 1 0.002182323 -0.005443167 -0.003192703 8 1 0.004546106 -0.014505017 -0.002864975 9 6 0.011970910 -0.020442076 -0.015590094 10 6 -0.001240675 0.033020110 0.021631812 11 6 -0.009632295 -0.020601465 -0.013038702 12 1 -0.001828286 0.003585573 0.003192526 13 1 -0.005530617 0.016223369 0.003765679 14 1 -0.000064962 -0.000962373 -0.001490603 15 1 0.002011267 0.004869011 0.003366492 16 1 0.004869810 0.018785631 0.004499477 ------------------------------------------------------------------- Cartesian Forces: Max 0.040781790 RMS 0.012955222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011319467 RMS 0.004582722 Search for a saddle point. Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04828 0.00951 0.01307 0.01422 0.01516 Eigenvalues --- 0.01710 0.02015 0.02113 0.02276 0.02344 Eigenvalues --- 0.02390 0.02902 0.03191 0.03542 0.03611 Eigenvalues --- 0.03830 0.07842 0.10519 0.10616 0.10803 Eigenvalues --- 0.11690 0.12042 0.12138 0.12199 0.14737 Eigenvalues --- 0.14908 0.17569 0.18258 0.25873 0.36762 Eigenvalues --- 0.37067 0.37923 0.38682 0.39121 0.39442 Eigenvalues --- 0.40437 0.40654 0.41088 0.41160 0.43074 Eigenvalues --- 0.45481 0.473081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R4 D13 D7 D5 1 0.37146 -0.36051 -0.20330 -0.20249 -0.20237 D1 D15 D2 D10 D9 1 -0.20109 -0.19862 -0.19816 -0.19234 -0.19049 RFO step: Lambda0=1.672761472D-05 Lambda=-2.22314745D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.01803573 RMS(Int)= 0.00072568 Iteration 2 RMS(Cart)= 0.00048957 RMS(Int)= 0.00057531 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00057531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61955 -0.01042 0.00000 -0.00386 -0.00374 2.61581 R2 2.02327 -0.00031 0.00000 0.00168 0.00166 2.02493 R3 2.02176 -0.00032 0.00000 0.00063 0.00068 2.02244 R4 4.02932 -0.00276 0.00000 -0.05378 -0.05337 3.97595 R5 5.04079 -0.00014 0.00000 0.00135 0.00130 5.04208 R6 4.75049 0.00164 0.00000 -0.01257 -0.01250 4.73798 R7 4.38901 0.00102 0.00000 0.02168 0.02141 4.41042 R8 2.61499 -0.00861 0.00000 -0.00366 -0.00359 2.61141 R9 2.02735 0.00124 0.00000 0.00155 0.00155 2.02890 R10 4.99052 0.00030 0.00000 0.00838 0.00808 4.99860 R11 5.22873 0.00578 0.00000 0.04649 0.04624 5.27497 R12 4.97577 0.00058 0.00000 0.01320 0.01298 4.98875 R13 4.74381 0.00762 0.00000 0.09073 0.09096 4.83477 R14 4.71488 0.00800 0.00000 0.09504 0.09525 4.81013 R15 2.02360 -0.00027 0.00000 0.00148 0.00148 2.02509 R16 2.02040 -0.00081 0.00000 0.00055 0.00060 2.02099 R17 5.06343 -0.00120 0.00000 -0.00393 -0.00395 5.05947 R18 4.00320 -0.00263 0.00000 -0.04252 -0.04214 3.96106 R19 4.69683 0.00221 0.00000 0.00239 0.00243 4.69926 R20 4.31709 0.00333 0.00000 0.04062 0.04041 4.35750 R21 4.68254 0.00327 0.00000 0.00289 0.00293 4.68547 R22 4.50719 -0.00107 0.00000 0.00002 -0.00011 4.50709 R23 4.91768 0.00547 0.00000 0.06492 0.06495 4.98263 R24 4.65833 0.00289 0.00000 0.00835 0.00834 4.66667 R25 4.93425 0.00488 0.00000 0.05993 0.06000 4.99425 R26 4.44186 0.00139 0.00000 0.02011 0.01999 4.46185 R27 2.62086 -0.00976 0.00000 -0.00369 -0.00362 2.61724 R28 2.02445 0.00005 0.00000 0.00170 0.00167 2.02612 R29 2.01990 -0.00110 0.00000 0.00037 0.00046 2.02036 R30 2.61665 -0.00786 0.00000 -0.00347 -0.00344 2.61321 R31 2.02697 0.00114 0.00000 0.00150 0.00150 2.02848 R32 2.02386 -0.00002 0.00000 0.00151 0.00149 2.02536 R33 2.01842 -0.00158 0.00000 0.00024 0.00030 2.01873 A1 2.11165 0.00202 0.00000 -0.00096 -0.00219 2.10946 A2 2.08240 -0.00091 0.00000 -0.00248 -0.00378 2.07862 A3 2.06947 -0.00295 0.00000 -0.01413 -0.01543 2.05404 A4 2.09854 0.00107 0.00000 0.00173 0.00102 2.09956 A5 2.08963 -0.00082 0.00000 -0.00314 -0.00338 2.08625 A6 2.09045 -0.00082 0.00000 -0.00325 -0.00350 2.08696 A7 2.11146 0.00211 0.00000 -0.00032 -0.00157 2.10989 A8 2.08642 -0.00090 0.00000 -0.00254 -0.00387 2.08254 A9 2.06929 -0.00301 0.00000 -0.01310 -0.01440 2.05490 A10 2.11212 0.00227 0.00000 -0.00081 -0.00197 2.11015 A11 2.08002 -0.00135 0.00000 -0.00260 -0.00400 2.07602 A12 2.07120 -0.00281 0.00000 -0.01417 -0.01540 2.05580 A13 2.09458 0.00013 0.00000 0.00100 0.00030 2.09488 A14 2.09164 -0.00036 0.00000 -0.00274 -0.00299 2.08865 A15 2.09242 -0.00031 0.00000 -0.00291 -0.00317 2.08926 A16 2.11299 0.00251 0.00000 -0.00011 -0.00129 2.11170 A17 2.08284 -0.00157 0.00000 -0.00280 -0.00421 2.07863 A18 2.07146 -0.00274 0.00000 -0.01289 -0.01415 2.05732 D1 3.12091 0.00085 0.00000 -0.00285 -0.00264 3.11828 D2 -0.12336 -0.00558 0.00000 -0.05540 -0.05523 -0.17859 D3 0.19411 0.01114 0.00000 0.09357 0.09349 0.28759 D4 -3.05017 0.00472 0.00000 0.04102 0.04090 -3.00927 D5 -3.13628 -0.00018 0.00000 0.00278 0.00261 -3.13367 D6 -0.18878 -0.01132 0.00000 -0.09429 -0.09419 -0.28296 D7 0.10804 0.00625 0.00000 0.05535 0.05522 0.16326 D8 3.05555 -0.00489 0.00000 -0.04173 -0.04158 3.01396 D9 3.12057 0.00059 0.00000 -0.00243 -0.00221 3.11837 D10 -0.12330 -0.00564 0.00000 -0.05495 -0.05476 -0.17806 D11 0.19452 0.01104 0.00000 0.09352 0.09340 0.28792 D12 -3.04936 0.00481 0.00000 0.04099 0.04084 -3.00852 D13 -3.13390 0.00007 0.00000 0.00305 0.00286 -3.13104 D14 -0.18541 -0.01102 0.00000 -0.09340 -0.09325 -0.27866 D15 0.11002 0.00631 0.00000 0.05559 0.05542 0.16545 D16 3.05851 -0.00478 0.00000 -0.04086 -0.04069 3.01782 Item Value Threshold Converged? Maximum Force 0.011319 0.000450 NO RMS Force 0.004583 0.000300 NO Maximum Displacement 0.066100 0.001800 NO RMS Displacement 0.018126 0.001200 NO Predicted change in Energy=-8.429959D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905874 -0.608400 -0.813713 2 6 0 0.311025 -0.825610 -0.190771 3 6 0 1.492050 -0.543026 -0.850289 4 1 0 -1.826579 -0.844205 -0.318828 5 1 0 -0.931097 -0.479189 -1.875815 6 1 0 0.333935 -1.077293 0.852708 7 1 0 2.439491 -0.714316 -0.379752 8 1 0 1.480250 -0.408713 -1.911220 9 6 0 -0.961508 1.471998 -0.504538 10 6 0 0.213291 1.787853 -1.166547 11 6 0 1.434189 1.533329 -0.569132 12 1 0 -1.915817 1.682636 -0.945544 13 1 0 -0.928720 1.286968 0.547947 14 1 0 0.177852 2.095421 -2.194353 15 1 0 2.352585 1.780325 -1.063340 16 1 0 1.468416 1.339677 0.480876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384225 0.000000 3 C 2.399093 1.381897 0.000000 4 H 1.071547 2.141516 3.374382 0.000000 5 H 1.070230 2.121850 2.631998 1.832848 0.000000 6 H 2.129306 1.073647 2.127645 2.468733 3.066410 7 H 3.375057 2.139736 1.071630 4.268482 3.695180 8 H 2.634005 2.121517 1.069464 3.696009 2.412636 9 C 2.103982 2.645145 3.193714 2.479442 2.385048 10 C 2.668155 2.791394 2.677357 3.436194 2.636695 11 C 3.181622 2.639933 2.096103 4.043257 3.369306 12 H 2.507232 3.437994 4.071388 2.604930 2.551188 13 H 2.333894 2.558449 3.341268 2.469685 2.998989 14 H 3.223550 3.544644 3.239603 4.022032 2.821320 15 H 4.047946 3.423484 2.486739 4.990777 4.067933 16 H 3.332899 2.545414 2.305890 4.033095 3.823601 6 7 8 9 10 6 H 0.000000 7 H 2.466593 0.000000 8 H 3.065997 1.832739 0.000000 9 C 3.165308 4.045038 3.387921 0.000000 10 C 3.507279 3.440329 2.642843 1.384981 0.000000 11 C 3.169785 2.469495 2.361111 2.397352 1.382852 12 H 3.989022 5.003419 4.103601 1.072175 2.143132 13 H 2.697574 4.026241 3.837444 1.069129 2.120039 14 H 4.401711 4.037624 2.836739 2.131261 1.073424 15 H 3.989006 2.588064 2.504347 3.374986 2.141795 16 H 2.695746 2.429517 2.962960 2.625467 2.119010 11 12 13 14 15 11 C 0.000000 12 H 3.374391 0.000000 13 H 2.625243 1.833420 0.000000 14 H 2.129712 2.472522 3.065666 0.000000 15 H 1.071774 4.271144 3.688714 2.471425 0.000000 16 H 1.068265 3.688540 2.398653 3.064891 1.833175 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 -0.935096 -1.259555 0.292170 2 6 0 -1.345185 -0.087111 -0.318798 3 6 0 -1.093838 1.134232 0.276839 4 1 0 -1.143876 -2.212536 -0.151057 5 1 0 -0.668785 -1.240766 1.328566 6 1 0 -1.729783 -0.118900 -1.320692 7 1 0 -1.413413 2.047298 -0.184217 8 1 0 -0.823918 1.166814 1.311167 9 6 0 1.084179 -1.132984 -0.285110 10 6 0 1.369281 0.085296 0.308761 11 6 0 0.925253 1.259059 -0.272100 12 1 0 1.439458 -2.050158 0.141655 13 1 0 0.763283 -1.149085 -1.304817 14 1 0 1.808225 0.109280 1.288043 15 1 0 1.145214 2.210751 0.169035 16 1 0 0.596027 1.243673 -1.288251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6031873 4.0362544 2.5037783 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4832048858 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.606165131 A.U. after 12 cycles Convg = 0.8231D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007433235 0.017358251 0.009182546 2 6 -0.000544890 -0.032380616 -0.015620261 3 6 -0.007808283 0.016672347 0.008022008 4 1 -0.001498042 -0.003573121 -0.002040120 5 1 -0.003620393 -0.010262098 -0.001613340 6 1 -0.000020766 0.000850365 0.001027285 7 1 0.001617178 -0.003836445 -0.002297814 8 1 0.004028842 -0.011309659 -0.002426744 9 6 0.007910899 -0.016409888 -0.010600947 10 6 -0.000776467 0.026314962 0.014753450 11 6 -0.006370344 -0.016071527 -0.009041428 12 1 -0.001274605 0.002347966 0.002275143 13 1 -0.004902708 0.012903321 0.003171593 14 1 -0.000043481 -0.000851069 -0.001028891 15 1 0.001465282 0.003383753 0.002414220 16 1 0.004404543 0.014863459 0.003823300 ------------------------------------------------------------------- Cartesian Forces: Max 0.032380616 RMS 0.009870250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008448517 RMS 0.003289964 Search for a saddle point. Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04806 0.00966 0.01306 0.01424 0.01518 Eigenvalues --- 0.01701 0.02010 0.02112 0.02315 0.02334 Eigenvalues --- 0.02377 0.02901 0.03258 0.03532 0.03601 Eigenvalues --- 0.03828 0.07803 0.10404 0.10510 0.10758 Eigenvalues --- 0.11641 0.11930 0.12033 0.12126 0.14682 Eigenvalues --- 0.14854 0.17560 0.18250 0.25837 0.36717 Eigenvalues --- 0.36989 0.37884 0.38623 0.39088 0.39428 Eigenvalues --- 0.40437 0.40653 0.41034 0.41135 0.43062 Eigenvalues --- 0.45423 0.473381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R4 D13 D5 D7 1 0.37085 -0.36123 -0.20192 -0.20114 -0.20003 D1 D2 D15 D10 D9 1 -0.19992 -0.19680 -0.19609 -0.19087 -0.18931 RFO step: Lambda0=2.869451335D-06 Lambda=-1.55113058D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.01785275 RMS(Int)= 0.00066303 Iteration 2 RMS(Cart)= 0.00045240 RMS(Int)= 0.00050205 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00050205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61581 -0.00589 0.00000 -0.00048 -0.00033 2.61547 R2 2.02493 0.00009 0.00000 0.00214 0.00208 2.02701 R3 2.02244 -0.00002 0.00000 0.00123 0.00127 2.02371 R4 3.97595 -0.00257 0.00000 -0.04993 -0.04958 3.92637 R5 5.04208 0.00002 0.00000 0.00177 0.00166 5.04374 R6 4.73798 0.00069 0.00000 -0.01871 -0.01859 4.71939 R7 4.41042 0.00094 0.00000 0.02481 0.02456 4.43498 R8 2.61141 -0.00482 0.00000 0.00041 0.00051 2.61192 R9 2.02890 0.00080 0.00000 0.00120 0.00120 2.03010 R10 4.99860 0.00039 0.00000 0.01008 0.00975 5.00835 R11 5.27497 0.00417 0.00000 0.04379 0.04355 5.31852 R12 4.98875 0.00062 0.00000 0.01319 0.01294 5.00169 R13 4.83477 0.00650 0.00000 0.09774 0.09794 4.93270 R14 4.81013 0.00681 0.00000 0.10238 0.10257 4.91271 R15 2.02509 0.00006 0.00000 0.00191 0.00188 2.02696 R16 2.02099 -0.00027 0.00000 0.00142 0.00145 2.02245 R17 5.05947 -0.00071 0.00000 -0.00398 -0.00405 5.05542 R18 3.96106 -0.00235 0.00000 -0.04297 -0.04263 3.91843 R19 4.69926 0.00128 0.00000 -0.00545 -0.00537 4.69389 R20 4.35750 0.00266 0.00000 0.04185 0.04165 4.39915 R21 4.68547 0.00193 0.00000 -0.00395 -0.00384 4.68162 R22 4.50709 -0.00071 0.00000 0.00231 0.00221 4.50930 R23 4.98263 0.00464 0.00000 0.06791 0.06793 5.05057 R24 4.66667 0.00181 0.00000 0.00145 0.00151 4.66818 R25 4.99425 0.00420 0.00000 0.06347 0.06352 5.05777 R26 4.46185 0.00109 0.00000 0.01928 0.01919 4.48104 R27 2.61724 -0.00547 0.00000 -0.00050 -0.00039 2.61684 R28 2.02612 0.00027 0.00000 0.00195 0.00188 2.02800 R29 2.02036 -0.00049 0.00000 0.00127 0.00136 2.02172 R30 2.61321 -0.00438 0.00000 0.00034 0.00041 2.61362 R31 2.02848 0.00074 0.00000 0.00122 0.00122 2.02969 R32 2.02536 0.00022 0.00000 0.00191 0.00186 2.02722 R33 2.01873 -0.00073 0.00000 0.00142 0.00148 2.02021 A1 2.10946 0.00102 0.00000 -0.00504 -0.00600 2.10346 A2 2.07862 -0.00065 0.00000 -0.00155 -0.00260 2.07602 A3 2.05404 -0.00235 0.00000 -0.01637 -0.01746 2.03658 A4 2.09956 0.00064 0.00000 0.00122 0.00048 2.10004 A5 2.08625 -0.00064 0.00000 -0.00410 -0.00436 2.08189 A6 2.08696 -0.00064 0.00000 -0.00433 -0.00459 2.08236 A7 2.10989 0.00107 0.00000 -0.00462 -0.00569 2.10420 A8 2.08254 -0.00065 0.00000 -0.00219 -0.00335 2.07919 A9 2.05490 -0.00242 0.00000 -0.01572 -0.01691 2.03799 A10 2.11015 0.00119 0.00000 -0.00489 -0.00577 2.10438 A11 2.07602 -0.00094 0.00000 -0.00129 -0.00243 2.07359 A12 2.05580 -0.00226 0.00000 -0.01666 -0.01767 2.03813 A13 2.09488 0.00008 0.00000 0.00111 0.00038 2.09526 A14 2.08865 -0.00038 0.00000 -0.00404 -0.00431 2.08434 A15 2.08926 -0.00034 0.00000 -0.00429 -0.00457 2.08469 A16 2.11170 0.00133 0.00000 -0.00457 -0.00558 2.10612 A17 2.07863 -0.00107 0.00000 -0.00186 -0.00310 2.07554 A18 2.05732 -0.00225 0.00000 -0.01588 -0.01701 2.04030 D1 3.11828 0.00059 0.00000 0.00429 0.00458 3.12286 D2 -0.17859 -0.00423 0.00000 -0.04939 -0.04917 -0.22776 D3 0.28759 0.00833 0.00000 0.09173 0.09165 0.37924 D4 -3.00927 0.00350 0.00000 0.03805 0.03789 -2.97139 D5 -3.13367 -0.00014 0.00000 -0.00128 -0.00155 -3.13522 D6 -0.28296 -0.00845 0.00000 -0.09306 -0.09294 -0.37590 