Entering Link 1 = C:\G09W\l1.exe PID= 2560. 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 19-Feb-2010 ****************************************** %chk=H:\3rd year - hunt\physical comp\Chair_ts_B3LYP.chk ------------------------------------------------------------ # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g geom=connectivity ------------------------------------------------------------ 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.9769 -1.20602 -0.25713 C 1.41233 0.00012 0.27755 C 0.9768 1.2065 -0.25647 H 0.82269 -1.27799 -1.31783 H 1.30052 -2.12557 0.19829 H 1.80433 -0.00014 1.27946 H 1.30075 2.12597 0.19888 H 0.82244 1.27867 -1.31712 C -0.97642 -1.20633 0.25709 C -1.41246 -0.00036 -0.27751 C -0.97718 1.20613 0.25645 H -0.82191 -1.27814 1.31773 H -1.29977 -2.12605 -0.1982 H -1.80472 -0.00073 -1.27931 H -1.30145 2.1255 -0.19885 H -0.82278 1.27826 1.31708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0199 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.3919 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.4562 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.0759 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.076 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(3,11) 2.0202 calculate D2E/DX2 analytically ! ! R12 R(3,15) 2.4573 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.3916 calculate D2E/DX2 analytically ! ! R14 R(4,9) 2.3921 calculate D2E/DX2 analytically ! ! R15 R(5,9) 2.4562 calculate D2E/DX2 analytically ! ! R16 R(7,11) 2.4573 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.3916 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.3894 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(9,13) 1.076 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.3893 calculate D2E/DX2 analytically ! ! R22 R(10,14) 1.0759 calculate D2E/DX2 analytically ! ! R23 R(11,15) 1.076 calculate D2E/DX2 analytically ! ! R24 R(11,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.8907 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.9978 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 113.8187 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5074 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 118.1887 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 118.189 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 119.011 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.8747 calculate D2E/DX2 analytically ! ! A9 A(7,3,8) 113.8089 calculate D2E/DX2 analytically ! ! A10 A(10,9,12) 118.8864 calculate D2E/DX2 analytically ! ! A11 A(10,9,13) 119.0007 calculate D2E/DX2 analytically ! ! A12 A(12,9,13) 113.8208 calculate D2E/DX2 analytically ! ! A13 A(9,10,11) 120.5022 calculate D2E/DX2 analytically ! ! A14 A(9,10,14) 118.1916 calculate D2E/DX2 analytically ! ! A15 A(11,10,14) 118.1909 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 119.0103 calculate D2E/DX2 analytically ! ! A17 A(10,11,16) 118.8687 calculate D2E/DX2 analytically ! ! A18 A(15,11,16) 113.812 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 35.8256 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -164.481 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -177.7445 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -18.0511 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,7) 177.7853 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -35.811 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,7) 18.092 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,8) 164.4956 calculate D2E/DX2 analytically ! ! D9 D(12,9,10,11) 35.8253 calculate D2E/DX2 analytically ! ! D10 D(12,9,10,14) -164.4821 calculate D2E/DX2 analytically ! ! D11 D(13,9,10,11) -177.7429 calculate D2E/DX2 analytically ! ! D12 D(13,9,10,14) -18.0503 calculate D2E/DX2 analytically ! ! D13 D(9,10,11,15) 177.7779 calculate D2E/DX2 analytically ! ! D14 D(9,10,11,16) -35.824 calculate D2E/DX2 analytically ! ! D15 D(14,10,11,15) 18.0852 calculate D2E/DX2 analytically ! ! D16 D(14,10,11,16) 164.4833 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 68 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 0.976903 -1.206021 -0.257131 2 6 0 1.412335 0.000116 0.277552 3 6 0 0.976803 1.206498 -0.256471 4 1 0 0.822686 -1.277990 -1.317829 5 1 0 1.300522 -2.125572 0.198291 6 1 0 1.804328 -0.000142 1.279463 7 1 0 1.300747 2.125965 0.198877 8 1 0 0.822438 1.278675 -1.317121 9 6 0 -0.976420 -1.206332 0.257091 10 6 0 -1.412461 -0.000356 -0.277510 11 6 0 -0.977176 1.206132 0.256447 12 1 0 -0.821909 -1.278137 1.317731 13 1 0 -1.299767 -2.126047 -0.198203 14 1 0 -1.804719 -0.000731 -1.279306 15 1 0 -1.301447 2.125501 -0.198849 16 1 0 -0.822783 1.278261 1.317075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389336 0.000000 3 C 2.412519 1.389325 0.000000 4 H 1.074264 2.127553 2.706088 0.000000 5 H 1.075971 2.130102 3.378504 1.801484 0.000000 6 H 2.121296 1.075864 2.121289 3.056541 2.437254 7 H 3.378602 2.130229 1.075965 3.757107 4.251537 8 H 2.705763 2.127363 1.074252 2.556665 3.756852 9 C 2.019875 2.676207 3.146518 2.392131 2.456202 10 C 2.676397 2.878813 2.676849 2.776777 3.478966 11 C 3.146533 2.676692 2.020178 3.448001 4.036278 12 H 2.391885 2.776284 3.447737 3.106585 2.544800 13 H 2.456247 3.478852 4.036338 2.545107 2.630345 14 H 3.199216 3.573967 3.200071 2.921666 4.042371 15 H 4.036498 3.479774 2.457298 4.165070 4.999959 16 H 3.447993 2.776691 2.391591 4.023023 4.164875 6 7 8 9 10 6 H 0.000000 7 H 2.437538 0.000000 8 H 3.056424 1.801369 0.000000 9 C 3.198859 4.036469 3.448085 0.000000 10 C 3.573779 3.479896 2.776956 1.389354 0.000000 11 C 3.199754 2.457303 2.391650 2.412463 1.389314 12 H 2.920935 4.164783 4.022886 1.074238 2.127503 13 H 4.042076 4.999995 4.165077 1.075975 2.130153 14 H 4.424084 4.043733 2.922373 2.121336 1.075854 15 H 4.043464 2.632413 2.545297 3.378555 2.130207 16 H 2.921890 2.545260 3.105760 2.705619 2.127272 11 12 13 14 15 11 C 0.000000 12 H 2.705924 0.000000 13 H 3.378489 1.801487 0.000000 14 H 2.121292 3.056515 2.437361 0.000000 15 H 1.075958 3.756957 4.251549 2.437526 0.000000 16 H 1.074231 2.556399 3.756714 3.056340 1.801377 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 0.976903 -1.206021 -0.257131 2 6 0 1.412335 0.000116 0.277552 3 6 0 0.976803 1.206498 -0.256471 4 1 0 0.822686 -1.277990 -1.317829 5 1 0 1.300522 -2.125572 0.198291 6 1 0 1.804328 -0.000142 1.279463 7 1 0 1.300747 2.125965 0.198877 8 1 0 0.822438 1.278675 -1.317121 9 6 0 -0.976420 -1.206332 0.257091 10 6 0 -1.412461 -0.000356 -0.277510 11 6 0 -0.977176 1.206132 0.256447 12 1 0 -0.821909 -1.278137 1.317731 13 1 0 -1.299767 -2.126047 -0.198203 14 1 0 -1.804719 -0.000731 -1.279306 15 1 0 -1.301447 2.125501 -0.198849 16 1 0 -0.822783 1.278261 1.317075 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903460 4.0347545 2.4718805 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7658353890 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4907037. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.502811925 A.U. after 12 cycles Convg = 0.5556D-08 -V/T = 2.0046 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=4654508. 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= 1.31D-01 2.09D-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= 3.20D-02 6.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.10D-04 3.14D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.19D-07 7.09D-05. 9 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.34D-11 1.52D-06. Inverted reduced A of dimension 189 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 -- -10.17717 -10.17717 -10.17713 -10.17712 -10.16164 Alpha occ. eigenvalues -- -10.16163 -0.81451 -0.75881 -0.70221 -0.63727 Alpha occ. eigenvalues -- -0.55894 -0.54808 -0.47808 -0.45754 -0.43877 Alpha occ. eigenvalues -- -0.40979 -0.37581 -0.36450 -0.36006 -0.35379 Alpha occ. eigenvalues -- -0.33851 -0.25256 -0.19968 Alpha virt. eigenvalues -- 0.00389 0.05165 0.11150 0.11428 0.13293 Alpha virt. eigenvalues -- 0.14435 0.15184 0.15883 0.19250 0.19366 Alpha virt. eigenvalues -- 0.20282 0.20481 0.22885 0.31713 0.31985 Alpha virt. eigenvalues -- 0.36320 0.36656 0.52285 0.52922 0.53391 Alpha virt. eigenvalues -- 0.55883 0.58012 0.59208 0.62064 0.66468 Alpha virt. eigenvalues -- 0.67077 0.68070 0.68376 0.76769 0.77419 Alpha virt. eigenvalues -- 0.80842 0.83070 0.84454 0.87024 0.87918 Alpha virt. eigenvalues -- 0.89307 0.92624 0.96318 0.98055 0.99487 Alpha virt. eigenvalues -- 1.00042 1.01053 1.07356 1.15483 1.23592 Alpha virt. eigenvalues -- 1.25198 1.26896 1.30979 1.43110 1.53402 Alpha virt. eigenvalues -- 1.88378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.101200 0.533308 -0.056625 0.381592 0.360828 -0.052185 2 C 0.533308 4.871885 0.533415 -0.038567 -0.029078 0.383549 3 C -0.056625 0.533415 5.101046 -0.008573 0.006026 -0.052185 4 H 0.381592 -0.038567 -0.008573 0.589028 -0.042726 0.005678 5 H 0.360828 -0.029078 0.006026 -0.042726 0.593622 -0.007517 6 H -0.052185 0.383549 -0.052185 0.005678 -0.007517 0.618492 7 H 0.006025 -0.029066 0.360843 -0.000054 -0.000247 -0.007513 8 H -0.008573 -0.038599 0.381600 0.005063 -0.000054 0.005681 9 C 0.137138 -0.042298 -0.025256 -0.021682 -0.009787 -0.001191 10 C -0.042287 -0.058607 -0.042246 -0.007816 0.002194 -0.000475 11 C -0.025256 -0.042254 0.137069 -0.000448 0.000637 -0.001190 12 H -0.021700 -0.007826 -0.000448 0.002307 -0.002212 0.001610 13 H -0.009784 0.002195 0.000637 -0.002211 -0.000671 -0.000042 14 H -0.001191 -0.000476 -0.001189 0.001607 -0.000042 0.000032 15 H 0.000636 0.002191 -0.009751 -0.000038 -0.000002 -0.000042 16 H -0.000446 -0.007826 -0.021705 0.000072 -0.000038 0.001607 7 8 9 10 11 12 1 C 0.006025 -0.008573 0.137138 -0.042287 -0.025256 -0.021700 2 C -0.029066 -0.038599 -0.042298 -0.058607 -0.042254 -0.007826 3 C 0.360843 0.381600 -0.025256 -0.042246 0.137069 -0.000448 4 H -0.000054 0.005063 -0.021682 -0.007816 -0.000448 0.002307 5 H -0.000247 -0.000054 -0.009787 0.002194 0.000637 -0.002212 6 H -0.007513 0.005681 -0.001191 -0.000475 -0.001190 0.001610 7 H 0.593620 -0.042741 0.000636 0.002190 -0.009752 -0.000038 8 H -0.042741 0.589094 -0.000446 -0.007817 -0.021696 0.000072 9 C 0.000636 -0.000446 5.101192 0.533308 -0.056627 0.381597 10 C 0.002190 -0.007817 0.533308 4.871870 0.533413 -0.038574 11 C -0.009752 -0.021696 -0.056627 0.533413 5.101057 -0.008573 12 H -0.000038 0.000072 0.381597 -0.038574 -0.008573 0.589053 13 H -0.000002 -0.000038 0.360828 -0.029074 0.006026 -0.042724 14 H -0.000042 0.001605 -0.052182 0.383548 -0.052187 0.005679 15 H -0.000663 -0.002213 0.006026 -0.029070 0.360845 -0.000054 16 H -0.002214 0.002308 -0.008576 -0.038605 0.381609 0.005065 13 14 15 16 1 C -0.009784 -0.001191 0.000636 -0.000446 2 C 0.002195 -0.000476 0.002191 -0.007826 3 C 0.000637 -0.001189 -0.009751 -0.021705 4 H -0.002211 0.001607 -0.000038 0.000072 5 H -0.000671 -0.000042 -0.000002 -0.000038 6 H -0.000042 0.000032 -0.000042 0.001607 7 H -0.000002 -0.000042 -0.000663 -0.002214 8 H -0.000038 0.001605 -0.002213 0.002308 9 C 0.360828 -0.052182 0.006026 -0.008576 10 C -0.029074 0.383548 -0.029070 -0.038605 11 C 0.006026 -0.052187 0.360845 0.381609 12 H -0.042724 0.005679 -0.000054 0.005065 13 H 0.593615 -0.007515 -0.000247 -0.000054 14 H -0.007515 0.618494 -0.007514 0.005682 15 H -0.000247 -0.007514 0.593622 -0.042738 16 H -0.000054 0.005682 -0.042738 0.589109 Mulliken atomic charges: 1 1 C -0.302679 2 C -0.031946 3 C -0.302657 4 H 0.136768 5 H 0.129068 6 H 0.105693 7 H 0.129019 8 H 0.136754 9 C -0.302681 10 C -0.031952 11 C -0.302672 12 H 0.136768 13 H 0.129063 14 H 0.105690 15 H 0.129013 16 H 0.136752 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036844 2 C 0.073747 3 C -0.036884 9 C -0.036849 10 C 0.073737 11 C -0.036906 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.854133 2 C -0.359479 3 C -0.854389 4 H 0.351860 5 H 0.478575 6 H 0.407087 7 H 0.478827 8 H 0.351704 9 C -0.854135 10 C -0.359474 11 C -0.854423 12 H 0.351766 13 H 0.478594 14 H 0.407143 15 H 0.478815 16 H 0.351662 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.023697 2 C 0.047608 3 C -0.023859 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.023776 10 C 0.047669 11 C -0.023946 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): = 568.0112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0013 Z= 0.0000 Tot= 0.