Entering Link 1 = C:\G03W\l1.exe PID= 5916. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevC.01 3-Apr-2004 25-Oct-2012 ****************************************** %chk=C:\Users\user\Desktop\DA 2 hessian dft.chk Default route: MaxDisk=2000MB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11,27=262144000/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 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(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=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 -1.45647 -0.84682 -0.23297 C -1.57976 0.52868 -0.22726 H -1.90394 -1.42705 0.55154 H -1.29609 -1.36821 -1.15414 H -1.54585 1.0637 -1.15492 H -2.16484 0.99832 0.54178 C 0.62389 -1.37107 0.48549 H 0.69213 -2.4352 0.35696 H 0.27111 -1.05627 1.44621 C 1.37922 -0.5344 -0.29697 H 1.98184 -0.95979 -1.07842 C 1.19228 0.84313 -0.28419 C 0.22295 1.424 0.50166 H 1.65634 1.42967 -1.05542 H 0.02292 2.47551 0.40528 H -0.00628 1.01824 1.46654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.381 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0735 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0706 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.2625 calculate D2E/DX2 analytically ! ! R5 R(1,8) 2.7363 calculate D2E/DX2 analytically ! ! R6 R(1,9) 2.4183 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0714 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.0744 calculate D2E/DX2 analytically ! ! R9 R(2,13) 2.1407 calculate D2E/DX2 analytically ! ! R10 R(2,15) 2.5998 calculate D2E/DX2 analytically ! ! R11 R(2,16) 2.3632 calculate D2E/DX2 analytically ! ! R12 R(3,7) 2.5293 calculate D2E/DX2 analytically ! ! R13 R(4,7) 2.5248 calculate D2E/DX2 analytically ! ! R14 R(5,13) 2.4501 calculate D2E/DX2 analytically ! ! R15 R(6,13) 2.4258 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.074 calculate D2E/DX2 analytically ! ! R17 R(7,9) 1.0708 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.3721 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.0746 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.3902 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3764 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.0743 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.0747 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0715 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8757 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.1325 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 115.3424 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.4033 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.1405 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 114.7529 calculate D2E/DX2 analytically ! ! A7 A(8,7,9) 114.8089 calculate D2E/DX2 analytically ! ! A8 A(8,7,10) 120.0599 calculate D2E/DX2 analytically ! ! A9 A(9,7,10) 120.9135 calculate D2E/DX2 analytically ! ! A10 A(7,10,11) 118.8165 calculate D2E/DX2 analytically ! ! A11 A(7,10,12) 121.6631 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.3164 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 121.2056 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 118.4439 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.9236 calculate D2E/DX2 analytically ! ! A16 A(12,13,15) 119.5238 calculate D2E/DX2 analytically ! ! A17 A(12,13,16) 120.328 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 114.2954 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -152.7046 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -2.8846 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 2.0102 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 151.8302 calculate D2E/DX2 analytically ! ! D5 D(8,7,10,11) 4.1813 calculate D2E/DX2 analytically ! ! D6 D(8,7,10,12) 171.4292 calculate D2E/DX2 analytically ! ! D7 D(9,7,10,11) 159.9123 calculate D2E/DX2 analytically ! ! D8 D(9,7,10,12) -32.8398 calculate D2E/DX2 analytically ! ! D9 D(7,10,12,13) -1.0566 calculate D2E/DX2 analytically ! ! D10 D(7,10,12,14) -167.277 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) 166.2528 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) 0.0324 calculate D2E/DX2 analytically ! ! D13 D(10,12,13,15) -172.7997 calculate D2E/DX2 analytically ! ! D14 D(10,12,13,16) 35.6654 calculate D2E/DX2 analytically ! ! D15 D(14,12,13,15) -6.6439 calculate D2E/DX2 analytically ! ! D16 D(14,12,13,16) -158.1788 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 -1.456471 -0.846823 -0.232969 2 6 0 -1.579764 0.528678 -0.227262 3 1 0 -1.903936 -1.427053 0.551537 4 1 0 -1.296094 -1.368213 -1.154138 5 1 0 -1.545854 1.063700 -1.154923 6 1 0 -2.164842 0.998323 0.541785 7 6 0 0.623889 -1.371068 0.485493 8 1 0 0.692133 -2.435203 0.356956 9 1 0 0.271106 -1.056272 1.446213 10 6 0 1.379220 -0.534400 -0.296971 11 1 0 1.981845 -0.959792 -1.078424 12 6 0 1.192283 0.843126 -0.284186 13 6 0 0.222952 1.424001 0.501659 14 1 0 1.656344 1.429673 -1.055417 15 1 0 0.022924 2.475511 0.405282 16 1 0 -0.006276 1.018238 1.466542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381028 0.000000 3 H 1.073472 2.129907 0.000000 4 H 1.070570 2.130203 1.811702 0.000000 5 H 2.123225 1.071425 3.040408 2.444704 0.000000 6 H 2.122875 1.074391 2.439389 3.038317 1.807273 7 C 2.262503 2.995521 2.529307 2.524824 3.650595 8 H 2.736323 3.779871 2.791739 2.715681 4.420032 9 H 2.418273 2.956063 2.380910 3.052090 3.815957 10 C 2.853568 3.144930 3.506553 2.930407 3.441811 11 H 3.542538 3.952857 4.239623 3.304153 4.067558 12 C 3.142364 2.790406 3.929214 3.440764 2.881706 13 C 2.918353 2.140728 3.557338 3.584080 2.450053 14 H 3.943156 3.459773 4.839296 4.068759 3.224580 15 H 3.692409 2.599785 4.354790 4.352679 2.624598 16 H 2.910302 2.363156 3.227662 3.771836 3.040468 6 7 8 9 10 6 H 0.000000 7 C 3.659810 0.000000 8 H 4.470523 1.074040 0.000000 9 H 3.312582 1.070764 1.806985 0.000000 10 C 3.951345 1.372148 2.124326 2.130483 0.000000 11 H 4.863569 2.111641 2.429096 3.051185 1.074609 12 C 3.460723 2.412081 3.377670 2.729571 1.390210 13 C 2.425773 2.823726 3.890312 2.654478 2.410415 14 H 4.163963 3.359244 4.226318 3.789057 2.123586 15 H 2.643301 3.894068 4.956338 3.690342 3.375242 16 H 2.348400 2.658637 3.693942 2.093071 2.727684 11 12 13 14 15 11 H 0.000000 12 C 2.122436 0.000000 13 C 3.357505 1.376434 0.000000 14 H 2.411643 1.074331 2.116396 0.000000 15 H 4.223750 2.123075 1.074696 2.428061 0.000000 16 H 3.787093 2.128909 1.071535 3.048583 1.802989 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456471 -0.846823 -0.232969 2 6 0 -1.579764 0.528678 -0.227262 3 1 0 -1.903936 -1.427053 0.551537 4 1 0 -1.296094 -1.368213 -1.154138 5 1 0 -1.545854 1.063700 -1.154923 6 1 0 -2.164842 0.998323 0.541785 7 6 0 0.623889 -1.371068 0.485493 8 1 0 0.692133 -2.435203 0.356956 9 1 0 0.271106 -1.056272 1.446213 10 6 0 1.379220 -0.534400 -0.296971 11 1 0 1.981845 -0.959792 -1.078424 12 6 0 1.192283 0.843126 -0.284186 13 6 0 0.222952 1.424001 0.501659 14 1 0 1.656344 1.429673 -1.055417 15 1 0 0.022925 2.475511 0.405282 16 1 0 -0.006276 1.018238 1.466542 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4553872 3.6209084 2.3560641 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5242721132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.542251313 A.U. after 13 cycles Convg = 0.9601D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 10 vectors were produced by pass 4. 3 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 1.79D-15 Conv= 1.00D-12. Inverted reduced A of dimension 205 with in-core refinement. Isotropic polarizability for W= 0.000000 67.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18199 -10.18044 -10.17774 -10.17606 -10.16912 Alpha occ. eigenvalues -- -10.16793 -0.80711 -0.74301 -0.71419 -0.62020 Alpha occ. eigenvalues -- -0.57902 -0.51636 -0.49030 -0.46312 -0.42311 Alpha occ. eigenvalues -- -0.40405 -0.39953 -0.36353 -0.35239 -0.33982 Alpha occ. eigenvalues -- -0.33755 -0.22717 -0.21344 Alpha virt. eigenvalues -- -0.00296 0.02515 0.09886 0.11397 0.13518 Alpha virt. eigenvalues -- 0.14676 0.15012 0.15592 0.17899 0.20836 Alpha virt. eigenvalues -- 0.21030 0.24403 0.25668 0.29686 0.32693 Alpha virt. eigenvalues -- 0.36975 0.43554 0.46987 0.50433 0.51829 Alpha virt. eigenvalues -- 0.55729 0.57508 0.58097 0.61497 0.63509 Alpha virt. eigenvalues -- 0.64339 0.66066 0.68119 0.69030 0.73870 Alpha virt. eigenvalues -- 0.76147 0.82515 0.85833 0.86946 0.87422 Alpha virt. eigenvalues -- 0.87742 0.89454 0.90253 0.94846 0.96913 Alpha virt. eigenvalues -- 0.97290 1.00085 1.01435 1.06955 1.08496 Alpha virt. eigenvalues -- 1.13852 1.16999 1.25089 1.29812 1.39606 Alpha virt. eigenvalues -- 1.41511 1.49498 1.54286 1.62251 1.62614 Alpha virt. eigenvalues -- 1.74363 1.78774 1.81702 1.93680 1.95363 Alpha virt. eigenvalues -- 1.97320 1.99579 2.02181 2.06434 2.07598 Alpha virt. eigenvalues -- 2.10412 2.16016 2.21214 2.21975 2.26253 Alpha virt. eigenvalues -- 2.29060 2.29577 2.45226 2.55281 2.59681 Alpha virt. eigenvalues -- 2.61683 2.63229 2.69297 2.71160 2.88610 Alpha virt. eigenvalues -- 3.08157 4.13990 4.24880 4.28621 4.30451 Alpha virt. eigenvalues -- 4.44147 4.54842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.028760 0.559101 0.378618 0.384601 -0.034908 -0.038133 2 C 0.559101 5.028393 -0.038964 -0.035025 0.384718 0.377547 3 H 0.378618 -0.038964 0.569907 -0.042766 0.005162 -0.008837 4 H 0.384601 -0.035025 -0.042766 0.551867 -0.008585 0.005111 5 H -0.034908 0.384718 0.005162 -0.008585 0.555275 -0.042625 6 H -0.038133 0.377547 -0.008837 0.005111 -0.042625 0.571458 7 C 0.107891 -0.015158 -0.008666 -0.007650 0.000854 0.001075 8 H -0.005244 0.001023 0.000440 -0.000809 -0.000028 -0.000030 9 H -0.013583 -0.006702 -0.002744 0.001002 0.000007 0.000484 10 C -0.013390 -0.025271 0.000206 -0.002562 0.000454 0.000757 11 H 0.000808 -0.000072 -0.000054 0.000459 -0.000009 0.000008 12 C -0.029123 -0.021421 0.000723 0.000635 -0.003605 0.000540 13 C -0.019624 0.117790 0.001051 0.000857 -0.011773 -0.012299 14 H -0.000130 0.000731 0.000008 -0.000008 0.000662 -0.000073 15 H 0.001478 -0.007617 -0.000041 -0.000039 -0.001276 0.000358 16 H -0.008309 -0.018914 0.000715 -0.000016 0.001618 -0.003746 7 8 9 10 11 12 1 C 0.107891 -0.005244 -0.013583 -0.013390 0.000808 -0.029123 2 C -0.015158 0.001023 -0.006702 -0.025271 -0.000072 -0.021421 3 H -0.008666 0.000440 -0.002744 0.000206 -0.000054 0.000723 4 H -0.007650 -0.000809 0.001002 -0.002562 0.000459 0.000635 5 H 0.000854 -0.000028 0.000007 0.000454 -0.000009 -0.003605 6 H 0.001075 -0.000030 0.000484 0.000757 0.000008 0.000540 7 C 5.094075 0.364612 0.371142 0.558757 -0.062652 -0.043906 8 H 0.364612 0.572390 -0.043879 -0.027182 -0.007739 0.005990 9 H 0.371142 -0.043879 0.564796 -0.029178 0.005861 -0.015093 10 C 0.558757 -0.027182 -0.029178 4.772190 0.372211 0.568420 11 H -0.062652 -0.007739 0.005861 0.372211 0.621121 -0.047394 12 C -0.043906 0.005990 -0.015093 0.568420 -0.047394 4.792083 13 C -0.033841 0.000461 0.006586 -0.043218 0.007350 0.553831 14 H 0.007358 -0.000178 -0.000024 -0.046533 -0.008879 0.372587 15 H 0.000516 -0.000011 -0.000085 0.006138 -0.000174 -0.027850 16 H 0.006421 -0.000088 0.005647 -0.014968 -0.000032 -0.028624 13 14 15 16 1 C -0.019624 -0.000130 0.001478 -0.008309 2 C 0.117790 0.000731 -0.007617 -0.018914 3 H 0.001051 0.000008 -0.000041 0.000715 4 H 0.000857 -0.000008 -0.000039 -0.000016 5 H -0.011773 0.000662 -0.001276 0.001618 6 H -0.012299 -0.000073 0.000358 -0.003746 7 C -0.033841 0.007358 0.000516 0.006421 8 H 0.000461 -0.000178 -0.000011 -0.000088 9 H 0.006586 -0.000024 -0.000085 0.005647 10 C -0.043218 -0.046533 0.006138 -0.014968 11 H 0.007350 -0.008879 -0.000174 -0.000032 12 C 0.553831 0.372587 -0.027850 -0.028624 13 C 5.100360 -0.062735 0.363284 0.372513 14 H -0.062735 0.620517 -0.007833 0.005822 15 H 0.363284 -0.007833 0.575026 -0.043472 16 H 0.372513 0.005822 -0.043472 0.566587 Mulliken atomic charges: 1 1 C -0.298814 2 C -0.300158 3 H 0.145243 4 H 0.152929 5 H 0.154060 6 H 0.148405 7 C -0.340827 8 H 0.140275 9 H 0.155763 10 C -0.076832 11 H 0.119188 12 C -0.077793 13 C -0.340592 14 H 0.118708 15 H 0.141598 16 H 0.158847 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000643 2 C 0.002307 