D7 0.16326 0.00469 0.00000 0.05240 0.05221 0.21546 D8 3.01396 -0.00362 0.00000 -0.03938 -0.03919 2.97478 D9 3.11837 0.00043 0.00000 0.00479 0.00507 3.12344 D10 -0.17806 -0.00427 0.00000 -0.04901 -0.04879 -0.22686 D11 0.28792 0.00824 0.00000 0.09157 0.09147 0.37939 D12 -3.00852 0.00353 0.00000 0.03777 0.03761 -2.97091 D13 -3.13104 0.00001 0.00000 -0.00156 -0.00182 -3.13286 D14 -0.27866 -0.00824 0.00000 -0.09281 -0.09266 -0.37132 D15 0.16545 0.00471 0.00000 0.05224 0.05203 0.21748 D16 3.01782 -0.00354 0.00000 -0.03901 -0.03881 2.97902 Item Value Threshold Converged? Maximum Force 0.008449 0.000450 NO RMS Force 0.003290 0.000300 NO Maximum Displacement 0.065950 0.001800 NO RMS Displacement 0.017927 0.001200 NO Predicted change in Energy=-6.199867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907280 -0.595537 -0.807998 2 6 0 0.311542 -0.844358 -0.201242 3 6 0 1.490970 -0.530104 -0.849767 4 1 0 -1.824115 -0.853889 -0.314805 5 1 0 -0.945382 -0.497943 -1.873764 6 1 0 0.336824 -1.099299 0.842044 7 1 0 2.437744 -0.726656 -0.385539 8 1 0 1.488465 -0.427925 -1.915109 9 6 0 -0.960764 1.460011 -0.509865 10 6 0 0.214742 1.800824 -1.157655 11 6 0 1.435282 1.523613 -0.569166 12 1 0 -1.912516 1.686123 -0.951157 13 1 0 -0.942637 1.317971 0.550357 14 1 0 0.181478 2.099590 -2.188797 15 1 0 2.351905 1.790455 -1.058459 16 1 0 1.477232 1.374576 0.488611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384048 0.000000 3 C 2.399505 1.382168 0.000000 4 H 1.072647 2.138696 3.373545 0.000000 5 H 1.070903 2.120658 2.642994 1.824616 0.000000 6 H 2.127018 1.074281 2.125620 2.463368 3.062889 7 H 3.374143 2.137417 1.072623 4.264344 3.703061 8 H 2.644501 2.120355 1.070234 3.703459 2.435206 9 C 2.077744 2.650307 3.176018 2.477409 2.386219 10 C 2.669033 2.814441 2.675215 3.451787 2.672644 11 C 3.167875 2.646780 2.073545 4.042386 3.384705 12 H 2.497392 3.451397 4.062715 2.620004 2.560604 13 H 2.346889 2.610274 3.361275 2.498496 3.028846 14 H 3.218029 3.554451 3.228477 4.032032 2.848901 15 H 4.046971 3.440951 2.483899 4.998472 4.095557 16 H 3.353868 2.599692 2.327928 4.063302 3.867324 6 7 8 9 10 6 H 0.000000 7 H 2.461643 0.000000 8 H 3.062501 1.824816 0.000000 9 C 3.171980 4.043121 3.396725 0.000000 10 C 3.524827 3.453412 2.676458 1.384775 0.000000 11 C 3.174554 2.470295 2.371264 2.397624 1.383070 12 H 4.004206 5.006614 4.118868 1.073171 2.140332 13 H 2.750508 4.059972 3.877748 1.069847 2.118957 14 H 4.409423 4.041057 2.858576 2.128988 1.074068 15 H 4.002891 2.606921 2.529939 3.374007 2.139489 16 H 2.746907 2.470202 3.004497 2.635921 2.117961 11 12 13 14 15 11 C 0.000000 12 H 3.373437 0.000000 13 H 2.636308 1.825032 0.000000 14 H 2.127670 2.467289 3.062274 0.000000 15 H 1.072757 4.267046 3.696692 2.466573 0.000000 16 H 1.069048 3.695995 2.421318 3.061558 1.825221 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 -0.952201 -1.238608 0.282152 2 6 0 -1.363185 -0.056652 -0.309171 3 6 0 -1.055093 1.158672 0.272600 4 1 0 -1.204225 -2.184027 -0.157437 5 1 0 -0.717754 -1.241267 1.327073 6 1 0 -1.749521 -0.077071 -1.311372 7 1 0 -1.376677 2.076772 -0.179279 8 1 0 -0.818730 1.191819 1.315881 9 6 0 1.047408 -1.157605 -0.276437 10 6 0 1.381964 0.055627 0.301267 11 6 0 0.945087 1.237821 -0.268329 12 1 0 1.395686 -2.079238 0.148994 13 1 0 0.771133 -1.177795 -1.309799 14 1 0 1.810693 0.070794 1.285940 15 1 0 1.205031 2.183512 0.166305 16 1 0 0.660482 1.240968 -1.298793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6107877 4.0400769 2.5005067 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4703920143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.612329836 A.U. after 11 cycles Convg = 0.4618D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004597430 0.012531075 0.005793558 2 6 -0.000239355 -0.023834446 -0.010371503 3 6 -0.005010788 0.011875955 0.005162391 4 1 -0.001057081 -0.002158172 -0.001293386 5 1 -0.002916308 -0.007473085 -0.001245340 6 1 -0.000021478 0.000598980 0.000660312 7 1 0.001149694 -0.002395484 -0.001497409 8 1 0.003227819 -0.008117710 -0.001878884 9 6 0.004949670 -0.011963225 -0.006820031 10 6 -0.000476446 0.019322338 0.009641564 11 6 -0.004027977 -0.011558485 -0.005944808 12 1 -0.000844022 0.001305862 0.001459987 13 1 -0.003928658 0.009507649 0.002454893 14 1 -0.000033149 -0.000606850 -0.000660675 15 1 0.001025482 0.002063499 0.001559639 16 1 0.003605167 0.010902098 0.002979693 ------------------------------------------------------------------- Cartesian Forces: Max 0.023834446 RMS 0.007034211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005877989 RMS 0.002256301 Search for a saddle point. Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04777 0.00975 0.01304 0.01424 0.01518 Eigenvalues --- 0.01686 0.02004 0.02109 0.02321 0.02349 Eigenvalues --- 0.02362 0.02896 0.03303 0.03520 0.03588 Eigenvalues --- 0.03827 0.07727 0.10242 0.10358 0.10703 Eigenvalues --- 0.11583 0.11801 0.11915 0.12046 0.14612 Eigenvalues --- 0.14782 0.17548 0.18241 0.25788 0.36665 Eigenvalues --- 0.36893 0.37843 0.38536 0.39053 0.39411 Eigenvalues --- 0.40436 0.40651 0.40926 0.41116 0.43043 Eigenvalues --- 0.45347 0.473281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R4 D13 D5 D1 1 0.37069 -0.36190 -0.20014 -0.19950 -0.19831 D7 D2 D15 D10 R6 1 -0.19736 -0.19479 -0.19337 -0.18877 -0.18838 RFO step: Lambda0=3.349560662D-07 Lambda=-9.60545984D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.529 Iteration 1 RMS(Cart)= 0.01831102 RMS(Int)= 0.00060909 Iteration 2 RMS(Cart)= 0.00044097 RMS(Int)= 0.00042279 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00042279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61547 -0.00305 0.00000 0.00193 0.00209 2.61756 R2 2.02701 0.00027 0.00000 0.00230 0.00221 2.02922 R3 2.02371 0.00016 0.00000 0.00180 0.00184 2.02555 R4 3.92637 -0.00205 0.00000 -0.04575 -0.04543 3.88094 R5 5.04374 0.00010 0.00000 0.00246 0.00231 5.04605 R6 4.71939 0.00013 0.00000 -0.02497 -0.02483 4.69456 R7 4.43498 0.00076 0.00000 0.02765 0.02741 4.46239 R8 2.61192 -0.00244 0.00000 0.00315 0.00328 2.61520 R9 2.03010 0.00050 0.00000 0.00102 0.00102 2.03112 R10 5.00835 0.00041 0.00000 0.01252 0.01219 5.02054 R11 5.31852 0.00280 0.00000 0.04241 0.04219 5.36071 R12 5.00169 0.00058 0.00000 0.01480 0.01452 5.01621 R13 4.93270 0.00509 0.00000 0.10432 0.10449 5.03720 R14 4.91271 0.00533 0.00000 0.10957 0.10974 5.02244 R15 2.02696 0.00025 0.00000 0.00218 0.00211 2.02907 R16 2.02245 0.00007 0.00000 0.00218 0.00220 2.02465 R17 5.05542 -0.00036 0.00000 -0.00282 -0.00292 5.05250 R18 3.91843 -0.00186 0.00000 -0.04136 -0.04104 3.87739 R19 4.69389 0.00060 0.00000 -0.01331 -0.01320 4.68069 R20 4.39915 0.00193 0.00000 0.04259 0.04239 4.44153 R21 4.68162 0.00100 0.00000 -0.01090 -0.01075 4.67088 R22 4.50930 -0.00046 0.00000 0.00374 0.00367 4.51297 R23 5.05057 0.00358 0.00000 0.06957 0.06958 5.12015 R24 4.66818 0.00100 0.00000 -0.00527 -0.00515 4.66303 R25 5.05777 0.00329 0.00000 0.06580 0.06583 5.12361 R26 4.48104 0.00073 0.00000 0.01739 0.01732 4.49836 R27 2.61684 -0.00280 0.00000 0.00172 0.00186 2.61871 R28 2.02800 0.00035 0.00000 0.00198 0.00190 2.02990 R29 2.02172 -0.00010 0.00000 0.00212 0.00220 2.02392 R30 2.61362 -0.00220 0.00000 0.00285 0.00296 2.61658 R31 2.02969 0.00047 0.00000 0.00110 0.00110 2.03079 R32 2.02722 0.00034 0.00000 0.00213 0.00206 2.02928 R33 2.02021 -0.00017 0.00000 0.00248 0.00255 2.02276 A1 2.10346 0.00044 0.00000 -0.00757 -0.00827 2.09520 A2 2.07602 -0.00044 0.00000 -0.00073 -0.00155 2.07448 A3 2.03658 -0.00173 0.00000 -0.01773 -0.01859 2.01799 A4 2.10004 0.00040 0.00000 0.00093 0.00017 2.10020 A5 2.08189 -0.00051 0.00000 -0.00523 -0.00550 2.07639 A6 2.08236 -0.00051 0.00000 -0.00548 -0.00575 2.07661 A7 2.10420 0.00046 0.00000 -0.00750 -0.00834 2.09586 A8 2.07919 -0.00044 0.00000 -0.00169 -0.00263 2.07656 A9 2.03799 -0.00180 0.00000 -0.01774 -0.01874 2.01925 A10 2.10438 0.00055 0.00000 -0.00754 -0.00818 2.09620 A11 2.07359 -0.00061 0.00000 -0.00014 -0.00104 2.07255 A12 2.03813 -0.00167 0.00000 -0.01815 -0.01895 2.01918 A13 2.09526 0.00011 0.00000 0.00149 0.00075 2.09602 A14 2.08434 -0.00038 0.00000 -0.00555 -0.00584 2.07850 A15 2.08469 -0.00034 0.00000 -0.00577 -0.00606 2.07863 A16 2.10612 0.00061 0.00000 -0.00767 -0.00847 2.09765 A17 2.07554 -0.00067 0.00000 -0.00085 -0.00187 2.07366 A18 2.04030 -0.00170 0.00000 -0.01820 -0.01915 2.02115 D1 3.12286 0.00053 0.00000 0.01218 0.01250 3.13536 D2 -0.22776 -0.00289 0.00000 -0.04191 -0.04168 -0.26945 D3 0.37924 0.00581 0.00000 0.08989 0.08981 0.46905 D4 -2.97139 0.00239 0.00000 0.03580 0.03563 -2.93576 D5 -3.13522 -0.00023 0.00000 -0.00755 -0.00786 3.14011 D6 -0.37590 -0.00588 0.00000 -0.09120 -0.09108 -0.46699 D7 0.21546 0.00319 0.00000 0.04652 0.04630 0.26176 D8 2.97478 -0.00246 0.00000 -0.03713 -0.03692 2.93786 D9 3.12344 0.00043 0.00000 0.01255 0.01284 3.13628 D10 -0.22686 -0.00291 0.00000 -0.04179 -0.04158 -0.26844 D11 0.37939 0.00574 0.00000 0.08973 0.08965 0.46904 D12 -2.97091 0.00240 0.00000 0.03539 0.03523 -2.93568 D13 -3.13286 -0.00015 0.00000 -0.00826 -0.00855 -3.14141 D14 -0.37132 -0.00576 0.00000 -0.09173 -0.09160 -0.46293 D15 0.21748 0.00320 0.00000 0.04606 0.04584 0.26333 D16 2.97902 -0.00241 0.00000 -0.03741 -0.03721 2.94181 Item Value Threshold Converged? Maximum Force 0.005878 0.000450 NO RMS Force 0.002256 0.000300 NO Maximum Displacement 0.065691 0.001800 NO RMS Displacement 0.018390 0.001200 NO Predicted change in Energy=-4.168876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909541 -0.583458 -0.803709 2 6 0 0.311938 -0.863613 -0.213666 3 6 0 1.491193 -0.517525 -0.849882 4 1 0 -1.821644 -0.859191 -0.308608 5 1 0 -0.964443 -0.514889 -1.871980 6 1 0 0.339236 -1.121611 0.829374 7 1 0 2.435825 -0.735366 -0.388222 8 1 0 1.502329 -0.444784 -1.918752 9 6 0 -0.961238 1.448910 -0.513015 10 6 0 0.215947 1.813600 -1.146708 11 6 0 1.437605 1.514121 -0.567846 12 1 0 -1.909126 1.685476 -0.959552 13 1 0 -0.962493 1.348377 0.553269 14 1 0 0.184634 2.101902 -2.181488 15 1 0 2.350746 1.796166 -1.057516 16 1 0 1.492522 1.409338 0.495994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385153 0.000000 3 C 2.402082 1.383904 0.000000 4 H 1.073819 2.135698 3.374108 0.000000 5 H 1.071877 2.121501 2.659857 1.815894 0.000000 6 H 2.125091 1.074821 2.124106 2.456272 3.060229 7 H 3.374489 2.134904 1.073739 4.260014 3.716446 8 H 2.660764 2.121265 1.071400 3.716597 2.468211 9 C 2.053702 2.656755 3.161449 2.471722 2.388159 10 C 2.670254 2.836767 2.673667 3.463813 2.709465 11 C 3.156669 2.654465 2.051828 4.040114 3.404039 12 H 2.484254 3.462272 4.053074 2.628063 2.562530 13 H 2.361394 2.665570 3.386886 2.520780 3.058365 14 H 3.210398 3.561293 3.215846 4.037438 2.874677 15 H 4.044317 3.455900 2.476915 5.002062 4.122476 16 H 3.380882 2.657762 2.350358 4.096011 3.917477 6 7 8 9 10 6 H 0.000000 7 H 2.455079 0.000000 8 H 3.059914 1.816143 0.000000 9 C 3.178178 4.040628 3.410474 0.000000 10 C 3.540559 3.464158 2.711296 1.385759 0.000000 11 C 3.178950 2.467570 2.380429 2.400355 1.384636 12 H 4.016855 5.006545 4.134742 1.074174 2.137142 13 H 2.805633 4.095969 3.924495 1.071014 2.120159 14 H 4.413641 4.041504 2.879402 2.126787 1.074648 15 H 4.014966 2.619895 2.546251 3.374360 2.136732 16 H 2.801234 2.504279 3.044480 2.653413 2.119325 11 12 13 14 15 11 C 0.000000 12 H 3.373930 0.000000 13 H 2.654211 1.816144 0.000000 14 H 2.125856 2.459750 3.059836 0.000000 15 H 1.073850 4.262435 3.711158 2.459436 0.000000 16 H 1.070397 3.710266 2.456439 3.059268 1.816474 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 -0.962563 -1.223974 0.272621 2 6 0 -1.380128 -0.033498 -0.299266 3 6 0 -1.023192 1.177339 0.267887 4 1 0 -1.246986 -2.160998 -0.168032 5 1 0 -0.759455 -1.249237 1.324775 6 1 0 -1.766287 -0.045074 -1.302254 7 1 0 -1.347951 2.097804 -0.179541 8 1 0 -0.819498 1.218237 1.318950 9 6 0 1.017983 -1.176507 -0.268563 10 6 0 1.393151 0.033174 0.293799 11 6 0 0.957813 1.223091 -0.264586 12 1 0 1.359602 -2.099611 0.161582 13 1 0 0.786531 -1.208929 -1.313766 14 1 0 1.808534 0.042123 1.284882 15 1 0 1.247761 2.161349 0.169875 16 1 0 0.719371 1.246585 -1.307823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6102465 4.0432039 2.4948072 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3504392635 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.616477510 A.U. after 12 cycles Convg = 0.9173D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002502149 0.007710505 0.003269795 2 6 -0.000088099 -0.015251836 -0.006242107 3 6 -0.002816700 0.007251254 0.002985991 4 1 -0.000672475 -0.001051366 -0.000645413 5 1 -0.001980769 -0.004684327 -0.000839371 6 1 -0.000017755 0.000285266 0.000370925 7 1 0.000746294 -0.001212618 -0.000772855 8 1 0.002184614 -0.005008411 -0.001259041 9 6 0.002705684 -0.007429695 -0.003925551 10 6 -0.000265038 0.012242640 0.005707664 11 6 -0.002243001 -0.007136660 -0.003514165 12 1 -0.000510881 0.000549864 0.000746452 13 1 -0.002679853 0.006080481 0.001658724 14 1 -0.000026117 -0.000295125 -0.000365689 15 1 0.000649447 0.001006355 0.000798360 16 1 0.002512500 0.006943673 0.002026281 ------------------------------------------------------------------- Cartesian Forces: Max 0.015251836 RMS 0.004373170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003627835 RMS 0.001375433 Search for a saddle point. Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.04744 0.00981 0.01303 0.01422 0.01517 Eigenvalues --- 0.01672 0.01996 0.02106 0.02307 0.02340 Eigenvalues --- 0.02383 0.02888 0.03317 0.03507 0.03577 Eigenvalues --- 0.03825 0.07624 0.10032 0.10161 0.10641 Eigenvalues --- 0.11519 0.11668 0.11799 0.11965 0.14528 Eigenvalues --- 0.14693 0.17533 0.18229 0.25730 0.36613 Eigenvalues --- 0.36787 0.37803 0.38423 0.39021 0.39391 Eigenvalues --- 0.40436 0.40649 0.40775 0.41089 0.43015 Eigenvalues --- 0.45255 0.472871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R4 D13 D5 D1 1 0.37076 -0.36258 -0.19810 -0.19756 -0.19641 D7 D2 D15 R6 D10 1 -0.19449 -0.19243 -0.19047 -0.18774 -0.18634 RFO step: Lambda0=5.736795653D-09 Lambda=-4.60976337D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.685 Iteration 1 RMS(Cart)= 0.01951429 RMS(Int)= 0.00056699 Iteration 2 RMS(Cart)= 0.00045253 RMS(Int)= 0.00034451 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00034451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61756 -0.00133 0.00000 0.00365 0.00381 2.62137 R2 2.02922 0.00030 0.00000 0.00225 0.00214 2.03136 R3 2.02555 0.00024 0.00000 0.00229 0.00232 2.02788 R4 3.88094 -0.00135 0.00000 -0.04031 -0.04000 3.84093 R5 5.04605 0.00013 0.00000 0.00400 0.00382 5.04987 R6 4.69456 -0.00010 0.00000 -0.02968 -0.02953 4.66503 R7 4.46239 0.00050 0.00000 0.03025 0.03003 4.49242 R8 2.61520 -0.00101 0.00000 0.00504 0.00519 2.62039 R9 2.03112 0.00029 0.00000 0.00099 0.00099 2.03210 R10 5.02054 0.00038 0.00000 0.01639 0.01607 5.03661 R11 5.36071 0.00164 0.00000 0.04240 0.04218 5.40290 R12 5.01621 0.00049 0.00000 0.01832 0.01804 5.03425 R13 5.03720 0.00345 0.00000 0.11070 0.11084 5.14804 R14 5.02244 0.00363 0.00000 0.11702 0.11717 5.13961 R15 2.02907 0.00031 0.00000 0.00226 0.00217 2.03124 R16 2.02465 0.00024 0.00000 0.00278 0.00280 2.02745 R17 5.05250 -0.00011 0.00000 -0.00039 -0.00052 5.05197 R18 3.87739 -0.00123 0.00000 -0.03788 -0.03756 3.83983 R19 4.68069 0.00020 0.00000 -0.02032 -0.02020 4.66049 R20 4.44153 0.00117 0.00000 0.04282 0.04261 4.48415 R21 4.67088 0.00042 0.00000 -0.01636 -0.01617 4.65471 R22 4.51297 -0.00030 0.00000 0.00419 0.00413 4.51710 R23 5.12015 0.00238 0.00000 0.06974 0.06974 5.18988 R24 4.66303 0.00046 0.00000 -0.01112 -0.01096 4.65207 R25 5.12361 0.00222 0.00000 0.06679 0.06680 5.19040 R26 4.49836 0.00036 0.00000 0.01417 0.01413 4.51249 R27 2.61871 -0.00122 0.00000 0.00323 0.00340 2.62210 R28 2.02990 0.00032 0.00000 0.00186 0.00177 2.03167 R29 2.02392 0.00012 0.00000 0.00291 0.00299 2.02691 R30 2.61658 -0.00092 0.00000 0.00449 0.00464 2.62123 R31 2.03079 0.00027 0.00000 0.00112 0.00112 2.03192 R32 2.02928 0.00034 0.00000 0.00217 0.00209 2.03137 R33 2.02276 0.00015 0.00000 0.00345 0.00352 2.02628 A1 2.09520 0.00015 0.00000 -0.00898 -0.00945 2.08575 A2 2.07448 -0.00027 0.00000 0.00007 -0.00052 2.07395 A3 2.01799 -0.00106 0.00000 -0.01787 -0.01853 1.99946 A4 2.10020 0.00029 0.00000 0.00104 0.00026 2.10047 A5 2.07639 -0.00039 0.00000 -0.00645 -0.00669 2.06970 A6 2.07661 -0.00038 0.00000 -0.00664 -0.00689 2.06972 A7 2.09586 0.00015 0.00000 -0.00917 -0.00977 2.08608 A8 2.07656 -0.00027 0.00000 -0.00107 -0.00177 2.07479 A9 2.01925 -0.00112 0.00000 -0.01847 -0.01925 1.99999 A10 2.09620 0.00020 0.00000 -0.00926 -0.00970 2.08650 A11 2.07255 -0.00036 0.00000 0.00098 0.00030 2.07285 A12 2.01918 -0.00103 0.00000 -0.01840 -0.01901 2.00017 A13 2.09602 0.00018 0.00000 0.00248 0.00176 2.09777 A14 2.07850 -0.00034 0.00000 -0.00723 -0.00750 2.07101 A15 2.07863 -0.00031 0.00000 -0.00735 -0.00763 2.07100 A16 2.09765 0.00022 0.00000 -0.00975 -0.01033 2.08732 A17 2.07366 -0.00037 0.00000 0.00025 -0.00055 2.07311 A18 2.02115 -0.00108 0.00000 -0.01924 -0.01999 2.00117 D1 3.13536 0.00049 0.00000 0.02034 0.02067 -3.12716 D2 -0.26945 -0.00164 0.00000 -0.03249 -0.03228 -0.30173 D3 0.46905 0.00355 0.00000 0.08753 0.08749 0.55654 D4 -2.93576 0.00142 0.00000 0.03470 0.03454 -2.90122 D5 3.14011 -0.00032 0.00000 -0.01522 -0.01555 3.12456 D6 -0.46699 -0.00357 0.00000 -0.08865 -0.08856 -0.55555 D7 0.26176 0.00180 0.00000 0.03759 0.03738 0.29914 D8 2.93786 -0.00145 0.00000 -0.03584 -0.03564 2.90222 D9 3.13628 0.00043 0.00000 0.02028 0.02056 -3.12634 D10 -0.26844 -0.00165 0.00000 -0.03280 -0.03261 -0.30105 D11 0.46904 0.00351 0.00000 0.08743 0.08739 0.55643 D12 -2.93568 0.00142 0.00000 0.03435 0.03422 -2.90146 D13 -3.14141 -0.00028 0.00000 -0.01617 -0.01646 3.12531 D14 -0.46293 -0.00352 0.00000 -0.09013 -0.09005 -0.55298 D15 0.26333 0.00181 0.00000 0.03689 0.03669 0.30002 D16 2.94181 -0.00143 0.00000 -0.03707 -0.03689 2.90492 Item Value Threshold Converged? Maximum Force 0.003628 0.000450 NO RMS Force 0.001375 0.000300 NO Maximum Displacement 0.065509 0.001800 NO RMS Displacement 0.019615 0.001200 NO Predicted change in Energy=-2.283991D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912461 -0.572573 -0.800449 2 6 0 0.312154 -0.883838 -0.228023 3 6 0 1.492502 -0.505879 -0.849890 4 1 0 -1.819226 -0.860442 -0.300022 5 1 0 -0.987666 -0.529455 -1.870049 6 1 0 0.340962 -1.146453 0.814362 7 1 0 2.433780 -0.740108 -0.386739 8 1 0 1.521592 -0.458737 -1.921339 9 6 0 -0.962845 1.439093 -0.514335 10 6 0 0.216839 1.826309 -1.133788 11 6 0 1.440945 1.505451 -0.565772 12 1 0 -1.905634 1.681019 -0.970943 13 1 0 -0.987792 1.378125 0.556233 14 1 0 0.187061 2.103816 -2.172177 15 1 0 2.349032 1.797123 -1.061592 16 1 0 1.514247 1.444004 0.502211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387170 0.000000 3 C 2.406395 1.386648 0.000000 4 H 1.074951 2.132724 3.375739 0.000000 5 H 1.073107 2.123999 2.681886 1.807215 0.000000 6 H 2.123210 1.075343 2.122761 2.447461 3.058104 7 H 3.375878 2.132404 1.074885 4.255592 3.735088 8 H 2.682157 2.123858 1.072880 3.735117 2.510779 9 C 2.032535 2.665260 3.150277 2.463165 2.390346 10 C 2.672277 2.859089 2.673390 3.472658 2.746368 11 C 3.148297 2.664009 2.031952 4.036928 3.426387 12 H 2.468630 3.471167 4.042833 2.629947 2.556805 13 H 2.377285 2.724224 3.417383 2.536856 3.086375 14 H 3.202130 3.566715 3.203611 4.039427 2.899203 15 H 4.039924 3.468611 2.466227 5.001701 4.147303 16 H 3.413563 2.719764 2.372908 4.131112 3.972622 6 7 8 9 10 6 H 0.000000 7 H 2.446967 0.000000 8 H 3.057924 1.807278 0.000000 9 C 3.185969 4.037606 3.428389 0.000000 10 C 3.556404 3.472666 2.746644 1.387557 0.000000 11 C 3.185487 2.461770 2.387907 2.405256 1.387093 12 H 4.028536 5.003365 4.150625 1.075113 2.133663 13 H 2.864561 4.133191 3.976108 1.072594 2.123246 14 H 4.416712 4.040228 2.900098 2.124283 1.075244 15 H 4.026932 2.626814 2.552004 3.375827 2.133614 16 H 2.860857 2.531031 3.081245 2.677569 2.122714 11 12 13 14 15 11 C 0.000000 12 H 3.375585 0.000000 13 H 2.678408 1.807331 0.000000 14 H 2.123865 2.449712 3.057961 0.000000 15 H 1.074956 4.257214 3.731931 2.449812 0.000000 16 H 1.072259 3.731211 2.503488 3.057634 1.807495 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 0.969965 1.213063 0.263644 2 6 0 1.397047 0.014347 -0.288550 3 6 0 0.995803 -1.193193 0.262489 4 1 0 1.278456 2.141129 -0.182502 5 1 0 0.796222 1.262683 1.321430 6 1 0 1.783385 0.018881 -1.292086 7 1 0 1.321864 -2.114241 -0.185544 8 1 0 0.822094 -1.247962 1.319795 9 6 0 -0.993421 1.192712 -0.261618 10 6 0 -1.403585 -0.014466 0.285922 11 6 0 -0.967536 -1.212405 -0.260730 12 1 0 -1.326395 2.115119 0.179020 13 1 0 -0.805932 1.243851 -1.316459 14 1 0 -1.804258 -0.018512 1.283717 15 1 0 -1.279194 -2.141834 0.180362 16 1 0 -0.775881 -1.259456 -1.314672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6031874 4.0435331 2.4859472 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1254371098 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.618752581 A.U. after 13 cycles Convg = 0.5680D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000920387 0.003142096 0.001340538 2 6 -0.000030283 -0.006770392 -0.002778583 3 6 -0.001059933 0.002953872 0.001254311 4 1 -0.000337719 -0.000319103 -0.000117520 5 1 -0.000889646 -0.001988916 -0.000402975 6 1 -0.000008149 0.000003169 0.000138716 7 1 0.000385097 -0.000369488 -0.000154494 8 1 0.000977115 -0.002084966 -0.000596361 9 6 0.000999421 -0.003053890 -0.001675262 10 6 -0.000105651 0.005294037 0.002533583 11 6 -0.000851204 -0.002946964 -0.001551960 12 1 -0.000257102 0.000124143 0.000166029 13 1 -0.001235707 0.002682206 0.000808883 14 1 -0.000015834 -0.000008874 -0.000131280 15 1 0.000317884 0.000289475 0.000165788 16 1 0.001191325 0.003053593 0.001000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.006770392 RMS 0.001879102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001741495 RMS 0.000595476 Search for a saddle point. Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.04709 0.00985 0.01302 0.01418 0.01513 Eigenvalues --- 0.01659 0.01989 0.02102 0.02292 0.02321 Eigenvalues --- 0.02412 0.02879 0.03299 0.03492 0.03572 Eigenvalues --- 0.03823 0.07499 0.09783 0.09928 0.10573 Eigenvalues --- 0.11451 0.11545 0.11697 0.11889 0.14435 Eigenvalues --- 0.14591 0.17513 0.18210 0.25666 0.36564 Eigenvalues --- 0.36678 0.37767 0.38291 0.38995 0.39368 Eigenvalues --- 0.40435 0.40592 0.40647 0.41043 0.42977 Eigenvalues --- 0.45148 0.472191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R4 D13 D5 D1 1 0.37102 -0.36319 -0.19591 -0.19550 -0.19439 D7 D2 D15 R6 D9 1 -0.19162 -0.18989 -0.18757 -0.18693 -0.18383 RFO step: Lambda0=2.381825244D-09 Lambda=-1.06800846D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01701815 RMS(Int)= 0.00032345 Iteration 2 RMS(Cart)= 0.00029003 RMS(Int)= 0.00016524 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00016524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62137 -0.00037 0.00000 0.00381 0.00392 2.62529 R2 2.03136 0.00023 0.00000 0.00167 0.00159 2.03295 R3 2.02788 0.00020 0.00000 0.00206 0.00208 2.02995 R4 3.84093 -0.00058 0.00000 -0.02423 -0.02404 3.81690 R5 5.04987 0.00011 0.00000 0.00622 0.00612 5.05599 R6 4.66503 -0.00005 0.00000 -0.02258 -0.02248 4.64255 R7 4.49242 0.00017 0.00000 0.02581 0.02571 4.51813 R8 2.62039 -0.00025 0.00000 0.00491 0.00502 2.62541 R9 2.03210 0.00013 0.00000 0.00086 0.00086 2.03296 R10 5.03661 0.00026 0.00000 0.01827 0.01809 5.05470 R11 5.40290 0.00063 0.00000 0.03430 0.03415 5.43704 R12 5.03425 0.00031 0.00000 0.01989 0.01972 5.05397 R13 5.14804 0.00163 0.00000 0.09148 0.09152 5.23956 R14 5.13961 0.00174 0.00000 0.09820 0.09825 5.23785 R15 2.03124 0.00026 0.00000 0.00177 0.00169 2.03293 R16 2.02745 0.00024 0.00000 0.00248 0.00249 2.02994 R17 5.05197 0.00003 0.00000 0.00374 0.00364 5.05562 R18 3.83983 -0.00054 0.00000 -0.02372 -0.02353 3.81630 R19 4.66049 0.00005 0.00000 -0.01823 -0.01814 4.64236 R20 4.48415 0.00043 0.00000 0.03345 0.03334 4.51748 R21 4.65471 0.00015 0.00000 -0.01291 -0.01277 4.64194 R22 4.51710 -0.00019 0.00000 0.00322 0.00320 4.52030 R23 5.18988 0.00109 0.00000 0.05353 0.05351 5.24339 R24 4.65207 0.00016 0.00000 -0.01038 -0.01025 4.64182 R25 5.19040 0.00104 0.00000 0.05238 0.05235 5.24276 R26 4.51249 0.00004 0.00000 0.00772 0.00771 4.52020 R27 2.62210 -0.00037 0.00000 0.00325 0.00338 2.62548 R28 2.03167 0.00022 0.00000 0.00136 0.00130 2.03297 R29 2.02691 0.00018 0.00000 0.00283 0.00288 2.02978 R30 2.62123 -0.00026 0.00000 0.00426 0.00438 2.62561 R31 2.03192 0.00012 0.00000 0.00102 0.00102 2.03294 R32 2.03137 0.00024 0.00000 0.00166 0.00160 2.03297 R33 2.02628 0.00025 0.00000 0.00339 0.00343 2.02971 A1 2.08575 0.00002 0.00000 -0.00761 -0.00777 2.07798 A2 2.07395 -0.00014 0.00000 0.00083 0.00059 2.07454 A3 1.99946 -0.00039 0.00000 -0.01279 -0.01307 1.98639 A4 2.10047 0.00023 0.00000 0.00189 0.00144 2.10190 A5 2.06970 -0.00025 0.00000 -0.00606 -0.00616 2.06354 A6 2.06972 -0.00023 0.00000 -0.00609 -0.00619 2.06353 A7 2.08608 0.00002 0.00000 -0.00785 -0.00806 2.07802 A8 2.07479 -0.00014 0.00000 -0.00002 -0.00030 2.07449 A9 1.99999 -0.00041 0.00000 -0.01345 -0.01379 1.98620 A10 2.08650 0.00003 0.00000 -0.00825 -0.00842 2.07808 A11 2.07285 -0.00017 0.00000 0.00183 0.00154 2.07439 A12 2.00017 -0.00039 0.00000 -0.01336 -0.01362 1.98654 A13 2.09777 0.00024 0.00000 0.00403 0.00365 2.10142 A14 2.07101 -0.00025 0.00000 -0.00712 -0.00724 2.06376 A15 2.07100 -0.00023 0.00000 -0.00711 -0.00724 2.06377 A16 2.08732 0.00002 0.00000 -0.00886 -0.00908 2.07824 A17 2.07311 -0.00015 0.00000 0.00145 0.00111 2.07421 A18 2.00117 -0.00041 0.00000 -0.01439 -0.01471 1.98645 D1 -3.12716 0.00035 0.00000 0.02175 0.02196 -3.10520 D2 -0.30173 -0.00056 0.00000 -0.01575 -0.01564 -0.31738 D3 0.55654 0.00151 0.00000 0.06493 0.06496 0.62150 D4 -2.90122 0.00059 0.00000 0.02744 0.02735 -2.87386 D5 3.12456 -0.00030 0.00000 -0.01857 -0.01879 3.10577 D6 -0.55555 -0.00151 0.00000 -0.06580 -0.06580 -0.62135 D7 0.29914 0.00062 0.00000 0.01893 0.01881 0.31795 D8 2.90222 -0.00059 0.00000 -0.02831 -0.02821 2.87401 D9 -3.12634 0.00033 0.00000 0.02110 0.02127 -3.10507 D10 -0.30105 -0.00058 0.00000 -0.01632 -0.01623 -0.31728 D11 0.55643 0.00150 0.00000 0.06492 0.06494 0.62137 D12 -2.90146 0.00059 0.00000 0.02751 0.02744 -2.87402 D13 3.12531 -0.00028 0.00000 -0.01929 -0.01947 3.10584 D14 -0.55298 -0.00151 0.00000 -0.06785 -0.06786 -0.62084 D15 0.30002 0.00063 0.00000 0.01813 0.01803 0.31805 D16 2.90492 -0.00060 0.00000 -0.03044 -0.03036 2.87456 Item Value Threshold Converged? Maximum Force 0.001741 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.051156 0.001800 NO RMS Displacement 0.017099 0.001200 NO Predicted change in