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5317 YY= -35.5790 ZZ= -36.3147 XY= -0.0013 XZ= 1.6716 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3899 YY= 2.5628 ZZ= 1.8271 XY= -0.0013 XZ= 1.6716 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0009 YYY= -0.0028 ZZZ= 0.0000 XYY= 0.0007 XXY= 0.0038 XXZ= -0.0015 XZZ= 0.0009 YZZ= -0.0025 YYZ= -0.0006 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -388.6277 YYYY= -313.0239 ZZZZ= -91.2170 XXXY= -0.0081 XXXZ= 10.3026 YYYX= -0.0015 YYYZ= 0.0013 ZZZX= 1.6250 ZZZY= 0.0004 XXYY= -111.2061 XXZZ= -73.1656 YYZZ= -69.2563 XXYZ= 0.0009 YYXZ= 3.3203 ZZXY= -0.0009 N-N= 2.317658353890D+02 E-N=-1.006684517297D+03 KE= 2.334404910470D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.955 -0.001 118.133 13.000 0.002 74.598 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 -0.003550730 -0.006217170 0.002577349 2 6 0.009193958 0.000045012 -0.000606465 3 6 -0.003517972 0.006172673 0.002452202 4 1 -0.001148116 -0.001266500 -0.009195395 5 1 0.003244093 -0.007977207 0.002626060 6 1 0.003243104 -0.000005676 0.009337884 7 1 0.003199160 0.007970455 0.002670643 8 1 -0.001127936 0.001279615 -0.009215130 9 6 0.003540341 -0.006212352 -0.002596524 10 6 -0.009166332 0.000015935 0.000595038 11 6 0.003506056 0.006186306 -0.002453837 12 1 0.001143002 -0.001274193 0.009214071 13 1 -0.003242623 -0.007974616 -0.002623291 14 1 -0.003243979 -0.000009726 -0.009344264 15 1 -0.003205588 0.007975955 -0.002667095 16 1 0.001133562 0.001291487 0.009228755 ------------------------------------------------------------------- Cartesian Forces: Max 0.009344264 RMS 0.005141499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017055988 RMS 0.005892942 Search for a saddle point. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02225 0.00587 0.01842 0.01927 0.02138 Eigenvalues --- 0.02263 0.02751 0.02751 0.03076 0.03088 Eigenvalues --- 0.03256 0.03364 0.05202 0.07012 0.07927 Eigenvalues --- 0.09432 0.11029 0.11256 0.11532 0.12274 Eigenvalues --- 0.12405 0.14353 0.14952 0.15755 0.16313 Eigenvalues --- 0.20171 0.21333 0.25313 0.35233 0.35241 Eigenvalues --- 0.36918 0.36929 0.38326 0.38387 0.40130 Eigenvalues --- 0.40519 0.41551 0.43081 0.44539 0.52468 Eigenvalues --- 0.52981 0.542111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R16 R12 R6 1 0.40193 -0.40190 0.24964 0.24962 -0.24909 R15 D3 D11 D5 D13 1 -0.24907 -0.15453 -0.15450 -0.15439 -0.15431 RFO step: Lambda0=1.622140103D-08 Lambda=-4.98981464D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02618738 RMS(Int)= 0.00015617 Iteration 2 RMS(Cart)= 0.00014478 RMS(Int)= 0.00005479 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62546 0.01706 0.00000 0.03183 0.03183 2.65730 R2 2.03006 0.00951 0.00000 0.02411 0.02410 2.05417 R3 2.03329 0.00710 0.00000 0.02241 0.02239 2.05568 R4 3.81701 -0.00046 0.00000 0.01416 0.01409 3.83110 R5 4.52001 -0.00032 0.00000 0.01853 0.01854 4.53855 R6 4.64163 0.00308 0.00000 0.04917 0.04919 4.69083 R7 2.62544 0.01702 0.00000 0.03189 0.03189 2.65733 R8 2.03309 0.00989 0.00000 0.02562 0.02562 2.05871 R9 2.03328 0.00713 0.00000 0.02244 0.02242 2.05570 R10 2.03004 0.00948 0.00000 0.02413 0.02412 2.05417 R11 3.81758 -0.00046 0.00000 0.01344 0.01336 3.83094 R12 4.64362 0.00302 0.00000 0.04733 0.04736 4.69098 R13 4.51945 -0.00025 0.00000 0.01893 0.01894 4.53839 R14 4.52047 -0.00034 0.00000 0.01814 0.01816 4.53863 R15 4.64155 0.00308 0.00000 0.04924 0.04927 4.69082 R16 4.64363 0.00302 0.00000 0.04732 0.04735 4.69098 R17 4.51956 -0.00027 0.00000 0.01882 0.01883 4.53839 R18 2.62550 0.01705 0.00000 0.03180 0.03180 2.65730 R19 2.03002 0.00951 0.00000 0.02415 0.02414 2.05416 R20 2.03330 0.00709 0.00000 0.02240 0.02239 2.05568 R21 2.62542 0.01705 0.00000 0.03191 0.03191 2.65733 R22 2.03307 0.00989 0.00000 0.02564 0.02564 2.05871 R23 2.03327 0.00713 0.00000 0.02245 0.02243 2.05570 R24 2.03000 0.00949 0.00000 0.02417 0.02416 2.05416 A1 2.07503 -0.00006 0.00000 -0.00336 -0.00345 2.07159 A2 2.07690 0.00205 0.00000 -0.00050 -0.00058 2.07633 A3 1.98651 -0.00120 0.00000 -0.00956 -0.00967 1.97684 A4 2.10325 0.00088 0.00000 0.00561 0.00552 2.10877 A5 2.06278 -0.00072 0.00000 -0.00650 -0.00658 2.05620 A6 2.06279 -0.00071 0.00000 -0.00651 -0.00659 2.05620 A7 2.07713 0.00201 0.00000 -0.00078 -0.00085 2.07628 A8 2.07476 -0.00001 0.00000 -0.00312 -0.00320 2.07155 A9 1.98634 -0.00119 0.00000 -0.00943 -0.00953 1.97681 A10 2.07496 -0.00004 0.00000 -0.00328 -0.00336 2.07159 A11 2.07695 0.00204 0.00000 -0.00055 -0.00063 2.07633 A12 1.98655 -0.00121 0.00000 -0.00959 -0.00970 1.97685 A13 2.10316 0.00090 0.00000 0.00570 0.00561 2.10877 A14 2.06283 -0.00073 0.00000 -0.00656 -0.00663 2.05620 A15 2.06282 -0.00072 0.00000 -0.00654 -0.00662 2.05620 A16 2.07712 0.00201 0.00000 -0.00078 -0.00085 2.07628 A17 2.07465 0.00001 0.00000 -0.00302 -0.00310 2.07155 A18 1.98639 -0.00121 0.00000 -0.00948 -0.00959 1.97681 D1 0.62527 0.00124 0.00000 0.03100 0.03096 0.65624 D2 -2.87073 -0.00064 0.00000 0.00636 0.00633 -2.86441 D3 -3.10223 0.00229 0.00000 0.00325 0.00330 -3.09893 D4 -0.31505 0.00040 0.00000 -0.02139 -0.02134 -0.33639 D5 3.10294 -0.00230 0.00000 -0.00377 -0.00381 3.09913 D6 -0.62502 -0.00121 0.00000 -0.03127 -0.03123 -0.65625 D7 0.31576 -0.00042 0.00000 0.02087 0.02082 0.33659 D8 2.87099 0.00067 0.00000 -0.00663 -0.00660 2.86439 D9 0.62527 0.00123 0.00000 0.03099 0.03095 0.65622 D10 -2.87075 -0.00065 0.00000 0.00637 0.00634 -2.86442 D11 -3.10220 0.00228 0.00000 0.00323 0.00327 -3.09893 D12 -0.31504 0.00041 0.00000 -0.02138 -0.02134 -0.33638 D13 3.10281 -0.00230 0.00000 -0.00367 -0.00371 3.09910 D14 -0.62525 -0.00119 0.00000 -0.03108 -0.03104 -0.65629 D15 0.31565 -0.00042 0.00000 0.02095 0.02091 0.33655 D16 2.87077 0.00068 0.00000 -0.00646 -0.00642 2.86435 Item Value Threshold Converged? Maximum Force 0.017056 0.000450 NO RMS Force 0.005893 0.000300 NO Maximum Displacement 0.054154 0.001800 NO RMS Displacement 0.026150 0.001200 NO Predicted change in Energy=-2.563036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982193 -1.222647 -0.251497 2 6 0 1.433807 0.000226 0.275733 3 6 0 0.981738 1.222990 -0.251410 4 1 0 0.828722 -1.303447 -1.324590 5 1 0 1.320381 -2.150219 0.205223 6 1 0 1.832985 0.000262 1.289387 7 1 0 1.319756 2.150638 0.205300 8 1 0 0.828263 1.303784 -1.324502 9 6 0 -0.981746 -1.222993 0.251506 10 6 0 -1.433807 -0.000279 -0.275708 11 6 0 -0.982159 1.222645 0.251423 12 1 0 -0.828199 -1.303744 1.324588 13 1 0 -1.319614 -2.150684 -0.205212 14 1 0 -1.833020 -0.000385 -1.289348 15 1 0 -1.320507 2.150168 -0.205297 16 1 0 -0.828714 1.303503 1.324512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406180 0.000000 3 C 2.445636 1.406200 0.000000 4 H 1.087019 2.150982 2.749184 0.000000 5 H 1.087821 2.154588 3.420779 1.816337 0.000000 6 H 2.143286 1.089421 2.143302 3.088864 2.462263 7 H 3.420769 2.154586 1.087830 3.809512 4.300857 8 H 2.749161 2.150976 1.087018 2.607231 3.809511 9 C 2.027330 2.707720 3.176637 2.401738 2.482273 10 C 2.707734 2.920154 2.707735 2.813795 3.526910 11 C 3.176643 2.707728 2.027247 3.484860 4.084120 12 H 2.401695 2.813736 3.484828 3.124665 2.566300 13 H 2.482279 3.526903 4.084119 2.566353 2.671710 14 H 3.239828 3.622381 3.239880 2.963796 4.098716 15 H 4.084170 3.527023 2.482361 4.218941 5.063215 16 H 3.484914 2.813801 2.401614 4.069524 4.218959 6 7 8 9 10 6 H 0.000000 7 H 2.462269 0.000000 8 H 3.088860 1.816321 0.000000 9 C 3.239793 4.084169 3.484901 0.000000 10 C 3.622355 3.527027 2.813806 1.406181 0.000000 11 C 3.239850 2.482360 2.401614 2.445639 1.406199 12 H 2.963709 4.218919 4.069489 1.087015 2.150984 13 H 4.098692 5.063217 4.218949 1.087821 2.154589 14 H 4.482128 4.098887 2.963869 2.143285 1.089420 15 H 4.098865 2.671999 2.566359 3.420767 2.154580 16 H 2.963835 2.566359 3.124556 2.749172 2.150974 11 12 13 14 15 11 C 0.000000 12 H 2.749187 0.000000 13 H 3.420781 1.816338 0.000000 14 H 2.143302 3.088863 2.462260 0.000000 15 H 1.087829 3.809518 4.300852 2.462258 0.000000 16 H 1.087016 2.607247 3.809521 3.088854 1.816320 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 0.980847 -1.222765 -0.256076 2 6 0 1.435072 0.000049 0.269042 3 6 0 0.980710 1.222871 -0.255991 4 1 0 0.822367 -1.303546 -1.328442 5 1 0 1.321038 -2.150380 0.199065 6 1 0 1.838968 0.000034 1.280826 7 1 0 1.320974 2.150476 0.199138 8 1 0 0.822248 1.303685 -1.328356 9 6 0 -0.980727 -1.222855 0.256072 10 6 0 -1.435081 -0.000082 -0.269032 11 6 0 -0.980822 1.222784 0.255987 12 1 0 -0.822194 -1.303625 1.328427 13 1 0 -1.320841 -2.150502 -0.199065 14 1 0 -1.839012 -0.000137 -1.280801 15 1 0 -1.321173 2.150350 -0.199154 16 1 0 -0.822369 1.303623 1.328350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4838569 3.9594036 2.4127389 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2103616976 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4907046. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.505445954 A.U. after 11 cycles Convg = 0.8528D-08 -V/T = 2.0061 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 -0.000238455 -0.000306546 0.000110275 2 6 0.000923641 -0.000001343 -0.000240049 3 6 -0.000245805 0.000310586 0.000101666 4 1 0.000114656 -0.000095078 -0.000525030 5 1 0.000426170 -0.000451377 0.000147621 6 1 0.000091192 0.000000151 0.000489980 7 1 0.000415729 0.000448510 0.000149447 8 1 0.000119822 0.000095467 -0.000528887 9 6 0.000239235 -0.000306054 -0.000113344 10 6 -0.000922710 -0.000003611 0.000239756 11 6 0.000245172 0.000311023 -0.000102380 12 1 -0.000116578 -0.000095464 0.000527868 13 1 -0.000426069 -0.000451286 -0.000147089 14 1 -0.000090742 0.000000090 -0.000490732 15 1 -0.000416232 0.000449176 -0.000149080 16 1 -0.000119026 0.000095758 0.000529979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923641 RMS 0.000347386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000956297 RMS 0.000333612 Search for a saddle point. