Entering Link 1 = C:\G03W\l1.exe PID= 3296. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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 E.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, V. Bakken, 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-G03RevE.01 11-Sep-2007 15-Feb-2011 ****************************************** %chk=H:\Module 3\Diels Alder\ts_opt_8_mr308.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen,modredundant) freq hf/3-21g geom=connectivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=120,38=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=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 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; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- ts_opt_8_mr308 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 1 B2 2 A1 C 3 B3 1 A2 2 D1 0 H 1 B4 2 A3 4 D2 0 H 4 B5 3 A4 1 D3 0 C 2 B6 1 A5 4 D4 0 H 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 C 3 B9 1 A8 2 D7 0 H 10 B10 3 A9 1 D8 0 H 10 B11 3 A10 1 D9 0 H 3 B12 1 A11 2 D10 0 H 2 B13 1 A12 4 D11 0 H 3 B14 1 A13 2 D12 0 H 2 B15 1 A14 4 D13 0 Variables: B1 1.54122 B2 2.57436 B3 1.54122 B4 1.08482 B5 1.08409 B6 2.2 B7 1.11452 B8 1.11361 B9 2.2 B10 1.07346 B11 1.07479 B12 1.08515 B13 1.08515 B14 1.08426 B15 1.08426 A1 78.32771 A2 34.25776 A3 108.36809 A4 109.62197 A5 111.67172 A6 114.53679 A7 113.27608 A8 99.67058 A9 114.5099 A10 113.0109 A11 143.68803 A12 109.60966 A13 94.47033 A14 109.97525 D1 -180. D2 121.04281 D3 122.42515 D4 -56.10659 D5 176.73399 D6 -65.46389 D7 55.09282 D8 -145.58143 D9 89.39315 D10 172.36915 D11 -175.21158 D12 -60.40114 D13 67.27167 The following ModRedundant input section has been read: GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5412 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5633 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0848 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.8493 calculate D2E/DX2 analytically ! ! R6 R(2,9) 2.8313 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0851 calculate D2E/DX2 analytically ! ! R8 R(2,16) 1.0843 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.5412 calculate D2E/DX2 analytically ! ! R10 R(3,7) 2.8542 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.2 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.8199 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.8007 calculate D2E/DX2 analytically ! ! R14 R(3,13) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(3,15) 1.0843 calculate D2E/DX2 analytically ! ! R16 R(4,6) 1.0841 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.1145 calculate D2E/DX2 analytically ! ! R18 R(7,9) 1.1136 calculate D2E/DX2 analytically ! ! R19 R(7,10) 1.5896 calculate D2E/DX2 analytically ! ! R20 R(7,14) 2.7311 calculate D2E/DX2 analytically ! ! R21 R(7,16) 2.776 calculate D2E/DX2 analytically ! ! R22 R(10,11) 1.0735 calculate D2E/DX2 analytically ! ! R23 R(10,12) 1.0748 calculate D2E/DX2 analytically ! ! R24 R(10,13) 2.5785 calculate D2E/DX2 analytically ! ! R25 R(10,15) 2.8233 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.0351 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 108.3681 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 109.5988 calculate D2E/DX2 analytically ! ! A4 A(1,2,14) 109.6097 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 109.9753 calculate D2E/DX2 analytically ! ! A6 A(14,2,16) 107.1204 calculate D2E/DX2 analytically ! ! A7 A(4,3,13) 109.6097 calculate D2E/DX2 analytically ! ! A8 A(4,3,15) 109.9752 calculate D2E/DX2 analytically ! ! A9 A(13,3,15) 107.1204 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 112.0349 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 110.0098 calculate D2E/DX2 analytically ! ! A12 A(3,4,6) 109.622 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 103.0419 calculate D2E/DX2 analytically ! ! A14 A(8,7,10) 105.8433 calculate D2E/DX2 analytically ! ! A15 A(9,7,10) 105.5689 calculate D2E/DX2 analytically ! ! A16 A(7,10,11) 112.2761 calculate D2E/DX2 analytically ! ! A17 A(7,10,12) 111.745 calculate D2E/DX2 analytically ! ! A18 A(11,10,12) 108.5723 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,14) -175.2116 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) 67.2717 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,14) -54.1688 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,16) -171.6855 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -122.2042 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -120.3294 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) 117.4664 calculate D2E/DX2 analytically ! ! D9 D(13,3,4,1) 175.2115 calculate D2E/DX2 analytically ! ! D10 D(13,3,4,6) -62.3633 calculate D2E/DX2 analytically ! ! D11 D(15,3,4,1) -67.2717 calculate D2E/DX2 analytically ! ! D12 D(15,3,4,6) 55.1534 calculate D2E/DX2 analytically ! ! D13 D(8,7,10,11) -6.6878 calculate D2E/DX2 analytically ! ! D14 D(8,7,10,12) 115.5847 calculate D2E/DX2 analytically ! ! D15 D(9,7,10,11) -115.5067 calculate D2E/DX2 analytically ! ! D16 D(9,7,10,12) 6.7658 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 69 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.541223 3 6 0 2.521125 0.000000 0.520828 4 6 0 1.449149 0.000000 -0.586526 5 1 0 -0.530919 -0.882104 -0.341850 6 1 0 1.589334 0.861935 -1.228923 7 6 0 1.140111 -1.697085 2.353656 8 1 0 1.219462 -1.711621 3.465249 9 1 0 0.683177 -2.685711 2.121385 10 6 0 2.631963 -1.778539 1.810989 11 1 0 3.356331 -1.711626 2.600375 12 1 0 2.806935 -2.685710 1.261815 13 1 0 3.506317 -0.085332 0.073992 14 1 0 -1.018643 -0.085331 1.905410 15 1 0 2.495870 0.939902 1.060799 16 1 0 0.393715 0.939901 1.911621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541223 0.000000 3 C 2.574361 2.719793 0.000000 4 C 1.563345 2.574364 1.541222 0.000000 5 H 1.084824 2.146146 3.292004 2.181431 0.000000 6 H 2.186130 3.307963 2.161665 1.084093 2.885141 7 C 3.117635 2.200000 2.854217 3.408853 3.274491 8 H 4.052738 2.849318 3.646037 4.404462 4.271526 9 H 3.489993 2.831318 3.626690 3.890057 3.285507 10 C 3.656516 3.187978 2.200000 3.210970 3.929648 11 H 4.577835 3.913620 2.819884 4.089419 4.945251 12 H 4.084617 3.894867 2.800676 3.531712 4.118981 13 H 3.508135 3.801882 1.085149 2.162292 4.136066 14 H 2.162291 1.085149 3.801882 3.508137 2.433701 15 H 2.870205 2.709905 1.084260 2.166268 3.801128 16 H 2.166269 1.084260 2.709906 2.870208 3.041839 6 7 8 9 10 6 H 0.000000 7 C 4.425524 0.000000 8 H 5.366120 1.114516 0.000000 9 H 4.963011 1.113607 1.744255 0.000000 10 C 4.159356 1.589574 2.176284 2.171883 0.000000 11 H 4.940548 2.229958 2.305258 2.885139 1.073460 12 H 4.502456 2.224365 2.885141 2.291115 1.074787 13 H 2.503941 3.659720 4.401721 4.350163 2.578489 14 H 4.186036 2.731098 3.176010 3.115255 4.025270 15 H 2.463881 3.234697 3.800154 4.189960 2.823336 16 H 3.361339 2.776004 3.182167 3.643192 3.522754 11 12 13 14 15 11 H 0.000000 12 H 1.744253 0.000000 13 H 3.008313 2.943133 0.000000 14 H 4.718921 4.670250 4.881532 0.000000 15 H 3.184539 3.644479 1.745249 3.757163 0.000000 16 H 4.035104 4.403514 3.757163 1.745249 2.267808 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.619732 0.618532 -0.385561 2 6 0 0.588068 1.344153 0.500164 3 6 0 0.179793 -1.344384 0.451620 4 6 0 1.385055 -0.926847 -0.413466 5 1 0 1.545774 1.016054 -1.392214 6 1 0 2.274806 -1.443401 -0.071745 7 6 0 -1.473950 0.907904 -0.130523 8 1 0 -2.261153 1.363292 0.513743 9 1 0 -1.717600 1.303505 -1.142578 10 6 0 -1.805650 -0.645596 -0.188466 11 1 0 -2.607202 -0.915472 0.472592 12 1 0 -2.061521 -0.961281 -1.183474 13 1 0 0.000919 -2.408597 0.337593 14 1 0 0.733703 2.416835 0.424721 15 1 0 0.396780 -1.167629 1.499138 16 1 0 0.737205 1.074117 1.539616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3590783 2.9335075 2.0358611 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3091428655 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.377235451 A.U. after 17 cycles Convg = 0.2820D-08 -V/T = 2.0073 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= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 45 vectors were produced by pass 4. 7 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.84D-15 Conv= 1.00D-12. Inverted reduced A of dimension 246 with in-core refinement. Isotropic polarizability for W= 0.000000 77.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.20829 -11.20786 -11.20346 -11.19868 -11.19666 Alpha occ. eigenvalues -- -11.19512 -1.05303 -0.98461 -0.95258 -0.83677 Alpha occ. eigenvalues -- -0.80242 -0.72549 -0.61767 -0.60358 -0.56127 Alpha occ. eigenvalues -- -0.53302 -0.52004 -0.50532 -0.48536 -0.46823 Alpha occ. eigenvalues -- -0.41844 -0.32864 -0.27953 Alpha virt. eigenvalues -- 0.04949 0.14056 0.23042 0.27189 0.29272 Alpha virt. eigenvalues -- 0.30094 0.32792 0.33023 0.34530 0.36288 Alpha virt. eigenvalues -- 0.37481 0.39416 0.41692 0.42732 0.43007 Alpha virt. eigenvalues -- 0.46851 0.52855 0.83407 0.88577 0.96382 Alpha virt. eigenvalues -- 0.98672 1.01213 1.01473 1.03019 1.04246 Alpha virt. eigenvalues -- 1.05334 1.08275 1.12435 1.13217 1.15425 Alpha virt. eigenvalues -- 1.20223 1.21215 1.23111 1.28410 1.30576 Alpha virt. eigenvalues -- 1.32775 1.34021 1.35975 1.37091 1.37507 Alpha virt. eigenvalues -- 1.38618 1.41805 1.44908 1.46040 1.58670 Alpha virt. eigenvalues -- 1.73948 1.92940 2.00697 2.17934 2.23626 Alpha virt. eigenvalues -- 2.61032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464130 0.302266 -0.079139 0.376593 0.372196 -0.052536 2 C 0.302266 5.323735 -0.039739 -0.081822 -0.059282 0.003928 3 C -0.079139 -0.039739 5.357587 0.283297 0.003630 -0.057535 4 C 0.376593 -0.081822 0.283297 5.479245 -0.051997 0.364934 5 H 0.372196 -0.059282 0.003630 -0.051997 0.487781 0.000617 6 H -0.052536 0.003928 -0.057535 0.364934 0.000617 0.486369 7 C -0.014853 0.245871 -0.030862 -0.003251 0.002466 0.000009 8 H 0.000176 -0.007942 0.001617 0.000000 -0.000019 0.000000 9 H -0.000277 -0.009006 0.001708 0.000115 0.000145 0.000002 10 C -0.004864 -0.012200 0.253053 -0.007188 -0.000040 0.000576 11 H 0.000033 0.000502 -0.005471 0.000050 0.000001 -0.000002 12 H 0.000108 0.000547 -0.006058 -0.000117 0.000008 0.000000 13 H 0.003418 0.000604 0.366960 -0.048926 -0.000081 -0.001673 14 H -0.042864 0.368078 0.000406 0.003357 -0.003126 -0.000077 15 H -0.000046 -0.000841 0.359957 -0.056057 -0.000019 0.005087 16 H -0.051617 0.370785 0.000168 -0.003805 0.003109 0.000049 7 8 9 10 11 12 1 C -0.014853 0.000176 -0.000277 -0.004864 0.000033 0.000108 2 C 0.245871 -0.007942 -0.009006 -0.012200 0.000502 0.000547 3 C -0.030862 0.001617 0.001708 0.253053 -0.005471 -0.006058 4 C -0.003251 0.000000 0.000115 -0.007188 0.000050 -0.000117 5 H 0.002466 -0.000019 0.000145 -0.000040 0.000001 0.000008 6 H 0.000009 0.000000 0.000002 0.000576 -0.000002 0.000000 7 C 5.293688 0.359887 0.362614 0.266949 -0.041348 -0.042132 8 H 0.359887 0.548867 -0.040585 -0.053759 -0.003406 0.003416 9 H 0.362614 -0.040585 0.548320 -0.054927 0.003398 -0.003778 10 C 0.266949 -0.053759 -0.054927 5.308545 0.370738 0.372299 11 H -0.041348 -0.003406 0.003398 0.370738 0.507579 -0.039522 12 H -0.042132 0.003416 -0.003778 0.372299 -0.039522 0.504412 13 H 0.000946 -0.000021 -0.000029 -0.019498 0.000177 0.000184 14 H -0.006671 0.000057 0.000080 0.000164 -0.000004 -0.000005 15 H -0.003120 0.000088 0.000017 -0.005592 0.000022 0.000070 16 H -0.007254 0.000037 0.000148 -0.000085 -0.000001 0.000001 13 14 15 16 1 C 0.003418 -0.042864 -0.000046 -0.051617 2 C 0.000604 0.368078 -0.000841 0.370785 3 C 0.366960 0.000406 0.359957 0.000168 4 C -0.048926 0.003357 -0.056057 -0.003805 5 H -0.000081 -0.003126 -0.000019 0.003109 6 H -0.001673 -0.000077 0.005087 0.000049 7 C 0.000946 -0.006671 -0.003120 -0.007254 8 H -0.000021 0.000057 0.000088 0.000037 9 H -0.000029 0.000080 0.000017 0.000148 10 C -0.019498 0.000164 -0.005592 -0.000085 11 H 0.000177 -0.000004 0.000022 -0.000001 12 H 0.000184 -0.000005 0.000070 0.000001 13 H 0.521960 -0.000003 -0.032872 -0.000065 14 H -0.000003 0.512837 -0.000006 -0.036909 15 H -0.032872 -0.000006 0.508334 0.001758 16 H -0.000065 -0.036909 0.001758 0.517501 Mulliken atomic charges: 1 1 C -0.272726 2 C -0.405482 3 C -0.409578 4 C -0.254429 5 H 0.244611 6 H 0.250252 7 C -0.382941 8 H 0.191586 9 H 0.192056 10 C -0.414174 11 H 0.207252 12 H 0.210568 13 H 0.208918 14 H 0.204686 15 H 0.223220 16 H 0.206180 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.028115 2 C 0.005384 3 C 0.022560 4 C -0.004177 5 H 0.000000 6 H 0.000000 7 C 0.000701 8 H 0.000000 9 H 0.000000 10 C 0.003646 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 -0.192690 2 C 0.119953 3 C 0.186029 4 C -0.161074 5 H 0.109355 6 H 0.109958 7 C 0.156872 8 H -0.076656 9 H -0.088013 10 C 0.084934 11 H -0.046371 12 H -0.051392 13 H -0.061237 14 H -0.022900 15 H -0.019964 16 H -0.046806 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.083334 2 C 0.050247 3 C 0.104828 4 C -0.051116 5 H 0.000000 6 H 0.000000 7 C -0.007797 8 H 0.000000 9 H 0.000000 10 C -0.012828 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): = 673.1708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9498 Y= -0.2426 Z= 0.5293 Tot= 1.1141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3279 YY= -39.0760 ZZ= -39.2790 XY= -0.7785 XZ= 2.1000 YZ= -1.3783 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5664 YY= -0.1817 ZZ= -0.3847 XY= -0.7785 XZ= 2.1000 YZ= -1.3783 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.9915 YYY= -0.4066 ZZZ= 1.6904 XYY= 1.9873 XXY= -4.2104 XXZ= 1.1202 XZZ= -1.7640 YZZ= 1.7669 YYZ= 1.3117 XYZ= -1.9455 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -494.0591 YYYY= -330.5034 ZZZZ= -104.6553 XXXY= -11.4298 XXXZ= 4.3324 YYYX= 1.5056 YYYZ= -2.1060 ZZZX= 7.1088 ZZZY= -4.8305 XXYY= -135.7318 XXZZ= -99.8467 YYZZ= -75.0158 XXYZ= -2.4466 YYXZ= 3.7773 ZZXY= 3.1293 N-N= 2.133091428655D+02 E-N=-9.632995063442D+02 KE= 2.296988776599D+02 Exact polarizability: 95.698 -1.249 84.236 3.564 2.286 52.125 Approx polarizability: 85.725 1.903 77.114 2.663 5.053 49.342 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.110159017 -0.066678962 0.029970938 2 6 0.005370289 -0.038845166 -0.008017073 3 6 0.030556502 -0.043471277 -0.012711274 4 6 -0.068418776 0.043311953 0.097193278 5 1 -0.031194554 0.026560379 -0.022161842 6 1 0.013044011 -0.029792913 -0.038769099 7 6 0.016090020 -0.004340243 -0.002202623 8 1 -0.014551774 0.021740915 -0.018394974 9 1 -0.011468092 0.029502573 -0.008292851 10 6 -0.067096692 0.068336860 -0.026587625 11 1 0.005384736 0.018849369 -0.002644979 12 1 -0.000487484 0.008407501 -0.017153048 13 1 -0.002202618 0.005310184 -0.003598876 14 1 0.004451559 -0.011458085 0.003510173 15 1 -0.002598437 -0.014991063 0.022542710 16 1 0.012962294 -0.012442023 0.007317164 ------------------------------------------------------------------- Cartesian Forces: Max 0.110159017 RMS 0.034501596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068373957 RMS 0.021620707 Search for a saddle point. Step number 1 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02120 -0.01388 -0.00298 0.00313 0.01142 Eigenvalues --- 0.01746 0.02947 0.03543 0.03994 0.04103 Eigenvalues --- 0.04447 0.04892 0.05092 0.06045 0.06412 Eigenvalues --- 0.07157 0.07571 0.09076 0.12343 0.12633 Eigenvalues --- 0.13774 0.14433 0.16604 0.17580 0.18424 Eigenvalues --- 0.18885 0.21766 0.22736 0.23943 0.24857 Eigenvalues --- 0.29709 0.31332 0.33562 0.34330 0.36202 Eigenvalues --- 0.36598 0.37626 0.37778 0.38035 0.40261 Eigenvalues --- 0.43888 0.555701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10529 0.11035 0.00176 0.37810 0.30304 R6 R7 R8 R9 R10 1 0.15265 -0.01152 -0.00943 -0.09127 -0.02922 R11 R12 R13 R14 R15 1 0.23884 0.07374 0.28027 -0.00933 -0.01335 R16 R17 R18 R19 R20 1 -0.00112 -0.02322 -0.01458 -0.09857 0.21816 R21 R22 R23 R24 R25 1 0.24684 -0.00947 -0.01333 0.17083 0.07740 A1 A2 A3 A4 A5 1 0.01707 0.01614 -0.04860 0.05032 0.05096 A6 A7 A8 A9 A10 1 0.03261 0.05737 0.08161 0.04815 -0.03727 A11 A12 A13 A14 A15 1 -0.01984 0.04554 0.04392 0.04240 0.02094 A16 A17 A18 D1 D2 1 0.03217 0.05885 0.03032 0.08361 -0.01616 D3 D4 D5 D6 D7 1 0.04450 -0.05528 0.08960 0.07098 0.09111 D8 D9 D10 D11 D12 1 0.07249 0.07380 0.05532 0.21480 0.19633 D13 D14 D15 D16 1 0.22334 0.32972 0.14971 0.25609 RFO step: Lambda0=3.272822142D-02 Lambda=-1.23706993D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.260 Iteration 1 RMS(Cart)= 0.07879064 RMS(Int)= 0.00347770 Iteration 2 RMS(Cart)= 0.00375728 RMS(Int)= 0.00065595 Iteration 3 RMS(Cart)= 0.00000682 RMS(Int)= 0.00065594 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91249 -0.03419 0.00000 -0.05715 -0.05678 2.85571 R2 2.95429 -0.06837 0.00000 -0.06654 -0.06620 2.88810 R3 2.05002 0.00065 0.00000 -0.00048 -0.00048 2.04954 R4 4.15740 -0.02969 0.00000 0.06758 0.06632 4.22372 R5 5.38443 -0.02796 0.00000 0.04518 0.04614 5.43057 R6 5.35042 -0.03011 0.00000 -0.00261 -0.00168 5.34874 R7 2.05063 0.00086 0.00000 -0.00223 -0.00201 2.04862 R8 2.04896 -0.00259 0.00000 0.00100 0.00083 2.04979 R9 2.91249 -0.02838 0.00000 -0.04577 -0.04588 2.86661 R10 5.39369 0.02784 0.00000 0.01866 0.01711 5.41080 R11 4.15740 -0.04139 0.00000 0.01539 0.01537 4.17277 R12 5.32881 -0.03791 0.00000 -0.03526 -0.03541 5.29340 R13 5.29251 -0.03394 0.00000 0.02219 0.02200 5.31451 R14 2.05063 -0.00572 0.00000 -0.00299 -0.00369 2.04694 R15 2.04896 0.00087 0.00000 0.00066 0.00077 2.04973 R16 2.04864 0.00097 0.00000 -0.00071 -0.00071 2.04792 R17 2.10613 0.00023 0.00000 -0.00956 -0.01023 2.09590 R18 2.10441 0.00133 0.00000 -0.00690 -0.00753 2.09688 R19 3.00386 -0.04340 0.00000 -0.06143 -0.06074 2.94312 R20 5.16103 -0.00462 0.00000 0.04666 0.04631 5.20734 R21 5.24589 -0.00147 0.00000 0.03940 0.03965 5.28554 R22 2.02855 0.02957 0.00000 0.00867 0.00878 2.03732 R23 2.03105 0.02503 0.00000 0.00754 0.00768 2.03873 R24 4.87264 0.00896 0.00000 0.04476 0.04604 4.91868 R25 5.33533 -0.00367 0.00000 -0.00818 -0.00834 5.32699 A1 1.95538 0.02702 0.00000 0.03061 0.03073 1.98611 A2 1.89138 -0.00302 0.00000 0.01487 0.01354 1.90492 A3 1.91286 0.01679 0.00000 0.01542 0.01462 1.92748 A4 1.91305 0.00728 0.00000 0.02312 0.02245 1.93550 A5 1.91943 0.01928 0.00000 0.02212 0.02192 1.94135 A6 1.86960 0.00393 0.00000 0.01483 0.01408 1.88368 A7 1.91305 0.00065 0.00000 0.01410 0.01453 1.92758 A8 1.91943 0.02952 0.00000 0.04575 0.04499 1.96442 A9 1.86960 0.00123 0.00000 0.01781 0.01668 1.88628 A10 1.95538 0.02881 0.00000 0.01165 0.01136 1.96674 A11 1.92003 0.01142 0.00000 0.02013 0.01999 1.94002 A12 1.91326 -0.00696 0.00000 0.01995 0.01903 1.93229 A13 1.79842 0.00153 0.00000 0.01783 0.01737 1.81579 A14 1.84731 0.00663 0.00000 0.02490 0.02556 1.87287 A15 1.84252 0.00690 0.00000 0.02220 0.02281 1.86533 A16 1.95959 -0.00891 0.00000 -0.00026 -0.00039 1.95919 A17 1.95032 -0.00541 0.00000 0.01251 0.01235 1.96267 A18 1.89494 -0.00009 0.00000 0.00646 0.00635 1.90130 D1 -3.05802 -0.01115 0.00000 0.00227 0.00214 -3.05588 D2 1.17411 -0.03166 0.00000 -0.04263 -0.04328 1.13084 D3 -0.94542 0.02485 0.00000 0.05086 0.05113 -0.89429 D4 -2.99648 0.00435 0.00000 0.00597 0.00572 -2.99076 D5 0.00000 0.00134 0.00000 0.02564 0.02533 0.02533 D6 -2.13287 -0.01759 0.00000 -0.02210 -0.02252 -2.15538 D7 -2.10014 -0.02377 0.00000 -0.02341 -0.02386 -2.12400 D8 2.05018 -0.04270 0.00000 -0.07115 -0.07170 1.97848 D9 3.05802 -0.01510 0.00000 0.00631 0.00470 3.06271 D10 -1.08845 0.01413 0.00000 0.05398 0.05290 -1.03555 D11 -1.17411 0.00424 0.00000 0.06343 0.06352 -1.11059 D12 0.96261 0.03346 0.00000 0.11110 0.11172 1.07433 D13 -0.11672 0.00947 0.00000 0.08341 0.08424 -0.03248 D14 2.01733 -0.00114 0.00000 0.10085 0.10154 2.11887 D15 -2.01597 0.00246 