Entering Link 1 = C:\G03W\l1.exe PID= 4288. 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 28-Oct-2012 ****************************************** %mem=500MB %chk=C:\Users\user\Desktop\Anti 2\hexadiene 8 hf opt freq.chk Default route: MaxDisk=2000MB -------------------------------------------- # opt=calcfc freq hf/3-21g geom=connectivity -------------------------------------------- 1/10=4,18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 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; 1/10=4,18=20/3(1); 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.74852 -0.351 -0.53104 C 0.53821 0.86891 -1.44711 C -0.09083 0.72129 -2.63837 C -0.45741 -0.49599 0.4157 C -0.24709 -1.71589 1.33178 C 0.38194 -1.56828 2.52303 H 0.84117 -1.23387 -1.12841 H 1.63989 -0.21498 0.04503 H 0.88873 1.83305 -1.14305 H -0.23696 1.56889 -3.27487 H -0.44135 -0.24285 -2.94244 H -1.34878 -0.63201 -0.16037 H -0.55005 0.38688 1.01307 H -0.59762 -2.68004 1.02771 H 0.73246 -0.60413 2.8271 H 0.52807 -2.41588 3.15953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.54 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.07 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3552 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.07 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.07 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.54 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.07 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.07 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3552 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.07 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.07 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(4,1,7) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(4,1,8) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 109.4712 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.0 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 120.0 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 120.0 calculate D2E/DX2 analytically ! ! A10 A(2,3,10) 120.0 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 120.0 calculate D2E/DX2 analytically ! ! A12 A(10,3,11) 120.0 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 109.4712 calculate D2E/DX2 analytically ! ! A14 A(1,4,12) 109.4712 calculate D2E/DX2 analytically ! ! A15 A(1,4,13) 109.4712 calculate D2E/DX2 analytically ! ! A16 A(5,4,12) 109.4712 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 109.4712 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 109.4712 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.0 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 120.0 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 120.0 calculate D2E/DX2 analytically ! ! A22 A(5,6,15) 120.0 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 120.0 calculate D2E/DX2 analytically ! ! A24 A(15,6,16) 120.0 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -90.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 90.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 30.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) -150.0 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 150.0 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) -30.0 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,5) -180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,12) 60.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,13) -60.0 calculate D2E/DX2 analytically ! ! D10 D(7,1,4,5) 60.0 calculate D2E/DX2 analytically ! ! D11 D(7,1,4,12) -60.0 calculate D2E/DX2 analytically ! ! D12 D(7,1,4,13) -180.0 calculate D2E/DX2 analytically ! ! D13 D(8,1,4,5) -60.0 calculate D2E/DX2 analytically ! ! D14 D(8,1,4,12) 180.0 calculate D2E/DX2 analytically ! ! D15 D(8,1,4,13) 60.0 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,10) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,11) 0.0 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,11) 180.0 calculate D2E/DX2 analytically ! ! D20 D(1,4,5,6) 90.0 calculate D2E/DX2 analytically ! ! D21 D(1,4,5,14) -90.0 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,6) -150.0 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,14) 30.0 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,6) -30.0 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,14) 150.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,15) 0.0001 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,16) -180.0 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,15) -179.9999 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748521 -0.350998 -0.531037 2 6 0 0.538205 0.868907 -1.447115 3 6 0 -0.090827 0.721292 -2.638372 4 6 0 -0.457409 -0.495990 0.415699 5 6 0 -0.247092 -1.715895 1.331777 6 6 0 0.381940 -1.568280 2.523035 7 1 0 0.841166 -1.233870 -1.128409 8 1 0 1.639893 -0.214981 0.045033 9 1 0 0.888729 1.833054 -1.143051 10 1 0 -0.236956 1.568889 -3.274868 11 1 0 -0.441351 -0.242854 -2.942436 12 1 0 -1.348780 -0.632007 -0.160371 13 1 0 -0.550053 0.386883 1.013071 14 1 0 -0.597617 -2.680041 1.027713 15 1 0 0.732463 -0.604133 2.827099 16 1 0 0.528069 -2.415876 3.159530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.509019 1.355200 0.000000 4 C 1.540000 2.514809 3.308098 0.000000 5 C 2.514809 3.875582 4.661157 1.540000 0.000000 6 C 3.308098 4.661157 5.666196 2.509019 1.355200 7 H 1.070000 2.148263 2.640315 2.148263 2.732978 8 H 1.070000 2.148263 3.327561 2.148263 2.732978 9 H 2.272510 1.070000 2.105120 3.109057 4.473243 10 H 3.490808 2.105120 1.070000 4.234691 5.657834 11 H 2.691159 2.105120 1.070000 3.367701 4.525095 12 H 2.148263 2.732978 3.091012 1.070000 2.148263 13 H 2.148263 2.732978 3.695370 1.070000 2.148263 14 H 3.109057 4.473243 5.026538 2.272510 1.070000 15 H 3.367701 4.525095 5.683831 2.691159 2.105120 16 H 4.234691 5.657834 6.621218 3.490808 2.105120 6 7 8 9 10 6 C 0.000000 7 H 3.695370 0.000000 8 H 3.091012 1.747303 0.000000 9 H 5.026538 3.067328 2.483995 0.000000 10 H 6.621218 3.691218 4.210284 2.425200 0.000000 11 H 5.683831 2.432624 3.641061 3.052261 1.853294 12 H 3.327561 2.468846 3.024610 3.471114 3.972428 13 H 2.640315 3.024610 2.468846 2.968226 4.458877 14 H 2.105120 2.968226 3.471114 5.223932 6.057696 15 H 1.070000 4.006797 2.952077 4.661157 6.549488 16 H 1.070000 4.458877 3.972428 6.057696 7.606911 11 12 13 14 15 11 H 0.000000 12 H 2.952076 0.000000 13 H 4.006797 1.747303 0.000000 14 H 4.661157 2.483995 3.067328 0.000000 15 H 5.898805 3.641061 2.432624 3.052261 0.000000 16 H 6.549488 4.210284 3.691218 2.425200 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602965 0.072496 -0.473368 2 6 0 0.392649 1.292401 -1.389446 3 6 0 -0.236384 1.144786 -2.580704 4 6 0 -0.602965 -0.072496 0.473368 5 6 0 -0.392649 -1.292401 1.389446 6 6 0 0.236384 -1.144786 2.580704 7 1 0 0.695610 -0.810377 -1.070740 8 1 0 1.494336 0.208513 0.102702 9 1 0 0.743173 2.256547 -1.085382 10 1 0 -0.382513 1.992383 -3.217199 11 1 0 -0.586908 0.180640 -2.884767 12 1 0 -1.494336 -0.208513 -0.102702 13 1 0 -0.695610 0.810377 1.070740 14 1 0 -0.743173 -2.256547 1.085382 15 1 0 0.586908 -0.180640 2.884767 16 1 0 0.382513 -1.992383 3.217199 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9781212 1.4814250 1.4308005 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8816336255 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.682792775 A.U. after 11 cycles Convg = 0.6168D-08 -V/T = 2.0024 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4252438. There are 27 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 23 vectors were produced by pass 4. 5 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.91D-15 Conv= 1.00D-12. Inverted reduced A of dimension 139 with in-core refinement. Isotropic polarizability for W= 0.000000 57.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17707 -11.17680 -11.16486 -11.16464 -11.16028 Alpha occ. eigenvalues -- -11.16027 -1.09430 -1.04077 -0.96654 -0.86334 Alpha occ. eigenvalues -- -0.75795 -0.75725 -0.66595 -0.62825 -0.61003 Alpha occ. eigenvalues -- -0.56484 -0.54674 -0.52998 -0.51348 -0.48625 Alpha occ. eigenvalues -- -0.45901 -0.36317 -0.34195 Alpha virt. eigenvalues -- 0.17009 0.18826 0.27441 0.29485 0.31030 Alpha virt. eigenvalues -- 0.31812 0.34611 0.34875 0.37056 0.37865 Alpha virt. eigenvalues -- 0.38376 0.39446 0.44134 0.50076 0.51900 Alpha virt. eigenvalues -- 0.55772 0.57806 0.85271 0.91033 0.93309 Alpha virt. eigenvalues -- 0.94372 0.98482 0.99411 1.01540 1.03419 Alpha virt. eigenvalues -- 1.08391 1.08581 1.09899 1.10491 1.12680 Alpha virt. eigenvalues -- 1.18400 1.23633 1.26748 1.31466 1.32725 Alpha virt. eigenvalues -- 1.35396 1.37294 1.39440 1.39515 1.40717 Alpha virt. eigenvalues -- 1.44405 1.46502 1.62618 1.64572 1.73278 Alpha virt. eigenvalues -- 1.78491 1.82295 1.98904 2.16305 2.25961 Alpha virt. eigenvalues -- 2.52071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464798 0.272702 -0.089784 0.228475 -0.089980 0.000046 2 C 0.272702 5.308908 0.525242 -0.089980 0.005603 -0.000057 3 C -0.089784 0.525242 5.224010 0.000046 -0.000057 -0.000001 4 C 0.228475 -0.089980 0.000046 5.464798 0.272702 -0.089784 5 C -0.089980 0.005603 -0.000057 0.272702 5.308908 0.525242 6 C 0.000046 -0.000057 -0.000001 -0.089784 0.525242 5.224010 7 H 0.393246 -0.044343 -0.000156 -0.045782 0.000097 0.000362 8 H 0.385362 -0.041896 0.002573 -0.045927 -0.000584 0.002371 9 H -0.030732 0.399712 -0.039499 0.001006 -0.000038 0.000002 10 H 0.002482 -0.050236 0.394136 -0.000052 0.000001 0.000000 11 H -0.001955 -0.054357 0.400323 0.000287 -0.000009 0.000000 12 H -0.045927 -0.000584 0.002371 0.385362 -0.041896 0.002573 13 H -0.045782 0.000097 0.000362 0.393246 -0.044343 -0.000156 14 H 0.001006 -0.000038 0.000002 -0.030732 0.399712 -0.039499 15 H 0.000287 -0.000009 0.000000 -0.001955 -0.054357 0.400323 16 H -0.000052 0.000001 0.000000 0.002482 -0.050236 0.394136 7 8 9 10 11 12 1 C 0.393246 0.385362 -0.030732 0.002482 -0.001955 -0.045927 2 C -0.044343 -0.041896 0.399712 -0.050236 -0.054357 -0.000584 3 C -0.000156 0.002573 -0.039499 0.394136 0.400323 0.002371 4 C -0.045782 -0.045927 0.001006 -0.000052 0.000287 0.385362 5 C 0.000097 -0.000584 -0.000038 0.000001 -0.000009 -0.041896 6 C 0.000362 0.002371 0.000002 0.000000 0.000000 0.002573 7 H 0.484753 -0.021018 0.001585 0.000046 0.001547 -0.000956 8 H -0.021018 0.490856 -0.001198 -0.000052 0.000056 0.003177 9 H 0.001585 -0.001198 0.444470 -0.001311 0.001980 0.000094 10 H 0.000046 -0.000052 -0.001311 0.463025 -0.018968 -0.000016 11 H 0.001547 0.000056 0.001980 -0.018968 0.464663 0.000379 12 H -0.000956 0.003177 0.000094 -0.000016 0.000379 0.490856 13 H 0.002953 -0.000956 0.000419 -0.000002 0.000008 -0.021018 14 H 0.000419 0.000094 0.000000 0.000000 0.000000 -0.001198 15 H 0.000008 0.000379 0.000000 0.000000 0.000000 0.000056 16 H -0.000002 -0.000016 0.000000 0.000000 0.000000 -0.000052 13 14 15 16 1 C -0.045782 0.001006 0.000287 -0.000052 2 C 0.000097 -0.000038 -0.000009 0.000001 3 C 0.000362 0.000002 0.000000 0.000000 4 C 0.393246 -0.030732 -0.001955 0.002482 5 C -0.044343 0.399712 -0.054357 -0.050236 6 C -0.000156 -0.039499 0.400323 0.394136 7 H 0.002953 0.000419 0.000008 -0.000002 8 H -0.000956 0.000094 0.000379 -0.000016 9 H 0.000419 0.000000 0.000000 0.000000 10 H -0.000002 0.000000 0.000000 0.000000 11 H 0.000008 0.000000 0.000000 0.000000 12 H -0.021018 -0.001198 0.000056 -0.000052 13 H 0.484753 0.001585 0.001547 0.000046 14 H 0.001585 0.444470 0.001980 -0.001311 15 H 0.001547 0.001980 0.464663 -0.018968 16 H 0.000046 -0.001311 -0.018968 0.463025 Mulliken atomic charges: 1 1 C -0.444192 2 C -0.230766 3 C -0.419567 4 C -0.444192 5 C -0.230766 6 C -0.419567 7 H 0.227241 8 H 0.226779 9 H 0.223511 10 H 0.210947 11 H 0.206047 12 H 0.226779 13 H 0.227241 14 H 0.223511 15 H 0.206047 16 H 0.210947 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009828 2 C -0.007255 3 C -0.002573 4 C 0.009828 5 C -0.007255 6 C -0.002573 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.082096 2 C 0.010459 3 C -0.162495 4 C 0.082099 5 C 0.010462 6 C -0.162497 7 H -0.015484 8 H -0.011079 9 H 0.017589 10 H 0.034647 11 H 0.044266 12 H -0.011079 13 H -0.015483 14 H 0.017586 15 H 0.044263 16 H 0.034650 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.055533 2 C 0.028048 3 C -0.083581 4 C 0.055537 5 C 0.028049 6 C -0.083584 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 864.3496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.2454 YY= -36.4916 ZZ= -39.5886 XY= 1.3800 XZ= 2.4448 YZ= 0.6607 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1368 YY= 2.6169 ZZ= -0.4801 XY= 1.3800 XZ= 2.4448 YZ= 0.6607 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -111.8605 YYYY= -285.3901 ZZZZ= -774.9684 XXXY= -9.0355 XXXZ= 2.5372 YYYX= -2.6039 YYYZ= 172.1143 ZZZX= 33.1799 ZZZY= 179.2917 XXYY= -73.4448 XXZZ= -162.7501 YYZZ= -164.1803 XXYZ= 71.2171 YYXZ= 0.1605 ZZXY= -11.5476 N-N= 2.138816336255D+02 E-N=-9.658678891428D+02 KE= 2.311264549298D+02 Symmetry AG KE= 1.170932928148D+02 Symmetry AU KE= 1.140331621150D+02 Exact polarizability: 38.697 3.114 52.804 17.880 -8.889 80.413 Approx polarizability: 35.685 4.385 44.925 16.565 -0.368 62.121 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010051688 0.027827525 -0.009508443 2 6 -0.020345899 -0.026993754 -0.043143053 3 6 0.025741580 0.013591781 0.046269607 4 6 0.010051688 -0.027827525 0.009508443 5 6 0.020345899 0.026993754 0.043143053 6 6 -0.025741580 -0.013591781 -0.046269607 7 1 0.002776161 -0.007379211 -0.004958798 8 1 0.007749832 -0.002139488 0.005725539 9 1 0.001085655 0.001364930 0.004176016 10 1 -0.003777661 -0.001363829 -0.004431820 11 1 -0.001366005 -0.000535988 -0.005181185 12 1 -0.007749832 0.002139488 -0.005725539 13 1 -0.002776161 0.007379211 0.004958798 14 1 -0.001085655 -0.001364930 -0.004176016 15 1 0.001366005 0.000535988 0.005181185 16 1 0.003777661 0.001363829 0.004431820 ------------------------------------------------------------------- Cartesian Forces: Max 0.046269607 RMS 0.017353458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043056470 RMS 0.008787303 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00082 0.00092 0.00377 0.02543 0.02548 Eigenvalues --- 0.03616 0.03620 0.04985 0.05227 0.05309 Eigenvalues --- 0.05418 0.05431 0.05627 0.08463 0.08873 Eigenvalues --- 0.11875 0.12194 0.12310 0.12880 0.13502 Eigenvalues --- 0.15161 0.15698 0.16195 0.20046 0.20216 Eigenvalues --- 0.20772 0.24970 0.29461 0.29638 0.33386 Eigenvalues --- 0.39949 