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.044788 8 H 0.000000 9 H 0.000000 10 C 0.042357 11 H 0.000000 12 C 0.040915 13 C -0.040148 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.016933 2 C -0.002396 3 H 0.002796 4 H -0.004497 5 H -0.010117 6 H 0.003590 7 C 0.061445 8 H 0.001255 9 H -0.001547 10 C -0.047710 11 H 0.005989 12 C -0.083608 13 C 0.090149 14 H 0.007886 15 H 0.001179 16 H -0.007481 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018634 2 C -0.008922 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.061153 8 H 0.000000 9 H 0.000000 10 C -0.041721 11 H 0.000000 12 C -0.075723 13 C 0.083847 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 595.0671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4460 Y= 0.0054 Z= 0.0093 Tot= 0.4461 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4215 YY= -35.7649 ZZ= -36.6298 XY= -0.6561 XZ= -2.4411 YZ= -0.2880 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8161 YY= 1.8405 ZZ= 0.9756 XY= -0.6561 XZ= -2.4411 YZ= -0.2880 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0809 YYY= -0.3222 ZZZ= 0.2135 XYY= -0.9542 XXY= 0.2258 XXZ= -1.6519 XZZ= -1.0598 YZZ= -0.1198 YYZ= -1.2610 XYZ= -0.0554 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -406.8403 YYYY= -305.7796 ZZZZ= -101.9853 XXXY= -3.0794 XXXZ= -15.5452 YYYX= -2.8788 YYYZ= -1.2680 ZZZX= -2.5183 ZZZY= -0.3501 XXYY= -117.5107 XXZZ= -79.7114 YYZZ= -70.2523 XXYZ= -0.6854 YYXZ= -3.9708 ZZXY= 0.0371 N-N= 2.275242721132D+02 E-N=-9.974120371999D+02 KE= 2.324816471644D+02 Exact polarizability: 74.864 -0.738 77.733 -5.615 -0.885 49.546 Approx polarizability: 129.510 -0.097 131.189 -9.282 -1.790 72.711 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008220342 -0.007388911 0.004064837 2 6 0.005637354 0.007935344 0.003834937 3 1 -0.004673914 -0.005239160 0.006018215 4 1 0.000486650 -0.005010984 -0.008424744 5 1 -0.001008693 0.004756271 -0.008512986 6 1 -0.006081537 0.003883604 0.005580222 7 6 -0.012342671 -0.003167773 -0.002371267 8 1 0.001114119 -0.009443121 -0.000145044 9 1 -0.002442993 0.002223593 0.009108133 10 6 0.006317778 0.005365357 -0.001013329 11 1 0.005786138 -0.004069600 -0.007585979 12 6 0.008045341 -0.003100149 -0.000406712 13 6 -0.011305941 0.001034577 -0.002159044 14 1 0.004410886 0.005560939 -0.007525958 15 1 -0.000969970 0.009400932 0.000372300 16 1 -0.001192890 -0.002740918 0.009166419 ------------------------------------------------------------------- Cartesian Forces: Max 0.012342671 RMS 0.005838841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017447617 RMS 0.005792389 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 --- -0.02742 0.00326 0.01515 0.01753 0.01877 Eigenvalues --- 0.02010 0.02118 0.02175 0.02281 0.02435 Eigenvalues --- 0.02556 0.02712 0.02957 0.03438 0.09002 Eigenvalues --- 0.09920 0.10672 0.10878 0.11137 0.11418 Eigenvalues --- 0.11639 0.12292 0.13764 0.15011 0.15982 Eigenvalues --- 0.18393 0.20790 0.24372 0.37381 0.37459 Eigenvalues --- 0.37944 0.38225 0.38649 0.38873 0.39441 Eigenvalues --- 0.39713 0.39920 0.43349 0.45337 0.51403 Eigenvalues --- 0.55555 0.562201000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.10748 -0.00520 -0.00554 0.41432 0.25743 R6 R7 R8 R9 R10 1 0.08466 -0.00808 -0.00754 0.44766 0.25992 R11 R12 R13 R14 R15 1 0.10328 0.12974 0.13261 0.14938 0.14172 R16 R17 R18 R19 R20 1 -0.01095 -0.00747 -0.07522 0.00037 0.07721 R21 R22 R23 R24 A1 1 -0.08191 0.00065 -0.01181 -0.01003 0.05012 A2 A3 A4 A5 A6 1 0.04549 0.01556 0.05775 0.06489 0.02310 A7 A8 A9 A10 A11 1 0.01690 0.03777 0.03850 -0.00445 0.02737 A12 A13 A14 A15 A16 1 -0.02300 0.02926 -0.02372 -0.00500 0.04757 A17 A18 D1 D2 D3 1 0.04911 0.02365 -0.29494 0.01485 -0.00490 D4 D5 D6 D7 D8 1 0.30489 -0.07602 -0.07946 0.18311 0.17967 D9 D10 D11 D12 D13 1 0.00597 0.00430 0.00479 0.00312 0.09403 D14 D15 D16 1 -0.18561 0.09322 -0.18642 RFO step: Lambda0=2.166895396D-03 Lambda=-5.10660412D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.850 Iteration 1 RMS(Cart)= 0.03063977 RMS(Int)= 0.00021224 Iteration 2 RMS(Cart)= 0.00024897 RMS(Int)= 0.00010048 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60976 0.01745 0.00000 0.00830 0.00833 2.61809 R2 2.02857 0.00889 0.00000 0.01927 0.01929 2.04786 R3 2.02308 0.00951 0.00000 0.02030 0.02031 2.04340 R4 4.27551 -0.00360 0.00000 0.06215 0.06220 4.33771 R5 5.17090 0.00132 0.00000 0.07606 0.07609 5.24700 R6 4.56987 -0.00184 0.00000 0.02553 0.02552 4.59540 R7 2.02470 0.00934 0.00000 0.01943 0.01945 2.04415 R8 2.03030 0.00854 0.00000 0.01804 0.01805 2.04836 R9 4.04539 -0.00263 0.00000 0.13833 0.13838 4.18377 R10 4.91288 0.00253 0.00000 0.14998 0.15000 5.06288 R11 4.46572 -0.00139 0.00000 0.06563 0.06565 4.53136 R12 4.77970 0.00064 0.00000 0.04073 0.04070 4.82039 R13 4.77123 0.00056 0.00000 0.04661 0.04657 4.81780 R14 4.62993 0.00077 0.00000 0.09409 0.09405 4.72398 R15 4.58405 0.00099 0.00000 0.09967 0.09964 4.68368 R16 2.02964 0.00865 0.00000 0.02000 0.01998 2.04962 R17 2.02345 0.01030 0.00000 0.01975 0.01976 2.04321 R18 2.59298 0.01742 0.00000 0.01542 0.01541 2.60839 R19 2.03072 0.01037 0.00000 0.02210 0.02210 2.05282 R20 2.62712 0.00939 0.00000 0.02539 0.02536 2.65247 R21 2.60108 0.01700 0.00000 0.01219 0.01218 2.61326 R22 2.03019 0.01034 0.00000 0.02228 0.02228 2.05247 R23 2.03088 0.00784 0.00000 0.01883 0.01882 2.04970 R24 2.02491 0.01014 0.00000 0.01882 0.01881 2.04372 A1 2.09223 0.00029 0.00000 0.00467 0.00459 2.09682 A2 2.09671 0.00016 0.00000 0.00220 0.00213 2.09883 A3 2.01310 -0.00067 0.00000 0.00051 0.00045 2.01356 A4 2.08398 0.00005 0.00000 0.00750 0.00710 2.09108 A5 2.07939 0.00027 0.00000 0.01064 0.01025 2.08964 A6 2.00282 -0.00067 0.00000 0.00456 0.00416 2.00698 A7 2.00379 -0.00081 0.00000 -0.00161 -0.00161 2.00218 A8 2.09544 0.00085 0.00000 0.00232 0.00233 2.09777 A9 2.11034 -0.00075 0.00000 -0.00052 -0.00053 2.10981 A10 2.07374 0.00028 0.00000 -0.00268 -0.00266 2.07108 A11 2.12342 -0.00046 0.00000 0.00667 0.00660 2.13002 A12 2.06501 -0.00005 0.00000 -0.00551 -0.00549 2.05952 A13 2.11544 -0.00089 0.00000 0.00886 0.00880 2.12423 A14 2.06724 0.00003 0.00000 -0.00681 -0.00678 2.06046 A15 2.07561 0.00055 0.00000 -0.00295 -0.00292 2.07269 A16 2.08608 0.00143 0.00000 0.00751 0.00739 2.09347 A17 2.10012 -0.00115 0.00000 0.00315 0.00302 2.10314 A18 1.99483 -0.00085 0.00000 0.00189 0.00174 1.99657 D1 -2.66520 0.00085 0.00000 -0.03060 -0.03063 -2.69583 D2 -0.05035 -0.00008 0.00000 0.01795 0.01801 -0.03233 D3 0.03509 0.00012 0.00000 -0.01150 -0.01156 0.02352 D4 2.64994 -0.00081 0.00000 0.03705 0.03708 2.68701 D5 0.07298 0.00054 0.00000 0.02003 0.02002 0.09299 D6 2.99200 -0.00071 0.00000 0.01133 0.01130 3.00330 D7 2.79100 -0.00159 0.00000 0.02017 0.02017 2.81117 D8 -0.57316 -0.00284 0.00000 0.01147 0.01145 -0.56171 D9 -0.01844 -0.00008 0.00000 0.00643 0.00642 -0.01202 D10 -2.91953 0.00132 0.00000 0.01115 0.01115 -2.90838 D11 2.90166 -0.00128 0.00000 -0.00190 -0.00191 2.89975 D12 0.00057 0.00012 0.00000 0.00283 0.00282 0.00339 D13 -3.01592 0.00129 0.00000 0.00403 0.00408 -3.01184 D14 0.62248 0.00282 0.00000 -0.02498 -0.02501 0.59746 D15 -0.11596 -0.00019 0.00000 -0.00123 -0.00119 -0.11715 D16 -2.76074 0.00134 0.00000 -0.03024 -0.03028 -2.79103 Item Value Threshold Converged? Maximum Force 0.017448 0.000450 NO RMS Force 0.005792 0.000300 NO Maximum Displacement 0.078575 0.001800 NO RMS Displacement 0.030550 0.001200 NO Predicted change in Energy=-1.474166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484697 -0.859120 -0.237434 2 6 0 -1.621345 0.519538 -0.230006 3 1 0 -1.917954 -1.453138 0.558677 4 1 0 -1.313162 -1.384599 -1.166789 5 1 0 -1.577835 1.069260 -1.160608 6 1 0 -2.188989 0.999170 0.559087 7 6 0 0.630806 -1.383530 0.482690 8 1 0 0.706391 -2.458050 0.355875 9 1 0 0.257102 -1.067259 1.446719 10 6 0 1.398402 -0.537403 -0.291969 11 1 0 2.007511 -0.964620 -1.083503 12 6 0 1.217071 0.854397 -0.278299 13 6 0 0.246924 1.453352 0.504274 14 1 0 1.691289 1.439043 -1.061222 15 1 0 0.049883 2.515243 0.404079 16 1 0 -0.011939 1.040142 1.469607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385434 0.000000 3 H 1.083679 2.145098 0.000000 4 H 1.081320 2.144360 1.829673 0.000000 5 H 2.139995 1.081716 3.071500 2.468100 0.000000 6 H 2.140962 1.083944 2.467240 3.070518 1.826410 7 C 2.295416 3.033445 2.550842 2.549469 3.687101 8 H 2.776591 3.824609 2.817475 2.747616 4.467586 9 H 2.431780 2.976221 2.380838 3.065429 3.837951 10 C 2.901506 3.199974 3.544064 2.972479 3.491975 11 H 3.594785 4.012452 4.283069 3.348162 4.122781 12 C 3.199587 2.858507 3.981661 3.493508 2.938730 13 C 2.982645 2.213956 3.624547 3.644213 2.499821 14 H 4.005879 3.536941 4.900552 4.124418 3.291472 15 H 3.762021 2.679161 4.432193 4.419762 2.681153 16 H 2.947915 2.397895 3.267894 3.810923 3.061195 6 7 8 9 10 6 H 0.000000 7 C 3.692471 0.000000 8 H 4.514077 1.084613 0.000000 9 H 3.322857 1.081219 1.823760 0.000000 10 C 3.994337 1.380302 2.141837 2.146241 0.000000 11 H 4.915809 2.126914 2.448480 3.078391 1.086303 12 C 3.510472 2.435391 3.411052 2.754994 1.403629 13 C 2.478499 2.862820 3.941091 2.691057 2.433723 14 H 4.227936 3.387508 4.262102 3.824684 2.140997 15 H 2.708330 3.942599 5.016669 3.736892 3.409052 16 H 2.360143 2.694682 3.740821 2.124628 2.753335 11 12 13 14 15 11 H 0.000000 12 C 2.140554 0.000000 13 C 3.386339 1.382878 0.000000 14 H 2.424477 1.086122 2.130064 0.000000 15 H 4.260828 2.141582 1.084655 2.449393 0.000000 16 H 3.823038 2.144794 1.081490 3.076557 1.820741 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524141 -0.790756 -0.230198 2 6 0 -1.596836 0.592766 -0.227725 3 1 0 -1.981981 -1.361104 0.569456 4 1 0 -1.379943 -1.327086 -1.157997 5 1 0 -1.530785 1.136400 -1.160576 6 1 0 -2.139268 1.101103 0.561132 7 6 0 0.567026 -1.409803 0.485860 8 1 0 0.592429 -2.487136 0.362998 9 1 0 0.211302 -1.072971 1.449727 10 6 0 1.370574 -0.603008 -0.294284 11 1 0 1.956843 -1.060915 -1.085906 12 6 0 1.253871 0.795733 -0.285493 13 6 0 0.314870 1.441866 0.497541 14 1 0 1.752234 1.354873 -1.072041 15 1 0 0.166864 2.511355 0.393794 16 1 0 0.040120 1.044693 1.465212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3653905 3.4984702 2.2802693 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8086425392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.543737103 A.U. after 13 cycles Convg = 0.8381D-08 -V/T = 2.0100 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002282107 -0.001448521 0.001098766 2 6 0.000901189 0.001235150 0.000696587 3 1 -0.001033011 -0.000989390 0.001001473 4 1 -0.000101229 -0.000945866 -0.001621413 5 1 -0.000477148 0.000829207 -0.001748807 6 1 -0.001530548 0.000617480 0.000972421 7 6 -0.003235730 -0.000453037 -0.001022345 8 1 0.000391625 -0.001751356 0.000088400 9 1 -0.000306307 0.000357454 0.001808059 10 6 0.001406492 0.000983065 0.000019934 11 1 0.001114417 -0.000753036 -0.001420949 12 6 0.001643922 -0.000548716 0.000051295 13 6 -0.002078655 0.000224797 -0.000721080 14 1 0.000842338 0.001042899 -0.001421424 15 1 0.000239735 0.002046354 0.000265288 16 1 -0.000059197 -0.000446484 0.001953796 ------------------------------------------------------------------- Cartesian Forces: Max 0.003235730 RMS 0.001214716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003292301 RMS 0.001115116 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 --- -0.02597 0.00326 0.01515 0.01752 0.01877 Eigenvalues --- 0.02001 0.02108 0.02169 0.02281 0.02433 Eigenvalues --- 0.02554 0.02708 0.02958 0.03437 0.09002 Eigenvalues --- 0.09906 0.10669 0.10877 0.11136 0.11418 Eigenvalues --- 0.11634 0.12291 0.13763 0.15006 0.15982 Eigenvalues --- 0.18391 0.20787 0.24370 0.37377 0.37452 Eigenvalues --- 0.37878 0.38216 0.38648 0.38860 0.39430 Eigenvalues --- 0.39712 0.39916 0.43346 0.45245 0.51402 Eigenvalues --- 0.55535 0.561641000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.10613 -0.00413 -0.00425 0.41990 0.26128 R6 R7 R8 R9 R10 1 0.08150 -0.00691 -0.00664 0.44486 0.25795 R11 R12 R13 R14 R15 1 0.09624 0.13143 0.13253 0.14400 0.13900 R16 R17 R18 R19 R20 1 -0.00997 -0.00624 -0.07395 0.00174 0.07847 R21 R22 R23 R24 A1 1 -0.08049 0.00200 -0.01128 -0.00857 0.04902 A2 A3 A4 A5 A6 1 0.04413 0.01405 0.05255 0.06010 0.01794 A7 A8 A9 A10 A11 1 0.01770 