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.02225 0.00626 0.01842 0.01934 0.02138 Eigenvalues --- 0.02263 0.02751 0.02751 0.03075 0.03088 Eigenvalues --- 0.03267 0.03459 0.05202 0.07012 0.07878 Eigenvalues --- 0.09432 0.11026 0.11255 0.11530 0.12270 Eigenvalues --- 0.12403 0.14352 0.14950 0.15755 0.16318 Eigenvalues --- 0.20170 0.21330 0.25311 0.35233 0.35240 Eigenvalues --- 0.36669 0.36917 0.38236 0.38387 0.40130 Eigenvalues --- 0.40519 0.41461 0.43081 0.44537 0.52467 Eigenvalues --- 0.52980 0.533471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R16 R12 R6 1 0.40381 -0.40369 0.24911 0.24909 -0.24850 R15 D3 D11 D5 D13 1 -0.24848 -0.15368 -0.15365 -0.15348 -0.15340 RFO step: Lambda0=6.964828905D-10 Lambda=-3.94489558D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00406869 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65730 0.00095 0.00000 0.00170 0.00170 2.65900 R2 2.05417 0.00046 0.00000 0.00139 0.00139 2.05556 R3 2.05568 0.00037 0.00000 0.00154 0.00154 2.05722 R4 3.83110 0.00003 0.00000 0.01011 0.01010 3.84120 R5 4.53855 0.00008 0.00000 0.01008 0.01008 4.54863 R6 4.69083 0.00036 0.00000 0.01417 0.01417 4.70500 R7 2.65733 0.00095 0.00000 0.00167 0.00167 2.65901 R8 2.05871 0.00049 0.00000 0.00148 0.00148 2.06019 R9 2.05570 0.00037 0.00000 0.00153 0.00153 2.05723 R10 2.05417 0.00046 0.00000 0.00140 0.00140 2.05556 R11 3.83094 0.00002 0.00000 0.01025 0.01025 3.84119 R12 4.69098 0.00035 0.00000 0.01404 0.01404 4.70503 R13 4.53839 0.00009 0.00000 0.01022 0.01022 4.54862 R14 4.53863 0.00008 0.00000 0.01001 0.01001 4.54864 R15 4.69082 0.00036 0.00000 0.01418 0.01418 4.70500 R16 4.69098 0.00035 0.00000 0.01404 0.01404 4.70502 R17 4.53839 0.00009 0.00000 0.01023 0.01023 4.54862 R18 2.65730 0.00095 0.00000 0.00170 0.00170 2.65900 R19 2.05416 0.00046 0.00000 0.00140 0.00140 2.05556 R20 2.05568 0.00037 0.00000 0.00154 0.00154 2.05722 R21 2.65733 0.00096 0.00000 0.00168 0.00168 2.65901 R22 2.05871 0.00049 0.00000 0.00148 0.00148 2.06019 R23 2.05570 0.00037 0.00000 0.00153 0.00153 2.05723 R24 2.05416 0.00046 0.00000 0.00140 0.00140 2.05556 A1 2.07159 0.00000 0.00000 0.00005 0.00005 2.07164 A2 2.07633 -0.00001 0.00000 -0.00129 -0.00129 2.07504 A3 1.97684 -0.00004 0.00000 -0.00038 -0.00038 1.97646 A4 2.10877 0.00014 0.00000 0.00188 0.00187 2.11064 A5 2.05620 -0.00010 0.00000 -0.00119 -0.00119 2.05502 A6 2.05620 -0.00010 0.00000 -0.00119 -0.00119 2.05501 A7 2.07628 -0.00001 0.00000 -0.00125 -0.00126 2.07503 A8 2.07155 0.00000 0.00000 0.00009 0.00009 2.07164 A9 1.97681 -0.00004 0.00000 -0.00035 -0.00035 1.97646 A10 2.07159 0.00000 0.00000 0.00005 0.00005 2.07164 A11 2.07633 -0.00001 0.00000 -0.00129 -0.00129 2.07504 A12 1.97685 -0.00004 0.00000 -0.00039 -0.00039 1.97646 A13 2.10877 0.00014 0.00000 0.00187 0.00187 2.11064 A14 2.05620 -0.00010 0.00000 -0.00119 -0.00119 2.05502 A15 2.05620 -0.00010 0.00000 -0.00119 -0.00119 2.05501 A16 2.07628 -0.00001 0.00000 -0.00125 -0.00125 2.07503 A17 2.07155 0.00001 0.00000 0.00009 0.00008 2.07164 A18 1.97681 -0.00004 0.00000 -0.00035 -0.00035 1.97646 D1 0.65624 0.00023 0.00000 0.00158 0.00158 0.65782 D2 -2.86441 0.00001 0.00000 -0.00015 -0.00016 -2.86456 D3 -3.09893 0.00014 0.00000 -0.00135 -0.00135 -3.10028 D4 -0.33639 -0.00008 0.00000 -0.00309 -0.00308 -0.33948 D5 3.09913 -0.00014 0.00000 0.00117 0.00117 3.10030 D6 -0.65625 -0.00023 0.00000 -0.00157 -0.00157 -0.65783 D7 0.33659 0.00008 0.00000 0.00291 0.00291 0.33950 D8 2.86439 0.00000 0.00000 0.00017 0.00017 2.86456 D9 0.65622 0.00023 0.00000 0.00160 0.00160 0.65782 D10 -2.86442 0.00001 0.00000 -0.00015 -0.00015 -2.86457 D11 -3.09893 0.00014 0.00000 -0.00135 -0.00135 -3.10028 D12 -0.33638 -0.00008 0.00000 -0.00310 -0.00310 -0.33948 D13 3.09910 -0.00014 0.00000 0.00119 0.00119 3.10029 D14 -0.65629 -0.00023 0.00000 -0.00155 -0.00155 -0.65783 D15 0.33655 0.00008 0.00000 0.00294 0.00294 0.33949 D16 2.86435 0.00000 0.00000 0.00020 0.00020 2.86455 Item Value Threshold Converged? Maximum Force 0.000956 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.010678 0.001800 NO RMS Displacement 0.004069 0.001200 NO Predicted change in Energy=-1.975420D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984861 -1.224081 -0.251853 2 6 0 1.436496 0.000241 0.274399 3 6 0 0.984424 1.224411 -0.251843 4 1 0 0.831788 -1.306339 -1.325640 5 1 0 1.326032 -2.151094 0.205724 6 1 0 1.835114 0.000307 1.289115 7 1 0 1.325286 2.151538 0.205738 8 1 0 0.831328 1.306622 -1.325630 9 6 0 -0.984415 -1.224430 0.251866 10 6 0 -1.436488 -0.000269 -0.274383 11 6 0 -0.984848 1.224061 0.251855 12 1 0 -0.831305 -1.306634 1.325651 13 1 0 -1.325258 -2.151565 -0.205710 14 1 0 -1.835112 -0.000345 -1.289098 15 1 0 -1.326040 2.151067 -0.205726 16 1 0 -0.831780 1.306329 1.325642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407081 0.000000 3 C 2.448492 1.407086 0.000000 4 H 1.087757 2.152428 2.753367 0.000000 5 H 1.088636 2.155264 3.423463 1.817405 0.000000 6 H 2.143977 1.090205 2.143981 3.090458 2.461998 7 H 3.423461 2.155264 1.088638 3.813866 4.302633 8 H 2.753367 2.152429 1.087757 2.612961 3.813867 9 C 2.032678 2.713141 3.182274 2.407036 2.489779 10 C 2.713144 2.924927 2.713146 2.820644 3.533846 11 C 3.182275 2.713144 2.032669 3.491645 4.090718 12 H 2.407030 2.820634 3.491640 3.129732 2.573218 13 H 2.489780 3.533844 4.090718 2.573227 2.683024 14 H 3.244326 3.626008 3.244334 2.969732 4.105246 15 H 4.090723 3.533862 2.489792 4.226593 5.070639 16 H 3.491654 2.820648 2.407025 4.077106 4.226600 6 7 8 9 10 6 H 0.000000 7 H 2.461996 0.000000 8 H 3.090459 1.817406 0.000000 9 C 3.244320 4.090723 3.491653 0.000000 10 C 3.626004 3.533863 2.820651 1.407081 0.000000 11 C 3.244329 2.489791 2.407026 2.448492 1.407086 12 H 2.969717 4.226588 4.077101 1.087757 2.152428 13 H 4.105241 5.070638 4.226600 1.088636 2.155264 14 H 4.485280 4.105271 2.969747 2.143977 1.090205 15 H 4.105267 2.683064 2.573229 3.423461 2.155264 16 H 2.969739 2.573227 3.129724 2.753369 2.152429 11 12 13 14 15 11 C 0.000000 12 H 2.753368 0.000000 13 H 3.423463 1.817406 0.000000 14 H 2.143981 3.090458 2.461997 0.000000 15 H 1.088638 3.813867 4.302633 2.461996 0.000000 16 H 1.087757 2.612964 3.813869 3.090459 1.817406 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 0.983707 -1.224238 -0.255504 2 6 0 1.437497 0.000006 0.269071 3 6 0 0.983689 1.224253 -0.255494 4 1 0 0.826645 -1.306470 -1.328717 5 1 0 1.326411 -2.151310 0.200807 6 1 0 1.839870 0.000004 1.282304 7 1 0 1.326402 2.151323 0.200821 8 1 0 0.826632 1.306491 -1.328707 9 6 0 -0.983690 -1.224250 0.255503 10 6 0 -1.437499 -0.000012 -0.269069 11 6 0 -0.983704 1.224241 0.255493 12 1 0 -0.826619 -1.306481 1.328714 13 1 0 -1.326384 -2.151327 -0.200806 14 1 0 -1.839877 -0.000019 -1.282300 15 1 0 -1.326430 2.151306 -0.200823 16 1 0 -0.826647 1.306483 1.328706 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4753388 3.9428275 2.4041489 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9060547619 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=4907046. SCF Done: E(RB3LYP) = -234.505467173 A.U. after 7 cycles Convg = 0.6539D-08 -V/T = 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034449 0.000027948 0.000015305 2 6 0.000072146 0.000000958 -0.000058460 3 6 0.000033825 -0.000028001 0.000015760 4 1 0.000010359 -0.000007037 -0.000014477 5 1 0.000039411 -0.000022101 -0.000005499 6 1 -0.000000859 0.000000034 0.000000177 7 1 0.000037893 0.000021184 -0.000005921 8 1 0.000010910 0.000007085 -0.000014723 9 6 -0.000034360 0.000027798 -0.000015494 10 6 -0.000071820 0.000001002 0.000058205 11 6 -0.000033977 -0.000028057 -0.000015686 12 1 -0.000010681 -0.000007105 0.000014777 13 1 -0.000039399 -0.000022059 0.000005585 14 1 0.000000904 0.000000052 -0.000000227 15 1 -0.000037919 0.000021173 0.000005974 16 1 -0.000010882 0.000007126 0.000014705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072146 RMS 0.000027171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046006 RMS 0.000017237 Search for a saddle point. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.02225 0.00564 0.01842 0.01933 0.02138 Eigenvalues --- 0.02263 0.02751 0.02751 0.03075 0.03088 Eigenvalues --- 0.03244 0.03370 0.05202 0.07012 0.07753 Eigenvalues --- 0.09432 0.11026 0.11254 0.11530 0.12268 Eigenvalues --- 0.12403 0.14352 0.14950 0.15755 0.16285 Eigenvalues --- 0.20170 0.21329 0.25294 0.35233 0.35240 Eigenvalues --- 0.36668 0.36917 0.38235 0.38387 0.40130 Eigenvalues --- 0.40519 0.41448 0.43081 0.44536 0.52467 Eigenvalues --- 0.52979 0.533501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R16 R12 R6 1 0.40384 -0.40378 -0.24900 -0.24898 0.24858 R15 D3 D11 D5 D13 1 0.24856 0.15358 0.15355 0.15341 0.15333 RFO step: Lambda0=6.735901767D-12 Lambda=-7.20159388D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076109 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65900 0.00000 0.00000 -0.00013 -0.00013 2.65886 R2 2.05556 0.00001 0.00000 0.00001 0.00001 2.05558 R3 2.05722 0.00000 0.00000 0.00007 0.00007 2.05730 R4 3.84120 0.00004 0.00000 0.00342 0.00342 3.84462 R5 4.54863 0.00000 0.00000 0.00228 0.00228 4.55090 R6 4.70500 0.00005 0.00000 0.00328 0.00328 4.70829 R7 2.65901 0.00000 0.00000 -0.00014 -0.00014 2.65886 R8 2.06019 0.00001 0.00000 0.00004 0.00004 2.06023 R9 2.05723 0.00000 0.00000 0.00007 0.00007 2.05730 R10 2.05556 0.00001 0.00000 0.00001 0.00001 2.05558 R11 3.84119 0.00004 0.00000 0.00343 0.00343 3.84462 R12 4.70503 0.00004 0.00000 0.00327 0.00327 4.70829 R13 4.54862 0.00000 0.00000 0.00228 0.00228 4.55090 R14 4.54864 0.00000 0.00000 0.00226 0.00226 4.55090 R15 4.70500 0.00005 0.00000 0.00329 0.00329 4.70829 R16 4.70502 0.00004 0.00000 0.00327 0.00327 4.70829 R17 4.54862 0.00000 0.00000 0.00228 0.00228 4.55090 R18 2.65900 0.00000 0.00000 -0.00013 -0.00013 2.65886 R19 2.05556 0.00001 0.00000 0.00001 0.00001 2.05558 R20 2.05722 0.00000 0.00000 0.00007 0.00007 2.05730 R21 2.65901 0.00000 0.00000 -0.00014 -0.00014 2.65886 R22 2.06019 0.00001 0.00000 0.00004 0.00004 2.06023 R23 2.05723 0.00000 0.00000 0.00007 0.00007 2.05730 R24 2.05556 0.00001 0.00000 0.00001 0.00001 2.05558 A1 2.07164 0.00000 0.00000 0.00018 0.00018 2.07182 A2 2.07504 0.00000 0.00000 0.00006 0.00006 2.07509 A3 1.97646 -0.00001 0.00000 0.00012 0.00012 1.97658 A4 2.11064 -0.00001 0.00000 0.00041 0.00041 2.11105 A5 2.05502 0.00000 0.00000 -0.00012 -0.00012 2.05489 A6 2.05501 0.00000 0.00000 -0.00012 -0.00012 2.05489 A7 2.07503 0.00000 0.00000 0.00006 0.00006 2.07509 A8 2.07164 0.00000 0.00000 0.00018 0.00018 2.07182 A9 1.97646 -0.00001 0.00000 0.00012 0.00012 1.97658 A10 2.07164 0.00000 0.00000 0.00017 0.00017 2.07182 A11 2.07504 0.00000 0.00000 0.00006 0.00006 2.07509 A12 1.97646 -0.00001 0.00000 0.00011 0.00011 1.97658 A13 2.11064 -0.00001 0.00000 0.00041 0.00041 2.11105 A14 2.05502 0.00000 0.00000 -0.00012 -0.00012 2.05489 A15 2.05501 0.00000 0.00000 -0.00012 -0.00012 2.05489 A16 2.07503 0.00000 0.00000 0.00006 0.00006 2.07509 A17 2.07164 0.00000 0.00000 0.00018 0.00018 2.07182 A18 1.97646 -0.00001 0.00000 0.00012 0.00012 1.97658 D1 0.65782 0.00003 0.00000 -0.00087 -0.00087 0.65695 D2 -2.86456 0.00000 0.00000 -0.00043 -0.00043 -2.86499 D3 -3.10028 0.00002 0.00000 -0.00023 -0.00023 -3.10051 D4 -0.33948 -0.00001 0.00000 0.00021 0.00021 -0.33927 D5 3.10030 -0.00002 0.00000 0.00022 0.00022 3.10051 D6 -0.65783 -0.00003 0.00000 0.00088 0.00088 -0.65695 D7 0.33950 0.00001 0.00000 -0.00023 -0.00023 0.33927 D8 2.86456 0.00000 0.00000 0.00044 0.00044 2.86499 D9 0.65782 0.00003 0.00000 -0.00087 -0.00087 0.65695 D10 -2.86457 0.00000 0.00000 -0.00043 -0.00043 -2.86499 D11 -3.10028 0.00002 0.00000 -0.00024 -0.00024 -3.10051 D12 -0.33948 -0.00001 0.00000 0.00021 0.00021 -0.33927 D13 3.10029 -0.00002 0.00000 0.00022 0.00022 3.10051 D14 -0.65783 -0.00003 0.00000 0.00088 0.00088 -0.65695 D15 0.33949 0.00001 0.00000 -0.00022 -0.00022 0.33927 D16 2.86455 0.00000 0.00000 0.00044 0.00044 2.86499 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001867 0.001800 NO RMS Displacement 0.000761 0.001200 YES Predicted change in Energy=-3.600761D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985764 -1.224159 -0.251970 2 6 0 1.436993 0.000244 0.274251 3 6 0 0.985329 1.224487 -0.251969 4 1 0 0.832311 -1.306540 -1.325700 5 1 0 1.327019 -2.151124 0.205736 6 1 0 1.835560 0.000314 1.289013 7 1 0 1.326257 2.151573 0.205736 8 1 0 0.831846 1.306813 -1.325699 9 6 0 -0.985319 -1.224509 0.251983 10 6 0 -1.436983 -0.000267 -0.274237 11 6 0 -0.985754 