0.40204 0.40546 0.40581 0.40717 Eigenvalues --- 0.40719 0.40730 0.40755 0.40811 0.40927 Eigenvalues --- 0.60011 0.600201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.51549108D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.990 Iteration 1 RMS(Cart)= 0.05460191 RMS(Int)= 0.00177410 Iteration 2 RMS(Cart)= 0.00252692 RMS(Int)= 0.00015492 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00015491 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00985 0.00000 -0.05207 -0.05207 2.85811 R2 2.91018 0.00862 0.00000 0.02790 0.02790 2.93808 R3 2.02201 0.00910 0.00000 0.02464 0.02464 2.04665 R4 2.02201 0.00927 0.00000 0.02364 0.02364 2.04565 R5 2.56096 -0.04306 0.00000 -0.07884 -0.07884 2.48211 R6 2.02201 0.00277 0.00000 0.01042 0.01042 2.03242 R7 2.02201 0.00207 0.00000 0.00598 0.00598 2.02799 R8 2.02201 0.00240 0.00000 0.00894 0.00894 2.03095 R9 2.91018 -0.00985 0.00000 -0.05207 -0.05207 2.85811 R10 2.02201 0.00927 0.00000 0.02364 0.02364 2.04565 R11 2.02201 0.00910 0.00000 0.02464 0.02464 2.04665 R12 2.56096 -0.04306 0.00000 -0.07884 -0.07884 2.48211 R13 2.02201 0.00277 0.00000 0.01042 0.01042 2.03242 R14 2.02201 0.00240 0.00000 0.00894 0.00894 2.03095 R15 2.02201 0.00207 0.00000 0.00598 0.00598 2.02799 A1 1.91063 0.00642 0.00000 0.02702 0.02690 1.93754 A2 1.91063 -0.00270 0.00000 0.00880 0.00868 1.91932 A3 1.91063 0.00026 0.00000 0.01136 0.01156 1.92219 A4 1.91063 0.00010 0.00000 -0.00296 -0.00336 1.90727 A5 1.91063 -0.00370 0.00000 -0.02123 -0.02148 1.88916 A6 1.91063 -0.00038 0.00000 -0.02299 -0.02324 1.88740 A7 2.09440 0.01334 0.00000 0.07030 0.07025 2.16464 A8 2.09440 -0.01010 0.00000 -0.06613 -0.06618 2.02821 A9 2.09440 -0.00324 0.00000 -0.00417 -0.00423 2.09016 A10 2.09440 0.00426 0.00000 0.03120 0.03119 2.12559 A11 2.09440 0.00259 0.00000 0.02846 0.02846 2.12286 A12 2.09440 -0.00685 0.00000 -0.05966 -0.05966 2.03473 A13 1.91063 0.00642 0.00000 0.02702 0.02690 1.93754 A14 1.91063 -0.00370 0.00000 -0.02123 -0.02148 1.88916 A15 1.91063 0.00010 0.00000 -0.00296 -0.00336 1.90727 A16 1.91063 0.00026 0.00000 0.01136 0.01156 1.92219 A17 1.91063 -0.00270 0.00000 0.00880 0.00868 1.91932 A18 1.91063 -0.00038 0.00000 -0.02299 -0.02324 1.88740 A19 2.09440 0.01334 0.00000 0.07030 0.07025 2.16464 A20 2.09440 -0.01010 0.00000 -0.06613 -0.06618 2.02821 A21 2.09440 -0.00324 0.00000 -0.00417 -0.00423 2.09016 A22 2.09440 0.00259 0.00000 0.02846 0.02846 2.12286 A23 2.09440 0.00426 0.00000 0.03120 0.03119 2.12559 A24 2.09440 -0.00685 0.00000 -0.05966 -0.05966 2.03473 D1 -1.57080 -0.00111 0.00000 -0.04228 -0.04241 -1.61321 D2 1.57080 -0.00199 0.00000 -0.06246 -0.06232 1.50848 D3 0.52360 0.00129 0.00000 -0.02397 -0.02398 0.49962 D4 -2.61799 0.00041 0.00000 -0.04415 -0.04389 -2.66188 D5 2.61799 -0.00068 0.00000 -0.03978 -0.04005 2.57795 D6 -0.52360 -0.00155 0.00000 -0.05996 -0.05996 -0.58355 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04720 -0.00199 0.00000 -0.01746 -0.01721 1.02999 D9 -1.04720 0.00068 0.00000 0.02551 0.02551 -1.02169 D10 1.04720 -0.00068 0.00000 -0.02551 -0.02551 1.02169 D11 -1.04720 -0.00267 0.00000 -0.04297 -0.04272 -1.08992 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -1.04720 0.00199 0.00000 0.01746 0.01721 -1.02999 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.04720 0.00267 0.00000 0.04297 0.04272 1.08992 D16 3.14159 -0.00142 0.00000 -0.02436 -0.02456 3.11703 D17 0.00000 -0.00148 0.00000 -0.02860 -0.02880 -0.02880 D18 0.00000 -0.00054 0.00000 -0.00418 -0.00399 -0.00399 D19 3.14159 -0.00060 0.00000 -0.00842 -0.00822 3.13337 D20 1.57080 0.00111 0.00000 0.04228 0.04241 1.61321 D21 -1.57080 0.00199 0.00000 0.06246 0.06232 -1.50848 D22 -2.61799 0.00068 0.00000 0.03978 0.04005 -2.57795 D23 0.52360 0.00155 0.00000 0.05996 0.05996 0.58355 D24 -0.52360 -0.00129 0.00000 0.02397 0.02398 -0.49962 D25 2.61799 -0.00041 0.00000 0.04415 0.04389 2.66188 D26 0.00000 0.00148 0.00000 0.02860 0.02880 0.02880 D27 -3.14159 0.00142 0.00000 0.02436 0.02456 -3.11703 D28 -3.14159 0.00060 0.00000 0.00842 0.00822 -3.13337 D29 0.00000 0.00054 0.00000 0.00418 0.00399 0.00399 Item Value Threshold Converged? Maximum Force 0.043056 0.000450 NO RMS Force 0.008787 0.000300 NO Maximum Displacement 0.201396 0.001800 NO RMS Displacement 0.053857 0.001200 NO Predicted change in Energy=-8.258606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733911 -0.349078 -0.560285 2 6 0 0.510220 0.825003 -1.487100 3 6 0 -0.074863 0.734734 -2.659599 4 6 0 -0.442798 -0.497909 0.444947 5 6 0 -0.219107 -1.671990 1.371762 6 6 0 0.365975 -1.581722 2.544261 7 1 0 0.830144 -1.261502 -1.135784 8 1 0 1.646595 -0.209153 0.004741 9 1 0 0.845117 1.782610 -1.129946 10 1 0 -0.235030 1.596148 -3.279271 11 1 0 -0.414417 -0.207662 -3.049011 12 1 0 -1.355483 -0.637835 -0.120079 13 1 0 -0.539032 0.414515 1.020446 14 1 0 -0.554004 -2.629597 1.014609 15 1 0 0.705529 -0.639326 2.933673 16 1 0 0.526143 -2.443135 3.163933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512445 0.000000 3 C 2.497175 1.313477 0.000000 4 C 1.554763 2.528072 3.360505 0.000000 5 C 2.528072 3.865228 4.697340 1.512445 0.000000 6 C 3.360505 4.697340 5.713183 2.497175 1.313477 7 H 1.083041 2.139925 2.669459 2.168448 2.749039 8 H 1.082509 2.141592 3.309539 2.154699 2.736693 9 H 2.209293 1.075512 2.069841 3.056106 4.396064 10 H 3.480752 2.088525 1.073163 4.277621 5.684460 11 H 2.744524 2.088280 1.074732 3.506108 4.661077 12 H 2.154699 2.736693 3.158021 1.082509 2.141592 13 H 2.168448 2.749039 3.722999 1.083041 2.139925 14 H 3.056106 4.396064 5.004808 2.209293 1.075512 15 H 3.506108 4.661077 5.812206 2.744524 2.088280 16 H 4.277621 5.684460 6.661350 3.480752 2.088525 6 7 8 9 10 6 C 0.000000 7 H 3.722999 0.000000 8 H 3.158021 1.753519 0.000000 9 H 5.004808 3.044154 2.428374 0.000000 10 H 6.661350 3.727639 4.193371 2.412692 0.000000 11 H 5.812206 2.513951 3.684179 3.038159 1.827273 12 H 3.309539 2.489494 3.035098 3.423598 4.028224 13 H 2.669459 3.054996 2.489494 2.900300 4.469478 14 H 2.069841 2.900300 3.423598 5.101395 6.032915 15 H 1.074732 4.118630 3.106332 4.732680 6.669532 16 H 1.073163 4.469478 4.028224 6.032915 7.642648 11 12 13 14 15 11 H 0.000000 12 H 3.106332 0.000000 13 H 4.118630 1.753519 0.000000 14 H 4.732680 2.428374 3.044154 0.000000 15 H 6.101894 3.684179 2.513951 3.038159 0.000000 16 H 6.669532 4.193371 3.727639 2.412692 1.827273 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588355 0.074415 -0.502616 2 6 0 0.364663 1.248497 -1.429431 3 6 0 -0.220419 1.158228 -2.601930 4 6 0 -0.588355 -0.074415 0.502616 5 6 0 -0.364663 -1.248497 1.429431 6 6 0 0.220419 -1.158228 2.601930 7 1 0 0.684588 -0.838008 -1.078115 8 1 0 1.501039 0.214341 0.062410 9 1 0 0.699561 2.206103 -1.072278 10 1 0 -0.380587 2.019641 -3.221602 11 1 0 -0.559973 0.215832 -2.991342 12 1 0 -1.501039 -0.214341 -0.062410 13 1 0 -0.684588 0.838008 1.078115 14 1 0 -0.699561 -2.206103 1.072278 15 1 0 0.559973 -0.215832 2.991342 16 1 0 0.380587 -2.019641 3.221602 --------------------------------------------------------------------- Rotational constants (GHZ): 13.8147673 1.4541291 1.4150243 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5374554193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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. Keep R1 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.690692338 A.U. after 11 cycles Convg = 0.3431D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001946650 0.001957192 -0.000685710 2 6 0.002465394 -0.000973131 0.002447709 3 6 -0.000806474 0.000563858 -0.003104272 4 6 0.001946650 -0.001957192 0.000685710 5 6 -0.002465394 0.000973131 -0.002447709 6 6 0.000806474 -0.000563858 0.003104272 7 1 0.000145852 -0.001062582 0.000087645 8 1 0.001114309 -0.000997637 -0.000095145 9 1 -0.000951030 0.000569975 0.000861018 10 1 -0.000539202 -0.000234361 -0.000469759 11 1 -0.000021809 0.000020422 -0.000741825 12 1 -0.001114309 0.000997637 0.000095145 13 1 -0.000145852 0.001062582 -0.000087645 14 1 0.000951030 -0.000569975 -0.000861018 15 1 0.000021809 -0.000020422 0.000741825 16 1 0.000539202 0.000234361 0.000469759 ------------------------------------------------------------------- Cartesian Forces: Max 0.003104272 RMS 0.001261675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004437717 RMS 0.000945418 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.57D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00082 0.00092 0.00377 0.02542 0.02547 Eigenvalues --- 0.03616 0.03621 0.04984 0.05217 0.05308 Eigenvalues --- 0.05418 0.05431 0.05624 0.08469 0.08868 Eigenvalues --- 0.11873 0.12187 0.12310 0.12953 0.13500 Eigenvalues --- 0.15169 0.15697 0.16202 0.20046 0.20136 Eigenvalues --- 0.20767 0.24996 0.29474 0.29637 0.33234 Eigenvalues --- 0.39949 0.40204 0.40545 0.40553 0.40581 Eigenvalues --- 0.40719 0.40730 0.40733 0.40766 0.40811 Eigenvalues --- 0.60020 0.654181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.03183919D-03. Quartic linear search produced a step of 0.02661. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.06888362 RMS(Int)= 0.00172299 Iteration 2 RMS(Cart)= 0.00218235 RMS(Int)= 0.00000871 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000865 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85811 0.00055 -0.00139 -0.00392 -0.00530 2.85280 R2 2.93808 0.00068 0.00074 0.00106 0.00180 2.93988 R3 2.04665 0.00086 0.00066 0.00111 0.00177 2.04842 R4 2.04565 0.00076 0.00063 0.00160 0.00223 2.04787 R5 2.48211 0.00444 -0.00210 0.00460 0.00250 2.48461 R6 2.03242 0.00050 0.00028 0.00086 0.00114 2.03356 R7 2.02799 0.00016 0.00016 0.00015 0.00031 2.02829 R8 2.03095 0.00026 0.00024 -0.00009 0.00015 2.03110 R9 2.85811 0.00055 -0.00139 -0.00392 -0.00530 2.85280 R10 2.04565 0.00076 0.00063 0.00160 0.00223 2.04787 R11 2.04665 0.00086 0.00066 0.00111 0.00177 2.04842 R12 2.48211 0.00444 -0.00210 0.00460 0.00250 2.48461 R13 2.03242 0.00050 0.00028 0.00086 0.00114 2.03356 R14 2.03095 0.00026 0.00024 -0.00009 0.00015 2.03110 R15 2.02799 0.00016 0.00016 0.00015 0.00031 2.02829 A1 1.93754 0.00043 0.00072 -0.00017 0.00054 1.93808 A2 1.91932 0.00012 0.00023 0.00127 0.00150 1.92082 A3 1.92219 0.00015 0.00031 0.00166 0.00197 1.92416 A4 1.90727 -0.00001 -0.00009 0.00037 0.00027 1.90754 A5 1.88916 -0.00032 -0.00057 -0.00097 -0.00155 1.88760 A6 1.88740 -0.00041 -0.00062 -0.00225 -0.00288 1.88452 A7 2.16464 0.00131 0.00187 0.00434 0.00620 2.17084 A8 2.02821 -0.00084 -0.00176 -0.00455 -0.00632 2.02189 A9 2.09016 -0.00047 -0.00011 0.00004 -0.00009 2.09008 A10 2.12559 0.00051 0.00083 0.00081 0.00163 2.12722 A11 2.12286 0.00038 0.00076 0.00081 0.00157 2.12442 A12 2.03473 -0.00089 -0.00159 -0.00162 -0.00321 2.03153 A13 1.93754 0.00043 0.00072 -0.00017 0.00054 1.93808 A14 1.88916 -0.00032 -0.00057 -0.00097 -0.00155 1.88760 A15 1.90727 -0.00001 -0.00009 0.00037 0.00027 1.90754 A16 1.92219 0.00015 0.00031 0.00166 0.00197 1.92416 A17 1.91932 0.00012 0.00023 0.00127 0.00150 1.92082 A18 1.88740 -0.00041 -0.00062 -0.00225 -0.00288 1.88452 A19 2.16464 0.00131 0.00187 0.00434 0.00620 2.17084 A20 2.02821 -0.00084 -0.00176 -0.00455 -0.00632 2.02189 A21 2.09016 -0.00047 -0.00011 0.00004 -0.00009 2.09008 A22 2.12286 0.00038 0.00076 0.00081 0.00157 2.12442 A23 2.12559 0.00051 0.00083 0.00081 0.00163 2.12722 A24 2.03473 -0.00089 -0.00159 -0.00162 -0.00321 2.03153 D1 -1.61321 -0.00066 -0.00113 -0.11799 -0.11913 -1.73234 D2 1.50848 -0.00097 -0.00166 -0.12743 -0.12908 1.37940 D3 0.49962 -0.00031 -0.00064 -0.11679 -0.11743 0.38219 D4 -2.66188 -0.00061 -0.00117 -0.12622 -0.12738 -2.78926 D5 2.57795 -0.00064 -0.00107 -0.11775 -0.11883 2.45912 D6 -0.58355 -0.00094 -0.00160 -0.12719 -0.12877 -0.71233 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.02999 -0.00025 -0.00046 -0.00131 -0.00176 1.02822 D9 -1.02169 0.00043 0.00068 0.00173 0.00240 -1.01929 D10 1.02169 -0.00043 -0.00068 -0.00173 -0.00240 1.01929 D11 -1.08992 -0.00067 -0.00114 -0.00304 -0.00417 -1.09408 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.02999 0.00025 0.00046 0.00131 0.00176 -1.02822 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.08992 0.00067 0.00114 0.00304 0.00417 1.09408 D16 3.11703 -0.00037 -0.00065 -0.00675 -0.00742 3.10961 D17 -0.02880 -0.00041 -0.00077 -0.00761 -0.00839 -0.03719 D18 -0.00399 -0.00005 -0.00011 0.00305 0.00296 -0.00103 D19 3.13337 -0.00010 -0.00022 0.00219 0.00198 3.13535 D20 1.61321 0.00066 0.00113 0.11799 0.11913 1.73234 D21 -1.50848 0.00097 0.00166 0.12743 0.12908 -1.37940 D22 -2.57795 0.00064 0.00107 0.11775 0.11883 -2.45912 D23 0.58355 0.00094 0.00160 0.12719 0.12877 0.71233 D24 -0.49962 0.00031 0.00064 0.11679 0.11743 -0.38219 D25 2.66188 0.00061 0.00117 0.12622 0.12738 2.78926 D26 0.02880 0.00041 0.00077 0.00761 0.00839 0.03719 D27 -3.11703 0.00037 0.00065 0.00675 0.00742 -3.10961 D28 -3.13337 0.00010 0.00022 -0.00219 -0.00198 -3.13535 D29 0.00399 0.00005 0.00011 -0.00305 -0.00296 0.00103 Item Value Threshold Converged? Maximum Force 0.004438 0.000450 NO RMS Force 0.000945 0.000300 NO Maximum Displacement 0.173229 0.001800 NO RMS Displacement 0.068785 0.001200 NO Predicted change in Energy=-1.008889D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709679 -0.365689 -0.590103 2 6 0 0.478374 0.817534 -1.498667 3 6 0 -0.053785 0.739496 -2.698425 4 6 0 -0.418567 -0.481298 0.474766 5 6 0 -0.187261 -1.664521 1.383330 6 6 0 0.344897 -1.586484 2.583087 7 1 0 0.747869 -1.279379 -1.172099 8 1 0 1.654826 -0.260406 -0.070497 9 1 0 0.753448 1.777604 -1.097889 10 1 0 -0.226595 1.611612 -3.299741 11 1 0 -0.334971 -0.203072 -3.131692 12 1 0 -1.363714 -0.586581 -0.044840 13 1 0 -0.456757 0.432392 1.056762 14 1 0 -0.462335 -2.624591 0.982551 15 1 0 0.626084 -0.643916 3.016355 16 1 0 0.517707 -2.458600 3.184404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509638 0.000000 3 C 2.499866 1.314800 0.000000 4 C 1.555716 2.527035 3.419436 0.000000 5 C 2.527035 3.861292 4.738970 1.509638 0.000000 6 C 3.419436 4.738970 5.784764 2.499866 1.314800 7 H 1.083977 2.139233 2.654840 2.170178 2.748276 8 H 1.083687 2.141417 3.290161 2.155241 2.734673 9 H 2.203059 1.076115 2.071474 2.991571 4.346217 10 H 3.482595 2.090791 1.073327 4.320189 5.715396 11 H 2.752710 2.090440 1.074813 3.618140 4.747955 12 H 2.155241 2.734673 3.242824 1.083687 2.141417 13 H 2.170178 2.748276 3.789212 1.083977 2.139233 14 H 2.991571 4.346217 5.003357 2.203059 1.076115 15 H 3.618140 4.747955 5.919016 2.752710 2.090440 16 H 4.320189 5.715396 6.720275 3.482595 2.090791 6 7 8 9 10 6 C 0.000000 7 H 3.789212 0.000000 