0.03764 0.03849 -0.00413 0.02772 A12 A13 A14 A15 A16 1 -0.02345 0.02901 -0.02385 -0.00454 0.04502 A17 A18 D1 D2 D3 1 0.04601 0.02107 -0.29812 0.01318 -0.00372 D4 D5 D6 D7 D8 1 0.30758 -0.07946 -0.08198 0.18227 0.17975 D9 D10 D11 D12 D13 1 0.00518 0.00320 0.00506 0.00309 0.09528 D14 D15 D16 1 -0.18434 0.09470 -0.18493 RFO step: Lambda0=1.343485498D-04 Lambda=-3.83881078D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01951515 RMS(Int)= 0.00012346 Iteration 2 RMS(Cart)= 0.00014306 RMS(Int)= 0.00004250 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61809 0.00327 0.00000 0.00051 0.00049 2.61858 R2 2.04786 0.00163 0.00000 0.00481 0.00479 2.05265 R3 2.04340 0.00178 0.00000 0.00525 0.00523 2.04863 R4 4.33771 -0.00096 0.00000 -0.03046 -0.03051 4.30719 R5 5.24700 0.00023 0.00000 -0.02649 -0.02649 5.22051 R6 4.59540 -0.00048 0.00000 -0.00997 -0.00998 4.58542 R7 2.04415 0.00175 0.00000 0.00458 0.00457 2.04872 R8 2.04836 0.00156 0.00000 0.00429 0.00427 2.05263 R9 4.18377 -0.00042 0.00000 0.09254 0.09246 4.27624 R10 5.06288 0.00088 0.00000 0.11199 0.11200 5.17488 R11 4.53136 -0.00024 0.00000 0.04443 0.04443 4.57579 R12 4.82039 0.00013 0.00000 -0.02438 -0.02435 4.79605 R13 4.81780 0.00012 0.00000 -0.01174 -0.01170 4.80610 R14 4.72398 0.00033 0.00000 0.06350 0.06353 4.78751 R15 4.68368 0.00050 0.00000 0.08077 0.08080 4.76448 R16 2.04962 0.00161 0.00000 0.00497 0.00497 2.05459 R17 2.04321 0.00199 0.00000 0.00524 0.00524 2.04844 R18 2.60839 0.00329 0.00000 0.00461 0.00461 2.61301 R19 2.05282 0.00196 0.00000 0.00523 0.00523 2.05804 R20 2.65247 0.00176 0.00000 0.00700 0.00702 2.65949 R21 2.61326 0.00320 0.00000 0.00014 0.00015 2.61341 R22 2.05247 0.00195 0.00000 0.00552 0.00552 2.05800 R23 2.04970 0.00141 0.00000 0.00481 0.00481 2.05451 R24 2.04372 0.00202 0.00000 0.00456 0.00456 2.04828 A1 2.09682 0.00001 0.00000 -0.00183 -0.00188 2.09494 A2 2.09883 -0.00002 0.00000 -0.00268 -0.00273 2.09611 A3 2.01356 -0.00016 0.00000 -0.00305 -0.00312 2.01043 A4 2.09108 -0.00006 0.00000 0.00401 0.00392 2.09500 A5 2.08964 0.00000 0.00000 0.00451 0.00442 2.09406 A6 2.00698 -0.00012 0.00000 0.00263 0.00250 2.00948 A7 2.00218 -0.00016 0.00000 -0.00313 -0.00323 1.99895 A8 2.09777 0.00007 0.00000 -0.00196 -0.00205 2.09573 A9 2.10981 -0.00023 0.00000 -0.00364 -0.00372 2.10609 A10 2.07108 0.00006 0.00000 0.00007 0.00005 2.07113 A11 2.13002 -0.00008 0.00000 0.00004 0.00006 2.13008 A12 2.05952 -0.00003 0.00000 -0.00158 -0.00160 2.05791 A13 2.12423 -0.00017 0.00000 0.00507 0.00509 2.12932 A14 2.06046 0.00000 0.00000 -0.00244 -0.00246 2.05800 A15 2.07269 0.00010 0.00000 -0.00144 -0.00146 2.07123 A16 2.09347 0.00019 0.00000 0.00189 0.00186 2.09533 A17 2.10314 -0.00030 0.00000 0.00292 0.00289 2.10603 A18 1.99657 -0.00016 0.00000 0.00135 0.00131 1.99788 D1 -2.69583 0.00049 0.00000 0.00172 0.00163 -2.69419 D2 -0.03233 0.00002 0.00000 0.02860 0.02861 -0.00372 D3 0.02352 0.00000 0.00000 -0.01952 -0.01953 0.00399 D4 2.68701 -0.00047 0.00000 0.00736 0.00745 2.69446 D5 0.09299 0.00031 0.00000 0.01922 0.01920 0.11219 D6 3.00330 0.00003 0.00000 0.01159 0.01158 3.01488 D7 2.81117 -0.00058 0.00000 -0.00549 -0.00548 2.80569 D8 -0.56171 -0.00086 0.00000 -0.01311 -0.01310 -0.57481 D9 -0.01202 0.00001 0.00000 0.01181 0.01181 -0.00022 D10 -2.90838 0.00030 0.00000 0.00651 0.00651 -2.90187 D11 2.89975 -0.00026 0.00000 0.00444 0.00444 2.90419 D12 0.00339 0.00003 0.00000 -0.00085 -0.00085 0.00254 D13 -3.01184 0.00010 0.00000 -0.00135 -0.00134 -3.01318 D14 0.59746 0.00080 0.00000 -0.01676 -0.01677 0.58070 D15 -0.11715 -0.00021 0.00000 0.00386 0.00387 -0.11328 D16 -2.79103 0.00049 0.00000 -0.01155 -0.01156 -2.80259 Item Value Threshold Converged? Maximum Force 0.003292 0.000450 NO RMS Force 0.001115 0.000300 NO Maximum Displacement 0.057282 0.001800 NO RMS Displacement 0.019557 0.001200 NO Predicted change in Energy=-1.309354D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.483440 -0.869816 -0.240725 2 6 0 -1.643276 0.506578 -0.228671 3 1 0 -1.916926 -1.474379 0.550765 4 1 0 -1.312351 -1.389074 -1.176859 5 1 0 -1.601110 1.065901 -1.156425 6 1 0 -2.205268 0.980770 0.570796 7 6 0 0.618256 -1.380054 0.478718 8 1 0 0.696693 -2.457646 0.357302 9 1 0 0.249294 -1.061920 1.447063 10 6 0 1.400101 -0.537383 -0.289790 11 1 0 2.009095 -0.968578 -1.083054 12 6 0 1.228344 0.859376 -0.276494 13 6 0 0.266803 1.472120 0.506164 14 1 0 1.710873 1.439886 -1.061472 15 1 0 0.080195 2.538330 0.404270 16 1 0 -0.007825 1.058317 1.469591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385695 0.000000 3 H 1.086216 2.146298 0.000000 4 H 1.084088 2.145243 1.832341 0.000000 5 H 2.144610 1.084134 3.076891 2.471983 0.000000 6 H 2.145756 1.086204 2.472104 3.076972 1.831814 7 C 2.279269 3.028911 2.537959 2.543277 3.685372 8 H 2.762575 3.821707 2.799151 2.744404 4.470643 9 H 2.426500 2.974910 2.380333 3.070950 3.837938 10 C 2.903054 3.218032 3.547839 2.978197 3.511245 11 H 3.594032 4.030616 4.282387 3.349271 4.144643 12 C 3.216388 2.893605 4.002935 3.510172 2.970309 13 C 3.017591 2.262886 3.667768 3.675966 2.533439 14 H 4.026411 3.579796 4.924752 4.142005 3.334384 15 H 3.804790 2.738427 4.484617 4.456865 2.725913 16 H 2.969901 2.421406 3.302038 3.833432 3.071575 6 7 8 9 10 6 H 0.000000 7 C 3.681610 0.000000 8 H 4.504404 1.087244 0.000000 9 H 3.311389 1.083990 1.826417 0.000000 10 C 4.005506 1.382744 2.144976 2.148524 0.000000 11 H 4.929100 2.131402 2.452416 3.083359 1.089068 12 C 3.538690 2.440819 3.418623 2.760537 1.407342 13 C 2.521256 2.873877 3.956012 2.703138 2.440494 14 H 4.267464 3.393826 4.269923 3.832492 2.145149 15 H 2.770752 3.955854 5.034089 3.752040 3.418169 16 H 2.375416 2.705449 3.754401 2.135889 2.761147 11 12 13 14 15 11 H 0.000000 12 C 2.145117 0.000000 13 C 3.393848 1.382958 0.000000 14 H 2.426953 1.089044 2.131634 0.000000 15 H 4.269799 2.144894 1.087201 2.452364 0.000000 16 H 3.833049 2.148605 1.083902 3.083148 1.825677 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.566585 -0.715630 -0.227766 2 6 0 -1.584224 0.669953 -0.227383 3 1 0 -2.056164 -1.265745 0.570701 4 1 0 -1.454053 -1.257634 -1.159868 5 1 0 -1.489171 1.214100 -1.160237 6 1 0 -2.090850 1.206115 0.569925 7 6 0 0.474945 -1.432879 0.488316 8 1 0 0.441781 -2.513820 0.376218 9 1 0 0.145091 -1.070334 1.455163 10 6 0 1.335588 -0.681502 -0.290598 11 1 0 1.893410 -1.179670 -1.082262 12 6 0 1.308188 0.725573 -0.289110 13 6 0 0.418273 1.440438 0.491654 14 1 0 1.844112 1.246782 -1.081034 15 1 0 0.341634 2.519271 0.380959 16 1 0 0.107093 1.065211 1.459753 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3410918 3.4617661 2.2574408 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0397514760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.543889057 A.U. after 12 cycles Convg = 0.8328D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070411 -0.000323766 0.000021263 2 6 -0.000006868 0.000147324 0.000081521 3 1 -0.000004301 -0.000016876 0.000015256 4 1 -0.000042943 -0.000015284 -0.000043220 5 1 -0.000058751 0.000002323 -0.000075835 6 1 -0.000195647 -0.000042313 -0.000015547 7 6 -0.000200357 0.000120594 0.000041363 8 1 -0.000014219 -0.000015210 -0.000016791 9 1 0.000023205 -0.000060848 0.000020790 10 6 0.000045685 0.000152808 -0.000030868 11 1 0.000007871 -0.000000081 -0.000023584 12 6 0.000308559 -0.000199789 -0.000078067 13 6 -0.000215505 0.000154212 -0.000109032 14 1 0.000037813 0.000007791 -0.000002021 15 1 0.000200475 0.000121713 0.000089802 16 1 0.000044570 -0.000032597 0.000124969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323766 RMS 0.000110678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000285953 RMS 0.000083299 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 --- -0.02528 0.00306 0.01515 0.01743 0.01877 Eigenvalues --- 0.01975 0.02083 0.02160 0.02280 0.02431 Eigenvalues --- 0.02544 0.02707 0.02958 0.03437 0.09001 Eigenvalues --- 0.09899 0.10666 0.10874 0.11134 0.11415 Eigenvalues --- 0.11633 0.12291 0.13762 0.15001 0.15981 Eigenvalues --- 0.18389 0.20782 0.24365 0.37376 0.37450 Eigenvalues --- 0.37861 0.38212 0.38647 0.38860 0.39429 Eigenvalues --- 0.39711 0.39914 0.43340 0.45186 0.51401 Eigenvalues --- 0.55530 0.561561000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.10483 -0.00403 -0.00417 0.42797 0.26651 R6 R7 R8 R9 R10 1 0.08418 -0.00676 -0.00661 0.43792 0.25553 R11 R12 R13 R14 R15 1 0.09174 0.13605 0.13729 0.13949 0.13668 R16 R17 R18 R19 R20 1 -0.00973 -0.00641 -0.07377 0.00177 0.07765 R21 R22 R23 R24 A1 1 -0.07915 0.00199 -0.01165 -0.00819 0.05129 A2 A3 A4 A5 A6 1 0.04643 0.01682 0.04909 0.05669 0.01500 A7 A8 A9 A10 A11 1 0.02007 0.03893 0.04176 -0.00428 0.02837 A12 A13 A14 A15 A16 1 -0.02361 0.02804 -0.02350 -0.00412 0.04322 A17 A18 D1 D2 D3 1 0.04335 0.01954 -0.29935 0.00845 -0.00103 D4 D5 D6 D7 D8 1 0.30677 -0.08179 -0.08279 0.18236 0.18136 D9 D10 D11 D12 D13 1 0.00205 0.00090 0.00352 0.00236 0.09363 D14 D15 D16 1 -0.18142 0.09228 -0.18277 RFO step: Lambda0=6.103988817D-07 Lambda=-1.19040482D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00542377 RMS(Int)= 0.00001043 Iteration 2 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61858 0.00029 0.00000 0.00040 0.00040 2.61899 R2 2.05265 0.00001 0.00000 0.00017 0.00017 2.05282 R3 2.04863 0.00000 0.00000 0.00024 0.00024 2.04887 R4 4.30719 -0.00004 0.00000 -0.01352 -0.01353 4.29367 R5 5.22051 -0.00010 0.00000 -0.01715 -0.01715 5.20336 R6 4.58542 -0.00006 0.00000 -0.00374 -0.00374 4.58168 R7 2.04872 0.00005 0.00000 0.00014 0.00014 2.04886 R8 2.05263 0.00001 0.00000 0.00018 0.00018 2.05281 R9 4.27624 0.00006 0.00000 0.01850 0.01850 4.29473 R10 5.17488 0.00020 0.00000 0.02760 0.02760 5.20248 R11 4.57579 -0.00006 0.00000 0.00746 0.00746 4.58325 R12 4.79605 0.00004 0.00000 -0.01219 -0.01219 4.78386 R13 4.80610 0.00008 0.00000 -0.00670 -0.00670 4.79940 R14 4.78751 0.00003 0.00000 0.01250 0.01250 4.80000 R15 4.76448 0.00014 0.00000 0.02025 0.02025 4.78474 R16 2.05459 0.00007 0.00000 0.00018 0.00018 2.05477 R17 2.04844 0.00002 0.00000 0.00014 0.00015 2.04859 R18 2.61301 0.00012 0.00000 0.00059 0.00059 2.61360 R19 2.05804 0.00002 0.00000 0.00011 0.00011 2.05815 R20 2.65949 -0.00014 0.00000 -0.00012 -0.00012 2.65937 R21 2.61341 0.00025 0.00000 0.00005 0.00005 2.61346 R22 2.05800 0.00002 0.00000 0.00016 0.00016 2.05816 R23 2.05451 -0.00004 0.00000 0.00024 0.00024 2.05476 R24 2.04828 0.00013 0.00000 0.00028 0.00028 2.04856 A1 2.09494 0.00002 0.00000 -0.00071 -0.00071 2.09422 A2 2.09611 0.00002 0.00000 -0.00079 -0.00080 2.09531 A3 2.01043 -0.00002 0.00000 -0.00056 -0.00057 2.00987 A4 2.09500 -0.00003 0.00000 0.00038 0.00038 2.09538 A5 2.09406 -0.00002 0.00000 0.00023 0.00023 2.09429 A6 2.00948 0.00001 0.00000 0.00055 0.00055 2.01003 A7 1.99895 -0.00002 0.00000 -0.00076 -0.00076 1.99819 A8 2.09573 -0.00008 0.00000 -0.00095 -0.00096 2.09477 A9 2.10609 0.00005 0.00000 -0.00027 -0.00027 2.10582 A10 2.07113 0.00001 0.00000 0.00008 0.00008 2.07122 A11 2.13008 0.00002 0.00000 -0.00025 -0.00025 2.12983 A12 2.05791 -0.00003 0.00000 -0.00006 -0.00006 2.05785 A13 2.12932 -0.00007 0.00000 0.00059 0.00059 2.12991 A14 2.05800 0.00002 0.00000 -0.00008 -0.00009 2.05791 A15 2.07123 0.00004 0.00000 -0.00008 -0.00008 2.07115 A16 2.09533 -0.00002 0.00000 -0.00030 -0.00030 2.09503 A17 2.10603 -0.00008 0.00000 0.00005 0.00005 2.10608 A18 1.99788 0.00002 0.00000 0.00026 0.00026 1.99814 D1 -2.69419 0.00001 0.00000 0.00142 0.00141 -2.69278 D2 -0.00372 -0.00008 0.00000 0.00450 0.00450 0.00078 D3 0.00399 0.00007 0.00000 -0.00403 -0.00403 -0.00003 D4 2.69446 -0.00003 0.00000 -0.00094 -0.00094 2.69352 D5 0.11219 0.00005 0.00000 0.00234 0.00234 0.11454 D6 3.01488 0.00004 0.00000 0.00123 0.00123 3.01611 D7 2.80569 -0.00009 0.00000 -0.00294 -0.00294 2.80275 D8 -0.57481 -0.00010 0.00000 -0.00405 -0.00405 -0.57886 D9 -0.00022 -0.00004 0.00000 0.00112 0.00112 0.00090 D10 -2.90187 -0.00001 0.00000 -0.00088 -0.00089 -2.90276 D11 2.90419 -0.00004 0.00000 0.00004 0.00003 2.90423 D12 0.00254 -0.00001 0.00000 -0.00197 -0.00197 0.00057 D13 -3.01318 -0.00006 0.00000 -0.00232 -0.00232 -3.01550 D14 0.58070 0.00013 0.00000 -0.00241 -0.00241 0.57828 D15 -0.11328 -0.00008 0.00000 -0.00030 -0.00031 -0.11358 D16 -2.80259 0.00010 0.00000 -0.00040 -0.00040 -2.80298 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.017069 0.001800 NO RMS Displacement 0.005426 0.001200 NO Predicted change in Energy=-5.661684D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481383 -0.872876 -0.241473 2 6 0 -1.647254 0.503003 -0.227776 3 1 0 -1.914604 -1.479916 0.548385 4 1 0 -1.310670 -1.389887 -1.179066 5 1 0 -1.606491 1.064134 -1.154588 6 1 0 -2.209822 0.974222 0.573171 7 6 0 0.613856 -1.377492 0.478127 8 1 0 0.691088 -2.455290 0.356933 9 1 0 0.247838 -1.059421 1.447696 10 6 0 1.399041 -0.536792 -0.289693 11 1 0 2.007055 -0.969494 -1.082966 12 6 0 1.230786 0.860330 -0.276452 13 6 0 0.270972 1.476246 0.505883 14 1 0 1.716440 1.439750 -1.060428 15 1 0 0.089228 2.543504 0.404811 16 1 0 -0.006624 1.062406 1.468612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385909 0.000000 3 H 1.086304 2.146129 0.000000 4 H 1.084216 2.145058 1.832193 0.000000 5 H 2.145096 1.084209 3.076888 2.471908 0.000000 6 H 2.146168 1.086300 2.471954 3.076982 1.832279 7 C 2.272111 3.024430 2.531509 2.539733 3.682015 8 H 2.753499 3.815917 2.788843 2.738870 4.466533 9 H 2.424521 2.973172 2.379440 3.072139 3.836654 10 C 2.900365 3.219459 3.545717 2.976792 3.513436 11 H 3.589797 4.031572 4.277996 3.345634 4.147106 12 C 3.218864 2.900546 4.006319 3.512434 2.977046 13 C 3.024510 2.272674 3.676607 3.681761 2.540053 14 H 4.030508 3.589602 4.929220 4.145397 3.345419 15 H 3.815253 2.753031 4.497095 4.465417 2.737832 16 H 2.973991 2.425352 3.309170 3.837249 3.072581 6 7 8 9 10 6 H 0.000000 7 C 3.675968 0.000000 8 H 4.497064 1.087337 0.000000 9 H 3.307656 1.084067 1.826112 0.000000 10 C 4.006443 1.383055 2.144751 2.148705 0.000000 11 H 4.929794 2.131778 2.452074 3.083372 1.089125 12 C 3.545788 2.440869 3.418448 2.761218 1.407279 13 C 2.531974 2.874397 3.956723 2.705024 2.440861 14 H 4.277954 3.394067 4.269847 3.833189 2.145108 15 H 2.788660 3.956617 5.035124 3.754176 3.418504 16 H 2.379847 2.705394 3.754573 2.137134 2.761334 11 12 13 14 15 11 H 0.000000 12 C 2.145067 0.000000 13 C 3.394122 1.382984 0.000000 14 H 2.426813 1.089130 2.131675 0.000000 15 H 4.269976 2.144842 1.087330 2.452145 0.000000 16 H 3.833285 2.148783 1.084053 3.083404 1.826064 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576500 -0.693333 -0.227493 2 6 0 -1.577227 0.692575 -0.227160 3 1 0 -2.075127 -1.236778 0.570062 4 1 0 -1.473120 -1.236022 -1.160405 5 1 0 -1.474391 1.235886 -1.159763 6 1 0 -2.075782 1.235176 0.571010 7 6 0 0.447162 -1.437062 0.489546 8 1 0 0.394871 -2.517503 0.379019 9 1 0 0.126328 -1.068307 1.457165 10 6 0 1.323182 -0.703362 -0.289628 11 1 0 1.871485 -1.213064 -1.080679 12 6 0 1.322617 0.703917 -0.289958 13 6 0 0.446795 1.437334 0.489580 14 1 0 1.870040 1.213748 -1.081541 15 1 0 0.392991 2.517621 0.378342 16 1 0 0.126533 1.068827 1.457467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3404717 3.4575025 2.2551431 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9746164637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.543896473 A.U. after 10 cycles Convg = 0.4678D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036606 -0.000055940 -0.000017465 2 6 0.000011216 0.000020028 0.000010320 3 1 0.000002964 0.000012577 -0.000008262 4 1 -0.000007988 0.000011392 0.000009220 5 1 0.000002341 -0.000005449 0.000013828 6 1 -0.000008807 -0.000012219 -0.000017541 7 6 0.000054485 0.000012941 0.000043270 8 1 -0.000014461 0.000017027 0.000001990 9 1 0.000005192 -0.000015861 -0.000023089 10 6 -0.000013771 0.000042044 -0.000029112 11 1 -0.000022493 0.000004338 0.000012717 12 6 0.000043825 -0.000034295 -0.000002264 13 6 -0.000043950 0.000038372 -0.000004880 14 1 -0.000005153 -0.000014696 0.000021059 15 1 0.000032827 -0.000012193 0.000009111 16 1 0.000000378 -0.000008066 -0.000018901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055940 RMS 0.000023024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050947 RMS 0.000014754 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 --- -0.02561 0.00332 0.01514 0.01734 0.01877 Eigenvalues --- 0.01979 0.02079 0.02165 0.02279 0.02428 Eigenvalues --- 0.02535 0.02707 0.02955 0.03438 0.09000 Eigenvalues --- 0.09899 0.10666 0.10872 0.11133 0.11414 Eigenvalues --- 0.11633 0.12291 0.13762 0.15000 0.15981 Eigenvalues --- 0.18388 0.20780 0.24363 0.37374 0.37449 Eigenvalues --- 0.37870 0.38211 0.38647 0.38857 0.39426 Eigenvalues --- 0.39711 0.39914 0.43338 0.45196 0.51400 Eigenvalues --- 0.55531 0.561541000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.10497 -0.00413 -0.00428 0.42706 0.26497 R6 R7 R8 R9 R10 1 0.08443 -0.00690 -0.00672 0.43856 0.25721 R11 R12 R13 R14 R15 1 0.09221 0.13610 0.13668 0.14045 0.13735 R16 R17 R18 R19 R20 1 -0.00983 -0.00653 -0.07385 0.00160 0.07749 R21 R22 R23 R24 A1 1 -0.07941 0.00181 -0.01183 -0.00843 0.05152 A2 A3 A4 A5 A6 1 0.04671 0.01735 0.04900 0.05644 0.01457 A7 A8 A9 A10 A11 1 0.02029 0.03959 0.04200 -0.00442 0.02828 A12 A13 A14 A15 A16 1 -0.02339 0.02813 -0.02355 -0.00418 0.04319 A17 A18 D1 D2 D3 1 0.04342 0.01968 -0.29898 0.00909 -0.00203 D4 D5 D6 D7 D8 1 0.30603 -0.08119 -0.08225 0.18243 0.18137 D9 D10 D11 D12 D13 1 0.00167 0.00064 0.00304 0.00201 0.09358 D14 D15 D16 1 -0.18197 0.09213 -0.18342 RFO step: Lambda0=1.134475909D-09 Lambda=-1.49028365D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038821 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61899 0.00002 0.00000 0.00012 0.00012 2.61911 R2 2.05282 -0.00002 0.00000 -0.00003 -0.00003 2.05278 R3 2.04887 -0.00002 0.00000 -0.00004 -0.00004 2.04883 R4 4.29367 0.00001 0.00000 0.00026 0.00026 4.29392 R5 5.20336 -0.00002 0.00000 -0.00042 -0.00042 5.20294 R6 4.58168 0.00001 0.00000 0.00054 0.00054 4.58222 R7 2.04886 -0.00001 0.00000 -0.00003 -0.00003 2.04883 R8 2.05281 -0.00001 0.00000 -0.00002 -0.00002 2.05279 R9 4.29473 0.00001 0.00000 -0.00042 -0.00042 4.29431 R10 5.20248 0.00003 0.00000 0.00076 0.00076 5.20323 R11 4.58325 -0.00001 0.00000 -0.00063 -0.00063 4.58262 R12 4.78386 0.00002 0.00000 0.00060 0.00060 4.78446 R13 4.79940 0.00001 0.00000 0.00023 0.00023 4.79963 R14 4.80000 -0.00001 0.00000 -0.00015 -0.00015 4.79986 R15 4.78474 0.00000 0.00000 0.00020 0.00020 4.78494 R16 2.05477 0.00000 0.00000 -0.00005 -0.00005 2.05472 R17 2.04859 -0.00003 0.00000 -0.00007 -0.00007 2.04852 R18 2.61360 -0.00001 0.00000 -0.00001 -0.00001 2.61359 R19 2.05815 -0.00002 0.00000 -0.00006 -0.00006 2.05809 R20 2.65937 -0.00005 0.00000 -0.00015 -0.00015 2.65922 R21 2.61346 0.00001 0.00000 0.00011 0.00011 2.61357 R22 2.05816 -0.00002 0.00000 -0.00006 -0.00006 2.05809 R23 2.05476 -0.00003 0.00000 -0.00004 -0.00004 2.05472 R24 2.04856 -0.00001 0.00000 -0.00004 -0.00004 2.04853 A1 2.09422 0.00000 0.00000 -0.00007 -0.00007 2.09416 A2 2.09531 0.00000 0.00000 -0.00001 -0.00001 2.09530 A3 2.00987 0.00000 0.00000 0.00008 0.00008 2.00994 A4 2.09538 0.00000 0.00000 -0.00006 -0.00006 2.09532 A5 2.09429 -0.00001 0.00000 -0.00012 -0.00012 2.09417 A6 2.01003 0.00000 0.00000 -0.00007 -0.00007 2.00996 A7 1.99819 -0.00001 0.00000 -0.00003 -0.00003 1.99816 A8 2.09477 0.00000 0.00000 0.00007 0.00007 2.09484 A9 2.10582 0.00001 0.00000 0.00011 0.00011 2.10592 A10 2.07122 -0.00001 0.00000 -0.00007 -0.00007 2.07115 A11 2.12983 0.00001 0.00000 0.00003 0.00003 2.12987 A12 2.05785 0.00000 0.00000 0.00007 0.00007 2.05792 A13 2.12991 0.00000 0.00000 -0.00004 -0.00004 2.12988 A14 2.05791 0.00000 0.00000 0.00001 0.00001 2.05792 A15 2.07115 0.00000 0.00000 0.00001 0.00001 2.07115 A16 2.09503 -0.00001 0.00000 -0.00016 -0.00016 2.09487 A17 2.10608 -0.00001 0.00000 -0.00014 -0.00014 2.10593 A18 1.99814 0.00001 0.00000 0.00002 0.00002 1.99816 D1 -2.69278 -0.00001 0.00000 -0.00003 -0.00003 -2.69281 D2 0.00078 -0.00002 0.00000 -0.00070 -0.00070 0.00008 D3 -0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00006 D4 2.69352 0.00000 0.00000 -0.00069 -0.00069 2.69284 D5 0.11454 0.00000 0.00000 -0.00027 -0.00027 0.11427 D6 3.01611 0.00001 0.00000 -0.00009 -0.00009 3.01602 D7 2.80275 0.00000 0.00000 0.00010 0.00010 2.80285 D8 -0.57886 0.00001 0.00000 0.00027 0.00027 -0.57859 D9 0.00090 -0.00002 0.00000 -0.00075 -0.00075 0.00015 D10 -2.90276 -0.00001 0.00000 -0.00065 -0.00065 -2.90341 D11 2.90423 -0.00001 0.00000 -0.00059 -0.00059 2.90363 D12 0.00057 -0.00001 0.00000 -0.00050 -0.00050 0.00008 D13 -3.01550 -0.00001 0.00000 -0.00053 -0.00053 -3.01603 D14 0.57828 0.00000 0.00000 0.00020 0.00020 0.57848 D15 -0.11358 -0.00001 0.00000 -0.00062 -0.00062 -0.11420 D16 -2.80298 0.00000 0.00000 0.00010 0.00010 -2.80288 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000962 0.001800 YES RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-7.394678D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3859 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0863 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0842 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2721 -DE/DX = 0.0 ! ! R5 R(1,8) 2.7535 -DE/DX = 0.0 ! ! R6 R(1,9) 2.4245 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0842 -DE/DX = 0.0 ! ! R8 R(2,6) 1.0863 -DE/DX = 0.0 ! ! R9 R(2,13) 2.2727 -DE/DX = 0.0 ! ! R10 R(2,15) 2.753 -DE/DX = 0.0 ! ! R11 R(2,16) 2.4254 -DE/DX = 0.0 ! ! R12 R(3,7) 2.5315 -DE/DX = 0.0 ! ! R13 R(4,7) 2.5397 -DE/DX = 0.0 ! ! R14 R(5,13) 2.5401 -DE/DX = 0.0 ! ! R15 R(6,13) 2.532 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0873 -DE/DX = 0.0 ! ! R17 R(7,9) 1.0841 -DE/DX = 0.0 ! ! R18 R(7,10) 1.3831 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0891 -DE/DX = 0.0 ! ! R20 R(10,12) 1.4073 -DE/DX = -0.0001 ! ! R21 R(12,13) 1.383 -DE/DX = 0.0 ! ! R22 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0873 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0841 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9902 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0525 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.1569 -DE/DX = 0.0 ! ! A4 A(1,2,5) 120.0566 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.9942 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.1662 -DE/DX = 0.0 ! ! A7 A(8,7,9) 114.4878 -DE/DX = 0.0 ! ! A8 A(8,7,10) 120.0213 -DE/DX = 0.0 ! ! A9 A(9,7,10) 120.6545 -DE/DX = 0.0 ! ! A10 A(7,10,11) 118.6719 -DE/DX = 0.0 ! ! A11 A(7,10,12) 122.0305 -DE/DX = 0.0 ! ! A12 A(11,10,12) 117.9061 -DE/DX = 0.0 ! ! A13 A(10,12,13) 122.035 -DE/DX = 0.0 ! ! A14 A(10,12,14) 117.9095 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.6679 -DE/DX = 0.0 ! ! A16 A(12,13,15) 120.0365 -DE/DX = 0.0 ! ! A17 A(12,13,16) 120.6692 -DE/DX = 0.0 ! ! A18 A(15,13,16) 114.485 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -154.285 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0445 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.0019 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 154.3276 -DE/DX = 0.0 ! ! D5 D(8,7,10,11) 6.5624 -DE/DX = 0.0 ! ! D6 D(8,7,10,12) 172.8104 -DE/DX = 0.0 ! ! D7 D(9,7,10,11) 160.5855 -DE/DX = 0.0 ! ! D8 D(9,7,10,12) -33.1665 -DE/DX = 0.0 ! ! D9 D(7,10,12,13) 0.0514 -DE/DX = 0.0 ! ! D10 D(7,10,12,14) -166.3156 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) 166.4 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 0.0329 -DE/DX = 0.0 ! ! D13 D(10,12,13,15) -172.7755 -DE/DX = 0.0 ! ! D14 D(10,12,13,16) 33.1333 -DE/DX = 0.0 ! ! D15 D(14,12,13,15) -6.5078 -DE/DX = 0.0 ! ! D16 D(14,12,13,16) -160.599 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481383 -0.872876 -0.241473 2 6 0 -1.647254 0.503003 -0.227776 3 1 0 -1.914604 -1.479916 0.548385 4 1 0 -1.310670 -1.389887 -1.179066 5 1 0 -1.606491 1.064134 -1.154588 6 1 0 -2.209822 0.974222 0.573171 7 6 0 0.613856 -1.377492 0.478127 8 1 0 0.691088 -2.455290 0.356933 9 1 0 0.247838 -1.059421 1.447696 10 6 0 1.399041 -0.536792 -0.289693 11 1 0 2.007055 -0.969494 -1.082966 12 6 0 1.230786 0.860330 -0.276452 13 6 0 0.270972 1.476246 0.505883 14 1 0 1.716440 1.439750 -1.060428 15 1 0 0.089228 2.543504 0.404811 16 1 0 -0.006624 1.062406 1.468612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385909 0.000000 3 H 1.086304 2.146129 0.000000 4 H 1.084216 2.145058 1.832193 0.000000 5 H 2.145096 1.084209 3.076888 2.471908 0.000000 6 H 2.146168 1.086300 2.471954 3.076982 1.832279 7 C 2.272111 3.024430 2.531509 2.539733 