1.224137 0.251982 12 1 0 -0.831836 -1.306835 1.325714 13 1 0 -1.326245 -2.151596 -0.205721 14 1 0 -1.835550 -0.000338 -1.288999 15 1 0 -1.327012 2.151102 -0.205723 16 1 0 -0.832301 1.306518 1.325712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407010 0.000000 3 C 2.448646 1.407011 0.000000 4 H 1.087764 2.152479 2.753618 0.000000 5 H 1.088675 2.155267 3.423594 1.817513 0.000000 6 H 2.143855 1.090228 2.143855 3.090485 2.461867 7 H 3.423594 2.155267 1.088675 3.814161 4.302698 8 H 2.753617 2.152479 1.087764 2.613353 3.814161 9 C 2.034487 2.714426 3.183552 2.408234 2.491518 10 C 2.714427 2.925847 2.714427 2.821634 3.535007 11 C 3.183552 2.714427 2.034487 3.492673 4.091876 12 H 2.408234 2.821633 3.492673 3.130396 2.574458 13 H 2.491518 3.535007 4.091876 2.574458 2.684978 14 H 3.245455 3.626746 3.245457 2.970689 4.106331 15 H 4.091877 3.535009 2.491520 4.227565 5.071719 16 H 3.492673 2.821634 2.408233 4.077866 4.227564 6 7 8 9 10 6 H 0.000000 7 H 2.461868 0.000000 8 H 3.090485 1.817513 0.000000 9 C 3.245455 4.091877 3.492673 0.000000 10 C 3.626746 3.535009 2.821634 1.407010 0.000000 11 C 3.245456 2.491520 2.408233 2.448646 1.407011 12 H 2.970688 4.227565 4.077865 1.087764 2.152479 13 H 4.106331 5.071719 4.227565 1.088675 2.155267 14 H 4.485888 4.106334 2.970690 2.143855 1.090228 15 H 4.106334 2.684983 2.574459 3.423594 2.155267 16 H 2.970689 2.574459 3.130394 2.753617 2.152479 11 12 13 14 15 11 C 0.000000 12 H 2.753617 0.000000 13 H 3.423594 1.817513 0.000000 14 H 2.143855 3.090485 2.461867 0.000000 15 H 1.088675 3.814161 4.302698 2.461868 0.000000 16 H 1.087764 2.613353 3.814161 3.090485 1.817513 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 0.984656 -1.224323 -0.255416 2 6 0 1.437937 0.000000 0.269225 3 6 0 0.984656 1.224324 -0.255415 4 1 0 0.827440 -1.306676 -1.328604 5 1 0 1.327343 -2.151349 0.201095 6 1 0 1.840044 0.000000 1.282589 7 1 0 1.327344 2.151349 0.201096 8 1 0 0.827439 1.306677 -1.328603 9 6 0 -0.984655 -1.224323 0.255416 10 6 0 -1.437937 -0.000001 -0.269225 11 6 0 -0.984656 1.224323 0.255415 12 1 0 -0.827439 -1.306676 1.328604 13 1 0 -1.327342 -2.151349 -0.201095 14 1 0 -1.840045 -0.000001 -1.282589 15 1 0 -1.327345 2.151349 -0.201096 16 1 0 -0.827440 1.306677 1.328603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4748438 3.9385799 2.4024444 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8560044009 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=4907046. SCF Done: E(RB3LYP) = -234.505467503 A.U. after 7 cycles Convg = 0.7646D-08 -V/T = 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011586 0.000010633 -0.000001176 2 6 -0.000003852 0.000000154 -0.000013159 3 6 0.000011593 -0.000010771 -0.000001370 4 1 -0.000005887 0.000000237 0.000000146 5 1 0.000001611 0.000003547 -0.000009424 6 1 0.000004941 0.000000002 -0.000012366 7 1 0.000001494 -0.000003578 -0.000009369 8 1 -0.000005813 -0.000000222 0.000000159 9 6 -0.000011552 0.000010566 0.000001233 10 6 0.000003848 0.000000191 0.000013118 11 6 -0.000011566 -0.000010741 0.000001404 12 1 0.000005857 0.000000235 -0.000000163 13 1 -0.000001612 0.000003541 0.000009420 14 1 -0.000004948 -0.000000001 0.000012356 15 1 -0.000001497 -0.000003576 0.000009372 16 1 0.000005797 -0.000000218 -0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013159 RMS 0.000006889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015570 RMS 0.000004886 Search for a saddle point. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.02225 0.00485 0.01842 0.01933 0.02138 Eigenvalues --- 0.02263 0.02751 0.02751 0.03075 0.03088 Eigenvalues --- 0.03255 0.03376 0.05202 0.07012 0.07775 Eigenvalues --- 0.09432 0.11026 0.11255 0.11530 0.12268 Eigenvalues --- 0.12403 0.14352 0.14950 0.15755 0.16289 Eigenvalues --- 0.20170 0.21329 0.25295 0.35233 0.35240 Eigenvalues --- 0.36670 0.36917 0.38235 0.38387 0.40130 Eigenvalues --- 0.40519 0.41453 0.43081 0.44536 0.52467 Eigenvalues --- 0.52979 0.533471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R16 R12 R6 1 0.40380 -0.40378 -0.24903 -0.24901 0.24856 R15 D3 D11 D5 D13 1 0.24854 0.15359 0.15356 0.15344 0.15336 RFO step: Lambda0=1.041007558D-14 Lambda=-1.62096801D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010896 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65886 -0.00002 0.00000 -0.00007 -0.00007 2.65880 R2 2.05558 0.00000 0.00000 -0.00002 -0.00002 2.05556 R3 2.05730 -0.00001 0.00000 -0.00002 -0.00002 2.05728 R4 3.84462 0.00001 0.00000 0.00061 0.00061 3.84524 R5 4.55090 0.00000 0.00000 0.00034 0.00034 4.55124 R6 4.70829 0.00000 0.00000 0.00050 0.00050 4.70878 R7 2.65886 -0.00002 0.00000 -0.00007 -0.00007 2.65880 R8 2.06023 0.00000 0.00000 -0.00001 -0.00001 2.06022 R9 2.05730 -0.00001 0.00000 -0.00002 -0.00002 2.05728 R10 2.05558 0.00000 0.00000 -0.00002 -0.00002 2.05556 R11 3.84462 0.00001 0.00000 0.00061 0.00061 3.84524 R12 4.70829 0.00000 0.00000 0.00049 0.00049 4.70878 R13 4.55090 0.00000 0.00000 0.00034 0.00034 4.55124 R14 4.55090 0.00000 0.00000 0.00034 0.00034 4.55124 R15 4.70829 0.00000 0.00000 0.00050 0.00050 4.70878 R16 4.70829 0.00000 0.00000 0.00049 0.00049 4.70878 R17 4.55090 0.00000 0.00000 0.00034 0.00034 4.55124 R18 2.65886 -0.00002 0.00000 -0.00007 -0.00007 2.65880 R19 2.05558 0.00000 0.00000 -0.00002 -0.00002 2.05556 R20 2.05730 -0.00001 0.00000 -0.00002 -0.00002 2.05728 R21 2.65886 -0.00002 0.00000 -0.00007 -0.00007 2.65880 R22 2.06023 0.00000 0.00000 -0.00001 -0.00001 2.06022 R23 2.05730 -0.00001 0.00000 -0.00002 -0.00002 2.05728 R24 2.05558 0.00000 0.00000 -0.00002 -0.00002 2.05556 A1 2.07182 0.00000 0.00000 0.00004 0.00004 2.07185 A2 2.07509 0.00000 0.00000 0.00005 0.00005 2.07514 A3 1.97658 0.00000 0.00000 0.00004 0.00004 1.97662 A4 2.11105 0.00000 0.00000 0.00005 0.00005 2.11110 A5 2.05489 0.00000 0.00000 0.00001 0.00001 2.05490 A6 2.05489 0.00000 0.00000 0.00001 0.00001 2.05490 A7 2.07509 0.00000 0.00000 0.00005 0.00005 2.07514 A8 2.07182 0.00000 0.00000 0.00004 0.00004 2.07185 A9 1.97658 0.00000 0.00000 0.00004 0.00004 1.97662 A10 2.07182 0.00000 0.00000 0.00004 0.00004 2.07185 A11 2.07509 0.00000 0.00000 0.00005 0.00005 2.07514 A12 1.97658 0.00000 0.00000 0.00004 0.00004 1.97662 A13 2.11105 0.00000 0.00000 0.00005 0.00005 2.11110 A14 2.05489 0.00000 0.00000 0.00001 0.00001 2.05490 A15 2.05489 0.00000 0.00000 0.00001 0.00001 2.05490 A16 2.07509 0.00000 0.00000 0.00005 0.00005 2.07514 A17 2.07182 0.00000 0.00000 0.00004 0.00004 2.07185 A18 1.97658 0.00000 0.00000 0.00004 0.00004 1.97662 D1 0.65695 0.00000 0.00000 -0.00029 -0.00029 0.65666 D2 -2.86499 0.00000 0.00000 -0.00011 -0.00011 -2.86510 D3 -3.10051 0.00000 0.00000 -0.00006 -0.00006 -3.10057 D4 -0.33927 0.00000 0.00000 0.00012 0.00012 -0.33915 D5 3.10051 0.00000 0.00000 0.00005 0.00005 3.10057 D6 -0.65695 0.00000 0.00000 0.00029 0.00029 -0.65666 D7 0.33927 0.00000 0.00000 -0.00012 -0.00012 0.33915 D8 2.86499 0.00000 0.00000 0.00011 0.00011 2.86510 D9 0.65695 0.00000 0.00000 -0.00029 -0.00029 0.65666 D10 -2.86499 0.00000 0.00000 -0.00011 -0.00011 -2.86510 D11 -3.10051 0.00000 0.00000 -0.00006 -0.00006 -3.10057 D12 -0.33927 0.00000 0.00000 0.00012 0.00012 -0.33915 D13 3.10051 0.00000 0.00000 0.00005 0.00005 3.10057 D14 -0.65695 0.00000 0.00000 0.00029 0.00029 -0.65666 D15 0.33927 0.00000 0.00000 -0.00012 -0.00012 0.33915 D16 2.86499 0.00000 0.00000 0.00011 0.00011 2.86510 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000306 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-8.104832D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.407 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0878 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0887 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0345 -DE/DX = 0.0 ! ! R5 R(1,12) 2.4082 -DE/DX = 0.0 ! ! R6 R(1,13) 2.4915 -DE/DX = 0.0 ! ! R7 R(2,3) 1.407 -DE/DX = 0.0 ! ! R8 R(2,6) 1.0902 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0887 -DE/DX = 0.0 ! ! R10 R(3,8) 1.0878 -DE/DX = 0.0 ! ! R11 R(3,11) 2.0345 -DE/DX = 0.0 ! ! R12 R(3,15) 2.4915 -DE/DX = 0.0 ! ! R13 R(3,16) 2.4082 -DE/DX = 0.0 ! ! R14 R(4,9) 2.4082 -DE/DX = 0.0 ! ! R15 R(5,9) 2.4915 -DE/DX = 0.0 ! ! R16 R(7,11) 2.4915 -DE/DX = 0.0 ! ! R17 R(8,11) 2.4082 -DE/DX = 0.0 ! ! R18 R(9,10) 1.407 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0878 -DE/DX = 0.0 ! ! R20 R(9,13) 1.0887 -DE/DX = 0.0 ! ! R21 R(10,11) 1.407 -DE/DX = 0.0 ! ! R22 R(10,14) 1.0902 -DE/DX = 0.0 ! ! R23 R(11,15) 1.0887 -DE/DX = 0.0 ! ! R24 R(11,16) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.7063 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.894 -DE/DX = 0.0 ! ! A3 A(4,1,5) 113.2495 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9543 -DE/DX = 0.0 ! ! A5 A(1,2,6) 117.7367 -DE/DX = 0.0 ! ! A6 A(3,2,6) 117.7367 -DE/DX = 0.0 ! ! A7 A(2,3,7) 118.894 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.7063 -DE/DX = 0.0 ! ! A9 A(7,3,8) 113.2495 -DE/DX = 0.0 ! ! A10 A(10,9,12) 118.7063 -DE/DX = 0.0 ! ! A11 A(10,9,13) 118.894 -DE/DX = 0.0 ! ! A12 A(12,9,13) 113.2495 -DE/DX = 0.0 ! ! A13 A(9,10,11) 120.9543 -DE/DX = 0.0 ! ! A14 A(9,10,14) 117.7367 -DE/DX = 0.0 ! ! A15 A(11,10,14) 117.7367 -DE/DX = 0.0 ! ! A16 A(10,11,15) 118.894 -DE/DX = 0.0 ! ! A17 A(10,11,16) 118.7063 -DE/DX = 0.0 ! ! A18 A(15,11,16) 113.2495 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 37.6404 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -164.1521 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -177.6462 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -19.4387 -DE/DX = 0.0 ! ! D5 D(1,2,3,7) 177.6464 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -37.6404 -DE/DX = 0.0 ! ! D7 D(6,2,3,7) 19.4388 -DE/DX = 0.0 ! ! D8 D(6,2,3,8) 164.1521 -DE/DX = 0.0 ! ! D9 D(12,9,10,11) 37.6404 -DE/DX = 0.0 ! ! D10 D(12,9,10,14) -164.1521 -DE/DX = 0.0 ! ! D11 D(13,9,10,11) -177.6462 -DE/DX = 0.0 ! ! D12 D(13,9,10,14) -19.4387 -DE/DX = 0.0 ! ! D13 D(9,10,11,15) 177.6464 -DE/DX = 0.0 ! ! D14 D(9,10,11,16) -37.6404 -DE/DX = 0.0 ! ! D15 D(14,10,11,15) 19.4388 -DE/DX = 0.0 ! ! D16 D(14,10,11,16) 164.1521 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985764 -1.224159 -0.251970 2 6 0 1.436993 0.000244 0.274251 3 6 0 0.985329 1.224487 -0.251969 4 1 0 0.832311 -1.306540 -1.325700 5 1 0 1.327019 -2.151124 0.205736 6 1 0 1.835560 0.000314 1.289013 7 1 0 1.326257 2.151573 0.205736 8 1 0 0.831846 1.306813 -1.325699 9 6 0 -0.985319 -1.224509 0.251983 10 6 0 -1.436983 -0.000267 -0.274237 11 6 0 -0.985754 1.224137 0.251982 12 1 0 -0.831836 -1.306835 1.325714 13 1 0 -1.326245 -2.151596 -0.205721 14 1 0 -1.835550 -0.000338 -1.288999 15 1 0 -1.327012 2.151102 -0.205723 16 1 0 -0.832301 1.306518 1.325712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407010 0.000000 3 C 2.448646 1.407011 0.000000 4 H 1.087764 2.152479 2.753618 0.000000 5 H 1.088675 2.155267 3.423594 1.817513 0.000000 6 H 2.143855 1.090228 2.143855 3.090485 2.461867 7 H 3.423594 2.155267 1.088675 3.814161 4.302698 8 H 2.753617 2.152479 1.087764 2.613353 3.814161 9 C 2.034487 2.714426 3.183552 2.408234 2.491518 10 C 2.714427 2.925847 2.714427 2.821634 3.535007 11 C 3.183552 2.714427 2.034487 3.492673 4.091876 12 H 2.408234 2.821633 3.492673 3.130396 2.574458 13 H 2.491518 3.535007 4.091876 2.574458 2.684978 14 H 3.245455 3.626746 3.245457 2.970689 4.106331 15 H 4.091877 3.535009 2.491520 4.227565 5.071719 16 H 3.492673 2.821634 2.408233 4.077866 4.227564 6 7 8 9 10 6 H 0.000000 7 H 2.461868 0.000000 8 H 3.090485 1.817513 0.000000 9 C 3.245455 4.091877 3.492673 0.000000 10 C 3.626746 3.535009 2.821634 1.407010 