8 H 3.242824 1.753398 0.000000 9 H 5.003357 3.057889 2.453875 0.000000 10 H 6.720275 3.719445 4.179978 2.415821 0.000000 11 H 5.919016 2.484147 3.651506 3.040409 1.825668 12 H 3.290161 2.491880 3.036220 3.343749 4.088945 13 H 2.654840 3.057631 2.491880 2.813665 4.519143 14 H 2.071474 2.813665 3.343749 5.018534 6.028186 15 H 1.074813 4.238136 3.276285 4.775665 6.760735 16 H 1.073327 4.519143 4.088945 6.028186 7.691862 11 12 13 14 15 11 H 0.000000 12 H 3.276285 0.000000 13 H 4.238136 1.753398 0.000000 14 H 4.775665 2.453875 3.057889 0.000000 15 H 6.238305 3.651506 2.484147 3.040409 0.000000 16 H 6.760735 4.179978 3.719445 2.415821 1.825668 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.564123 0.057804 -0.532435 2 6 0 0.332818 1.241028 -1.440999 3 6 0 -0.199341 1.162990 -2.640756 4 6 0 -0.564123 -0.057804 0.532435 5 6 0 -0.332818 -1.241028 1.440999 6 6 0 0.199341 -1.162990 2.640756 7 1 0 0.602313 -0.855885 -1.114431 8 1 0 1.509270 0.163087 -0.012828 9 1 0 0.607892 2.201098 -1.040220 10 1 0 -0.372151 2.035106 -3.242073 11 1 0 -0.480528 0.220422 -3.074024 12 1 0 -1.509270 -0.163087 0.012828 13 1 0 -0.602313 0.855885 1.114431 14 1 0 -0.607892 -2.201098 1.040220 15 1 0 0.480528 -0.220422 3.074024 16 1 0 0.372151 -2.035106 3.242073 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3912289 1.4222546 1.3960334 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.0689168048 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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. Keep R1 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.691662565 A.U. after 10 cycles Convg = 0.8595D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001029665 0.000243535 0.000081702 2 6 0.000844429 0.000006347 0.001364139 3 6 -0.000072990 0.000208272 -0.001883273 4 6 0.001029665 -0.000243535 -0.000081702 5 6 -0.000844429 -0.000006347 -0.001364139 6 6 0.000072990 -0.000208272 0.001883273 7 1 -0.000075511 -0.000506353 0.000120682 8 1 0.000654880 -0.000559490 -0.000328777 9 1 -0.000742666 0.000365078 0.000408966 10 1 -0.000112271 -0.000113029 -0.000198233 11 1 -0.000053905 0.000026250 -0.000265894 12 1 -0.000654880 0.000559490 0.000328777 13 1 0.000075511 0.000506353 -0.000120682 14 1 0.000742666 -0.000365078 -0.000408966 15 1 0.000053905 -0.000026250 0.000265894 16 1 0.000112271 0.000113029 0.000198233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001883273 RMS 0.000626275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002231596 RMS 0.000498856 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 9.62D-01 RLast= 4.29D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.876 Quartic linear search produced a step of 1.39958. Iteration 1 RMS(Cart)= 0.09613114 RMS(Int)= 0.00333698 Iteration 2 RMS(Cart)= 0.00426635 RMS(Int)= 0.00001977 Iteration 3 RMS(Cart)= 0.00000578 RMS(Int)= 0.00001931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85280 0.00075 -0.00742 0.00000 -0.00742 2.84538 R2 2.93988 0.00003 0.00252 0.00000 0.00252 2.94240 R3 2.04842 0.00036 0.00248 0.00000 0.00248 2.05090 R4 2.04787 0.00036 0.00312 0.00000 0.00312 2.05099 R5 2.48461 0.00223 0.00350 0.00000 0.00350 2.48811 R6 2.03356 0.00029 0.00159 0.00000 0.00159 2.03516 R7 2.02829 0.00004 0.00043 0.00000 0.00043 2.02873 R8 2.03110 0.00010 0.00021 0.00000 0.00021 2.03131 R9 2.85280 0.00075 -0.00742 0.00000 -0.00742 2.84538 R10 2.04787 0.00036 0.00312 0.00000 0.00312 2.05099 R11 2.04842 0.00036 0.00248 0.00000 0.00248 2.05090 R12 2.48461 0.00223 0.00350 0.00000 0.00350 2.48811 R13 2.03356 0.00029 0.00159 0.00000 0.00159 2.03516 R14 2.03110 0.00010 0.00021 0.00000 0.00021 2.03131 R15 2.02829 0.00004 0.00043 0.00000 0.00043 2.02873 A1 1.93808 0.00011 0.00076 0.00000 0.00076 1.93883 A2 1.92082 0.00013 0.00210 0.00000 0.00209 1.92291 A3 1.92416 0.00001 0.00276 0.00000 0.00276 1.92692 A4 1.90754 0.00002 0.00038 0.00000 0.00037 1.90792 A5 1.88760 -0.00003 -0.00217 0.00000 -0.00218 1.88543 A6 1.88452 -0.00025 -0.00403 0.00000 -0.00404 1.88048 A7 2.17084 0.00055 0.00867 0.00000 0.00863 2.17946 A8 2.02189 -0.00024 -0.00885 0.00000 -0.00889 2.01299 A9 2.09008 -0.00031 -0.00012 0.00000 -0.00017 2.08991 A10 2.12722 0.00017 0.00229 0.00000 0.00229 2.12951 A11 2.12442 0.00017 0.00219 0.00000 0.00219 2.12662 A12 2.03153 -0.00034 -0.00449 0.00000 -0.00449 2.02704 A13 1.93808 0.00011 0.00076 0.00000 0.00076 1.93883 A14 1.88760 -0.00003 -0.00217 0.00000 -0.00218 1.88543 A15 1.90754 0.00002 0.00038 0.00000 0.00037 1.90792 A16 1.92416 0.00001 0.00276 0.00000 0.00276 1.92692 A17 1.92082 0.00013 0.00210 0.00000 0.00209 1.92291 A18 1.88452 -0.00025 -0.00403 0.00000 -0.00404 1.88048 A19 2.17084 0.00055 0.00867 0.00000 0.00863 2.17946 A20 2.02189 -0.00024 -0.00885 0.00000 -0.00889 2.01299 A21 2.09008 -0.00031 -0.00012 0.00000 -0.00017 2.08991 A22 2.12442 0.00017 0.00219 0.00000 0.00219 2.12662 A23 2.12722 0.00017 0.00229 0.00000 0.00229 2.12951 A24 2.03153 -0.00034 -0.00449 0.00000 -0.00449 2.02704 D1 -1.73234 -0.00055 -0.16673 0.00000 -0.16675 -1.89909 D2 1.37940 -0.00059 -0.18065 0.00000 -0.18063 1.19876 D3 0.38219 -0.00037 -0.16435 0.00000 -0.16437 0.21781 D4 -2.78926 -0.00041 -0.17828 0.00000 -0.17825 -2.96752 D5 2.45912 -0.00059 -0.16631 0.00000 -0.16633 2.29279 D6 -0.71233 -0.00062 -0.18023 0.00000 -0.18021 -0.89254 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.02822 -0.00006 -0.00247 0.00000 -0.00246 1.02576 D9 -1.01929 0.00024 0.00337 0.00000 0.00336 -1.01592 D10 1.01929 -0.00024 -0.00337 0.00000 -0.00336 1.01592 D11 -1.09408 -0.00030 -0.00583 0.00000 -0.00583 -1.09991 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.02822 0.00006 0.00247 0.00000 0.00246 -1.02576 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09408 0.00030 0.00583 0.00000 0.00583 1.09991 D16 3.10961 -0.00003 -0.01038 0.00000 -0.01041 3.09920 D17 -0.03719 -0.00006 -0.01175 0.00000 -0.01178 -0.04897 D18 -0.00103 0.00001 0.00414 0.00000 0.00417 0.00314 D19 3.13535 -0.00003 0.00277 0.00000 0.00280 3.13815 D20 1.73234 0.00055 0.16673 0.00000 0.16675 1.89909 D21 -1.37940 0.00059 0.18065 0.00000 0.18063 -1.19876 D22 -2.45912 0.00059 0.16631 0.00000 0.16633 -2.29279 D23 0.71233 0.00062 0.18023 0.00000 0.18021 0.89254 D24 -0.38219 0.00037 0.16435 0.00000 0.16437 -0.21781 D25 2.78926 0.00041 0.17828 0.00000 0.17825 2.96752 D26 0.03719 0.00006 0.01175 0.00000 0.01178 0.04897 D27 -3.10961 0.00003 0.01038 0.00000 0.01041 -3.09920 D28 -3.13535 0.00003 -0.00277 0.00000 -0.00280 -3.13815 D29 0.00103 -0.00001 -0.00414 0.00000 -0.00417 -0.00314 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.250440 0.001800 NO RMS Displacement 0.095844 0.001200 NO Predicted change in Energy=-8.133190D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672448 -0.388581 -0.629742 2 6 0 0.432268 0.805239 -1.515332 3 6 0 -0.023333 0.747710 -2.749305 4 6 0 -0.381335 -0.458406 0.514404 5 6 0 -0.141156 -1.652226 1.399994 6 6 0 0.314446 -1.594698 2.633967 7 1 0 0.629495 -1.302423 -1.213608 8 1 0 1.656994 -0.331580 -0.176560 9 1 0 0.620921 1.762575 -1.059527 10 1 0 -0.213900 1.632030 -3.327391 11 1 0 -0.220329 -0.189182 -3.238069 12 1 0 -1.365881 -0.515407 0.061222 13 1 0 -0.338383 0.455435 1.098270 14 1 0 -0.329808 -2.609563 0.944190 15 1 0 0.511442 -0.657805 3.122731 16 1 0 0.505013 -2.479018 3.212053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505710 0.000000 3 C 2.503561 1.316652 0.000000 4 C 1.557050 2.525584 3.497810 0.000000 5 C 2.525584 3.855784 4.794816 1.505710 0.000000 6 C 3.497810 4.794816 5.880526 2.503561 1.316652 7 H 1.085288 2.138264 2.643406 2.172595 2.747213 8 H 1.085336 2.141173 3.256898 2.155992 2.731844 9 H 2.194276 1.076959 2.073731 2.900782 4.276783 10 H 3.485082 2.093962 1.073556 4.376911 5.756718 11 H 2.764088 2.093462 1.074926 3.765562 4.863990 12 H 2.155992 2.731844 3.361096 1.085336 2.141173 13 H 2.172595 2.747213 3.871500 1.085288 2.138264 14 H 2.900782 4.276783 5.000711 2.194276 1.076959 15 H 3.765562 4.863990 6.061540 2.764088 2.093462 16 H 4.376911 5.756718 6.799170 3.485082 2.093962 6 7 8 9 10 6 C 0.000000 7 H 3.871500 0.000000 8 H 3.361096 1.753214 0.000000 9 H 5.000711 3.068880 2.497712 0.000000 10 H 6.799170 3.713544 4.157373 2.420160 0.000000 11 H 6.061540 2.461696 3.594087 3.043534 1.823413 12 H 3.256898 2.495218 3.037780 3.223766 4.173877 13 H 2.643406 3.061313 2.495218 2.699068 4.581086 14 H 2.073731 2.699068 3.223766 4.902485 6.020876 15 H 1.074926 4.385579 3.507711 4.833375 6.882844 16 H 1.073556 4.581086 4.173877 6.020876 7.757698 11 12 13 14 15 11 H 0.000000 12 H 3.507711 0.000000 13 H 4.385579 1.753214 0.000000 14 H 4.833375 2.497712 3.068880 0.000000 15 H 6.419881 3.594087 2.461696 3.043534 0.000000 16 H 6.882844 4.157373 3.713544 2.420160 1.823413 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.526892 0.034912 -0.572073 2 6 0 0.286712 1.228733 -1.457663 3 6 0 -0.168889 1.171204 -2.691636 4 6 0 -0.526892 -0.034912 0.572073 5 6 0 -0.286712 -1.228733 1.457663 6 6 0 0.168889 -1.171204 2.691636 7 1 0 0.483939 -0.878929 -1.155939 8 1 0 1.511438 0.091914 -0.118891 9 1 0 0.475365 2.186069 -1.001859 10 1 0 -0.359457 2.055524 -3.269722 11 1 0 -0.365886 0.234312 -3.180400 12 1 0 -1.511438 -0.091914 0.118891 13 1 0 -0.483939 0.878929 1.155939 14 1 0 -0.475365 -2.186069 1.001859 15 1 0 0.365886 -0.234312 3.180400 16 1 0 0.359457 -2.055524 3.269722 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2957919 1.3837328 1.3682799 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.4831857294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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. Keep R1 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.692365337 A.U. after 12 cycles Convg = 0.2579D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291971 -0.002166043 0.001485818 2 6 -0.001689809 0.001647378 -0.000391032 3 6 0.000860999 -0.000236881 -0.000129412 4 6 -0.000291971 0.002166043 -0.001485818 5 6 0.001689809 -0.001647378 0.000391032 6 6 -0.000860999 0.000236881 0.000129412 7 1 -0.000163203 0.000304450 0.000254792 8 1 0.000095336 0.000116682 -0.000583573 9 1 -0.000157383 0.000206360 -0.000407161 10 1 0.000535742 0.000071379 0.000217437 11 1 -0.000300536 -0.000038400 0.000394736 12 1 -0.000095336 -0.000116682 0.000583573 13 1 0.000163203 -0.000304450 -0.000254792 14 1 0.000157383 -0.000206360 0.000407161 15 1 0.000300536 0.000038400 -0.000394736 16 1 -0.000535742 -0.000071379 -0.000217437 ------------------------------------------------------------------- Cartesian Forces: Max 0.002166043 RMS 0.000787631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001613408 RMS 0.000446455 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Eigenvalues --- 0.00082 0.00195 0.00377 0.02541 0.02631 Eigenvalues --- 0.03616 0.03735 0.04983 0.04996 0.05308 Eigenvalues --- 0.05420 0.05431 0.05624 0.08551 0.08866 Eigenvalues --- 0.11871 0.12051 0.12309 0.12950 0.13497 Eigenvalues --- 0.15093 0.15696 0.16210 0.20017 0.20046 Eigenvalues --- 0.20764 0.24994 0.29521 0.29637 0.32906 Eigenvalues --- 0.39956 0.40204 0.40254 0.40547 0.40581 Eigenvalues --- 0.40719 0.40726 0.40730 0.40766 0.40811 Eigenvalues --- 0.60020 0.643821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.31955539D-04. Quartic linear search produced a step of 0.22674. Iteration 1 RMS(Cart)= 0.04317154 RMS(Int)= 0.00062644 Iteration 2 RMS(Cart)= 0.00090839 RMS(Int)= 0.00001831 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00001830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84538 0.00161 -0.00168 0.00808 0.00640 2.85178 R2 2.94240 -0.00098 0.00057 -0.00700 -0.00643 2.93596 R3 2.05090 -0.00039 0.00056 -0.00180 -0.00124 2.04966 R4 2.05099 -0.00015 0.00071 -0.00060 0.00010 2.05109 R5 2.48811 -0.00082 0.00079 -0.00230 -0.00151 2.48661 R6 2.03516 -0.00002 0.00036 -0.00036 0.00000 2.03516 R7 2.02873 -0.00015 0.00010 -0.00038 -0.00029 2.02844 R8 2.03131 -0.00009 0.00005 -0.00063 -0.00058 2.03074 R9 2.84538 0.00161 -0.00168 0.00808 0.00640 2.85178 R10 2.05099 -0.00015 0.00071 -0.00060 0.00010 2.05109 R11 2.05090 -0.00039 0.00056 -0.00180 -0.00124 2.04966 R12 2.48811 -0.00082 0.00079 -0.00230 -0.00151 2.48661 R13 2.03516 -0.00002 0.00036 -0.00036 0.00000 2.03516 R14 2.03131 -0.00009 0.00005 -0.00063 -0.00058 2.03074 R15 2.02873 -0.00015 0.00010 -0.00038 -0.00029 2.02844 A1 1.93883 0.00004 0.00017 0.00118 0.00136 1.94019 A2 1.92291 0.00006 0.00047 -0.00449 -0.00402 1.91889 A3 1.92692 -0.00035 0.00063 -0.00594 -0.00532 1.92160 A4 1.90792 -0.00010 0.00008 0.00157 0.00165 1.90957 A5 1.88543 0.00038 -0.00049 0.00578 0.00529 1.89072 A6 1.88048 -0.00002 -0.00091 0.00217 0.00123 1.88171 A7 2.17946 -0.00047 0.00196 -0.00322 -0.00131 2.17815 A8 2.01299 0.00074 -0.00202 0.00515 0.00308 2.01607 A9 2.08991 -0.00025 -0.00004 -0.00113 -0.00122 2.08869 A10 2.12951 -0.00032 0.00052 -0.00312 -0.00260 2.12691 A11 2.12662 -0.00010 0.00050 -0.00111 -0.00061 2.12601 A12 2.02704 0.00042 -0.00102 0.00424 0.00322 2.03026 A13 1.93883 0.00004 0.00017 0.00118 0.00136 1.94019 A14 1.88543 0.00038 -0.00049 0.00578 0.00529 1.89072 A15 1.90792 -0.00010 0.00008 0.00157 0.00165 1.90957 A16 1.92692 -0.00035 0.00063 -0.00594 -0.00532 1.92160 A17 1.92291 0.00006 0.00047 -0.00449 -0.00402 1.91889 A18 1.88048 -0.00002 -0.00091 0.00217 0.00123 1.88171 A19 2.17946 -0.00047 0.00196 -0.00322 -0.00131 2.17815 A20 2.01299 0.00074 -0.00202 0.00515 0.00308 2.01607 A21 2.08991 -0.00025 -0.00004 -0.00113 -0.00122 2.08869 A22 2.12662 -0.00010 0.00050 -0.00111 -0.00061 2.12601 A23 2.12951 -0.00032 0.00052 -0.00312 -0.00260 2.12691 A24 2.02704 0.00042 -0.00102 0.00424 0.00322 2.03026 D1 -1.89909 -0.00029 -0.03781 -0.04801 -0.08583 -1.98492 D2 1.19876 0.00017 -0.04096 -0.02657 -0.06752 1.13124 D3 0.21781 -0.00035 -0.03727 -0.04827 -0.08555 0.13226 D4 -2.96752 0.00011 -0.04042 -0.02683 -0.06725 -3.03476 D5 2.29279 -0.00056 -0.03771 -0.05212 -0.08983 2.20296 D6 -0.89254 -0.00010 -0.04086 -0.03068 -0.07153 -0.96406 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.02576 0.00016 -0.00056 0.00286 0.00230 1.02807 D9 -1.01592 0.00003 0.00076 -0.00380 -0.00305 -1.01897 D10 1.01592 -0.00003 -0.00076 0.00380 0.00305 1.01897 D11 -1.09991 0.00013 -0.00132 0.00667 0.00535 -1.09456 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.02576 -0.00016 0.00056 -0.00286 -0.00230 -1.02807 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09991 -0.00013 0.00132 -0.00667 -0.00535 1.09456 D16 3.09920 0.00062 -0.00236 0.02227 0.01990 3.11910 D17 -0.04897 0.00061 -0.00267 0.02551 0.02282 -0.02614 D18 0.00314 0.00012 0.00095 -0.00018 0.00078 0.00392 D19 3.13815 0.00011 0.00064 0.00306 0.00371 -3.14132 D20 1.89909 0.00029 0.03781 0.04801 0.08583 1.98492 D21 -1.19876 -0.00017 0.04096 0.02657 0.06752 -1.13124 D22 -2.29279 0.00056 0.03771 0.05212 0.08983 -2.20296 D23 0.89254 0.00010 0.04086 0.03068 0.07153 0.96406 D24 -0.21781 0.00035 0.03727 0.04827 0.08555 -0.13226 D25 2.96752 -0.00011 0.04042 0.02683 0.06725 3.03476 D26 0.04897 -0.00061 0.00267 -0.02551 -0.02282 0.02614 D27 -3.09920 -0.00062 0.00236 -0.02227 -0.01990 -3.11910 D28 -3.13815 -0.00011 -0.00064 -0.00306 -0.00371 3.14132 D29 -0.00314 -0.00012 -0.00095 0.00018 -0.00078 -0.00392 Item Value Threshold Converged? Maximum Force 0.001613 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.115329 0.001800 NO RMS Displacement 0.043085 0.001200 NO Predicted change in Energy=-1.582924D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651945 -0.395591 -0.646095 2 6 0 0.402517 0.806960 -1.523038 3 6 0 -0.007984 0.753354 -2.772073 4 6 0 -0.360833 -0.451396 0.530757 5 6 0 -0.111404 -1.653947 1.407700 6 6 0 0.299097 -1.600342 2.656736 7 1 0 0.572960 -1.304272 -1.233026 8 1 0 1.654393 -0.353814 -0.232059 9 1 0 0.559891 1.763630 -1.054146 10 1 0 -0.190078 1.641144 -3.347285 11 1 0 -0.176199 -0.182159 -3.273397 12 1 0 -1.363280 -0.493173 0.116721 13 1 0 -0.281847 0.457284 1.117688 14 1 0 -0.268779 -2.610618 0.938808 15 1 0 0.467312 -0.664829 3.158059 16 1 0 0.481190 -2.488131 3.231947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509097 0.000000 3 C 2.505068 1.315855 0.000000 4 C 1.553646 2.526705 3.533358 0.000000 5 C 2.526705 3.861270 4.824552 1.509097 0.000000 6 C 3.533358 4.824552 5.925045 2.505068 1.315855 7 H 1.084632 2.137863 2.634386 2.170322 2.750284 8 H 1.085390 2.140378 3.231253 2.156976 2.738101 9 H 2.199367 1.076961 2.072297 2.875064 4.265110 10 H 3.486219 2.091628 1.073404 4.409886 5.785646 11 H 2.762986 2.092134 1.074619 3.818136 4.907446 12 H 2.156976 2.738101 3.425754 1.085390 2.140378 13 H 2.170322 2.750284 3.910614 1.084632 2.137863 14 H 2.875064 4.265110 5.015472 2.199367 1.076961 15 H 3.818136 4.907446 6.115850 2.762986 2.092134 16 H 4.409886 5.785646 6.840671 3.486219 2.091628 6 7 8 9 10 6 C 0.000000 7 H 3.910614 0.000000 8 H 3.425754 1.753511 0.000000 9 H 5.015472 3.073140 2.521375 0.000000 10 H 6.840671 3.705103 4.133590 2.415770 0.000000 11 H 6.115850 2.446117 3.553909 3.041874 1.824852 12 H 3.231253 2.495741 3.040957 3.187896 4.234507 13 H 2.634386 3.059351 2.495741 2.670567 4.620165 14 H 2.072297 2.670567 3.187896 4.877766 6.037737 15 H 1.074619 4.438657 3.605383 4.862988 6.933193 16 H 1.073404 4.620165 4.234507 6.037737 7.796654 11 12 13 14 15 11 H 0.000000 12 H 3.605383 0.000000 13 H 4.438657 1.753511 0.000000 14 H 4.862988 2.521375 3.073140 0.000000 15 H 6.481566 3.553909 2.446117 3.041874 0.000000 16 H 6.933193 4.133590 3.705103 2.415770 1.824852 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506389 0.027902 -0.588426 2 6 0 0.256961 1.230454 -1.465369 3 6 0 -0.153541 1.176848 -2.714405 4 6 0 -0.506389 -0.027902 0.588426 5 6 0 -0.256961 -1.230454 1.465369 6 6 0 0.153541 -1.176848 2.714405 7 1 0 0.427403 -0.880778 -1.175357 8 1 0 1.508836 0.069680 -0.174390 9 1 0 0.414335 2.187124 -0.996477 10 1 0 -0.335634 2.064638 -3.289616 11 1 0 -0.321755 0.241335 -3.215728 12 1 0 -1.508836 -0.069680 0.174390 13 1 0 -0.427403 0.880778 1.175357 14 1 0 -0.414335 -2.187124 0.996477 15 1 0 0.321755 -0.241335 3.215728 16 1 0 0.335634 -2.064638 3.289616 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7898040 1.3678450 1.3512476 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1843879167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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. Keep R1 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.692527302 A.U. after 10 cycles Convg = 0.4904D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000425330 0.000524612 -0.000050671 2 6 -0.000105953 0.000037654 0.000500609 3 6 0.000051362 0.000012144 -0.000391827 4 6 0.000425330 -0.000524612 0.000050671 5 6 0.000105953 -0.000037654 -0.000500609 6 6 -0.000051362 -0.000012144 0.000391827 7 1 0.000078815 -0.000110813 0.000076011 8 1 0.000037029 -0.000015179 -0.000101096 9 1 0.000091480 -0.000029708 -0.000017996 10 1 0.000085430 -0.000039267 -0.000048766 11 1 -0.000083392 -0.000011295 -0.000034187 12 1 -0.000037029 0.000015179 0.000101096 13 1 -0.000078815 0.000110813 -0.000076011 14 1 -0.000091480 0.000029708 0.000017996 15 1 0.000083392 0.000011295 0.000034187 16 1 -0.000085430 0.000039267 0.000048766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524612 RMS 0.000198263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000438509 RMS 0.000132934 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.02D+00 RLast= 2.76D-01 DXMaxT set to 8.28D-01 Eigenvalues --- 0.00082 0.00207 0.00377 0.02426 0.02542 Eigenvalues --- 0.03542 0.03616 0.04983 0.05087 0.05308 Eigenvalues --- 0.05411 0.05431 0.05638 0.08506 0.08868 Eigenvalues --- 0.11872 0.12072 0.12309 0.12975 0.13499 Eigenvalues --- 0.15110 0.15697 0.16171 0.19990 0.20046 Eigenvalues --- 0.20767 0.25396 0.29553 0.29637 0.32843 Eigenvalues --- 0.39971 0.40204 0.40239 0.40555 0.40581 Eigenvalues --- 0.40719 0.40726 0.40730 0.40767 0.40811 Eigenvalues --- 0.60020 0.651071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.09323443D-05. Quartic linear search produced a step of 0.14101. Iteration 1 RMS(Cart)= 0.00798914 RMS(Int)= 0.00002163 Iteration 2 RMS(Cart)= 0.00003405 RMS(Int)= 0.00000442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85178 -0.00004 0.00090 -0.00140 -0.00049 2.85129 R2 2.93596 -0.00011 -0.00091 -0.00052 -0.00142 2.93454 R3 2.04966 0.00005 -0.00017 0.00040 0.00022 2.04988 R4 2.05109 0.00000 0.00001 0.00033 0.00035 2.05144 R5 2.48661 0.00044 -0.00021 0.00097 0.00075 2.48736 R6 2.03516 -0.00002 0.00000 -0.00003 -0.00003 2.03513 R7 2.02844 -0.00002 -0.00004 -0.00001 -0.00005 2.02839 R8 2.03074 0.00004 -0.00008 0.00014 0.00006 2.03080 R9 2.85178 -0.00004 0.00090 -0.00140 -0.00049 2.85129 R10 2.05109 0.00000 0.00001 0.00033 0.00035 2.05144 R11 2.04966 0.00005 -0.00017 0.00040 0.00022 2.04988 R12 2.48661 0.00044 -0.00021 0.00097 0.00075 2.48736 R13 2.03516 -0.00002 0.00000 -0.00003 -0.00003 2.03513 R14 2.03074 0.00004 -0.00008 0.00014 0.00006 2.03080 R15 2.02844 -0.00002 -0.00004 -0.00001 -0.00005 2.02839 A1 1.94019 0.00044 0.00019 0.00284 0.00304 1.94323 A2 1.91889 -0.00003 -0.00057 0.00098 0.00041 1.91930 A3 1.92160 -0.00020 -0.00075 -0.00111 -0.00187 1.91973 A4 1.90957 -0.00016 0.00023 -0.00051 -0.00027 1.90930 A5 1.89072 -0.00005 0.00075 -0.00042 0.00032 1.89104 A6 1.88171 0.00000 0.00017 -0.00195 -0.00178 1.87993 A7 2.17815 0.00000 -0.00019 0.00060 0.00040 2.17855 A8 2.01607 -0.00002 0.00043 -0.00063 -0.00021 2.01586 A9 2.08869 0.00002 -0.00017 0.00014 -0.00005 2.08864 A10 2.12691 0.00002 -0.00037 0.00046 0.00010 2.12701 A11 2.12601 0.00004 -0.00009 0.00032 0.00023 2.12624 A12 2.03026 -0.00006 0.00045 -0.00078 -0.00033 2.02993 A13 1.94019 0.00044 0.00019 0.00284 0.00304 1.94323 A14 1.89072 -0.00005 0.00075 -0.00042 0.00032 1.89104 A15 1.90957 -0.00016 0.00023 -0.00051 -0.00027 1.90930 A16 1.92160 -0.00020 -0.00075 -0.00111 -0.00187 1.91973 A17 1.91889 -0.00003 -0.00057 0.00098 0.00041 1.91930 A18 1.88171 0.00000 0.00017 -0.00195 -0.00178 1.87993 A19 2.17815 0.00000 -0.00019 0.00060 0.00040 2.17855 A20 2.01607 -0.00002 0.00043 -0.00063 -0.00021 2.01586 A21 2.08869 0.00002 -0.00017 0.00014 -0.00005 2.08864 A22 2.12601 0.00004 -0.00009 0.00032 0.00023 2.12624 A23 2.12691 0.00002 -0.00037 0.00046 0.00010 2.12701 A24 2.03026 -0.00006 0.00045 -0.00078 -0.00033 2.02993 D1 -1.98492 -0.00008 -0.01210 -0.00416 -0.01626 -2.00118 D2 1.13124 0.00006 -0.00952 0.00044 -0.00908 1.12216 D3 0.13226 -0.00002 -0.01206 -0.00226 -0.01432 0.11794 D4 -3.03476 0.00012 -0.00948 0.00234 -0.00714 -3.04191 D5 2.20296 -0.00016 -0.01267 -0.00473 -0.01740 2.18556 D6 -0.96406 -0.00002 -0.01009 -0.00014 -0.01022 -0.97428 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.02807 0.00002 0.00032 -0.00011 0.00022 1.02828 D9 -1.01897 0.00014 -0.00043 0.00274 0.00231 -1.01665 D10 1.01897 -0.00014 0.00043 -0.00274 -0.00231 1.01665 D11 -1.09456 -0.00012 0.00075 -0.00285 -0.00210 -1.09666 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.02807 -0.00002 -0.00032 0.00011 -0.00022 -1.02828 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09456 0.00012 -0.00075 0.00285 0.00210 1.09666 D16 3.11910 0.00016 0.00281 0.00389 0.00670 3.12580 D17 -0.02614 0.00013 0.00322 0.00384 0.00705 -0.01909 D18 0.00392 0.00001 0.00011 -0.00087 -0.00076 0.00317 D19 -3.14132 -0.00001 0.00052 -0.00093 -0.00040 3.14146 D20 1.98492 0.00008 0.01210 0.00416 0.01626 2.00118 D21 -1.13124 -0.00006 0.00952 -0.00044 0.00908 -1.12216 D22 -2.20296 0.00016 0.01267 0.00473 0.01740 -2.18556 D23 0.96406 0.00002 0.01009 0.00014 0.01022 0.97428 D24 -0.13226 0.00002 0.01206 0.00226 0.01432 -0.11794 D25 3.03476 -0.00012 0.00948 -0.00234 0.00714 3.04191 D26 0.02614 -0.00013 -0.00322 -0.00384 -0.00705 0.01909 D27 -3.11910 -0.00016 -0.00281 -0.00389 -0.00670 -3.12580 D28 3.14132 0.00001 -0.00052 0.00093 0.00040 -3.14146 D29 -0.00392 -0.00001 -0.00011 0.00087 0.00076 -0.00317 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.021378 0.001800 NO RMS Displacement 0.007981 0.001200 NO Predicted change in Energy=-7.877023D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647246 -0.395143 -0.649592 2 6 0 0.396059 0.807785 -1.525065 3 6 0 -0.005457 0.755199 -2.777481 4 6 0 -0.356134 -0.451845 0.534254 5 6 0 -0.104946 -1.654773 1.409728 6 6 0 0.296569 -1.602186 2.662143 7 1 0 0.564185 -1.303919 -1.236028 8 1 0 1.653150 -0.354997 -0.243371 9 1 0 0.550569 1.764073 -1.054483 10 1 0 -0.183480 1.643385 -3.353303 11 1 0 -0.170294 -0.179802 -3.280947 12 1 0 -1.362038 -0.491991 0.128034 13 1 0 -0.273073 0.456931 1.120691 14 1 0 -0.259456 -2.611060 0.939145 15 1 0 0.461407 -0.667186 3.165610 16 1 0 0.474593 -2.490373 3.237965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508835 0.000000 3 C 2.505438 1.316254 0.000000 4 C 1.552893 2.528489 3.542247 0.000000 5 C 2.528489 3.863703 4.832243 1.508835 0.000000 6 C 3.542247 4.832243 5.936160 2.505438 1.316254 7 H 1.084749 2.138013 2.634489 2.169543 2.751519 8 H 1.085573 2.138944 3.225713 2.156688 2.740995 9 H 2.198976 1.076943 2.072610 2.873410 4.265036 10 H 3.486511 2.092019 1.073377 4.419603 5.794003 11 H 2.763834 2.092655 1.074651 3.829400 4.917544 12 H 2.156688 2.740995 3.440612 1.085573 2.138944 13 H 2.169543 2.751519 3.918714 1.084749 2.138013 14 H 2.873410 4.265036 5.020909 2.198976 1.076943 15 H 3.829400 4.917544 6.128741 2.763834 2.092655 16 H 4.419603 5.794003 6.851990 3.486511 2.092019 6 7 8 9 10 6 C 0.000000 7 H 3.918714 0.000000 8 H 3.440612 1.752616 0.000000 9 H 5.020909 3.073388 2.522706 0.000000 10 H 6.851990 3.705193 4.127761 2.416188 0.000000 11 H 6.128741 2.446384 3.547184 3.042275 1.824670 12 H 3.225713 2.496042 3.041063 3.185315 4.250709 13 H 2.634489 3.058711 2.496042 2.668030 4.629505 14 H 2.072610 2.668030 3.185315 4.875703 6.044104 15 H 1.074651 4.448641 3.624757 4.871155 6.946282 16 H 1.073377 4.629505 4.250709 6.044104 7.808062 11 12 13 14 15 11 H 0.000000 12 H 3.624757 0.000000 13 H 4.448641 1.752616 0.000000 14 H 4.871155 2.522706 3.073388 0.000000 15 H 6.495744 3.547184 2.446384 3.042275 0.000000 16 H 6.946282 4.127761 3.705193 2.416188 1.824670 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.501690 0.028351 -0.591923 2 6 0 0.250502 1.231279 -1.467396 3 6 0 -0.151013 1.178692 -2.719812 4 6 0 -0.501690 -0.028351 0.591923 5 6 0 -0.250502 -1.231279 1.467396 6 6 0 0.151013 -1.178692 2.719812 7 1 0 0.418629 -0.880425 -1.178359 8 1 0 1.507594 0.068497 -0.185703 9 1 0 0.405012 2.187567 -0.996814 10 1 0 -0.329036 2.066879 -3.295634 11 1 0 -0.315851 0.243692 -3.223279 12 1 0 -1.507594 -0.068497 0.185703 13 1 0 -0.418629 0.880425 1.178359 14 1 0 -0.405012 -2.187567 0.996814 15 1 0 0.315851 -0.243692 3.223279 16 1 0 0.329036 -2.066879 3.295634 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9041578 1.3638620 1.3466674 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0930655421 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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. Keep R1 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.692535216 A.U. after 9 cycles Convg = 0.3734D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043156 -0.000053167 -0.000040033 2 6 -0.000018287 0.000058065 -0.000131404 3 6 0.000035383 -0.000019418 0.000134035 4 6 0.000043156 0.000053167 0.000040033 5 6 0.000018287 -0.000058065 0.000131404 6 6 -0.000035383 0.000019418 -0.000134035 7 1 0.000010247 -0.000011021 -0.000013060 8 1 -0.000021220 0.000026887 -0.000003704 9 1 0.000005342 0.000000107 -0.000005554 10 1 0.000003227 0.000003263 0.000009998 11 1 0.000007064 -0.000005982 0.000002811 12 1 0.000021220 -0.000026887 0.000003704 13 1 -0.000010247 0.000011021 0.000013060 14 1 -0.000005342 -0.000000107 0.000005554 15 1 -0.000007064 0.000005982 -0.000002811 16 1 -0.000003227 -0.000003263 -0.000009998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134035 RMS 0.000045054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000152770 RMS 0.000030238 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 1.00D+00 RLast= 4.76D-02 DXMaxT set to 8.28D-01 Eigenvalues --- 0.00082 0.00206 0.00377 0.02389 0.02542 Eigenvalues --- 0.03540 0.03616 0.04983 0.05095 0.05308 Eigenvalues --- 0.05396 0.05431 0.05635 0.08476 0.08867 Eigenvalues --- 0.11872 0.12074 0.12309 0.12976 0.13500 Eigenvalues --- 0.15152 0.15697 0.16204 0.19893 0.20046 Eigenvalues --- 0.20767 0.25175 0.29571 0.29637 0.32745 Eigenvalues --- 0.39963 0.40204 0.40234 0.40556 0.40581 Eigenvalues --- 0.40719 0.40719 0.40730 0.40767 0.40811 Eigenvalues --- 0.60020 0.667351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.69502978D-07. Quartic linear search produced a step of -0.00153. Iteration 1 RMS(Cart)= 0.00019039 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85129 0.00002 0.00000 0.00012 0.00012 2.85141 R2 2.93454 0.00002 0.00000 -0.00001 -0.00001 2.93453 R3 2.04988 0.00002 0.00000 0.00002 0.00002 2.04989 R4 2.05144 -0.00002 0.00000 -0.00003 -0.00004 2.05140 R5 2.48736 -0.00015 0.00000 -0.00022 -0.00022 2.48714 R6 2.03513 0.00000 0.00000 -0.00002 -0.00002 2.03511 R7 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R8 