Energy=-5.632737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.915457 -0.565893 -0.798232 2 6 0 0.312093 -0.900828 -0.240615 3 6 0 1.494559 -0.498455 -0.848921 4 1 0 -1.817447 -0.859743 -0.290896 5 1 0 -1.008852 -0.538465 -1.868018 6 1 0 0.341529 -1.170653 0.800379 7 1 0 2.432100 -0.741288 -0.380567 8 1 0 1.541168 -0.466995 -1.921648 9 6 0 -0.965323 1.433260 -0.514411 10 6 0 0.217214 1.836285 -1.122238 11 6 0 1.444565 1.500278 -0.564408 12 1 0 -1.902870 1.676089 -0.982801 13 1 0 -1.011866 1.400617 0.558198 14 1 0 0.188070 2.107329 -2.162910 15 1 0 2.347035 1.794841 -1.070506 16 1 0 1.536971 1.471074 0.505287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389243 0.000000 3 C 2.411492 1.389305 0.000000 4 H 1.075790 2.130529 3.378062 0.000000 5 H 1.074206 2.127121 2.703188 1.801211 0.000000 6 H 2.121628 1.075798 2.121678 2.439001 3.056720 7 H 3.378068 2.130603 1.075782 4.252143 3.754171 8 H 2.703119 2.127137 1.074200 3.754184 2.551586 9 C 2.019815 2.674831 3.145543 2.456407 2.392038 10 C 2.675515 2.877159 2.675317 3.478439 2.774682 11 C 3.145384 2.674443 2.019501 4.035496 3.446031 12 H 2.456732 3.478132 4.035975 2.629919 2.546984 13 H 2.390891 2.772656 3.445088 2.545417 3.105894 14 H 3.197848 3.572059 3.197435 4.041046 2.918871 15 H 4.036217 3.477979 2.456629 4.999752 4.164411 16 H 3.444241 2.771753 2.390549 4.161579 4.018960 6 7 8 9 10 6 H 0.000000 7 H 2.439154 0.000000 8 H 3.056747 1.801090 0.000000 9 C 3.196389 4.035971 3.445836 0.000000 10 C 3.571216 3.478459 2.774348 1.389344 0.000000 11 C 3.195811 2.456347 2.391986 2.411339 1.389412 12 H 4.039926 4.999837 4.163610 1.075802 2.130695 13 H 2.915778 4.162925 4.019403 1.074115 2.127043 14 H 4.421515 4.040673 2.918258 2.121846 1.075784 15 H 4.039359 2.629677 2.547502 3.378121 2.130852 16 H 2.914599 2.545691 3.105825 2.702349 2.126964 11 12 13 14 15 11 C 0.000000 12 H 3.378059 0.000000 13 H 2.702634 1.801237 0.000000 14 H 2.121910 2.439396 3.056750 0.000000 15 H 1.075804 4.252468 3.753706 2.439698 0.000000 16 H 1.074076 3.753524 2.550360 3.056736 1.801153 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 0.975600 1.206633 0.257155 2 6 0 1.410965 0.001221 -0.278973 3 6 0 0.977630 -1.204858 0.257461 4 1 0 1.298191 2.127167 -0.196581 5 1 0 0.821294 1.276723 1.317907 6 1 0 1.800584 0.001430 -1.281738 7 1 0 1.302190 -2.124974 -0.195697 8 1 0 0.823328 -1.274862 1.318214 9 6 0 -0.977673 1.204819 -0.257020 10 6 0 -1.411597 -0.001339 0.278861 11 6 0 -0.975150 -1.206518 -0.257350 12 1 0 -1.302234 2.124941 0.196175 13 1 0 -0.822209 1.274789 -1.317519 14 1 0 -1.802380 -0.001868 1.281159 15 1 0 -1.298291 -2.127526 0.195064 16 1 0 -0.819122 -1.275569 -1.317787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5921541 4.0378736 2.4745690 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8263366277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.619318428 A.U. after 12 cycles Convg = 0.5724D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112142 0.000014886 0.000097442 2 6 -0.000026318 -0.000367230 -0.000352695 3 6 -0.000091967 0.000080485 0.000083030 4 1 -0.000087254 -0.000025904 0.000132963 5 1 0.000002095 -0.000073016 -0.000019227 6 1 0.000003776 -0.000075887 -0.000011360 7 1 0.000096091 -0.000013024 0.000151436 8 1 -0.000005737 -0.000080863 -0.000031156 9 6 0.000146295 -0.000000224 -0.000200846 10 6 -0.000009150 0.000201782 0.000401208 11 6 -0.000129257 -0.000084452 -0.000195228 12 1 -0.000086444 0.000016686 -0.000120649 13 1 -0.000031941 0.000141248 0.000078425 14 1 0.000000605 0.000075738 0.000015457 15 1 0.000069453 0.000016954 -0.000141427 16 1 0.000037612 0.000172820 0.000112627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401208 RMS 0.000131613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000157095 RMS 0.000076370 Search for a saddle point. Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.04683 0.00986 0.01300 0.01414 0.01507 Eigenvalues --- 0.01646 0.01984 0.02099 0.02281 0.02306 Eigenvalues --- 0.02433 0.02871 0.03272 0.03481 0.03568 Eigenvalues --- 0.03821 0.07391 0.09576 0.09739 0.10518 Eigenvalues --- 0.11395 0.11463 0.11633 0.11832 0.14362 Eigenvalues --- 0.14511 0.17494 0.18182 0.25616 0.36532 Eigenvalues --- 0.36599 0.37740 0.38184 0.38983 0.39349 Eigenvalues --- 0.40433 0.40441 0.40645 0.40994 0.42941 Eigenvalues --- 0.45056 0.471491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R4 D13 D5 D1 1 0.37152 -0.36343 -0.19404 -0.19376 -0.19303 D7 D2 R6 D15 D9 1 -0.18965 -0.18787 -0.18596 -0.18554 -0.18244 RFO step: Lambda0=1.496191693D-08 Lambda=-7.45976035D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00213749 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62529 -0.00010 0.00000 0.00023 0.00023 2.62552 R2 2.03295 0.00009 0.00000 0.00027 0.00027 2.03322 R3 2.02995 0.00003 0.00000 0.00013 0.00013 2.03009 R4 3.81690 0.00002 0.00000 0.00088 0.00088 3.81778 R5 5.05599 0.00002 0.00000 0.00218 0.00218 5.05817 R6 4.64255 0.00008 0.00000 0.00077 0.00077 4.64332 R7 4.51813 -0.00003 0.00000 0.00235 0.00235 4.52048 R8 2.62541 -0.00008 0.00000 0.00018 0.00018 2.62558 R9 2.03296 0.00001 0.00000 0.00011 0.00011 2.03308 R10 5.05470 0.00005 0.00000 0.00350 0.00350 5.05820 R11 5.43704 0.00000 0.00000 0.00351 0.00351 5.44055 R12 5.05397 0.00005 0.00000 0.00408 0.00408 5.05804 R13 5.23956 0.00010 0.00000 0.00752 0.00751 5.24708 R14 5.23785 0.00013 0.00000 0.00917 0.00917 5.24702 R15 2.03293 0.00011 0.00000 0.00030 0.00030 2.03323 R16 2.02994 0.00005 0.00000 0.00016 0.00016 2.03010 R17 5.05562 0.00001 0.00000 0.00246 0.00246 5.05808 R18 3.81630 -0.00001 0.00000 0.00106 0.00106 3.81737 R19 4.64236 0.00007 0.00000 0.00058 0.00059 4.64294 R20 4.51748 -0.00003 0.00000 0.00264 0.00264 4.52012 R21 4.64194 0.00009 0.00000 0.00129 0.00129 4.64323 R22 4.52030 -0.00006 0.00000 0.00023 0.00023 4.52053 R23 5.24339 0.00006 0.00000 0.00372 0.00372 5.24711 R24 4.64182 0.00007 0.00000 0.00100 0.00100 4.64283 R25 5.24276 0.00007 0.00000 0.00446 0.00446 5.24721 R26 4.52020 -0.00007 0.00000 0.00007 0.00007 4.52027 R27 2.62548 -0.00016 0.00000 0.00005 0.00005 2.62553 R28 2.03297 0.00009 0.00000 0.00025 0.00025 2.03322 R29 2.02978 0.00006 0.00000 0.00029 0.00029 2.03008 R30 2.62561 -0.00014 0.00000 0.00000 0.00000 2.62561 R31 2.03294 0.00000 0.00000 0.00014 0.00014 2.03307 R32 2.03297 0.00009 0.00000 0.00026 0.00026 2.03323 R33 2.02971 0.00009 0.00000 0.00037 0.00037 2.03008 A1 2.07798 -0.00002 0.00000 -0.00073 -0.00073 2.07724 A2 2.07454 -0.00005 0.00000 0.00012 0.00012 2.07466 A3 1.98639 0.00006 0.00000 -0.00006 -0.00006 1.98633 A4 2.10190 0.00009 0.00000 0.00106 0.00106 2.10296 A5 2.06354 -0.00005 0.00000 -0.00066 -0.00066 2.06288 A6 2.06353 -0.00006 0.00000 -0.00063 -0.00063 2.06290 A7 2.07802 -0.00004 0.00000 -0.00078 -0.00078 2.07724 A8 2.07449 -0.00006 0.00000 0.00014 0.00014 2.07463 A9 1.98620 0.00008 0.00000 0.00010 0.00010 1.98630 A10 2.07808 -0.00002 0.00000 -0.00088 -0.00088 2.07721 A11 2.07439 -0.00004 0.00000 0.00026 0.00026 2.07465 A12 1.98654 0.00006 0.00000 -0.00017 -0.00017 1.98637 A13 2.10142 0.00012 0.00000 0.00156 0.00156 2.10298 A14 2.06376 -0.00007 0.00000 -0.00088 -0.00088 2.06288 A15 2.06377 -0.00007 0.00000 -0.00087 -0.00087 2.06290 A16 2.07824 -0.00005 0.00000 -0.00105 -0.00105 2.07719 A17 2.07421 -0.00004 0.00000 0.00041 0.00041 2.07463 A18 1.98645 0.00007 0.00000 -0.00011 -0.00011 1.98635 D1 -3.10520 0.00012 0.00000 0.00222 0.00223 -3.10297 D2 -0.31738 0.00004 0.00000 0.00136 0.00136 -0.31601 D3 0.62150 0.00011 0.00000 0.00348 0.00348 0.62498 D4 -2.87386 0.00003 0.00000 0.00262 0.00262 -2.87124 D5 3.10577 -0.00013 0.00000 -0.00278 -0.00279 3.10299 D6 -0.62135 -0.00012 0.00000 -0.00375 -0.00375 -0.62510 D7 0.31795 -0.00004 0.00000 -0.00192 -0.00192 0.31603 D8 2.87401 -0.00004 0.00000 -0.00288 -0.00288 2.87113 D9 -3.10507 0.00012 0.00000 0.00209 0.00209 -3.10298 D10 -0.31728 0.00004 0.00000 0.00130 0.00130 -0.31598 D11 0.62137 0.00012 0.00000 0.00359 0.00360 0.62497 D12 -2.87402 0.00004 0.00000 0.00281 0.00281 -2.87121 D13 3.10584 -0.00012 0.00000 -0.00280 -0.00280 3.10304 D14 -0.62084 -0.00013 0.00000 -0.00419 -0.00419 -0.62503 D15 0.31805 -0.00004 0.00000 -0.00201 -0.00201 0.31604 D16 2.87456 -0.00005 0.00000 -0.00340 -0.00340 2.87116 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.007615 0.001800 NO RMS Displacement 0.002138 0.001200 NO Predicted change in Energy=-3.723410D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.915921 -0.566147 -0.797952 2 6 0 0.311999 -0.902568 -0.241743 3 6 0 1.495024 -0.498754 -0.848220 4 1 0 -1.817353 -0.860291 -0.289490 5 1 0 -1.010688 -0.538612 -1.867685 6 1 0 0.341278 -1.174683 0.798721 7 1 0 2.431861 -0.741536 -0.378074 8 1 0 1.543489 -0.467328 -1.920950 9 6 0 -0.965846 1.433527 -0.514507 10 6 0 0.217153 1.837247 -1.121035 11 6 0 1.445126 1.500719 -0.564894 12 1 0 -1.902671 1.676397 -0.984620 13 1 0 -1.014231 1.401967 0.558209 14 1 0 0.187808 2.109421 -2.161481 15 1 0 2.346521 1.794886 -1.073421 16 1 0 1.539942 1.473209 0.504832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389365 0.000000 3 C 2.412410 1.389399 0.000000 4 H 1.075934 2.130307 3.378570 0.000000 5 H 1.074275 2.127358 2.705456 1.801357 0.000000 6 H 2.121375 1.075857 2.121421 2.437773 3.056488 7 H 3.378565 2.130336 1.075939 4.251796 3.756496 8 H 2.705473 2.127378 1.074284 3.756506 2.555726 9 C 2.020280 2.676682 3.146579 2.457091 2.392161 10 C 2.676667 2.879017 2.676618 3.479569 2.776651 11 C 3.146553 2.676600 2.020063 4.036581 3.447776 12 H 2.457138 3.479611 4.036610 2.631591 2.545919 13 H 2.392136 2.776633 3.447774 2.545862 3.106577 14 H 3.199390 3.573918 3.199381 4.042797 2.921436 15 H 4.036569 3.479544 2.456939 5.000236 4.164964 16 H 3.447823 2.776604 2.391946 4.165045 4.022682 6 7 8 9 10 6 H 0.000000 7 H 2.437826 0.000000 8 H 3.056513 1.801350 0.000000 9 C 3.199360 4.036574 3.447911 0.000000 10 C 3.573877 3.479518 2.776706 1.389372 0.000000 11 C 3.199328 2.456878 2.392023 2.412435 1.389411 12 H 4.042805 5.000247 4.165128 1.075933 2.130291 13 H 2.921366 4.164946 4.022738 1.074270 2.127354 14 H 4.423990 4.042804 2.921534 2.121385 1.075857 15 H 4.042803 2.631392 2.545737 3.378571 2.130321 16 H 2.921386 2.545611 3.106463 2.705476 2.127378 11 12 13 14 15 11 C 0.000000 12 H 3.378577 0.000000 13 H 2.705467 1.801377 0.000000 14 H 2.121428 2.437748 3.056485 0.000000 15 H 1.075940 4.251772 3.756495 2.437796 0.000000 16 H 1.074272 3.756506 2.555724 3.056510 1.801369 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 -0.976784 -1.206323 0.256836 2 6 0 -1.412459 -0.000195 -0.277745 3 6 0 -0.977015 1.206087 0.256765 4 1 0 -1.300502 -2.126065 -0.198045 5 1 0 -0.822496 -1.277927 1.317560 6 1 0 -1.804186 -0.000283 -1.279752 7 1 0 -1.300934 2.125731 -0.198180 8 1 0 -0.822852 1.277799 1.317508 9 6 0 0.977103 -1.206089 -0.256833 10 6 0 1.412462 0.000166 0.277737 11 6 0 0.976685 1.206346 -0.256764 12 1 0 1.301107 -2.125720 0.198067 13 1 0 0.822807 -1.277725 -1.317549 14 1 0 1.804246 0.000190 1.279721 15 1 0 1.300435 2.126052 0.198179 16 1 0 0.822422 1.277999 -1.317485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903783 4.0342255 2.4718189 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7599615105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.619322381 A.U. after 13 cycles Convg = 0.4599D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113517 -0.000040834 -0.000029961 2 6 -0.000021367 0.000033842 -0.000074544 3 6 -0.000093861 0.000003616 -0.000036941 4 1 -0.000024201 -0.000003930 0.000046734 5 1 0.000010718 -0.000001436 0.000022434 6 1 0.000002193 -0.000005747 -0.000011169 7 1 0.000022855 -0.000010083 0.000043664 8 1 -0.000010760 -0.000010278 0.000026490 9 6 0.000127448 0.000048036 0.000015734 10 6 -0.000011313 -0.000036622 0.000084788 11 6 -0.000107868 -0.000006410 0.000023936 12 1 -0.000029207 -0.000000653 -0.000042510 13 1 0.000006269 0.000003388 -0.000020410 14 1 0.000001969 0.000005282 0.000010849 15 1 0.000022555 0.000006548 -0.000040609 16 1 -0.000008947 0.000015282 -0.000018482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127448 RMS 0.000042244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101521 RMS 0.000028308 Search for a saddle point. Step number 9 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 Eigenvalues --- -0.04678 0.00970 0.01297 0.01415 0.01494 Eigenvalues --- 0.01596 0.01987 0.02099 0.02281 0.02306 Eigenvalues --- 0.02437 0.02874 0.03300 0.03481 0.03576 Eigenvalues --- 0.03825 0.07379 0.09567 0.09732 0.10514 Eigenvalues --- 0.11392 0.11459 0.11632 0.11785 0.14360 Eigenvalues --- 0.14509 0.17492 0.18182 0.25615 0.36531 Eigenvalues --- 0.36597 0.37661 0.38181 0.38984 0.39348 Eigenvalues --- 0.40431 0.40437 0.40644 0.40994 0.42938 Eigenvalues --- 0.45050 0.470811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R4 D1 D13 D5 1 0.37050 -0.36462 -0.19498 -0.19151 -0.19127 D2 D7 R6 D9 D15 1 -0.18906 -0.18791 -0.18633 -0.18421 -0.18365 RFO step: Lambda0=1.264463539D-08 Lambda=-1.87701041D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020037 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62552 -0.00010 0.00000 -0.00014 -0.00014 2.62537 R2 2.03322 0.00003 0.00000 0.00009 0.00009 2.03332 R3 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03003 R4 3.81778 0.00003 0.00000 0.00015 0.00015 3.81792 R5 5.05817 -0.00002 0.00000 0.00009 0.00009 5.05826 R6 4.64332 0.00002 