0.000000 11 C 3.245456 2.491520 2.408233 2.448646 1.407011 12 H 2.970688 4.227565 4.077865 1.087764 2.152479 13 H 4.106331 5.071719 4.227565 1.088675 2.155267 14 H 4.485888 4.106334 2.970690 2.143855 1.090228 15 H 4.106334 2.684983 2.574459 3.423594 2.155267 16 H 2.970689 2.574459 3.130394 2.753617 2.152479 11 12 13 14 15 11 C 0.000000 12 H 2.753617 0.000000 13 H 3.423594 1.817513 0.000000 14 H 2.143855 3.090485 2.461867 0.000000 15 H 1.088675 3.814161 4.302698 2.461868 0.000000 16 H 1.087764 2.613353 3.814161 3.090485 1.817513 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 0.984656 -1.224323 -0.255416 2 6 0 1.437937 0.000000 0.269225 3 6 0 0.984656 1.224324 -0.255415 4 1 0 0.827440 -1.306676 -1.328604 5 1 0 1.327343 -2.151349 0.201095 6 1 0 1.840044 0.000000 1.282589 7 1 0 1.327344 2.151349 0.201096 8 1 0 0.827439 1.306677 -1.328603 9 6 0 -0.984655 -1.224323 0.255416 10 6 0 -1.437937 -0.000001 -0.269225 11 6 0 -0.984656 1.224323 0.255415 12 1 0 -0.827439 -1.306676 1.328604 13 1 0 -1.327342 -2.151349 -0.201095 14 1 0 -1.840045 -0.000001 -1.282589 15 1 0 -1.327345 2.151349 -0.201096 16 1 0 -0.827440 1.306677 1.328603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4748438 3.9385799 2.4024444 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18283 -10.18283 -10.18281 -10.18280 -10.16816 Alpha occ. eigenvalues -- -10.16815 -0.80641 -0.75363 -0.69793 -0.63532 Alpha occ. eigenvalues -- -0.55680 -0.54372 -0.47220 -0.45391 -0.43431 Alpha occ. eigenvalues -- -0.40684 -0.37415 -0.35978 -0.35794 -0.35361 Alpha occ. eigenvalues -- -0.33595 -0.25296 -0.19968 Alpha virt. eigenvalues -- -0.00255 0.04722 0.10968 0.11102 0.12956 Alpha virt. eigenvalues -- 0.14051 0.14951 0.15433 0.18824 0.18925 Alpha virt. eigenvalues -- 0.19794 0.19832 0.22205 0.31015 0.31530 Alpha virt. eigenvalues -- 0.35597 0.35823 0.52184 0.53340 0.54044 Alpha virt. eigenvalues -- 0.55064 0.57940 0.58695 0.61919 0.66405 Alpha virt. eigenvalues -- 0.66837 0.67394 0.68273 0.75728 0.75797 Alpha virt. eigenvalues -- 0.80367 0.82198 0.83396 0.85795 0.86421 Alpha virt. eigenvalues -- 0.88576 0.91686 0.95304 0.96653 0.98292 Alpha virt. eigenvalues -- 0.98897 0.99555 1.05754 1.13967 1.22362 Alpha virt. eigenvalues -- 1.23829 1.25200 1.29000 1.41577 1.51105 Alpha virt. eigenvalues -- 1.84540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.102993 0.522654 -0.054946 0.378846 0.359116 -0.051088 2 C 0.522654 4.889676 0.522654 -0.037797 -0.028876 0.380873 3 C -0.054946 0.522654 5.102993 -0.007505 0.005434 -0.051088 4 H 0.378846 -0.037797 -0.007505 0.588953 -0.042283 0.005261 5 H 0.359116 -0.028876 0.005434 -0.042283 0.594025 -0.007042 6 H -0.051088 0.380873 -0.051088 0.005261 -0.007042 0.618116 7 H 0.005434 -0.028876 0.359116 -0.000067 -0.000210 -0.007042 8 H -0.007505 -0.037797 0.378846 0.004511 -0.000067 0.005261 9 C 0.136583 -0.039182 -0.022149 -0.021163 -0.009110 -0.000981 10 C -0.039182 -0.053872 -0.039182 -0.007238 0.002008 -0.000457 11 C -0.022149 -0.039182 0.136584 -0.000280 0.000541 -0.000981 12 H -0.021163 -0.007238 -0.000280 0.002094 -0.001992 0.001396 13 H -0.009110 0.002008 0.000541 -0.001992 -0.000454 -0.000039 14 H -0.000981 -0.000457 -0.000981 0.001396 -0.000039 0.000027 15 H 0.000541 0.002008 -0.009110 -0.000033 -0.000002 -0.000039 16 H -0.000280 -0.007238 -0.021163 0.000055 -0.000033 0.001396 7 8 9 10 11 12 1 C 0.005434 -0.007505 0.136583 -0.039182 -0.022149 -0.021163 2 C -0.028876 -0.037797 -0.039182 -0.053872 -0.039182 -0.007238 3 C 0.359116 0.378846 -0.022149 -0.039182 0.136584 -0.000280 4 H -0.000067 0.004511 -0.021163 -0.007238 -0.000280 0.002094 5 H -0.000210 -0.000067 -0.009110 0.002008 0.000541 -0.001992 6 H -0.007042 0.005261 -0.000981 -0.000457 -0.000981 0.001396 7 H 0.594025 -0.042283 0.000541 0.002008 -0.009110 -0.000033 8 H -0.042283 0.588953 -0.000280 -0.007238 -0.021163 0.000055 9 C 0.000541 -0.000280 5.102993 0.522654 -0.054946 0.378846 10 C 0.002008 -0.007238 0.522654 4.889676 0.522654 -0.037797 11 C -0.009110 -0.021163 -0.054946 0.522654 5.102993 -0.007505 12 H -0.000033 0.000055 0.378846 -0.037797 -0.007505 0.588953 13 H -0.000002 -0.000033 0.359116 -0.028876 0.005434 -0.042283 14 H -0.000039 0.001396 -0.051088 0.380873 -0.051088 0.005261 15 H -0.000454 -0.001992 0.005434 -0.028876 0.359116 -0.000067 16 H -0.001992 0.002094 -0.007505 -0.037797 0.378846 0.004511 13 14 15 16 1 C -0.009110 -0.000981 0.000541 -0.000280 2 C 0.002008 -0.000457 0.002008 -0.007238 3 C 0.000541 -0.000981 -0.009110 -0.021163 4 H -0.001992 0.001396 -0.000033 0.000055 5 H -0.000454 -0.000039 -0.000002 -0.000033 6 H -0.000039 0.000027 -0.000039 0.001396 7 H -0.000002 -0.000039 -0.000454 -0.001992 8 H -0.000033 0.001396 -0.001992 0.002094 9 C 0.359116 -0.051088 0.005434 -0.007505 10 C -0.028876 0.380873 -0.028876 -0.037797 11 C 0.005434 -0.051088 0.359116 0.378846 12 H -0.042283 0.005261 -0.000067 0.004511 13 H 0.594025 -0.007042 -0.000210 -0.000067 14 H -0.007042 0.618116 -0.007042 0.005261 15 H -0.000210 -0.007042 0.594025 -0.042283 16 H -0.000067 0.005261 -0.042283 0.588953 Mulliken atomic charges: 1 1 C -0.299763 2 C -0.039357 3 C -0.299763 4 H 0.137243 5 H 0.128985 6 H 0.106427 7 H 0.128985 8 H 0.137243 9 C -0.299763 10 C -0.039357 11 C -0.299763 12 H 0.137243 13 H 0.128985 14 H 0.106427 15 H 0.128985 16 H 0.137243 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033535 2 C 0.067070 3 C -0.033535 9 C -0.033535 10 C 0.067070 11 C -0.033535 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 581.2869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6037 YY= -35.5609 ZZ= -36.4986 XY= 0.0000 XZ= 1.7254 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3826 YY= 2.6602 ZZ= 1.7224 XY= 0.0000 XZ= 1.7254 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -400.2105 YYYY= -322.1367 ZZZZ= -91.9689 XXXY= 0.0000 XXXZ= 10.9802 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.6388 ZZZY= 0.0000 XXYY= -113.9004 XXZZ= -75.0857 YYZZ= -71.0199 XXYZ= 0.0000 YYXZ= 3.3003 ZZXY= 0.0000 N-N= 2.288560044009D+02 E-N=-1.000581463388D+03 KE= 2.330633932455D+02 1|1|UNPC-CH-135-26|FTS|RB3LYP|6-31G|C6H10|LW507|19-Feb-2010|0||# opt=( calcfc,ts,noeigen) freq b3lyp/6-31g geom=connectivity||Title Card Requ ired||0,1|C,0.9857641602,-1.2241591506,-0.2519695914|C,1.436992987,0.0 002438429,0.2742507806|C,0.9853292646,1.2244870476,-0.2519690102|H,0.8 323109375,-1.3065398485,-1.3256997632|H,1.3270194566,-2.1511244551,0.2 057356696|H,1.8355596698,0.0003143679,1.289012674|H,1.3262569259,2.151 5733337,0.205735518|H,0.831846475,1.3068130899,-1.325699213|C,-0.98531 8943,-1.2245092879,0.2519834659|C,-1.4369831042,-0.0002670038,-0.27423 71449|C,-0.9857544023,1.224136821,0.2519820967|H,-0.8318358904,-1.3068 350131,1.325713619|H,-1.32624489,-2.1515960143,-0.2057212844|H,-1.8355 500709,-0.0003384685,-1.2889989138|H,-1.3270115783,2.1511017217,-0.205 7227168|H,-0.8323006073,1.3065177873,1.3257122639||Version=IA32W-G09Re vA.02|State=1-A|HF=-234.5054675|RMSD=7.646e-009|RMSF=6.889e-006|Dipole =0.0000002,-0.0000011,0.|Quadrupole=-3.2672664,1.9777911,1.2894753,-0. 0009319,1.2669397,0.000225|PG=C01 [X(C6H10)]||@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 5 minutes 57.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 19 20:13:47 2010. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G 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=1,6=6,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: H:\3rd year - hunt\physical comp\Chair_ts_B3LYP.chk Charge = 0 Multiplicity = 1 C,0,0.9857641602,-1.2241591506,-0.2519695914 C,0,1.436992987,0.0002438429,0.2742507806 C,0,0.9853292646,1.2244870476,-0.2519690102 H,0,0.8323109375,-1.3065398485,-1.3256997632 H,0,1.3270194566,-2.1511244551,0.2057356696 H,0,1.8355596698,0.0003143679,1.289012674 H,0,1.3262569259,2.1515733337,0.205735518 H,0,0.831846475,1.3068130899,-1.325699213 C,0,-0.985318943,-1.2245092879,0.2519834659 C,0,-1.4369831042,-0.0002670038,-0.2742371449 C,0,-0.9857544023,1.224136821,0.2519820967 H,0,-0.8318358904,-1.3068350131,1.325713619 H,0,-1.32624489,-2.1515960143,-0.2057212844 H,0,-1.8355500709,-0.0003384685,-1.2889989138 H,0,-1.3270115783,2.1511017217,-0.2057227168 H,0,-0.8323006073,1.3065177873,1.3257122639 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.407 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0878 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0345 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.4082 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.4915 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.407 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.0902 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0887 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.0878 calculate D2E/DX2 analytically ! ! R11 R(3,11) 2.0345 calculate D2E/DX2 analytically ! ! R12 R(3,15) 2.4915 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.4082 calculate D2E/DX2 analytically ! ! R14 R(4,9) 2.4082 calculate D2E/DX2 analytically ! ! R15 R(5,9) 2.4915 calculate D2E/DX2 analytically ! ! R16 R(7,11) 2.4915 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.4082 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.407 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.0878 calculate D2E/DX2 analytically ! ! R20 R(9,13) 1.0887 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.407 calculate D2E/DX2 analytically ! ! R22 R(10,14) 1.0902 calculate D2E/DX2 analytically ! ! R23 R(11,15) 1.0887 calculate D2E/DX2 analytically ! ! R24 R(11,16) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.7063 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.894 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 113.2495 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.9543 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 117.7367 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 117.7367 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 118.894 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.7063 calculate D2E/DX2 analytically ! ! A9 A(7,3,8) 113.2495 calculate D2E/DX2 analytically ! ! A10 A(10,9,12) 118.7063 calculate D2E/DX2 analytically ! ! A11 A(10,9,13) 118.894 calculate D2E/DX2 analytically ! ! A12 A(12,9,13) 113.2495 calculate D2E/DX2 analytically ! ! A13 A(9,10,11) 120.9543 calculate D2E/DX2 analytically ! ! A14 A(9,10,14) 117.7367 calculate D2E/DX2 analytically ! ! A15 A(11,10,14) 117.7367 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 118.894 calculate D2E/DX2 analytically ! ! A17 A(10,11,16) 118.7063 calculate D2E/DX2 analytically ! ! A18 A(15,11,16) 113.2495 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 37.6404 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -164.1521 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -177.6462 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -19.4387 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,7) 177.6464 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -37.6404 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,7) 19.4388 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,8) 164.1521 calculate D2E/DX2 analytically ! ! D9 D(12,9,10,11) 37.6404 calculate D2E/DX2 analytically ! ! D10 D(12,9,10,14) -164.1521 calculate D2E/DX2 analytically ! ! D11 D(13,9,10,11) -177.6462 calculate D2E/DX2 analytically ! ! D12 D(13,9,10,14) -19.4387 calculate D2E/DX2 analytically ! ! D13 D(9,10,11,15) 177.6464 calculate D2E/DX2 analytically ! ! D14 D(9,10,11,16) -37.6404 calculate D2E/DX2 analytically ! ! D15 D(14,10,11,15) 