0.00000 0.04511 0.04440 -1.97157 D16 0.11809 -0.00815 0.00000 0.06255 0.06170 0.17978 Item Value Threshold Converged? Maximum Force 0.068374 0.000450 NO RMS Force 0.021621 0.000300 NO Maximum Displacement 0.205413 0.001800 NO RMS Displacement 0.079752 0.001200 NO Predicted change in Energy=-2.294493D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051149 -0.044105 0.009246 2 6 0 -0.016222 0.007204 1.518048 3 6 0 2.527192 0.041149 0.545065 4 6 0 1.474466 -0.005636 -0.546124 5 1 0 -0.467820 -0.930088 -0.340029 6 1 0 1.602312 0.818920 -1.237645 7 6 0 1.165701 -1.681073 2.383170 8 1 0 1.293940 -1.629366 3.483617 9 1 0 0.655108 -2.652131 2.217039 10 6 0 2.586148 -1.804104 1.756438 11 1 0 3.364754 -1.779912 2.501756 12 1 0 2.698235 -2.697349 1.161909 13 1 0 3.520078 -0.012554 0.115410 14 1 0 -1.037123 -0.109108 1.863694 15 1 0 2.467372 0.944557 1.142376 16 1 0 0.358636 0.952273 1.896075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511176 0.000000 3 C 2.534790 2.723381 0.000000 4 C 1.528316 2.546198 1.516943 0.000000 5 H 1.084568 2.129532 3.270595 2.160917 0.000000 6 H 2.169253 3.297329 2.153692 1.083715 2.854854 7 C 3.091505 2.235097 2.863274 3.388686 3.263155 8 H 4.016072 2.873734 3.598141 4.348322 4.267676 9 H 3.470002 2.830430 3.681569 3.912845 3.281005 10 C 3.546336 3.179622 2.208134 3.126039 3.806022 11 H 4.495065 3.948729 2.801145 4.001352 4.846294 12 H 3.921148 3.848340 2.812317 3.414719 3.924657 13 H 3.470697 3.804366 1.083194 2.149931 4.117357 14 H 2.151171 1.084084 3.803381 3.482242 2.419609 15 H 2.845975 2.681045 1.084668 2.177100 3.785125 16 H 2.155792 1.084702 2.712566 2.850790 3.037511 6 7 8 9 10 6 H 0.000000 7 C 4.421640 0.000000 8 H 5.327243 1.109100 0.000000 9 H 4.988009 1.109621 1.748821 0.000000 10 C 4.100332 1.557434 2.164136 2.158755 0.000000 11 H 4.882955 2.204465 2.296734 2.860772 1.078105 12 H 4.395800 2.207477 2.915984 2.299937 1.078849 13 H 2.489967 3.670120 4.349091 4.426315 2.602854 14 H 4.176860 2.755606 3.220123 3.074974 4.001576 15 H 2.535471 3.182429 3.671979 4.168377 2.818921 16 H 3.374125 2.796986 3.171742 3.630791 3.546678 11 12 13 14 15 11 H 0.000000 12 H 1.755315 0.000000 13 H 2.973605 2.996450 0.000000 14 H 4.751340 4.598303 4.881998 0.000000 15 H 3.174262 3.649269 1.754682 3.729879 0.000000 16 H 4.107119 4.396870 3.754514 1.753774 2.239395 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.553483 0.618366 -0.418984 2 6 0 0.596441 1.361149 0.484342 3 6 0 0.222372 -1.336405 0.493254 4 6 0 1.363417 -0.898021 -0.405051 5 1 0 1.459952 1.002482 -1.428932 6 1 0 2.281873 -1.404826 -0.132975 7 6 0 -1.509257 0.870173 -0.081907 8 1 0 -2.271766 1.253609 0.626372 9 1 0 -1.781761 1.338477 -1.050252 10 6 0 -1.749068 -0.660875 -0.236775 11 1 0 -2.557792 -1.012270 0.383546 12 1 0 -1.942436 -0.946320 -1.259049 13 1 0 0.068866 -2.405825 0.415235 14 1 0 0.713886 2.433200 0.374104 15 1 0 0.398513 -1.096906 1.536383 16 1 0 0.766333 1.112053 1.526295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3665367 3.0001959 2.0847468 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0100654217 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.400101305 A.U. after 17 cycles Convg = 0.3019D-08 -V/T = 2.0067 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.100393452 -0.061578420 0.031761835 2 6 0.005811002 -0.034659108 -0.005457091 3 6 0.025948321 -0.043669559 -0.013593112 4 6 -0.064685729 0.046907276 0.087676738 5 1 -0.030435636 0.026652901 -0.023907323 6 1 0.013329458 -0.033115068 -0.038121225 7 6 0.012020098 -0.006723326 -0.005558148 8 1 -0.013650379 0.020835281 -0.016872500 9 1 -0.010600660 0.027186526 -0.008157294 10 6 -0.053272893 0.064715223 -0.016597386 11 1 0.003737307 0.016831497 -0.005030677 12 1 -0.000797413 0.012059019 -0.015079389 13 1 -0.001228435 0.005441523 -0.002853849 14 1 0.004778705 -0.010663295 0.003606657 15 1 -0.003174910 -0.017897881 0.020965995 16 1 0.011827713 -0.012322589 0.007216768 ------------------------------------------------------------------- Cartesian Forces: Max 0.100393452 RMS 0.032035431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059797529 RMS 0.019174194 Search for a saddle point. Step number 2 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.02484 -0.01269 -0.00296 0.00479 0.01155 Eigenvalues --- 0.01764 0.02943 0.03614 0.04030 0.04101 Eigenvalues --- 0.04430 0.04877 0.05046 0.06043 0.06411 Eigenvalues --- 0.07168 0.07583 0.09083 0.12340 0.12612 Eigenvalues --- 0.13766 0.14463 0.16602 0.17644 0.18440 Eigenvalues --- 0.18933 0.21850 0.22704 0.23943 0.24884 Eigenvalues --- 0.29688 0.31305 0.33557 0.34328 0.36201 Eigenvalues --- 0.36583 0.37626 0.37777 0.38036 0.40286 Eigenvalues --- 0.43861 0.554981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11540 0.12892 0.00227 0.40155 0.29865 R6 R7 R8 R9 R10 1 0.17791 -0.01314 -0.01246 -0.09809 -0.03439 R11 R12 R13 R14 R15 1 0.26682 0.10690 0.27326 -0.01292 -0.01354 R16 R17 R18 R19 R20 1 -0.00146 -0.02598 -0.01984 -0.11056 0.23489 R21 R22 R23 R24 R25 1 0.26229 -0.01122 -0.01516 0.19307 0.07317 A1 A2 A3 A4 A5 1 0.01460 0.01481 -0.05154 0.05843 0.06388 A6 A7 A8 A9 A10 1 0.03686 0.06724 0.08128 0.04444 -0.03655 A11 A12 A13 A14 A15 1 -0.01395 0.04368 0.05112 0.04834 0.03210 A16 A17 A18 D1 D2 1 0.04432 0.06182 0.03512 0.09817 -0.03017 D3 D4 D5 D6 D7 1 0.05263 -0.07571 0.06617 0.04706 0.07567 D8 D9 D10 D11 D12 1 0.05656 0.06569 0.05355 0.22560 0.21346 D13 D14 D15 D16 1 0.16663 0.29389 0.07243 0.19969 RFO step: Lambda0=2.788414210D-02 Lambda=-1.09622604D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.269 Iteration 1 RMS(Cart)= 0.06237799 RMS(Int)= 0.00228941 Iteration 2 RMS(Cart)= 0.00239573 RMS(Int)= 0.00053683 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00053683 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85571 -0.02863 0.00000 -0.05703 -0.05680 2.79891 R2 2.88810 -0.05980 0.00000 -0.05803 -0.05777 2.83033 R3 2.04954 0.00049 0.00000 -0.00056 -0.00056 2.04898 R4 4.22372 -0.02511 0.00000 0.07494 0.07417 4.29789 R5 5.43057 -0.02470 0.00000 0.04147 0.04204 5.47261 R6 5.34874 -0.02708 0.00000 0.00440 0.00501 5.35375 R7 2.04862 0.00075 0.00000 -0.00294 -0.00276 2.04586 R8 2.04979 -0.00143 0.00000 0.00014 0.00003 2.04982 R9 2.86661 -0.02320 0.00000 -0.04488 -0.04490 2.82171 R10 5.41080 0.02311 0.00000 0.01349 0.01255 5.42336 R11 4.17277 -0.03467 0.00000 0.02506 0.02518 4.19795 R12 5.29340 -0.03433 0.00000 -0.02576 -0.02580 5.26760 R13 5.31451 -0.03136 0.00000 0.01637 0.01624 5.33074 R14 2.04694 -0.00379 0.00000 -0.00294 -0.00329 2.04365 R15 2.04973 0.00140 0.00000 0.00009 0.00019 2.04991 R16 2.04792 0.00070 0.00000 -0.00131 -0.00131 2.04662 R17 2.09590 0.00006 0.00000 -0.00999 -0.01039 2.08551 R18 2.09688 0.00061 0.00000 -0.00897 -0.00937 2.08751 R19 2.94312 -0.03660 0.00000 -0.06215 -0.06178 2.88135 R20 5.20734 -0.00467 0.00000 0.05113 0.05084 5.25818 R21 5.28554 -0.00409 0.00000 0.03781 0.03797 5.32351 R22 2.03732 0.02309 0.00000 0.00562 0.00564 2.04297 R23 2.03873 0.01993 0.00000 0.00494 0.00503 2.04376 R24 4.91868 0.00647 0.00000 0.04798 0.04862 4.96730 R25 5.32699 -0.00660 0.00000 -0.01499 -0.01514 5.31185 A1 1.98611 0.02308 0.00000 0.02800 0.02802 2.01414 A2 1.90492 -0.00237 0.00000 0.01509 0.01398 1.91889 A3 1.92748 0.01485 0.00000 0.01322 0.01242 1.93989 A4 1.93550 0.00629 0.00000 0.02585 0.02507 1.96058 A5 1.94135 0.01534 0.00000 0.02380 0.02336 1.96472 A6 1.88368 0.00302 0.00000 0.01589 0.01492 1.89860 A7 1.92758 -0.00013 0.00000 0.01688 0.01654 1.94412 A8 1.96442 0.02424 0.00000 0.04286 0.04197 2.00640 A9 1.88628 0.00067 0.00000 0.01644 0.01512 1.90141 A10 1.96674 0.02481 0.00000 0.01218 0.01196 1.97870 A11 1.94002 0.01061 0.00000 0.02190 0.02138 1.96140 A12 1.93229 -0.00544 0.00000 0.02064 0.01968 1.95197 A13 1.81579 0.00176 0.00000 0.02068 0.01991 1.83570 A14 1.87287 0.00663 0.00000 0.02597 0.02613 1.89900 A15 1.86533 0.00767 0.00000 0.02618 0.02635 1.89169 A16 1.95919 -0.00704 0.00000 0.00534 0.00521 1.96440 A17 1.96267 -0.00413 0.00000 0.01411 0.01392 1.97659 A18 1.90130 -0.00012 0.00000 0.00852 0.00832 1.90962 D1 -3.05588 -0.01040 0.00000 0.00733 0.00730 -3.04858 D2 1.13084 -0.02866 0.00000 -0.04595 -0.04663 1.08421 D3 -0.89429 0.02364 0.00000 0.05610 0.05649 -0.83780 D4 -2.99076 0.00539 0.00000 0.00282 0.00256 -2.98820 D5 0.02533 0.00198 0.00000 0.01797 0.01794 0.04326 D6 -2.15538 -0.01804 0.00000 -0.03580 -0.03607 -2.19146 D7 -2.12400 -0.02326 0.00000 -0.03258 -0.03283 -2.15682 D8 1.97848 -0.04328 0.00000 -0.08635 -0.08684 1.89164 D9 3.06271 -0.01325 0.00000 0.00488 0.00372 3.06644 D10 -1.03555 0.01533 0.00000 0.05912 0.05840 -0.97715 D11 -1.11059 0.00406 0.00000 0.06712 0.06731 -1.04328 D12 1.07433 0.03265 0.00000 0.12136 0.12198 1.19631 D13 -0.03248 0.01016 0.00000 0.06587 0.06651 0.03403 D14 2.11887 0.00149 0.00000 0.09194 0.09262 2.21149 D15 -1.97157 0.00174 0.00000 0.01896 0.01822 -1.95335 D16 0.17978 -0.00693 0.00000 0.04503 0.04433 0.22411 Item Value Threshold Converged? Maximum Force 0.059798 0.000450 NO RMS Force 0.019174 0.000300 NO Maximum Displacement 0.163144 0.001800 NO RMS Displacement 0.062997 0.001200 NO Predicted change in Energy=-2.133089D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094224 -0.076803 0.024055 2 6 0 -0.031158 0.016185 1.496924 3 6 0 2.529791 0.076619 0.564062 4 6 0 1.493205 -0.012728 -0.506966 5 1 0 -0.420731 -0.960481 -0.335919 6 1 0 1.616181 0.763232 -1.252419 7 6 0 1.191353 -1.674661 2.402001 8 1 0 1.351047 -1.567761 3.488743 9 1 0 0.636566 -2.622469 2.283051 10 6 0 2.546255 -1.821410 1.718225 11 1 0 3.367313 -1.825637 2.421505 12 1 0 2.611903 -2.694790 1.083747 13 1 0 3.528379 0.045598 0.150057 14 1 0 -1.050244 -0.127483 1.832927 15 1 0 2.444270 0.941807 1.212795 16 1 0 0.335572 0.959462 1.887253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481118 0.000000 3 C 2.499427 2.726233 0.000000 4 C 1.497744 2.517955 1.493182 0.000000 5 H 1.084273 2.113045 3.254401 2.142580 0.000000 6 H 2.156710 3.291002 2.146095 1.083022 2.821378 7 C 3.067811 2.274347 2.869916 3.363811 3.256543 8 H 3.975754 2.895982 3.556287 4.289991 4.258641 9 H 3.446391 2.833080 3.718105 3.915198 3.277054 10 C 3.453450 3.173135 2.221459 3.054786 3.709948 11 H 4.418065 3.974514 2.787493 3.921079 4.764574 12 H 3.783584 3.808657 2.820908 3.312900 3.770961 13 H 3.438645 3.805946 1.081453 2.139396 4.104125 14 H 2.141119 1.082624 3.803726 3.457948 2.407086 15 H 2.823718 2.658053 1.084766 2.184774 3.771663 16 H 2.145599 1.084720 2.710137 2.831528 3.033260 6 7 8 9 10 6 H 0.000000 7 C 4.413455 0.000000 8 H 5.289843 1.103602 0.000000 9 H 4.992210 1.104661 1.754020 0.000000 10 C 4.046003 1.524744 2.151184 2.146540 0.000000 11 H 4.823528 2.181279 2.295828 2.847997 1.081091 12 H 4.290344 2.190072 2.940060 2.312036 1.081510 13 H 2.477587 3.673178 4.300061 4.475581 2.628581 14 H 4.174033 2.782510 3.253049 3.045143 3.977103 15 H 2.606703 3.135269 3.559916 4.137306 2.810912 16 H 3.396469 2.817078 3.159559 3.616280 3.556534 11 12 13 14 15 11 H 0.000000 12 H 1.765125 0.000000 13 H 2.947361 3.036681 0.000000 14 H 4.769168 4.534716 4.881168 0.000000 15 H 3.157805 3.642744 1.762923 3.706693 0.000000 16 H 4.151343 4.379595 3.747934 1.762069 2.214003 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498162 0.613647 -0.439961 2 6 0 0.611545 1.373154 0.471506 3 6 0 0.257365 -1.329436 0.525434 4 6 0 1.338421 -0.874988 -0.398898 5 1 0 1.398162 0.990034 -1.451880 6 1 0 2.274190 -1.384968 -0.206041 7 6 0 -1.536429 0.836054 -0.048478 8 1 0 -2.267442 1.168360 0.708576 9 1 0 -1.823057 1.360931 -0.977254 10 6 0 -1.706302 -0.662758 -0.271077 11 1 0 -2.511198 -1.080713 0.317322 12 1 0 -1.846173 -0.926850 -1.310479 13 1 0 0.119311 -2.400825 0.474375 14 1 0 0.702023 2.443464 0.336135 15 1 0 0.390455 -1.040565 1.562525 16 1 0 0.787162 1.137100 1.515563 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3831186 3.0561083 2.1294010 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6567528829 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.421316650 A.U. after 15 cycles Convg = 0.4173D-08 -V/T = 2.0060 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.087085949 -0.057213026 0.032741751 2 6 0.004356757 -0.028250581 -0.004371247 3 6 0.022226381 -0.040291611 -0.015312772 4 6 -0.057572688 0.050657077 0.077832186 5 1 -0.028790329 0.026235110 -0.024625058 6 1 0.013506758 -0.036399468 -0.036326334 7 6 0.010668595 -0.009182928 -0.006363499 8 1 -0.012509817 0.019732984 -0.015104823 9 1 -0.010176086 0.024801224 -0.008348132 10 6 -0.042202767 0.056796044 -0.008167819 11 1 0.002532705 0.015880103 -0.006637851 12 1 -0.000750513 0.014481853 -0.013089474 13 1 -0.000391298 0.005619561 -0.002343415 14 1 0.004790620 -0.010040407 0.003631741 15 1 -0.003629742 -0.020519227 0.019415274 16 1 0.010855475 -0.012306705 0.007069473 ------------------------------------------------------------------- Cartesian Forces: Max 0.087085949 RMS 0.029179765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048652331 RMS 0.016738495 Search for a saddle point. Step number 3 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.03403 -0.01174 -0.00295 0.00810 0.01285 Eigenvalues --- 0.01842 0.02934 0.03703 0.04056 0.04199 Eigenvalues --- 0.04380 0.04819 0.05056 0.06039 0.06403 Eigenvalues --- 0.07142 0.07644 0.09098 0.12338 0.12566 Eigenvalues --- 0.13747 0.14459 0.16597 0.17758 0.18480 Eigenvalues --- 0.19083 0.22005 0.22640 0.23931 0.24957 Eigenvalues --- 0.29625 0.31216 0.33545 0.34316 0.36185 Eigenvalues --- 0.36551 0.37626 0.37777 0.38030 0.40334 Eigenvalues --- 0.43802 0.553171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12817 0.15311 0.00263 0.42002 0.27261 R6 R7 R8 R9 R10 1 0.18069 -0.01530 -0.01592 -0.11015 -0.03429 R11 R12 R13 R14 R15 1 0.28751 0.12120 0.24817 -0.01327 -0.01380 R16 R17 R18 R19 R20 1 -0.00264 -0.02631 -0.02392 -0.13044 0.23933 R21 R22 R23 R24 R25 1 0.25919 -0.01450 -0.01807 0.20443 0.05050 A1 A2 A3 A4 A5 1 0.01031 0.01749 -0.05158 0.06755 0.07852 A6 A7 A8 A9 A10 1 0.04093 0.07236 0.08210 0.04016 -0.03060 A11 A12 A13 A14 A15 1 -0.00587 0.04736 0.06051 0.05283 0.04540 A16 A17 A18 D1 D2 1 0.06074 0.06575 0.04127 0.11525 -0.05062 D3 D4 D5 D6 D7 1 0.06800 -0.09786 0.04796 0.01366 0.06015 D8 D9 D10 D11 D12 1 0.02585 0.05657 0.06346 0.23691 0.24379 D13 D14 D15 D16 1 0.11051 0.26845 -0.01133 0.14661 RFO step: Lambda0=1.539090136D-02 Lambda=-9.57953524D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.299 Iteration 1 RMS(Cart)= 0.04046155 RMS(Int)= 0.00142901 Iteration 2 RMS(Cart)= 0.00137678 RMS(Int)= 0.00052918 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00052918 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79891 -0.02355 0.00000 -0.05574 -0.05564 2.74327 R2 2.83033 -0.04865 0.00000 -0.04915 -0.04898 2.78135 R3 2.04898 0.00047 0.00000 -0.00066 -0.00066 2.04832 R4 4.29789 -0.01957 0.00000 0.06841 0.06820 4.36610 R5 5.47261 -0.02192 0.00000 0.01684 0.01706 5.48968 R6 5.35375 -0.02385 0.00000 -0.00324 -0.00301 5.35073 R7 2.04586 0.00030 0.00000 -0.00349 -0.00333 2.04253 R8 2.04982 -0.00062 0.00000 -0.00069 -0.00070 2.04912 R9 2.82171 -0.01891 0.00000 -0.04463 -0.04458 2.77713 R10 5.42336 0.01883 0.00000 0.01268 0.01238 5.43573 R11 4.19795 -0.02757 0.00000 0.02450 0.02490 4.22285 R12 5.26760 -0.03011 0.00000 -0.02609 -0.02613 5.24146 R13 5.33074 -0.02858 0.00000 -0.00771 -0.00778 5.32296 R14 2.04365 -0.00225 0.00000 -0.00128 -0.00124 2.04241 R15 2.04991 0.00155 0.00000 -0.00013 -0.00009 2.04982 R16 2.04662 0.00046 0.00000 -0.00218 -0.00218 2.04443 R17 2.08551 0.00043 0.00000 -0.00843 -0.00858 2.07693 R18 2.08751 0.00025 0.00000 -0.01003 -0.01018 2.07733 R19 2.88135 -0.03075 0.00000 -0.06496 -0.06494 2.81641 R20 5.25818 -0.00379 0.00000 0.04339 0.04313 5.30131 R21 5.32351 -0.00600 0.00000 0.02032 0.02035 5.34385 R22 2.04297 0.01754 0.00000 0.00289 0.00292 2.04588 R23 2.04376 0.01557 0.00000 0.00292 0.00296 2.04672 R24 4.96730 0.00474 0.00000 0.04132 0.04124 5.00854 R25 5.31185 -0.00887 0.00000 -0.03202 -0.03208 5.27978 A1 2.01414 0.01902 0.00000 0.02402 0.02394 2.03808 A2 1.91889 -0.00169 0.00000 0.01607 0.01513 1.93403 A3 1.93989 0.01269 0.00000 0.01372 0.01287 1.95276 A4 1.96058 0.00592 0.00000 0.02809 0.02711 1.98768 A5 1.96472 0.01240 0.00000 0.02613 0.02534 1.99006 A6 1.89860 0.00229 0.00000 0.01662 0.01535 1.91395 A7 1.94412 -0.00029 0.00000 0.01628 0.01536 1.95948 A8 2.00640 0.01976 0.00000 0.03909 0.03823 2.04462 A9 1.90141 0.00024 0.00000 0.01387 0.01258 1.91399 A10 1.97870 0.02151 0.00000 0.01679 0.01641 1.99511 A11 1.96140 0.00958 0.00000 0.02493 0.02381 1.98521 A12 1.95197 -0.00429 0.00000 0.02136 0.02016 1.97213 A13 1.83570 0.00199 0.00000 0.02344 0.02235 1.85805 A14 1.89900 0.00619 0.00000 0.02519 0.02485 1.92384 A15 1.89169 0.00845 0.00000 0.03115 0.03080 1.92249 A16 1.96440 -0.00443 0.00000 0.01267 0.01241 1.97682 A17 1.97659 -0.00278 0.00000 0.01434 0.01407 1.99067 A18 1.90962 0.00003 0.00000 0.01068 0.01030 1.91992 D1 -3.04858 -0.00862 0.00000 0.01141 0.01144 -3.03714 D2 1.08421 -0.02565 0.00000 -0.05206 -0.05276 1.03145 D3 -0.83780 0.02262 0.00000 0.06340 0.06391 -0.77389 D4 -2.98820 0.00559 0.00000 -0.00006 -0.00029 -2.98849 D5 0.04326 0.00252 0.00000 0.00914 0.00949 0.05276 D6 -2.19146 -0.01839 0.00000 -0.05668 -0.05678 -2.24824 D7 -2.15682 -0.02184 0.00000 -0.04476 -0.04476 -2.20158 D8 1.89164 -0.04275 0.00000 -0.11058 -0.11103 1.78061 D9 3.06644 -0.01174 0.00000 0.00013 -0.00043 3.06601 D10 -0.97715 0.01613 0.00000 0.06746 0.06725 -0.90990 D11 -1.04328 0.00406 0.00000 0.06367 0.06391 -0.97938 D12 1.19631 0.03193 0.00000 0.13100 0.13158 1.32790 D13 0.03403 0.00953 0.00000 0.03816 0.03865 0.07268 D14 2.21149 0.00374 0.00000 0.07441 0.07509 2.28658 D15 -1.95335 -0.00037 0.00000 -0.01851 -0.01921 -1.97256 D16 0.22411 -0.00616 0.00000 0.01774 0.01723 0.24135 Item Value Threshold Converged? Maximum Force 0.048652 0.000450 NO RMS Force 0.016738 0.000300 NO Maximum Displacement 0.136141 0.001800 NO RMS Displacement 0.040605 0.001200 NO Predicted change in Energy=-2.322025D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125243 -0.097118 0.046145 2 6 0 -0.043841 0.026495 1.482630 3 6 0 2.531257 0.103114 0.573349 4 6 0 1.502098 -0.020801 -0.468368 5 1 0 -0.398842 -0.968279 -0.329766 6 1 0 1.627543 0.691190 -1.273209 7 6 0 1.211570 -1.680101 2.404367 8 1 0 1.373348 -1.533909 3.481583 9 1 0 0.621170 -2.601517 2.300321 10 6 0 2.518076 -1.825433 1.702118 11 1 0 3.366432 -1.833621 2.374668 12 1 0 2.567498 -2.675680 1.033018 13 1 0 3.531821 0.081166 0.165287 14 1 0 -1.057582 -0.137692 1.819720 15 1 0 2.437483 0.933004 1.265522 16 1 0 0.330653 0.957861 1.892657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451675 0.000000 3 C 2.471223 2.731994 0.000000 4 C 1.471828 2.489690 1.469591 0.000000 5 H 1.083926 2.097708 3.247920 2.128496 0.000000 6 H 2.149192 3.290895 2.138295 1.081867 2.783910 7 C 3.040914 2.310439 2.876466 3.330209 3.252015 8 H 3.927387 2.905013 3.532482 4.231806 4.241105 9 H 3.405771 2.831485 3.734421 3.886100 3.259640 10 C 3.384520 3.168790 2.234634 2.999987 3.656731 11 H 4.352329 3.985690 2.773663 3.852909 4.715938 12 H 3.686124 3.784573 2.816791 3.230731 3.683962 13 H 3.413321 3.811003 1.080798 2.128777 4.098357 14 H 2.132203 1.080860 3.806731 3.435254 2.396686 15 H 2.809713 2.650634 1.084718 2.188850 3.768894 16 H 2.136535 1.084347 2.704408 2.811495 3.030073 6 7 8 9 10 6 H 0.000000 7 C 4.395522 0.000000 8 H 5.255827 1.099062 0.000000 9 H 4.962341 1.099276 1.760948 0.000000 10 C 3.997375 1.490380 2.135856 2.135043 0.000000 11 H 4.765019 2.160528 2.299451 2.851606 1.082634 12 H 4.187841 2.170326 2.953829 2.323736 1.083078 13 H 2.463265 3.674113 4.273792 4.497450 2.650406 14 H 4.178893 2.805333 3.258931 