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R9 2.85129 0.00002 0.00000 0.00012 0.00012 2.85141 R10 2.05144 -0.00002 0.00000 -0.00003 -0.00004 2.05140 R11 2.04988 0.00002 0.00000 0.00002 0.00002 2.04989 R12 2.48736 -0.00015 0.00000 -0.00022 -0.00022 2.48714 R13 2.03513 0.00000 0.00000 -0.00002 -0.00002 2.03511 R14 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R15 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A1 1.94323 0.00003 0.00000 0.00014 0.00013 1.94336 A2 1.91930 -0.00001 0.00000 0.00004 0.00004 1.91934 A3 1.91973 -0.00003 0.00000 -0.00028 -0.00028 1.91945 A4 1.90930 0.00000 0.00000 0.00015 0.00015 1.90945 A5 1.89104 -0.00001 0.00000 -0.00010 -0.00010 1.89094 A6 1.87993 0.00001 0.00000 0.00006 0.00006 1.87999 A7 2.17855 -0.00004 0.00000 -0.00020 -0.00020 2.17834 A8 2.01586 0.00003 0.00000 0.00008 0.00008 2.01594 A9 2.08864 0.00002 0.00000 0.00012 0.00012 2.08876 A10 2.12701 -0.00001 0.00000 -0.00002 -0.00002 2.12698 A11 2.12624 0.00000 0.00000 -0.00002 -0.00002 2.12622 A12 2.02993 0.00001 0.00000 0.00005 0.00005 2.02998 A13 1.94323 0.00003 0.00000 0.00014 0.00013 1.94336 A14 1.89104 -0.00001 0.00000 -0.00010 -0.00010 1.89094 A15 1.90930 0.00000 0.00000 0.00015 0.00015 1.90945 A16 1.91973 -0.00003 0.00000 -0.00028 -0.00028 1.91945 A17 1.91930 -0.00001 0.00000 0.00004 0.00004 1.91934 A18 1.87993 0.00001 0.00000 0.00006 0.00006 1.87999 A19 2.17855 -0.00004 0.00000 -0.00020 -0.00020 2.17834 A20 2.01586 0.00003 0.00000 0.00008 0.00008 2.01594 A21 2.08864 0.00002 0.00000 0.00012 0.00012 2.08876 A22 2.12624 0.00000 0.00000 -0.00002 -0.00002 2.12622 A23 2.12701 -0.00001 0.00000 -0.00002 -0.00002 2.12698 A24 2.02993 0.00001 0.00000 0.00005 0.00005 2.02998 D1 -2.00118 -0.00001 0.00002 -0.00012 -0.00010 -2.00128 D2 1.12216 -0.00001 0.00001 0.00007 0.00008 1.12224 D3 0.11794 0.00001 0.00002 0.00019 0.00021 0.11815 D4 -3.04191 0.00001 0.00001 0.00037 0.00038 -3.04152 D5 2.18556 0.00000 0.00003 0.00011 0.00013 2.18569 D6 -0.97428 0.00000 0.00002 0.00029 0.00031 -0.97398 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 1.02828 0.00002 0.00000 0.00033 0.00033 1.02862 D9 -1.01665 0.00001 0.00000 0.00024 0.00024 -1.01642 D10 1.01665 -0.00001 0.00000 -0.00024 -0.00024 1.01642 D11 -1.09666 0.00000 0.00000 0.00009 0.00010 -1.09656 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.02828 -0.00002 0.00000 -0.00033 -0.00033 -1.02862 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09666 0.00000 0.00000 -0.00009 -0.00010 1.09656 D16 3.12580 0.00000 -0.00001 0.00014 0.00013 3.12592 D17 -0.01909 0.00000 -0.00001 0.00005 0.00004 -0.01906 D18 0.00317 0.00000 0.00000 -0.00006 -0.00006 0.00311 D19 3.14146 -0.00001 0.00000 -0.00015 -0.00015 3.14131 D20 2.00118 0.00001 -0.00002 0.00012 0.00010 2.00128 D21 -1.12216 0.00001 -0.00001 -0.00007 -0.00008 -1.12224 D22 -2.18556 0.00000 -0.00003 -0.00011 -0.00013 -2.18569 D23 0.97428 0.00000 -0.00002 -0.00029 -0.00031 0.97398 D24 -0.11794 -0.00001 -0.00002 -0.00019 -0.00021 -0.11815 D25 3.04191 -0.00001 -0.00001 -0.00037 -0.00038 3.04152 D26 0.01909 0.00000 0.00001 -0.00005 -0.00004 0.01906 D27 -3.12580 0.00000 0.00001 -0.00014 -0.00013 -3.12592 D28 -3.14146 0.00001 0.00000 0.00015 0.00015 -3.14131 D29 -0.00317 0.00000 0.00000 0.00006 0.00006 -0.00311 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000518 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-8.476944D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5088 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5529 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0847 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3163 -DE/DX = -0.0002 ! ! R6 R(2,9) 1.0769 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0734 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0747 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5088 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0856 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0847 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3163 -DE/DX = -0.0002 ! ! R13 R(5,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,4) 111.3388 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.9676 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.9926 -DE/DX = 0.0 ! ! A4 A(4,1,7) 109.3947 -DE/DX = 0.0 ! ! A5 A(4,1,8) 108.3485 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7121 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.8215 -DE/DX = 0.0 ! ! A8 A(1,2,9) 115.5001 -DE/DX = 0.0 ! ! A9 A(3,2,9) 119.6703 -DE/DX = 0.0 ! ! A10 A(2,3,10) 121.8686 -DE/DX = 0.0 ! ! A11 A(2,3,11) 121.8246 -DE/DX = 0.0 ! ! A12 A(10,3,11) 116.3065 -DE/DX = 0.0 ! ! A13 A(1,4,5) 111.3388 -DE/DX = 0.0 ! ! A14 A(1,4,12) 108.3485 -DE/DX = 0.0 ! ! A15 A(1,4,13) 109.3947 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.9926 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.9676 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.7121 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.8215 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.5001 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.6703 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8246 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8686 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3065 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -114.6593 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 64.2949 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 6.7573 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -174.2884 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 125.2234 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -55.8223 -DE/DX = 0.0 ! ! D7 D(2,1,4,5) -180.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,12) 58.9162 -DE/DX = 0.0 ! ! D9 D(2,1,4,13) -58.25 -DE/DX = 0.0 ! ! D10 D(7,1,4,5) 58.25 -DE/DX = 0.0 ! ! D11 D(7,1,4,12) -62.8337 -DE/DX = 0.0 ! ! D12 D(7,1,4,13) 180.0 -DE/DX = 0.0 ! ! D13 D(8,1,4,5) -58.9162 -DE/DX = 0.0 ! ! D14 D(8,1,4,12) 180.0 -DE/DX = 0.0 ! ! D15 D(8,1,4,13) 62.8337 -DE/DX = 0.0 ! ! D16 D(1,2,3,10) 179.0951 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) -1.0938 -DE/DX = 0.0 ! ! D18 D(9,2,3,10) 0.1814 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) 179.9924 -DE/DX = 0.0 ! ! D20 D(1,4,5,6) 114.6593 -DE/DX = 0.0 ! ! D21 D(1,4,5,14) -64.2949 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -125.2234 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 55.8223 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -6.7573 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 174.2884 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 1.0938 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -179.0951 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -179.9924 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -0.1814 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647246 -0.395143 -0.649592 2 6 0 0.396059 0.807785 -1.525065 3 6 0 -0.005457 0.755199 -2.777481 4 6 0 -0.356134 -0.451845 0.534254 5 6 0 -0.104946 -1.654773 1.409728 6 6 0 0.296569 -1.602186 2.662143 7 1 0 0.564185 -1.303919 -1.236028 8 1 0 1.653150 -0.354997 -0.243371 9 1 0 0.550569 1.764073 -1.054483 10 1 0 -0.183480 1.643385 -3.353303 11 1 0 -0.170294 -0.179802 -3.280947 12 1 0 -1.362038 -0.491991 0.128034 13 1 0 -0.273073 0.456931 1.120691 14 1 0 -0.259456 -2.611060 0.939145 15 1 0 0.461407 -0.667186 3.165610 16 1 0 0.474593 -2.490373 3.237965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508835 0.000000 3 C 2.505438 1.316254 0.000000 4 C 1.552893 2.528489 3.542247 0.000000 5 C 2.528489 3.863703 4.832243 1.508835 0.000000 6 C 3.542247 4.832243 5.936160 2.505438 1.316254 7 H 1.084749 2.138013 2.634489 2.169543 2.751519 8 H 1.085573 2.138944 3.225713 2.156688 2.740995 9 H 2.198976 1.076943 2.072610 2.873410 4.265036 10 H 3.486511 2.092019 1.073377 4.419603 5.794003 11 H 2.763834 2.092655 1.074651 3.829400 4.917544 12 H 2.156688 2.740995 3.440612 1.085573 2.138944 13 H 2.169543 2.751519 3.918714 1.084749 2.138013 14 H 2.873410 4.265036 5.020909 2.198976 1.076943 15 H 3.829400 4.917544 6.128741 2.763834 2.092655 16 H 4.419603 5.794003 6.851990 3.486511 2.092019 6 7 8 9 10 6 C 0.000000 7 H 3.918714 0.000000 8 H 3.440612 1.752616 0.000000 9 H 5.020909 3.073388 2.522706 0.000000 10 H 6.851990 3.705193 4.127761 2.416188 0.000000 11 H 6.128741 2.446384 3.547184 3.042275 1.824670 12 H 3.225713 2.496042 3.041063 3.185315 4.250709 13 H 2.634489 3.058711 2.496042 2.668030 4.629505 14 H 2.072610 2.668030 3.185315 4.875703 6.044104 15 H 1.074651 4.448641 3.624757 4.871155 6.946282 16 H 1.073377 4.629505 4.250709 6.044104 7.808062 11 12 13 14 15 11 H 0.000000 12 H 3.624757 0.000000 13 H 4.448641 1.752616 0.000000 14 H 4.871155 2.522706 3.073388 0.000000 15 H 6.495744 3.547184 2.446384 3.042275 0.000000 16 H 6.946282 4.127761 3.705193 2.416188 1.824670 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.501690 0.028351 -0.591923 2 6 0 0.250502 1.231279 -1.467396 3 6 0 -0.151013 1.178692 -2.719812 4 6 0 -0.501690 -0.028351 0.591923 5 6 0 -0.250502 -1.231279 1.467396 6 6 0 0.151013 -1.178692 2.719812 7 1 0 0.418629 -0.880425 -1.178359 8 1 0 1.507594 0.068497 -0.185703 9 1 0 0.405012 2.187567 -0.996814 10 1 0 -0.329036 2.066879 -3.295634 11 1 0 -0.315851 0.243692 -3.223279 12 1 0 -1.507594 -0.068497 0.185703 13 1 0 -0.418629 0.880425 1.178359 14 1 0 -0.405012 -2.187567 0.996814 15 1 0 0.315851 -0.243692 3.223279 16 1 0 0.329036 -2.066879 3.295634 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9041578 1.3638620 1.3466674 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17278 -11.17257 -11.16818 -11.16798 -11.15789 Alpha occ. eigenvalues -- -11.15789 -1.09910 -1.05399 -0.97642 -0.86631 Alpha occ. eigenvalues -- -0.76234 -0.75262 -0.65915 -0.63804 -0.61329 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52797 -0.49668 -0.48255 Alpha occ. eigenvalues -- -0.46369 -0.37253 -0.35295 Alpha virt. eigenvalues -- 0.18367 0.19657 0.28202 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32314 0.33425 0.34210 0.37388 0.37415 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43782 0.51320 0.53022 Alpha virt. eigenvalues -- 0.60384 0.60430 0.85539 0.90357 0.92876 Alpha virt. eigenvalues -- 0.94066 0.98694 0.99998 1.01558 1.01847 Alpha virt. eigenvalues -- 1.09458 1.10504 1.11888 1.12364 1.12458 Alpha virt. eigenvalues -- 1.19319 1.21505 1.27299 1.30307 1.33137 Alpha virt. eigenvalues -- 1.36145 1.36847 1.39495 1.39598 1.42243 Alpha virt. eigenvalues -- 1.43030 1.46176 1.62118 1.66277 1.72134 Alpha virt. eigenvalues -- 1.76258 1.81090 1.98556 2.16363 2.22791 Alpha virt. eigenvalues -- 2.52948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462993 0.273806 -0.080038 0.234608 -0.082204 0.000761 2 C 0.273806 5.268786 0.544620 -0.082204 0.004462 -0.000055 3 C -0.080038 0.544620 5.195512 0.000761 -0.000055 0.000000 4 C 0.234608 -0.082204 0.000761 5.462993 0.273806 -0.080038 5 C -0.082204 0.004462 -0.000055 0.273806 5.268786 0.544620 6 C 0.000761 -0.000055 0.000000 -0.080038 0.544620 5.195512 7 H 0.391633 -0.049640 0.001782 -0.043523 -0.000107 0.000182 8 H 0.382664 -0.045473 0.000947 -0.049108 0.000965 0.000917 9 H -0.040171 0.398228 -0.040988 -0.000141 -0.000032 0.000002 10 H 0.002626 -0.051128 0.396003 -0.000070 0.000001 0.000000 11 H -0.001945 -0.054792 0.399782 0.000056 -0.000001 0.000000 12 H -0.049108 0.000965 0.000917 0.382664 -0.045473 0.000947 13 H -0.043523 -0.000107 0.000182 0.391633 -0.049640 0.001782 14 H -0.000141 -0.000032 0.000002 -0.040171 0.398228 -0.040988 15 H 0.000056 -0.000001 0.000000 -0.001945 -0.054792 0.399782 16 H -0.000070 0.000001 0.000000 0.002626 -0.051128 0.396003 7 8 9 10 11 12 1 C 0.391633 0.382664 -0.040171 0.002626 -0.001945 -0.049108 2 C -0.049640 -0.045473 0.398228 -0.051128 -0.054792 0.000965 3 C 0.001782 0.000947 -0.040988 0.396003 0.399782 0.000917 4 C -0.043523 -0.049108 -0.000141 -0.000070 0.000056 0.382664 5 C -0.000107 0.000965 -0.000032 0.000001 -0.000001 -0.045473 6 C 0.000182 0.000917 0.000002 0.000000 0.000000 0.000947 7 H 0.499316 -0.022578 0.002213 0.000055 0.002262 -0.001045 8 H -0.022578 0.500904 -0.000552 -0.000059 0.000057 0.003364 9 H 0.002213 -0.000552 0.459352 -0.002115 0.002310 0.000209 10 H 0.000055 -0.000059 -0.002115 0.466141 -0.021673 -0.000010 11 H 0.002262 0.000057 0.002310 -0.021673 0.469541 0.000062 12 H -0.001045 0.003364 0.000209 -0.000010 0.000062 0.500904 13 H 0.002816 -0.001045 0.001406 0.000000 0.000003 -0.022578 14 H 0.001406 0.000209 0.000000 0.000000 0.000000 -0.000552 15 H 0.000003 0.000062 0.000000 0.000000 0.000000 0.000057 16 H 0.000000 -0.000010 0.000000 0.000000 0.000000 -0.000059 13 14 15 16 1 C -0.043523 -0.000141 0.000056 -0.000070 2 C -0.000107 -0.000032 -0.000001 0.000001 3 C 0.000182 0.000002 0.000000 0.000000 4 C 0.391633 -0.040171 -0.001945 0.002626 5 C -0.049640 0.398228 -0.054792 -0.051128 6 C 0.001782 -0.040988 0.399782 0.396003 7 H 0.002816 0.001406 0.000003 0.000000 8 H -0.001045 0.000209 0.000062 -0.000010 9 H 0.001406 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000003 0.000000 0.000000 0.000000 12 H -0.022578 -0.000552 0.000057 -0.000059 13 H 0.499316 0.002213 0.002262 0.000055 14 H 0.002213 0.459352 0.002310 -0.002115 15 H 0.002262 0.002310 0.469541 -0.021673 16 H 0.000055 -0.002115 -0.021673 0.466141 Mulliken atomic charges: 1 1 C -0.451947 2 C -0.207436 3 C -0.419426 4 C -0.451947 5 C -0.207436 6 C -0.419426 7 H 0.215226 8 H 0.228734 9 H 0.220280 10 H 0.210229 11 H 0.204340 12 H 0.228734 13 H 0.215226 14 H 0.220280 15 H 0.204340 16 H 0.210229 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007986 2 C 0.012844 3 C -0.004858 4 C -0.007986 5 C 0.012844 6 C -0.004858 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 910.2620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9242 YY= -36.7545 ZZ= -38.5094 XY= 0.2381 XZ= 1.9116 YZ= 0.8962 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8615 YY= 2.3082 ZZ= 0.5533 XY= 0.2381 XZ= 1.9116 YZ= 0.8962 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.7277 YYYY= -283.7756 ZZZZ= -833.5849 XXXY= -3.2830 XXXZ= 5.1871 YYYX= -2.9687 YYYZ= 182.6905 ZZZX= 32.6405 ZZZY= 188.2059 XXYY= -72.1110 XXZZ= -179.3420 YYZZ= -180.0959 XXYZ= 75.2121 YYXZ= 5.7973 ZZXY= -11.0779 N-N= 2.130930655421D+02 E-N=-9.643604289212D+02 KE= 2.312822803648D+02 Symmetry AG KE= 1.171596507920D+02 Symmetry AU KE= 1.141226295727D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|28-Oct-2012|0||# OPT=CALCFC F REQ HF/3-21G GEOM=CONNECTIVITY||Title Card Required||0,1|C,0.501689977 5,0.0283508602,-0.5919228717|C,0.2505023825,1.2312787523,-1.4673963677 |C,-0.1510130706,1.1786924575,-2.7198121193|C,-0.5016899775,-0.0283508 602,0.5919228717|C,-0.2505023825,-1.2312787523,1.4673963677|C,0.151013 0706,-1.1786924575,2.7198121193|H,0.4186289956,-0.8804247467,-1.178359 3507|H,1.507593801,0.0684969249,-0.185702505|H,0.4050122526,2.18756654 46,-0.9968141977|H,-0.3290364624,2.0668791581,-3.2956337802|H,-0.31585 0675,0.2436920644,-3.2232786979|H,-1.507593801,-0.0684969249,0.1857025 05|H,-0.4186289956,0.8804247467,1.1783593507|H,-0.4050122526,-2.187566 5446,0.9968141977|H,0.315850675,-0.2436920644,3.2232786979|H,0.3290364 624,-2.0668791581,3.2956337802||Version=IA32W-G03RevC.01|State=1-AG|HF =-231.6925352|RMSD=3.734e-009|RMSF=4.505e-005|Dipole=0.,0.,0.