19.4388 calculate D2E/DX2 analytically ! ! D16 D(14,10,11,16) 164.1521 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 0.985764 -1.224159 -0.251970 2 6 0 1.436993 0.000244 0.274251 3 6 0 0.985329 1.224487 -0.251969 4 1 0 0.832311 -1.306540 -1.325700 5 1 0 1.327019 -2.151124 0.205736 6 1 0 1.835560 0.000314 1.289013 7 1 0 1.326257 2.151573 0.205736 8 1 0 0.831846 1.306813 -1.325699 9 6 0 -0.985319 -1.224509 0.251983 10 6 0 -1.436983 -0.000267 -0.274237 11 6 0 -0.985754 1.224137 0.251982 12 1 0 -0.831836 -1.306835 1.325714 13 1 0 -1.326245 -2.151596 -0.205721 14 1 0 -1.835550 -0.000338 -1.288999 15 1 0 -1.327012 2.151102 -0.205723 16 1 0 -0.832301 1.306518 1.325712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407010 0.000000 3 C 2.448646 1.407011 0.000000 4 H 1.087764 2.152479 2.753618 0.000000 5 H 1.088675 2.155267 3.423594 1.817513 0.000000 6 H 2.143855 1.090228 2.143855 3.090485 2.461867 7 H 3.423594 2.155267 1.088675 3.814161 4.302698 8 H 2.753617 2.152479 1.087764 2.613353 3.814161 9 C 2.034487 2.714426 3.183552 2.408234 2.491518 10 C 2.714427 2.925847 2.714427 2.821634 3.535007 11 C 3.183552 2.714427 2.034487 3.492673 4.091876 12 H 2.408234 2.821633 3.492673 3.130396 2.574458 13 H 2.491518 3.535007 4.091876 2.574458 2.684978 14 H 3.245455 3.626746 3.245457 2.970689 4.106331 15 H 4.091877 3.535009 2.491520 4.227565 5.071719 16 H 3.492673 2.821634 2.408233 4.077866 4.227564 6 7 8 9 10 6 H 0.000000 7 H 2.461868 0.000000 8 H 3.090485 1.817513 0.000000 9 C 3.245455 4.091877 3.492673 0.000000 10 C 3.626746 3.535009 2.821634 1.407010 0.000000 11 C 3.245456 2.491520 2.408233 2.448646 1.407011 12 H 2.970688 4.227565 4.077865 1.087764 2.152479 13 H 4.106331 5.071719 4.227565 1.088675 2.155267 14 H 4.485888 4.106334 2.970690 2.143855 1.090228 15 H 4.106334 2.684983 2.574459 3.423594 2.155267 16 H 2.970689 2.574459 3.130394 2.753617 2.152479 11 12 13 14 15 11 C 0.000000 12 H 2.753617 0.000000 13 H 3.423594 1.817513 0.000000 14 H 2.143855 3.090485 2.461867 0.000000 15 H 1.088675 3.814161 4.302698 2.461868 0.000000 16 H 1.087764 2.613353 3.814161 3.090485 1.817513 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 0.984656 -1.224323 -0.255416 2 6 0 1.437937 0.000000 0.269225 3 6 0 0.984656 1.224324 -0.255415 4 1 0 0.827440 -1.306676 -1.328604 5 1 0 1.327343 -2.151349 0.201095 6 1 0 1.840044 0.000000 1.282589 7 1 0 1.327344 2.151349 0.201096 8 1 0 0.827439 1.306677 -1.328603 9 6 0 -0.984655 -1.224323 0.255416 10 6 0 -1.437937 -0.000001 -0.269225 11 6 0 -0.984656 1.224323 0.255415 12 1 0 -0.827439 -1.306676 1.328604 13 1 0 -1.327342 -2.151349 -0.201095 14 1 0 -1.840045 -0.000001 -1.282589 15 1 0 -1.327345 2.151349 -0.201096 16 1 0 -0.827440 1.306677 1.328603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4748438 3.9385799 2.4024444 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8560044009 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: H:\3rd year - hunt\physical comp\C hair_ts_B3LYP.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=4907046. SCF Done: E(RB3LYP) = -234.505467503 A.U. after 1 cycles Convg = 0.1659D-08 -V/T = 2.0062 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4654508. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D+02 7.59D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D+01 8.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-02 7.21D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-05 2.33D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-08 4.55D-05. 12 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-11 6.77D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-15 1.46D-08. Inverted reduced A of dimension 255 with in-core refinement. Isotropic polarizability for W= 0.000000 66.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18283 -10.18283 -10.18281 -10.18280 -10.16816 Alpha occ. eigenvalues -- -10.16815 -0.80641 -0.75363 -0.69793 -0.63532 Alpha occ. eigenvalues -- -0.55680 -0.54372 -0.47220 -0.45391 -0.43431 Alpha occ. eigenvalues -- -0.40684 -0.37415 -0.35978 -0.35794 -0.35361 Alpha occ. eigenvalues -- -0.33595 -0.25296 -0.19968 Alpha virt. eigenvalues -- -0.00255 0.04722 0.10968 0.11102 0.12956 Alpha virt. eigenvalues -- 0.14051 0.14951 0.15433 0.18824 0.18925 Alpha virt. eigenvalues -- 0.19794 0.19832 0.22205 0.31015 0.31530 Alpha virt. eigenvalues -- 0.35597 0.35823 0.52184 0.53340 0.54044 Alpha virt. eigenvalues -- 0.55064 0.57940 0.58695 0.61919 0.66405 Alpha virt. eigenvalues -- 0.66837 0.67394 0.68273 0.75728 0.75797 Alpha virt. eigenvalues -- 0.80367 0.82198 0.83396 0.85795 0.86421 Alpha virt. eigenvalues -- 0.88576 0.91686 0.95304 0.96653 0.98292 Alpha virt. eigenvalues -- 0.98897 0.99555 1.05754 1.13967 1.22362 Alpha virt. eigenvalues -- 1.23829 1.25200 1.29000 1.41577 1.51105 Alpha virt. eigenvalues -- 1.84540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.102993 0.522654 -0.054946 0.378846 0.359115 -0.051088 2 C 0.522654 4.889676 0.522654 -0.037797 -0.028876 0.380873 3 C -0.054946 0.522654 5.102992 -0.007505 0.005434 -0.051088 4 H 0.378846 -0.037797 -0.007505 0.588953 -0.042283 0.005261 5 H 0.359115 -0.028876 0.005434 -0.042283 0.594025 -0.007042 6 H -0.051088 0.380873 -0.051088 0.005261 -0.007042 0.618116 7 H 0.005434 -0.028876 0.359116 -0.000067 -0.000210 -0.007042 8 H -0.007505 -0.037797 0.378846 0.004511 -0.000067 0.005261 9 C 0.136583 -0.039182 -0.022149 -0.021163 -0.009110 -0.000981 10 C -0.039182 -0.053872 -0.039182 -0.007238 0.002008 -0.000457 11 C -0.022149 -0.039182 0.136584 -0.000280 0.000541 -0.000981 12 H -0.021163 -0.007238 -0.000280 0.002094 -0.001992 0.001396 13 H -0.009110 0.002008 0.000541 -0.001992 -0.000454 -0.000039 14 H -0.000981 -0.000457 -0.000981 0.001396 -0.000039 0.000027 15 H 0.000541 0.002008 -0.009110 -0.000033 -0.000002 -0.000039 16 H -0.000280 -0.007238 -0.021163 0.000055 -0.000033 0.001396 7 8 9 10 11 12 1 C 0.005434 -0.007505 0.136583 -0.039182 -0.022149 -0.021163 2 C -0.028876 -0.037797 -0.039182 -0.053872 -0.039182 -0.007238 3 C 0.359116 0.378846 -0.022149 -0.039182 0.136584 -0.000280 4 H -0.000067 0.004511 -0.021163 -0.007238 -0.000280 0.002094 5 H -0.000210 -0.000067 -0.009110 0.002008 0.000541 -0.001992 6 H -0.007042 0.005261 -0.000981 -0.000457 -0.000981 0.001396 7 H 0.594025 -0.042283 0.000541 0.002008 -0.009110 -0.000033 8 H -0.042283 0.588953 -0.000280 -0.007238 -0.021163 0.000055 9 C 0.000541 -0.000280 5.102993 0.522654 -0.054946 0.378846 10 C 0.002008 -0.007238 0.522654 4.889676 0.522654 -0.037797 11 C -0.009110 -0.021163 -0.054946 0.522654 5.102992 -0.007505 12 H -0.000033 0.000055 0.378846 -0.037797 -0.007505 0.588953 13 H -0.000002 -0.000033 0.359115 -0.028876 0.005434 -0.042283 14 H -0.000039 0.001396 -0.051088 0.380873 -0.051088 0.005261 15 H -0.000454 -0.001992 0.005434 -0.028876 0.359116 -0.000067 16 H -0.001992 0.002094 -0.007505 -0.037797 0.378846 0.004511 13 14 15 16 1 C -0.009110 -0.000981 0.000541 -0.000280 2 C 0.002008 -0.000457 0.002008 -0.007238 3 C 0.000541 -0.000981 -0.009110 -0.021163 4 H -0.001992 0.001396 -0.000033 0.000055 5 H -0.000454 -0.000039 -0.000002 -0.000033 6 H -0.000039 0.000027 -0.000039 0.001396 7 H -0.000002 -0.000039 -0.000454 -0.001992 8 H -0.000033 0.001396 -0.001992 0.002094 9 C 0.359115 -0.051088 0.005434 -0.007505 10 C -0.028876 0.380873 -0.028876 -0.037797 11 C 0.005434 -0.051088 0.359116 0.378846 12 H -0.042283 0.005261 -0.000067 0.004511 13 H 0.594025 -0.007042 -0.000210 -0.000067 14 H -0.007042 0.618116 -0.007042 0.005261 15 H -0.000210 -0.007042 0.594025 -0.042283 16 H -0.000067 0.005261 -0.042283 0.588953 Mulliken atomic charges: 1 1 C -0.299763 2 C -0.039357 3 C -0.299763 4 H 0.137243 5 H 0.128985 6 H 0.106427 7 H 0.128985 8 H 0.137243 9 C -0.299763 10 C -0.039356 11 C -0.299763 12 H 0.137243 13 H 0.128985 14 H 0.106427 15 H 0.128985 16 H 0.137243 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033535 2 C 0.067070 3 C -0.033535 9 C -0.033535 10 C 0.067070 11 C -0.033535 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.103412 2 C -0.178856 3 C 0.103412 4 H -0.020942 5 H 0.001686 6 H 0.010543 7 H 0.001686 8 H -0.020942 9 C 0.103412 10 C -0.178856 11 C 0.103412 12 H -0.020942 13 H 0.001686 14 H 0.010543 15 H 0.001686 16 H -0.020942 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.084156 2 C -0.168313 3 C 0.084156 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.084156 10 C -0.168313 11 C 0.084156 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): = 581.2869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6037 YY= -35.5609 ZZ= -36.4986 XY= 0.0000 XZ= 1.7254 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3826 YY= 2.6602 ZZ= 1.7224 XY= 0.0000 XZ= 1.7254 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -400.2105 YYYY= -322.1367 ZZZZ= -91.9689 XXXY= 0.0000 XXXZ= 10.9802 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.6388 ZZZY= 0.0000 XXYY= -113.9004 XXZZ= -75.0857 YYZZ= -71.0199 XXYZ= 0.0000 YYXZ= 3.3003 ZZXY= 0.0000 N-N= 2.288560044009D+02 E-N=-1.000581463107D+03 KE= 2.330633932008D+02 Exact polarizability: 71.128 0.000 76.851 6.026 0.000 52.933 Approx polarizability: 124.254 0.000 122.285 14.121 0.000 76.178 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -561.9412 0.0006 0.0007 0.0007 21.1156 23.3130 Low frequencies --- 40.3583 192.2997 259.8013 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.9819781 1.7162599 0.4723462 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -561.9412 192.2997 259.7745 Red. masses -- 10.2924 2.1904 7.9991 Frc consts -- 1.9149 0.0477 0.3180 IR Inten -- 0.0377 0.7352 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.03 -0.08 0.04 -0.03 0.15 0.38 0.00 -0.08 2 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.15 0.00 0.00 3 6 -0.45 0.03 0.08 -0.04 -0.03 -0.15 0.38 0.00 -0.08 4 1 -0.12 0.03 0.02 0.16 -0.20 0.15 0.14 0.04 -0.03 5 1 0.15 -0.02 0.00 0.01 0.05 0.33 0.24 -0.02 -0.03 6 1 0.00 -0.01 0.00 0.00 0.21 0.00 0.15 0.00 0.00 7 1 -0.15 -0.02 0.00 -0.01 0.05 -0.33 0.24 0.02 -0.03 8 1 0.12 0.03 -0.02 -0.16 -0.20 -0.15 0.14 -0.04 -0.03 9 6 -0.45 0.03 0.08 -0.04 -0.03 -0.15 -0.38 0.00 0.08 10 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.15 0.00 0.00 11 6 0.45 0.03 -0.08 0.04 -0.03 0.15 -0.38 0.00 0.08 12 1 0.12 0.03 -0.02 -0.16 -0.20 -0.15 -0.14 0.04 0.03 13 1 -0.15 -0.02 0.00 -0.01 0.05 -0.33 -0.24 -0.02 0.03 14 1 0.00 -0.01 0.00 0.00 0.21 0.00 -0.15 0.00 0.00 15 1 0.15 -0.02 0.00 0.01 0.05 0.33 -0.24 0.02 0.03 16 1 -0.12 0.03 0.02 0.16 -0.20 0.15 -0.14 -0.04 0.03 4 5 6 A A A Frequencies -- 381.0595 382.6669 449.1162 Red. masses -- 4.3007 1.9526 1.7953 Frc consts -- 0.3679 0.1685 0.2134 IR Inten -- 0.0000 3.3946 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.17 0.04 0.04 0.05 -0.06 -0.01 0.08 -0.07 2 6 0.00 0.12 0.00 -0.08 0.00 0.14 -0.03 0.00 0.11 3 6 0.19 0.17 -0.04 0.04 -0.05 -0.06 -0.01 -0.08 -0.07 4 1 -0.26 0.23 0.04 0.18 0.24 -0.10 -0.03 0.34 -0.08 5 1 -0.16 0.14 -0.05 -0.03 -0.02 -0.16 -0.06 -0.04 -0.27 6 1 0.00 0.10 0.00 -0.37 0.00 0.26 -0.17 0.00 0.16 7 1 0.16 0.14 0.05 -0.03 0.02 -0.16 -0.06 0.04 -0.27 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.10 -0.03 -0.34 -0.08 9 6 -0.19 -0.17 0.04 0.04 -0.05 -0.06 0.01 0.08 0.07 10 6 0.00 -0.12 0.00 -0.08 0.00 0.14 0.03 0.00 -0.11 11 6 0.19 -0.17 -0.04 0.04 0.05 -0.06 0.01 -0.08 0.07 12 1 -0.26 -0.23 0.04 0.18 -0.24 -0.10 0.03 0.34 0.08 13 1 -0.16 -0.14 -0.05 -0.03 0.02 -0.16 0.06 -0.04 0.27 14 1 0.00 -0.10 0.00 -0.37 0.00 0.26 0.17 0.00 -0.16 15 1 0.16 -0.14 0.05 -0.03 -0.02 -0.16 0.06 0.04 0.27 