3.682015 8 H 2.753499 3.815917 2.788843 2.738870 4.466533 9 H 2.424521 2.973172 2.379440 3.072139 3.836654 10 C 2.900365 3.219459 3.545717 2.976792 3.513436 11 H 3.589797 4.031572 4.277996 3.345634 4.147106 12 C 3.218864 2.900546 4.006319 3.512434 2.977046 13 C 3.024510 2.272674 3.676607 3.681761 2.540053 14 H 4.030508 3.589602 4.929220 4.145397 3.345419 15 H 3.815253 2.753031 4.497095 4.465417 2.737832 16 H 2.973991 2.425352 3.309170 3.837249 3.072581 6 7 8 9 10 6 H 0.000000 7 C 3.675968 0.000000 8 H 4.497064 1.087337 0.000000 9 H 3.307656 1.084067 1.826112 0.000000 10 C 4.006443 1.383055 2.144751 2.148705 0.000000 11 H 4.929794 2.131778 2.452074 3.083372 1.089125 12 C 3.545788 2.440869 3.418448 2.761218 1.407279 13 C 2.531974 2.874397 3.956723 2.705024 2.440861 14 H 4.277954 3.394067 4.269847 3.833189 2.145108 15 H 2.788660 3.956617 5.035124 3.754176 3.418504 16 H 2.379847 2.705394 3.754573 2.137134 2.761334 11 12 13 14 15 11 H 0.000000 12 C 2.145067 0.000000 13 C 3.394122 1.382984 0.000000 14 H 2.426813 1.089130 2.131675 0.000000 15 H 4.269976 2.144842 1.087330 2.452145 0.000000 16 H 3.833285 2.148783 1.084053 3.083404 1.826064 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576500 -0.693333 -0.227493 2 6 0 -1.577227 0.692575 -0.227160 3 1 0 -2.075127 -1.236778 0.570062 4 1 0 -1.473120 -1.236022 -1.160405 5 1 0 -1.474391 1.235886 -1.159763 6 1 0 -2.075782 1.235176 0.571010 7 6 0 0.447162 -1.437062 0.489546 8 1 0 0.394871 -2.517503 0.379019 9 1 0 0.126328 -1.068307 1.457165 10 6 0 1.323182 -0.703362 -0.289628 11 1 0 1.871485 -1.213064 -1.080679 12 6 0 1.322617 0.703917 -0.289958 13 6 0 0.446795 1.437334 0.489580 14 1 0 1.870040 1.213748 -1.081541 15 1 0 0.392991 2.517621 0.378342 16 1 0 0.126533 1.068827 1.457467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3404717 3.4575025 2.2551431 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18529 -10.18098 -10.18039 -10.17572 Alpha occ. eigenvalues -- -10.17522 -0.80026 -0.73934 -0.71080 -0.61713 Alpha occ. eigenvalues -- -0.57582 -0.51483 -0.48497 -0.45843 -0.42156 Alpha occ. eigenvalues -- -0.40128 -0.39988 -0.36127 -0.35002 -0.33747 Alpha occ. eigenvalues -- -0.33506 -0.22107 -0.21897 Alpha virt. eigenvalues -- -0.00861 0.01959 0.09610 0.10979 0.12508 Alpha virt. eigenvalues -- 0.14389 0.14671 0.15217 0.17256 0.20354 Alpha virt. eigenvalues -- 0.20553 0.23969 0.25000 0.29350 0.32430 Alpha virt. eigenvalues -- 0.36490 0.43179 0.46598 0.50501 0.52397 Alpha virt. eigenvalues -- 0.55563 0.57715 0.58425 0.61578 0.62705 Alpha virt. eigenvalues -- 0.64310 0.65788 0.67235 0.67545 0.73021 Alpha virt. eigenvalues -- 0.74531 0.82097 0.85458 0.86435 0.86462 Alpha virt. eigenvalues -- 0.86719 0.88478 0.89381 0.93853 0.95401 Alpha virt. eigenvalues -- 0.96125 0.98966 1.00754 1.05955 1.07025 Alpha virt. eigenvalues -- 1.11165 1.16090 1.23213 1.28855 1.38670 Alpha virt. eigenvalues -- 1.39801 1.49548 1.52975 1.60925 1.61224 Alpha virt. eigenvalues -- 1.73958 1.76512 1.82983 1.92162 1.93228 Alpha virt. eigenvalues -- 1.96075 1.97566 1.99283 2.03550 2.05341 Alpha virt. eigenvalues -- 2.09035 2.13040 2.19535 2.19763 2.25196 Alpha virt. eigenvalues -- 2.27787 2.27838 2.43196 2.52853 2.57661 Alpha virt. eigenvalues -- 2.60462 2.60922 2.67144 2.70075 2.87018 Alpha virt. eigenvalues -- 3.04998 4.12009 4.22895 4.27924 4.28733 Alpha virt. eigenvalues -- 4.43247 4.53692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022873 0.570418 0.376831 0.382171 -0.034301 -0.038178 2 C 0.570418 5.022934 -0.038179 -0.034303 0.382178 0.376827 3 H 0.376831 -0.038179 0.570631 -0.042363 0.004827 -0.008119 4 H 0.382171 -0.034303 -0.042363 0.553331 -0.007938 0.004827 5 H -0.034301 0.382178 0.004827 -0.007938 0.553315 -0.042365 6 H -0.038178 0.376827 -0.008119 0.004827 -0.042365 0.570625 7 C 0.090566 -0.014187 -0.008640 -0.007007 0.000600 0.000866 8 H -0.004594 0.000938 0.000388 -0.000780 -0.000024 -0.000025 9 H -0.013447 -0.006338 -0.002771 0.000918 -0.000001 0.000434 10 C -0.013606 -0.022196 0.000309 -0.002512 0.000447 0.000522 11 H 0.000599 -0.000100 -0.000044 0.000399 -0.000006 0.000006 12 C -0.022208 -0.013582 0.000523 0.000449 -0.002512 0.000309 13 C -0.014181 0.090475 0.000869 0.000600 -0.006987 -0.008610 14 H -0.000100 0.000603 0.000006 -0.000006 0.000399 -0.000044 15 H 0.000937 -0.004594 -0.000025 -0.000024 -0.000781 0.000386 16 H -0.006324 -0.013399 0.000432 -0.000001 0.000915 -0.002762 7 8 9 10 11 12 1 C 0.090566 -0.004594 -0.013447 -0.013606 0.000599 -0.022208 2 C -0.014187 0.000938 -0.006338 -0.022196 -0.000100 -0.013582 3 H -0.008640 0.000388 -0.002771 0.000309 -0.000044 0.000523 4 H -0.007007 -0.000780 0.000918 -0.002512 0.000399 0.000449 5 H 0.000600 -0.000024 -0.000001 0.000447 -0.000006 -0.002512 6 H 0.000866 -0.000025 0.000434 0.000522 0.000006 0.000309 7 C 5.097624 0.362263 0.370659 0.564596 -0.059608 -0.043052 8 H 0.362263 0.573375 -0.043167 -0.026909 -0.007313 0.005469 9 H 0.370659 -0.043167 0.564571 -0.029610 0.005451 -0.013393 10 C 0.564596 -0.026909 -0.029610 4.789155 0.369495 0.546302 11 H -0.059608 -0.007313 0.005451 0.369495 0.617448 -0.045292 12 C -0.043052 0.005469 -0.013393 0.546302 -0.045292 4.789027 13 C -0.030616 0.000390 0.005841 -0.043047 0.006654 0.564624 14 H 0.006651 -0.000159 -0.000012 -0.045298 -0.008002 0.369503 15 H 0.000390 -0.000007 -0.000092 0.005466 -0.000159 -0.026892 16 H 0.005826 -0.000091 0.005134 -0.013387 -0.000012 -0.029609 13 14 15 16 1 C -0.014181 -0.000100 0.000937 -0.006324 2 C 0.090475 0.000603 -0.004594 -0.013399 3 H 0.000869 0.000006 -0.000025 0.000432 4 H 0.000600 -0.000006 -0.000024 -0.000001 5 H -0.006987 0.000399 -0.000781 0.000915 6 H -0.008610 -0.000044 0.000386 -0.002762 7 C -0.030616 0.006651 0.000390 0.005826 8 H 0.000390 -0.000159 -0.000007 -0.000091 9 H 0.005841 -0.000012 -0.000092 0.005134 10 C -0.043047 -0.045298 0.005466 -0.013387 11 H 0.006654 -0.008002 -0.000159 -0.000012 12 C 0.564624 0.369503 -0.026892 -0.029609 13 C 5.097617 -0.059612 0.362278 0.370662 14 H -0.059612 0.617437 -0.007311 0.005450 15 H 0.362278 -0.007311 0.573335 -0.043180 16 H 0.370662 0.005450 -0.043180 0.564530 Mulliken atomic charges: 1 1 C -0.297456 2 C -0.297496 3 H 0.145326 4 H 0.152237 5 H 0.152234 6 H 0.145301 7 C -0.336930 8 H 0.140244 9 H 0.155822 10 C -0.079729 11 H 0.120485 12 C -0.079665 13 C -0.336957 14 H 0.120495 15 H 0.140272 16 H 0.155817 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000107 2 C 0.000039 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.040864 8 H 0.000000 9 H 0.000000 10 C 0.040756 11 H 0.000000 12 C 0.040831 13 C -0.040868 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 615.2216 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3941 Y= 0.0002 Z= 0.0064 Tot= 0.3942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6398 YY= -35.6278 ZZ= -36.6992 XY= -0.0029 XZ= -2.5902 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9842 YY= 2.0278 ZZ= 0.9564 XY= -0.0029 XZ= -2.5902 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6470 YYY= -0.0007 ZZZ= 0.1716 XYY= -1.1194 XXY= -0.0037 XXZ= -1.8808 XZZ= -1.1875 YZZ= 0.0028 YYZ= -1.1648 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2739 YYYY= -313.6039 ZZZZ= -102.5875 XXXY= -0.0132 XXXZ= -16.8158 YYYX= -0.0180 YYYZ= -0.0119 ZZZX= -2.7290 ZZZY= 0.0012 XXYY= -122.3028 XXZZ= -82.8260 YYZZ= -71.9628 XXYZ= -0.0029 YYXZ= -4.1461 ZZXY= 0.0003 N-N= 2.239746164637D+02 E-N=-9.900733399946D+02 KE= 2.321591928015D+02 1|1|UNPC-UNK|FTS|RB3LYP|6-31G(d)|C6H10|PCUSER|25-Oct-2012|0||# OPT=(CA LCFC,TS,NOEIGEN) FREQ B3LYP/6-31G(D) GEOM=CONNECTIVITY||Title Card Req uired||0,1|C,-1.4818077859,-0.8738436813,-0.2417832553|C,-1.6476786673 ,0.5020348388,-0.2280860651|H,-1.9150295397,-1.4808835865,0.5480756149 |H,-1.3110948027,-1.390855302,-1.1793758499|H,-1.606916215,1.063166128 2,-1.1548978687|H,-2.2102466751,0.9732535554,0.5728615487|C,0.61343072 21,-1.3784596731,0.4778175687|H,0.6906632303,-2.4562579989,0.356623218 2|H,0.2474133612,-1.0603894519,1.4473865283|C,1.3986160683,-0.53775956 64,-0.2900029939|H,2.006630389,-0.9704619575,-1.083275388|C,1.23036129 7,0.8593624007,-0.2767621269|C,0.2705468861,1.4752777033,0.5055729563| H,1.716015087,1.4387817932,-1.060737531|H,0.0888029242,2.5425362502,0. 4045010874|H,-0.0070488806,1.0614384373,1.4683021371||Version=IA32W-G0 3RevC.01|State=1-A|HF=-234.5438965|RMSD=4.678e-009|RMSF=2.302e-005|Dip ole=-0.1539633,-0.0184282,0.0017837|PG=C01 [X(C6H10)]||@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 13 minutes 7.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Thu Oct 25 18:59:43 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11,27=262144000/1; 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=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\Users\user\Desktop\DA 2 hessian dft.chk Charge = 0 Multiplicity = 1 C,0,-1.4818077859,-0.8738436813,-0.2417832553 C,0,-1.6476786673,0.5020348388,-0.2280860651 H,0,-1.9150295397,-1.4808835865,0.5480756149 H,0,-1.3110948027,-1.390855302,-1.1793758499 H,0,-1.606916215,1.0631661282,-1.1548978687 H,0,-2.2102466751,0.9732535554,0.5728615487 C,0,0.6134307221,-1.3784596731,0.4778175687 H,0,0.6906632303,-2.4562579989,0.3566232182 H,0,0.2474133612,-1.0603894519,1.4473865283 C,0,1.3986160683,-0.5377595664,-0.2900029939 H,0,2.006630389,-0.9704619575,-1.083275388 C,0,1.230361297,0.8593624007,-0.2767621269 C,0,0.2705468861,1.4752777033,0.5055729563 H,0,1.716015087,1.4387817932,-1.060737531 H,0,0.0888029242,2.5425362502,0.4045010874 H,0,-0.0070488806,1.0614384373,1.4683021371 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3859 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0863 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0842 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.2721 calculate D2E/DX2 analytically ! ! R5 R(1,8) 2.7535 calculate D2E/DX2 analytically ! ! R6 R(1,9) 2.4245 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0842 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.0863 calculate D2E/DX2 analytically ! ! R9 R(2,13) 2.2727 calculate D2E/DX2 analytically ! ! R10 R(2,15) 2.753 calculate D2E/DX2 analytically ! ! R11 R(2,16) 2.4254 calculate D2E/DX2 analytically ! ! R12 R(3,7) 2.5315 calculate D2E/DX2 analytically ! ! R13 R(4,7) 2.5397 calculate D2E/DX2 analytically ! ! R14 R(5,13) 2.5401 calculate D2E/DX2 analytically ! ! R15 R(6,13) 2.532 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.0873 calculate D2E/DX2 analytically ! ! R17 R(7,9) 1.0841 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.3831 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.0891 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.4073 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.383 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.0891 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.0873 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9902 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0525 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 115.1569 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 120.0566 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.9942 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 115.1662 calculate D2E/DX2 analytically ! ! A7 A(8,7,9) 114.4878 calculate D2E/DX2 analytically ! ! A8 A(8,7,10) 120.0213 calculate D2E/DX2 analytically ! ! A9 A(9,7,10) 120.6545 calculate D2E/DX2 analytically ! ! A10 A(7,10,11) 118.6719 calculate D2E/DX2 analytically ! ! A11 A(7,10,12) 122.0305 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 117.9061 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 122.035 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 117.9095 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.6679 calculate D2E/DX2 analytically ! ! A16 A(12,13,15) 120.0365 calculate D2E/DX2 analytically ! ! A17 A(12,13,16) 120.6692 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 114.485 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -154.285 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0445 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -0.0019 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 154.3276 calculate D2E/DX2 analytically ! ! D5 D(8,7,10,11) 6.5624 calculate D2E/DX2 analytically ! ! D6 D(8,7,10,12) 172.8104 calculate D2E/DX2 analytically ! ! D7 D(9,7,10,11) 160.5855 calculate D2E/DX2 analytically ! ! D8 D(9,7,10,12) -33.1665 calculate D2E/DX2 analytically ! ! D9 D(7,10,12,13) 0.0514 calculate D2E/DX2 analytically ! ! D10 D(7,10,12,14) -166.3156 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) 166.4 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) 0.0329 calculate D2E/DX2 analytically ! ! D13 D(10,12,13,15) -172.7755 calculate D2E/DX2 analytically ! ! D14 D(10,12,13,16) 33.1333 calculate D2E/DX2 analytically ! ! D15 D(14,12,13,15) -6.5078 calculate D2E/DX2 analytically ! ! D16 D(14,12,13,16) -160.599 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 -1.481808 -0.873844 -0.241783 2 6 0 -1.647679 0.502035 -0.228086 3 1 0 -1.915030 -1.480884 0.548076 4 1 0 -1.311095 -1.390855 -1.179376 5 1 0 -1.606916 1.063166 -1.154898 6 1 0 -2.210247 0.973254 0.572862 7 6 0 0.613431 -1.378460 0.477818 8 1 0 0.690663 -2.456258 0.356623 9 1 0 0.247413 -1.060389 1.447387 10 6 0 1.398616 -0.537760 -0.290003 11 1 0 2.006630 -0.970462 -1.083275 12 6 0 1.230361 0.859362 -0.276762 13 6 0 0.270547 1.475278 0.505573 14 1 0 1.716015 1.438782 -1.060738 15 1 0 0.088803 2.542536 0.404501 16 1 0 -0.007049 1.061438 1.468302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385909 0.000000 3 H 1.086304 2.146129 0.000000 4 H 1.084216 2.145058 1.832193 0.000000 5 H 2.145096 1.084209 3.076888 2.471908 0.000000 6 H 2.146168 1.086300 2.471954 3.076982 1.832279 7 C 2.272111 3.024430 2.531509 2.539733 3.682015 8 H 2.753499 3.815917 2.788843 2.738870 4.466533 9 H 2.424521 2.973172 2.379440 3.072139 3.836654 10 C 2.900365 3.219459 3.545717 2.976792 3.513436 11 H 3.589797 4.031572 4.277996 3.345634 4.147106 12 C 3.218864 2.900546 4.006319 3.512434 2.977046 13 C 3.024510 2.272674 3.676607 3.681761 2.540053 14 H 4.030508 3.589602 4.929220 4.145397 3.345419 15 H 3.815253 2.753031 4.497095 4.465417 2.737832 16 H 2.973991 2.425352 3.309170 3.837249 3.072581 6 7 8 9 10 6 H 0.000000 7 C 3.675968 0.000000 8 H 4.497064 1.087337 0.000000 9 H 3.307656 1.084067 1.826112 0.000000 10 C 4.006443 1.383055 2.144751 2.148705 0.000000 11 H 4.929794 2.131778 2.452074 3.083372 1.089125 12 C 3.545788 2.440869 3.418448 2.761218 1.407279 13 C 2.531974 2.874397 3.956723 2.705024 2.440861 14 H 4.277954 3.394067 4.269847 3.833189 2.145108 15 H 2.788660 3.956617 5.035124 3.754176 3.418504 16 H 2.379847 2.705394 3.754573 2.137134 2.761334 11 12 13 14 15 11 H 0.000000 12 C 2.145067 0.000000 13 C 3.394122 1.382984 0.000000 14 H 2.426813 1.089130 2.131675 0.000000 15 H 4.269976 2.144842 1.087330 2.452145 0.000000 16 H 3.833285 2.148783 1.084053 3.083404 1.826064 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576500 -0.693333 -0.227493 2 6 0 -1.577227 0.692575 -0.227160 3 1 0 -2.075127 -1.236778 0.570062 4 1 0 -1.473120 -1.236022 -1.160405 5 1 0 -1.474391 1.235886 -1.159763 6 1 0 -2.075782 1.235176 0.571010 7 6 0 0.447162 -1.437062 0.489546 8 1 0 0.394871 -2.517503 0.379019 9 1 0 0.126328 -1.068307 1.457165 10 6 0 1.323182 -0.703362 -0.289628 11 1 0 1.871485 -1.213064 -1.080679 12 6 0 1.322617 0.703917 -0.289958 13 6 0 0.446795 1.437334 0.489580 14 1 0 1.870040 1.213748 -1.081541 15 1 0 0.392991 2.517621 0.378342 16 1 0 0.126533 1.068827 1.457467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3404717 3.4575025 2.2551431 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9746164637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: C:\Users\user\Desktop\DA 2 hessian dft.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.543896473 A.U. after 1 cycles Convg = 0.2940D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 16 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.22D-15 Conv= 1.00D-12. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18529 -10.18098 -10.18039 -10.17572 Alpha occ. eigenvalues -- -10.17522 -0.80026 -0.73934 -0.71080 -0.61713 Alpha occ. eigenvalues -- -0.57582 -0.51483 -0.48497 -0.45843 -0.42156 Alpha occ. eigenvalues -- -0.40128 -0.39988 -0.36127 -0.35002 -0.33747 Alpha occ. eigenvalues -- -0.33506 -0.22107 -0.21897 Alpha virt. eigenvalues -- -0.00861 0.01959 0.09610 0.10979 0.12508 Alpha virt. eigenvalues -- 0.14389 0.14671 0.15217 0.17256 0.20354 Alpha virt. eigenvalues -- 0.20553 0.23969 0.25000 0.29350 0.32430 Alpha virt. eigenvalues -- 0.36490 0.43179 0.46598 0.50501 0.52397 Alpha virt. eigenvalues -- 0.55563 0.57715 0.58425 0.61578 0.62705 Alpha virt. eigenvalues -- 0.64310 0.65788 0.67235 0.67545 0.73021 Alpha virt. eigenvalues -- 0.74531 0.82097 0.85458 0.86435 0.86462 Alpha virt. eigenvalues -- 0.86719 0.88478 0.89381 0.93853 0.95401 Alpha virt. eigenvalues -- 0.96125 0.98966 1.00754 1.05955 1.07025 Alpha virt. eigenvalues -- 1.11165 1.16090 1.23213 1.28855 1.38670 Alpha virt. eigenvalues -- 1.39801 1.49548 1.52975 1.60925 1.61224 Alpha virt. eigenvalues -- 1.73958 1.76512 1.82983 1.92162 1.93228 Alpha virt. eigenvalues -- 1.96075 1.97566 1.99283 2.03550 2.05341 Alpha virt. eigenvalues -- 2.09035 2.13040 2.19535 2.19763 2.25196 Alpha virt. eigenvalues -- 2.27787 2.27838 2.43196 2.52853 2.57661 Alpha virt. eigenvalues -- 2.60462 2.60922 2.67144 2.70075 2.87018 Alpha virt. eigenvalues -- 3.04998 4.12009 4.22895 4.27924 4.28733 Alpha virt. eigenvalues -- 4.43247 4.53692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022873 0.570418 0.376831 0.382171 -0.034301 -0.038178 2 C 0.570418 5.022934 -0.038179 -0.034303 0.382178 0.376827 3 H 0.376831 -0.038179 0.570631 -0.042363 0.004827 -0.008119 4 H 0.382171 -0.034303 -0.042363 0.553331 -0.007938 0.004827 5 H -0.034301 0.382178 0.004827 -0.007938 0.553315 -0.042365 6 H -0.038178 0.376827 -0.008119 0.004827 -0.042365 0.570625 7 C 0.090566 -0.014187 -0.008640 -0.007007 0.000600 0.000866 8 H -0.004594 0.000938 0.000388 -0.000780 -0.000024 -0.000025 9 H -0.013447 -0.006338 -0.002771 0.000918 -0.000001 0.000434 10 C -0.013606 -0.022196 0.000309 -0.002512 0.000447 0.000522 11 H 0.000599 -0.000100 -0.000044 0.000399 -0.000006 0.000006 12 C -0.022208 -0.013582 0.000523 0.000449 -0.002512 0.000309 13 C -0.014181 0.090475 0.000869 0.000600 -0.006987 -0.008610 14 H -0.000100 0.000603 0.000006 -0.000006 0.000399 -0.000044 15 H 0.000937 -0.004594 -0.000025 -0.000024 -0.000781 0.000386 16 H -0.006324 -0.013399 0.000432 -0.000001 0.000915 -0.002762 7 8 9 10 11 12 1 C 0.090566 -0.004594 -0.013447 -0.013606 0.000599 -0.022208 2 C -0.014187 0.000938 -0.006338 -0.022196 -0.000100 -0.013582 3 H -0.008640 0.000388 -0.002771 0.000309 -0.000044 0.000523 4 H -0.007007 -0.000780 0.000918 -0.002512 0.000399 0.000449 5 H 0.000600 -0.000024 -0.000001 0.000447 -0.000006 -0.002512 6 H 0.000866 -0.000025 0.000434 0.000522 0.000006 0.000309 7 C 5.097625 0.362263 0.370659 0.564596 -0.059608 -0.043052 8 H 0.362263 0.573376 -0.043167 -0.026909 -0.007313 0.005469 9 H 0.370659 -0.043167 0.564571 -0.029610 0.005451 -0.013393 10 C 0.564596 -0.026909 -0.029610 4.789154 0.369495 0.546302 11 H -0.059608 -0.007313 0.005451 0.369495 0.617448 -0.045292 12 C -0.043052 0.005469 -0.013393 0.546302 -0.045292 4.789027 13 C -0.030616 0.000390 0.005841 -0.043047 0.006654 0.564624 14 H 0.006651 -0.000159 -0.000012 -0.045298 -0.008002 0.369503 15 H 0.000390 -0.000007 -0.000092 0.005466 -0.000159 -0.026892 16 H 0.005826 -0.000091 0.005134 -0.013387 -0.000012 -0.029609 13 14 15 16 1 C -0.014181 -0.000100 0.000937 -0.006324 2 C 0.090475 0.000603 -0.004594 -0.013399 3 H 0.000869 0.000006 -0.000025 0.000432 4 H 0.000600 -0.000006 -0.000024 -0.000001 5 H -0.006987 0.000399 -0.000781 0.000915 6 H -0.008610 -0.000044 0.000386 -0.002762 7 C -0.030616 0.006651 0.000390 0.005826 8 H 0.000390 -0.000159 -0.000007 -0.000091 9 H 0.005841 -0.000012 -0.000092 0.005134 10 C -0.043047 -0.045298 0.005466 -0.013387 11 H 0.006654 -0.008002 -0.000159 -0.000012 12 C 0.564624 0.369503 -0.026892 -0.029609 13 C 5.097617 -0.059612 0.362278 0.370662 14 H -0.059612 0.617437 -0.007311 0.005450 15 H 0.362278 -0.007311 0.573336 -0.043180 16 H 0.370662 0.005450 -0.043180 0.564530 Mulliken atomic charges: 1 1 C -0.297456 2 C -0.297496 3 H 0.145326 4 H 0.152237 5 H 0.152234 6 H 0.145301 7 C -0.336931 8 H 0.140244 9 H 0.155822 10 C -0.079728 11 H 0.120485 12 C -0.079665 13 C -0.336957 14 H 0.120495 15 H 0.140272 16 H 0.155817 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000107 2 C 0.000039 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.040864 8 H 0.000000 9 H 0.000000 10 C 0.040757 11 H 0.000000 12 C 0.040830 13 C -0.040868 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.008295 2 C -0.008444 3 H 0.004352 4 H -0.005116 5 H -0.005060 6 H 0.004364 7 C 0.067022 8 H 0.002054 9 H -0.004491 10 C -0.060554 11 H 0.005077 12 C -0.060631 13 C 0.066999 14 H 0.005067 15 H 0.002079 16 H -0.004423 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009059 2 C -0.009140 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.064585 8 H 0.000000 9 H 0.000000 10 C -0.055477 11 H 0.000000 12 C -0.055564 13 C 0.064654 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 615.2216 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3941 Y= 0.0002 Z= 0.0064 Tot= 0.3942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6398 YY= -35.6278 ZZ= -36.6992 XY= -0.0029 XZ= -2.5902 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9842 YY= 2.0278 ZZ= 0.9564 XY= -0.0029 XZ= -2.5902 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6470 YYY= -0.0007 ZZZ= 0.1716 XYY= -1.1194 XXY= -0.0037 XXZ= -1.8808 XZZ= -1.1875 YZZ= 0.0028 YYZ= -1.1648 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2739 YYYY= -313.6039 ZZZZ= -102.5875 XXXY= -0.0132 XXXZ= -16.8158 YYYX= -0.0180 YYYZ= -0.0119 ZZZX= -2.7290 ZZZY= 0.0012 XXYY= -122.3028 XXZZ= -82.8260 YYZZ= -71.9628 XXYZ= -0.0029 YYXZ= -4.1461 ZZXY= 0.0003 N-N= 2.239746164637D+02 E-N=-9.900733372126D+02 KE= 2.321591920100D+02 Exact polarizability: 76.077 -0.009 80.750 -6.789 -0.002 50.531 Approx polarizability: 130.584 -0.018 137.843 -12.379 0.001 74.228 Full mass-weighted force constant matrix: Low frequencies --- -524.7383 -5.9709 -0.0002 0.0004 0.0006 11.5532 Low frequencies --- 19.9058 135.9317 203.9098 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9416695 3.0732689 0.8393114 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 -- -524.7380 135.8758 203.8964 Red. masses -- 8.2407 2.1664 3.9515 Frc consts -- 1.3369 0.0236 0.0968 IR Inten -- 5.8029 0.7226 0.9930 Atom AN X Y Z X Y Z X Y Z 1 6 0.38 -0.10 0.12 -0.09 0.05 0.16 -0.06 0.16 -0.12 2 6 0.38 0.10 0.12 0.09 0.05 -0.16 0.06 0.16 0.12 3 1 -0.09 0.05 -0.06 -0.06 0.29 0.35 -0.04 0.02 -0.21 4 1 -0.13 0.04 -0.02 -0.21 -0.20 0.29 0.08 0.29 -0.18 5 1 -0.13 -0.04 -0.02 0.21 -0.20 -0.29 -0.08 0.29 0.18 6 1 -0.09 -0.05 -0.06 0.06 0.29 -0.35 0.04 0.02 0.21 7 6 -0.36 0.12 -0.11 0.09 -0.06 -0.05 0.22 -0.12 0.11 8 1 -0.24 0.10 -0.06 0.10 -0.06 -0.13 0.31 -0.13 0.15 9 1 0.18 -0.03 0.14 0.10 -0.13 -0.02 0.00 -0.07 0.01 10 6 -0.01 0.07 -0.02 0.02 0.02 -0.04 0.10 -0.05 0.06 11 1 0.09 -0.01 0.09 0.03 0.09 -0.08 0.20 -0.04 0.13 12 6 -0.01 -0.07 -0.02 -0.02 0.02 0.04 -0.10 -0.05 -0.06 13 6 -0.36 -0.12 -0.11 -0.09 -0.06 0.05 -0.22 -0.12 -0.11 14 1 0.09 0.01 0.10 -0.03 0.09 0.08 -0.20 -0.04 -0.13 15 1 -0.24 -0.10 -0.06 -0.10 -0.06 0.13 -0.31 -0.13 -0.15 16 1 0.18 0.03 0.14 -0.10 -0.13 0.02 0.00 -0.07 -0.01 4 5 6 A A A Frequencies -- 284.5123 377.1239 404.6692 Red. masses -- 2.7223 2.5733 2.8940 Frc consts -- 0.1298 0.2156 0.2792 IR Inten -- 0.3311 0.1085 2.3298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 -0.08 0.00 -0.01 0.25 0.10 0.07 2 6 -0.10 0.00 0.07 -0.08 0.00 -0.01 -0.25 0.10 -0.07 3 1 0.01 0.00 0.14 -0.04 -0.01 0.01 0.31 0.04 0.06 4 1 -0.27 0.01 0.05 -0.11 -0.01 -0.01 0.35 0.08 0.09 5 1 -0.27 -0.01 0.05 -0.11 0.01 -0.01 -0.35 0.08 -0.09 6 1 0.01 0.00 0.14 -0.04 0.01 0.01 -0.31 0.04 -0.07 7 6 -0.05 -0.04 -0.16 -0.02 0.22 0.03 0.04 -0.04 0.02 8 1 -0.04 -0.03 -0.28 -0.06 0.20 0.33 -0.12 -0.02 -0.07 9 1 -0.14 -0.14 -0.15 0.01 0.47 -0.06 0.29 -0.09 0.13 10 6 0.16 0.00 0.09 0.10 0.00 -0.05 -0.02 -0.06 -0.05 11 1 0.37 0.03 0.22 0.15 -0.12 0.06 -0.14 -0.02 -0.16 12 6 0.16 0.00 0.09 