|PG=CI [X (C6H10)]||@ BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Oct 28 14:32:28 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11,27=262144000/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\Users\user\Desktop\Anti 2\hexadiene 8 hf opt freq.chk Charge = 0 Multiplicity = 1 C,0,0.5016899775,0.0283508602,-0.5919228717 C,0,0.2505023825,1.2312787523,-1.4673963677 C,0,-0.1510130706,1.1786924575,-2.7198121193 C,0,-0.5016899775,-0.0283508602,0.5919228717 C,0,-0.2505023825,-1.2312787523,1.4673963677 C,0,0.1510130706,-1.1786924575,2.7198121193 H,0,0.4186289956,-0.8804247467,-1.1783593507 H,0,1.507593801,0.0684969249,-0.185702505 H,0,0.4050122526,2.1875665446,-0.9968141977 H,0,-0.3290364624,2.0668791581,-3.2956337802 H,0,-0.315850675,0.2436920644,-3.2232786979 H,0,-1.507593801,-0.0684969249,0.185702505 H,0,-0.4186289956,0.8804247467,1.1783593507 H,0,-0.4050122526,-2.1875665446,0.9968141977 H,0,0.315850675,-0.2436920644,3.2232786979 H,0,0.3290364624,-2.0668791581,3.2956337802 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5088 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5529 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0847 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0856 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3163 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0769 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0734 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0747 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5088 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0847 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3163 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0769 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.0747 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.0734 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 111.3388 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.9676 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 109.9926 calculate D2E/DX2 analytically ! ! A4 A(4,1,7) 109.3947 calculate D2E/DX2 analytically ! ! A5 A(4,1,8) 108.3485 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 107.7121 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.8215 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 115.5001 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 119.6703 calculate D2E/DX2 analytically ! ! A10 A(2,3,10) 121.8686 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 121.8246 calculate D2E/DX2 analytically ! ! A12 A(10,3,11) 116.3065 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 111.3388 calculate D2E/DX2 analytically ! ! A14 A(1,4,12) 108.3485 calculate D2E/DX2 analytically ! ! A15 A(1,4,13) 109.3947 calculate D2E/DX2 analytically ! ! A16 A(5,4,12) 109.9926 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 109.9676 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 107.7121 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 124.8215 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 115.5001 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 119.6703 calculate D2E/DX2 analytically ! ! A22 A(5,6,15) 121.8246 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 121.8686 calculate D2E/DX2 analytically ! ! A24 A(15,6,16) 116.3065 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -114.6593 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 64.2949 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 6.7573 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) -174.2884 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 125.2234 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) -55.8223 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,12) 58.9162 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,13) -58.25 calculate D2E/DX2 analytically ! ! D10 D(7,1,4,5) 58.25 calculate D2E/DX2 analytically ! ! D11 D(7,1,4,12) -62.8337 calculate D2E/DX2 analytically ! ! D12 D(7,1,4,13) 180.0 calculate D2E/DX2 analytically ! ! D13 D(8,1,4,5) -58.9162 calculate D2E/DX2 analytically ! ! D14 D(8,1,4,12) 180.0 calculate D2E/DX2 analytically ! ! D15 D(8,1,4,13) 62.8337 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,10) 179.0951 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,11) -1.0938 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,10) 0.1814 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,11) 179.9924 calculate D2E/DX2 analytically ! ! D20 D(1,4,5,6) 114.6593 calculate D2E/DX2 analytically ! ! D21 D(1,4,5,14) -64.2949 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,6) -125.2234 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,14) 55.8223 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,6) -6.7573 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,14) 174.2884 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,15) 1.0938 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,16) -179.0951 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,15) -179.9924 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,16) -0.1814 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.501690 0.028351 -0.591923 2 6 0 0.250502 1.231279 -1.467396 3 6 0 -0.151013 1.178692 -2.719812 4 6 0 -0.501690 -0.028351 0.591923 5 6 0 -0.250502 -1.231279 1.467396 6 6 0 0.151013 -1.178692 2.719812 7 1 0 0.418629 -0.880425 -1.178359 8 1 0 1.507594 0.068497 -0.185703 9 1 0 0.405012 2.187567 -0.996814 10 1 0 -0.329036 2.066879 -3.295634 11 1 0 -0.315851 0.243692 -3.223279 12 1 0 -1.507594 -0.068497 0.185703 13 1 0 -0.418629 0.880425 1.178359 14 1 0 -0.405012 -2.187567 0.996814 15 1 0 0.315851 -0.243692 3.223279 16 1 0 0.329036 -2.066879 3.295634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508835 0.000000 3 C 2.505438 1.316254 0.000000 4 C 1.552893 2.528489 3.542247 0.000000 5 C 2.528489 3.863703 4.832243 1.508835 0.000000 6 C 3.542247 4.832243 5.936160 2.505438 1.316254 7 H 1.084749 2.138013 2.634489 2.169543 2.751519 8 H 1.085573 2.138944 3.225713 2.156688 2.740995 9 H 2.198976 1.076943 2.072610 2.873410 4.265036 10 H 3.486511 2.092019 1.073377 4.419603 5.794003 11 H 2.763834 2.092655 1.074651 3.829400 4.917544 12 H 2.156688 2.740995 3.440612 1.085573 2.138944 13 H 2.169543 2.751519 3.918714 1.084749 2.138013 14 H 2.873410 4.265036 5.020909 2.198976 1.076943 15 H 3.829400 4.917544 6.128741 2.763834 2.092655 16 H 4.419603 5.794003 6.851990 3.486511 2.092019 6 7 8 9 10 6 C 0.000000 7 H 3.918714 0.000000 8 H 3.440612 1.752616 0.000000 9 H 5.020909 3.073388 2.522706 0.000000 10 H 6.851990 3.705193 4.127761 2.416188 0.000000 11 H 6.128741 2.446384 3.547184 3.042275 1.824670 12 H 3.225713 2.496042 3.041063 3.185315 4.250709 13 H 2.634489 3.058711 2.496042 2.668030 4.629505 14 H 2.072610 2.668030 3.185315 4.875703 6.044104 15 H 1.074651 4.448641 3.624757 4.871155 6.946282 16 H 1.073377 4.629505 4.250709 6.044104 7.808062 11 12 13 14 15 11 H 0.000000 12 H 3.624757 0.000000 13 H 4.448641 1.752616 0.000000 14 H 4.871155 2.522706 3.073388 0.000000 15 H 6.495744 3.547184 2.446384 3.042275 0.000000 16 H 6.946282 4.127761 3.705193 2.416188 1.824670 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.501690 0.028351 -0.591923 2 6 0 0.250502 1.231279 -1.467396 3 6 0 -0.151013 1.178692 -2.719812 4 6 0 -0.501690 -0.028351 0.591923 5 6 0 -0.250502 -1.231279 1.467396 6 6 0 0.151013 -1.178692 2.719812 7 1 0 0.418629 -0.880425 -1.178359 8 1 0 1.507594 0.068497 -0.185703 9 1 0 0.405012 2.187567 -0.996814 10 1 0 -0.329036 2.066879 -3.295634 11 1 0 -0.315851 0.243692 -3.223279 12 1 0 -1.507594 -0.068497 0.185703 13 1 0 -0.418629 0.880425 1.178359 14 1 0 -0.405012 -2.187567 0.996814 15 1 0 0.315851 -0.243692 3.223279 16 1 0 0.329036 -2.066879 3.295634 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9041578 1.3638620 1.3466674 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0930655421 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the checkpoint file: C:\Users\user\Desktop\Anti 2\hexadiene 8 hf opt freq.chk Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.692535216 A.U. after 1 cycles Convg = 0.1094D-08 -V/T = 2.0018 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4252246. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 1.03D-15 Conv= 1.00D-12. Inverted reduced A of dimension 27 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4252438. There are 27 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 15 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.77D-15 Conv= 1.00D-12. Inverted reduced A of dimension 183 with in-core refinement. Isotropic polarizability for W= 0.000000 57.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17278 -11.17257 -11.16818 -11.16798 -11.15789 Alpha occ. eigenvalues -- -11.15789 -1.09910 -1.05399 -0.97642 -0.86631 Alpha occ. eigenvalues -- -0.76234 -0.75262 -0.65915 -0.63804 -0.61329 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52797 -0.49668 -0.48255 Alpha occ. eigenvalues -- -0.46369 -0.37253 -0.35295 Alpha virt. eigenvalues -- 0.18367 0.19657 0.28202 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32314 0.33425 0.34210 0.37388 0.37415 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43782 0.51320 0.53022 Alpha virt. eigenvalues -- 0.60384 0.60430 0.85539 0.90357 0.92876 Alpha virt. eigenvalues -- 0.94066 0.98694 0.99998 1.01558 1.01847 Alpha virt. eigenvalues -- 1.09458 1.10504 1.11888 1.12364 1.12458 Alpha virt. eigenvalues -- 1.19319 1.21505 1.27299 1.30307 1.33137 Alpha virt. eigenvalues -- 1.36145 1.36847 1.39495 1.39598 1.42243 Alpha virt. eigenvalues -- 1.43030 1.46176 1.62118 1.66277 1.72134 Alpha virt. eigenvalues -- 1.76258 1.81090 1.98556 2.16363 2.22791 Alpha virt. eigenvalues -- 2.52948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462993 0.273806 -0.080038 0.234608 -0.082204 0.000761 2 C 0.273806 5.268786 0.544620 -0.082204 0.004462 -0.000055 3 C -0.080038 0.544620 5.195512 0.000761 -0.000055 0.000000 4 C 0.234608 -0.082204 0.000761 5.462993 0.273806 -0.080038 5 C -0.082204 0.004462 -0.000055 0.273806 5.268786 0.544620 6 C 0.000761 -0.000055 0.000000 -0.080038 0.544620 5.195512 7 H 0.391633 -0.049640 0.001782 -0.043523 -0.000107 0.000182 8 H 0.382664 -0.045473 0.000947 -0.049108 0.000965 0.000917 9 H -0.040171 0.398228 -0.040988 -0.000141 -0.000032 0.000002 10 H 0.002626 -0.051128 0.396003 -0.000070 0.000001 0.000000 11 H -0.001945 -0.054792 0.399782 0.000056 -0.000001 0.000000 12 H -0.049108 0.000965 0.000917 0.382664 -0.045473 0.000947 13 H -0.043523 -0.000107 0.000182 0.391633 -0.049640 0.001782 14 H -0.000141 -0.000032 0.000002 -0.040171 0.398228 -0.040988 15 H 0.000056 -0.000001 0.000000 -0.001945 -0.054792 0.399782 16 H -0.000070 0.000001 0.000000 0.002626 -0.051128 0.396003 7 8 9 10 11 12 1 C 0.391633 0.382664 -0.040171 0.002626 -0.001945 -0.049108 2 C -0.049640 -0.045473 0.398228 -0.051128 -0.054792 0.000965 3 C 0.001782 0.000947 -0.040988 0.396003 0.399782 0.000917 4 C -0.043523 -0.049108 -0.000141 -0.000070 0.000056 0.382664 5 C -0.000107 0.000965 -0.000032 0.000001 -0.000001 -0.045473 6 C 0.000182 0.000917 0.000002 0.000000 0.000000 0.000947 7 H 0.499316 -0.022578 0.002213 0.000055 0.002262 -0.001045 8 H -0.022578 0.500904 -0.000552 -0.000059 0.000057 0.003364 9 H 0.002213 -0.000552 0.459352 -0.002115 0.002310 0.000209 10 H 0.000055 -0.000059 -0.002115 0.466141 -0.021673 -0.000010 11 H 0.002262 0.000057 0.002310 -0.021673 0.469541 0.000062 12 H -0.001045 0.003364 0.000209 -0.000010 0.000062 0.500904 13 H 0.002816 -0.001045 0.001406 0.000000 0.000003 -0.022578 14 H 0.001406 0.000209 0.000000 0.000000 0.000000 -0.000552 15 H 0.000003 0.000062 0.000000 0.000000 0.000000 0.000057 16 H 0.000000 -0.000010 0.000000 0.000000 0.000000 -0.000059 13 14 15 16 1 C -0.043523 -0.000141 0.000056 -0.000070 2 C -0.000107 -0.000032 -0.000001 0.000001 3 C 0.000182 0.000002 0.000000 0.000000 4 C 0.391633 -0.040171 -0.001945 0.002626 5 C -0.049640 0.398228 -0.054792 -0.051128 6 C 0.001782 -0.040988 0.399782 0.396003 7 H 0.002816 0.001406 0.000003 0.000000 8 H -0.001045 0.000209 0.000062 -0.000010 9 H 0.001406 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000003 0.000000 0.000000 0.000000 12 H -0.022578 -0.000552 0.000057 -0.000059 13 H 0.499316 0.002213 0.002262 0.000055 14 H 0.002213 0.459352 0.002310 -0.002115 15 H 0.002262 0.002310 0.469541 -0.021673 16 H 0.000055 -0.002115 -0.021673 0.466141 Mulliken atomic charges: 1 1 C -0.451947 2 C -0.207436 3 C -0.419426 4 C -0.451947 5 C -0.207436 6 C -0.419426 7 H 0.215226 8 H 0.228734 9 H 0.220280 10 H 0.210229 11 H 0.204340 12 H 0.228734 13 H 0.215226 14 H 0.220280 15 H 0.204340 16 H 0.210229 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007986 2 C 0.012844 3 C -0.004858 4 C -0.007986 5 C 0.012844 6 C -0.004858 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.081255 2 C 0.024184 3 C -0.143466 4 C 0.081255 5 C 0.024184 6 C -0.143466 7 H -0.020747 8 H -0.018736 9 H 0.011272 10 H 0.029295 11 H 0.036943 12 H -0.018736 13 H -0.020747 14 H 0.011272 15 H 0.036943 16 H 0.029295 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041772 2 C 0.035456 3 C -0.077228 4 C 0.041772 5 C 0.035456 6 C -0.077228 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 910.2620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9242 YY= -36.7545 ZZ= -38.5094 XY= 0.2381 XZ= 1.9116 YZ= 0.8962 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8615 YY= 2.3082 ZZ= 0.5533 XY= 0.2381 XZ= 1.9116 YZ= 0.8962 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.7277 YYYY= -283.7756 ZZZZ= -833.5849 XXXY= -3.2830 XXXZ= 5.1871 YYYX= -2.9687 YYYZ= 182.6905 