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.10 0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 487.5080 511.7181 791.0387 Red. masses -- 1.5432 2.6670 1.3786 Frc consts -- 0.2161 0.4115 0.5083 IR Inten -- 0.7494 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.04 0.06 0.07 0.01 -0.03 0.02 2 6 0.10 0.00 0.04 0.23 0.00 0.03 -0.11 0.00 0.05 3 6 -0.05 -0.07 0.00 -0.04 -0.06 0.07 0.01 0.03 0.02 4 1 -0.20 0.27 0.01 -0.09 0.16 0.07 -0.14 0.06 0.04 5 1 0.00 -0.03 -0.24 -0.05 -0.01 -0.06 0.30 -0.01 -0.16 6 1 0.36 0.00 -0.07 0.57 0.00 -0.11 0.42 0.00 -0.16 7 1 0.00 0.03 -0.24 -0.05 0.01 -0.06 0.30 0.01 -0.16 8 1 -0.20 -0.27 0.01 -0.09 -0.16 0.07 -0.14 -0.06 0.04 9 6 -0.05 -0.07 0.00 0.04 0.06 -0.07 -0.01 -0.03 -0.02 10 6 0.10 0.00 0.04 -0.23 0.00 -0.03 0.11 0.00 -0.05 11 6 -0.05 0.07 0.00 0.04 -0.06 -0.07 -0.01 0.03 -0.02 12 1 -0.20 -0.27 0.01 0.09 0.16 -0.07 0.14 0.06 -0.04 13 1 0.00 0.03 -0.24 0.05 -0.01 0.06 -0.30 -0.01 0.16 14 1 0.36 0.00 -0.07 -0.57 0.00 0.11 -0.42 0.00 0.16 15 1 0.00 -0.03 -0.24 0.05 0.01 0.06 -0.30 0.01 0.16 16 1 -0.20 0.27 0.01 0.09 -0.16 -0.07 0.14 -0.06 -0.04 10 11 12 A A A Frequencies -- 808.5732 830.9356 886.0942 Red. masses -- 1.6615 1.1417 1.1054 Frc consts -- 0.6400 0.4644 0.5114 IR Inten -- 131.1973 0.0000 27.4034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 -0.02 0.03 -0.04 0.00 0.03 -0.01 2 6 0.15 0.00 -0.02 0.00 0.02 0.00 0.00 -0.04 0.00 3 6 -0.04 -0.03 0.00 0.02 0.03 0.04 0.00 0.03 0.01 4 1 0.13 -0.03 -0.03 0.29 -0.18 -0.07 -0.11 -0.08 0.02 5 1 -0.36 -0.03 0.12 -0.22 0.10 0.25 -0.43 -0.01 0.20 6 1 -0.33 0.00 0.18 0.00 -0.06 0.00 0.00 -0.12 0.00 7 1 -0.36 0.03 0.12 0.22 0.10 -0.25 0.43 -0.01 -0.20 8 1 0.13 0.03 -0.03 -0.29 -0.18 0.07 0.11 -0.08 -0.02 9 6 -0.04 -0.03 0.00 -0.02 -0.03 -0.04 0.00 0.03 0.01 10 6 0.15 0.00 -0.02 0.00 -0.02 0.00 0.00 -0.04 0.00 11 6 -0.04 0.03 0.00 0.02 -0.03 0.04 0.00 0.03 -0.01 12 1 0.13 0.03 -0.03 0.29 0.18 -0.07 0.11 -0.08 -0.02 13 1 -0.36 0.03 0.12 -0.22 -0.10 0.25 0.43 -0.01 -0.20 14 1 -0.33 0.00 0.18 0.00 0.06 0.00 0.00 -0.12 0.00 15 1 -0.36 -0.03 0.12 0.22 -0.10 -0.25 -0.43 -0.01 0.20 16 1 0.13 -0.03 -0.03 -0.29 0.18 0.07 -0.11 -0.08 0.02 13 14 15 A A A Frequencies -- 944.0795 1000.7443 1002.4717 Red. masses -- 1.2838 1.6155 1.1737 Frc consts -- 0.6742 0.9533 0.6949 IR Inten -- 0.0327 0.0000 32.8742 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.08 -0.03 -0.09 0.02 0.01 -0.04 0.03 2 6 0.00 -0.02 0.00 0.10 0.00 -0.01 0.04 0.00 -0.04 3 6 -0.01 0.00 -0.08 -0.03 0.09 0.02 0.01 0.04 0.03 4 1 -0.27 0.27 0.10 0.09 0.08 -0.02 -0.24 0.06 0.05 5 1 -0.10 -0.16 -0.18 0.27 -0.12 -0.25 0.17 -0.07 -0.17 6 1 0.00 0.17 0.00 -0.34 0.00 0.17 -0.46 0.00 0.16 7 1 0.10 -0.16 0.18 0.27 0.12 -0.25 0.17 0.07 -0.17 8 1 0.27 0.27 -0.10 0.09 -0.08 -0.02 -0.24 -0.06 0.05 9 6 -0.01 0.00 -0.08 0.03 -0.09 -0.02 0.01 0.04 0.03 10 6 0.00 -0.02 0.00 -0.10 0.00 0.01 0.04 0.00 -0.04 11 6 0.01 0.00 0.08 0.03 0.09 -0.02 0.01 -0.04 0.03 12 1 0.27 0.27 -0.10 -0.09 0.08 0.02 -0.24 -0.06 0.05 13 1 0.10 -0.16 0.18 -0.27 -0.12 0.25 0.17 0.07 -0.17 14 1 0.00 0.17 0.00 0.34 0.00 -0.17 -0.46 0.00 0.16 15 1 -0.10 -0.16 -0.18 -0.27 0.12 0.25 0.17 -0.07 -0.17 16 1 -0.27 0.27 0.10 -0.09 -0.08 0.02 -0.24 0.06 0.05 16 17 18 A A A Frequencies -- 1009.5315 1036.3388 1050.5366 Red. masses -- 1.0587 1.0268 1.6999 Frc consts -- 0.6357 0.6497 1.1053 IR Inten -- 0.0000 0.8569 0.1530 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 -0.01 0.01 0.01 0.03 -0.12 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 3 6 -0.01 -0.01 -0.03 0.01 0.01 -0.01 0.03 0.12 -0.01 4 1 0.21 0.26 -0.02 -0.37 -0.18 0.08 -0.08 0.05 -0.01 5 1 -0.26 -0.17 -0.10 0.20 0.12 0.07 -0.32 -0.30 -0.13 6 1 0.00 0.26 0.00 0.00 -0.17 0.00 0.18 0.00 -0.02 7 1 0.26 -0.17 0.10 -0.20 0.12 -0.07 -0.32 0.30 -0.13 8 1 -0.21 0.26 0.02 0.37 -0.18 -0.08 -0.08 -0.05 -0.01 9 6 0.01 0.01 0.03 0.01 0.01 -0.01 0.03 0.12 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 11 6 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.03 -0.12 -0.01 12 1 0.21 -0.26 -0.02 0.37 -0.18 -0.08 -0.08 -0.05 -0.01 13 1 -0.26 0.17 -0.10 -0.20 0.12 -0.07 -0.32 0.30 -0.13 14 1 0.00 -0.26 0.00 0.00 -0.17 0.00 0.18 0.00 -0.02 15 1 0.26 0.17 0.10 0.20 0.12 0.07 -0.32 -0.30 -0.13 16 1 -0.21 -0.26 0.02 -0.37 -0.18 0.08 -0.08 0.05 -0.01 19 20 21 A A A Frequencies -- 1058.9357 1112.7232 1126.6356 Red. masses -- 1.3264 1.1844 1.2351 Frc consts -- 0.8763 0.8640 0.9237 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.00 -0.02 -0.04 -0.04 0.07 0.02 -0.02 2 6 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.02 0.00 3 6 -0.02 -0.08 0.00 -0.02 0.04 -0.04 -0.07 0.02 0.02 4 1 0.23 -0.03 -0.03 0.41 0.00 -0.12 -0.34 -0.06 0.05 5 1 0.35 0.25 0.07 -0.10 -0.07 -0.02 -0.33 -0.07 0.09 6 1 -0.06 0.00 -0.01 0.31 0.00 -0.09 0.00 -0.03 0.00 7 1 0.35 -0.25 0.07 -0.10 0.07 -0.02 0.33 -0.07 -0.09 8 1 0.23 0.03 -0.03 0.41 0.00 -0.12 0.34 -0.06 -0.05 9 6 0.02 0.08 0.00 0.02 -0.04 0.04 0.07 -0.02 -0.02 10 6 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 -0.02 0.00 11 6 0.02 -0.08 0.00 0.02 0.04 0.04 -0.07 -0.02 0.02 12 1 -0.23 -0.03 0.03 -0.41 0.00 0.12 -0.34 0.06 0.05 13 1 -0.35 0.25 -0.07 0.10 -0.07 0.02 -0.33 0.07 0.09 14 1 0.06 0.00 0.01 -0.31 0.00 0.09 0.00 0.03 0.00 15 1 -0.35 -0.25 -0.07 0.10 0.07 0.02 0.33 0.07 -0.09 16 1 -0.23 0.03 0.03 -0.41 0.00 0.12 0.34 0.06 -0.05 22 23 24 A A A Frequencies -- 1152.8456 1287.1910 1287.3015 Red. masses -- 1.4027 1.4208 1.9900 Frc consts -- 1.0984 1.3870 1.9429 IR Inten -- 2.4959 0.9043 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 -0.03 0.00 -0.05 -0.06 -0.03 -0.02 -0.08 2 6 -0.03 0.00 0.01 0.00 0.09 0.00 0.07 0.00 0.15 3 6 0.07 -0.06 -0.03 0.00 -0.05 0.06 -0.03 0.02 -0.08 4 1 -0.40 -0.09 0.07 -0.16 -0.20 -0.03 -0.17 -0.40 -0.03 5 1 -0.20 0.06 0.16 -0.10 -0.08 -0.03 0.11 0.08 0.05 6 1 -0.04 0.00 0.01 0.00 0.56 0.00 0.05 0.00 0.17 7 1 -0.20 -0.06 0.16 0.10 -0.08 0.03 0.11 -0.08 0.05 8 1 -0.40 0.09 0.07 0.16 -0.20 0.03 -0.17 0.40 -0.03 9 6 0.07 -0.06 -0.03 0.00 -0.05 0.06 0.03 -0.02 0.08 10 6 -0.03 0.00 0.01 0.00 0.09 0.00 -0.07 0.00 -0.15 11 6 0.07 0.06 -0.03 0.00 -0.05 -0.06 0.03 0.02 0.08 12 1 -0.40 0.09 0.07 0.16 -0.20 0.03 0.17 -0.40 0.03 13 1 -0.20 -0.06 0.16 0.10 -0.08 0.03 -0.11 0.08 -0.05 14 1 -0.04 0.00 0.01 0.00 0.56 0.00 -0.05 0.00 -0.17 15 1 -0.20 0.06 0.16 -0.10 -0.08 -0.03 -0.11 -0.08 -0.05 16 1 -0.40 -0.09 0.07 -0.16 -0.20 -0.03 0.17 0.40 0.03 25 26 27 A A A Frequencies -- 1310.1117 1324.0077 1467.2943 Red. masses -- 2.0758 1.2790 1.4118 Frc consts -- 2.0992 1.3210 1.7908 IR Inten -- 1.0324 0.0000 2.3090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.08 -0.03 -0.04 -0.05 0.02 -0.01 0.02 2 6 0.08 0.00 0.15 0.00 0.06 0.00 0.00 0.13 0.00 3 6 -0.05 0.03 -0.08 0.03 -0.04 0.05 -0.02 -0.01 -0.02 4 1 -0.11 -0.39 -0.05 -0.07 -0.19 -0.04 0.02 -0.18 0.02 5 1 0.19 0.07 -0.01 0.04 -0.02 -0.05 -0.11 -0.20 -0.24 6 1 0.05 0.00 0.17 0.00 0.63 0.00 0.00 -0.45 0.00 7 1 0.19 -0.07 -0.01 -0.04 -0.02 0.05 0.11 -0.20 0.24 8 1 -0.11 0.39 -0.05 0.07 -0.19 0.04 -0.02 -0.18 -0.02 9 6 -0.05 0.03 -0.08 -0.03 0.04 -0.05 -0.02 -0.01 -0.02 10 6 0.08 0.00 0.15 0.00 -0.06 0.00 0.00 0.13 0.00 11 6 -0.05 -0.03 -0.08 0.03 0.04 0.05 0.02 -0.01 0.02 12 1 -0.11 0.39 -0.05 -0.07 0.19 -0.04 -0.02 -0.18 -0.02 13 1 0.19 -0.07 -0.01 0.04 0.02 -0.05 0.11 -0.20 0.24 14 1 0.05 0.00 0.17 0.00 -0.63 0.00 0.00 -0.45 0.00 15 1 0.19 0.07 -0.01 -0.04 0.02 0.05 -0.11 -0.20 -0.24 16 1 -0.11 -0.39 -0.05 0.07 0.19 0.04 0.02 -0.18 0.02 28 29 30 A A A Frequencies -- 1493.3612 1560.4060 1560.6310 Red. masses -- 1.2196 1.2426 1.2286 Frc consts -- 1.6025 1.7827 1.7630 IR Inten -- 0.0000 7.8785 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.01 0.06 0.03 -0.01 -0.06 -0.03 2 6 0.00 -0.09 0.00 -0.02 0.00 -0.02 0.02 0.00 0.02 3 6 -0.01 0.00 0.02 0.01 -0.06 0.03 -0.01 0.06 -0.03 4 1 -0.08 0.27 -0.02 0.08 -0.32 0.05 -0.08 0.32 -0.05 5 1 0.07 0.19 0.30 -0.07 -0.15 -0.32 0.06 0.15 0.33 6 1 0.00 0.26 0.00 -0.01 0.00 -0.03 0.02 0.00 0.03 7 1 -0.07 0.19 -0.30 -0.07 0.15 -0.32 0.06 -0.15 0.33 8 1 0.08 0.27 0.02 0.08 0.32 0.05 -0.08 -0.32 -0.05 9 6 0.01 0.00 -0.02 0.01 -0.06 0.03 0.01 -0.06 0.03 10 6 0.00 0.09 0.00 -0.02 0.00 -0.02 -0.02 0.00 -0.02 11 6 -0.01 0.00 0.02 0.01 0.06 0.03 0.01 0.06 0.03 12 1 -0.08 -0.27 -0.02 0.08 0.32 0.05 0.08 0.32 0.05 13 1 0.07 -0.19 0.30 -0.07 0.15 -0.32 -0.06 0.15 -0.33 14 1 0.00 -0.26 0.00 -0.01 0.00 -0.03 -0.02 0.00 -0.03 15 1 -0.07 -0.19 -0.30 -0.07 -0.15 -0.32 -0.06 -0.15 -0.33 16 1 0.08 -0.27 0.02 0.08 -0.32 0.05 0.08 -0.32 0.05 31 32 33 A A A Frequencies -- 1563.8535 1617.8201 3136.7761 Red. masses -- 1.6208 3.0179 1.0596 Frc consts -- 2.3354 4.6539 6.1428 IR Inten -- 0.3813 0.0000 28.0051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.03 0.03 0.13 0.03 0.00 0.03 0.01 2 6 0.00 -0.11 0.00 0.00 -0.23 0.00 0.01 0.00 0.02 3 6 0.01 0.08 -0.03 -0.03 0.13 -0.03 0.00 -0.03 0.01 4 1 0.11 -0.34 0.04 0.04 -0.31 0.07 -0.05 -0.01 -0.27 5 1 0.01 -0.07 -0.28 -0.03 0.00 -0.21 0.11 -0.30 0.16 6 1 0.00 0.22 0.00 0.00 0.33 0.00 -0.11 0.00 -0.28 7 1 -0.01 -0.07 0.28 0.03 0.00 0.21 0.11 0.30 0.16 8 1 -0.11 -0.34 -0.04 -0.04 -0.31 -0.07 -0.05 0.01 -0.27 9 6 0.01 0.08 -0.03 0.03 -0.13 0.03 0.00 -0.03 0.01 10 6 0.00 -0.11 0.00 0.00 0.23 0.00 0.01 0.00 0.02 11 6 -0.01 0.08 0.03 -0.03 -0.13 -0.03 0.00 0.03 0.01 12 1 -0.11 -0.34 -0.04 0.04 0.31 0.07 -0.05 0.01 -0.27 13 1 -0.01 -0.07 0.28 -0.03 0.00 -0.21 0.11 0.30 0.16 14 1 0.00 0.22 0.00 0.00 -0.33 0.00 -0.11 0.00 -0.28 15 1 0.01 -0.07 -0.28 0.03 0.00 0.21 0.11 -0.30 0.16 16 1 0.11 -0.34 0.04 -0.04 0.31 -0.07 -0.05 -0.01 -0.27 34 35 36 A A A Frequencies -- 3136.9149 3139.7434 3140.8091 Red. masses -- 1.0584 1.0626 1.0571 Frc consts -- 6.1364 6.1717 6.1439 IR Inten -- 0.0001 0.0000 49.6725 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 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 0.02 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 0.06 0.02 0.34 0.05 0.01 0.25 -0.06 -0.02 -0.35 5 1 -0.11 0.30 -0.16 -0.10 0.27 -0.14 0.11 -0.29 0.15 6 1 0.00 0.00 0.00 0.15 0.00 0.37 0.00 0.00 0.00 7 1 0.11 0.30 0.16 -0.10 -0.27 -0.14 -0.11 -0.29 -0.15 8 1 -0.06 0.02 -0.34 0.05 -0.01 0.25 0.06 -0.02 0.35 9 6 0.00 0.03 -0.02 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 0.02 0.00 0.03 0.01 0.00 0.03 0.02 12 1 0.06 -0.02 0.34 -0.05 0.01 -0.25 0.06 -0.02 0.35 13 1 -0.11 -0.30 -0.16 0.10 0.27 0.14 -0.11 -0.29 -0.15 14 1 0.00 0.00 0.00 -0.15 0.00 -0.37 0.00 0.00 0.00 15 1 0.11 -0.30 0.16 0.10 -0.27 0.14 0.11 -0.29 0.15 16 1 -0.06 -0.02 -0.34 -0.05 -0.01 -0.25 -0.06 -0.02 -0.35 37 38 39 A A A Frequencies -- 3149.8529 3151.6923 3214.4646 Red. masses -- 1.0869 1.0833 1.1139 Frc consts -- 6.3538 6.3399 6.7813 IR Inten -- 23.7763 0.0000 12.7040 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 -0.04 -0.01 -0.22 -0.05 -0.02 -0.26 0.05 0.03 0.34 5 1 0.03 -0.08 0.04 0.04 -0.12 0.06 0.11 -0.31 0.15 6 1 0.23 0.00 0.57 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.03 0.08 0.04 0.04 0.12 0.06 -0.11 -0.31 -0.15 8 1 -0.04 0.01 -0.22 -0.05 0.02 -0.26 -0.05 0.03 -0.34 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 0.04 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 -0.04 0.01 -0.22 0.05 -0.02 0.26 -0.05 0.03 -0.34 13 1 0.03 0.08 0.04 -0.04 -0.12 -0.06 -0.11 -0.31 -0.15 14 1 0.23 0.00 0.57 -0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.03 -0.08 0.04 -0.04 0.12 -0.06 0.11 -0.31 0.15 16 1 -0.04 -0.01 -0.22 0.05 0.02 0.26 0.05 0.03 0.34 40 41 42 A A A Frequencies -- 3218.8617 3219.0021 3222.4060 Red. masses -- 1.1139 1.1132 