3.019871 3.955709 15 H 2.675748 3.102926 3.482668 4.106415 2.793937 16 H 3.431580 2.827844 3.133818 3.594407 3.545116 11 12 13 14 15 11 H 0.000000 12 H 1.774087 0.000000 13 H 2.928332 3.046815 0.000000 14 H 4.770330 4.494607 4.883408 0.000000 15 H 3.122077 3.618503 1.770232 3.697162 0.000000 16 H 4.152187 4.352594 3.741642 1.769958 2.198329 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457612 0.603837 -0.446212 2 6 0 0.635253 1.377505 0.466215 3 6 0 0.278674 -1.330050 0.542287 4 6 0 1.308143 -0.859485 -0.394976 5 1 0 1.372190 0.983519 -1.457863 6 1 0 2.245673 -1.389870 -0.294159 7 6 0 -1.548297 0.814773 -0.037341 8 1 0 -2.245392 1.132483 0.750731 9 1 0 -1.821903 1.378072 -0.940801 10 6 0 -1.682401 -0.648826 -0.284578 11 1 0 -2.474813 -1.109028 0.291960 12 1 0 -1.783820 -0.912494 -1.330164 13 1 0 0.144600 -2.401636 0.499245 14 1 0 0.705796 2.446107 0.320018 15 1 0 0.369334 -1.014785 1.576213 16 1 0 0.794434 1.141108 1.512440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4045809 3.1075907 2.1670603 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2618016856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.444519616 A.U. after 15 cycles Convg = 0.5824D-08 -V/T = 2.0053 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.071590647 -0.053633793 0.032371495 2 6 0.001435474 -0.020170297 -0.004240224 3 6 0.019620376 -0.033666535 -0.017481642 4 6 -0.047369223 0.054231258 0.067245091 5 1 -0.025992301 0.025476708 -0.024036924 6 1 0.013091296 -0.039351003 -0.033146708 7 6 0.011040025 -0.011281096 -0.003160153 8 1 -0.011419200 0.018184719 -0.013563210 9 1 -0.009928660 0.022648568 -0.008673129 10 6 -0.033512859 0.044802123 -0.002913461 11 1 0.001643137 0.015760796 -0.007750876 12 1 -0.000434254 0.015737169 -0.011057054 13 1 -0.000132927 0.005930942 -0.001760921 14 1 0.004481771 -0.009575279 0.003548097 15 1 -0.004078202 -0.022678933 0.017949727 16 1 0.009964902 -0.012415347 0.006669893 ------------------------------------------------------------------- Cartesian Forces: Max 0.071590647 RMS 0.026002079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040916185 RMS 0.014343228 Search for a saddle point. Step number 4 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04512 -0.01182 -0.00294 0.00900 0.01480 Eigenvalues --- 0.02060 0.02921 0.03677 0.03985 0.04250 Eigenvalues --- 0.04349 0.04802 0.05210 0.06046 0.06381 Eigenvalues --- 0.07051 0.07683 0.09082 0.12342 0.12511 Eigenvalues --- 0.13718 0.14394 0.16582 0.17803 0.18506 Eigenvalues --- 0.19233 0.22077 0.22598 0.23900 0.25071 Eigenvalues --- 0.29526 0.31054 0.33528 0.34269 0.36147 Eigenvalues --- 0.36524 0.37625 0.37773 0.38007 0.40357 Eigenvalues --- 0.43762 0.550461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13281 0.17914 0.00238 0.42050 0.24305 R6 R7 R8 R9 R10 1 0.15418 -0.01629 -0.01916 -0.12624 -0.02219 R11 R12 R13 R14 R15 1 0.29405 0.10318 0.22569 -0.01480 -0.01410 R16 R17 R18 R19 R20 1 -0.00382 -0.02839 -0.02631 -0.14071 0.22710 R21 R22 R23 R24 R25 1 0.23965 -0.01654 -0.02121 0.20576 0.02358 A1 A2 A3 A4 A5 1 0.00836 0.02179 -0.04748 0.06971 0.08781 A6 A7 A8 A9 A10 1 0.04060 0.07675 0.08295 0.03466 -0.02762 A11 A12 A13 A14 A15 1 0.00146 0.05646 0.06613 0.06016 0.05514 A16 A17 A18 D1 D2 1 0.07062 0.07003 0.04450 0.12378 -0.07346 D3 D4 D5 D6 D7 1 0.08398 -0.11326 0.04888 -0.00874 0.05583 D8 D9 D10 D11 D12 1 -0.00180 0.04354 0.07472 0.24556 0.27674 D13 D14 D15 D16 1 0.08937 0.27485 -0.06100 0.12448 RFO step: Lambda0=3.415192910D-03 Lambda=-8.27478643D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.347 Iteration 1 RMS(Cart)= 0.03395287 RMS(Int)= 0.00136254 Iteration 2 RMS(Cart)= 0.00126786 RMS(Int)= 0.00054748 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00054748 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74327 -0.01853 0.00000 -0.04347 -0.04336 2.69991 R2 2.78135 -0.03637 0.00000 -0.04709 -0.04689 2.73446 R3 2.04832 0.00043 0.00000 -0.00117 -0.00117 2.04716 R4 4.36610 -0.01358 0.00000 0.03091 0.03087 4.39697 R5 5.48968 -0.01907 0.00000 -0.02455 -0.02437 5.46531 R6 5.35073 -0.02067 0.00000 -0.03238 -0.03214 5.31859 R7 2.04253 -0.00007 0.00000 -0.00251 -0.00231 2.04022 R8 2.04912 -0.00027 0.00000 -0.00073 -0.00067 2.04845 R9 2.77713 -0.01594 0.00000 -0.04086 -0.04080 2.73633 R10 5.43573 0.01556 0.00000 0.02005 0.01975 5.45549 R11 4.22285 -0.02024 0.00000 0.00281 0.00339 4.22623 R12 5.24146 -0.02587 0.00000 -0.04591 -0.04600 5.19546 R13 5.32296 -0.02523 0.00000 -0.04442 -0.04458 5.27838 R14 2.04241 -0.00155 0.00000 -0.00015 -0.00003 2.04238 R15 2.04982 0.00121 0.00000 0.00008 0.00005 2.04987 R16 2.04443 0.00028 0.00000 -0.00283 -0.00283 2.04160 R17 2.07693 0.00031 0.00000 -0.00675 -0.00687 2.07006 R18 2.07733 0.00008 0.00000 -0.00910 -0.00924 2.06809 R19 2.81641 -0.02490 0.00000 -0.05556 -0.05557 2.76084 R20 5.30131 -0.00258 0.00000 0.01519 0.01486 5.31617 R21 5.34385 -0.00709 0.00000 -0.01775 -0.01785 5.32600 R22 2.04588 0.01303 0.00000 0.00199 0.00205 2.04793 R23 2.04672 0.01147 0.00000 0.00188 0.00198 2.04870 R24 5.00854 0.00354 0.00000 0.01924 0.01903 5.02757 R25 5.27978 -0.01026 0.00000 -0.05250 -0.05245 5.22733 A1 2.03808 0.01527 0.00000 0.02076 0.02064 2.05872 A2 1.93403 -0.00101 0.00000 0.01614 0.01508 1.94911 A3 1.95276 0.01025 0.00000 0.01807 0.01708 1.96985 A4 1.98768 0.00563 0.00000 0.02373 0.02279 2.01048 A5 1.99006 0.01015 0.00000 0.02269 0.02191 2.01197 A6 1.91395 0.00172 0.00000 0.01428 0.01322 1.92718 A7 1.95948 0.00005 0.00000 0.01266 0.01190 1.97138 A8 2.04462 0.01590 0.00000 0.03122 0.03066 2.07528 A9 1.91399 -0.00005 0.00000 0.00938 0.00848 1.92247 A10 1.99511 0.01768 0.00000 0.02060 0.01992 2.01503 A11 1.98521 0.00828 0.00000 0.02690 0.02532 2.01053 A12 1.97213 -0.00307 0.00000 0.02108 0.01948 1.99161 A13 1.85805 0.00204 0.00000 0.02147 0.02031 1.87836 A14 1.92384 0.00612 0.00000 0.02337 0.02290 1.94674 A15 1.92249 0.00871 0.00000 0.03180 0.03135 1.95384 A16 1.97682 -0.00188 0.00000 0.01388 0.01360 1.99042 A17 1.99067 -0.00120 0.00000 0.01131 0.01098 2.00165 A18 1.91992 0.00026 0.00000 0.00996 0.00961 1.92953 D1 -3.03714 -0.00633 0.00000 0.00549 0.00538 -3.03176 D2 1.03145 -0.02278 0.00000 -0.05592 -0.05643 0.97502 D3 -0.77389 0.02143 0.00000 0.06619 0.06655 -0.70734 D4 -2.98849 0.00499 0.00000 0.00479 0.00473 -2.98376 D5 0.05276 0.00314 0.00000 0.00486 0.00545 0.05820 D6 -2.24824 -0.01817 0.00000 -0.07376 -0.07380 -2.32204 D7 -2.20158 -0.01960 0.00000 -0.05558 -0.05550 -2.25708 D8 1.78061 -0.04092 0.00000 -0.13419 -0.13474 1.64586 D9 3.06601 -0.01009 0.00000 -0.00845 -0.00877 3.05724 D10 -0.90990 0.01642 0.00000 0.07236 0.07241 -0.83749 D11 -0.97938 0.00459 0.00000 0.04642 0.04656 -0.93282 D12 1.32790 0.03110 0.00000 0.12724 0.12774 1.45563 D13 0.07268 0.00798 0.00000 0.01528 0.01581 0.08849 D14 2.28658 0.00564 0.00000 0.05130 0.05191 2.33849 D15 -1.97256 -0.00344 0.00000 -0.04422 -0.04487 -2.01743 D16 0.24135 -0.00579 0.00000 -0.00820 -0.00877 0.23257 Item Value Threshold Converged? Maximum Force 0.040916 0.000450 NO RMS Force 0.014343 0.000300 NO Maximum Displacement 0.156544 0.001800 NO RMS Displacement 0.033967 0.001200 NO Predicted change in Energy=-2.613418D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150516 -0.112143 0.073029 2 6 0 -0.049617 0.030503 1.480463 3 6 0 2.535106 0.120512 0.574151 4 6 0 1.504078 -0.028185 -0.431621 5 1 0 -0.395292 -0.959070 -0.324922 6 1 0 1.634456 0.608350 -1.294770 7 6 0 1.219456 -1.691134 2.396596 8 1 0 1.361454 -1.523761 3.469808 9 1 0 0.603165 -2.587923 2.279832 10 6 0 2.497349 -1.812139 1.698890 11 1 0 3.360516 -1.805398 2.354132 12 1 0 2.555641 -2.639789 1.001088 13 1 0 3.533532 0.095649 0.161098 14 1 0 -1.058999 -0.144649 1.821187 15 1 0 2.449899 0.924357 1.297506 16 1 0 0.342667 0.943500 1.913576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428731 0.000000 3 C 2.447758 2.740492 0.000000 4 C 1.447015 2.464443 1.448001 0.000000 5 H 1.083308 2.087622 3.249779 2.117909 0.000000 6 H 2.142910 3.297261 2.131202 1.080371 2.741767 7 C 3.005796 2.326775 2.886919 3.293208 3.248075 8 H 3.872614 2.892119 3.530711 4.180698 4.219598 9 H 3.347291 2.814475 3.738631 3.836128 3.230298 10 C 3.322805 3.151203 2.236427 2.950959 3.631930 11 H 4.286565 3.970244 2.749321 3.790154 4.690384 12 H 3.610389 3.761333 2.793198 3.158942 3.645699 13 H 3.390536 3.818891 1.080781 2.117861 4.096866 14 H 2.126039 1.079640 3.813529 3.414392 2.389472 15 H 2.803719 2.660832 1.084744 2.189017 3.778185 16 H 2.130473 1.083991 2.697805 2.791594 3.029064 6 7 8 9 10 6 H 0.000000 7 C 4.368757 0.000000 8 H 5.227010 1.095428 0.000000 9 H 4.904845 1.094385 1.767339 0.000000 10 C 3.945295 1.460974 2.123575 2.127738 0.000000 11 H 4.703185 2.144527 2.306578 2.867203 1.083718 12 H 4.082885 2.152388 2.960773 2.334531 1.084126 13 H 2.447223 3.680352 4.276444 4.503071 2.660476 14 H 4.186992 2.813196 3.237050 2.990441 3.929770 15 H 2.735818 3.092375 3.449187 4.087971 2.766184 16 H 3.474842 2.818397 3.089848 3.559909 3.504610 11 12 13 14 15 11 H 0.000000 12 H 1.781786 0.000000 13 H 2.907458 3.023983 0.000000 14 H 4.751235 4.468099 4.889273 0.000000 15 H 3.065493 3.578013 1.775512 3.705318 0.000000 16 H 4.105842 4.309274 3.737867 1.776871 2.195526 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419663 0.603655 -0.441085 2 6 0 0.639114 1.381388 0.468391 3 6 0 0.300924 -1.337061 0.545609 4 6 0 1.285935 -0.836266 -0.390162 5 1 0 1.367700 0.995800 -1.449589 6 1 0 2.216702 -1.384775 -0.386881 7 6 0 -1.553605 0.795412 -0.043954 8 1 0 -2.226544 1.119142 0.757491 9 1 0 -1.798900 1.377279 -0.937789 10 6 0 -1.656683 -0.642188 -0.282963 11 1 0 -2.429515 -1.132024 0.297758 12 1 0 -1.729498 -0.923460 -1.327431 13 1 0 0.175220 -2.409152 0.491700 14 1 0 0.692089 2.449767 0.322163 15 1 0 0.352033 -1.018440 1.581243 16 1 0 0.768626 1.136222 1.516321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4225904 3.1734758 2.2040296 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9069146266 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.470574554 A.U. after 14 cycles Convg = 0.6125D-08 -V/T = 2.0046 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.055278265 -0.050344107 0.029669189 2 6 -0.000404818 -0.014253424 -0.002087134 3 6 0.018936786 -0.027960745 -0.016513261 4 6 -0.037001053 0.056770363 0.054950017 5 1 -0.022701138 0.024713093 -0.022527284 6 1 0.011912604 -0.041331771 -0.029058824 7 6 0.009018483 -0.010482106 0.001233446 8 1 -0.010333540 0.016450516 -0.012152788 9 1 -0.009297258 0.020563803 -0.008719801 10 6 -0.024404583 0.033448648 -0.001619608 11 1 0.000560699 0.015324411 -0.008445320 12 1 -0.000062146 0.016135279 -0.008984022 13 1 -0.000136015 0.006157268 -0.001173772 14 1 0.004235170 -0.009007365 0.003221637 15 1 -0.004502708 -0.023640508 0.016298372 16 1 0.008901253 -0.012543355 0.005909152 ------------------------------------------------------------------- Cartesian Forces: Max 0.056770363 RMS 0.022805178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038296869 RMS 0.012049741 Search for a saddle point. Step number 5 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04924 -0.01085 -0.00294 0.00821 0.01515 Eigenvalues --- 0.02068 0.02909 0.03636 0.03940 0.04213 Eigenvalues --- 0.04351 0.04724 0.05221 0.06071 0.06357 Eigenvalues --- 0.06946 0.07646 0.09038 0.12322 0.12462 Eigenvalues --- 0.13673 0.14393 0.16577 0.17800 0.18519 Eigenvalues --- 0.19366 0.22150 0.22613 0.23877 0.25334 Eigenvalues --- 0.29395 0.30829 0.33511 0.34226 0.36105 Eigenvalues --- 0.36512 0.37624 0.37768 0.37973 0.40400 Eigenvalues --- 0.43762 0.547531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12757 0.19500 0.00199 0.41603 0.22681 R6 R7 R8 R9 R10 1 0.13566 -0.01649 -0.02057 -0.12619 -0.01111 R11 R12 R13 R14 R15 1 0.28739 0.08304 0.20923 -0.01546 -0.01386 R16 R17 R18 R19 R20 1 -0.00423 -0.02941 -0.02648 -0.13442 0.22071 R21 R22 R23 R24 R25 1 0.22361 -0.01681 -0.02256 0.20448 0.00446 A1 A2 A3 A4 A5 1 0.00683 0.02732 -0.04308 0.06659 0.08742 A6 A7 A8 A9 A10 1 0.03629 0.07626 0.07792 0.02976 -0.02454 A11 A12 A13 A14 A15 1 0.00487 0.06267 0.06584 0.06254 0.05616 A16 A17 A18 D1 D2 1 0.07091 0.07076 0.04314 0.12708 -0.08469 D3 D4 D5 D6 D7 1 0.09796 -0.11382 0.05210 -0.02615 0.05026 D8 D9 D10 D11 D12 1 -0.02799 0.03915 0.09198 0.25183 0.30466 D13 D14 D15 D16 1 0.09612 0.29294 -0.07155 0.12527 RFO step: Lambda0=1.423460206D-04 Lambda=-7.08656390D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.03575191 RMS(Int)= 0.00121544 Iteration 2 RMS(Cart)= 0.00110418 RMS(Int)= 0.00046306 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00046306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69991 -0.01290 0.00000 -0.02090 -0.02077 2.67914 R2 2.73446 -0.02411 0.00000 -0.03721 -0.03700 2.69746 R3 2.04716 0.00039 0.00000 -0.00159 -0.00159 2.04557 R4 4.39697 -0.00891 0.00000 -0.00789 -0.00795 4.38902 R5 5.46531 -0.01674 0.00000 -0.05420 -0.05399 5.41132 R6 5.31859 -0.01781 0.00000 -0.05238 -0.05209 5.26650 R7 2.04022 -0.00043 0.00000 -0.00098 -0.00077 2.03945 R8 2.04845 -0.00004 0.00000 -0.00035 -0.00029 2.04815 R9 2.73633 -0.01151 0.00000 -0.02441 -0.02436 2.71197 R10 5.45549 0.01277 0.00000 0.02513 0.02472 5.48021 R11 4.22623 -0.01436 0.00000 -0.02232 -0.02184 4.20439 R12 5.19546 -0.02181 0.00000 -0.06113 -0.06120 5.13426 R13 5.27838 -0.02199 0.00000 -0.07058 -0.07074 5.20764 R14 2.04238 -0.00119 0.00000 0.00015 0.00019 2.04257 R15 2.04987 0.00083 0.00000 0.00017 0.00013 2.05000 R16 2.04160 0.00030 0.00000 -0.00268 -0.00268 2.03892 R17 2.07006 0.00023 0.00000 -0.00480 -0.00494 2.06512 R18 2.06809 0.00003 0.00000 -0.00679 -0.00696 2.06113 R19 2.76084 -0.01757 0.00000 -0.02942 -0.02936 2.73148 R20 5.31617 -0.00174 0.00000 -0.00965 -0.01000 5.30617 R21 5.32600 -0.00815 0.00000 -0.04972 -0.04981 5.27618 R22 2.04793 0.00909 0.00000 0.00162 0.00167 2.04960 R23 2.04870 0.00790 0.00000 0.00120 0.00131 2.05001 R24 5.02757 0.00243 0.00000 -0.00153 -0.00160 5.02597 R25 5.22733 -0.01117 0.00000 -0.06413 -0.06407 5.16326 A1 2.05872 0.01145 0.00000 0.01467 0.01457 2.07329 A2 1.94911 -0.00023 0.00000 0.01536 0.01434 1.96345 A3 1.96985 0.00793 0.00000 0.01965 0.01874 1.98859 A4 2.01048 0.00499 0.00000 0.01507 0.01448 2.02496 A5 2.01197 0.00788 0.00000 0.01405 0.01363 2.02559 A6 1.92718 0.00134 0.00000 0.01084 0.01033 1.93750 A7 1.97138 0.00058 0.00000 0.00877 0.00845 1.97983 A8 2.07528 0.01198 0.00000 0.01754 0.01731 2.09259 A9 1.92247 -0.00014 0.00000 0.00622 0.00585 1.92831 A10 2.01503 0.01395 0.00000 0.02107 0.02024 2.03527 A11 2.01053 0.00666 0.00000 0.02404 0.02244 2.03297 A12 1.99161 -0.00196 0.00000 0.01840 0.01673 2.00834 A13 1.87836 0.00194 0.00000 0.01699 0.01616 1.89452 A14 1.94674 0.00578 0.00000 0.01847 0.01816 1.96490 A15 1.95384 0.00795 0.00000 0.02537 0.02511 1.97895 A16 1.99042 -0.00021 0.00000 0.00971 0.00955 1.99997 A17 2.00165 0.00010 0.00000 0.00669 0.00647 2.00812 A18 1.92953 0.00037 0.00000 0.00757 0.00740 1.93694 D1 -3.03176 -0.00431 0.00000 -0.00195 -0.00220 -3.03396 D2 0.97502 -0.01945 0.00000 -0.04798 -0.04825 0.92676 D3 -0.70734 0.01960 0.00000 0.06050 0.06061 -0.64673 D4 -2.98376 0.00446 0.00000 0.01447 0.01456 -2.96920 D5 0.05820 0.00352 0.00000 0.00131 0.00183 0.06003 D6 -2.32204 -0.01768 0.00000 -0.08183 -0.08190 -2.40393 D7 -2.25708 -0.01710 0.00000 -0.05993 -0.05987 -2.31695 D8 1.64586 -0.03830 0.00000 -0.14307 -0.14360 1.50227 D9 3.05724 -0.00823 0.00000 -0.01012 -0.01035 3.04689 D10 -0.83749 0.01638 0.00000 0.07455 0.07465 -0.76284 D11 -0.93282 0.00478 0.00000 0.02771 0.02769 -0.90513 D12 1.45563 0.02939 0.00000 0.11237 0.11269 1.56832 D13 0.08849 0.00620 0.00000 0.00458 0.00505 0.09354 D14 2.33849 0.00663 0.00000 0.03112 0.03155 2.37003 D15 -2.01743 -0.00589 0.00000 -0.04791 -0.04840 -2.06582 D16 0.23257 -0.00546 0.00000 -0.02138 -0.02190 0.21067 Item Value Threshold Converged? Maximum Force 0.038297 0.000450 NO RMS Force 0.012050 0.000300 NO Maximum Displacement 0.155098 0.001800 NO RMS Displacement 0.035717 0.001200 NO Predicted change in Energy=-2.412765D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168446 -0.123123 0.096873 2 6 0 -0.050681 0.026227 1.489593 3 6 0 2.544150 0.128576 0.571291 4 6 0 1.502653 -0.033770 -0.402607 5 1 0 -0.406027 -0.936295 -0.327946 6 1 0 1.638379 0.526275 -1.314782 7 6 0 1.215934 -1.701316 2.387152 8 1 0 1.330869 -1.526163 3.459699 9 1 0 0.585530 -2.579908 2.244684 10 6 0 2.484552 -1.787897 1.699840 11 1 0 3.352638 -1.759867 2.349455 12 1 0 2.563370 -2.596499 0.980965 13 1 0 3.537896 0.097207 0.147271 14 1 0 -1.058633 -0.151312 1.832020 15 1 0 2.472650 0.916852 1.313132 16 1 0 0.362199 0.919694 1.943405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417742 0.000000 3 C 2.435650 2.754433 0.000000 4 C 1.427436 2.448850 1.435112 0.000000 5 H 1.082468 2.087143 3.262839 2.112625 0.000000 6 H 2.138970 3.311721 2.129755 1.078952 2.700473 7 C 2.972087 2.322570 2.900002 3.262771 3.253886 8 H 3.824703 2.863549 3.543037 4.144171 4.208445 9 H 3.289809 2.786910 3.737956 3.785773 3.209840 10 C 3.271899 3.124525 2.224869 2.908843 3.632160 11 H 4.229910 3.938538 2.716935 3.738409 4.687677 12 H 3.554555 3.737734 2.755763 3.099511 3.645112 13 H 3.377022 3.832069 1.080883 2.112281 4.104690 14 H 2.125384 1.079233 3.827247 3.401112 2.389048 15 H 2.805386 2.681707 1.084813 2.188226 3.796586 16 H 2.129481 1.083835 2.696196 2.777319 3.032144 6 7 8 9 10 6 H 0.000000 7 C 4.341076 0.000000 8 H 5.206029 1.092816 0.000000 9 H 4.840110 1.090701 1.772617 0.000000 10 C 3.893501 1.445437 2.120517 2.128479 0.000000 11 H 4.646694 2.137839 2.318363 2.887963 1.084601 12 H 3.984693 2.143431 2.967962 2.347150 1.084818 13 H 2.435131 3.693679 4.298660 4.503615 2.659627 14 H 4.199449 2.807907 3.201449 2.961696 3.905131 15 H 2.784688 3.096395 3.446700 4.081218 2.732279 16 H 3.521249 2.792037 3.036394 3.519639 3.448877 11 12 13 14 15 11 H 0.000000 12 H 1.787641 0.000000 13 H 2.886635 2.983420 0.000000 14 H 4.723823 4.452206 4.901859 0.000000 15 H 3.002195 3.530184 1.779269 3.725611 0.000000 16 H 4.035796 4.258527 3.740004 1.782757 2.202556 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388416 0.613421 -0.429535 2 6 0 0.619997 1.388949 0.474943 3 6 0 0.320854 -1.348368 0.542107 4 6 0 1.276209 -0.808835 -0.382960 5 1 0 1.384634 1.021694 -1.432050 6 1 0 2.195610 -1.367016 -0.468239 7 6 0 -1.556041 0.778634 -0.060508 8 1 0 -2.217934 1.114954 0.741385 9 1 0 -1.771332 1.362834 -0.956046 10 6 0 -1.626268 -0.648904 -0.276127 11 1 0 -2.379861 -1.158067 0.314813 12 1 0 -1.676001 -0.954624 -1.315786 13 1 0 0.211085 -2.421237 0.469919 14 1 0 0.659365 2.458181 0.333748 15 1 0 0.339447 -1.037728 1.581326 16 1 0 0.715980 1.131632 1.523405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4208614 3.2444573 2.2344305 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1599725328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.494692979 A.U. after 13 cycles Convg = 0.6592D-08 -V/T = 2.0042 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043408300 -0.046701663 0.025674268 2 6 0.001044818 -0.013391424 0.001367090 3 6 0.018067592 -0.026237237 -0.011933895 4 6 -0.030337589 0.057059442 0.043901093 5 1 -0.019578826 0.024228812 -0.020560329 6 1 0.010225070 -0.041757707 -0.024560110 7 6 0.004665220 -0.005907385 0.003133373 8 1 -0.009149289 0.014571808 -0.011058337 9 1 -0.008025146 0.018387396 -0.008206280 10 6 -0.016460987 0.027632237 -0.003400155 11 1 -0.000733216 0.013969017 -0.008507104 12 1 0.000085600 0.015821284 -0.006906784 13 1 -0.000298521 0.005962507 -0.000670269 14 1 0.004192341 -0.008195801 0.002676017 15 1 -0.004636533 -0.022989322 0.014227529 16 1 0.007531167 -0.012451964 0.004823893 ------------------------------------------------------------------- Cartesian