0.10 0.00 -0.05 0.02 -0.06 0.05 13 6 -0.05 0.04 -0.16 -0.02 -0.22 0.03 -0.04 -0.04 -0.02 14 1 0.37 -0.03 0.22 0.15 0.12 0.06 0.14 -0.02 0.16 15 1 -0.03 0.03 -0.28 -0.06 -0.20 0.33 0.12 -0.02 0.07 16 1 -0.14 0.14 -0.16 0.00 -0.47 -0.06 -0.29 -0.09 -0.13 7 8 9 A A A Frequencies -- 490.5190 591.3041 624.1449 Red. masses -- 2.5094 2.0022 1.0934 Frc consts -- 0.3557 0.4124 0.2510 IR Inten -- 0.6229 0.0135 1.6048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.03 0.00 -0.05 2 6 0.09 -0.03 0.05 0.00 0.00 0.00 0.03 0.00 -0.05 3 1 -0.08 -0.06 -0.07 0.02 0.01 0.02 0.44 0.06 0.24 4 1 -0.03 0.00 -0.06 -0.03 0.00 0.00 -0.47 -0.06 -0.07 5 1 0.03 0.00 0.06 0.03 0.00 0.00 -0.47 0.06 -0.07 6 1 0.08 -0.06 0.07 -0.02 0.01 -0.02 0.44 -0.06 0.24 7 6 0.08 0.02 0.09 0.03 0.07 -0.06 0.00 0.00 0.02 8 1 -0.06 0.03 0.09 -0.13 0.04 0.33 0.02 -0.01 0.06 9 1 0.31 0.09 0.14 0.08 0.48 -0.21 -0.02 0.02 0.00 10 6 -0.14 0.00 -0.14 0.10 -0.11 -0.11 -0.02 0.00 0.01 11 1 -0.40 0.04 -0.34 0.21 -0.02 -0.10 -0.04 0.01 0.00 12 6 0.14 0.00 0.14 -0.10 -0.11 0.11 -0.02 0.00 0.01 13 6 -0.08 0.02 -0.09 -0.03 0.07 0.06 0.00 0.00 0.02 14 1 0.40 0.04 0.34 -0.21 -0.02 0.10 -0.04 -0.01 0.00 15 1 0.06 0.03 -0.09 0.12 0.04 -0.33 0.02 0.01 0.06 16 1 -0.31 0.09 -0.14 -0.08 0.48 0.21 -0.02 -0.03 0.00 10 11 12 A A A Frequencies -- 696.9640 782.5872 815.3285 Red. masses -- 1.2072 1.5037 1.1178 Frc consts -- 0.3455 0.5426 0.4378 IR Inten -- 24.2180 0.5104 0.1704 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.04 -0.01 -0.01 0.02 0.04 0.02 2 6 0.02 0.00 0.02 0.04 -0.01 0.01 0.02 -0.04 0.02 3 1 -0.02 0.01 0.00 -0.10 -0.01 -0.05 0.34 -0.14 0.09 4 1 0.02 0.00 0.01 -0.02 0.01 -0.03 0.33 0.05 0.06 5 1 0.02 0.00 0.01 0.02 0.01 0.03 0.33 -0.05 0.06 6 1 -0.02 -0.01 0.00 0.10 -0.01 0.05 0.34 0.14 0.09 7 6 0.00 -0.04 -0.01 0.01 0.04 0.02 0.00 0.01 -0.02 8 1 0.32 -0.09 0.28 -0.42 0.10 -0.31 -0.27 0.04 -0.06 9 1 -0.19 0.11 -0.14 0.30 -0.13 0.19 -0.31 0.15 -0.19 10 6 -0.07 0.00 -0.04 0.12 -0.03 0.06 -0.02 -0.03 0.01 11 1 0.37 -0.05 0.29 -0.12 0.02 -0.14 -0.03 -0.02 0.01 12 6 -0.07 0.00 -0.04 -0.12 -0.03 -0.06 -0.02 0.03 0.01 13 6 0.00 0.04 -0.01 -0.01 0.04 -0.02 0.00 -0.01 -0.02 14 1 0.37 0.05 0.29 0.12 0.02 0.14 -0.03 0.02 0.01 15 1 0.32 0.09 0.28 0.42 0.10 0.31 -0.27 -0.04 -0.06 16 1 -0.19 -0.11 -0.14 -0.30 -0.13 -0.19 -0.31 -0.15 -0.19 13 14 15 A A A Frequencies -- 855.3534 910.4146 951.7018 Red. masses -- 1.0297 1.1533 1.3769 Frc consts -- 0.4439 0.5632 0.7348 IR Inten -- 0.2470 13.7788 17.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.07 -0.01 0.02 0.02 -0.01 0.01 2 6 0.01 -0.01 -0.03 -0.07 -0.01 -0.02 0.02 0.01 0.01 3 1 -0.12 0.43 0.18 -0.34 0.11 -0.14 -0.14 0.04 -0.05 4 1 0.08 -0.43 0.25 -0.36 0.12 -0.11 -0.09 0.04 -0.03 5 1 0.08 0.43 0.25 0.36 0.12 0.11 -0.09 -0.04 -0.03 6 1 -0.12 -0.43 0.18 0.34 0.11 0.14 -0.14 -0.04 -0.05 7 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 -0.09 -0.03 8 1 -0.08 0.01 -0.03 0.27 -0.04 0.16 -0.08 -0.13 0.42 9 1 -0.07 0.03 -0.04 0.26 -0.05 0.12 -0.04 0.28 -0.18 10 6 0.00 -0.01 0.00 0.02 0.00 0.01 0.06 -0.06 0.03 11 1 0.00 -0.01 0.00 -0.03 0.03 -0.05 -0.23 0.10 -0.27 12 6 0.00 0.01 0.00 -0.02 0.00 -0.01 0.06 0.06 0.03 13 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 0.09 -0.03 14 1 0.00 0.01 0.00 0.03 0.03 0.05 -0.23 -0.10 -0.27 15 1 -0.08 -0.01 -0.03 -0.27 -0.04 -0.16 -0.08 0.13 0.42 16 1 -0.07 -0.03 -0.04 -0.26 -0.05 -0.12 -0.04 -0.28 -0.18 16 17 18 A A A Frequencies -- 971.5661 984.6757 992.5917 Red. masses -- 1.2869 1.3180 1.1324 Frc consts -- 0.7157 0.7529 0.6573 IR Inten -- 0.1610 2.8488 1.9761 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.05 -0.02 0.04 -0.05 0.00 0.04 2 6 0.00 0.00 0.01 -0.05 -0.02 -0.04 0.05 0.00 -0.04 3 1 0.05 -0.01 0.03 -0.39 0.07 -0.17 -0.30 -0.05 -0.16 4 1 0.10 -0.04 0.04 -0.06 0.07 -0.03 0.53 0.00 0.11 5 1 0.11 0.04 0.05 0.06 0.07 0.03 -0.53 0.00 -0.11 6 1 0.05 0.01 0.03 0.39 0.07 0.17 0.30 -0.06 0.16 7 6 -0.01 0.07 -0.05 0.06 -0.01 0.04 -0.03 0.01 -0.02 8 1 0.54 0.03 0.01 -0.32 0.04 -0.19 0.14 -0.01 0.05 9 1 -0.20 -0.06 -0.07 -0.22 0.02 -0.07 0.18 -0.05 0.08 10 6 0.00 0.05 0.06 -0.04 0.01 -0.05 0.00 0.00 -0.01 11 1 -0.30 0.07 -0.16 0.25 -0.04 0.18 0.12 0.00 0.06 12 6 0.00 -0.05 0.06 0.04 0.01 0.05 0.00 0.00 0.01 13 6 -0.01 -0.07 -0.05 -0.06 0.00 -0.04 0.04 0.01 0.02 14 1 -0.30 -0.07 -0.16 -0.25 -0.04 -0.18 -0.12 0.01 -0.07 15 1 0.55 -0.03 0.01 0.32 0.04 0.19 -0.14 -0.01 -0.05 16 1 -0.20 0.06 -0.07 0.22 0.02 0.07 -0.19 -0.05 -0.08 19 20 21 A A A Frequencies -- 1011.0480 1016.9388 1110.3070 Red. masses -- 1.1860 1.1253 1.6489 Frc consts -- 0.7143 0.6857 1.1977 IR Inten -- 27.9257 5.3575 1.4886 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.02 -0.02 0.00 -0.03 0.01 0.01 0.00 2 6 0.05 0.00 0.02 0.02 0.00 0.03 0.01 -0.01 0.00 3 1 -0.27 0.09 -0.11 0.22 -0.03 0.10 -0.08 0.04 -0.03 4 1 -0.30 0.13 -0.10 -0.13 -0.02 -0.03 -0.05 0.04 -0.02 5 1 -0.30 -0.13 -0.09 0.14 -0.02 0.03 -0.05 -0.04 -0.02 6 1 -0.28 -0.09 -0.11 -0.22 -0.02 -0.09 -0.08 -0.04 -0.03 7 6 0.06 0.02 0.03 -0.02 0.02 0.00 0.07 0.03 -0.05 8 1 -0.09 0.06 -0.19 -0.01 0.03 -0.08 -0.15 0.05 -0.02 9 1 -0.45 -0.02 -0.13 0.34 -0.11 0.18 0.18 0.25 -0.10 10 6 -0.01 0.01 -0.01 -0.04 -0.01 -0.04 -0.08 0.10 0.06 11 1 -0.08 -0.07 0.00 0.39 -0.08 0.31 0.16 0.54 -0.04 12 6 -0.01 -0.01 -0.01 0.04 -0.01 0.04 -0.08 -0.10 0.07 13 6 0.06 -0.02 0.03 0.02 0.02 0.00 0.07 -0.03 -0.05 14 1 -0.09 0.07 -0.01 -0.39 -0.08 -0.31 0.16 -0.55 -0.04 15 1 -0.09 -0.06 -0.19 0.01 0.03 0.08 -0.16 -0.05 -0.01 16 1 -0.45 0.01 -0.14 -0.33 -0.11 -0.18 0.18 -0.25 -0.10 22 23 24 A A A Frequencies -- 1114.6514 1255.5010 1260.6359 Red. masses -- 1.5293 1.4108 1.7926 Frc consts -- 1.1195 1.3102 1.6785 IR Inten -- 0.4982 0.0408 0.1195 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.00 0.13 0.02 0.16 0.00 2 6 0.00 0.00 0.00 0.04 0.00 -0.13 0.02 -0.16 0.00 3 1 0.01 -0.01 0.00 0.14 -0.45 -0.08 -0.07 0.36 0.06 4 1 0.01 0.00 0.00 -0.09 0.45 -0.15 0.00 0.37 -0.10 5 1 -0.01 0.00 0.00 0.09 0.44 0.15 0.00 -0.37 -0.10 6 1 -0.01 -0.01 0.00 -0.14 -0.45 0.08 -0.07 -0.36 0.06 7 6 -0.03 -0.12 0.00 0.02 0.00 -0.02 0.00 0.02 -0.05 8 1 -0.39 -0.13 0.31 -0.01 0.00 -0.01 0.07 0.02 -0.02 9 1 0.22 0.21 -0.03 0.04 0.07 -0.04 0.27 0.08 0.01 10 6 -0.02 0.08 0.05 -0.01 0.00 0.02 -0.04 -0.04 0.04 11 1 0.13 0.33 -0.02 -0.06 -0.09 0.05 -0.09 -0.26 0.15 12 6 0.01 0.08 -0.04 0.01 0.00 -0.02 -0.04 0.04 0.04 13 6 0.03 -0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 -0.05 14 1 -0.12 0.31 0.01 0.06 -0.09 -0.05 -0.09 0.26 0.15 15 1 0.38 -0.13 -0.31 0.01 0.00 0.01 0.07 -0.02 -0.02 16 1 -0.22 0.21 0.03 -0.04 0.07 0.04 0.27 -0.08 0.01 25 26 27 A A A Frequencies -- 1281.4252 1327.0005 1455.0104 Red. masses -- 1.4706 1.5033 1.2176 Frc consts -- 1.4227 1.5597 1.5188 IR Inten -- 0.2765 1.5200 0.8180 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.01 0.09 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 3 1 -0.08 0.12 0.00 0.05 0.20 0.09 0.01 0.00 0.00 4 1 0.02 -0.09 0.03 0.08 0.21 -0.05 0.01 0.00 0.00 5 1 -0.02 -0.09 -0.03 0.08 -0.21 -0.05 -0.01 0.00 0.00 6 1 0.08 0.12 0.00 0.05 -0.20 0.09 -0.01 0.00 0.00 7 6 0.06 0.00 -0.09 -0.06 0.00 0.06 0.01 0.00 -0.02 8 1 -0.05 0.01 -0.04 0.03 -0.02 0.08 -0.20 -0.05 0.40 9 1 0.25 0.27 -0.14 -0.19 -0.23 0.12 -0.10 -0.36 0.10 10 6 -0.05 0.02 0.08 0.05 0.01 -0.06 0.05 0.06 -0.06 11 1 -0.23 -0.42 0.24 0.21 0.41 -0.22 -0.11 -0.34 0.09 12 6 0.05 0.02 -0.08 0.05 -0.01 -0.06 -0.05 0.06 0.06 13 6 -0.06 0.00 0.09 -0.06 0.00 0.06 -0.01 0.00 0.02 14 1 0.23 -0.42 -0.24 0.21 -0.41 -0.22 0.11 -0.34 -0.09 15 1 0.05 0.01 0.04 0.03 0.02 0.08 0.20 -0.05 -0.40 16 1 -0.25 0.27 0.14 -0.19 0.23 0.12 0.10 -0.36 -0.10 28 29 30 A A A Frequencies -- 1492.5008 1514.2564 1568.0270 Red. masses -- 1.1082 1.6337 1.4342 Frc consts -- 1.4545 2.2070 2.0776 IR Inten -- 1.1767 6.8555 2.5661 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 -0.02 -0.01 0.00 0.02 0.10 0.01 2 6 -0.01 0.07 0.00 -0.02 0.01 0.00 0.02 -0.10 0.01 3 1 -0.02 -0.38 -0.31 0.03 0.11 0.10 -0.03 -0.27 -0.27 4 1 -0.19 -0.40 0.24 0.09 0.11 -0.06 -0.18 -0.27 0.20 5 1 0.19 -0.40 -0.24 0.09 -0.11 -0.06 -0.18 0.27 0.20 6 1 0.02 -0.38 0.31 0.03 -0.11 0.10 -0.03 0.27 -0.27 7 6 0.00 0.00 0.00 0.03 -0.01 -0.04 0.03 0.05 -0.04 8 1 0.00 0.00 0.00 -0.27 -0.05 0.41 -0.10 0.02 0.26 9 1 0.01 0.00 0.00 -0.08 -0.30 0.05 -0.03 -0.32 0.09 10 6 0.00 0.00 0.00 0.02 0.16 -0.01 -0.02 -0.05 0.02 11 1 0.00 -0.01 0.00 -0.15 -0.22 0.13 0.04 0.06 -0.01 12 6 0.00 0.00 0.00 0.02 -0.16 -0.01 -0.02 0.05 0.02 13 6 0.00 0.00 0.00 0.03 0.01 -0.04 0.03 -0.05 -0.04 14 1 0.00 -0.01 0.00 -0.15 0.22 0.13 0.04 -0.06 -0.01 15 1 0.00 0.00 0.00 -0.27 0.05 0.41 -0.10 -0.02 0.26 16 1 -0.01 0.00 0.00 -0.08 0.30 0.05 -0.03 0.32 0.09 31 32 33 A A A Frequencies -- 1613.5041 1617.3659 3152.5042 Red. masses -- 2.4761 2.3656 1.0816 Frc consts -- 3.7980 3.6460 6.3332 IR Inten -- 1.3567 0.6241 4.0197 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.04 -0.21 -0.23 -0.01 0.00 -0.01 -0.02 -0.02 0.03 4 1 -0.11 -0.22 0.21 -0.01 0.00 0.00 0.00 -0.01 -0.02 5 1 -0.12 0.22 0.21 0.01 0.00 0.00 0.00 -0.01 0.02 6 1 0.04 0.21 -0.23 0.02 0.00 0.00 0.02 -0.02 -0.03 7 6 -0.06 -0.09 0.06 0.10 0.10 -0.10 0.00 -0.01 0.00 8 1 0.08 -0.07 -0.22 -0.16 0.08 0.33 0.01 0.20 0.02 9 1 0.06 0.37 -0.07 -0.05 -0.38 0.03 0.02 -0.03 -0.06 10 6 0.06 0.16 -0.04 -0.11 -0.10 0.10 -0.03 0.03 0.04 11 1 -0.10 -0.15 0.05 0.09 0.37 -0.04 0.34 -0.31 -0.49 12 6 0.06 -0.16 -0.04 0.11 -0.10 -0.11 0.03 0.03 -0.04 13 6 -0.06 0.08 0.06 -0.10 0.10 0.10 0.00 -0.01 0.00 14 1 -0.10 0.14 0.05 -0.09 0.37 0.04 -0.34 -0.31 0.49 15 1 0.07 0.06 -0.21 0.16 0.08 -0.33 -0.01 0.19 -0.02 16 1 0.06 -0.36 -0.07 0.06 -0.39 -0.03 -0.02 -0.03 0.06 34 35 36 A A A Frequencies -- 3162.0592 3162.8922 3170.1949 Red. masses -- 1.0535 1.0647 1.0617 Frc consts -- 6.2059 6.2752 6.2865 IR Inten -- 2.9429 23.3218 26.9560 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 2 6 -0.02 0.04 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 3 1 -0.24 -0.27 0.41 0.03 0.03 -0.05 0.08 0.09 -0.14 4 1 0.05 -0.19 -0.34 -0.01 0.02 0.04 -0.02 0.07 0.13 5 1 -0.05 -0.18 0.33 -0.01 -0.03 0.06 0.02 0.07 -0.12 6 1 0.24 -0.26 -0.40 0.04 -0.05 -0.07 -0.08 0.09 0.14 7 6 -0.01 -0.01 0.01 0.01 0.03 -0.02 -0.02 -0.03 0.03 8 1 0.01 0.16 0.02 -0.02 -0.48 -0.06 0.02 0.50 0.06 9 1 0.05 -0.06 -0.14 -0.10 0.12 0.29 0.12 -0.15 -0.35 10 6 0.00 0.00 -0.01 0.02 -0.02 -0.02 0.01 0.00 -0.01 11 1 -0.05 0.04 0.07 -0.19 0.18 0.28 -0.09 0.08 0.12 12 6 -0.01 0.00 0.01 0.02 0.02 -0.02 -0.01 0.00 0.01 13 6 0.01 -0.01 -0.01 0.01 -0.03 -0.02 0.02 -0.03 -0.03 14 1 0.06 0.05 -0.08 -0.19 -0.18 0.28 0.08 0.07 -0.12 15 1 -0.01 0.14 -0.02 -0.02 0.48 -0.06 -0.03 0.51 -0.06 16 1 -0.04 -0.05 0.12 -0.10 -0.12 0.29 -0.12 -0.15 0.35 37 38 39 A A A Frequencies -- 3174.2851 3177.2135 3238.8940 Red. masses -- 1.0668 1.0828 1.1144 Frc consts -- 6.3330 6.4399 6.8877 IR Inten -- 10.8175 7.2913 1.0985 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 0.00 0.01 0.00 0.02 -0.01 -0.06 2 6 0.02 -0.05 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.06 3 1 -0.24 -0.26 0.40 -0.07 -0.07 0.11 -0.17 -0.19 0.27 4 1 0.05 -0.20 -0.35 0.01 -0.06 -0.10 -0.06 0.27 0.46 5 1 0.05 0.20 -0.36 0.01 0.06 -0.10 0.06 0.27 -0.46 6 1 -0.24 0.26 0.40 -0.07 0.07 0.11 0.17 -0.19 -0.27 7 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.02 0.02 8 1 0.00 -0.01 0.00 -0.01 -0.28 -0.03 -0.01 -0.16 -0.02 9 1 0.02 -0.02 -0.04 -0.09 0.11 0.26 0.06 -0.07 -0.18 10 6 0.01 -0.01 -0.01 -0.03 0.02 0.03 0.00 0.00 0.00 11 1 -0.10 0.09 0.15 0.27 -0.26 -0.39 0.01 -0.01 -0.02 12 6 0.01 0.01 -0.01 -0.03 -0.02 0.03 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.02 -0.02 14 1 -0.10 -0.09 0.14 0.27 0.26 -0.39 -0.01 -0.01 0.02 15 1 0.00 0.01 0.00 -0.02 0.28 -0.03 0.01 -0.16 0.02 16 1 0.02 0.02 -0.04 -0.09 -0.11 0.26 -0.06 -0.07 0.17 40 41 42 A A A Frequencies -- 3244.4369 3246.9235 3263.2577 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9114 6.9198 7.0068 IR Inten -- 8.2002 15.9154 22.2505 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 0.01 0.07 2 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.07 3 1 0.01 0.01 -0.02 0.07 0.08 -0.12 0.19 0.22 -0.31 4 1 0.01 -0.04 -0.06 0.02 -0.10 -0.17 0.06 -0.28 -0.47 5 1 0.01 0.04 -0.07 -0.02 -0.10 0.17 0.06 0.28 -0.48 6 1 0.02 -0.02 -0.03 -0.07 0.08 0.12 0.19 -0.22 -0.31 7 6 0.01 -0.05 -0.04 -0.01 0.05 0.04 0.00 0.01 0.01 8 1 0.03 0.43 0.04 -0.02 -0.37 -0.03 0.00 -0.04 0.00 9 1 -0.17 0.19 0.49 0.16 -0.18 -0.46 0.02 -0.02 -0.06 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.04 0.04 0.06 0.03 -0.03 -0.05 0.00 0.00 -0.01 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.05 -0.04 0.01 0.05 -0.04 0.00 -0.01 0.01 14 1 -0.04 -0.04 0.06 -0.03 -0.03 0.05 0.00 0.00 -0.01 15 1 0.03 -0.42 0.04 0.02 -0.39 0.04 0.00 0.05 0.00 16 1 -0.17 -0.18 0.47 -0.17 -0.19 0.48 0.02 0.02 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 415.79380 521.97827 800.27791 X 0.99977 -0.00013 -0.02153 Y 0.00012 1.00000 -0.00001 Z 0.02153 0.00001 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20831 0.16593 0.10823 Rotational constants (GHZ): 4.34047 3.45750 2.25514 1 imaginary frequencies ignored. Zero-point vibrational energy 369072.3 (Joules/Mol) 88.21039 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.49 293.36 409.35 542.60 582.23 (Kelvin) 705.75 850.75 898.00 1002.77 1125.97 1173.07 1230.66 1309.88 1369.29 1397.87 1416.73 1428.12 1454.67 1463.15 1597.48 1603.73 1806.38 1813.77 1843.68 1909.26 2093.43 2147.37 2178.67 2256.04 2321.47 2327.03 4535.74 4549.49 4550.69 4561.20 4567.08 4571.30 4660.04 4668.02 4671.59 4695.09 Zero-point correction= 0.140572 (Hartree/Particle) Thermal correction to Energy= 0.146989 Thermal correction to Enthalpy= 0.147933 Thermal correction to Gibbs Free Energy= 0.111006 Sum of electronic and zero-point Energies= -234.403324 Sum of electronic and thermal Energies= -234.396908 Sum of electronic and thermal Enthalpies= -234.395963 Sum of electronic and thermal Free Energies= -234.432890 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.237 24.801 77.719 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.459 18.839 11.935 Vibration 1 0.614 1.918 2.861 Vibration 2 0.640 1.834 2.098 Vibration 3 0.683 1.702 1.506 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.872530D-51 -51.059220 -117.568198 Total V=0 0.397528D+14 13.599368 31.313701 Vib (Bot) 0.200102D-63 -63.698749 -146.671790 Vib (Bot) 1 0.149812D+01 0.175548 0.404213 Vib (Bot) 2 0.976456D+00 -0.010347 -0.023826 Vib (Bot) 3 0.674140D+00 -0.171250 -0.394317 Vib (Bot) 4 0.480395D+00 -0.318402 -0.733147 Vib (Bot) 5 0.438939D+00 -0.357596 -0.823395 Vib (Bot) 6 0.337868D+00 -0.471252 -1.085099 Vib (Bot) 7 0.254782D+00 -0.593831 -1.367347 Vib (V=0) 0.911671D+01 0.959838 2.210109 Vib (V=0) 1 0.207936D+01 0.317929 0.732059 Vib (V=0) 2 0.159703D+01 0.203312 0.468143 Vib (V=0) 3 0.133932D+01 0.126886 0.292165 Vib (V=0) 4 0.119338D+01 0.076780 0.176792 Vib (V=0) 5 0.116533D+01 0.066450 0.153007 Vib (V=0) 6 0.110345D+01 0.042754 0.098444 Vib (V=0) 7 0.106117D+01 0.025786 0.059374 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149187D+06 5.173732 11.912958 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036607 -0.000055938 -0.000017483 2 6 0.000011224 0.000020019 0.000010316 3 1 0.000002961 0.000012573 -0.000008255 4 1 -0.000007990 0.000011396 0.000009230 5 1 0.000002338 -0.000005446 0.000013826 6 1 -0.000008817 -0.000012213 -0.000017534 7 6 0.000054544 0.000012992 0.000043213 8 1 -0.000014464 0.000017016 0.000001999 9 1 0.000005183 -0.000015865 -0.000023073 10 6 -0.000013805 0.000042064 -0.000029102 11 1 -0.000022505 0.000004346 0.000012734 12 6 0.000043813 -0.000034366 -0.000002237 13 6 -0.000043925 0.000038359 -0.000004886 14 1 -0.000005153 -0.000014686 0.000021054 15 1 0.000032824 -0.000012192 0.000009110 16 1 0.000000379 -0.000008060 -0.000018911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055938 RMS 0.000023026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051011 RMS 0.000014758 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 --- -0.02319 0.00301 0.01583 0.01629 0.01843 Eigenvalues --- 0.01878 0.01905 0.01984 0.02100 0.02157 Eigenvalues --- 0.02204 0.02453 0.02570 0.03213 0.08541 Eigenvalues --- 0.08629 0.10380 0.10630 0.10934 0.11085 Eigenvalues --- 0.11381 0.11733 0.13597 0.14579 0.15492 Eigenvalues --- 0.17024 0.19322 0.22499 0.34557 0.34910 Eigenvalues --- 0.35302 0.35475 0.35842 0.35889 0.36585 Eigenvalues --- 0.36805 0.37005 0.39716 0.41706 0.49088 Eigenvalues --- 0.51980 0.523851000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.10160 -0.00568 -0.00571 0.43293 0.27601 R6 R7 R8 R9 R10 1 0.08388 -0.00570 -0.00566 0.43254 0.27518 R11 R12 R13 R14 R15 1 0.08433 0.14850 0.13890 0.13888 0.14834 R16 R17 R18 R19 R20 1 -0.01148 -0.00684 -0.07546 0.00056 0.07961 R21 R22 R23 R24 A1 1 -0.07541 0.00056 -0.01142 -0.00682 0.05212 A2 A3 A4 A5 A6 1 0.04615 0.01667 0.04606 0.05203 0.01659 A7 A8 A9 A10 A11 1 0.01998 0.04096 0.03923 -0.00344 0.02931 A12 A13 A14 A15 A16 1 -0.02431 0.02932 -0.02434 -0.00344 0.04084 A17 A18 D1 D2 D3 1 0.03916 0.01985 -0.29522 -0.00017 -0.00009 D4 D5 D6 D7 D8 1 0.29496 -0.08258 -0.07849 0.17661 0.18070 D9 D10 D11 D12 D13 1 0.00016 -0.00655 0.00689 0.00018 0.07852 D14 D15 D16 1 -0.18069 0.08259 -0.17661 Angle between quadratic step and forces= 58.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043512 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61899 0.00002 0.00000 0.00012 0.00012 2.61911 R2 2.05282 -0.00002 0.00000 -0.00004 -0.00004 2.05278 R3 2.04887 -0.00002 0.00000 -0.00005 -0.00005 2.04882 R4 4.29367 0.00001 0.00000 0.00036 0.00036 4.29403 R5 5.20336 -0.00002 0.00000 -0.00033 -0.00033 5.20303 R6 4.58168 0.00001 0.00000 0.00064 0.00064 4.58232 R7 2.04886 -0.00001 0.00000 -0.00004 -0.00004 2.04882 R8 2.05281 -0.00001 0.00000 -0.00003 -0.00003 2.05278 R9 4.29473 0.00001 0.00000 -0.00066 -0.00066 4.29408 R10 5.20248 0.00003 0.00000 0.00059 0.00059 5.20307 R11 4.58325 -0.00001 0.00000 -0.00092 -0.00092 4.58233 R12 4.78386 0.00002 0.00000 0.00080 0.00080 4.78466 R13 4.79940 0.00001 0.00000 0.00025 0.00025 4.79965 R14 4.80000 -0.00001 0.00000 -0.00033 -0.00033 4.79967 R15 4.78474 0.00000 0.00000 -0.00002 -0.00002 4.78472 R16 2.05477 0.00000 0.00000 -0.00006 -0.00006 2.05471 R17 2.04859 -0.00003 0.00000 -0.00007 -0.00007 2.04852 R18 2.61360 -0.00001 0.00000 -0.00001 -0.00001 2.61359 R19 2.05815 -0.00002 0.00000 -0.00006 -0.00006 2.05809 R20 2.65937 -0.00005 0.00000 -0.00017 -0.00017 2.65920 R21 2.61346 0.00001 0.00000 0.00012 0.00012 2.61358 R22 2.05816 -0.00002 0.00000 -0.00007 -0.00007 2.05809 R23 2.05476 -0.00003 0.00000 -0.00004 -0.00004 2.05471 R24 2.04856 -0.00001 0.00000 -0.00004 -0.00004 2.04852 A1 2.09422 0.00000 0.00000 -0.00007 -0.00007 2.09416 A2 2.09531 0.00000 0.00000 0.00000 0.00000 2.09531 A3 2.00987 0.00000 0.00000 0.00008 0.00008 2.00995 A4 2.09538 0.00000 0.00000 -0.00007 -0.00007 2.09531 A5 2.09429 -0.00001 0.00000 -0.00014 -0.00014 2.09416 A6 2.01003 0.00000 0.00000 -0.00008 -0.00008 2.00995 A7 1.99819 -0.00001 0.00000 -0.00003 -0.00003 1.99816 A8 2.09477 0.00000 0.00000 0.00008 0.00008 2.09485 A9 2.10582 0.00001 0.00000 0.00010 0.00010 2.10592 A10 2.07122 -0.00001 0.00000 -0.00007 -0.00007 2.07115 A11 2.12983 0.00001 0.00000 0.00003 0.00003 2.12986 A12 2.05785 0.00000 0.00000 0.00008 0.00008 2.05793 A13 2.12991 0.00000 0.00000 -0.00005 -0.00005 2.12987 A14 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A15 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A16 2.09503 -0.00001 0.00000 -0.00018 -0.00018 2.09485 A17 2.10608 -0.00001 0.00000 -0.00015 -0.00015 2.10592 A18 1.99814 0.00001 0.00000 0.00002 0.00002 1.99816 D1 -2.69278 -0.00001 0.00000 -0.00001 -0.00001 -2.69280 D2 0.00078 -0.00002 0.00000 -0.00076 -0.00076 0.00002 D3 -0.00003 0.00001 0.00000 0.00004 0.00004 0.00001 D4 2.69352 0.00000 0.00000 -0.00070 -0.00070 2.69282 D5 0.11454 0.00000 0.00000 -0.00029 -0.00029 0.11425 D6 3.01611 0.00001 0.00000 -0.00007 -0.00007 3.01604 D7 2.80275 0.00000 0.00000 0.00010 0.00010 2.80284 D8 -0.57886 0.00001 0.00000 0.00032 0.00032 -0.57855 D9 0.00090 -0.00002 0.00000 -0.00089 -0.00089 0.00001 D10 -2.90276 -0.00001 0.00000 -0.00077 -0.00077 -2.90352 D11 2.90423 -0.00001 0.00000 -0.00069 -0.00069 2.90354 D12 0.00057 -0.00001 0.00000 -0.00057 -0.00057 0.00000 D13 -3.01550 -0.00001 0.00000 -0.00054 -0.00054 -3.01604 D14 0.57828 0.00000 0.00000 0.00025 0.00025 0.57854 D15 -0.11358 -0.00001 0.00000 -0.00065 -0.00065 -0.11424 D16 -2.80298 0.00000 0.00000 0.00013 0.00013 -2.80285 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001024 0.001800 YES RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-8.125418D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3859 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0863 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0842 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2721 -DE/DX = 0.0 ! ! R5 R(1,8) 2.7535 -DE/DX = 0.0 ! ! R6 R(1,9) 2.4245 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0842 -DE/DX = 0.0 ! ! R8 R(2,6) 1.0863 -DE/DX = 0.0 ! ! R9 R(2,13) 2.2727 -DE/DX = 0.0 ! ! R10 R(2,15) 2.753 -DE/DX = 0.0 ! ! R11 R(2,16) 2.4254 -DE/DX = 0.0 ! ! R12 R(3,7) 2.5315 -DE/DX = 0.0 ! ! R13 R(4,7) 2.5397 -DE/DX = 0.0 ! ! R14 R(5,13) 2.5401 -DE/DX = 0.0 ! ! R15 R(6,13) 2.532 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0873 -DE/DX = 0.0 ! ! R17 R(7,9) 1.0841 -DE/DX = 0.0 ! ! R18 R(7,10) 1.3831 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0891 -DE/DX = 0.0 ! ! R20 R(10,12) 1.4073 -DE/DX = -0.0001 ! ! R21 R(12,13) 1.383 -DE/DX = 0.0 ! ! R22 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0873 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0841 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9902 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0525 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.1569 -DE/DX = 0.0 ! ! A4 A(1,2,5) 120.0566 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.9942 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.1662 -DE/DX = 0.0 ! ! A7 A(8,7,9) 114.4878 -DE/DX = 0.0 ! ! A8 A(8,7,10) 120.0213 -DE/DX = 0.0 ! ! A9 A(9,7,10) 120.6545 -DE/DX = 0.0 ! ! A10 A(7,10,11) 118.6719 -DE/DX = 0.0 ! ! A11 A(7,10,12) 122.0305 -DE/DX = 0.0 ! ! A12 A(11,10,12) 117.9061 -DE/DX = 0.0 ! ! A13 A(10,12,13) 122.035 -DE/DX = 0.0 ! ! A14 A(10,12,14) 117.9095 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.6679 -DE/DX = 0.0 ! ! A16 A(12,13,15) 120.0365 -DE/DX = 0.0 ! ! A17 A(12,13,16) 120.6692 -DE/DX = 0.0 ! ! A18 A(15,13,16) 114.485 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -154.285 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0445 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.0019 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 154.3276 -DE/DX = 0.0 ! ! D5 D(8,7,10,11) 6.5624 -DE/DX = 0.0 ! ! D6 D(8,7,10,12) 172.8104 -DE/DX = 0.0 ! ! D7 D(9,7,10,11) 160.5855 -DE/DX = 0.0 ! ! D8 D(9,7,10,12) -33.1665 -DE/DX = 0.0 ! ! D9 D(7,10,12,13) 0.0514 -DE/DX = 0.0 ! ! D10 D(7,10,12,14) -166.3156 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) 166.4 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 0.0329 -DE/DX = 0.0 ! ! D13 D(10,12,13,15) -172.7755 -DE/DX = 0.0 ! ! D14 D(10,12,13,16) 33.1333 -DE/DX = 0.0 ! ! D15 D(14,12,13,15) -6.5078 -DE/DX = 0.0 ! ! D16 D(14,12,13,16) -160.599 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H10|PCUSER|25-Oct-2012|0||#N GEOM= ALLCHECK GUESS=READ SCRF=CHECK GENCHK RB3LYP/6-31G(D) FREQ||Title Card Required||0,1|C,-1.4818077859,-0.8738436813,-0.2417832553|C,-1.647678 6673,0.5020348388,-0.2280860651|H,-1.9150295397,-1.4808835865,0.548075 6149|H,-1.3110948027,-1.390855302,-1.1793758499|H,-1.606916215,1.06316 61282,-1.1548978687|H,-2.2102466751,0.9732535554,0.5728615487|C,0.6134 307221,-1.3784596731,0.4778175687|H,0.6906632303,-2.4562579989,0.35662 32182|H,0.2474133612,-1.0603894519,1.4473865283|C,1.3986160683,-0.5377 595664,-0.2900029939|H,2.006630389,-0.9704619575,-1.083275388|C,1.2303 61297,0.8593624007,-0.2767621269|C,0.2705468861,1.4752777033,0.5055729 563|H,1.716015087,1.4387817932,-1.060737531|H,0.0888029242,2.542536250 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A. LINCOLN Job cpu time: 0 days 0 hours 9 minutes 12.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Thu Oct 25 19:08:55 2012.