ZZZX= 32.6405 ZZZY= 188.2059 XXYY= -72.1110 XXZZ= -179.3420 YYZZ= -180.0959 XXYZ= 75.2121 YYXZ= 5.7973 ZZXY= -11.0779 N-N= 2.130930655421D+02 E-N=-9.643604292621D+02 KE= 2.312822804896D+02 Symmetry AG KE= 1.171596508639D+02 Symmetry AU KE= 1.141226296257D+02 Exact polarizability: 33.639 -0.611 53.153 13.359 -7.921 86.567 Approx polarizability: 30.551 0.466 45.051 12.128 0.044 65.968 Full mass-weighted force constant matrix: Low frequencies --- -3.8050 0.0008 0.0009 0.0011 3.5782 7.4122 Low frequencies --- 72.2264 86.0354 116.5864 Diagonal vibrational polarizability: 4.7467440 0.7268716 1.3840447 Diagonal vibrational hyperpolarizability: -0.0000260 -0.0000036 0.0001167 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 AU AU AG Frequencies -- 72.2264 86.0354 116.5857 Red. masses -- 2.6530 2.7332 2.4546 Frc consts -- 0.0082 0.0119 0.0197 IR Inten -- 0.0090 0.0635 0.0000 Raman Activ -- 0.0000 0.0000 12.3565 Depolar (P) -- 0.3507 0.0000 0.7423 Depolar (U) -- 0.5193 0.0000 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 0.05 0.09 0.15 0.08 0.11 0.04 0.09 2 6 -0.10 0.00 0.02 -0.04 0.03 -0.05 0.13 0.00 0.04 3 6 0.20 -0.03 -0.07 -0.06 -0.18 -0.03 -0.10 -0.06 0.11 4 6 -0.11 0.03 0.05 0.09 0.15 0.08 -0.11 -0.04 -0.09 5 6 -0.10 0.00 0.02 -0.04 0.03 -0.05 -0.13 0.00 -0.04 6 6 0.20 -0.03 -0.07 -0.06 -0.18 -0.03 0.10 0.06 -0.11 7 1 -0.09 0.01 0.07 0.18 0.09 0.17 0.29 0.02 0.09 8 1 -0.12 0.05 0.07 0.09 0.29 0.08 0.03 0.13 0.27 9 1 -0.33 0.02 0.07 -0.13 0.10 -0.17 0.29 0.02 -0.06 10 1 0.23 -0.04 -0.10 -0.17 -0.27 -0.15 -0.12 -0.09 0.07 11 1 0.44 -0.04 -0.13 0.03 -0.26 0.09 -0.27 -0.09 0.22 12 1 -0.12 0.05 0.07 0.09 0.29 0.08 -0.03 -0.13 -0.27 13 1 -0.09 0.01 0.07 0.18 0.09 0.17 -0.29 -0.02 -0.09 14 1 -0.33 0.02 0.07 -0.13 0.10 -0.17 -0.29 -0.02 0.06 15 1 0.44 -0.04 -0.13 0.03 -0.26 0.09 0.27 0.09 -0.22 16 1 0.23 -0.04 -0.10 -0.17 -0.27 -0.15 0.12 0.09 -0.07 4 5 6 AU AG AG Frequencies -- 248.8212 376.5106 444.6757 Red. masses -- 1.7815 2.5301 1.9623 Frc consts -- 0.0650 0.2113 0.2286 IR Inten -- 0.4343 0.0000 0.0000 Raman Activ -- 0.0000 11.2686 6.8919 Depolar (P) -- 0.4876 0.4791 0.5545 Depolar (U) -- 0.6556 0.6478 0.7134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.04 0.05 0.01 0.10 -0.02 -0.07 0.07 -0.04 2 6 0.10 0.02 -0.04 0.04 0.08 -0.15 0.01 0.15 0.04 3 6 0.02 -0.05 -0.01 -0.02 0.08 -0.15 0.03 -0.08 0.04 4 6 -0.13 0.04 0.05 -0.01 -0.10 0.02 0.07 -0.07 0.04 5 6 0.10 0.02 -0.04 -0.04 -0.08 0.15 -0.01 -0.15 -0.04 6 6 0.02 -0.05 -0.01 0.02 -0.08 0.15 -0.03 0.08 -0.04 7 1 -0.19 0.03 0.06 0.18 0.08 -0.01 -0.23 0.17 -0.18 8 1 -0.14 -0.07 0.08 0.00 0.24 0.02 -0.01 -0.12 -0.16 9 1 0.41 0.04 -0.17 0.28 0.10 -0.28 0.12 0.18 -0.07 10 1 0.25 -0.08 -0.14 0.17 0.09 -0.19 0.10 -0.24 -0.22 11 1 -0.28 -0.08 0.14 -0.28 0.09 -0.09 -0.03 -0.22 0.31 12 1 -0.14 -0.07 0.08 0.00 -0.24 -0.02 0.01 0.12 0.16 13 1 -0.19 0.03 0.06 -0.18 -0.08 0.01 0.23 -0.17 0.18 14 1 0.41 0.04 -0.17 -0.28 -0.10 0.28 -0.12 -0.18 0.07 15 1 -0.28 -0.08 0.14 0.28 -0.09 0.09 0.03 0.22 -0.31 16 1 0.25 -0.08 -0.14 -0.17 -0.09 0.19 -0.10 0.24 0.22 7 8 9 AU AG AU Frequencies -- 505.4786 682.3104 744.8017 Red. masses -- 1.9491 1.5751 1.4537 Frc consts -- 0.2934 0.4320 0.4751 IR Inten -- 2.7380 0.0000 32.9108 Raman Activ -- 0.0000 23.8544 0.0000 Depolar (P) -- 0.4666 0.5536 0.7212 Depolar (U) -- 0.6363 0.7127 0.8380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.12 0.06 -0.01 -0.04 0.04 -0.02 -0.05 2 6 0.02 0.12 0.06 0.11 0.06 -0.06 -0.11 0.01 0.05 3 6 0.02 -0.07 0.08 -0.03 0.01 -0.03 0.02 0.00 0.01 4 6 -0.02 -0.01 -0.12 -0.06 0.01 0.04 0.04 -0.02 -0.05 5 6 0.02 0.12 0.06 -0.11 -0.06 0.06 -0.11 0.01 0.05 6 6 0.02 -0.07 0.08 0.03 -0.01 0.03 0.02 0.00 0.01 7 1 -0.20 0.11 -0.27 -0.10 0.04 -0.09 0.21 -0.01 -0.08 8 1 0.02 -0.23 -0.18 0.05 -0.20 -0.01 0.05 0.19 -0.08 9 1 -0.08 0.11 0.08 -0.20 0.08 0.01 0.18 -0.01 -0.01 10 1 -0.14 -0.22 -0.10 -0.51 -0.04 0.05 0.48 -0.03 -0.17 11 1 0.17 -0.20 0.26 0.30 -0.03 -0.07 -0.27 -0.03 0.15 12 1 0.02 -0.23 -0.18 -0.05 0.20 0.01 0.05 0.19 -0.08 13 1 -0.20 0.11 -0.27 0.10 -0.04 0.09 0.21 -0.01 -0.08 14 1 -0.08 0.11 0.08 0.20 -0.08 -0.01 0.18 -0.01 -0.01 15 1 0.17 -0.20 0.26 -0.30 0.03 0.07 -0.27 -0.03 0.15 16 1 -0.14 -0.22 -0.10 0.51 0.04 -0.05 0.48 -0.03 -0.17 10 11 12 AU AU AG Frequencies -- 854.5099 975.4879 1027.8646 Red. masses -- 1.2447 2.9000 1.7794 Frc consts -- 0.5355 1.6259 1.1077 IR Inten -- 5.0387 0.3723 0.0000 Raman Activ -- 0.0000 0.0000 9.7089 Depolar (P) -- 0.7492 0.4510 0.2247 Depolar (U) -- 0.8566 0.6216 0.3670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.06 -0.04 0.18 -0.12 0.07 -0.14 0.00 2 6 0.04 0.01 0.00 0.02 -0.15 0.04 -0.04 0.06 0.00 3 6 0.01 0.00 0.03 0.03 -0.07 0.09 -0.02 0.07 -0.03 4 6 -0.06 -0.02 -0.06 -0.04 0.18 -0.12 -0.07 0.14 0.00 5 6 0.04 0.01 0.00 0.02 -0.15 0.04 0.04 -0.06 0.00 6 6 0.01 0.00 0.03 0.03 -0.07 0.09 0.02 -0.07 0.03 7 1 0.45 -0.05 -0.07 -0.12 0.15 -0.07 0.14 -0.23 0.13 8 1 -0.23 0.30 0.32 -0.01 0.17 -0.19 0.03 -0.01 0.08 9 1 0.00 -0.03 0.08 0.00 -0.12 -0.02 0.04 -0.04 0.18 10 1 -0.13 -0.04 0.01 0.12 0.17 0.43 0.05 -0.18 -0.43 11 1 0.07 -0.04 0.08 -0.05 0.12 -0.22 0.05 -0.14 0.31 12 1 -0.23 0.30 0.32 -0.01 0.17 -0.19 -0.03 0.01 -0.08 13 1 0.45 -0.05 -0.07 -0.12 0.15 -0.07 -0.14 0.23 -0.13 14 1 0.00 -0.03 0.08 0.00 -0.12 -0.02 -0.04 0.04 -0.18 15 1 0.07 -0.04 0.08 -0.05 0.12 -0.22 -0.05 0.14 -0.31 16 1 -0.13 -0.04 0.01 0.12 0.17 0.43 -0.05 0.18 0.43 13 14 15 AG AG AU Frequencies -- 1050.3213 1095.0922 1112.1146 Red. masses -- 2.8413 1.6674 1.2408 Frc consts -- 1.8467 1.1781 0.9042 IR Inten -- 0.0000 0.0000 152.9973 Raman Activ -- 14.3151 9.5152 0.0000 Depolar (P) -- 0.5899 0.2235 0.7469 Depolar (U) -- 0.7420 0.3653 0.8551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.26 -0.16 0.00 0.01 0.00 0.00 0.00 2 6 -0.01 0.06 -0.01 0.04 -0.01 -0.01 -0.01 0.00 0.00 3 6 -0.02 0.01 -0.05 0.06 0.03 -0.01 0.10 0.00 -0.03 4 6 0.08 0.03 -0.26 0.16 0.00 -0.01 0.00 0.00 0.00 5 6 0.01 -0.06 0.01 -0.04 0.01 0.01 -0.01 0.00 0.00 6 6 0.02 -0.01 0.05 -0.06 -0.03 0.01 0.10 0.00 -0.03 7 1 -0.30 0.03 0.19 0.12 -0.12 0.18 0.00 0.01 -0.01 8 1 -0.08 -0.35 0.28 -0.17 0.31 0.02 0.01 -0.01 -0.01 9 1 -0.10 0.15 -0.16 0.08 -0.09 0.13 -0.21 0.01 0.06 10 1 0.01 0.03 -0.05 -0.45 -0.07 0.01 -0.31 0.01 0.11 11 1 -0.03 0.04 -0.11 -0.05 -0.06 0.19 -0.55 0.01 0.16 12 1 0.08 0.35 -0.28 0.17 -0.31 -0.02 0.01 -0.01 -0.01 13 1 0.30 -0.03 -0.19 -0.12 0.12 -0.18 0.00 0.01 -0.01 14 1 0.10 -0.15 0.16 -0.08 0.09 -0.13 -0.21 0.01 0.06 15 1 0.03 -0.04 0.11 0.05 0.06 -0.19 -0.55 0.01 0.16 16 1 -0.01 -0.03 0.05 0.45 0.07 -0.01 -0.31 0.01 0.11 16 17 18 AG AU AG Frequencies -- 1113.6750 1160.1917 1175.0360 Red. masses -- 1.2591 1.1755 1.3868 Frc consts -- 0.9201 0.9322 1.1281 IR Inten -- 0.0000 1.9397 0.0000 Raman Activ -- 4.6155 0.0000 18.2280 Depolar (P) -- 0.5577 0.4862 0.6271 Depolar (U) -- 0.7160 0.6543 0.7708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.00 -0.01 0.01 -0.01 0.05 -0.01 0.01 2 6 0.02 -0.01 -0.01 -0.06 -0.03 0.01 -0.10 0.01 0.03 3 6 -0.08 0.01 0.03 0.04 0.03 -0.01 0.05 0.00 -0.02 4 6 0.05 -0.01 0.00 -0.01 0.01 -0.01 -0.05 0.01 -0.01 5 6 -0.02 0.01 0.01 -0.06 -0.03 0.01 0.10 -0.01 -0.03 6 6 0.08 -0.01 -0.03 0.04 0.03 -0.01 -0.05 0.00 0.02 7 1 0.02 -0.04 0.06 -0.07 -0.08 0.14 -0.05 0.01 -0.02 8 1 -0.06 0.11 0.01 0.05 0.13 -0.15 0.06 -0.07 -0.01 9 1 0.27 -0.03 -0.04 0.47 -0.12 0.02 0.54 0.02 -0.20 10 1 0.18 -0.02 -0.09 -0.37 -0.07 -0.04 -0.34 0.01 0.12 11 1 0.58 -0.02 -0.14 0.15 -0.07 0.13 0.07 0.01 -0.05 12 1 0.06 -0.11 -0.01 0.05 0.13 -0.15 -0.06 0.07 0.01 13 1 -0.02 0.04 -0.06 -0.07 -0.08 0.14 0.05 -0.01 0.02 14 1 -0.27 0.03 0.04 0.47 -0.12 0.02 -0.54 -0.02 0.20 15 1 -0.58 0.02 0.14 0.15 -0.07 0.13 -0.07 -0.01 0.05 16 1 -0.18 0.02 0.09 -0.37 -0.07 -0.04 0.34 -0.01 -0.12 19 20 21 AU AG AU Frequencies -- 1177.2612 1305.5869 1377.4304 Red. masses -- 1.2545 1.9294 1.3248 Frc consts -- 1.0244 1.9377 1.4809 IR Inten -- 9.6644 0.0000 1.7983 Raman Activ -- 0.0000 4.8294 0.0000 Depolar (P) -- 0.3639 0.7366 0.3891 Depolar (U) -- 0.5337 0.8483 0.5602 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 0.04 0.12 0.05 0.04 0.06 0.01 2 6 -0.05 0.05 0.02 0.00 -0.13 0.00 -0.03 -0.08 0.02 3 6 0.03 -0.05 -0.01 -0.01 0.08 -0.03 0.00 0.04 -0.03 4 6 0.01 -0.04 0.02 -0.04 -0.12 -0.05 0.04 0.06 0.01 5 6 -0.05 0.05 0.02 0.00 0.13 0.00 -0.03 -0.08 0.02 6 6 0.03 -0.05 -0.01 0.01 -0.08 0.03 0.00 0.04 -0.03 7 1 0.10 0.10 -0.21 -0.24 0.22 -0.07 -0.01 0.27 -0.31 8 1 -0.04 -0.09 0.13 0.11 -0.15 -0.10 -0.10 -0.31 0.38 9 1 0.26 0.18 -0.33 0.06 -0.24 0.22 0.07 -0.10 0.04 10 1 -0.12 0.11 0.28 -0.09 -0.12 -0.30 -0.04 -0.07 -0.19 11 1 0.00 0.10 -0.27 0.07 -0.10 0.25 0.01 -0.04 0.10 12 1 -0.04 -0.09 0.13 -0.11 0.15 0.10 -0.10 -0.31 0.38 13 1 0.10 0.10 -0.21 0.24 -0.22 0.07 -0.01 0.27 -0.31 14 1 0.26 0.18 -0.33 -0.06 0.24 -0.22 0.07 -0.10 0.04 15 1 0.00 0.10 -0.27 -0.07 0.10 -0.25 0.01 -0.04 0.10 16 1 -0.12 0.11 0.28 0.09 0.12 0.30 -0.04 -0.07 -0.19 22 23 24 AU AG AU Frequencies -- 1429.7386 1443.4315 1469.5680 Red. masses -- 1.2821 1.1097 1.2538 Frc consts -- 1.5441 1.3623 1.5954 IR Inten -- 0.3785 0.0000 1.1939 Raman Activ -- 0.0000 75.2742 0.0000 Depolar (P) -- 0.0000 0.5866 0.3070 Depolar (U) -- 0.0000 0.7395 0.4698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.08 0.03 0.01 0.03 -0.01 0.00 0.03 2 6 0.03 -0.04 0.00 0.00 0.00 -0.03 0.02 0.05 0.03 3 6 0.00 0.03 0.00 0.01 0.02 0.04 -0.02 -0.05 -0.06 4 6 -0.05 -0.02 0.08 -0.03 -0.01 -0.03 -0.01 0.00 0.03 5 6 0.03 -0.04 0.00 0.00 0.00 0.03 0.02 0.05 0.03 6 6 0.00 0.03 0.00 -0.01 -0.02 -0.04 -0.02 -0.05 -0.06 7 1 0.16 0.26 -0.39 -0.17 -0.17 0.33 0.03 0.11 -0.13 8 1 0.13 0.20 -0.37 0.20 0.16 -0.39 0.03 0.05 -0.07 9 1 -0.07 0.04 -0.14 -0.10 0.12 -0.23 0.16 -0.21 0.52 10 1 -0.06 -0.04 -0.08 0.02 0.03 0.07 -0.02 -0.02 -0.03 11 1 0.05 -0.02 0.07 0.05 -0.04 0.14 -0.09 0.08 -0.30 12 1 0.13 0.20 -0.37 -0.20 -0.16 0.39 0.03 0.05 -0.07 13 1 0.16 0.26 -0.39 0.17 0.17 -0.33 0.03 0.11 -0.13 14 1 -0.07 0.04 -0.14 0.10 -0.12 0.23 0.16 -0.21 0.52 15 1 0.05 -0.02 0.07 -0.05 0.04 -0.14 -0.09 0.08 -0.30 16 1 -0.06 -0.04 -0.08 -0.02 -0.03 -0.07 -0.02 -0.02 -0.03 25 26 27 AG AG AG Frequencies -- 1471.1882 1497.6584 1613.7636 Red. masses -- 1.2664 1.3061 1.1761 Frc consts -- 1.6150 1.7261 1.8046 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.3219 9.9354 42.4802 Depolar (P) -- 0.2649 0.5645 0.4636 Depolar (U) -- 0.4188 0.7216 0.6335 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 0.02 0.08 -0.08 0.01 0.00 -0.02 2 6 0.01 0.07 0.01 -0.02 0.01 -0.01 0.03 -0.02 0.07 3 6 -0.01 -0.06 -0.04 0.00 -0.01 0.00 0.01 0.01 0.02 4 6 -0.02 -0.02 -0.03 -0.02 -0.08 0.08 -0.01 0.00 0.02 5 6 -0.01 -0.07 -0.01 0.02 -0.01 0.01 -0.03 0.02 -0.07 6 6 0.01 0.06 0.04 0.00 0.01 0.00 -0.01 -0.01 -0.02 7 1 -0.11 -0.06 0.17 -0.24 -0.22 0.42 -0.14 -0.03 0.06 8 1 0.12 0.09 -0.22 -0.16 -0.16 0.38 -0.02 0.16 0.02 9 1 0.14 -0.18 0.49 0.00 -0.02 0.03 -0.05 0.11 -0.15 10 1 0.01 0.01 0.04 0.04 0.03 0.06 -0.12 -0.26 -0.38 11 1 -0.08 0.07 -0.26 -0.02 -0.02 0.04 -0.11 0.21 -0.35 12 1 -0.12 -0.09 0.22 0.16 0.16 -0.38 0.02 -0.16 -0.02 13 1 0.11 0.06 -0.17 0.24 0.22 -0.42 0.14 0.03 -0.06 14 1 -0.14 0.18 -0.49 0.00 0.02 -0.03 0.05 -0.11 0.15 15 1 0.08 -0.07 0.26 0.02 0.02 -0.04 0.11 -0.21 0.35 16 1 -0.01 -0.01 -0.04 -0.04 -0.03 -0.06 0.12 0.26 0.38 28 29 30 AU AG AU Frequencies -- 1617.2101 1647.1139 1656.2437 Red. masses -- 1.1810 1.0889 1.0989 Frc consts -- 1.8198 1.7405 1.7760 IR Inten -- 2.6914 0.0000 12.6759 Raman Activ -- 0.0000 22.3486 0.0000 Depolar (P) -- 0.5194 0.7448 0.6029 Depolar (U) -- 0.6837 0.8537 0.7523 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.03 0.05 -0.01 0.04 -0.05 0.00 2 6 0.02 -0.02 0.07 0.00 0.00 0.02 0.00 0.00 -0.01 3 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.03 0.03 -0.05 0.01 0.04 -0.05 0.00 5 6 0.02 -0.02 0.07 0.00 0.00 -0.02 0.00 0.00 -0.01 6 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.09 -0.05 0.07 0.44 -0.13 0.17 -0.46 0.11 -0.14 8 1 -0.02 0.11 0.02 0.08 -0.44 -0.20 -0.08 0.44 0.21 9 1 -0.06 0.12 -0.17 0.00 0.02 -0.04 -0.01 -0.01 0.02 10 1 -0.12 -0.26 -0.39 -0.03 -0.06 -0.09 0.02 0.04 0.06 11 1 -0.11 0.22 -0.35 -0.02 0.05 -0.08 0.01 -0.04 0.06 12 1 -0.02 0.11 0.02 -0.08 0.44 0.20 -0.08 0.44 0.21 13 1 -0.09 -0.05 0.07 -0.44 0.13 -0.17 -0.46 0.11 -0.14 14 1 -0.06 0.12 -0.17 0.00 -0.02 0.04 -0.01 -0.01 0.02 15 1 -0.11 0.22 -0.35 0.02 -0.05 0.08 0.01 -0.04 0.06 16 1 -0.12 -0.26 -0.39 0.03 0.06 0.09 0.02 0.04 0.06 31 32 33 AG AU AG Frequencies -- 1855.2047 1857.7242 3198.7741 Red. masses -- 3.9956 4.0431 1.0574 Frc consts -- 8.1025 8.2210 6.3747 IR Inten -- 0.0000 16.8741 0.0000 Raman Activ -- 55.8993 0.0000 142.1000 Depolar (P) -- 0.1643 0.6381 0.1449 Depolar (U) -- 0.2822 0.7791 0.2531 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 -0.01 0.01 -0.04 -0.04 0.03 0.00 2 6 -0.08 0.03 -0.25 0.08 -0.03 0.26 0.00 0.00 0.00 3 6 0.08 0.00 0.24 -0.08 0.00 -0.24 0.00 0.00 0.00 4 6 -0.01 0.00 -0.03 -0.01 0.01 -0.04 0.04 -0.03 0.00 5 6 0.08 -0.03 0.25 0.08 -0.03 0.26 0.00 0.00 0.00 6 6 -0.08 0.00 -0.24 -0.08 0.00 -0.24 0.00 0.00 0.00 7 1 -0.01 0.06 -0.08 0.00 -0.08 0.10 -0.05 -0.35 -0.23 8 1 -0.01 -0.09 0.08 -0.01 0.07 -0.05 0.52 0.03 0.22 9 1 0.05 -0.24 0.15 -0.05 0.24 -0.16 0.00 -0.01 -0.01 10 1 -0.04 -0.31 -0.14 0.04 0.30 0.14 0.00 0.00 0.00 11 1 -0.07 0.31 -0.21 0.06 -0.30 0.21 0.00 0.01 0.00 12 1 0.01 0.09 -0.08 -0.01 0.07 -0.05 -0.52 -0.03 -0.22 13 1 0.01 -0.06 0.08 0.00 -0.08 0.10 0.05 0.35 0.23 14 1 -0.05 0.24 -0.15 -0.05 0.24 -0.16 0.00 0.01 0.01 15 1 0.07 -0.31 0.21 0.06 -0.30 0.21 0.00 -0.01 0.00 16 1 0.04 0.31 0.14 0.04 0.30 0.14 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3206.0938 3228.9940 3253.1904 Red. masses -- 1.0580 1.1026 1.1048 Frc consts -- 6.4075 6.7731 6.8887 IR Inten -- 48.2069 0.0000 24.0263 Raman Activ -- 0.0000 111.0734 0.0000 Depolar (P) -- 0.6450 0.7439 0.0000 Depolar (U) -- 0.7842 0.8531 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 -0.03 -0.04 -0.04 -0.04 -0.04 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.03 0.00 0.03 0.04 0.04 -0.04 -0.04 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.38 -0.25 0.04 0.48 0.30 0.04 0.44 0.28 8 1 0.49 0.03 0.21 0.38 0.01 0.15 0.42 0.01 0.16 9 1 0.00 0.01 0.01 -0.01 -0.06 -0.03 -0.02 -0.13 -0.07 10 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 11 1 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 12 1 0.49 0.03 0.21 -0.38 -0.01 -0.15 0.42 0.01 0.16 13 1 -0.05 -0.38 -0.25 -0.04 -0.48 -0.30 