Forces: Max 0.057059442 RMS 0.020255808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035449635 RMS 0.010299435 Search for a saddle point. Step number 6 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.04826 -0.00994 -0.00294 0.00847 0.01483 Eigenvalues --- 0.01892 0.02901 0.03643 0.03985 0.04194 Eigenvalues --- 0.04362 0.04630 0.05132 0.06037 0.06336 Eigenvalues --- 0.06897 0.07601 0.08987 0.12286 0.12419 Eigenvalues --- 0.13627 0.14386 0.16560 0.17741 0.18514 Eigenvalues --- 0.19358 0.22146 0.22638 0.23836 0.25401 Eigenvalues --- 0.29277 0.30599 0.33491 0.34179 0.36061 Eigenvalues --- 0.36508 0.37622 0.37758 0.37942 0.40406 Eigenvalues --- 0.43781 0.544901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12460 0.19972 0.00221 0.41774 0.23757 R6 R7 R8 R9 R10 1 0.14158 -0.01630 -0.02001 -0.12014 -0.01111 R11 R12 R13 R14 R15 1 0.28806 0.08876 0.22150 -0.01446 -0.01296 R16 R17 R18 R19 R20 1 -0.00339 -0.02798 -0.02421 -0.12954 0.22412 R21 R22 R23 R24 R25 1 0.23317 -0.01593 -0.02182 0.20415 0.01594 A1 A2 A3 A4 A5 1 0.00534 0.02641 -0.04371 0.06107 0.08233 A6 A7 A8 A9 A10 1 0.02880 0.06937 0.07379 0.02422 -0.02640 A11 A12 A13 A14 A15 1 0.00001 0.05773 0.05744 0.05797 0.04965 A16 A17 A18 D1 D2 1 0.06589 0.06822 0.03779 0.12541 -0.08156 D3 D4 D5 D6 D7 1 0.09255 -0.11443 0.05820 -0.00863 0.06264 D8 D9 D10 D11 D12 1 -0.00419 0.03598 0.08021 0.24350 0.28773 D13 D14 D15 D16 1 0.10869 0.29933 -0.05395 0.13669 RFO step: Lambda0=8.043938549D-04 Lambda=-6.20934557D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.03164995 RMS(Int)= 0.00116083 Iteration 2 RMS(Cart)= 0.00101009 RMS(Int)= 0.00045122 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00045122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67914 -0.00877 0.00000 -0.01699 -0.01688 2.66226 R2 2.69746 -0.01690 0.00000 -0.01464 -0.01446 2.68301 R3 2.04557 0.00026 0.00000 -0.00160 -0.00160 2.04397 R4 4.38902 -0.00735 0.00000 0.00706 0.00701 4.39603 R5 5.41132 -0.01502 0.00000 -0.04154 -0.04136 5.36996 R6 5.26650 -0.01539 0.00000 -0.04382 -0.04363 5.22287 R7 2.03945 -0.00052 0.00000 -0.00143 -0.00125 2.03820 R8 2.04815 0.00012 0.00000 -0.00168 -0.00166 2.04649 R9 2.71197 -0.00720 0.00000 -0.01962 -0.01955 2.69242 R10 5.48021 0.00993 0.00000 0.01991 0.01969 5.49990 R11 4.20439 -0.01157 0.00000 -0.01392 -0.01353 4.19086 R12 5.13426 -0.01860 0.00000 -0.05805 -0.05807 5.07619 R13 5.20764 -0.01962 0.00000 -0.05935 -0.05940 5.14823 R14 2.04257 -0.00081 0.00000 -0.00103 -0.00091 2.04166 R15 2.05000 0.00050 0.00000 -0.00121 -0.00120 2.04880 R16 2.03892 0.00038 0.00000 -0.00242 -0.00242 2.03650 R17 2.06512 0.00012 0.00000 -0.00578 -0.00589 2.05923 R18 2.06113 -0.00009 0.00000 -0.00673 -0.00684 2.05429 R19 2.73148 -0.01165 0.00000 -0.02045 -0.02048 2.71100 R20 5.30617 -0.00199 0.00000 -0.00013 -0.00043 5.30574 R21 5.27618 -0.00930 0.00000 -0.04366 -0.04370 5.23248 R22 2.04960 0.00606 0.00000 -0.00021 -0.00019 2.04941 R23 2.05001 0.00533 0.00000 -0.00118 -0.00115 2.04886 R24 5.02597 0.00109 0.00000 0.00591 0.00571 5.03168 R25 5.16326 -0.01151 0.00000 -0.06602 -0.06603 5.09723 A1 2.07329 0.00825 0.00000 0.01021 0.01013 2.08342 A2 1.96345 0.00037 0.00000 0.01756 0.01675 1.98019 A3 1.98859 0.00616 0.00000 0.01417 0.01338 2.00197 A4 2.02496 0.00378 0.00000 0.01377 0.01321 2.03817 A5 2.02559 0.00561 0.00000 0.01371 0.01331 2.03891 A6 1.93750 0.00110 0.00000 0.01024 0.00974 1.94724 A7 1.97983 0.00076 0.00000 0.01277 0.01235 1.99217 A8 2.09259 0.00845 0.00000 0.01282 0.01251 2.10511 A9 1.92831 -0.00004 0.00000 0.00741 0.00700 1.93531 A10 2.03527 0.01085 0.00000 0.01778 0.01683 2.05210 A11 2.03297 0.00502 0.00000 0.01932 0.01761 2.05058 A12 2.00834 -0.00127 0.00000 0.02063 0.01897 2.02731 A13 1.89452 0.00184 0.00000 0.01861 0.01776 1.91228 A14 1.96490 0.00481 0.00000 0.01832 0.01792 1.98282 A15 1.97895 0.00628 0.00000 0.02164 0.02126 2.00021 A16 1.99997 0.00004 0.00000 0.01011 0.00993 2.00989 A17 2.00812 0.00041 0.00000 0.00902 0.00881 2.01693 A18 1.93694 0.00044 0.00000 0.00851 0.00827 1.94520 D1 -3.03396 -0.00348 0.00000 0.00426 0.00401 -3.02995 D2 0.92676 -0.01579 0.00000 -0.04288 -0.04319 0.88357 D3 -0.64673 0.01696 0.00000 0.06159 0.06173 -0.58500 D4 -2.96920 0.00464 0.00000 0.01446 0.01453 -2.95467 D5 0.06003 0.00314 0.00000 0.00354 0.00386 0.06389 D6 -2.40393 -0.01707 0.00000 -0.08630 -0.08634 -2.49028 D7 -2.31695 -0.01524 0.00000 -0.05593 -0.05590 -2.37285 D8 1.50227 -0.03545 0.00000 -0.14577 -0.14610 1.35617 D9 3.04689 -0.00631 0.00000 -0.00269 -0.00287 3.04403 D10 -0.76284 0.01595 0.00000 0.08541 0.08562 -0.67722 D11 -0.90513 0.00422 0.00000 0.03945 0.03937 -0.86576 D12 1.56832 0.02648 0.00000 0.12754 0.12785 1.69618 D13 0.09354 0.00496 0.00000 0.01663 0.01699 0.11053 D14 2.37003 0.00606 0.00000 0.04846 0.04892 2.41895 D15 -2.06582 -0.00630 0.00000 -0.04008 -0.04056 -2.10638 D16 0.21067 -0.00520 0.00000 -0.00825 -0.00863 0.20204 Item Value Threshold Converged? Maximum Force 0.035450 0.000450 NO RMS Force 0.010299 0.000300 NO Maximum Displacement 0.152375 0.001800 NO RMS Displacement 0.031702 0.001200 NO Predicted change in Energy=-2.054414D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179150 -0.131008 0.114320 2 6 0 -0.057465 0.022300 1.494627 3 6 0 2.553580 0.136408 0.571736 4 6 0 1.506778 -0.034580 -0.379541 5 1 0 -0.416945 -0.910435 -0.340728 6 1 0 1.648906 0.445642 -1.333773 7 6 0 1.218345 -1.706903 2.385542 8 1 0 1.317012 -1.510963 3.452930 9 1 0 0.570744 -2.566342 2.231517 10 6 0 2.474163 -1.773990 1.695257 11 1 0 3.352221 -1.730507 2.330285 12 1 0 2.559263 -2.560918 0.954302 13 1 0 3.546293 0.107790 0.146337 14 1 0 -1.062552 -0.163591 1.838956 15 1 0 2.483534 0.899644 1.338551 16 1 0 0.370899 0.896133 1.969725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408807 0.000000 3 C 2.432830 2.771698 0.000000 4 C 1.419786 2.441843 1.424767 0.000000 5 H 1.081621 2.089917 3.279099 2.114081 0.000000 6 H 2.142355 3.330281 2.131907 1.077670 2.663235 7 C 2.953273 2.326277 2.910420 3.244310 3.277359 8 H 3.787522 2.841660 3.541782 4.111393 4.214152 9 H 3.250649 2.763823 3.740504 3.755476 3.214654 10 C 3.235095 3.110636 2.217708 2.875095 3.639982 11 H 4.187754 3.923853 2.686205 3.691204 4.691848 12 H 3.503566 3.716482 2.724327 3.044544 3.641292 13 H 3.375752 3.848671 1.080399 2.111028 4.120834 14 H 2.125383 1.078572 3.843470 3.397032 2.392824 15 H 2.805560 2.692725 1.084177 2.186016 3.809086 16 H 2.129393 1.082958 2.701047 2.770469 3.036870 6 7 8 9 10 6 H 0.000000 7 C 4.318813 0.000000 8 H 5.181794 1.089699 0.000000 9 H 4.790175 1.087081 1.778367 0.000000 10 C 3.844846 1.434599 2.120754 2.130352 0.000000 11 H 4.589361 2.134722 2.334654 2.906026 1.084499 12 H 3.886315 2.139124 2.981399 2.363369 1.084210 13 H 2.430010 3.704929 4.303907 4.511413 2.662651 14 H 4.217746 2.807678 3.175318 2.931718 3.888752 15 H 2.836201 3.080743 3.412096 4.058227 2.697340 16 H 3.570623 2.768910 2.981466 3.478103 3.410075 11 12 13 14 15 11 H 0.000000 12 H 1.792121 0.000000 13 H 2.861229 2.957877 0.000000 14 H 4.710292 4.432531 4.917322 0.000000 15 H 2.942082 3.482653 1.782656 3.735719 0.000000 16 H 3.989677 4.215593 3.745578 1.787428 2.204908 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369405 0.617363 -0.420806 2 6 0 0.613369 1.397578 0.476084 3 6 0 0.328680 -1.358621 0.544097 4 6 0 1.265488 -0.797746 -0.371200 5 1 0 1.416525 1.032478 -1.418485 6 1 0 2.163447 -1.368741 -0.541515 7 6 0 -1.558999 0.769773 -0.070031 8 1 0 -2.201475 1.111969 0.740876 9 1 0 -1.747857 1.364822 -0.959972 10 6 0 -1.604273 -0.648756 -0.279319 11 1 0 -2.341570 -1.178953 0.313490 12 1 0 -1.623990 -0.968421 -1.315146 13 1 0 0.226161 -2.431560 0.469569 14 1 0 0.641480 2.466299 0.333390 15 1 0 0.310237 -1.039630 1.580121 16 1 0 0.675024 1.134187 1.524713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4045432 3.2966539 2.2532585 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9436801455 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.515130127 A.U. after 14 cycles Convg = 0.4676D-08 -V/T = 2.0039 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037131288 -0.041768281 0.021890681 2 6 0.001683603 -0.011666445 0.001752872 3 6 0.014968385 -0.023190408 -0.010095907 4 6 -0.027057245 0.055168693 0.036198636 5 1 -0.016288170 0.022975028 -0.017952130 6 1 0.008796725 -0.040732516 -0.019483593 7 6 0.004370462 -0.003615587 0.002770261 8 1 -0.007876753 0.012675046 -0.009687691 9 1 -0.007213246 0.016288710 -0.007804678 10 6 -0.012717228 0.022206576 -0.001990973 11 1 -0.001424907 0.012981207 -0.008169041 12 1 0.000009510 0.014756554 -0.005306088 13 1 -0.000355991 0.005481198 -0.000510887 14 1 0.003956280 -0.007452700 0.002244662 15 1 -0.004592560 -0.022203323 0.012192169 16 1 0.006609846 -0.011903753 0.003951705 ------------------------------------------------------------------- Cartesian Forces: Max 0.055168693 RMS 0.018127426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031945374 RMS 0.008985285 Search for a saddle point. Step number 7 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.04756 -0.01039 -0.00296 0.01203 0.01524 Eigenvalues --- 0.02028 0.02903 0.03510 0.03881 0.04133 Eigenvalues --- 0.04340 0.04576 0.05135 0.05959 0.06311 Eigenvalues --- 0.06867 0.07590 0.08947 0.12255 0.12363 Eigenvalues --- 0.13586 0.14279 0.16569 0.17649 0.18505 Eigenvalues --- 0.19297 0.22082 0.22626 0.23767 0.25328 Eigenvalues --- 0.29147 0.30341 0.33460 0.34116 0.36010 Eigenvalues --- 0.36494 0.37621 0.37746 0.37902 0.40381 Eigenvalues --- 0.43775 0.542351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12585 0.19492 0.00241 0.42125 0.24518 R6 R7 R8 R9 R10 1 0.14942 -0.01628 -0.01955 -0.11854 -0.01052 R11 R12 R13 R14 R15 1 0.29556 0.10125 0.23338 -0.01344 -0.01225 R16 R17 R18 R19 R20 1 -0.00272 -0.02636 -0.02261 -0.13201 0.22785 R21 R22 R23 R24 R25 1 0.24354 -0.01564 -0.02129 0.20482 0.02907 A1 A2 A3 A4 A5 1 0.00571 0.02420 -0.04383 0.05734 0.07866 A6 A7 A8 A9 A10 1 0.02231 0.06265 0.07162 0.01849 -0.02753 A11 A12 A13 A14 A15 1 -0.00351 0.05198 0.04940 0.05376 0.04559 A16 A17 A18 D1 D2 1 0.06335 0.06557 0.03293 0.12391 -0.08249 D3 D4 D5 D6 D7 1 0.08777 -0.11863 0.06131 0.00774 0.07198 D8 D9 D10 D11 D12 1 0.01840 0.02873 0.06350 0.23287 0.26764 D13 D14 D15 D16 1 0.10616 0.29497 -0.05307 0.13574 RFO step: Lambda0=1.330280370D-03 Lambda=-5.39343130D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.356 Iteration 1 RMS(Cart)= 0.03102662 RMS(Int)= 0.00117794 Iteration 2 RMS(Cart)= 0.00106236 RMS(Int)= 0.00047738 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00047738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66226 -0.00726 0.00000 -0.02329 -0.02318 2.63908 R2 2.68301 -0.01544 0.00000 -0.02307 -0.02288 2.66012 R3 2.04397 -0.00003 0.00000 -0.00166 -0.00166 2.04231 R4 4.39603 -0.00568 0.00000 0.02407 0.02402 4.42005 R5 5.36996 -0.01306 0.00000 -0.03659 -0.03642 5.33354 R6 5.22287 -0.01279 0.00000 -0.03280 -0.03261 5.19026 R7 2.03820 -0.00034 0.00000 -0.00221 -0.00203 2.03618 R8 2.04649 0.00025 0.00000 -0.00236 -0.00233 2.04416 R9 2.69242 -0.00621 0.00000 -0.02455 -0.02448 2.66794 R10 5.49990 0.00711 0.00000 0.01650 0.01630 5.51619 R11 4.19086 -0.00855 0.00000 0.00839 0.00871 4.19958 R12 5.07619 -0.01551 0.00000 -0.04125 -0.04124 5.03495 R13 5.14823 -0.01712 0.00000 -0.04741 -0.04744 5.10079 R14 2.04166 -0.00054 0.00000 -0.00078 -0.00066 2.04100 R15 2.04880 0.00029 0.00000 -0.00268 -0.00269 2.04611 R16 2.03650 0.00026 0.00000 -0.00209 -0.00209 2.03441 R17 2.05923 0.00019 0.00000 -0.00422 -0.00432 2.05491 R18 2.05429 -0.00022 0.00000 -0.00604 -0.00615 2.04814 R19 2.71100 -0.00991 0.00000 -0.03117 -0.03121 2.67979 R20 5.30574 -0.00224 0.00000 0.00946 0.00915 5.31490 R21 5.23248 -0.00963 0.00000 -0.03776 -0.03781 5.19467 R22 2.04941 0.00383 0.00000 -0.00259 -0.00259 2.04681 R23 2.04886 0.00358 0.00000 -0.00297 -0.00295 2.04591 R24 5.03168 0.00046 0.00000 0.01311 0.01291 5.04459 R25 5.09723 -0.01159 0.00000 -0.06216 -0.06216 5.03507 A1 2.08342 0.00613 0.00000 0.01018 0.01012 2.09354 A2 1.98019 0.00052 0.00000 0.01630 0.01554 1.99573 A3 2.00197 0.00460 0.00000 0.01065 0.00989 2.01187 A4 2.03817 0.00278 0.00000 0.01509 0.01443 2.05260 A5 2.03891 0.00400 0.00000 0.01492 0.01441 2.05332 A6 1.94724 0.00101 0.00000 0.00976 0.00913 1.95637 A7 1.99217 0.00082 0.00000 0.01351 0.01303 2.00521 A8 2.10511 0.00576 0.00000 0.01195 0.01160 2.11670 A9 1.93531 0.00026 0.00000 0.00781 0.00735 1.94266 A10 2.05210 0.00833 0.00000 0.01811 0.01707 2.06917 A11 2.05058 0.00362 0.00000 0.01535 0.01358 2.06416 A12 2.02731 -0.00095 0.00000 0.01757 0.01586 2.04317 A13 1.91228 0.00175 0.00000 0.01855 0.01762 1.92990 A14 1.98282 0.00386 0.00000 0.01708 0.01659 1.99941 A15 2.00021 0.00550 0.00000 0.02192 0.02145 2.02166 A16 2.00989 0.00067 0.00000 0.01587 0.01554 2.02543 A17 2.01693 0.00041 0.00000 0.01097 0.01062 2.02756 A18 1.94520 0.00062 0.00000 0.00952 0.00907 1.95428 D1 -3.02995 -0.00274 0.00000 0.00836 0.00814 -3.02181 D2 0.88357 -0.01285 0.00000 -0.04528 -0.04561 0.83796 D3 -0.58500 0.01440 0.00000 0.06370 0.06386 -0.52114 D4 -2.95467 0.00429 0.00000 0.01006 0.01011 -2.94456 D5 0.06389 0.00252 0.00000 0.00444 0.00468 0.06857 D6 -2.49028 -0.01613 0.00000 -0.08942 -0.08944 -2.57972 D7 -2.37285 -0.01330 0.00000 -0.05368 -0.05366 -2.42650 D8 1.35617 -0.03195 0.00000 -0.14754 -0.14778 1.20839 D9 3.04403 -0.00506 0.00000 -0.00728 -0.00745 3.03658 D10 -0.67722 0.01481 0.00000 0.08458 0.08478 -0.59244 D11 -0.86576 0.00370 0.00000 0.03888 0.03882 -0.82694 D12 1.69618 0.02357 0.00000 0.13074 0.13105 1.82722 D13 0.11053 0.00373 0.00000 0.00264 0.00293 0.11345 D14 2.41895 0.00584 0.00000 0.04607 0.04661 2.46557 D15 -2.10638 -0.00716 0.00000 -0.05863 -0.05920 -2.16559 D16 0.20204 -0.00504 0.00000 -0.01521 -0.01552 0.18653 Item Value Threshold Converged? Maximum Force 0.031945 0.000450 NO RMS Force 0.008985 0.000300 NO Maximum Displacement 0.144703 0.001800 NO RMS Displacement 0.031036 0.001200 NO Predicted change in Energy=-1.772524D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187119 -0.130061 0.130122 2 6 0 -0.062607 0.022586 1.495646 3 6 0 2.555883 0.141466 0.565926 4 6 0 1.503220 -0.029845 -0.359154 5 1 0 -0.430387 -0.872256 -0.355511 6 1 0 1.650489 0.369069 -1.348176 7 6 0 1.225140 -1.718086 2.380314 8 1 0 1.296940 -1.501622 3.443542 9 1 0 0.560419 -2.556263 2.206287 10 6 0 2.470200 -1.765886 1.703191 11 1 0 3.353407 -1.693002 2.325926 12 1 0 2.571826 -2.531090 0.944074 13 1 0 3.546959 0.109333 0.137855 14 1 0 -1.062977 -0.172640 1.845149 15 1 0 2.493448 0.876115 1.358865 16 1 0 0.384847 0.870862 1.995984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396539 0.000000 3 C 2.423776 2.781187 0.000000 4 C 1.407677 2.427931 1.411814 0.000000 5 H 1.080743 2.088729 3.285496 2.109148 0.000000 6 H 2.139146 3.337974 2.129631 1.076562 2.618457 7 C 2.943242 2.338988 2.919043 3.229887 3.307708 8 H 3.753883 2.822389 3.544764 4.082790 4.220493 9 H 3.215007 2.746567 3.735024 3.721982 3.221860 10 C 3.219151 3.107542 2.222320 2.863940 3.667456 11 H 4.158091 3.911746 2.664380 3.660456 4.709652 12 H 3.480559 3.710220 2.699223 3.016048 3.667961 13 H 3.368367 3.857472 1.080051 2.107903 4.126283 14 H 2.122704 1.077500 3.851132 3.385957 2.394271 15 H 2.800242 2.698266 1.082756 2.180116 3.813751 16 H 2.126590 1.081723 2.700089 2.758388 3.038518 6 7 8 9 10 6 H 0.000000 7 C 4.294039 0.000000 8 H 5.156068 1.087412 0.000000 9 H 4.730753 1.083826 1.784805 0.000000 10 C 3.813240 1.418082 2.115466 2.127220 0.000000 11 H 4.544347 2.129110 2.348350 2.925802 1.083128 12 H 3.809750 2.130101 2.988726 2.374779 1.082647 13 H 2.423293 3.709303 4.311070 4.505911 2.669482 14 H 4.225360 2.812522 3.144879 2.906457 3.878392 15 H 2.880234 3.062979 3.380997 4.029385 2.664446 16 H 3.610685 2.748900 2.925067 3.438057 3.374443 11 12 13 14 15 11 H 0.000000 12 H 1.795209 0.000000 13 H 2.841395 2.927919 0.000000 14 H 4.695433 4.425609 4.924010 0.000000 15 H 2.876647 3.433256 1.785695 3.739588 0.000000 16 H 3.936319 4.178836 3.745867 1.791045 2.202759 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362083 0.609377 -0.409099 2 6 0 0.623573 1.397521 0.476200 3 6 0 0.329344 -1.367322 0.540009 4 6 0 1.254445 -0.793278 -0.358812 5 1 0 1.464926 1.029001 -1.399728 6 1 0 2.120567 -1.380486 -0.611805 7 6 0 -1.558770 0.769577 -0.084093 8 1 0 -2.174602 1.134226 0.734594 9 1 0 -1.709938 1.372223 -0.972150 10 6 0 -1.603889 -0.634828 -0.275324 11 1 0 -2.319921 -1.174797 0.332046 12 1 0 -1.604281 -0.977100 -1.302443 13 1 0 0.221630 -2.438913 0.458767 14 1 0 0.646232 2.465125 0.332272 15 1 0 0.272635 -1.043300 1.571587 16 1 0 0.642042 1.127732 1.523576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4163689 3.3239285 2.2630823 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7590042741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.532833555 A.U. after 14 cycles Convg = 0.4310D-08 -V/T = 2.0035 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025309322 -0.038309336 0.020105419 2 6 -0.000265985 -0.007416930 0.002218708 3 6 0.013880386 -0.017042476 -0.010427840 4 6 -0.016971940 0.052675131 0.026587205 5 1 -0.013459159 0.021209466 -0.015201024 6 1 0.007573795 -0.039042607 -0.014931099 7 6 0.004584161 -0.004097555 0.005488386 8 1 -0.007102210 0.011048536 -0.008728260 9 1 -0.006714393 0.014726697 -0.007555203 10 6 -0.009681494 0.014677137 -0.001241451 11 1 -0.001526801 0.012575928 -0.007621239 12 1 0.000021696 0.013247378 -0.004452355 13 1 -0.000452492 0.005350659 -0.000401433 14 1 0.003395695 -0.006831593 0.001903156 15 1 -0.004606864 -0.021429776 0.010917827 16 1 0.006016282 -0.011340660 0.003339205 ------------------------------------------------------------------- Cartesian Forces: Max 0.052675131 RMS 0.015697135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028269985 RMS 0.007700228 Search for a saddle point. Step number 8 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.05062 -0.00956 -0.00294 0.00979 0.01559 Eigenvalues --- 0.02282 0.02806 0.03375 0.03817 0.04117 Eigenvalues --- 0.04346 0.04630 0.05198 0.05921 0.06288 Eigenvalues --- 0.06775 0.07534 0.08865 0.12250 0.12312 Eigenvalues --- 0.13551 0.14168 0.16550 0.17582 0.18506 Eigenvalues --- 0.19346 0.22068 0.22642 0.23699 0.25347 Eigenvalues --- 0.29010 0.30027 0.33422 0.34043 0.35976 Eigenvalues --- 0.36481 0.37615 0.37715 0.37865 0.40367 Eigenvalues --- 0.43783 0.539681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12744 0.20680 0.00161 0.41569 0.22058 R6 R7 R8 R9 R10 1 0.12569 -0.01657 -0.02113 -0.12532 -0.00104 R11 R12 R13 R14 R15 1 0.29127 0.07905 0.21179 -0.01336 -0.01290 R16 R17 R18 R19 R20 1 -0.00331 -0.02719 -0.02290 -0.13567 0.22043 R21 R22 R23 R24 R25 1 0.22012 -0.01663 -0.02295 0.20099 0.00321 A1 A2 A3 A4 A5 1 0.00659 0.03000 -0.04135 0.05610 0.07944 A6 A7 A8 A9 A10 1 0.02028 0.06355 0.06828 0.01760 -0.02582 A11 A12 A13 A14 A15 1 -0.00408 0.05894 0.04972 0.05589 0.04706 A16 A17 A18 D1 D2 1 0.06378 0.06632 0.03239 0.12767 -0.09770 D3 D4 D5 D6 D7 1 0.10561 -0.11975 0.05885 -0.02021 0.05619 D8 D9 D10 D11 D12 1 -0.02288 0.02793 0.08875 0.24690 0.30773 D13 D14 D15 D16 1 0.10152 0.30704 -0.07867 0.12685 RFO step: Lambda0=1.045523273D-04 Lambda=-4.63451121D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.366 Iteration 1 RMS(Cart)= 0.03790751 RMS(Int)= 0.00101976 Iteration 2 RMS(Cart)= 0.00100148 RMS(Int)= 0.00034298 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00034298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63908 -0.00484 0.00000 -0.00675 -0.00663 2.63244 R2 2.66012 -0.00635 0.00000 -0.00769 -0.00751 2.65261 R3 2.04231 -0.00004 0.00000 -0.00219 -0.00219 2.04012 R4 4.42005 -0.00323 0.00000 -0.02595 -0.02611 4.39394 R5 5.33354 -0.01144 0.00000 -0.07131 -0.07109 5.26245 R6 5.19026 -0.01126 0.00000 -0.06130 -0.06102 5.12924 R7 2.03618 -0.00059 0.00000 -0.00023 -0.00008 2.03610 R8 2.04416 0.00000 0.00000 -0.00165 -0.00161 2.04255 R9 2.66794 -0.00535 0.00000 -0.01589 -0.01584 2.65211 R10 5.51619 0.00638 0.00000 0.02100 0.02063 5.53682 R11 4.19958 -0.00552 0.00000 -0.02283 -0.02258 4.17700 R12 5.03495 -0.01324 0.00000 -0.06200 -0.06201 4.97294 R13 5.10079 -0.01423 0.00000 -0.07399 -0.07407 5.02672 R14 2.04100 -0.00077 0.00000 -0.00116 -0.00117 2.03983 R15 2.04611 -0.00013 0.00000 -0.00204 -0.00206 2.04405 R16 2.03441 0.00029 0.00000 -0.00158 -0.00158 2.03282 R17 2.05491 0.00005 0.00000 -0.00307 -0.00320 2.05172 R18 2.04814 0.00008 0.00000 -0.00379 -0.00394 2.04420 R19 2.67979 -0.00701 0.00000 -0.01294 -0.01286 2.66692 R20 5.31490 -0.00119 0.00000 -0.02258 -0.02283 5.29206 R21 5.19467 -0.00888 0.00000 -0.07133 -0.07139 5.12328 R22 2.04681 0.00286 0.00000 -0.00119 -0.00119 2.04563 R23 2.04591 0.00233 0.00000 -0.00167 -0.00162 2.04428 R24 5.04459 0.00061 0.00000 -0.00962 -0.00961 5.03498 R25 5.03507 -0.01065 0.00000 -0.07144 -0.07139 4.96368 A1 2.09354 0.00470 0.00000 0.00682 0.00678 2.10032 A2 1.99573 0.00051 0.00000 0.01249 0.01183 2.00756 A3 2.01187 0.00335 0.00000 0.01180 0.01118 2.02305 A4 2.05260 0.00257 0.00000 0.00669 0.00635 2.05895 A5 2.05332 0.00334 0.00000 0.00822 0.00800 2.06132 A6 1.95637 0.00092 0.00000 0.00886 0.00862 1.96499 A7 2.00521 0.00118 0.00000 0.01009 0.00996 2.01516 A8 2.11670 0.00424 0.00000 0.00214 0.00203 2.11873 A9 1.94266 0.00043 0.00000 0.00779 0.00761 1.95027 A10 2.06917 0.00607 0.00000 0.01351 0.01273 2.08190 A11 2.06416 0.00254 0.00000 0.00957 0.00826 2.07241 A12 2.04317 -0.00058 0.00000 0.01400 0.01273 2.05591 A13 1.92990 0.00146 0.00000 0.01336 0.01274 1.94265 A14 1.99941 0.00359 0.00000 0.01351 0.01324 2.01265 A15 2.02166 0.00449 0.00000 0.01622 0.01599 2.03765 A16 2.02543 0.00102 0.00000 0.00805 0.00792 2.03335 A17 2.02756 0.00111 0.00000 0.00574 0.00555 2.03311 A18 1.95428 0.00069 0.00000 0.00798 0.00781 1.96209 D1 -3.02181 -0.00136 0.00000 -0.00234 -0.00256 -3.02437 D2 0.83796 -0.01124 0.00000 -0.03902 -0.03915 0.79880 D3 -0.52114 0.01304 0.00000 0.05030 0.05030 -0.47083 D4 -2.94456 0.00316 0.00000 0.01361 0.01371 -2.93085 D5 0.06857 0.00235 0.00000 -0.00281 -0.00267 0.06590 D6 -2.57972 -0.01472 0.00000 -0.08644 -0.08640 -2.66612 D7 -2.42650 -0.01120 0.00000 -0.05612 -0.05618 -2.48269 D8 1.20839 -0.02827 0.00000 -0.13975 -0.13992 1.06847 D9 3.03658 -0.00421 0.00000 -0.00779 -0.00800 3.02858 D10 -0.59244 0.01350 0.00000 0.07360 0.07370 -0.51874 D11 -0.82694 0.00417 0.00000 0.02395 0.02387 -0.80306 D12 1.82722 0.02188 0.00000 0.10534 0.10557 1.93279 D13 0.11345 0.00241 0.00000 -0.01133 -0.01102 0.10244 D14 2.46557 0.00604 0.00000 0.01781 0.01817 2.48374 D15 -2.16559 -0.00805 0.00000 -0.06183 -0.06223 -2.22782 D16 0.18653 -0.00442 0.00000 -0.03268 -0.03305 0.15348 Item Value Threshold Converged? Maximum Force 0.028270 0.000450 NO RMS Force 0.007700 0.000300 NO Maximum Displacement 0.147261 0.001800 NO RMS Displacement 0.037722 0.001200 NO Predicted change in Energy=-1.591865D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193021 -0.133092 0.148372 2 6 0 -0.059693 0.015557 1.510199 3 6 0 2.564751 0.141224 0.556865 4 6 0 1.503309 -0.031717 -0.344833 5 1 0 -0.450055 -0.834477 -0.361541 6 1 0 1.650195 0.291141 -1.360396 7 6 0 1.218506 -1.726676 2.368837 8 1 0 1.257775 -1.509635 3.431918 9 1 0 0.547296 -2.548911 2.160089 10 6 0 2.466239 -1.742198 1.709582 11 1 0 3.343955 -1.636134 2.334218 12 1 0 2.595842 -2.490940 0.939612 13 1 0 3.552656 0.102611 0.123589 14 1 0 -1.059257 -0.178087 1.862748 15 1 0 2.508302 0.861062 1.362249 16 1 0 0.411084 0.838951 2.028533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393030 0.000000 3 C 2.422234 2.795057 0.000000 4 C 1.403703 2.426180 1.403434 0.000000 5 H 1.079582 2.092450 3.299169 2.111950 0.000000 6 H 2.140026 3.352608 2.129502 1.075724 2.583753 7 C 2.919177 2.325173 2.929961 3.212165 3.321909 8 H 3.716214 2.784769 3.563629 4.063050 4.214600 9 H 3.163653 2.714275 3.725222 3.677617 3.208210 10 C 3.192823 3.083795 2.210371 2.841408 3.690295 11 H 4.118913 3.871939 2.631566 3.624837 4.722741 12 H 3.458187 3.695938 2.660028 2.981812 3.703290 13 H 3.367985 3.870314 1.079433 2.106487 4.139466 14 H 2.123514 1.077459 3.865324 3.385496 2.397798 15 H 2.796849 2.707650 1.081664 2.172831 3.820756 16 H 2.127774 1.080870 2.700168 2.753885 3.042100 6 7 8 9 10 6 H 0.000000 7 C 4.262057 0.000000 8 H 5.134498 1.085721 0.000000 9 H 4.655761 1.081744 1.789532 0.000000 10 C 3.771626 1.411275 2.116817 2.129810 0.000000 11 H 4.498154 2.127659 2.360741 2.946996 1.082499 12 H 3.731523 2.126932 2.994157 2.385261 1.081788 13 H 2.420147 3.719636 4.337150 4.495565 2.664395 14 H 4.236740 2.800439 3.099024 2.879276 3.859926 15 H 2.911006 3.061565 3.386378 4.013728 2.626665 16 H 3.649703 2.711122 2.863954 3.393151 3.314774 11 12 13 14 15 11 H 0.000000 12 H 1.798692 0.000000 13 H 2.820226 2.882342 0.000000 14 H 4.662238 4.422807 4.936924 0.000000 15 H 2.806960 3.379675 1.788911 3.749375 0.000000 16 H 3.849834 4.128812 3.747063 1.795482 2.200624 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.343847 0.625366 -0.394187 2 6 0 0.594668 1.405749 0.483461 3 6 0 0.345545 -1.377758 0.532154 4 6 0 1.255358 -0.774852 -0.350099 5 1 0 1.498858 1.057752 -1.371179 6 1 0 2.099453 -1.356981 -0.675386 7 6 0 -1.558255 0.755683 -0.107101 8 1 0 -2.168823 1.141782 0.703407 9 1 0 -1.674956 1.348916 -1.004110 10 6 0 -1.581884 -0.646493 -0.265349 11 1 0 -2.274019 -1.191963 0.363313 12 1 0 -1.566877 -1.017712 -1.281339 13 1 0 0.249479 -2.448888 0.439266 14 1 0 0.606101 2.474240 0.345208 15 1 0 0.260814 -1.055608 1.561249 16 1 0 0.574295 1.122293 1.526302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4039712 3.3816730 2.2803268 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5013074483 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.548715180 A.U. after 12 cycles Convg = 0.9509D-08 -V/T = 2.0033 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022073448 -0.033376313 0.016100281 2 6 0.001409754 -0.007996933 0.002845737 3 6 0.012686578 -0.015522285 -0.006070113 4 6 -0.017773217 0.048357884 0.019540107 5 1 -0.011065422 0.019647134 -0.013032903 6 1 0.006194100 -0.036395318 -0.010977334 7 6 0.001731823 -0.000711066 0.005506359 8 1 -0.006117697 0.009553889 -0.007895046 9 1 -0.005327861 0.012924260 -0.006610454 10 6 -0.005686206 0.011932020 -0.002593195 11 1 -0.001973719 0.010713672 -0.006932247 12 1 0.000081383 0.011872716 -0.003263694 13 1 -0.000341260 0.004916182 -0.000186993 14 1 0.003381993 -0.006003866 0.001570580 15 1 -0.004131439 -0.019420427 0.009436079 16 1 0.004857741 -0.010491549 0.002562836 ------------------------------------------------------------------- Cartesian Forces: Max 0.048357884 RMS 0.013868977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025054127 RMS 0.006642218 Search for a saddle point. Step number 9 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.05051 -0.00918 -0.00302 0.01309 0.01514 Eigenvalues --- 0.01995 0.02844 0.03369 0.03815 0.04083 Eigenvalues --- 0.04352 0.04553 0.05122 0.05798 0.06264 Eigenvalues --- 0.06745 0.07467 0.08792 0.12229 0.12278 Eigenvalues --- 0.13535 0.14126 0.16528 0.17495 0.18499 Eigenvalues --- 0.19289 0.22023 0.22664 0.23648 0.25320 Eigenvalues --- 0.28911 0.29779 0.33391 0.33992 0.35938 Eigenvalues --- 0.36478 0.37607 0.37684 0.37843 0.40347 Eigenvalues --- 0.43801 0.537811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12682 0.20553 0.00187 0.41985 0.22997 R6 R7 R8 R9 R10 1 0.13229 -0.01652 -0.02056 -0.12228 -0.00067 R11 R12 R13 R14 R15 1 0.29354 0.08629 0.22145 -0.01159 -0.01206 R16 R17 R18 R19 R20 1 -0.00302 -0.02551 -0.02110 -0.13500 0.22373 R21 R22 R23 R24 R25 1 0.23059 -0.01606 -0.02235 0.19864 0.01401 A1 A2 A3 A4 A5 1 0.00596 0.02890 -0.04207 0.05300 0.07578 A6 A7 A8 A9 A10 1 0.01511 0.05728 0.06682 0.01345 -0.02748 A11 A12 A13 A14 A15 1 -0.00769 0.05519 0.04282 0.05102 0.04195 A16 A17 A18 D1 D2 1 0.06024 0.06360 0.02789 0.12711 -0.09470 D3 D4 D5 D6 D7 1 0.10085 -0.12095 0.06148 -0.00492 0.06515 D8 D9 D10 D11 D12 1 -0.00125 0.02717 0.07856 0.23996 0.29135 D13 D14 D15 D16 1 0.10628 0.30749 -0.06767 0.13354 RFO step: Lambda0=5.512624689D-05 Lambda=-3.98498779D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.03131282 RMS(Int)= 0.00102488 Iteration 2 RMS(Cart)= 0.00095057 RMS(Int)= 0.00039632 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00039632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63244 -0.00387 0.00000 -0.00923 -0.00913 2.62331 R2 2.65261 -0.00728 0.00000 -0.01813 -0.01796 2.63466 R3 2.04012 -0.00002 0.00000 -0.00163 -0.00163 2.03848 R4 4.39394 -0.00277 0.00000 -0.00714 -0.00720 4.38674 R5 5.26245 -0.01000 0.00000 -0.05719 -0.05703 5.20542 R6 5.12924 -0.00935 0.00000 -0.04864 -0.04847 5.08077 R7 2.03610 -0.00047 0.00000 -0.00122 -0.00106 2.03504 R8 2.04255 0.00015 0.00000 -0.00246 -0.00244 2.04011 R9 2.65211 -0.00186 0.00000 -0.00626 -0.00619 2.64592 R10 5.53682 0.00407 0.00000 0.01081 0.01066 5.54748 R11 4.17700 -0.00434 0.00000 -0.00766 -0.00745 4.16954 R12 4.97294 -0.01078 0.00000 -0.05144 -0.05140 4.92154 R13 5.02672 -0.01198 0.00000 -0.05452 -0.05450 4.97222 R14 2.03983 -0.00034 0.00000 -0.00120 -0.00108 2.03875 R15 2.04405 -0.00002 0.00000 -0.00302 -0.00301 2.04104 R16 2.03282 0.00029 0.00000 -0.00154 -0.00154 2.03129 R17 2.05172 -0.00021 0.00000 -0.00414 -0.00423 2.04749 R18 2.04420 -0.00026 0.00000 -0.00388 -0.00396 2.04024 R19 2.66692 -0.00408 0.00000 -0.00864 -0.00870 2.65822 R20 5.29206 -0.00180 0.00000 -0.01228 -0.01255 5.27951 R21 5.12328 -0.00904 0.00000 -0.06487 -0.06490 5.05838 R22 2.04563 0.00152 0.00000 -0.00255 -0.00257 2.04306 R23 2.04428 0.00111 0.00000 -0.00393 -0.00394 2.04034 R24 5.03498 -0.00013 0.00000 -0.00150 -0.00170 5.03327 R25 4.96368 -0.01011 0.00000 -0.06673 -0.06674 4.89694 A1 2.10032 0.00306 0.00000 0.00616 0.00611 2.10643 A2 2.00756 0.00091 0.00000 0.01476 0.01410 2.02166 A3 2.02305 0.00242 0.00000 0.00822 0.00756 2.03061 A4 2.05895 0.00183 0.00000 0.00861 0.00825 2.06720 A5 2.06132 0.00222 0.00000 0.00817 0.00794 2.06926 A6 1.96499 0.00068 0.00000 0.00640 0.00615 1.97114 A7 2.01516 0.00113 0.00000 0.01161 0.01133 2.02650 A8 2.11873 0.00279 0.00000 0.00177 0.00160 2.12033 A9 1.95027 0.00035 0.00000 0.00779 0.00758 1.95786 A10 2.08190 0.00457 0.00000 0.01417 0.01314 2.09504 A11 2.07241 0.00159 0.00000 0.00906 0.00742 2.07984 A12 2.05591 -0.00039 0.00000 0.01138 0.00980 2.06570 A13 1.94265 0.00137 0.00000 0.01489 0.01429 1.95693 A14 2.01265 0.00301 0.00000 0.01357 0.01324 2.02589 A15 2.03765 0.00322 0.00000 0.01234 0.01203 2.04968 A16 2.03335 0.00084 0.00000 0.01015 0.00992 2.04327 A17 2.03311 0.00135 0.00000 0.01066 0.01042 2.04353 A18 1.96209 0.00053 0.00000 0.00736 0.00703 1.96912 D1 -3.02437 -0.00121 0.00000 0.00414 0.00386 -3.02052 D2 0.79880 -0.00857 0.00000 -0.03311 -0.03331 0.76549 D3 -0.47083 0.01065 0.00000 0.05769 0.05773 -0.41311 D4 -2.93085 0.00330 0.00000 0.02044 0.02056 -2.91028 D5 0.06590 0.00174 0.00000 0.00082 0.00094 0.06684 D6 -2.66612 -0.01356 0.00000 -0.09427 -0.09424 -2.76036 D7 -2.48269 -0.00975 0.00000 -0.05526 -0.05528 -2.53797 D8 1.06847 -0.02505 0.00000 -0.15034 -0.15046 0.91801 D9 3.02858 -0.00312 0.00000 -0.00677 -0.00679 3.02180 D10 -0.51874 0.01249 0.00000 0.08688 0.08707 -0.43167 D11 -0.80306 0.00342 0.00000 0.02844 0.02837 -0.77469 D12 1.93279 0.01903 0.00000 0.12208 0.12223 2.05503 D13 0.10244 0.00175 0.00000 0.00125 0.00142 0.10386 D14 2.48374 0.00537 0.00000 0.03953 0.03992 2.52366 D15 -2.22782 -0.00751 0.00000 -0.05192 -0.05233 -2.28015 D16 0.15348 -0.00389 0.00000 -0.01365 -0.01383 0.13965 Item Value Threshold Converged? Maximum Force 0.025054 0.000450 NO RMS Force 0.006642 0.000300 NO Maximum Displacement 0.139047 0.001800 NO RMS Displacement 0.031278 0.001200 NO Predicted change in Energy=-1.388096D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197564 -0.130766 0.158500 2 6 0 -0.061246 0.007596 1.515322 3 6 0 2.569981 0.141805 0.553303 4 6 0 1.498344 -0.025653 -0.332134 5 1 0 -0.466455 -0.786801 -0.382177 6 1 0 1.649367 0.217561 -1.368218 7 6 0 1.219886 -1.731148 2.366322 8 1 0 1.236443 -1.496123 3.423879 9 1 0 0.538944 -2.537732 2.139657 10 6 0 2.465925 -1.732042 1.713556 11 1 0 3.344220 -1.598276 2.329645 12 1 0 2.610458 -2.461810 0.931058 13 1 0 3.556318 0.100913 0.118089 14 1 0 -1.058222 -0.191856 1.870237 15 1 0 2.516839 0.837006 1.378182 16 1 0 0.425558 0.806005 2.054820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388198 0.000000 3 C 2.420439 2.804790 0.000000 4 C 1.394202 2.417958 1.400159 0.000000 5 H 1.078719 2.096608 3.310193 2.107673 0.000000 6 H 2.135399 3.359328 2.132021 1.074910 2.541204 7 C 2.912189 2.321364 2.935600 3.204359 3.360028 8 H 3.688654 2.754588 3.563893 4.042091 4.229547 9 H 3.136082 2.688627 3.717734 3.652498 3.230516 10 C 3.182412 3.074448 2.206426 2.834224 3.726182 11 H 4.094985 3.852161 2.604365 3.600759 4.746969 12 H 3.442770 3.684743 2.631187 2.960965 3.741342 13 H 3.366977 3.879141 1.078862 2.110444 4.149820 14 H 2.123859 1.076897 3.874210 3.378475 2.403647 15 H 2.793429 2.711688 1.080071 2.169491 3.825658 16 H 2.127334 1.079580 2.700790 2.745920 3.044942 6 7 8 9 10 6 H 0.000000 7 C 4.234231 0.000000 8 H 5.106017 1.083484 0.000000 9 H 4.596723 1.079646 1.794625 0.000000 10 C 3.736985 1.406669 2.119549 2.131655 0.000000 11 H 4.454659 2.128802 2.377079 2.964498 1.081139 12 H 3.659153 2.127802 3.005765 2.399509 1.079701 13 H 2.420574 3.724234 4.342878 4.489291 2.663494 14 H 4.241020 2.793796 3.062745 2.850730 3.849200 15 H 2.946003 3.042027 3.356752 3.985069 2.591347 16 H 3.682549 2.676777 2.798509 3.346734 3.274331 11 12 13 14 15 11 H 0.000000 12 H 1.800039 0.000000 13 H 2.797000 2.850109 0.000000 14 H 4.644413 4.415197 4.944666 0.000000 15 H 2.742342 3.330296 1.791698 3.752565 0.000000 16 H 3.791397 4.088428 3.748299 1.797610 2.198240 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.342216 0.620618 -0.380459 2 6 0 0.590797 1.406692 0.482415 3 6 0 0.340876 -1.386553 0.528996 4 6 0 1.252993 -0.770018 -0.336090 5 1 0 1.560546 1.055842 -1.343032 6 1 0 2.060057 -1.359610 -0.731642 7 6 0 -1.555085 0.758447 -0.120660 8 1 0 -2.144762 1.162131 0.693745 9 1 0 -1.639766 1.353198 -1.017732 10 6 0 -1.577402 -0.640519 -0.265962 11 1 0 -2.251591 -1.191095 0.375283 12 1 0 -1.544005 -1.030871 -1.272076 13 1 0 0.242217 -2.456413 0.430969 14 1 0 0.600256 2.474489 0.343030 15 1 0 0.222328 -1.058150 1.551078 16 1 0 0.528345 1.118478 1.520936 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4065642 3.4105508 2.2876449 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0314865934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.562510866 A.U. after 13 cycles Convg = 0.6776D-08 -V/T = 2.0031 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014519394 -0.029625179 0.013760005 2 6 0.001735860 -0.007597735 0.004362043 3 6 0.009208837 -0.013629614 -0.005493833 4 6 -0.009169342 0.043557832 0.013723538 5 1 -0.009032769 0.017783731 -0.010377969 6 1 0.005120430 -0.032659843 -0.007277564 7 6 0.001720075 0.000846354 0.003648628 8 1 -0.005068117 0.007879591 -0.006740161 9 1 -0.004479925 0.011183876 -0.005777712 10 6 -0.005201614 0.010486825 -0.002045210 11 1 -0.001992848 0.009425053 -0.005930347 12 1 -0.000214470 0.009686063 -0.002583062 13 1 -0.000471186 0.004427847 -0.000191876 14 1 0.002927095 -0.005195513 0.001161737 15 1 -0.003775974 -0.017177468 0.007807951 16 1 0.004174554 -0.009391819 0.001953832 ------------------------------------------------------------------- Cartesian Forces: Max 0.043557832 RMS 0.011827208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021565173 RMS 0.005670879 Search for a saddle point. Step number 10 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.05046 -0.00918 -0.00279 0.01122 0.01549 Eigenvalues --- 0.02135 0.02765 0.03344 0.03798 0.04072 Eigenvalues --- 0.04329 0.04558 0.05117 0.05690 0.06236 Eigenvalues --- 0.06680 0.07392 0.08698 0.12220 0.12247 Eigenvalues --- 0.13522 0.14010 0.16509 0.17431 0.18498 Eigenvalues --- 0.19355 0.21996 0.22664 0.23585 0.25268 Eigenvalues --- 0.28812 0.29516 0.33354 0.33934 0.35907 Eigenvalues --- 0.36464 0.37585 0.37654 0.37827 0.40327 Eigenvalues --- 0.43803 0.535931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12684 0.20531 0.00185 0.42023 0.22935 R6 R7 R8 R9 R10 1 0.13128 -0.01648 -0.02059 -0.12193 0.00100 R11 R12 R13 R14 R15 1 0.29401 0.08611 0.22167 -0.01052 -0.01176 R16 R17 R18 R19 R20 1 -0.00303 -0.02479 -0.02033 -0.13565 0.22386 R21 R22 R23 R24 R25 1 0.23069 -0.01605 -0.02239 0.19672 0.01375 A1 A2 A3 A4 A5 1 0.00614 0.02964 -0.04207 0.05067 0.07355 A6 A7 A8 A9 A10 1 0.01117 0.05381 0.06471 0.01041 -0.02785 A11 A12 A13 A14 A15 1 -0.01054 0.05402 0.03835 0.04836 0.03921 A16 A17 A18 D1 D2 1 0.05778 0.06127 0.02400 0.12754 -0.09665 D3 D4 D5 D6 D7 1 0.10268 -0.12151 0.06147 -0.00430 0.06554 D8 D9 D10 D11 D12 1 -0.00023 0.02622 0.08013 0.23903 0.29294 D13 D14 D15 D16 1 0.10650 0.30999 -0.06935 0.13413 RFO step: Lambda0=2.021200400D-05 Lambda=-3.33446525D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.03257241 RMS(Int)= 0.00096875 Iteration 2 RMS(Cart)= 0.00086308 RMS(Int)= 0.00032664 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00032664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62331 -0.00226 0.00000 -0.00735 -0.00727 2.61605 R2 2.63466 -0.00185 0.00000 0.01146 0.01160 2.64626 R3 2.03848 -0.00005 0.00000 -0.00187 -0.00187 2.03661 R4 4.38674 -0.00304 0.00000 -0.01541 -0.01552 4.37122 R5 5.20542 -0.00889 0.00000 -0.06175 -0.06161 5.14381 R6 5.08077 -0.00812 0.00000 -0.05465 -0.05449 5.02628 R7 2.03504 -0.00047 0.00000 -0.00071 -0.00059 2.03445 R8 2.04011 -0.00001 0.00000 -0.00249 -0.00247 2.03764 R9 2.64592 -0.00363 0.00000 -0.02068 -0.02061 2.62531 R10 5.54748 0.00316 0.00000 0.00559 0.00545 5.55294 R11 4.16954 -0.00384 0.00000 -0.01725 -0.01702 4.15252 R12 4.92154 -0.00927 0.00000 -0.05844 -0.05842 4.86312 R13 4.97222 -0.01022 0.00000 -0.06067 -0.06067 4.91155 R14 2.03875 -0.00044 0.00000 -0.00151 -0.00140 2.03736 R15 2.04104 -0.00023 0.00000 -0.00236 -0.00237 2.03867 R16 2.03129 0.00034 0.00000 -0.00096 -0.00096 2.03033 R17 2.04749 0.00008 0.00000 -0.00310 -0.00318 2.04431 R18 2.04024 -0.00011 0.00000 -0.00342 -0.00350 2.03673 R19 2.65822 -0.00456 0.00000 -0.01762 -0.01767 2.64055 R20 5.27951 -0.00150 0.00000 -0.01492 -0.01513 5.26438 R21 5.05838 -0.00802 0.00000 -0.06620 -0.06624 4.99214 R22 2.04306 0.00124 0.00000 -0.00183 -0.00184 2.04121 R23 2.04034 0.00109 0.00000 -0.00252 -0.00252 2.03782 R24 5.03327 -0.00014 0.00000 -0.00421 -0.00439 5.02888 R25 4.89694 -0.00869 0.00000 -0.07506 -0.07506 4.82188 A1 2.10643 0.00233 0.00000 0.00304 0.00304 2.10947 A2 2.02166 0.00051 0.00000 0.01277 0.01229 2.03395 A3 2.03061 0.00192 0.00000 0.00676 0.00626 2.03687 A4 2.06720 0.00136 0.00000 0.00605 0.00573 2.07293 A5 2.06926 0.00169 0.00000 0.00847 0.00825 2.07751 A6 1.97114 0.00068 0.00000 0.00712 0.00687 1.97801 A7 2.02650 0.00099 0.00000 0.01276 0.01249 2.03898 A8 2.12033 0.00178 0.00000 -0.00007 -0.00024 2.12009 A9 1.95786 0.00053 0.00000 0.00769 0.00748 1.96534 A10 2.09504 0.00323 0.00000 0.00859 0.00776 2.10280 A11 2.07984 0.00099 0.00000 0.00214 0.00080 2.08064 A12 2.06570 -0.00053 0.00000 0.01315 0.01190 2.07760 A13 1.95693 0.00120 0.00000 0.01199 0.01144 1.96837 A14 2.02589 0.00199 0.00000 0.01241 0.01209 2.03798 A15 2.04968 0.00230 0.00000 0.01204 0.01173 2.06141 A16 2.04327 0.00046 0.00000 0.00741 0.00726 2.05054 A17 