1.1120 Frc consts -- 6.7999 6.7964 6.8035 IR Inten -- 0.0000 0.0000 64.1926 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 0.05 0.03 0.33 0.05 0.03 0.35 -0.05 -0.03 -0.34 5 1 0.11 -0.30 0.15 0.11 -0.30 0.14 -0.10 0.29 -0.14 6 1 0.05 0.00 0.14 0.00 0.00 0.00 -0.06 0.00 -0.15 7 1 0.11 0.30 0.15 -0.11 -0.30 -0.14 -0.10 -0.29 -0.14 8 1 0.05 -0.03 0.33 -0.05 0.03 -0.35 -0.05 0.03 -0.34 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 -0.05 0.03 -0.33 0.05 -0.03 0.35 -0.05 0.03 -0.34 13 1 -0.11 -0.30 -0.15 0.11 0.30 0.14 -0.10 -0.29 -0.14 14 1 -0.05 0.00 -0.14 0.00 0.00 0.00 -0.06 0.00 -0.15 15 1 -0.11 0.30 -0.15 -0.11 0.30 -0.14 -0.10 0.29 -0.14 16 1 -0.05 -0.03 -0.33 -0.05 -0.03 -0.35 -0.05 -0.03 -0.34 ------------------- - 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 -- 403.30820 458.22130 751.21038 X 0.99990 0.00000 0.01416 Y 0.00000 1.00000 0.00000 Z -0.01416 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21476 0.18902 0.11530 Rotational constants (GHZ): 4.47484 3.93858 2.40244 1 imaginary frequencies ignored. Zero-point vibrational energy 374898.5 (Joules/Mol) 89.60288 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 276.68 373.76 548.26 550.57 646.18 (Kelvin) 701.41 736.25 1138.13 1163.35 1195.53 1274.89 1358.32 1439.85 1442.33 1452.49 1491.06 1511.49 1523.57 1600.96 1620.98 1658.69 1851.98 1852.14 1884.96 1904.95 2111.11 2148.61 2245.07 2245.40 2250.03 2327.68 4513.12 4513.32 4517.38 4518.92 4531.93 4534.58 4624.89 4631.22 4631.42 4636.32 Zero-point correction= 0.142791 (Hartree/Particle) Thermal correction to Energy= 0.148704 Thermal correction to Enthalpy= 0.149648 Thermal correction to Gibbs Free Energy= 0.113863 Sum of electronic and zero-point Energies= -234.362676 Sum of electronic and thermal Energies= -234.356764 Sum of electronic and thermal Enthalpies= -234.355819 Sum of electronic and thermal Free Energies= -234.391604 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.313 23.151 75.315 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.432 Vibrational 91.536 17.189 9.754 Vibration 1 0.634 1.851 2.206 Vibration 2 0.668 1.746 1.663 Vibration 3 0.751 1.511 1.035 Vibration 4 0.752 1.507 1.029 Vibration 5 0.808 1.363 0.798 Vibration 6 0.843 1.278 0.690 Vibration 7 0.867 1.224 0.629 Q Log10(Q) Ln(Q) Total Bot 0.423242D-52 -52.373411 -120.594236 Total V=0 0.202246D+14 13.305879 30.637919 Vib (Bot) 0.108570D-64 -64.964292 -149.585810 Vib (Bot) 1 0.103990D+01 0.016991 0.039123 Vib (Bot) 2 0.747777D+00 -0.126228 -0.290651 Vib (Bot) 3 0.474130D+00 -0.324103 -0.746274 Vib (Bot) 4 0.471605D+00 -0.326421 -0.751613 Vib (Bot) 5 0.382107D+00 -0.417815 -0.962056 Vib (Bot) 6 0.340848D+00 -0.467439 -1.076318 Vib (Bot) 7 0.317824D+00 -0.497814 -1.146258 Vib (V=0) 0.518798D+01 0.714999 1.646345 Vib (V=0) 1 0.165386D+01 0.218498 0.503111 Vib (V=0) 2 0.139954D+01 0.145985 0.336143 Vib (V=0) 3 0.118906D+01 0.075203 0.173160 Vib (V=0) 4 0.118732D+01 0.074569 0.171700 Vib (V=0) 5 0.112929D+01 0.052805 0.121589 Vib (V=0) 6 0.110513D+01 0.043412 0.099959 Vib (V=0) 7 0.109246D+01 0.038407 0.088434 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.133378D+06 5.125083 11.800941 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011575 0.000010631 -0.000001183 2 6 -0.000003839 0.000000168 -0.000013158 3 6 0.000011583 -0.000010770 -0.000001381 4 1 -0.000005885 0.000000237 0.000000146 5 1 0.000001614 0.000003539 -0.000009419 6 1 0.000004941 0.000000000 -0.000012362 7 1 0.000001495 -0.000003578 -0.000009367 8 1 -0.000005810 -0.000000224 0.000000165 9 6 -0.000011558 0.000010582 0.000001232 10 6 0.000003859 0.000000205 0.000013116 11 6 -0.000011574 -0.000010759 0.000001407 12 1 0.000005857 0.000000233 -0.000000163 13 1 -0.000001614 0.000003534 0.000009418 14 1 -0.000004945 -0.000000003 0.000012362 15 1 -0.000001496 -0.000003578 0.000009373 16 1 0.000005797 -0.000000217 -0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013158 RMS 0.000006890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015570 RMS 0.000004886 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 --- -0.02404 0.00469 0.01794 0.01872 0.02101 Eigenvalues --- 0.02205 0.02630 0.02653 0.03004 0.03014 Eigenvalues --- 0.03122 0.03360 0.04701 0.06116 0.07015 Eigenvalues --- 0.09122 0.10941 0.11101 0.11381 0.12120 Eigenvalues --- 0.12158 0.14140 0.14842 0.15533 0.16164 Eigenvalues --- 0.19462 0.20426 0.24251 0.32803 0.32869 Eigenvalues --- 0.34269 0.34305 0.35320 0.35420 0.36845 Eigenvalues --- 0.37583 0.38583 0.39044 0.41737 0.48010 Eigenvalues --- 0.48486 0.492551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R16 R12 R6 1 -0.40415 0.40415 -0.25244 -0.25244 0.25243 R15 D3 D11 D5 D13 1 0.25243 0.15071 0.15071 0.15071 0.15071 Angle between quadratic step and forces= 74.50 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011233 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65886 -0.00002 0.00000 -0.00007 -0.00007 2.65879 R2 2.05558 0.00000 0.00000 -0.00002 -0.00002 2.05556 R3 2.05730 -0.00001 0.00000 -0.00002 -0.00002 2.05728 R4 3.84462 0.00001 0.00000 0.00063 0.00063 3.84526 R5 4.55090 0.00000 0.00000 0.00035 0.00035 4.55125 R6 4.70829 0.00000 0.00000 0.00051 0.00051 4.70880 R7 2.65886 -0.00002 0.00000 -0.00007 -0.00007 2.65879 R8 2.06023 0.00000 0.00000 -0.00001 -0.00001 2.06022 R9 2.05730 -0.00001 0.00000 -0.00002 -0.00002 2.05728 R10 2.05558 0.00000 0.00000 -0.00002 -0.00002 2.05556 R11 3.84462 0.00001 0.00000 0.00063 0.00063 3.84526 R12 4.70829 0.00000 0.00000 0.00051 0.00051 4.70880 R13 4.55090 0.00000 0.00000 0.00035 0.00035 4.55125 R14 4.55090 0.00000 0.00000 0.00035 0.00035 4.55125 R15 4.70829 0.00000 0.00000 0.00051 0.00051 4.70880 R16 4.70829 0.00000 0.00000 0.00051 0.00051 4.70880 R17 4.55090 0.00000 0.00000 0.00035 0.00035 4.55125 R18 2.65886 -0.00002 0.00000 -0.00007 -0.00007 2.65879 R19 2.05558 0.00000 0.00000 -0.00002 -0.00002 2.05556 R20 2.05730 -0.00001 0.00000 -0.00002 -0.00002 2.05728 R21 2.65886 -0.00002 0.00000 -0.00007 -0.00007 2.65879 R22 2.06023 0.00000 0.00000 -0.00001 -0.00001 2.06022 R23 2.05730 -0.00001 0.00000 -0.00002 -0.00002 2.05728 R24 2.05558 0.00000 0.00000 -0.00002 -0.00002 2.05556 A1 2.07182 0.00000 0.00000 0.00004 0.00004 2.07185 A2 2.07509 0.00000 0.00000 0.00005 0.00005 2.07515 A3 1.97658 0.00000 0.00000 0.00004 0.00004 1.97662 A4 2.11105 0.00000 0.00000 0.00005 0.00005 2.11110 A5 2.05489 0.00000 0.00000 0.00001 0.00001 2.05490 A6 2.05489 0.00000 0.00000 0.00001 0.00001 2.05490 A7 2.07509 0.00000 0.00000 0.00005 0.00005 2.07515 A8 2.07182 0.00000 0.00000 0.00004 0.00004 2.07185 A9 1.97658 0.00000 0.00000 0.00004 0.00004 1.97662 A10 2.07182 0.00000 0.00000 0.00004 0.00004 2.07185 A11 2.07509 0.00000 0.00000 0.00005 0.00005 2.07515 A12 1.97658 0.00000 0.00000 0.00004 0.00004 1.97662 A13 2.11105 0.00000 0.00000 0.00005 0.00005 2.11110 A14 2.05489 0.00000 0.00000 0.00001 0.00001 2.05490 A15 2.05489 0.00000 0.00000 0.00001 0.00001 2.05490 A16 2.07509 0.00000 0.00000 0.00005 0.00005 2.07515 A17 2.07182 0.00000 0.00000 0.00004 0.00004 2.07185 A18 1.97658 0.00000 0.00000 0.00004 0.00004 1.97662 D1 0.65695 0.00000 0.00000 -0.00030 -0.00030 0.65664 D2 -2.86499 0.00000 0.00000 -0.00012 -0.00012 -2.86511 D3 -3.10051 0.00000 0.00000 -0.00006 -0.00006 -3.10057 D4 -0.33927 0.00000 0.00000 0.00013 0.00013 -0.33914 D5 3.10051 0.00000 0.00000 0.00006 0.00006 3.10057 D6 -0.65695 0.00000 0.00000 0.00030 0.00030 -0.65664 D7 0.33927 0.00000 0.00000 -0.00013 -0.00013 0.33914 D8 2.86499 0.00000 0.00000 0.00012 0.00012 2.86511 D9 0.65695 0.00000 0.00000 -0.00030 -0.00030 0.65664 D10 -2.86499 0.00000 0.00000 -0.00012 -0.00012 -2.86511 D11 -3.10051 0.00000 0.00000 -0.00006 -0.00006 -3.10057 D12 -0.33927 0.00000 0.00000 0.00013 0.00013 -0.33914 D13 3.10051 0.00000 0.00000 0.00006 0.00006 3.10057 D14 -0.65695 0.00000 0.00000 0.00030 0.00030 -0.65664 D15 0.33927 0.00000 0.00000 -0.00013 -0.00013 0.33914 D16 2.86499 0.00000 0.00000 0.00012 0.00012 2.86511 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000315 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-8.426132D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.407 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0878 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0887 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0345 -DE/DX = 0.0 ! ! R5 R(1,12) 2.4082 -DE/DX = 0.0 ! ! R6 R(1,13) 2.4915 -DE/DX = 0.0 ! ! R7 R(2,3) 1.407 -DE/DX = 0.0 ! ! R8 R(2,6) 1.0902 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0887 -DE/DX = 0.0 ! ! R10 R(3,8) 1.0878 -DE/DX = 0.0 ! ! R11 R(3,11) 2.0345 -DE/DX = 0.0 ! ! R12 R(3,15) 2.4915 -DE/DX = 0.0 ! ! R13 R(3,16) 2.4082 -DE/DX = 0.0 ! ! R14 R(4,9) 2.4082 -DE/DX = 0.0 ! ! R15 R(5,9) 2.4915 -DE/DX = 0.0 ! ! R16 R(7,11) 2.4915 -DE/DX = 0.0 ! ! R17 R(8,11) 2.4082 -DE/DX = 0.0 ! ! R18 R(9,10) 1.407 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0878 -DE/DX = 0.0 ! ! R20 R(9,13) 1.0887 -DE/DX = 0.0 ! ! R21 R(10,11) 1.407 -DE/DX = 0.0 ! ! R22 R(10,14) 1.0902 -DE/DX = 0.0 ! ! R23 R(11,15) 1.0887 -DE/DX = 0.0 ! ! R24 R(11,16) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.7063 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.894 -DE/DX = 0.0 ! ! A3 A(4,1,5) 113.2495 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9543 -DE/DX = 0.0 ! ! A5 A(1,2,6) 117.7367 -DE/DX = 0.0 ! ! A6 A(3,2,6) 117.7367 -DE/DX = 0.0 ! ! A7 A(2,3,7) 118.894 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.7063 -DE/DX = 0.0 ! ! A9 A(7,3,8) 113.2495 -DE/DX = 0.0 ! ! A10 A(10,9,12) 118.7063 -DE/DX = 0.0 ! ! A11 A(10,9,13) 118.894 -DE/DX = 0.0 ! ! A12 A(12,9,13) 113.2495 -DE/DX = 0.0 ! ! A13 A(9,10,11) 120.9543 -DE/DX = 0.0 ! ! A14 A(9,10,14) 117.7367 -DE/DX = 0.0 ! ! A15 A(11,10,14) 117.7367 -DE/DX = 0.0 ! ! A16 A(10,11,15) 118.894 -DE/DX = 0.0 ! ! A17 A(10,11,16) 118.7063 -DE/DX = 0.0 ! ! A18 A(15,11,16) 113.2495 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 37.6404 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -164.1521 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -177.6462 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -19.4387 -DE/DX = 0.0 ! ! D5 D(1,2,3,7) 177.6464 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -37.6404 -DE/DX = 0.0 ! ! D7 D(6,2,3,7) 19.4388 -DE/DX = 0.0 ! ! D8 D(6,2,3,8) 164.1521 -DE/DX = 0.0 ! ! D9 D(12,9,10,11) 37.6404 -DE/DX = 0.0 ! ! D10 D(12,9,10,14) -164.1521 -DE/DX = 0.0 ! ! D11 D(13,9,10,11) -177.6462 -DE/DX = 0.0 ! ! D12 D(13,9,10,14) -19.4387 -DE/DX = 0.0 ! ! D13 D(9,10,11,15) 177.6464 -DE/DX = 0.0 ! ! D14 D(9,10,11,16) -37.6404 -DE/DX = 0.0 ! ! D15 D(14,10,11,15) 19.4388 -DE/DX = 0.0 ! ! D16 D(14,10,11,16) 164.1521 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-135-26|Freq|RB3LYP|6-31G|C6H10|LW507|19-Feb-2010|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G Freq||Title Car d Required||0,1|C,0.9857641602,-1.2241591506,-0.2519695914|C,1.4369929 87,0.0002438429,0.2742507806|C,0.9853292646,1.2244870476,-0.2519690102 |H,0.8323109375,-1.3065398485,-1.3256997632|H,1.3270194566,-2.15112445 51,0.2057356696|H,1.8355596698,0.0003143679,1.289012674|H,1.3262569259 ,2.1515733337,0.205735518|H,0.831846475,1.3068130899,-1.325699213|C,-0 .985318943,-1.2245092879,0.2519834659|C,-1.4369831042,-0.0002670038,-0 .2742371449|C,-0.9857544023,1.224136821,0.2519820967|H,-0.8318358904,- 1.3068350131,1.325713619|H,-1.32624489,-2.1515960143,-0.2057212844|H,- 1.8355500709,-0.0003384685,-1.2889989138|H,-1.3270115783,2.1511017217, 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 19 20:17:45 2010.