0.04 0.44 0.28 14 1 0.00 0.01 0.01 0.01 0.06 0.03 -0.02 -0.13 -0.07 15 1 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 16 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 37 38 39 AG AU AU Frequencies -- 3302.8759 3304.1323 3315.8190 Red. masses -- 1.0707 1.0696 1.0845 Frc consts -- 6.8818 6.8798 7.0255 IR Inten -- 0.0000 41.5424 12.1763 Raman Activ -- 48.8371 0.0000 0.0000 Depolar (P) -- 0.6457 0.3906 0.3631 Depolar (U) -- 0.7847 0.5617 0.5328 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 2 6 -0.01 -0.04 -0.02 0.01 0.04 0.02 0.01 0.03 0.02 3 6 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.01 -0.02 -0.04 4 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 5 6 0.01 0.04 0.02 0.01 0.04 0.02 0.01 0.03 0.02 6 6 0.01 0.00 0.03 0.01 0.00 0.03 -0.01 -0.02 -0.04 7 1 0.00 0.04 0.02 -0.01 -0.09 -0.06 0.00 -0.04 -0.03 8 1 0.03 0.00 0.02 -0.06 0.00 -0.02 -0.04 0.00 -0.02 9 1 0.08 0.48 0.24 -0.07 -0.45 -0.22 -0.07 -0.40 -0.20 10 1 0.06 -0.29 0.18 -0.06 0.30 -0.19 0.04 -0.23 0.14 11 1 0.04 0.25 0.13 -0.05 -0.27 -0.14 0.07 0.41 0.22 12 1 -0.03 0.00 -0.02 -0.06 0.00 -0.02 -0.04 0.00 -0.02 13 1 0.00 -0.04 -0.02 -0.01 -0.09 -0.06 0.00 -0.04 -0.03 14 1 -0.08 -0.48 -0.24 -0.07 -0.45 -0.22 -0.07 -0.40 -0.20 15 1 -0.04 -0.25 -0.13 -0.05 -0.27 -0.14 0.07 0.41 0.22 16 1 -0.06 0.29 -0.18 -0.06 0.30 -0.19 0.04 -0.23 0.14 40 41 42 AG AG AU Frequencies -- 3315.8302 3385.4274 3385.4778 Red. masses -- 1.0833 1.1139 1.1139 Frc consts -- 7.0172 7.5219 7.5221 IR Inten -- 0.0000 0.0000 45.2598 Raman Activ -- 253.5427 153.6715 0.0000 Depolar (P) -- 0.1517 0.5935 0.3881 Depolar (U) -- 0.2635 0.7449 0.5592 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 -0.02 0.00 0.01 0.01 0.00 0.01 0.01 3 6 0.01 0.01 0.04 0.00 0.07 -0.01 0.00 0.07 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.03 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 6 6 -0.01 -0.01 -0.04 0.00 -0.07 0.01 0.00 0.07 -0.01 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 8 1 0.03 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 9 1 0.06 0.38 0.19 -0.02 -0.10 -0.05 -0.02 -0.11 -0.05 10 1 -0.05 0.24 -0.15 0.09 -0.45 0.30 0.09 -0.45 0.30 11 1 -0.07 -0.42 -0.22 -0.07 -0.37 -0.21 -0.07 -0.37 -0.21 12 1 -0.03 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 14 1 -0.06 -0.38 -0.19 0.02 0.10 0.05 -0.02 -0.11 -0.05 15 1 0.07 0.42 0.22 0.07 0.37 0.21 -0.07 -0.37 -0.21 16 1 0.05 -0.24 0.15 -0.09 0.45 -0.30 0.09 -0.45 0.30 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 113.476061323.257921340.15365 X -0.01521 0.19302 0.98108 Y -0.45971 0.86999 -0.17830 Z 0.88794 0.45372 -0.07550 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76328 0.06545 0.06463 Rotational constants (GHZ): 15.90416 1.36386 1.34667 Zero-point vibrational energy 401690.9 (Joules/Mol) 96.00643 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.92 123.79 167.74 358.00 541.71 (Kelvin) 639.79 727.27 981.69 1071.60 1229.45 1403.51 1478.87 1511.18 1575.59 1600.08 1602.33 1669.26 1690.61 1693.81 1878.45 1981.81 2057.07 2076.77 2114.38 2116.71 2154.79 2321.84 2326.80 2369.83 2382.96 2669.22 2672.85 4602.32 4612.85 4645.80 4680.61 4752.10 4753.90 4770.72 4770.73 4870.87 4870.94 Zero-point correction= 0.152996 (Hartree/Particle) Thermal correction to Energy= 0.159967 Thermal correction to Enthalpy= 0.160911 Thermal correction to Gibbs Free Energy= 0.121637 Sum of electronic and zero-point Energies= -231.539539 Sum of electronic and thermal Energies= -231.532568 Sum of electronic and thermal Enthalpies= -231.531624 Sum of electronic and thermal Free Energies= -231.570898 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.381 23.384 82.660 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.801 Vibrational 98.603 17.423 16.730 Vibration 1 0.598 1.967 4.092 Vibration 2 0.601 1.959 3.748 Vibration 3 0.608 1.936 3.156 Vibration 4 0.662 1.765 1.739 Vibration 5 0.747 1.520 1.053 Vibration 6 0.804 1.373 0.812 Vibration 7 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.112485D-55 -55.948904 -128.827112 Total V=0 0.265594D+15 14.424219 33.212992 Vib (Bot) 0.239663D-68 -68.620399 -158.004309 Vib (Bot) 1 0.285463D+01 0.455550 1.048943 Vib (Bot) 2 0.239139D+01 0.378650 0.871874 Vib (Bot) 3 0.175422D+01 0.244084 0.562024 Vib (Bot) 4 0.784823D+00 -0.105228 -0.242297 Vib (Bot) 5 0.481382D+00 -0.317510 -0.731094 Vib (Bot) 6 0.387307D+00 -0.411944 -0.948537 Vib (Bot) 7 0.323559D+00 -0.490046 -1.128373 Vib (V=0) 0.565879D+02 1.752724 4.035795 Vib (V=0) 1 0.339809D+01 0.531235 1.223213 Vib (V=0) 2 0.294310D+01 0.468805 1.079463 Vib (V=0) 3 0.232408D+01 0.366252 0.843326 Vib (V=0) 4 0.143056D+01 0.155507 0.358068 Vib (V=0) 5 0.119407D+01 0.077029 0.177365 Vib (V=0) 6 0.113246D+01 0.054023 0.124393 Vib (V=0) 7 0.109556D+01 0.039636 0.091265 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160582D+06 5.205698 11.986563 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043163 -0.000053166 -0.000040032 2 6 -0.000018288 0.000058062 -0.000131399 3 6 0.000035383 -0.000019418 0.000134034 4 6 0.000043163 0.000053166 0.000040032 5 6 0.000018288 -0.000058062 0.000131399 6 6 -0.000035383 0.000019418 -0.000134034 7 1 0.000010246 -0.000011021 -0.000013060 8 1 -0.000021219 0.000026889 -0.000003703 9 1 0.000005346 0.000000107 -0.000005554 10 1 0.000003229 0.000003263 0.000009998 11 1 0.000007062 -0.000005984 0.000002811 12 1 0.000021219 -0.000026889 0.000003703 13 1 -0.000010246 0.000011021 0.000013060 14 1 -0.000005346 -0.000000107 0.000005554 15 1 -0.000007062 0.000005984 -0.000002811 16 1 -0.000003229 -0.000003263 -0.000009998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134034 RMS 0.000045054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000152769 RMS 0.000030238 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00208 0.00215 0.00312 0.02430 0.02439 Eigenvalues --- 0.03691 0.03715 0.04582 0.05121 0.05215 Eigenvalues --- 0.05223 0.05266 0.05356 0.08890 0.09236 Eigenvalues --- 0.12186 0.12766 0.12841 0.13669 0.14033 Eigenvalues --- 0.15066 0.15757 0.16512 0.18826 0.20193 Eigenvalues --- 0.20304 0.24614 0.28992 0.32239 0.33779 Eigenvalues --- 0.36413 0.36687 0.37399 0.37620 0.38870 Eigenvalues --- 0.38889 0.39513 0.39524 0.39953 0.39962 Eigenvalues --- 0.74173 0.742111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 60.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019786 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85129 0.00002 0.00000 0.00010 0.00010 2.85138 R2 2.93454 0.00002 0.00000 0.00002 0.00002 2.93457 R3 2.04988 0.00002 0.00000 0.00002 0.00002 2.04990 R4 2.05144 -0.00002 0.00000 -0.00003 -0.00003 2.05140 R5 2.48736 -0.00015 0.00000 -0.00020 -0.00020 2.48716 R6 2.03513 0.00000 0.00000 -0.00002 -0.00002 2.03511 R7 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R8 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R9 2.85129 0.00002 0.00000 0.00010 0.00010 2.85138 R10 2.05144 -0.00002 0.00000 -0.00003 -0.00003 2.05140 R11 2.04988 0.00002 0.00000 0.00002 0.00002 2.04990 R12 2.48736 -0.00015 0.00000 -0.00020 -0.00020 2.48716 R13 2.03513 0.00000 0.00000 -0.00002 -0.00002 2.03511 R14 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R15 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A1 1.94323 0.00003 0.00000 0.00014 0.00014 1.94337 A2 1.91930 -0.00001 0.00000 0.00005 0.00005 1.91934 A3 1.91973 -0.00003 0.00000 -0.00029 -0.00029 1.91944 A4 1.90930 0.00000 0.00000 0.00016 0.00016 1.90946 A5 1.89104 -0.00001 0.00000 -0.00013 -0.00013 1.89091 A6 1.87993 0.00001 0.00000 0.00006 0.00006 1.87999 A7 2.17855 -0.00004 0.00000 -0.00020 -0.00020 2.17834 A8 2.01586 0.00003 0.00000 0.00008 0.00008 2.01594 A9 2.08864 0.00002 0.00000 0.00012 0.00012 2.08876 A10 2.12701 -0.00001 0.00000 -0.00002 -0.00002 2.12699 A11 2.12624 0.00000 0.00000 -0.00002 -0.00002 2.12622 A12 2.02993 0.00001 0.00000 0.00004 0.00004 2.02997 A13 1.94323 0.00003 0.00000 0.00014 0.00014 1.94337 A14 1.89104 -0.00001 0.00000 -0.00013 -0.00013 1.89091 A15 1.90930 0.00000 0.00000 0.00016 0.00016 1.90946 A16 1.91973 -0.00003 0.00000 -0.00029 -0.00029 1.91944 A17 1.91930 -0.00001 0.00000 0.00005 0.00005 1.91934 A18 1.87993 0.00001 0.00000 0.00006 0.00006 1.87999 A19 2.17855 -0.00004 0.00000 -0.00020 -0.00020 2.17834 A20 2.01586 0.00003 0.00000 0.00008 0.00008 2.01594 A21 2.08864 0.00002 0.00000 0.00012 0.00012 2.08876 A22 2.12624 0.00000 0.00000 -0.00002 -0.00002 2.12622 A23 2.12701 -0.00001 0.00000 -0.00002 -0.00002 2.12699 A24 2.02993 0.00001 0.00000 0.00004 0.00004 2.02997 D1 -2.00118 -0.00001 0.00000 -0.00004 -0.00004 -2.00123 D2 1.12216 -0.00001 0.00000 0.00010 0.00010 1.12225 D3 0.11794 0.00001 0.00000 0.00029 0.00029 0.11823 D4 -3.04191 0.00001 0.00000 0.00043 0.00043 -3.04148 D5 2.18556 0.00000 0.00000 0.00021 0.00021 2.18577 D6 -0.97428 0.00000 0.00000 0.00035 0.00035 -0.97393 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.02828 0.00002 0.00000 0.00035 0.00035 1.02863 D9 -1.01665 0.00001 0.00000 0.00026 0.00026 -1.01639 D10 1.01665 -0.00001 0.00000 -0.00026 -0.00026 1.01639 D11 -1.09666 0.00000 0.00000 0.00009 0.00009 -1.09657 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.02828 -0.00002 0.00000 -0.00035 -0.00035 -1.02863 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09666 0.00000 0.00000 -0.00009 -0.00009 1.09657 D16 3.12580 0.00000 0.00000 0.00010 0.00010 3.12590 D17 -0.01909 0.00000 0.00000 0.00000 0.00000 -0.01909 D18 0.00317 0.00000 0.00000 -0.00004 -0.00004 0.00313 D19 3.14146 -0.00001 0.00000 -0.00014 -0.00014 3.14132 D20 2.00118 0.00001 0.00000 0.00004 0.00004 2.00123 D21 -1.12216 0.00001 0.00000 -0.00010 -0.00010 -1.12225 D22 -2.18556 0.00000 0.00000 -0.00021 -0.00021 -2.18577 D23 0.97428 0.00000 0.00000 -0.00035 -0.00035 0.97393 D24 -0.11794 -0.00001 0.00000 -0.00029 -0.00029 -0.11823 D25 3.04191 -0.00001 0.00000 -0.00043 -0.00043 3.04148 D26 0.01909 0.00000 0.00000 0.00000 0.00000 0.01909 D27 -3.12580 0.00000 0.00000 -0.00010 -0.00010 -3.12590 D28 -3.14146 0.00001 0.00000 0.00014 0.00014 -3.14132 D29 -0.00317 0.00000 0.00000 0.00004 0.00004 -0.00313 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000561 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-8.321118D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5088 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5529 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0847 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3163 -DE/DX = -0.0002 ! ! R6 R(2,9) 1.0769 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0734 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0747 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5088 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0856 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0847 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3163 -DE/DX = -0.0002 ! ! R13 R(5,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,4) 111.3388 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.9676 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.9926 -DE/DX = 0.0 ! ! A4 A(4,1,7) 109.3947 -DE/DX = 0.0 ! ! A5 A(4,1,8) 108.3485 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7121 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.8215 -DE/DX = 0.0 ! ! A8 A(1,2,9) 115.5001 -DE/DX = 0.0 ! ! A9 A(3,2,9) 119.6703 -DE/DX = 0.0 ! ! A10 A(2,3,10) 121.8686 -DE/DX = 0.0 ! ! A11 A(2,3,11) 121.8246 -DE/DX = 0.0 ! ! A12 A(10,3,11) 116.3065 -DE/DX = 0.0 ! ! A13 A(1,4,5) 111.3388 -DE/DX = 0.0 ! ! A14 A(1,4,12) 108.3485 -DE/DX = 0.0 ! ! A15 A(1,4,13) 109.3947 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.9926 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.9676 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.7121 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.8215 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.5001 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.6703 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8246 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8686 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3065 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -114.6593 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 64.2949 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 6.7573 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -174.2884 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 125.2234 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -55.8223 -DE/DX = 0.0 ! ! D7 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,12) 58.9162 -DE/DX = 0.0 ! ! D9 D(2,1,4,13) -58.25 -DE/DX = 0.0 ! ! D10 D(7,1,4,5) 58.25 -DE/DX = 0.0 ! ! D11 D(7,1,4,12) -62.8337 -DE/DX = 0.0 ! ! D12 D(7,1,4,13) 180.0 -DE/DX = 0.0 ! ! D13 D(8,1,4,5) -58.9162 -DE/DX = 0.0 ! ! D14 D(8,1,4,12) 180.0 -DE/DX = 0.0 ! ! D15 D(8,1,4,13) 62.8337 -DE/DX = 0.0 ! ! D16 D(1,2,3,10) 179.0951 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) -1.0938 -DE/DX = 0.0 ! ! D18 D(9,2,3,10) 0.1814 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) 179.9924 -DE/DX = 0.0 ! ! D20 D(1,4,5,6) 114.6593 -DE/DX = 0.0 ! ! D21 D(1,4,5,14) -64.2949 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -125.2234 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 55.8223 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -6.7573 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 174.2884 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 1.0938 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -179.0951 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -179.9924 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -0.1814 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|28-Oct-2012|0||#N GEOM=ALLCHE CK GUESS=READ SCRF=CHECK GENCHK RHF/3-21G FREQ||Title Card Required||0 ,1|C,0.5016899775,0.0283508602,-0.5919228717|C,0.2505023825,1.23127875 23,-1.4673963677|C,-0.1510130706,1.1786924575,-2.7198121193|C,-0.50168 99775,-0.0283508602,0.5919228717|C,-0.2505023825,-1.2312787523,1.46739 63677|C,0.1510130706,-1.1786924575,2.7198121193|H,0.4186289956,-0.8804 247467,-1.1783593507|H,1.507593801,0.0684969249,-0.185702505|H,0.40501 22526,2.1875665446,-0.9968141977|H,-0.3290364624,2.0668791581,-3.29563 37802|H,-0.315850675,0.2436920644,-3.2232786979|H,-1.507593801,-0.0684 969249,0.185702505|H,-0.4186289956,0.8804247467,1.1783593507|H,-0.4050 122526,-2.1875665446,0.9968141977|H,0.315850675,-0.2436920644,3.223278 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Oct 28 14:32:42 2012.