2.04353 0.00056 0.00000 0.00692 0.00675 2.05028 A18 1.96912 0.00081 0.00000 0.00709 0.00689 1.97601 D1 -3.02052 -0.00091 0.00000 0.00391 0.00371 -3.01680 D2 0.76549 -0.00720 0.00000 -0.03384 -0.03398 0.73151 D3 -0.41311 0.00904 0.00000 0.05057 0.05061 -0.36249 D4 -2.91028 0.00274 0.00000 0.01282 0.01291 -2.89737 D5 0.06684 0.00114 0.00000 -0.00397 -0.00400 0.06285 D6 -2.76036 -0.01198 0.00000 -0.09190 -0.09174 -2.85211 D7 -2.53797 -0.00844 0.00000 -0.05259 -0.05272 -2.59069 D8 0.91801 -0.02157 0.00000 -0.14052 -0.14047 0.77755 D9 3.02180 -0.00236 0.00000 0.00111 0.00102 3.02281 D10 -0.43167 0.01091 0.00000 0.08640 0.08664 -0.34503 D11 -0.77469 0.00317 0.00000 0.03724 0.03713 -0.73756 D12 2.05503 0.01645 0.00000 0.12253 0.12275 2.17778 D13 0.10386 0.00114 0.00000 -0.00142 -0.00123 0.10263 D14 2.52366 0.00395 0.00000 0.03047 0.03078 2.55444 D15 -2.28015 -0.00633 0.00000 -0.05269 -0.05302 -2.33317 D16 0.13965 -0.00352 0.00000 -0.02080 -0.02101 0.11864 Item Value Threshold Converged? Maximum Force 0.021565 0.000450 NO RMS Force 0.005671 0.000300 NO Maximum Displacement 0.155522 0.001800 NO RMS Displacement 0.032558 0.001200 NO Predicted change in Energy=-1.178867D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199221 -0.132239 0.172619 2 6 0 -0.061583 0.001992 1.525541 3 6 0 2.575774 0.143040 0.547969 4 6 0 1.505258 -0.025776 -0.321236 5 1 0 -0.482755 -0.748190 -0.390422 6 1 0 1.656776 0.135262 -1.372641 7 6 0 1.220660 -1.734221 2.357461 8 1 0 1.215330 -1.489088 3.411111 9 1 0 0.530936 -2.524386 2.109351 10 6 0 2.460580 -1.716284 1.713433 11 1 0 3.337222 -1.556577 2.323963 12 1 0 2.619309 -2.428933 0.919827 13 1 0 3.563211 0.104960 0.116845 14 1 0 -1.056293 -0.200588 1.884080 15 1 0 2.516756 0.814208 1.390524 16 1 0 0.443525 0.775498 2.081619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384353 0.000000 3 C 2.421708 2.816237 0.000000 4 C 1.400342 2.422054 1.389252 0.000000 5 H 1.077730 2.100255 3.321064 2.116332 0.000000 6 H 2.140993 3.371940 2.129169 1.074404 2.514525 7 C 2.895379 2.313152 2.938487 3.189858 3.380050 8 H 3.655318 2.721985 3.565422 4.019422 4.228957 9 H 3.095696 2.659793 3.706000 3.619407 3.229753 10 C 3.161811 3.057626 2.197421 2.812532 3.745214 11 H 4.062520 3.823413 2.573452 3.563218 4.755376 12 H 3.419057 3.669259 2.599080 2.925151 3.763569 13 H 3.372803 3.890264 1.078123 2.108122 4.165936 14 H 2.123696 1.076586 3.885252 3.384600 2.408770 15 H 2.783886 2.706613 1.078818 2.158431 3.822293 16 H 2.127898 1.078271 2.701587 2.746457 3.048049 6 7 8 9 10 6 H 0.000000 7 C 4.195096 0.000000 8 H 5.071260 1.081803 0.000000 9 H 4.523882 1.077793 1.798560 0.000000 10 C 3.687571 1.397317 2.117634 2.129156 0.000000 11 H 4.398989 2.124269 2.385136 2.976231 1.080164 12 H 3.571691 2.122649 3.010143 2.405281 1.078367 13 H 2.419500 3.726995 4.348071 4.480874 2.661169 14 H 4.252031 2.785791 3.025282 2.823134 3.833386 15 H 2.972476 3.018165 3.328912 3.950494 2.551629 16 H 3.716691 2.641726 2.737076 3.301158 3.226925 11 12 13 14 15 11 H 0.000000 12 H 1.802222 0.000000 13 H 2.771849 2.820699 0.000000 14 H 4.619002 4.405151 4.955431 0.000000 15 H 2.676769 3.278725 1.794536 3.747010 0.000000 16 H 3.724351 4.043782 3.747319 1.800339 2.185726 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332469 0.628395 -0.369552 2 6 0 0.576651 1.413073 0.484529 3 6 0 0.345803 -1.393367 0.526907 4 6 0 1.247430 -0.768673 -0.325646 5 1 0 1.600546 1.067766 -1.316436 6 1 0 2.017333 -1.355757 -0.791400 7 6 0 -1.550908 0.750758 -0.136358 8 1 0 -2.127625 1.170188 0.677135 9 1 0 -1.605133 1.343102 -1.035150 10 6 0 -1.561498 -0.640742 -0.263293 11 1 0 -2.216524 -1.196155 0.391850 12 1 0 -1.510273 -1.049790 -1.259752 13 1 0 0.248547 -2.462989 0.433105 14 1 0 0.578861 2.480645 0.345522 15 1 0 0.197571 -1.050671 1.539051 16 1 0 0.477010 1.117002 1.516557 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3945318 3.4609063 2.3029271 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6791416347 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.574131841 A.U. after 13 cycles Convg = 0.6255D-08 -V/T = 2.0029 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016407357 -0.023892131 0.010016554 2 6 0.001793814 -0.006131148 0.001979363 3 6 0.008967047 -0.009577547 -0.002825043 4 6 -0.015608105 0.037105546 0.008898848 5 1 -0.006856425 0.015300696 -0.008189993 6 1 0.004098675 -0.028369353 -0.003980092 7 6 0.000021254 0.001059406 0.004558383 8 1 -0.004375416 0.006656620 -0.005756731 9 1 -0.003891202 0.009723469 -0.005017943 10 6 -0.001612071 0.006122354 -0.001292721 11 1 -0.001828022 0.008245269 -0.005354070 12 1 -0.000023413 0.008258359 -0.001971445 13 1 -0.000348540 0.003633428 -0.000009649 14 1 0.002700783 -0.004535164 0.000965986 15 1 -0.003074700 -0.015210576 0.006382285 16 1 0.003628965 -0.008389227 0.001596268 ------------------------------------------------------------------- Cartesian Forces: Max 0.037105546 RMS 0.010131895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018037501 RMS 0.004807338 Search for a saddle point. Step number 11 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.05032 -0.00980 -0.00312 0.01460 0.01557 Eigenvalues --- 0.01884 0.02780 0.03173 0.03748 0.04033 Eigenvalues --- 0.04328 0.04511 0.05077 0.05589 0.06206 Eigenvalues --- 0.06630 0.07305 0.08636 0.12185 0.12241 Eigenvalues --- 0.13539 0.13965 0.16516 0.17393 0.18497 Eigenvalues --- 0.19448 0.21955 0.22667 0.23527 0.25236 Eigenvalues --- 0.28732 0.29281 0.33317 0.33877 0.35865 Eigenvalues --- 0.36450 0.37550 0.37638 0.37816 0.40301 Eigenvalues --- 0.43804 0.534551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12628 0.20299 0.00203 0.42349 0.23715 R6 R7 R8 R9 R10 1 0.13746 -0.01638 -0.02024 -0.11912 0.00287 R11 R12 R13 R14 R15 1 0.29633 0.09319 0.22907 -0.00931 -0.01101 R16 R17 R18 R19 R20 1 -0.00287 -0.02362 -0.01908 -0.13449 0.22661 R21 R22 R23 R24 R25 1 0.24011 -0.01565 -0.02200 0.19549 0.02354 A1 A2 A3 A4 A5 1 0.00601 0.02865 -0.04231 0.04778 0.07036 A6 A7 A8 A9 A10 1 0.00653 0.04851 0.06312 0.00631 -0.02909 A11 A12 A13 A14 A15 1 -0.01265 0.05108 0.03259 0.04435 0.03529 A16 A17 A18 D1 D2 1 0.05472 0.05852 0.01997 0.12690 -0.09516 D3 D4 D5 D6 D7 1 0.09854 -0.12352 0.06272 0.00895 0.07225 D8 D9 D10 D11 D12 1 0.01847 0.02409 0.06961 0.23221 0.27773 D13 D14 D15 D16 1 0.10781 0.30841 -0.06334 0.13726 RFO step: Lambda0=1.590154906D-04 Lambda=-2.89130035D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.04510065 RMS(Int)= 0.00135038 Iteration 2 RMS(Cart)= 0.00146365 RMS(Int)= 0.00041197 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00041197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61605 -0.00312 0.00000 -0.01535 -0.01519 2.60086 R2 2.64626 -0.00770 0.00000 -0.03809 -0.03787 2.60839 R3 2.03661 -0.00013 0.00000 -0.00146 -0.00146 2.03516 R4 4.37122 -0.00130 0.00000 0.01032 0.01007 4.38129 R5 5.14381 -0.00728 0.00000 -0.05577 -0.05545 5.08835 R6 5.02628 -0.00608 0.00000 -0.02887 -0.02857 4.99771 R7 2.03445 -0.00020 0.00000 -0.00157 -0.00138 2.03307 R8 2.03764 0.00037 0.00000 -0.00281 -0.00284 2.03480 R9 2.62531 0.00034 0.00000 -0.00115 -0.00108 2.62422 R10 5.55294 0.00173 0.00000 0.01873 0.01826 5.57120 R11 4.15252 -0.00160 0.00000 0.02913 0.02909 4.18162 R12 4.86312 -0.00660 0.00000 -0.01334 -0.01326 4.84986 R13 4.91155 -0.00768 0.00000 -0.02960 -0.02952 4.88203 R14 2.03736 -0.00008 0.00000 -0.00099 -0.00109 2.03627 R15 2.03867 -0.00006 0.00000 -0.00469 -0.00465 2.03402 R16 2.03033 0.00022 0.00000 -0.00088 -0.00088 2.02945 R17 2.04431 -0.00009 0.00000 -0.00218 -0.00235 2.04196 R18 2.03673 -0.00042 0.00000 -0.00348 -0.00363 2.03310 R19 2.64055 -0.00135 0.00000 -0.00990 -0.00979 2.63075 R20 5.26438 -0.00188 0.00000 -0.00049 -0.00081 5.26357 R21 4.99214 -0.00790 0.00000 -0.05918 -0.05911 4.93302 R22 2.04121 0.00023 0.00000 -0.00455 -0.00459 2.03663 R23 2.03782 0.00022 0.00000 -0.00463 -0.00467 2.03315 R24 5.02888 -0.00061 0.00000 0.01019 0.01037 5.03925 R25 4.82188 -0.00823 0.00000 -0.04658 -0.04666 4.77522 A1 2.10947 0.00140 0.00000 0.00770 0.00766 2.11713 A2 2.03395 0.00068 0.00000 0.00966 0.00891 2.04287 A3 2.03687 0.00127 0.00000 0.00672 0.00607 2.04294 A4 2.07293 0.00088 0.00000 0.00882 0.00836 2.08129 A5 2.07751 0.00104 0.00000 0.00909 0.00885 2.08636 A6 1.97801 0.00057 0.00000 0.00541 0.00510 1.98310 A7 2.03898 0.00086 0.00000 0.01034 0.01025 2.04923 A8 2.12009 0.00103 0.00000 0.00116 0.00093 2.12102 A9 1.96534 0.00042 0.00000 0.00780 0.00757 1.97291 A10 2.10280 0.00233 0.00000 0.01286 0.01185 2.11466 A11 2.08064 0.00048 0.00000 0.00714 0.00567 2.08631 A12 2.07760 -0.00056 0.00000 -0.00127 -0.00281 2.07479 A13 1.96837 0.00086 0.00000 0.01409 0.01351 1.98188 A14 2.03798 0.00188 0.00000 0.00970 0.00947 2.04745 A15 2.06141 0.00229 0.00000 0.01041 0.01017 2.07158 A16 2.05054 0.00126 0.00000 0.01570 0.01527 2.06580 A17 2.05028 0.00121 0.00000 0.01054 0.01012 2.06040 A18 1.97601 0.00036 0.00000 0.00802 0.00743 1.98344 D1 -3.01680 -0.00067 0.00000 0.00473 0.00448 -3.01232 D2 0.73151 -0.00524 0.00000 -0.03825 -0.03847 0.69304 D3 -0.36249 0.00707 0.00000 0.05976 0.05971 -0.30279 D4 -2.89737 0.00249 0.00000 0.01678 0.01676 -2.88061 D5 0.06285 0.00083 0.00000 -0.00468 -0.00463 0.05822 D6 -2.85211 -0.01045 0.00000 -0.09893 -0.09915 -2.95126 D7 -2.59069 -0.00676 0.00000 -0.06058 -0.06061 -2.65130 D8 0.77755 -0.01804 0.00000 -0.15483 -0.15513 0.62241 D9 3.02281 -0.00190 0.00000 -0.01397 -0.01405 3.00877 D10 -0.34503 0.00949 0.00000 0.08119 0.08094 -0.26409 D11 -0.73756 0.00229 0.00000 0.02261 0.02269 -0.71487 D12 2.17778 0.01368 0.00000 0.11777 0.11767 2.29545 D13 0.10263 0.00026 0.00000 -0.03415 -0.03398 0.06865 D14 2.55444 0.00450 0.00000 0.01855 0.01912 2.57357 D15 -2.33317 -0.00718 0.00000 -0.08793 -0.08850 -2.42167 D16 0.11864 -0.00294 0.00000 -0.03523 -0.03539 0.08325 Item Value Threshold Converged? Maximum Force 0.018038 0.000450 NO RMS Force 0.004807 0.000300 NO Maximum Displacement 0.139154 0.001800 NO RMS Displacement 0.044830 0.001200 NO Predicted change in Energy=-9.822784D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200120 -0.118178 0.182010 2 6 0 -0.056812 0.001850 1.528790 3 6 0 2.572218 0.141377 0.532876 4 6 0 1.483870 -0.017024 -0.314967 5 1 0 -0.509223 -0.677998 -0.403888 6 1 0 1.636520 0.061625 -1.375088 7 6 0 1.221821 -1.751191 2.345665 8 1 0 1.170222 -1.501302 3.395667 9 1 0 0.531504 -2.522725 2.052920 10 6 0 2.474749 -1.710473 1.740231 11 1 0 3.333820 -1.497467 2.355163 12 1 0 2.675329 -2.406905 0.945057 13 1 0 3.554886 0.087931 0.093995 14 1 0 -1.047907 -0.200881 1.894980 15 1 0 2.528294 0.791453 1.389623 16 1 0 0.474515 0.738587 2.107009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376314 0.000000 3 C 2.411913 2.814802 0.000000 4 C 1.380301 2.402811 1.388679 0.000000 5 H 1.076959 2.098121 3.323278 2.101716 0.000000 6 H 2.126059 3.362062 2.126551 1.073938 2.468701 7 C 2.896896 2.318478 2.948150 3.186687 3.421739 8 H 3.630664 2.692640 3.586022 4.008773 4.234972 9 H 3.064631 2.644675 3.684085 3.576651 3.243769 10 C 3.183927 3.063586 2.212816 2.841382 3.816718 11 H 4.055257 3.798319 2.566433 3.569821 4.801340 12 H 3.456468 3.688827 2.583460 2.952756 3.866541 13 H 3.362243 3.887211 1.077548 2.113616 4.165515 14 H 2.121009 1.075855 3.883010 3.365645 2.408862 15 H 2.775996 2.706587 1.076356 2.156405 3.821318 16 H 2.124844 1.076767 2.689779 2.730516 3.046154 6 7 8 9 10 6 H 0.000000 7 C 4.159601 0.000000 8 H 5.041853 1.080561 0.000000 9 H 4.432964 1.075872 1.803950 0.000000 10 C 3.680784 1.392134 2.118021 2.129255 0.000000 11 H 4.384788 2.127206 2.400795 2.999246 1.077737 12 H 3.543422 2.122346 3.015121 2.415939 1.075896 13 H 2.416407 3.727677 4.371878 4.449016 2.666654 14 H 4.238916 2.785362 2.977122 2.812551 3.835612 15 H 2.995252 3.014287 3.335460 3.925673 2.526940 16 H 3.732765 2.610444 2.676145 3.262258 3.183294 11 12 13 14 15 11 H 0.000000 12 H 1.802523 0.000000 13 H 2.770422 2.778872 0.000000 14 H 4.592649 4.430731 4.951026 0.000000 15 H 2.611569 3.232453 1.796520 3.745574 0.000000 16 H 3.638288 4.010965 3.736879 1.801479 2.176108 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347842 -0.602887 -0.351205 2 6 0 -0.599490 -1.397221 0.487390 3 6 0 -0.328381 1.404366 0.514218 4 6 0 -1.242968 0.773035 -0.318478 5 1 0 -1.687626 -1.046447 -1.271880 6 1 0 -1.957485 1.371309 -0.852217 7 6 0 1.537688 -0.775631 -0.161789 8 1 0 2.084351 -1.245472 0.643209 9 1 0 1.535834 -1.348890 -1.072212 10 6 0 1.592976 0.612834 -0.246320 11 1 0 2.223880 1.143302 0.448000 12 1 0 1.552905 1.062276 -1.223022 13 1 0 -0.208167 2.469302 0.402104 14 1 0 -0.616248 -2.464643 0.354000 15 1 0 -0.155837 1.064629 1.520871 16 1 0 -0.443497 -1.092346 1.508245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4285880 3.4478248 2.2962240 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0627920664 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.583255318 A.U. after 14 cycles Convg = 0.6464D-08 -V/T = 2.0025 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001727897 -0.022153082 0.010882339 2 6 -0.000316197 -0.004002817 0.005575150 3 6 0.005382998 -0.006715216 -0.006006986 4 6 0.008354441 0.031903583 0.002163308 5 1 -0.005472451 0.012822723 -0.005896247 6 1 0.002940855 -0.023717018 -0.001783310 7 6 0.002947420 0.000765392 0.004380327 8 1 -0.003952256 0.005560325 -0.005226810 9 1 -0.003148887 0.008080253 -0.004141485 10 6 -0.005010071 0.004260174 -0.001297296 11 1 -0.001534640 0.007181976 -0.003888281 12 1 -0.000210005 0.006318623 -0.002278953 13 1 -0.000489705 0.003539049 -0.000198999 14 1 0.002020680 -0.003730148 0.000639249 15 1 -0.002873980 -0.012771753 0.005819972 16 1 0.003089695 -0.007342063 0.001258023 ------------------------------------------------------------------- Cartesian Forces: Max 0.031903583 RMS 0.008317434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014482109 RMS 0.004292459 Search for a saddle point. Step number 12 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.05437 -0.00659 -0.00185 0.00305 0.01547 Eigenvalues --- 0.01865 0.02740 0.03227 0.03732 0.04029 Eigenvalues --- 0.04342 0.04579 0.05128 0.05532 0.06175 Eigenvalues --- 0.06629 0.07196 0.08544 0.12168 0.12321 Eigenvalues --- 0.13644 0.13914 0.16543 0.17515 0.18510 Eigenvalues --- 0.20508 0.22041 0.22740 0.23469 0.25199 Eigenvalues --- 0.28777 0.29046 0.33266 0.33827 0.35873 Eigenvalues --- 0.36439 0.37499 0.37631 0.37815 0.40302 Eigenvalues --- 0.43830 0.534151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12491 0.22974 0.00054 0.39989 0.17285 R6 R7 R8 R9 R10 1 0.09161 -0.01639 -0.02240 -0.13438 0.02181 R11 R12 R13 R14 R15 1 0.29490 0.06392 0.19007 -0.00924 -0.01223 R16 R17 R18 R19 R20 1 -0.00341 -0.02456 -0.01887 -0.14565 0.20756 R21 R22 R23 R24 R25 1 0.17872 -0.01663 -0.02353 0.19136 -0.02045 A1 A2 A3 A4 A5 1 0.00608 0.03720 -0.03829 0.04635 0.07289 A6 A7 A8 A9 A10 1 0.00750 0.05379 0.05698 0.01025 -0.02768 A11 A12 A13 A14 A15 1 -0.01811 0.05783 0.03577 0.04868 0.03601 A16 A17 A18 D1 D2 1 0.05395 0.06031 0.02116 0.12928 -0.11958 D3 D4 D5 D6 D7 1 0.13290 -0.11597 0.04889 -0.06208 0.02750 D8 D9 D10 D11 D12 1 -0.08347 0.02453 0.12921 0.25647 0.36115 D13 D14 D15 D16 1 0.08221 0.31015 -0.12064 0.10731 RFO step: Lambda0=1.514781458D-03 Lambda=-2.78453112D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.316 Iteration 1 RMS(Cart)= 0.03307211 RMS(Int)= 0.00051858 Iteration 2 RMS(Cart)= 0.00050109 RMS(Int)= 0.00014374 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00014374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60086 0.00097 0.00000 0.01334 0.01338 2.61423 R2 2.60839 0.01136 0.00000 0.04063 0.04069 2.64909 R3 2.03516 0.00015 0.00000 -0.00182 -0.00182 2.03334 R4 4.38129 -0.00171 0.00000 -0.07720 -0.07734 4.30395 R5 5.08835 -0.00672 0.00000 -0.09582 -0.09573 4.99262 R6 4.99771 -0.00639 0.00000 -0.08460 -0.08451 4.91320 R7 2.03307 -0.00090 0.00000 0.00132 0.00135 2.03442 R8 2.03480 -0.00022 0.00000 -0.00081 -0.00081 2.03399 R9 2.62422 -0.00497 0.00000 -0.01531 -0.01528 2.60894 R10 5.57120 0.00325 0.00000 0.00564 0.00554 5.57673 R11 4.18162 -0.00192 0.00000 -0.05189 -0.05173 4.12989 R12 4.84986 -0.00685 0.00000 -0.07720 -0.07722 4.77264 R13 4.88203 -0.00658 0.00000 -0.07827 -0.07829 4.80374 R14 2.03627 -0.00087 0.00000 -0.00204 -0.00201 2.03426 R15 2.03402 -0.00021 0.00000 -0.00018 -0.00018 2.03384 R16 2.02945 0.00044 0.00000 -0.00014 -0.00014 2.02931 R17 2.04196 -0.00009 0.00000 -0.00283 -0.00287 2.03909 R18 2.03310 0.00047 0.00000 -0.00067 -0.00072 2.03238 R19 2.63075 -0.00396 0.00000 -0.00220 -0.00219 2.62857 R20 5.26357 -0.00007 0.00000 -0.05482 -0.05487 5.20870 R21 4.93302 -0.00564 0.00000 -0.10111 -0.10112 4.83190 R22 2.03663 0.00151 0.00000 0.00131 0.00132 2.03795 R23 2.03315 0.00103 0.00000 0.00064 0.00065 2.03380 R24 5.03925 0.00057 0.00000 -0.02459 -0.02465 5.01459 R25 4.77522 -0.00567 0.00000 -0.07597 -0.07597 4.69925 A1 2.11713 0.00125 0.00000 -0.00257 -0.00259 2.11454 A2 2.04287 0.00012 0.00000 0.00715 0.00695 2.04982 A3 2.04294 0.00105 0.00000 0.00700 0.00681 2.04975 A4 2.08129 0.00120 0.00000 -0.00372 -0.00375 2.07754 A5 2.08636 0.00126 0.00000 0.00079 0.00079 2.08715 A6 1.98310 0.00041 0.00000 0.00678 0.00677 1.98988 A7 2.04923 0.00110 0.00000 0.00933 0.00927 2.05850 A8 2.12102 0.00092 0.00000 -0.00817 -0.00820 2.11283 A9 1.97291 0.00050 0.00000 0.00720 0.00717 1.98008 A10 2.11466 0.00111 0.00000 0.00053 0.00015 2.11480 A11 2.08631 0.00016 0.00000 -0.00592 -0.00649 2.07982 A12 2.07479 -0.00025 0.00000 0.01204 0.01149 2.08629 A13 1.98188 0.00064 0.00000 0.00466 0.00447 1.98635 A14 2.04745 0.00177 0.00000 0.00943 0.00934 2.05679 A15 2.07158 0.00057 0.00000 0.00383 0.00373 2.07532 A16 2.06580 -0.00065 0.00000 -0.00546 -0.00547 2.06034 A17 2.06040 0.00098 0.00000 0.00271 0.00269 2.06310 A18 1.98344 0.00093 0.00000 0.00619 0.00619 1.98963 D1 -3.01232 0.00034 0.00000 -0.00840 -0.00845 -3.02077 D2 0.69304 -0.00535 0.00000 -0.01800 -0.01803 0.67502 D3 -0.30279 0.00677 0.00000 0.02293 0.02293 -0.27986 D4 -2.88061 0.00107 0.00000 0.01332 0.01335 -2.86726 D5 0.05822 0.00077 0.00000 -0.01178 -0.01190 0.04632 D6 -2.95126 -0.00827 0.00000 -0.07149 -0.07131 -3.02257 D7 -2.65130 -0.00544 0.00000 -0.04315 -0.04331 -2.69461 D8 0.62241 -0.01448 0.00000 -0.10285 -0.10272 0.51969 D9 3.00877 -0.00159 0.00000 0.00220 0.00209 3.01085 D10 -0.26409 0.00743 0.00000 0.06020 0.06038 -0.20371 D11 -0.71487 0.00333 0.00000 0.02057 0.02042 -0.69445 D12 2.29545 0.01234 0.00000 0.07856 0.07871 2.37417 D13 0.06865 0.00045 0.00000 0.00016 0.00028 0.06893 D14 2.57357 0.00285 0.00000 0.00797 0.00807 2.58163 D15 -2.42167 -0.00448 0.00000 -0.02979 -0.02989 -2.45156 D16 0.08325 -0.00208 0.00000 -0.02198 -0.02210 0.06114 Item Value Threshold Converged? Maximum Force 0.014482 0.000450 NO RMS Force 0.004292 0.000300 NO Maximum Displacement 0.125872 0.001800 NO RMS Displacement 0.033107 0.001200 NO Predicted change in Energy=-8.222447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200919 -0.128204 0.195147 2 6 0 -0.050029 -0.016285 1.550976 3 6 0 2.586727 0.139749 0.527821 4 6 0 1.503508 -0.023972 -0.312340 5 1 0 -0.522930 -0.655489 -0.401326 6 1 0 1.650830 -0.004983 -1.375880 7 6 0 1.210167 -1.743811 2.335073 8 1 0 1.146058 -1.496635 3.383464 9 1 0 0.519513 -2.508184 2.026185 10 6 0 2.460285 -1.682092 1.728266 11 1 0 3.313626 -1.454167 2.347041 12 1 0 2.671445 -2.369263 0.927329 13 1 0 3.571730 0.090782 0.096320 14 1 0 -1.043384 -0.212925 1.916467 15 1 0 2.528411 0.780655 1.390477 16 1 0 0.497052 0.703505 2.135022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383392 0.000000 3 C 2.423747 2.832610 0.000000 4 C 1.401836 2.426002 1.380593 0.000000 5 H 1.075996 2.108009 3.341510 2.124426 0.000000 6 