0.00000 -0.00025 -0.00025 4.64307 R7 4.52048 0.00000 0.00000 0.00031 0.00031 4.52079 R8 2.62558 -0.00008 0.00000 -0.00023 -0.00023 2.62536 R9 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R10 5.05820 -0.00002 0.00000 0.00006 0.00006 5.05826 R11 5.44055 0.00000 0.00000 0.00007 0.00007 5.44063 R12 5.05804 -0.00002 0.00000 0.00031 0.00031 5.05835 R13 5.24708 -0.00001 0.00000 0.00044 0.00044 5.24751 R14 5.24702 -0.00001 0.00000 0.00067 0.00067 5.24770 R15 2.03323 0.00003 0.00000 0.00009 0.00009 2.03332 R16 2.03010 -0.00003 0.00000 -0.00007 -0.00007 2.03003 R17 5.05808 -0.00002 0.00000 0.00028 0.00028 5.05835 R18 3.81737 0.00002 0.00000 0.00060 0.00060 3.81796 R19 4.64294 0.00001 0.00000 0.00018 0.00018 4.64312 R20 4.52012 0.00001 0.00000 0.00061 0.00061 4.52073 R21 4.64323 0.00002 0.00000 -0.00010 -0.00010 4.64313 R22 4.52053 0.00000 0.00000 0.00022 0.00022 4.52075 R23 5.24711 -0.00001 0.00000 0.00035 0.00035 5.24746 R24 4.64283 0.00002 0.00000 0.00033 0.00033 4.64315 R25 5.24721 -0.00001 0.00000 0.00047 0.00047 5.24768 R26 4.52027 0.00001 0.00000 0.00046 0.00046 4.52073 R27 2.62553 -0.00010 0.00000 -0.00016 -0.00016 2.62537 R28 2.03322 0.00003 0.00000 0.00010 0.00010 2.03332 R29 2.03008 -0.00002 0.00000 -0.00004 -0.00004 2.03004 R30 2.62561 -0.00008 0.00000 -0.00025 -0.00025 2.62535 R31 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R32 2.03323 0.00003 0.00000 0.00010 0.00010 2.03333 R33 2.03008 -0.00002 0.00000 -0.00005 -0.00005 2.03003 A1 2.07724 -0.00002 0.00000 -0.00013 -0.00013 2.07711 A2 2.07466 0.00000 0.00000 0.00004 0.00004 2.07470 A3 1.98633 0.00002 0.00000 0.00015 0.00015 1.98648 A4 2.10296 -0.00001 0.00000 0.00010 0.00010 2.10306 A5 2.06288 0.00000 0.00000 -0.00002 -0.00002 2.06285 A6 2.06290 0.00000 0.00000 -0.00005 -0.00005 2.06285 A7 2.07724 -0.00002 0.00000 -0.00016 -0.00016 2.07708 A8 2.07463 0.00000 0.00000 0.00009 0.00009 2.07472 A9 1.98630 0.00002 0.00000 0.00019 0.00019 1.98649 A10 2.07721 -0.00001 0.00000 -0.00009 -0.00009 2.07711 A11 2.07465 0.00001 0.00000 0.00006 0.00006 2.07471 A12 1.98637 0.00001 0.00000 0.00010 0.00010 1.98647 A13 2.10298 -0.00001 0.00000 0.00010 0.00010 2.10307 A14 2.06288 0.00000 0.00000 -0.00004 -0.00004 2.06284 A15 2.06290 0.00000 0.00000 -0.00006 -0.00006 2.06284 A16 2.07719 -0.00002 0.00000 -0.00010 -0.00010 2.07709 A17 2.07463 0.00000 0.00000 0.00010 0.00010 2.07473 A18 1.98635 0.00002 0.00000 0.00014 0.00014 1.98648 D1 -3.10297 0.00004 0.00000 0.00026 0.00026 -3.10271 D2 -0.31601 0.00001 0.00000 0.00032 0.00032 -0.31570 D3 0.62498 0.00002 0.00000 0.00011 0.00011 0.62510 D4 -2.87124 0.00000 0.00000 0.00017 0.00017 -2.87108 D5 3.10299 -0.00003 0.00000 -0.00036 -0.00036 3.10262 D6 -0.62510 -0.00002 0.00000 -0.00007 -0.00007 -0.62517 D7 0.31603 -0.00001 0.00000 -0.00042 -0.00042 0.31561 D8 2.87113 0.00000 0.00000 -0.00013 -0.00013 2.87100 D9 -3.10298 0.00004 0.00000 0.00033 0.00033 -3.10265 D10 -0.31598 0.00001 0.00000 0.00031 0.00031 -0.31567 D11 0.62497 0.00002 0.00000 0.00017 0.00017 0.62514 D12 -2.87121 0.00000 0.00000 0.00015 0.00015 -2.87106 D13 3.10304 -0.00003 0.00000 -0.00046 -0.00046 3.10258 D14 -0.62503 -0.00003 0.00000 -0.00017 -0.00017 -0.62519 D15 0.31604 0.00000 0.00000 -0.00044 -0.00044 0.31560 D16 2.87116 0.00000 0.00000 -0.00015 -0.00015 2.87101 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000583 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-8.752710D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.0759 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0203 -DE/DX = 0.0 ! ! R5 R(1,10) 2.6767 -DE/DX = 0.0 ! ! R6 R(1,12) 2.4571 -DE/DX = 0.0 ! ! R7 R(1,13) 2.3921 -DE/DX = 0.0 ! ! R8 R(2,3) 1.3894 -DE/DX = -0.0001 ! ! R9 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6767 -DE/DX = 0.0 ! ! R11 R(2,10) 2.879 -DE/DX = 0.0 ! ! R12 R(2,11) 2.6766 -DE/DX = 0.0 ! ! R13 R(2,13) 2.7766 -DE/DX = 0.0 ! ! R14 R(2,16) 2.7766 -DE/DX = 0.0 ! ! R15 R(3,7) 1.0759 -DE/DX = 0.0 ! ! R16 R(3,8) 1.0743 -DE/DX = 0.0 ! ! R17 R(3,10) 2.6766 -DE/DX = 0.0 ! ! R18 R(3,11) 2.0201 -DE/DX = 0.0 ! ! R19 R(3,15) 2.4569 -DE/DX = 0.0 ! ! R20 R(3,16) 2.3919 -DE/DX = 0.0 ! ! R21 R(4,9) 2.4571 -DE/DX = 0.0 ! ! R22 R(5,9) 2.3922 -DE/DX = 0.0 ! ! R23 R(5,10) 2.7767 -DE/DX = 0.0 ! ! R24 R(7,11) 2.4569 -DE/DX = 0.0 ! ! R25 R(8,10) 2.7767 -DE/DX = 0.0 ! ! R26 R(8,11) 2.392 -DE/DX = 0.0 ! ! R27 R(9,10) 1.3894 -DE/DX = -0.0001 ! ! R28 R(9,12) 1.0759 -DE/DX = 0.0 ! ! R29 R(9,13) 1.0743 -DE/DX = 0.0 ! ! R30 R(10,11) 1.3894 -DE/DX = -0.0001 ! ! R31 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R32 R(11,15) 1.0759 -DE/DX = 0.0 ! ! R33 R(11,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.0173 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.8692 -DE/DX = 0.0 ! ! A3 A(4,1,5) 113.8084 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.491 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.1941 -DE/DX = 0.0 ! ! A6 A(3,2,6) 118.1955 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.0168 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.8676 -DE/DX = 0.0 ! ! A9 A(7,3,8) 113.8067 -DE/DX = 0.0 ! ! A10 A(10,9,12) 119.0152 -DE/DX = 0.0 ! ! A11 A(10,9,13) 118.8686 -DE/DX = 0.0 ! ! A12 A(12,9,13) 113.8108 -DE/DX = 0.0 ! ! A13 A(9,10,11) 120.4916 -DE/DX = 0.0 ! ! A14 A(9,10,14) 118.1945 -DE/DX = 0.0 ! ! A15 A(11,10,14) 118.1953 -DE/DX = 0.0 ! ! A16 A(10,11,15) 119.0143 -DE/DX = 0.0 ! ! A17 A(10,11,16) 118.8675 -DE/DX = 0.0 ! ! A18 A(15,11,16) 113.8093 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -177.7871 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -18.1063 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 35.809 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -164.5102 -DE/DX = 0.0 ! ! D5 D(1,2,3,7) 177.7879 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -35.8156 -DE/DX = 0.0 ! ! D7 D(6,2,3,7) 18.1074 -DE/DX = 0.0 ! ! D8 D(6,2,3,8) 164.5038 -DE/DX = 0.0 ! ! D9 D(12,9,10,11) -177.7876 -DE/DX = 0.0 ! ! D10 D(12,9,10,14) -18.1042 -DE/DX = 0.0 ! ! D11 D(13,9,10,11) 35.8081 -DE/DX = 0.0 ! ! D12 D(13,9,10,14) -164.5085 -DE/DX = 0.0 ! ! D13 D(9,10,11,15) 177.7911 -DE/DX = 0.0 ! ! D14 D(9,10,11,16) -35.8114 -DE/DX = 0.0 ! ! D15 D(14,10,11,15) 18.1079 -DE/DX = 0.0 ! ! D16 D(14,10,11,16) 164.5053 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.915921 -0.566147 -0.797952 2 6 0 0.311999 -0.902568 -0.241743 3 6 0 1.495024 -0.498754 -0.848220 4 1 0 -1.817353 -0.860291 -0.289490 5 1 0 -1.010688 -0.538612 -1.867685 6 1 0 0.341278 -1.174683 0.798721 7 1 0 2.431861 -0.741536 -0.378074 8 1 0 1.543489 -0.467328 -1.920950 9 6 0 -0.965846 1.433527 -0.514507 10 6 0 0.217153 1.837247 -1.121035 11 6 0 1.445126 1.500719 -0.564894 12 1 0 -1.902671 1.676397 -0.984620 13 1 0 -1.014231 1.401967 0.558209 14 1 0 0.187808 2.109421 -2.161481 15 1 0 2.346521 1.794886 -1.073421 16 1 0 1.539942 1.473209 0.504832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389365 0.000000 3 C 2.412410 1.389399 0.000000 4 H 1.075934 2.130307 3.378570 0.000000 5 H 1.074275 2.127358 2.705456 1.801357 0.000000 6 H 2.121375 1.075857 2.121421 2.437773 3.056488 7 H 3.378565 2.130336 1.075939 4.251796 3.756496 8 H 2.705473 2.127378 1.074284 3.756506 2.555726 9 C 2.020280 2.676682 3.146579 2.457091 2.392161 10 C 2.676667 2.879017 2.676618 3.479569 2.776651 11 C 3.146553 2.676600 2.020063 4.036581 3.447776 12 H 2.457138 3.479611 4.036610 2.631591 2.545919 13 H 2.392136 2.776633 3.447774 2.545862 3.106577 14 H 3.199390 3.573918 3.199381 4.042797 2.921436 15 H 4.036569 3.479544 2.456939 5.000236 4.164964 16 H 3.447823 2.776604 2.391946 4.165045 4.022682 6 7 8 9 10 6 H 0.000000 7 H 2.437826 0.000000 8 H 3.056513 1.801350 0.000000 9 C 3.199360 4.036574 3.447911 0.000000 10 C 3.573877 3.479518 2.776706 1.389372 0.000000 11 C 3.199328 2.456878 2.392023 2.412435 1.389411 12 H 4.042805 5.000247 4.165128 1.075933 2.130291 13 H 2.921366 4.164946 4.022738 1.074270 2.127354 14 H 4.423990 4.042804 2.921534 2.121385 1.075857 15 H 4.042803 2.631392 2.545737 3.378571 2.130321 16 H 2.921386 2.545611 3.106463 2.705476 2.127378 11 12 13 14 15 11 C 0.000000 12 H 3.378577 0.000000 13 H 2.705467 1.801377 0.000000 14 H 2.121428 2.437748 3.056485 0.000000 15 H 1.075940 4.251772 3.756495 2.437796 0.000000 16 H 1.074272 3.756506 2.555724 3.056510 1.801369 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 -0.976784 -1.206323 0.256836 2 6 0 -1.412459 -0.000195 -0.277745 3 6 0 -0.977015 1.206087 0.256765 4 1 0 -1.300502 -2.126065 -0.198045 5 1 0 -0.822496 -1.277927 1.317560 6 1 0 -1.804186 -0.000283 -1.279752 7 1 0 -1.300934 2.125731 -0.198180 8 1 0 -0.822852 1.277799 1.317508 9 6 0 0.977103 -1.206089 -0.256833 10 6 0 1.412462 0.000166 0.277737 11 6 0 0.976685 1.206346 -0.256764 12 1 0 1.301107 -2.125720 0.198067 13 1 0 0.822807 -1.277725 -1.317549 14 1 0 1.804246 0.000190 1.279721 15 1 0 1.300435 2.126052 0.198179 16 1 0 0.822422 1.277999 -1.317485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903783 4.0342255 2.4718189 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15038 Alpha occ. eigenvalues -- -11.15036 -1.10052 -1.03220 -0.95524 -0.87200 Alpha occ. eigenvalues -- -0.76462 -0.74767 -0.65470 -0.63082 -0.60680 Alpha occ. eigenvalues -- -0.57217 -0.52888 -0.50793 -0.50752 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33718 -0.28100 Alpha virt. eigenvalues -- 0.14407 0.20686 0.28006 0.28802 0.30971 Alpha virt. eigenvalues -- 0.32782 0.33093 0.34110 0.37759 0.38018 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41863 0.53025 0.53978 Alpha virt. eigenvalues -- 0.57307 0.57347 0.87997 0.88841 0.89371 Alpha virt. eigenvalues -- 0.93610 0.97947 0.98264 1.06955 1.07129 Alpha virt. eigenvalues -- 1.07486 1.09161 1.12130 1.14704 1.20021 Alpha virt. eigenvalues -- 1.26121 1.28937 1.29572 1.31544 1.33181 Alpha virt. eigenvalues -- 1.34291 1.38375 1.40630 1.41958 1.43381 Alpha virt. eigenvalues -- 1.45980 1.48863 1.61260 1.62733 1.67665 Alpha virt. eigenvalues -- 1.77707 1.95852 2.00064 2.28230 2.30827 Alpha virt. eigenvalues -- 2.75426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373193 0.438526 -0.112855 0.387634 0.397075 -0.042370 2 C 0.438526 5.303747 0.438424 -0.044454 -0.049722 0.407673 3 C -0.112855 0.438424 5.373245 0.003384 0.000552 -0.042366 4 H 0.387634 -0.044454 0.003384 0.471726 -0.024091 -0.002375 5 H 0.397075 -0.049722 0.000552 -0.024091 0.474430 0.002274 6 H -0.042370 0.407673 -0.042366 -0.002375 0.002274 0.468732 7 H 0.003384 -0.044450 0.387631 -0.000062 -0.000042 -0.002375 8 H 0.000552 -0.049718 0.397069 -0.000042 0.001856 0.002273 9 C 0.093229 -0.055836 -0.018435 -0.010544 -0.021015 0.000216 10 C -0.055835 -0.052678 -0.055850 0.001083 -0.006394 0.000010 11 C -0.018436 -0.055857 0.093354 0.000187 0.000461 0.000217 12 H -0.010542 0.001083 0.000187 -0.000292 -0.000563 -0.000016 13 H -0.021016 -0.006395 0.000461 -0.000563 0.000960 0.000398 14 H 0.000216 0.000010 0.000216 -0.000016 0.000398 0.000004 15 H 0.000187 0.001084 -0.010556 0.000000 -0.000011 -0.000016 16 H 0.000461 -0.006394 -0.021032 -0.000011 -0.000005 0.000398 7 8 9 10 11 12 1 C 0.003384 0.000552 0.093229 -0.055835 -0.018436 -0.010542 2 C -0.044450 -0.049718 -0.055836 -0.052678 -0.055857 0.001083 3 C 0.387631 0.397069 -0.018435 -0.055850 0.093354 0.000187 4 H -0.000062 -0.000042 -0.010544 0.001083 0.000187 -0.000292 5 H -0.000042 0.001856 -0.021015 -0.006394 0.000461 -0.000563 6 H -0.002375 0.002273 0.000216 0.000010 0.000217 -0.000016 7 H 0.471734 -0.024089 0.000187 0.001084 -0.010559 0.000000 8 H -0.024089 0.474438 0.000461 -0.006393 -0.021027 -0.000011 9 C 0.000187 0.000461 5.373200 0.438520 -0.112846 0.387635 10 C 0.001084 -0.006393 0.438520 5.303740 0.438422 -0.044458 11 C -0.010559 -0.021027 -0.112846 0.438422 5.373251 0.003384 12 H 0.000000 -0.000011 0.387635 -0.044458 0.003384 0.471725 13 H -0.000011 -0.000005 0.397076 -0.049723 0.000552 -0.024088 14 H -0.000016 0.000398 -0.042369 0.407672 -0.042366 -0.002375 15 H -0.000292 -0.000563 0.003384 -0.044452 0.387632 -0.000062 16 H -0.000564 0.000961 0.000553 -0.049718 0.397071 -0.000042 13 14 15 16 1 C -0.021016 0.000216 0.000187 0.000461 2 C -0.006395 0.000010 0.001084 -0.006394 3 C 0.000461 0.000216 -0.010556 -0.021032 4 H -0.000563 -0.000016 0.000000 -0.000011 5 H 0.000960 0.000398 -0.000011 -0.000005 6 H 0.000398 0.000004 -0.000016 0.000398 7 H -0.000011 -0.000016 -0.000292 -0.000564 8 H -0.000005 0.000398 -0.000563 0.000961 9 C 0.397076 -0.042369 0.003384 0.000553 10 C -0.049723 0.407672 -0.044452 -0.049718 11 C 0.000552 -0.042366 0.387632 0.397071 12 H -0.024088 -0.002375 -0.000062 -0.000042 13 H 0.474425 0.002274 -0.000042 0.001855 14 H 0.002274 0.468729 -0.002375 0.002273 15 H -0.000042 -0.002375 0.471732 -0.024086 16 H 0.001855 0.002273 -0.024086 0.474434 Mulliken atomic charges: 1 1 C -0.433403 2 C -0.225044 3 C -0.433429 4 H 0.218437 5 H 0.223837 6 H 0.207324 7 H 0.218440 8 H 0.223839 9 C -0.433414 10 C -0.225032 11 C -0.433439 12 H 0.218435 13 H 0.223841 14 H 0.207326 15 H 0.218437 16 H 0.223845 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008870 2 C -0.017720 3 C 0.008850 9 C 0.008862 10 C -0.017706 11 C 0.008844 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8658 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3764 YY= -35.6402 ZZ= -36.8778 XY= -0.0012 XZ= 2.0255 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4116 YY= 3.3246 ZZ= 2.0870 XY= -0.0012 XZ= 2.0255 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0011 YYY= -0.0009 ZZZ= -0.0001 XYY= 0.0001 XXY= -0.0006 XXZ= 0.0007 XZZ= -0.0002 YZZ= -0.0001 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5959 YYYY= -308.2079 ZZZZ= -86.5067 XXXY= -0.0079 XXXZ= 13.2346 YYYX= -0.0024 YYYZ= 0.0015 ZZZX= 2.6577 ZZZY= 0.0005 XXYY= -111.4681 XXZZ= -73.4589 YYZZ= -68.8355 XXYZ= 0.0008 YYXZ= 4.0208 ZZXY= -0.0005 N-N= 2.317599615105D+02 E-N=-1.001860001415D+03 KE= 2.312259516122D+02 1|1|UNPC-CH-LAPTOP-27-0|FTS|RHF|3-21G|C6H10|CAS07|11-Feb-2010|0||# opt =(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Requi red||0,1|C,-0.9159210233,-0.5661474854,-0.7979524853|C,0.3119986638,-0 .9025675455,-0.2417427021|C,1.4950239392,-0.498754082,-0.8482202212|H, -1.8173534235,-0.8602909378,-0.2894901436|H,-1.0106881849,-0.538611746 1,-1.8676850128|H,0.3412782182,-1.1746831742,0.7987210959|H,2.43186070 43,-0.7415358468,-0.3780736991|H,1.543488529,-0.4673280534,-1.92095006 38|C,-0.9658464406,1.4335269164,-0.5145071346|C,0.2171533224,1.8372474 074,-1.1210347168|C,1.4451262378,1.5007186182,-0.5648936838|H,-1.90267 12196,1.6763973933,-0.9846198039|H,-1.0142311133,1.4019671962,0.558208 8458|H,0.1878084718,2.109420826,-2.1614807497|H,2.3465211845,1.7948859 228,-1.0734208146|H,1.5399418143,1.473208601,0.5048321396||Version=IA3 2W-G09RevA.02|State=1-A|HF=-231.6193224|RMSD=4.599e-009|RMSF=4.224e-00 5|Dipole=-0.0000214,0.0000298,-0.000011|Quadrupole=2.467191,-4.2911227 ,1.8239317,0.1715818,0.0094496,-0.822764|PG=C01 [X(C6H10)]||@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 16:35:25 2010. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\cas07\My Documents\Mod3Physical\chair and boat\OPT_TS_Guess.chk Charge = 0 Multiplicity = 1 C,0,-0.9159210233,-0.5661474854,-0.7979524853 C,0,0.3119986638,-0.9025675455,-0.2417427021 C,0,1.4950239392,-0.498754082,-0.8482202212 H,0,-1.8173534235,-0.8602909378,-0.2894901436 H,0,-1.0106881849,-0.5386117461,-1.8676850128 H,0,0.3412782182,-1.1746831742,0.7987210959 H,0,2.4318607043,-0.7415358468,-0.3780736991 H,0,1.543488529,-0.4673280534,-1.9209500638 C,0,-0.9658464406,1.4335269164,-0.5145071346 C,0,0.2171533224,1.8372474074,-1.1210347168 C,0,1.4451262378,1.5007186182,-0.5648936838 H,0,-1.9026712196,1.6763973933,-0.9846198039 H,0,-1.0142311133,1.4019671962,0.5582088458 H,0,0.1878084718,2.109420826,-2.1614807497 H,0,2.3465211845,1.7948859228,-1.0734208146 H,0,1.5399418143,1.473208601,0.5048321396 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0759 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0203 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.6767 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.4571 calculate D2E/DX2 analytically ! ! R7 R(1,13) 2.3921 calculate D2E/DX2 analytically ! ! R8 R(2,3) 1.3894 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6767 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.879 calculate D2E/DX2 analytically ! ! R12 R(2,11) 2.6766 calculate D2E/DX2 analytically ! ! R13 R(2,13) 2.7766 calculate D2E/DX2 analytically ! ! R14 R(2,16) 2.7766 calculate D2E/DX2 analytically ! ! R15 R(3,7) 1.0759 calculate D2E/DX2 analytically ! ! R16 R(3,8) 1.0743 calculate D2E/DX2 analytically ! ! R17 R(3,10) 2.6766 calculate D2E/DX2 analytically ! ! R18 R(3,11) 2.0201 calculate D2E/DX2 analytically ! ! R19 R(3,15) 2.4569 calculate D2E/DX2 analytically ! ! R20 R(3,16) 2.3919 calculate D2E/DX2 analytically ! ! R21 R(4,9) 2.4571 calculate D2E/DX2 analytically ! ! R22 R(5,9) 2.3922 calculate D2E/DX2 analytically ! ! R23 R(5,10) 2.7767 calculate D2E/DX2 analytically ! ! R24 R(7,11) 2.4569 calculate D2E/DX2 analytically ! ! R25 R(8,10) 2.7767 calculate D2E/DX2 analytically ! ! R26 R(8,11) 2.392 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.3894 calculate D2E/DX2 analytically ! ! R28 R(9,12) 1.0759 calculate D2E/DX2 analytically ! ! R29 R(9,13) 1.0743 calculate D2E/DX2 analytically ! ! R30 R(10,11) 1.3894 calculate D2E/DX2 analytically ! ! R31 R(10,14) 1.0759 calculate D2E/DX2 analytically ! ! R32 R(11,15) 1.0759 calculate D2E/DX2 analytically ! ! R33 R(11,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.0173 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.8692 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 113.8084 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.491 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 118.1941 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 118.1955 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 119.0168 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.8676 calculate D2E/DX2 analytically ! ! A9 A(7,3,8) 113.8067 calculate D2E/DX2 analytically ! ! A10 A(10,9,12) 119.0152 calculate D2E/DX2 analytically ! ! A11 A(10,9,13) 118.8686 calculate D2E/DX2 analytically ! ! A12 A(12,9,13) 113.8108 calculate D2E/DX2 analytically ! ! A13 A(9,10,11) 120.4916 calculate D2E/DX2 analytically ! ! A14 A(9,10,14) 118.1945 calculate D2E/DX2 analytically ! ! A15 A(11,10,14) 118.1953 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 119.0143 calculate D2E/DX2 analytically ! ! A17 A(10,11,16) 118.8675 calculate D2E/DX2 analytically ! ! A18 A(15,11,16) 113.8093 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -177.7871 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -18.1063 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 35.809 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -164.5102 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,7) 177.7879 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -35.8156 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,7) 18.1074 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,8) 164.5038 calculate D2E/DX2 analytically ! ! D9 D(12,9,10,11) -177.7876 calculate D2E/DX2 analytically ! ! D10 D(12,9,10,14) -18.1042 calculate D2E/DX2 analytically ! ! D11 D(13,9,10,11) 35.8081 calculate D2E/DX2 analytically ! ! D12 D(13,9,10,14) -164.5085 calculate D2E/DX2 analytically ! ! D13 D(9,10,11,15) 177.7911 calculate D2E/DX2 analytically ! ! D14 D(9,10,11,16) -35.8114 calculate D2E/DX2 analytically ! ! D15 D(14,10,11,15) 18.1079 calculate D2E/DX2 analytically ! ! D16 D(14,10,11,16) 164.5053 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.915921 -0.566147 -0.797952 2 6 0 0.311999 -0.902568 -0.241743 3 6 0 1.495024 -0.498754 -0.848220 4 1 0 -1.817353 -0.860291 -0.289490 5 1 0 -1.010688 -0.538612 -1.867685 6 1 0 0.341278 -1.174683 0.798721 7 1 0 2.431861 -0.741536 -0.378074 8 1 0 1.543489 -0.467328 -1.920950 9 6 0 -0.965846 1.433527 -0.514507 10 6 0 0.217153 1.837247 -1.121035 11 6 0 1.445126 1.500719 -0.564894 12 1 0 -1.902671 1.676397 -0.984620 13 1 0 -1.014231 1.401967 0.558209 14 1 0 0.187808 2.109421 -2.161481 15 1 0 2.346521 1.794886 -1.073421 16 1 0 1.539942 1.473209 0.504832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389365 0.000000 3 C 2.412410 1.389399 0.000000 4 H 1.075934 2.130307 3.378570 0.000000 5 H 1.074275 2.127358 2.705456 1.801357 0.000000 6 H 2.121375 1.075857 2.121421 2.437773 3.056488 7 H 3.378565 2.130336 1.075939 4.251796 3.756496 8 H 2.705473 2.127378 1.074284 3.756506 2.555726 9 C 2.020280 2.676682 3.146579 2.457091 2.392161 10 C 2.676667 2.879017 2.676618 3.479569 2.776651 11 C 3.146553 2.676600 2.020063 4.036581 3.447776 12 H 2.457138 3.479611 4.036610 2.631591 2.545919 13 H 2.392136 2.776633 3.447774 2.545862 3.106577 14 H 3.199390 3.573918 3.199381 4.042797 2.921436 15 H 4.036569 3.479544 2.456939 5.000236 4.164964 16 H 3.447823 2.776604 2.391946 4.165045 4.022682 6 7 8 9 10 6 H 0.000000 7 H 2.437826 0.000000 8 H 3.056513 1.801350 0.000000 9 C 3.199360 4.036574 3.447911 0.000000 10 C 3.573877 3.479518 2.776706 1.389372 0.000000 11 C 3.199328 2.456878 2.392023 2.412435 1.389411 12 H 4.042805 5.000247 4.165128 1.075933 2.130291 13 H 2.921366 4.164946 4.022738 1.074270 2.127354 14 H 4.423990 4.042804 2.921534 2.121385 1.075857 15 H 4.042803 2.631392 2.545737 3.378571 2.130321 16 H 2.921386 2.545611 3.106463 2.705476 2.127378 11 12 13 14 15 11 C 0.000000 12 H 3.378577 0.000000 13 H 2.705467 1.801377 0.000000 14 H 2.121428 2.437748 3.056485 0.000000 15 H 1.075940 4.251772 3.756495 2.437796 0.000000 16 H 1.074272 3.756506 2.555724 3.056510 1.801369 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 -0.976784 -1.206323 0.256836 2 6 0 -1.412459 -0.000195 -0.277745 3 6 0 -0.977015 1.206087 0.256765 4 1 0 -1.300502 -2.126065 -0.198045 5 1 0 -0.822496 -1.277927 1.317560 6 1 0 -1.804186 -0.000283 -1.279752 7 1 0 -1.300934 2.125731 -0.198180 8 1 0 -0.822852 1.277799 1.317508 9 6 0 0.977103 -1.206089 -0.256833 10 6 0 1.412462 0.000166 0.277737 11 6 0 0.976685 1.206346 -0.256764 12 1 0 1.301107 -2.125720 0.198067 13 1 0 0.822807 -1.277725 -1.317549 14 1 0 1.804246 0.000190 1.279721 15 1 0 1.300435 2.126052 0.198179 16 1 0 0.822422 1.277999 -1.317485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903783 4.0342255 2.4718189 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7599615105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: C:\Documents and Settings\cas07\My Documents\Mod3Physical\chair and boat\OPT_TS_Guess.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=4687201. SCF Done: E(RHF) = -231.619322381 A.U. after 1 cycles Convg = 0.2567D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.08D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.68D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.29D-10 5.65D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.07D-11 2.60D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.47D-12 5.20D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.59D-14 8.28D-08. Inverted reduced A of dimension 30 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. 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-12 5.57D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.88D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 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 -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15038 Alpha occ. eigenvalues -- -11.15036 -1.10052 -1.03220 -0.95524 -0.87200 Alpha occ. eigenvalues -- -0.76462 -0.74767 -0.65470 -0.63082 -0.60680 Alpha occ. eigenvalues -- -0.57217 -0.52888 -0.50793 -0.50752 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33718 -0.28100 Alpha virt. eigenvalues -- 0.14407 0.20686 0.28006 0.28802 0.30971 Alpha virt. eigenvalues -- 0.32782 0.33093 0.34110 0.37759 0.38018 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41863 0.53025 0.53978 Alpha virt. eigenvalues -- 0.57307 0.57347 0.87997 0.88841 0.89371 Alpha virt. eigenvalues -- 0.93610 0.97947 0.98264 1.06955 1.07129 Alpha virt. eigenvalues -- 1.07486 1.09161 1.12130 1.14704 1.20021 Alpha virt. eigenvalues -- 1.26121 1.28937 1.29572 1.31544 1.33181 Alpha virt. eigenvalues -- 1.34291 1.38375 1.40630 1.41958 1.43381 Alpha virt. eigenvalues -- 1.45980 1.48863 1.61260 1.62733 1.67665 Alpha virt. eigenvalues -- 1.77707 1.95852 2.00064 2.28230 2.30827 Alpha virt. eigenvalues -- 2.75426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373193 0.438526 -0.112855 0.387634 0.397075 -0.042370 2 C 0.438526 5.303747 0.438424 -0.044454 -0.049722 0.407673 3 C -0.112855 0.438424 5.373245 0.003384 0.000552 -0.042366 4 H 0.387634 -0.044454 0.003384 0.471726 -0.024091 -0.002375 5 H 0.397075 -0.049722 0.000552 -0.024091 0.474430 0.002274 6 H -0.042370 0.407673 -0.042366 -0.002375 0.002274 0.468732 7 H 0.003384 -0.044450 0.387631 -0.000062 -0.000042 -0.002375 8 H 0.000552 -0.049718 0.397069 -0.000042 0.001856 0.002273 9 C 0.093229 -0.055836 -0.018435 -0.010544 -0.021015 0.000216 10 C -0.055835 -0.052678 -0.055850 0.001083 -0.006394 0.000010 11 C -0.018436 -0.055857 0.093354 0.000187 0.000461 0.000217 12 H -0.010542 0.001083 0.000187 -0.000292 -0.000563 -0.000016 13 H -0.021016 -0.006395 0.000461 -0.000563 0.000960 0.000398 14 H 0.000216 0.000010 0.000216 -0.000016 0.000398 0.000004 15 H 0.000187 0.001084 -0.010556 0.000000 -0.000011 -0.000016 16 H 0.000461 -0.006394 -0.021032 -0.000011 -0.000005 0.000398 7 8 9 10 11 12 1 C 0.003384 0.000552 0.093229 -0.055835 -0.018436 -0.010542 2 C -0.044450 -0.049718 -0.055836 -0.052678 -0.055857 0.001083 3 C 0.387631 0.397069 -0.018435 -0.055850 0.093354 0.000187 4 H -0.000062 -0.000042 -0.010544 0.001083 0.000187 -0.000292 5 H -0.000042 0.001856 -0.021015 -0.006394 0.000461 -0.000563 6 H -0.002375 0.002273 0.000216 0.000010 0.000217 -0.000016 7 H 0.471734 -0.024089 0.000187 0.001084 -0.010559 0.000000 8 H -0.024089 0.474438 0.000461 -0.006393 -0.021027 -0.000011 9 C 0.000187 0.000461 5.373200 0.438520 -0.112846 0.387635 10 C 0.001084 -0.006393 0.438520 5.303741 0.438421 -0.044458 11 C -0.010559 -0.021027 -0.112846 0.438421 5.373251 0.003384 12 H 0.000000 -0.000011 0.387635 -0.044458 0.003384 0.471725 13 H -0.000011 -0.000005 0.397076 -0.049723 0.000552 -0.024088 14 H -0.000016 0.000398 -0.042369 0.407672 -0.042366 -0.002375 15 H -0.000292 -0.000563 0.003384 -0.044452 0.387632 -0.000062 16 H -0.000564 0.000961 0.000553 -0.049718 0.397071 -0.000042 13 14 15 16 1 C -0.021016 0.000216 0.000187 0.000461 2 C -0.006395 0.000010 0.001084 -0.006394 3 C 0.000461 0.000216 -0.010556 -0.021032 4 H -0.000563 -0.000016 0.000000 -0.000011 5 H 0.000960 0.000398 -0.000011 -0.000005 6 H 0.000398 0.000004 -0.000016 0.000398 7 H -0.000011 -0.000016 -0.000292 -0.000564 8 H -0.000005 0.000398 -0.000563 0.000961 9 C 0.397076 -0.042369 0.003384 0.000553 10 C -0.049723 0.407672 -0.044452 -0.049718 11 C 0.000552 -0.042366 0.387632 0.397071 12 H -0.024088 -0.002375 -0.000062 -0.000042 13 H 0.474425 0.002274 -0.000042 0.001855 14 H 0.002274 0.468728 -0.002375 0.002273 15 H -0.000042 -0.002375 0.471732 -0.024086 16 H 0.001855 0.002273 -0.024086 0.474434 Mulliken atomic charges: 1 1 C -0.433403 2 C -0.225044 3 C -0.433429 4 H 0.218437 5 H 0.223837 6 H 0.207324 7 H 0.218440 8 H 0.223839 9 C -0.433414 10 C -0.225032 11 C -0.433439 12 H 0.218435 13 H 0.223841 14 H 0.207326 15 H 0.218437 16 H 0.223845 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008871 2 C -0.017720 3 C 0.008850 9 C 0.008862 10 C -0.017706 11 C 0.008844 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084220 2 C -0.212586 3 C 0.084237 4 H 0.018090 5 H -0.009745 6 H 0.027483 7 H 0.018062 8 H -0.009754 9 C 0.084197 10 C -0.212559 11 C 0.084202 12 H 0.018093 13 H -0.009741 14 H 0.027482 15 H 0.018066 16 H -0.009748 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092566 2 C -0.185103 3 C 0.092545 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092549 10 C -0.185077 11 C 0.092520 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): = 569.8658 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3764 YY= -35.6402 ZZ= -36.8778 XY= -0.0012 XZ= 2.0255 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4116 YY= 3.3246 ZZ= 2.0870 XY= -0.0012 XZ= 2.0255 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0011 YYY= -0.0009 ZZZ= -0.0001 XYY= 0.0001 XXY= -0.0006 XXZ= 0.0007 XZZ= -0.0002 YZZ= -0.0001 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5959 YYYY= -308.2079 ZZZZ= -86.5067 XXXY= -0.0079 XXXZ= 13.2346 YYYX= -0.0024 YYYZ= 0.0015 ZZZX= 2.6577 ZZZY= 0.0005 XXYY= -111.4681 XXZZ= -73.4589 YYZZ= -68.8355 XXYZ= 0.0008 YYXZ= 4.0208 ZZXY= -0.0005 N-N= 2.317599615105D+02 E-N=-1.001860001575D+03 KE= 2.312259516734D+02 Exact polarizability: 64.166 -0.001 70.936 5.809 0.001 49.765 Approx polarizability: 63.881 -0.001 69.186 7.406 0.001 45.879 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.0688 0.0005 0.0005 0.0009 2.9613 4.6205 Low frequencies --- 7.9721 209.7059 396.1094 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0555843 2.5577487 0.4532454 Diagonal vibrational hyperpolarizability: 0.0052463 0.0254053 0.0004823 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.0688 209.7059 396.1094 Red. masses -- 9.8880 2.2186 6.7651 Frc consts -- 3.8989 0.0575 0.6254 IR Inten -- 5.8872 1.5750 0.0000 Raman Activ -- 0.0001 0.0000 16.8802 Depolar (P) -- 0.2764 0.7219 0.3854 Depolar (U) -- 0.4331 0.8385 0.5564 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 3 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 4 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 5 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 6 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 10 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 11 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 12 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 13 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 14 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 15 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 16 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.2583 422.1628 497.1135 Red. masses -- 4.3761 1.9979 1.8036 Frc consts -- 0.4532 0.2098 0.2626 IR Inten -- 0.0001 6.3422 0.0000 Raman Activ -- 17.2053 0.0002 3.8737 Depolar (P) -- 0.7500 0.7464 0.5418 Depolar (U) -- 0.8571 0.8548 0.7029 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 5 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 8 1 -0.25 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 9 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 11 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.1461 574.9819 876.1076 Red. masses -- 1.5772 2.6375 1.6031 Frc consts -- 0.2592 0.5137 0.7250 IR Inten -- 1.2952 0.0000 172.0947 Raman Activ -- 0.0000 36.2663 0.0025 Depolar (P) -- 0.7426 0.7496 0.7227 Depolar (U) -- 0.8523 0.8568 0.8390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.01 3 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 5 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 6 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.32 0.00 0.17 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 10 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 11 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 12 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.37 -0.03 0.12 13 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.34 0.00 0.18 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.37 0.03 0.12 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 10 11 12 A A A Frequencies -- 876.5905 905.0742 909.5872 Red. masses -- 1.3911 1.1817 1.1449 Frc consts -- 0.6298 0.5703 0.5581 IR Inten -- 0.0449 30.2628 0.0002 Raman Activ -- 9.7425 0.0000 0.7438 Depolar (P) -- 0.7221 0.3986 0.7500 Depolar (U) -- 0.8386 0.5700 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 2 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 3 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 4 1 0.31 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 5 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 6 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 7 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 8 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 9 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 10 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 11 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 12 1 -0.30 0.02 0.15 0.42 0.02 -0.17 -0.21 0.11 0.26 13 1 0.13 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 14 1 -0.41 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 15 1 -0.30 -0.02 0.15 -0.42 0.02 0.17 0.21 0.11 -0.26 16 1 0.13 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.1267 1086.8671 1096.9971 Red. masses -- 1.2975 1.9480 1.2741 Frc consts -- 0.7940 1.3558 0.9033 IR Inten -- 3.4506 0.0000 38.2925 Raman Activ -- 0.0000 36.5553 0.0000 Depolar (P) -- 0.4167 0.1281 0.1291 Depolar (U) -- 0.5883 0.2271 0.2287 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 2 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 3 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 4 1 0.01 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 5 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 6 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 7 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 8 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.24 -0.08 -0.05 9 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 10 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 11 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 12 1 -0.01 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 13 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 14 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 15 1 0.01 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.24 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.3351 1135.1211 1137.4019 Red. masses -- 1.0523 1.7025 1.0262 Frc consts -- 0.7602 1.2925 0.7822 IR Inten -- 0.0000 4.3474 2.7764 Raman Activ -- 3.5725 0.0000 0.0000 Depolar (P) -- 0.7500 0.7217 0.2129 Depolar (U) -- 0.8571 0.8384 0.3511 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 2 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 3 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 4 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 5 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 6 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 7 1 0.26 0.16 0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 8 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 11 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 12 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 14 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 15 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.8083 1222.1248 1247.4247 Red. masses -- 1.2576 1.1709 1.2330 Frc consts -- 1.0053 1.0303 1.1304 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 21.0140 12.6661 7.6940 Depolar (P) -- 0.6651 0.0872 0.7500 Depolar (U) -- 0.7989 0.1604 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 2 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 3 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 4 1 0.40 -0.20 0.00 -0.03 0.02 -0.01 -0.34 0.06 0.09 5 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 7 1 0.40 0.20 0.00 -0.03 -0.02 -0.01 0.34 0.06 -0.09 8 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 10 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 11 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 12 1 -0.40 -0.20 0.00 0.03 0.02 0.01 -0.34 -0.06 0.09 13 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 15 1 -0.40 0.20 0.00 0.03 -0.02 0.01 0.34 -0.06 -0.09 16 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.2596 1367.5792 1391.4381 Red. masses -- 1.3420 1.4599 1.8717 Frc consts -- 1.2698 1.6088 2.1350 IR Inten -- 6.2120 2.9445 0.0000 Raman Activ -- 0.0001 0.0000 23.9016 Depolar (P) -- 0.7411 0.6438 0.2112 Depolar (U) -- 0.8513 0.7833 0.3487 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.07 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 12 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 0.08 0.07 0.20 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.6159 1414.2763 1575.0249 Red. masses -- 1.3665 1.9623 1.4012 Frc consts -- 1.6043 2.3125 2.0479 IR Inten -- 0.0000 1.1642 4.8962 Raman Activ -- 26.1219 0.0006 0.0000 Depolar (P) -- 0.7500 0.7482 0.1257 Depolar (U) -- 0.8571 0.8559 0.2233 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 6 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 7 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 10 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 12 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 14 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 15 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.8503 1677.6049 1679.4154 Red. masses -- 1.2449 1.4306 1.2227 Frc consts -- 1.8915 2.3723 2.0319 IR Inten -- 0.0000 0.2008 11.5500 Raman Activ -- 18.3037 0.0002 0.0016 Depolar (P) -- 0.7500 0.7372 0.7470 Depolar (U) -- 0.8571 0.8487 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 3 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 4 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 5 1 0.08 0.26 0.01 -0.11 -0.34 -0.03 -0.07 -0.32 -0.04 6 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 7 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 8 1 -0.08 0.26 -0.01 0.11 -0.34 0.03 -0.07 0.32 -0.04 9 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 10 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 11 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 12 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 13 1 0.08 -0.26 0.01 0.11 -0.34 0.03 -0.07 0.33 -0.05 14 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 15 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.01 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6525 1731.6643 3299.4372 Red. masses -- 1.2182 2.5098 1.0604 Frc consts -- 2.0273 4.4342 6.8012 IR Inten -- 0.0010 0.0000 19.1775 Raman Activ -- 18.7394 3.3124 0.1628 Depolar (P) -- 0.7471 0.7500 0.7474 Depolar (U) -- 0.8552 0.8571 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 2 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 6 0.01 0.06 0.03 0.02 0.11 0.03 -0.01 0.03 0.01 4 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.10 0.30 0.16 5 1 0.07 0.33 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.24 6 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 7 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.11 -0.34 0.17 8 1 0.07 -0.33 0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.28 9 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 10 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 11 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 12 1 0.06 0.15 0.32 0.03 0.02 0.22 0.10 -0.30 0.15 13 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.24 14 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 15 1 0.06 -0.15 0.32 -0.03 0.02 -0.22 0.11 0.34 0.17 16 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.05 0.01 -0.27 34 35 36 A A A Frequencies -- 3299.8772 3304.1952 3306.2040 Red. masses -- 1.0588 1.0634 1.0571 Frc consts -- 6.7931 6.8405 6.8079 IR Inten -- 0.0642 0.0051 41.9010 Raman Activ -- 48.0223 147.6903 0.0153 Depolar (P) -- 0.7500 0.2706 0.3735 Depolar (U) -- 0.8571 0.4260 0.5439 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 1 -0.11 -0.34 -0.18 -0.10 -0.29 -0.15 0.11 0.31 0.16 5 1 0.06 -0.01 0.34 0.04 -0.01 0.23 -0.06 0.02 -0.34 6 1 0.01 0.00 0.02 0.14 0.00 0.36 0.00 0.00 0.00 7 1 0.10 -0.30 0.16 -0.10 0.29 -0.15 -0.11 0.30 -0.16 8 1 -0.05 -0.01 -0.31 0.04 0.01 0.23 0.06 0.02 0.33 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 11 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 12 1 -0.11 0.34 -0.18 0.10 -0.29 0.15 -0.11 0.31 -0.16 13 1 0.06 0.01 0.34 -0.04 -0.01 -0.23 0.06 0.02 0.34 14 1 0.01 0.00 0.02 -0.14 0.00 -0.36 0.00 0.00 0.00 15 1 0.10 0.30 0.16 0.10 0.30 0.15 0.11 0.31 0.16 16 1 -0.05 0.01 -0.31 -0.04 0.01 -0.23 -0.06 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.8024 3319.3850 3372.5460 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0503 7.0341 7.4696 IR Inten -- 26.4790 0.0007 6.4563 Raman Activ -- 0.0067 320.5347 0.0060 Depolar (P) -- 0.1657 0.1413 0.6656 Depolar (U) -- 0.2843 0.2476 0.7992 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 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 4 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 5 1 -0.04 0.01 -0.22 -0.04 0.02 -0.26 0.06 -0.03 0.36 6 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.30 -0.14 8 1 -0.04 -0.01 -0.22 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 13 1 -0.04 -0.01 -0.21 0.04 0.02 0.27 -0.06 -0.03 -0.35 14 1 0.23 0.00 0.57 -0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 16 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.36 40 41 42 A A A Frequencies -- 3378.1752 3378.4979 3383.0093 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4943 7.4892 7.4999 IR Inten -- 0.0015 0.0019 43.1463 Raman Activ -- 125.7642 93.6827 0.0071 Depolar (P) -- 0.6380 0.7499 0.7209 Depolar (U) -- 0.7790 0.8571 0.8378 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 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 4 1 0.09 0.28 0.14 0.10 0.28 0.14 -0.09 -0.27 -0.13 5 1 0.06 -0.03 0.34 0.06 -0.03 0.38 -0.06 0.03 -0.36 6 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.10 -0.29 0.14 -0.09 0.27 -0.13 -0.09 0.27 -0.13 8 1 0.06 0.03 0.35 -0.05 -0.03 -0.36 -0.06 -0.03 -0.36 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 12 1 -0.10 0.29 -0.14 0.09 -0.27 0.13 -0.09 0.27 -0.13 13 1 -0.06 -0.03 -0.35 0.05 0.03 0.36 -0.06 -0.03 -0.37 14 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.09 -0.28 -0.13 -0.10 -0.29 -0.14 -0.09 -0.27 -0.13 16 1 -0.06 0.03 -0.33 -0.06 0.03 -0.38 -0.06 0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.15740 447.35754 730.12679 X 0.99990 -0.00008 0.01381 Y 0.00008 1.00000 0.00000 Z -0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22030 0.19361 0.11863 Rotational constants (GHZ): 4.59038 4.03423 2.47182 1 imaginary frequencies ignored. Zero-point vibrational energy 400704.5 (Joules/Mol) 95.77066 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.72 569.91 603.22 607.40 715.23 (Kelvin) 759.88 827.27 1260.52 1261.22 1302.20 1308.69 1466.29 1563.76 1578.33 1593.21 1633.18 1636.47 1675.90 1758.36 1794.76 1823.30 1967.64 2001.97 2031.00 2034.83 2266.11 2310.46 2413.70 2416.30 2418.08 2491.48 4747.15 4747.78 4753.99 4756.88 4772.13 4775.85 4852.34 4860.43 4860.90 4867.39 Zero-point correction= 0.152620 (Hartree/Particle) Thermal correction to Energy= 0.157979 Thermal correction to Enthalpy= 0.158923 Thermal correction to Gibbs Free Energy= 0.124115 Sum of electronic and zero-point Energies= -231.466702 Sum of electronic and thermal Energies= -231.461343 Sum of electronic and thermal Enthalpies= -231.460399 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.133 20.848 73.260 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.356 14.887 7.776 Vibration 1 0.642 1.826 2.046 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814943D-57 -57.088873 -131.451988 Total V=0 0.129249D+14 13.111428 30.190178 Vib (Bot) 0.217357D-69 -69.662827 -160.404586 Vib (Bot) 1 0.947230D+00 -0.023545 -0.054213 Vib (Bot) 2 0.451245D+00 -0.345587 -0.795744 Vib (Bot) 3 0.419047D+00 -0.377737 -0.869772 Vib (Bot) 4 0.415240D+00 -0.381701 -0.878899 Vib (Bot) 5 0.331461D+00 -0.479568 -1.104245 Vib (Bot) 6 0.303335D+00 -0.518078 -1.192919 Vib (Bot) 7 0.266351D+00 -0.574545 -1.322939 Vib (V=0) 0.344726D+01 0.537474 1.237580 Vib (V=0) 1 0.157110D+01 0.196202 0.451773 Vib (V=0) 2 0.117351D+01 0.069489 0.160003 Vib (V=0) 3 0.115238D+01 0.061596 0.141830 Vib (V=0) 4 0.114994D+01 0.060676 0.139711 Vib (V=0) 5 0.109989D+01 0.041349 0.095209 Vib (V=0) 6 0.108482D+01 0.035357 0.081412 Vib (V=0) 7 0.106652D+01 0.027968 0.064400 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128279D+06 5.108156 11.761964 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113517 -0.000040845 -0.000029961 2 6 -0.000021374 0.000033850 -0.000074533 3 6 -0.000093867 0.000003606 -0.000036932 4 1 -0.000024194 -0.000003925 0.000046727 5 1 0.000010717 -0.000001434 0.000022437 6 1 0.000002195 -0.000005745 -0.000011179 7 1 0.000022859 -0.000010080 0.000043662 8 1 -0.000010758 -0.000010274 0.000026485 9 6 0.000127438 0.000048023 0.000015743 10 6 -0.000011320 -0.000036617 0.000084801 11 6 -0.000107864 -0.000006423 0.000023935 12 1 -0.000029202 -0.000000651 -0.000042511 13 1 0.000006273 0.000003391 -0.000020415 14 1 0.000001972 0.000005286 0.000010837 15 1 0.000022560 0.000006554 -0.000040615 16 1 -0.000008950 0.000015284 -0.000018479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127438 RMS 0.000042243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101519 RMS 0.000028308 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04731 0.00863 0.01066 0.01343 0.01374 Eigenvalues --- 0.01665 0.02139 0.02440 0.02621 0.03174 Eigenvalues --- 0.03311 0.03569 0.04084 0.04275 0.04642 Eigenvalues --- 0.04716 0.08260 0.09004 0.11806 0.12430 Eigenvalues --- 0.12503 0.12599 0.13006 0.13476 0.15928 Eigenvalues --- 0.16002 0.18257 0.19582 0.31854 0.35364 Eigenvalues --- 0.35767 0.36301 0.36320 0.37520 0.38640 Eigenvalues --- 0.38986 0.39278 0.39694 0.40187 0.48165 Eigenvalues --- 0.48799 0.512651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R4 R6 R21 R19 1 0.37804 -0.37801 -0.19674 -0.19672 0.19670 R24 D5 D13 D1 D9 1 0.19669 -0.16625 -0.16625 -0.16623 -0.16622 Angle between quadratic step and forces= 66.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022702 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62552 -0.00010 0.00000 -0.00018 -0.00018 2.62534 R2 2.03322 0.00003 0.00000 0.00011 0.00011 2.03333 R3 2.03009 -0.00002 0.00000 -0.00007 -0.00007 2.03002 R4 3.81778 0.00003 0.00000 0.00029 0.00029 3.81806 R5 5.05817 -0.00002 0.00000 0.00018 0.00018 5.05834 R6 4.64332 0.00002 0.00000 -0.00001 -0.00001 4.64331 R7 4.52048 0.00000 0.00000 0.00022 0.00022 4.52070 R8 2.62558 -0.00008 0.00000 -0.00025 -0.00025 2.62534 R9 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R10 5.05820 -0.00002 0.00000 0.00015 0.00015 5.05834 R11 5.44055 0.00000 0.00000 -0.00001 -0.00001 5.44054 R12 5.05804 -0.00002 0.00000 0.00030 0.00030 5.05834 R13 5.24708 -0.00001 0.00000 0.00045 0.00045 5.24753 R14 5.24702 -0.00001 0.00000 0.00051 0.00051 5.24753 R15 2.03323 0.00003 0.00000 0.00010 0.00010 2.03333 R16 2.03010 -0.00003 0.00000 -0.00008 -0.00008 2.03002 R17 5.05808 -0.00002 0.00000 0.00027 0.00027 5.05834 R18 3.81737 0.00002 0.00000 0.00070 0.00070 3.81806 R19 4.64294 0.00001 0.00000 0.00037 0.00037 4.64331 R20 4.52012 0.00001 0.00000 0.00058 0.00058 4.52070 R21 4.64323 0.00002 0.00000 0.00008 0.00008 4.64331 R22 4.52053 0.00000 0.00000 0.00017 0.00017 4.52070 R23 5.24711 -0.00001 0.00000 0.00042 0.00042 5.24753 R24 4.64283 0.00002 0.00000 0.00048 0.00048 4.64331 R25 5.24721 -0.00001 0.00000 0.00032 0.00032 5.24753 R26 4.52027 0.00001 0.00000 0.00043 0.00043 4.52070 R27 2.62553 -0.00010 0.00000 -0.00020 -0.00020 2.62534 R28 2.03322 0.00003 0.00000 0.00011 0.00011 2.03333 R29 2.03008 -0.00002 0.00000 -0.00006 -0.00006 2.03002 R30 2.62561 -0.00008 0.00000 -0.00027 -0.00027 2.62534 R31 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R32 2.03323 0.00003 0.00000 0.00010 0.00010 2.03333 R33 2.03008 -0.00002 0.00000 -0.00006 -0.00006 2.03002 A1 2.07724 -0.00002 0.00000 -0.00017 -0.00017 2.07707 A2 2.07466 0.00000 0.00000 0.00009 0.00009 2.07474 A3 1.98633 0.00002 0.00000 0.00018 0.00018 1.98651 A4 2.10296 -0.00001 0.00000 0.00018 0.00018 2.10314 A5 2.06288 0.00000 0.00000 -0.00005 -0.00005 2.06283 A6 2.06290 0.00000 0.00000 -0.00007 -0.00007 2.06283 A7 2.07724 -0.00002 0.00000 -0.00016 -0.00016 2.07707 A8 2.07463 0.00000 0.00000 0.00011 0.00011 2.07474 A9 1.98630 0.00002 0.00000 0.00021 0.00021 1.98651 A10 2.07721 -0.00001 0.00000 -0.00013 -0.00013 2.07707 A11 2.07465 0.00001 0.00000 0.00010 0.00010 2.07474 A12 1.98637 0.00001 0.00000 0.00014 0.00014 1.98651 A13 2.10298 -0.00001 0.00000 0.00017 0.00017 2.10314 A14 2.06288 0.00000 0.00000 -0.00006 -0.00006 2.06283 A15 2.06290 0.00000 0.00000 -0.00007 -0.00007 2.06283 A16 2.07719 -0.00002 0.00000 -0.00012 -0.00012 2.07707 A17 2.07463 0.00000 0.00000 0.00012 0.00012 2.07474 A18 1.98635 0.00002 0.00000 0.00016 0.00016 1.98651 D1 -3.10297 0.00004 0.00000 0.00029 0.00029 -3.10268 D2 -0.31601 0.00001 0.00000 0.00045 0.00045 -0.31556 D3 0.62498 0.00002 0.00000 0.00005 0.00005 0.62503 D4 -2.87124 0.00000 0.00000 0.00021 0.00021 -2.87103 D5 3.10299 -0.00003 0.00000 -0.00030 -0.00030 3.10268 D6 -0.62510 -0.00002 0.00000 0.00007 0.00007 -0.62503 D7 0.31603 -0.00001 0.00000 -0.00047 -0.00047 0.31556 D8 2.87113 0.00000 0.00000 -0.00010 -0.00010 2.87103 D9 -3.10298 0.00004 0.00000 0.00030 0.00030 -3.10268 D10 -0.31598 0.00001 0.00000 0.00041 0.00041 -0.31556 D11 0.62497 0.00002 0.00000 0.00006 0.00006 0.62503 D12 -2.87121 0.00000 0.00000 0.00018 0.00018 -2.87103 D13 3.10304 -0.00003 0.00000 -0.00036 -0.00036 3.10268 D14 -0.62503 -0.00003 0.00000 0.00000 0.00000 -0.62503 D15 0.31604 0.00000 0.00000 -0.00048 -0.00048 0.31556 D16 2.87116 0.00000 0.00000 -0.00013 -0.00013 2.87103 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000701 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-9.675673D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.0759 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0203 -DE/DX = 0.0 ! ! R5 R(1,10) 2.6767 -DE/DX = 0.0 ! ! R6 R(1,12) 2.4571 -DE/DX = 0.0 ! ! R7 R(1,13) 2.3921 -DE/DX = 0.0 ! ! R8 R(2,3) 1.3894 -DE/DX = -0.0001 ! ! R9 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6767 -DE/DX = 0.0 ! ! R11 R(2,10) 2.879 -DE/DX = 0.0 ! ! R12 R(2,11) 2.6766 -DE/DX = 0.0 ! ! R13 R(2,13) 2.7766 -DE/DX = 0.0 ! ! R14 R(2,16) 2.7766 -DE/DX = 0.0 ! ! R15 R(3,7) 1.0759 -DE/DX = 0.0 ! ! R16 R(3,8) 1.0743 -DE/DX = 0.0 ! ! R17 R(3,10) 2.6766 -DE/DX = 0.0 ! ! R18 R(3,11) 2.0201 -DE/DX = 0.0 ! ! R19 R(3,15) 2.4569 -DE/DX = 0.0 ! ! R20 R(3,16) 2.3919 -DE/DX = 0.0 ! ! R21 R(4,9) 2.4571 -DE/DX = 0.0 ! ! R22 R(5,9) 2.3922 -DE/DX = 0.0 ! ! R23 R(5,10) 2.7767 -DE/DX = 0.0 ! ! R24 R(7,11) 2.4569 -DE/DX = 0.0 ! ! R25 R(8,10) 2.7767 -DE/DX = 0.0 ! ! R26 R(8,11) 2.392 -DE/DX = 0.0 ! ! R27 R(9,10) 1.3894 -DE/DX = -0.0001 ! ! R28 R(9,12) 1.0759 -DE/DX = 0.0 ! ! R29 R(9,13) 1.0743 -DE/DX = 0.0 ! ! R30 R(10,11) 1.3894 -DE/DX = -0.0001 ! ! R31 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R32 R(11,15) 1.0759 -DE/DX = 0.0 ! ! R33 R(11,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.0173 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.8692 -DE/DX = 0.0 ! ! A3 A(4,1,5) 113.8084 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.491 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.1941 -DE/DX = 0.0 ! ! A6 A(3,2,6) 118.1955 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.0168 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.8676 -DE/DX = 0.0 ! ! A9 A(7,3,8) 113.8067 -DE/DX = 0.0 ! ! A10 A(10,9,12) 119.0152 -DE/DX = 0.0 ! ! A11 A(10,9,13) 118.8686 -DE/DX = 0.0 ! ! A12 A(12,9,13) 113.8108 -DE/DX = 0.0 ! ! A13 A(9,10,11) 120.4916 -DE/DX = 0.0 ! ! A14 A(9,10,14) 118.1945 -DE/DX = 0.0 ! ! A15 A(11,10,14) 118.1953 -DE/DX = 0.0 ! ! A16 A(10,11,15) 119.0143 -DE/DX = 0.0 ! ! A17 A(10,11,16) 118.8675 -DE/DX = 0.0 ! ! A18 A(15,11,16) 113.8093 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -177.7871 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -18.1063 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 35.809 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -164.5102 -DE/DX = 0.0 ! ! D5 D(1,2,3,7) 177.7879 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -35.8156 -DE/DX = 0.0 ! ! D7 D(6,2,3,7) 18.1074 -DE/DX = 0.0 ! ! D8 D(6,2,3,8) 164.5038 -DE/DX = 0.0 ! ! D9 D(12,9,10,11) -177.7876 -DE/DX = 0.0 ! ! D10 D(12,9,10,14) -18.1042 -DE/DX = 0.0 ! ! D11 D(13,9,10,11) 35.8081 -DE/DX = 0.0 ! ! D12 D(13,9,10,14) -164.5085 -DE/DX = 0.0 ! ! D13 D(9,10,11,15) 177.7911 -DE/DX = 0.0 ! ! D14 D(9,10,11,16) -35.8114 -DE/DX = 0.0 ! ! D15 D(14,10,11,15) 18.1079 -DE/DX = 0.0 ! ! D16 D(14,10,11,16) 164.5053 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-27-0|Freq|RHF|3-21G|C6H10|CAS07|11-Feb-2010|0||#N G eom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Required||0,1|C,-0.9159210233,-0.5661474854,-0.7979524853|C,0.3119986 638,-0.9025675455,-0.2417427021|C,1.4950239392,-0.498754082,-0.8482202 212|H,-1.8173534235,-0.8602909378,-0.2894901436|H,-1.0106881849,-0.538 6117461,-1.8676850128|H,0.3412782182,-1.1746831742,0.7987210959|H,2.43 18607043,-0.7415358468,-0.3780736991|H,1.543488529,-0.4673280534,-1.92 09500638|C,-0.9658464406,1.4335269164,-0.5145071346|C,0.2171533224,1.8 372474074,-1.1210347168|C,1.4451262378,1.5007186182,-0.5648936838|H,-1 .9026712196,1.6763973933,-0.9846198039|H,-1.0142311133,1.4019671962,0. 5582088458|H,0.1878084718,2.109420826,-2.1614807497|H,2.3465211845,1.7 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Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 16:36:00 2010.