H 2.141390 3.385194 2.126247 1.073863 2.469443 7 C 2.864969 2.277553 2.951080 3.170598 3.417008 8 H 3.596006 2.641982 3.592768 3.994430 4.221099 9 H 3.019687 2.599955 3.678318 3.550811 3.226760 10 C 3.141617 3.017950 2.185443 2.798010 3.806396 11 H 4.009710 3.743715 2.525572 3.520553 4.786499 12 H 3.414957 3.651282 2.542032 2.898491 3.860877 13 H 3.379362 3.904437 1.076486 2.111330 4.191756 14 H 2.125655 1.076570 3.902618 3.389681 2.416381 15 H 2.769848 2.703558 1.076261 2.144163 3.818868 16 H 2.131326 1.076339 2.695860 2.744404 3.052915 6 7 8 9 10 6 H 0.000000 7 C 4.121756 0.000000 8 H 5.013100 1.079041 0.000000 9 H 4.372636 1.075491 1.804992 0.000000 10 C 3.619894 1.390978 2.121619 2.130207 0.000000 11 H 4.327258 2.123341 2.402983 3.003493 1.078436 12 H 3.454887 2.123268 3.020080 2.420247 1.076240 13 H 2.422066 3.735603 4.382818 4.449161 2.653609 14 H 4.259293 2.756326 2.931492 2.779011 3.803889 15 H 3.006677 3.000493 3.327003 3.905927 2.486739 16 H 3.762923 2.556933 2.611595 3.213611 3.116217 11 12 13 14 15 11 H 0.000000 12 H 1.807036 0.000000 13 H 2.742122 2.748256 0.000000 14 H 4.550782 4.407737 4.970357 0.000000 15 H 2.554606 3.186997 1.799801 3.744541 0.000000 16 H 3.554376 3.953278 3.739703 1.805700 2.164883 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.312097 0.661357 -0.340809 2 6 0 0.513581 1.423802 0.492753 3 6 0 0.377081 -1.405447 0.512781 4 6 0 1.262626 -0.739281 -0.310669 5 1 0 1.674260 1.125484 -1.241471 6 1 0 1.971908 -1.300559 -0.889521 7 6 0 -1.547496 0.722876 -0.176510 8 1 0 -2.114188 1.181100 0.619242 9 1 0 -1.544725 1.290390 -1.090075 10 6 0 -1.533723 -0.666205 -0.247818 11 1 0 -2.140688 -1.216036 0.453824 12 1 0 -1.462774 -1.125044 -1.218759 13 1 0 0.295611 -2.473599 0.406785 14 1 0 0.495199 2.492571 0.364700 15 1 0 0.179092 -1.057852 1.511939 16 1 0 0.341314 1.100933 1.504970 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3841960 3.5407138 2.3231335 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6286811261 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.590223258 A.U. after 14 cycles Convg = 0.5252D-08 -V/T = 2.0027 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015622876 -0.014600091 0.005949278 2 6 0.003817569 -0.006304803 -0.000612392 3 6 0.005534623 -0.006795741 0.002045230 4 6 -0.018565861 0.024708720 0.003258789 5 1 -0.003850940 0.010956589 -0.004987743 6 1 0.002322087 -0.019756474 -0.000215896 7 6 -0.002475578 0.003739561 0.002122403 8 1 -0.002824866 0.004384506 -0.004044261 9 1 -0.002009276 0.006555959 -0.002905204 10 6 0.001333611 0.003756279 -0.001579021 11 1 -0.001512715 0.004742002 -0.003905422 12 1 -0.000020260 0.005417385 -0.000582817 13 1 -0.000024604 0.002576187 0.000042115 14 1 0.002563103 -0.003198441 0.000705670 15 1 -0.001734650 -0.010264585 0.004084089 16 1 0.001824878 -0.005917052 0.000625182 ------------------------------------------------------------------- Cartesian Forces: Max 0.024708720 RMS 0.007287435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012413716 RMS 0.003602536 Search for a saddle point. Step number 13 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.06168 -0.00602 -0.00256 0.01020 0.01587 Eigenvalues --- 0.01663 0.02770 0.03166 0.03719 0.04010 Eigenvalues --- 0.04359 0.04548 0.05083 0.05402 0.06173 Eigenvalues --- 0.06760 0.07133 0.08514 0.12133 0.12335 Eigenvalues --- 0.13684 0.13966 0.16542 0.17580 0.18507 Eigenvalues --- 0.21472 0.22422 0.22976 0.23471 0.25202 Eigenvalues --- 0.28907 0.29237 0.33252 0.33856 0.35827 Eigenvalues --- 0.36440 0.37508 0.37632 0.37819 0.40304 Eigenvalues --- 0.43836 0.536101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11250 0.25056 0.00118 0.42837 0.24781 R6 R7 R8 R9 R10 1 0.15167 -0.01527 -0.01900 -0.13434 0.02985 R11 R12 R13 R14 R15 1 0.29610 0.10595 0.22523 -0.00791 -0.00801 R16 R17 R18 R19 R20 1 -0.00288 -0.02121 -0.01575 -0.14271 0.24181 R21 R22 R23 R24 R25 1 0.26329 -0.01213 -0.01830 0.19168 0.04678 A1 A2 A3 A4 A5 1 0.00378 0.02628 -0.03884 0.04113 0.06609 A6 A7 A8 A9 A10 1 0.00416 0.04041 0.05849 0.00185 -0.03312 A11 A12 A13 A14 A15 1 -0.01690 0.05150 0.02185 0.03805 0.02934 A16 A17 A18 D1 D2 1 0.04364 0.04932 0.01531 0.12462 -0.09647 D3 D4 D5 D6 D7 1 0.09165 -0.12944 0.05466 0.02896 0.07330 D8 D9 D10 D11 D12 1 0.04760 0.02378 0.04674 0.22120 0.24417 D13 D14 D15 D16 1 0.09099 0.27435 -0.06685 0.11650 RFO step: Lambda0=7.151192957D-04 Lambda=-2.06408230D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.356 Iteration 1 RMS(Cart)= 0.03120360 RMS(Int)= 0.00102110 Iteration 2 RMS(Cart)= 0.00101118 RMS(Int)= 0.00043128 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00043128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61423 -0.00457 0.00000 -0.02401 -0.02391 2.59032 R2 2.64909 -0.01241 0.00000 -0.03064 -0.03047 2.61861 R3 2.03334 -0.00001 0.00000 -0.00039 -0.00039 2.03295 R4 4.30395 -0.00109 0.00000 0.00912 0.00903 4.31298 R5 4.99262 -0.00470 0.00000 -0.05128 -0.05112 4.94151 R6 4.91320 -0.00339 0.00000 -0.04364 -0.04350 4.86970 R7 2.03442 0.00020 0.00000 -0.00250 -0.00234 2.03208 R8 2.03399 0.00020 0.00000 -0.00451 -0.00453 2.02946 R9 2.60894 0.00329 0.00000 -0.00165 -0.00157 2.60737 R10 5.57673 -0.00111 0.00000 -0.00950 -0.00957 5.56716 R11 4.12989 -0.00071 0.00000 0.03446 0.03447 4.16436 R12 4.77264 -0.00340 0.00000 -0.02154 -0.02143 4.75121 R13 4.80374 -0.00415 0.00000 -0.00205 -0.00191 4.80183 R14 2.03426 0.00055 0.00000 -0.00072 -0.00061 2.03365 R15 2.03384 0.00010 0.00000 -0.00479 -0.00476 2.02908 R16 2.02931 0.00018 0.00000 -0.00079 -0.00079 2.02851 R17 2.03909 -0.00032 0.00000 -0.00372 -0.00380 2.03529 R18 2.03238 -0.00088 0.00000 -0.00302 -0.00308 2.02930 R19 2.62857 0.00067 0.00000 -0.01140 -0.01152 2.61705 R20 5.20870 -0.00290 0.00000 -0.01670 -0.01696 5.19174 R21 4.83190 -0.00634 0.00000 -0.06371 -0.06368 4.76823 R22 2.03795 -0.00071 0.00000 -0.00549 -0.00554 2.03241 R23 2.03380 -0.00087 0.00000 -0.00692 -0.00699 2.02681 R24 5.01459 -0.00119 0.00000 0.01692 0.01672 5.03132 R25 4.69925 -0.00594 0.00000 -0.04852 -0.04859 4.65066 A1 2.11454 0.00031 0.00000 0.00532 0.00532 2.11987 A2 2.04982 0.00090 0.00000 0.01270 0.01216 2.06198 A3 2.04975 0.00044 0.00000 -0.00059 -0.00115 2.04860 A4 2.07754 0.00017 0.00000 0.00991 0.00948 2.08702 A5 2.08715 0.00025 0.00000 0.00996 0.00971 2.09686 A6 1.98988 0.00021 0.00000 0.00072 0.00041 1.99029 A7 2.05850 0.00030 0.00000 0.01152 0.01112 2.06962 A8 2.11283 0.00053 0.00000 0.00423 0.00392 2.11674 A9 1.98008 0.00010 0.00000 0.00615 0.00583 1.98591 A10 2.11480 0.00093 0.00000 0.00579 0.00468 2.11948 A11 2.07982 -0.00008 0.00000 0.00074 -0.00091 2.07891 A12 2.08629 -0.00037 0.00000 -0.00020 -0.00184 2.08445 A13 1.98635 0.00045 0.00000 0.01273 0.01222 1.99857 A14 2.05679 0.00120 0.00000 0.01069 0.01037 2.06716 A15 2.07532 0.00135 0.00000 0.00586 0.00552 2.08084 A16 2.06034 0.00122 0.00000 0.01615 0.01549 2.07583 A17 2.06310 0.00109 0.00000 0.01669 0.01605 2.07915 A18 1.98963 -0.00021 0.00000 0.00455 0.00370 1.99333 D1 -3.02077 -0.00094 0.00000 0.01325 0.01298 -3.00779 D2 0.67502 -0.00225 0.00000 -0.02761 -0.02786 0.64715 D3 -0.27986 0.00371 0.00000 0.06139 0.06144 -0.21841 D4 -2.86726 0.00241 0.00000 0.02053 0.02060 -2.84665 D5 0.04632 0.00017 0.00000 0.00660 0.00651 0.05283 D6 -3.02257 -0.00741 0.00000 -0.09442 -0.09444 -3.11701 D7 -2.69461 -0.00458 0.00000 -0.04446 -0.04452 -2.73913 D8 0.51969 -0.01217 0.00000 -0.14548 -0.14547 0.37422 D9 3.01085 -0.00071 0.00000 -0.00866 -0.00854 3.00232 D10 -0.20371 0.00691 0.00000 0.09277 0.09277 -0.11094 D11 -0.69445 0.00112 0.00000 0.03617 0.03624 -0.65821 D12 2.37417 0.00874 0.00000 0.13760 0.13754 2.51171 D13 0.06893 -0.00002 0.00000 0.00484 0.00479 0.07372 D14 2.58163 0.00336 0.00000 0.06791 0.06841 2.65005 D15 -2.45156 -0.00523 0.00000 -0.04890 -0.04939 -2.50095 D16 0.06114 -0.00184 0.00000 0.01417 0.01424 0.07538 Item Value Threshold Converged? Maximum Force 0.012414 0.000450 NO RMS Force 0.003603 0.000300 NO Maximum Displacement 0.111736 0.001800 NO RMS Displacement 0.031146 0.001200 NO Predicted change in Energy=-6.747586D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204492 -0.119292 0.195953 2 6 0 -0.050099 -0.023918 1.539460 3 6 0 2.578760 0.145665 0.529136 4 6 0 1.491090 -0.006223 -0.306117 5 1 0 -0.528878 -0.600976 -0.426524 6 1 0 1.644713 -0.064112 -1.366932 7 6 0 1.222240 -1.741513 2.339501 8 1 0 1.144370 -1.453623 3.374415 9 1 0 0.516151 -2.489388 2.030794 10 6 0 2.466972 -1.695993 1.734136 11 1 0 3.326130 -1.442437 2.329340 12 1 0 2.676678 -2.363066 0.920881 13 1 0 3.565776 0.098519 0.102868 14 1 0 -1.036817 -0.238354 1.909246 15 1 0 2.519355 0.744161 1.418629 16 1 0 0.502994 0.669229 2.145257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370739 0.000000 3 C 2.412128 2.821421 0.000000 4 C 1.385710 2.404524 1.379763 0.000000 5 H 1.075792 2.104119 3.335891 2.109146 0.000000 6 H 2.126004 3.364687 2.124035 1.073443 2.428392 7 C 2.874406 2.282333 2.946015 3.175343 3.466717 8 H 3.573014 2.614933 3.565222 3.970075 4.239564 9 H 3.013492 2.576935 3.667811 3.546515 3.270566 10 C 3.157659 3.028100 2.203685 2.823173 3.852614 11 H 4.005830 3.746336 2.514232 3.517914 4.812892 12 H 3.416394 3.645486 2.541020 2.909614 3.898211 13 H 3.369620 3.892730 1.076164 2.117207 4.187570 14 H 2.119055 1.075330 3.889032 3.369277 2.417709 15 H 2.756642 2.684519 1.073743 2.143631 3.808636 16 H 2.123831 1.073944 2.682307 2.727968 3.048318 6 7 8 9 10 6 H 0.000000 7 C 4.090208 0.000000 8 H 4.966030 1.077029 0.000000 9 H 4.324369 1.073861 1.809084 0.000000 10 C 3.599413 1.384882 2.120975 2.126778 0.000000 11 H 4.288283 2.125065 2.419169 3.013505 1.075504 12 H 3.403561 2.124665 3.032306 2.432229 1.072542 13 H 2.424303 3.725642 4.356073 4.440088 2.662458 14 H 4.237252 2.747352 2.895026 2.737451 3.798936 15 H 3.029464 2.951116 3.247451 3.852715 2.461024 16 H 3.765207 2.523236 2.535486 3.160718 3.101694 11 12 13 14 15 11 H 0.000000 12 H 1.803636 0.000000 13 H 2.718300 2.742088 0.000000 14 H 4.545503 4.391048 4.955839 0.000000 15 H 2.502297 3.150771 1.800854 3.721881 0.000000 16 H 3.530313 3.926679 3.725278 1.802894 2.144601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332635 0.623491 -0.331547 2 6 0 0.552799 1.405567 0.480324 3 6 0 0.344980 -1.407980 0.514637 4 6 0 1.254418 -0.759539 -0.295420 5 1 0 1.757657 1.072093 -1.212138 6 1 0 1.898989 -1.335887 -0.931526 7 6 0 -1.534466 0.753761 -0.173525 8 1 0 -2.051059 1.228916 0.643389 9 1 0 -1.499565 1.334134 -1.076369 10 6 0 -1.565459 -0.628142 -0.258863 11 1 0 -2.158036 -1.180050 0.448921 12 1 0 -1.483529 -1.093702 -1.221613 13 1 0 0.232598 -2.473378 0.412536 14 1 0 0.546138 2.472041 0.342753 15 1 0 0.110480 -1.039853 1.495664 16 1 0 0.336881 1.092737 1.484750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4333679 3.5236332 2.3214182 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1530664076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.596041205 A.U. after 13 cycles Convg = 0.5820D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193817 -0.013019154 0.003537739 2 6 -0.000967217 -0.002727354 0.005453880 3 6 0.002959907 -0.003325865 -0.003539691 4 6 0.004287904 0.018263639 -0.000396789 5 1 -0.003172905 0.008111413 -0.002614310 6 1 0.002076639 -0.014065858 0.000597797 7 6 0.001498834 0.000205497 0.000846863 8 1 -0.002208923 0.002943974 -0.002748450 9 1 -0.002051186 0.005339068 -0.002353975 10 6 -0.002875657 0.003134302 0.000864539 11 1 -0.000674000 0.004772468 -0.002233300 12 1 -0.000433372 0.002659330 -0.001561538 13 1 -0.000340431 0.002271501 -0.000185827 14 1 0.001387284 -0.002376907 0.000398575 15 1 -0.001583214 -0.007660312 0.003101661 16 1 0.002290156 -0.004525742 0.000832826 ------------------------------------------------------------------- Cartesian Forces: Max 0.018263639 RMS 0.004828799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008601537 RMS 0.002584663 Search for a saddle point. Step number 14 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.06267 -0.00572 -0.00181 0.01368 0.01552 Eigenvalues --- 0.01881 0.02710 0.03201 0.03689 0.03983 Eigenvalues --- 0.04340 0.04512 0.04976 0.05198 0.06109 Eigenvalues --- 0.06727 0.07020 0.08419 0.12089 0.12340 Eigenvalues --- 0.13649 0.13964 0.16476 0.17546 0.18517 Eigenvalues --- 0.21574 0.22619 0.23097 0.23597 0.25154 Eigenvalues --- 0.28721 0.29526 0.33195 0.33836 0.35832 Eigenvalues --- 0.36411 0.37485 0.37633 0.37827 0.40319 Eigenvalues --- 0.43834 0.536421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11380 0.24920 0.00053 0.41058 0.20307 R6 R7 R8 R9 R10 1 0.11485 -0.01566 -0.02105 -0.13881 0.02898 R11 R12 R13 R14 R15 1 0.30267 0.08669 0.21318 -0.00841 -0.00952 R16 R17 R18 R19 R20 1 -0.00318 -0.02232 -0.01642 -0.14809 0.22024 R21 R22 R23 R24 R25 1 0.21374 -0.01381 -0.02016 0.19572 0.01549 A1 A2 A3 A4 A5 1 0.00492 0.03123 -0.03648 0.04087 0.06709 A6 A7 A8 A9 A10 1 0.00191 0.04414 0.05438 0.00241 -0.03194 A11 A12 A13 A14 A15 1 -0.01952 0.04961 0.02328 0.04038 0.02974 A16 A17 A18 D1 D2 1 0.04574 0.05101 0.01299 0.13009 -0.11075 D3 D4 D5 D6 D7 1 0.12193 -0.11891 0.05056 -0.02512 0.04568 D8 D9 D10 D11 D12 1 -0.03000 0.02025 0.09727 0.23994 0.31696 D13 D14 D15 D16 1 0.08916 0.30299 -0.09476 0.11907 RFO step: Lambda0=1.160147066D-04 Lambda=-1.37830255D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.337 Iteration 1 RMS(Cart)= 0.07921767 RMS(Int)= 0.00344648 Iteration 2 RMS(Cart)= 0.00366987 RMS(Int)= 0.00059075 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00059074 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59032 0.00248 0.00000 0.00458 0.00497 2.59529 R2 2.61861 0.00633 0.00000 0.01538 0.01578 2.63439 R3 2.03295 0.00004 0.00000 -0.00131 -0.00131 2.03165 R4 4.31298 -0.00118 0.00000 -0.01887 -0.02047 4.29252 R5 4.94151 -0.00452 0.00000 -0.07515 -0.07404 4.86747 R6 4.86970 -0.00355 0.00000 -0.02537 -0.02427 4.84544 R7 2.03208 -0.00061 0.00000 -0.00051 -0.00045 2.03163 R8 2.02946 0.00024 0.00000 -0.00176 -0.00176 2.02770 R9 2.60737 -0.00284 0.00000 -0.01084 -0.01081 2.59657 R10 5.56716 0.00197 0.00000 0.02534 0.02357 5.59073 R11 4.16436 -0.00096 0.00000 0.00822 0.00769 4.17205 R12 4.75121 -0.00353 0.00000 0.00007 0.00010 4.75131 R13 4.80183 -0.00393 0.00000 -0.04752 -0.04748 4.75435 R14 2.03365 -0.00059 0.00000 -0.00234 -0.00321 2.03044 R15 2.02908 -0.00004 0.00000 -0.00083 -0.00089 2.02819 R16 2.02851 0.00046 0.00000 0.00124 0.00124 2.02975 R17 2.03529 0.00054 0.00000 0.00030 -0.00022 2.03507 R18 2.02930 -0.00004 0.00000 -0.00248 -0.00299 2.02631 R19 2.61705 -0.00284 0.00000 -0.01421 -0.01336 2.60369 R20 5.19174 -0.00009 0.00000 -0.00863 -0.00873 5.18301 R21 4.76823 -0.00356 0.00000 -0.05342 -0.05344 4.71478 R22 2.03241 0.00106 0.00000 -0.00028 -0.00029 2.03211 R23 2.02681 0.00143 0.00000 0.00080 0.00077 2.02758 R24 5.03132 0.00042 0.00000 0.00772 0.00921 5.04052 R25 4.65066 -0.00352 0.00000 -0.04342 -0.04329 4.60737 A1 2.11987 0.00050 0.00000 0.00083 0.00116 2.12102 A2 2.06198 -0.00041 0.00000 0.00011 -0.00031 2.06167 A3 2.04860 0.00098 0.00000 0.00792 0.00761 2.05621 A4 2.08702 0.00089 0.00000 0.00312 0.00288 2.08991 A5 2.09686 0.00051 0.00000 0.00638 0.00620 2.10306 A6 1.99029 0.00028 0.00000 0.00625 0.00605 1.99634 A7 2.06962 0.00060 0.00000 0.01084 0.01155 2.08117 A8 2.11674 0.00023 0.00000 -0.00790 -0.00803 2.10871 A9 1.98591 0.00032 0.00000 0.00628 0.00606 1.99197 A10 2.11948 0.00075 0.00000 0.00287 0.00267 2.12215 A11 2.07891 0.00014 0.00000 0.00161 0.00125 2.08017 A12 2.08445 -0.00101 0.00000 -0.00556 -0.00585 2.07860 A13 1.99857 0.00018 0.00000 0.00444 0.00398 2.00255 A14 2.06716 0.00025 0.00000 0.00456 0.00497 2.07212 A15 2.08084 0.00100 0.00000 0.00764 0.00804 2.08887 A16 2.07583 0.00028 0.00000 0.00649 0.00644 2.08227 A17 2.07915 -0.00053 0.00000 -0.00251 -0.00255 2.07660 A18 1.99333 0.00092 0.00000 0.00677 0.00669 2.00002 D1 -3.00779 0.00044 0.00000 0.00481 0.00487 -3.00292 D2 0.64715 -0.00331 0.00000 -0.03141 -0.03133 0.61582 D3 -0.21841 0.00407 0.00000 0.03496 0.03483 -0.18359 D4 -2.84665 0.00032 0.00000 -0.00126 -0.00138 -2.84803 D5 0.05283 -0.00020 0.00000 -0.04241 -0.04254 0.01029 D6 -3.11701 -0.00526 0.00000 -0.08689 -0.08731 3.07886 D7 -2.73913 -0.00355 0.00000 -0.07086 -0.07089 -2.81002 D8 0.37422 -0.00860 0.00000 -0.11533 -0.11566 0.25856 D9 3.00232 -0.00071 0.00000 0.01424 0.01315 3.01547 D10 -0.11094 0.00434 0.00000 0.05874 0.05778 -0.05317 D11 -0.65821 0.00188 0.00000 0.03622 0.03630 -0.62191 D12 2.51171 0.00694 0.00000 0.08072 0.08092 2.59263 D13 0.07372 -0.00051 0.00000 -0.08341 -0.08256 -0.00884 D14 2.65005 0.00106 0.00000 -0.06073 -0.05979 2.59026 D15 -2.50095 -0.00326 0.00000 -0.11627 -0.11720 -2.61814 D16 0.07538 -0.00169 0.00000 -0.09358 -0.09442 -0.01904 Item Value Threshold Converged? Maximum Force 0.008602 0.000450 NO RMS Force 0.002585 0.000300 NO Maximum Displacement 0.254837 0.001800 NO RMS Displacement 0.078522 0.001200 NO Predicted change in Energy=-4.446772D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195228 -0.107703 0.217985 2 6 0 -0.034703 -0.011442 1.568542 3 6 0 2.582613 0.138355 0.497421 4 6 0 1.483110 -0.028070 -0.309667 5 1 0 -0.573138 -0.539883 -0.397382 6 1 0 1.626132 -0.166184 -1.365204 7 6 0 1.209056 -1.767665 2.295499 8 1 0 1.059053 -1.532988 3.335769 9 1 0 0.526619 -2.491826 1.895940 10 6 0 2.478183 -1.663106 1.769431 11 1 0 3.285932 -1.343246 2.403156 12 1 0 2.768173 -2.324622 0.976005 13 1 0 3.564643 0.077965 0.065635 14 1 0 -1.018508 -0.203686 1.957124 15 1 0 2.528754 0.743528 1.382169 16 1 0 0.562780 0.639250 2.177618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373368 0.000000 3 C 2.416244 2.831975 0.000000 4 C 1.394058 2.414892 1.374043 0.000000 5 H 1.075101 2.105711 3.349543 2.120802 0.000000 6 H 2.134805 3.374787 2.115886 1.074099 2.431690 7 C 2.845942 2.271502 2.958489 3.144549 3.454746 8 H 3.535281 2.575752 3.629166 3.966587 4.193652 9 H 2.934178 2.564094 3.619506 3.442336 3.206068 10 C 3.168304 3.013793 2.207754 2.825980 3.907335 11 H 3.981707 3.673813 2.514284 3.512729 4.835372 12 H 3.479853 3.682122 2.515896 2.928906 4.029373 13 H 3.377964 3.901541 1.074462 2.117752 4.209198 14 H 2.122963 1.075093 3.900744 3.380426 2.419728 15 H 2.743222 2.678811 1.073273 2.133318 3.799431 16 H 2.129130 1.073014 2.674637 2.734760 3.051440 6 7 8 9 10 6 H 0.000000 7 C 4.017392 0.000000 8 H 4.928375 1.076910 0.000000 9 H 4.153625 1.072277 1.809962 0.000000 10 C 3.576689 1.377812 2.117611 2.124002 0.000000 11 H 4.282633 2.122531 2.421727 3.031553 1.075349 12 H 3.382953 2.117101 3.019316 2.428746 1.072951 13 H 2.421722 3.731948 4.423453 4.379890 2.667329 14 H 4.246575 2.742730 2.825591 2.761657 3.793677 15 H 3.031561 2.980246 3.340524 3.839274 2.438117 16 H 3.785635 2.494956 2.511219 3.143929 3.022620 11 12 13 14 15 11 H 0.000000 12 H 1.807742 0.000000 13 H 2.749823 2.689900 0.000000 14 H 4.475014 4.449711 4.966119 0.000000 15 H 2.443431 3.104164 1.802582 3.716297 0.000000 16 H 3.375903 3.884865 3.713044 1.805445 2.123363 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336802 -0.621825 -0.311623 2 6 0 -0.551311 -1.397186 0.505665 3 6 0 -0.342772 1.427084 0.495912 4 6 0 -1.238167 0.768740 -0.312076 5 1 0 -1.807788 -1.091568 -1.156227 6 1 0 -1.828772 1.335482 -1.007546 7 6 0 1.504171 -0.767724 -0.228154 8 1 0 2.023264 -1.324516 0.533595 9 1 0 1.392613 -1.282017 -1.162410 10 6 0 1.581434 0.607818 -0.211487 11 1 0 2.148442 1.093804 0.562266 12 1 0 1.545976 1.141791 -1.141455 13 1 0 -0.214984 2.487881 0.382562 14 1 0 -0.557522 -2.466398 0.393534 15 1 0 -0.116312 1.060397 1.478852 16 1 0 -0.284229 -1.056299 1.487409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4124665 3.5550178 2.3293232 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3988156678 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.599608245 A.U. after 14 cycles Convg = 0.4189D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002374256 -0.009270179 0.005174555 2 6 0.000721211 -0.001661236 -0.001483559 3 6 0.000394224 -0.000422283 -0.001586445 4 6 -0.000121889 0.014440313 -0.001046245 5 1 -0.001635676 0.005613534 -0.002091418 6 1 0.000234608 -0.010115851 0.001392736 7 6 0.000480942 0.000615997 0.004973609 8 1 -0.002461828 0.003396585 -0.002888467 9 1 -0.001135857 0.003151463 -0.001390165 10 6 -0.000365967 -0.001697100 -0.000534934 11 1 -0.000856169 0.002625416 -0.001584029 12 1 0.000145170 0.003595439 -0.001639860 13 1 0.000330447 0.001118240 -0.000421568 14 1 0.001078333 -0.001824095 0.000137129 15 1 -0.000665417 -0.005935684 0.002422477 16 1 0.001483612 -0.003630560 0.000566185 ------------------------------------------------------------------- Cartesian Forces: Max 0.014440313 RMS 0.003640075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006082633 RMS 0.001834521 Search for a saddle point. Step number 15 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.06306 -0.00279 0.00379 0.01485 0.01620 Eigenvalues --- 0.01907 0.02690 0.03250 0.03672 0.03966 Eigenvalues --- 0.04323 0.04469 0.04904 0.05168 0.06083 Eigenvalues --- 0.06706 0.06948 0.08397 0.12054 0.12366 Eigenvalues --- 0.13605 0.13939 0.16443 0.17531 0.18551 Eigenvalues --- 0.21548 0.22788 0.23030 0.23619 0.25124 Eigenvalues --- 0.28635 0.29698 0.33166 0.33817 0.35819 Eigenvalues --- 0.36414 0.37444 0.37632 0.37834 0.40296 Eigenvalues --- 0.43878 0.537071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11669 0.24669 0.00039 0.41018 0.18426 R6 R7 R8 R9 R10 1 0.10468 -0.01579 -0.02116 -0.14016 0.03803 R11 R12 R13 R14 R15 1 0.30843 0.08632 0.20735 -0.00626 -0.01005 R16 R17 R18 R19 R20 1 -0.00323 -0.02051 -0.01443 -0.15057 0.21602 R21 R22 R23 R24 R25 1 0.19882 -0.01423 -0.02065 0.19344 0.00718 A1 A2 A3 A4 A5 1 0.00450 0.03333 -0.03604 0.03906 0.06610 A6 A7 A8 A9 A10 1 -0.00110 0.04173 0.05310 0.00226 -0.03188 A11 A12 A13 A14 A15 1 -0.02272 0.04903 0.02288 0.03887 0.02668 A16 A17 A18 D1 D2 1 0.04516 0.05167 0.01209 0.13102 -0.11686 D3 D4 D5 D6 D7 1 0.13092 -0.11695 0.04621 -0.04125 0.03405 D8 D9 D10 D11 D12 1 -0.05341 0.02205 0.11236 0.24442 0.33472 D13 D14 D15 D16 1 0.07489 0.29694 -0.11331 0.10874 RFO step: Lambda0=2.129995391D-04 Lambda=-8.93060247D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.03872500 RMS(Int)= 0.00088045 Iteration 2 RMS(Cart)= 0.00106896 RMS(Int)= 0.00031477 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00031477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59529 -0.00261 0.00000 0.00402 0.00415 2.59944 R2 2.63439 -0.00065 0.00000 -0.00590 -0.00570 2.62869 R3 2.03165 0.00011 0.00000 -0.00090 -0.00090 2.03075 R4 4.29252 0.00060 0.00000 -0.07830 -0.07876 4.21376 R5 4.86747 -0.00207 0.00000 -0.10236 -0.10206 4.76540 R6 4.84544 -0.00221 0.00000 -0.09651 -0.09607 4.74937 R7 2.03163 0.00001 0.00000 0.00108 0.00114 2.03277 R8 2.02770 0.00059 0.00000 0.00026 0.00036 2.02806 R9 2.59657 -0.00158 0.00000 -0.01402 -0.01395 2.58262 R10 5.59073 0.00121 0.00000 0.02343 0.02311 5.61384 R11 4.17205 0.00102 0.00000 0.02555 0.02555 4.19760 R12 4.75131 -0.00233 0.00000 -0.02438 -0.02428 4.72703 R13 4.75435 -0.00142 0.00000 0.00316 0.00312 4.75747 R14 2.03044 0.00042 0.00000 0.00125 0.00126 2.03170 R15 2.02819 0.00006 0.00000 -0.00406 -0.00416 2.02404 R16 2.02975 -0.00004 0.00000 -0.00087 -0.00087 2.02889 R17 2.03507 -0.00073 0.00000 -0.00258 -0.00272 2.03234 R18 2.02631 0.00014 0.00000 0.00055 0.00035 2.02665 R19 2.60369 0.00031 0.00000 0.00112 0.00116 2.60484 R20 5.18301 -0.00104 0.00000 -0.07692 -0.07702 5.10599 R21 4.71478 -0.00398 0.00000 -0.12839 -0.12862 4.58616 R22 2.03211 0.00033 0.00000 -0.00190 -0.00194 2.03017 R23 2.02758 -0.00028 0.00000 -0.00212 -0.00210 2.02548 R24 5.04052 -0.00002 0.00000 0.01566 0.01565 5.05617 R25 4.60737 -0.00325 0.00000 -0.01990 -0.01968 4.58770 A1 2.12102 0.00000 0.00000 0.00100 0.00116 2.12218 A2 2.06167 0.00054 0.00000 0.00539 0.00506 2.06673 A3 2.05621 0.00015 0.00000 0.00371 0.00332 2.05953 A4 2.08991 -0.00005 0.00000 -0.00369 -0.00374 2.08617 A5 2.10306 0.00026 0.00000 -0.00132 -0.00139 2.10166 A6 1.99634 0.00026 0.00000 0.00423 0.00425 2.00059 A7 2.08117 -0.00004 0.00000 0.00463 0.00448 2.08565 A8 2.10871 0.00074 0.00000 0.00437 0.00432 2.11303 A9 1.99197 0.00009 0.00000 0.00413 0.00397 1.99594 A10 2.12215 -0.00034 0.00000 0.00111 0.00043 2.12259 A11 2.08017 -0.00064 0.00000 -0.01708 -0.01811 2.06206 A12 2.07860 0.00070 0.00000 0.01084 0.00966 2.08826 A13 2.00255 -0.00023 0.00000 0.00555 0.00531 2.00787 A14 2.07212 0.00231 0.00000 0.00861 0.00861 2.08074 A15 2.08887 -0.00013 0.00000 -0.00037 -0.00026 2.08861 A16 2.08227 -0.00080 0.00000 0.00004 -0.00013 2.08214 A17 2.07660 0.00240 0.00000 0.01302 0.01275 2.08935 A18 2.00002 -0.00005 0.00000 0.00586 0.00559 2.00561 D1 -3.00292 -0.00017 0.00000 -0.01431 -0.01443 -3.01736 D2 0.61582 -0.00135 0.00000 -0.01358 -0.01345 0.60237 D3 -0.18359 0.00227 0.00000 0.02204 0.02203 -0.16156 D4 -2.84803 0.00109 0.00000 0.02277 0.02301 -2.82502 D5 0.01029 0.00080 0.00000 0.01082 0.01065 0.02093 D6 3.07886 -0.00358 0.00000 -0.07105 -0.07055 3.00832 D7 -2.81002 -0.00170 0.00000 -0.02572 -0.02599 -2.83600 D8 0.25856 -0.00608 0.00000 -0.10759 -0.10718 0.15138 D9 3.01547 -0.00115 0.00000 -0.03309 -0.03341 2.98206 D10 -0.05317 0.00329 0.00000 0.04985 0.05011 -0.00305 D11 -0.62191 0.00070 0.00000 -0.00195 -0.00204 -0.62395 D12 2.59263 0.00513 0.00000 0.08099 0.08148 2.67412 D13 -0.00884 0.00092 0.00000 0.03595 0.03614 0.02730 D14 2.59026 0.00402 0.00000 0.07570 0.07604 2.66630 D15 -2.61814 -0.00304 0.00000 0.00600 0.00556 -2.61259 D16 -0.01904 0.00007 0.00000 0.04574 0.04545 0.02641 Item Value Threshold Converged? Maximum Force 0.006083 0.000450 NO RMS Force 0.001835 0.000300 NO Maximum Displacement 0.130360 0.001800 NO RMS Displacement 0.038373 0.001200 NO Predicted change in Energy=-3.031275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208494 -0.112733 0.211766 2 6 0 -0.026847 -0.050025 1.565596 3 6 0 2.584062 0.153409 0.497683 4 6 0 1.492825 -0.000379 -0.310597 5 1 0 -0.561310 -0.511614 -0.423148 6 1 0 1.630389 -0.181005 -1.359956 7 6 0 1.206348 -1.749577 2.315842 8 1 0 1.068168 -1.464005 3.343456 9 1 0 0.507760 -2.475714 1.948597 10 6 0 2.464880 -1.671073 1.759082 11 1 0 3.289974 -1.350409 2.367817 12 1 0 2.727992 -2.319497 0.947198 13 1 0 3.570048 0.088958 0.073916 14 1 0 -1.013379 -0.254944 1.942271 15 1 0 2.527436 0.728991 1.399181 16 1 0 0.567085 0.588296 2.191340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375563 0.000000 3 C 2.407469 2.828192 0.000000 4 C 1.391041 2.414948 1.366663 0.000000 5 H 1.074625 2.110407 3.344182 2.119788 0.000000 6 H 2.120555 3.364884 2.114746 1.073640 2.406336 7 C 2.846420 2.229824 2.970716 3.168588 3.487009 8 H 3.517450 2.521742 3.607268 3.959121 4.213021 9 H 2.947851 2.513258 3.650818 3.493079 3.259720 10 C 3.148633 2.978916 2.221276 2.831904 3.906955 11 H 3.959283 3.651830 2.501436 3.496602 4.829643 12 H 3.429072 3.622438 2.517547 2.913073 3.995722 13 H 3.370420 3.896419 1.075128 2.114400 4.204269 14 H 2.123168 1.075695 3.898098 3.379538 2.421869 15 H 2.737873 2.675617 1.071074 2.127379 3.794777 16 H 2.130433 1.073203 2.669419 2.731890 3.052642 6 7 8 9 10 6 H 0.000000 7 C 4.018920 0.000000 8 H 4.907572 1.075469 0.000000 9 H 4.180013 1.072459 1.811972 0.000000 10 C 3.555991 1.378423 2.122245 2.124543 0.000000 11 H 4.244764 2.122154 2.429238 3.030309 1.074320 12 H 3.331792 2.124476 3.037916 2.440621 1.071838 13 H 2.427169 3.740792 4.400112 4.412435 2.675610 14 H 4.230801 2.701975 2.785316 2.691789 3.759956 15 H 3.040661 2.954462 3.273974 3.827674 2.427705 16 H 3.786045 2.426893 2.406325 3.074184 2.982151 11 12 13 14 15 11 H 0.000000 12 H 1.809175 0.000000 13 H 2.722535 2.696727 0.000000 14 H 4.460939 4.387528 4.961534 0.000000 15 H 2.417360 3.088332 1.803610 3.714895 0.000000 16 H 3.347216 3.830492 3.708182 1.808578 2.119030 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.284115 0.712148 -0.304953 2 6 0 0.416195 1.426761 0.487648 3 6 0 0.456623 -1.401122 0.498325 4 6 0 1.309275 -0.678565 -0.288226 5 1 0 1.757240 1.215471 -1.128140 6 1 0 1.917013 -1.182914 -1.015544 7 6 0 -1.560192 0.662891 -0.206983 8 1 0 -2.088560 1.153449 0.591024 9 1 0 -1.502473 1.218800 -1.122299 10 6 0 -1.522018 -0.714565 -0.241730 11 1 0 -2.041536 -1.274114 0.514028 12 1 0 -1.410486 -1.219390 -1.180638 13 1 0 0.401446 -2.468093 0.378199 14 1 0 0.343076 2.493083 0.366282 15 1 0 0.168178 -1.050270 1.468325 16 1 0 0.152117 1.068695 1.464283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4378935 3.5766729 2.3344513 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8796266300 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.601891564 A.U. after 14 cycles Convg = 0.4285D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001839954 -0.004507911 0.007171849 2 6 0.000610892 0.000125596 -0.003209698 3 6 0.006481471 -0.000704241 0.001227307 4 6 -0.004297208 0.005166863 -0.003848254 5 1 -0.001202875 0.003690264 -0.001139032 6 1 0.001774888 -0.005851278 0.000688621 7 6 0.000358938 -0.000177148 -0.000231644 8 1 -0.000976875 0.001097502 -0.001518111 9 1 -0.000570895 0.002334552 -0.000550570 10 6 -0.000688882 0.000601562 0.000915385 11 1 -0.000069188 0.002025394 -0.001271490 12 1 -0.000270857 0.001537383 -0.000599967 13 1 -0.000145196 0.001505192 -0.000061664 14 1 0.001563257 -0.001300369 0.000410898 15 1 -0.000687474 -0.003444194 0.002288284 16 1 -0.000040042 -0.002099167 -0.000271914 ------------------------------------------------------------------- Cartesian Forces: Max 0.007171849 RMS 0.002473356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005342043 RMS 0.001486517 Search for a saddle point. Step number 16 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- -0.06316 -0.00113 0.00705 0.01130 0.01588 Eigenvalues --- 0.02075 0.02733 0.03452 0.03758 0.03942 Eigenvalues --- 0.04326 0.04408 0.04760 0.05140 0.06055 Eigenvalues --- 0.06665 0.06995 0.08355 0.12106 0.12378 Eigenvalues --- 0.13613 0.13922 0.16436 0.17523 0.18591 Eigenvalues --- 0.21730 0.22822 0.22991 0.23617 0.25123 Eigenvalues --- 0.28816 0.29731 0.33154 0.33806 0.35814 Eigenvalues --- 0.36398 0.37388 0.37631 0.37837 0.40300 Eigenvalues --- 0.43861 0.537381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11337 0.24445 0.00040 0.41269 0.19359 R6 R7 R8 R9 R10 1 0.11068 -0.01548 -0.02038 -0.14340 0.03746 R11 R12 R13 R14 R15 1 0.30689 0.08587 0.20914 -0.00582 -0.01030 R16 R17 R18 R19 R20 1 -0.00346 -0.02065 -0.01435 -0.14922 0.22103 R21 R22 R23 R24 R25 1 0.20493 -0.01393 -0.02038 0.19103 0.00903 A1 A2 A3 A4 A5 1 0.00500 0.03220 -0.03612 0.03844 0.06548 A6 A7 A8 A9 A10 1 -0.00056 0.03921 0.05220 -0.00171 -0.03310 A11 A12 A13 A14 A15 1 -0.02692 0.04829 0.01977 0.03809 0.02527 A16 A17 A18 D1 D2 1 0.04148 0.04968 0.00804 0.12965 -0.11472 D3 D4 D5 D6 D7 1 0.12824 -0.11612 0.04803 -0.03503 0.03871 D8 D9 D10 D11 D12 1 -0.04435 0.01825 0.10916 0.23931 0.33022 D13 D14 D15 D16 1 0.07772 0.29861 -0.11097 0.10992 RFO step: Lambda0=5.280330410D-05 Lambda=-4.81734881D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.05076064 RMS(Int)= 0.00120383 Iteration 2 RMS(Cart)= 0.00148714 RMS(Int)= 0.00023554 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00023554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59944 -0.00472 0.00000 -0.03710 -0.03706 2.56238 R2 2.62869 0.00296 0.00000 0.01546 0.01549 2.64418 R3 2.03075 0.00016 0.00000 -0.00076 -0.00076 2.02999 R4 4.21376 0.00042 0.00000 -0.05390 -0.05457 4.15919 R5 4.76540 -0.00208 0.00000 -0.11691 -0.11660 4.64880 R6 4.74937 -0.00119 0.00000 -0.07212 -0.07195 4.67742 R7 2.03277 -0.00068 0.00000 -0.00336 -0.00346 2.02931 R8 2.02806 -0.00104 0.00000 -0.00839 -0.00849 2.01957 R9 2.58262 0.00534 0.00000 0.03099 0.03100 2.61361 R10 5.61384 -0.00026 0.00000 -0.00800 -0.00841 5.60543 R11 4.19760 -0.00061 0.00000 0.01447 0.01433 4.21194 R12 4.72703 -0.00129 0.00000 0.00229 0.00227 4.72929 R13 4.75747 -0.00185 0.00000 -0.02684 -0.02672 4.73076 R14 2.03170 -0.00056 0.00000 -0.00546 -0.00575 2.02595 R15 2.02404 0.00063 0.00000 0.00252 0.00260 2.02663 R16 2.02889 0.00054 0.00000 0.00252 0.00252 2.03141 R17 2.03234 -0.00006 0.00000 -0.00461 -0.00475 2.02759 R18 2.02665 -0.00047 0.00000 -0.00160 -0.00168 2.02498 R19 2.60484 -0.00053 0.00000 -0.00573 -0.00547 2.59937 R20 5.10599 -0.00061 0.00000 -0.07295 -0.07278 5.03321 R21 4.58616 -0.00099 0.00000 -0.08493 -0.08468 4.50148 R22 2.03017 0.00043 0.00000 -0.00060 -0.00059 2.02958 R23 2.02548 0.00033 0.00000 -0.00400 -0.00405 2.02143 R24 5.05617 0.00061 0.00000 0.03384 0.03432 5.09049 R25 4.58770 -0.00129 0.00000 -0.04213 -0.04233 4.54537 A1 2.12218 -0.00028 0.00000 0.00053 0.00022 2.12240 A2 2.06673 0.00027 0.00000 0.01182 0.01162 2.07835 A3 2.05953 0.00035 0.00000 -0.00289 -0.00307 2.05646 A4 2.08617 0.00077 0.00000 0.00899 0.00877 2.09493 A5 2.10166 0.00025 0.00000 0.01288 0.01264 2.11431 A6 2.00059 -0.00026 0.00000 -0.00407 -0.00442 1.99617 A7 2.08565 0.00055 0.00000 0.01153 0.01160 2.09725 A8 2.11303 0.00026 0.00000 -0.00987 -0.01015 2.10288 A9 1.99594 -0.00010 0.00000 0.01230 0.01207 2.00801 A10 2.12259 0.00083 0.00000 -0.00568 -0.00584 2.11675 A11 2.06206 0.00068 0.00000 0.03200 0.03194 2.09400 A12 2.08826 -0.00172 0.00000 -0.02865 -0.02857 2.05969 A13 2.00787 -0.00015 0.00000 0.00532 0.00505 2.01292 A14 2.08074 0.00005 0.00000 0.00768 0.00765 2.08839 A15 2.08861 0.00058 0.00000 0.00239 0.00227 2.09088 A16 2.08214 0.00072 0.00000 0.00794 0.00766 2.08980 A17 2.08935 -0.00040 0.00000 0.00480 0.00462 2.09397 A18 2.00561 0.00014 0.00000 0.00486 0.00458 2.01019 D1 -3.01736 0.00040 0.00000 0.01552 0.01567 -3.00169 D2 0.60237 -0.00131 0.00000 -0.02552 -0.02579 0.57657 D3 -0.16156 0.00184 0.00000 0.05309 0.05328 -0.10828 D4 -2.82502 0.00013 0.00000 0.01205 0.01181 -2.81320 D5 0.02093 -0.00034 0.00000 -0.03686 -0.03701 -0.01608 D6 3.00832 -0.00207 0.00000 -0.05663 -0.05713 2.95119 D7 -2.83600 -0.00176 0.00000 -0.07660 -0.07647 -2.91247 D8 0.15138 -0.00349 0.00000 -0.09637 -0.09659 0.05479 D9 2.98206 0.00013 0.00000 0.02914 0.02891 3.01097 D10 -0.00305 0.00167 0.00000 0.04393 0.04345 0.04039 D11 -0.62395 0.00186 0.00000 0.06688 0.06688 -0.55707 D12 2.67412 0.00341 0.00000 0.08167 0.08142 2.75553 D13 0.02730 -0.00053 0.00000 -0.04035 -0.04016 -0.01286 D14 2.66630 0.00052 0.00000 -0.00019 0.00016 2.66646 D15 -2.61259 -0.00156 0.00000 -0.07574 -0.07599 -2.68858 D16 0.02641 -0.00051 0.00000 -0.03558 -0.03567 -0.00926 Item Value Threshold Converged? Maximum Force 0.005342 0.000450 NO RMS Force 0.001487 0.000300 NO Maximum Displacement 0.170546 0.001800 NO RMS Displacement 0.050620 0.001200 NO Predicted change in Energy=-2.022396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195487 -0.118679 0.237807 2 6 0 -0.009487 -0.048188 1.576322 3 6 0 2.592083 0.155434 0.485991 4 6 0 1.478469 -0.028609 -0.313296 5 1 0 -0.597924 -0.472672 -0.393972 6 1 0 1.634772 -0.261027 -1.351143 7 6 0 1.195902 -1.749886 2.280194 8 1 0 1.007634 -1.477648 3.300820 9 1 0 0.505693 -2.452681 1.858348 10 6 0 2.472318 -1.658401 1.775750 11 1 0 3.268900 -1.304102 2.402982 12 1 0 2.775539 -2.293798 0.970411 13 1 0 3.574910 0.102385 0.061012 14 1 0 -0.983439 -0.247999 1.982133 15 1 0 2.521058 0.716435 1.397241 16 1 0 0.612012 0.558115 2.199443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355952 0.000000 3 C 2.424956 2.828154 0.000000 4 C 1.399240 2.405214 1.383065 0.000000 5 H 1.074223 2.099644 3.368234 2.124879 0.000000 6 H 2.148619 3.364363 2.113042 1.074976 2.438422 7 C 2.798752 2.200948 2.966265 3.125513 3.464137 8 H 3.447961 2.460038 3.619489 3.922147 4.152022 9 H 2.858312 2.475184 3.610907 3.396831 3.195520 10 C 3.149599 2.965116 2.228860 2.829854 3.942085 11 H 3.941964 3.606731 2.502634 3.494380 4.844229 12 H 3.453189 3.628534 2.503408 2.908844 4.069188 13 H 3.391258 3.894450 1.072087 2.133619 4.236773 14 H 2.109328 1.073867 3.896865 3.373147 2.417638 15 H 2.729466 2.649599 1.072447 2.137293 3.788202 16 H 2.116498 1.068712 2.649293 2.721921 3.041754 6 7 8 9 10 6 H 0.000000 7 C 3.949166 0.000000 8 H 4.849147 1.072957 0.000000 9 H 4.047098 1.071571 1.812004 0.000000 10 C 3.525847 1.375526 2.122218 2.122574 0.000000 11 H 4.225143 2.123940 2.439171 3.041574 1.074006 12 H 3.289850 2.122881 3.036840 2.442514 1.069693 13 H 2.427011 3.743709 4.425355 4.379369 2.693771 14 H 4.238623 2.663462 2.686140 2.663355 3.738193 15 H 3.048697 2.935708 3.275373 3.783862 2.405304 16 H 3.784665 2.382082 2.348165 3.031920 2.924585 11 12 13 14 15 11 H 0.000000 12 H 1.809741 0.000000 13 H 2.748940 2.684714 0.000000 14 H 4.401688 4.397589 4.959034 0.000000 15 H 2.377678 3.050974 1.809191 3.681539 0.000000 16 H 3.250897 3.784808 3.682301 1.800696 2.076788 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289311 -0.696279 -0.289458 2 6 0 -0.444271 -1.400767 0.503140 3 6 0 -0.421294 1.427285 0.496308 4 6 0 -1.281398 0.702804 -0.308810 5 1 0 -1.813402 -1.205706 -1.076712 6 1 0 -1.831147 1.232626 -1.065539 7 6 0 1.508879 -0.703455 -0.233836 8 1 0 2.011047 -1.252751 0.539040 9 1 0 1.380966 -1.227549 -1.159701 10 6 0 1.547079 0.671520 -0.226288 11 1 0 2.068856 1.185653 0.559146 12 1 0 1.457712 1.213709 -1.144051 13 1 0 -0.344190 2.490529 0.382570 14 1 0 -0.380604 -2.468317 0.405811 15 1 0 -0.128666 1.050959 1.456981 16 1 0 -0.138684 -1.025805 1.456117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4254457 3.6312440 2.3585549 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5016565715 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.602484328 A.U. after 14 cycles Convg = 0.4056D-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 0.006541990 -0.002659175 -0.016743871 2 6 -0.003325979 0.001125377 0.011780548 3 6 -0.014157038 -0.002781377 -0.005138576 4 6 0.011661849 0.008468489 0.007774198 5 1 -0.000696881 0.000683711 -0.000303890 6 1 -0.002833177 -0.002905539 0.001079504 7 6 0.001738373 -0.002756182 0.000891296 8 1 -0.000418592 0.000037897 0.000566022 9 1 0.000272210 0.000329206 0.000703381 10 6 -0.001462555 0.000508805 0.001404779 11 1 -0.000130644 0.000664978 -0.000402928 12 1 0.000194425 0.000245688 -0.001139448 13 1 0.001048339 0.000188805 -0.000927741 14 1 -0.000357235 -0.000474465 0.000232262 15 1 0.000773266 -0.001572127 -0.000574560 16 1 0.001151648 0.000895909 0.000799023 ------------------------------------------------------------------- Cartesian Forces: Max 0.016743871 RMS 0.004632936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014388297 RMS 0.002930914 Search for a saddle point. Step number 17 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- -0.06320 -0.01375 0.00460 0.00824 0.01582 Eigenvalues --- 0.01982 0.02942 0.03425 0.03807 0.03926 Eigenvalues --- 0.04298 0.04372 0.04940 0.05127 0.06030 Eigenvalues --- 0.06672 0.07318 0.08405 0.12336 0.12511 Eigenvalues --- 0.13588 0.13946 0.16550 0.17695 0.18627 Eigenvalues --- 0.22258 0.22839 0.23224 0.23562 0.25171 Eigenvalues --- 0.28901 0.31345 0.33361 0.33797 0.35755 Eigenvalues --- 0.36398 0.37344 0.37637 0.37839 0.40281 Eigenvalues --- 0.43875 0.537441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12767 0.24827 0.00021 0.42168 0.20075 R6 R7 R8 R9 R10 1 0.11626 -0.01523 -0.02176 -0.12895 0.03467 R11 R12 R13 R14 R15 1 0.29990 0.08509 0.20627 -0.00660 -0.00853 R16 R17 R18 R19 R20 1 -0.00310 -0.01975 -0.01251 -0.14753 0.22849 R21 R22 R23 R24 R25 1 0.21553 -0.01353 -0.02060 0.18606 0.01185 A1 A2 A3 A4 A5 1 0.00538 0.03381 -0.03846 0.03582 0.06481 A6 A7 A8 A9 A10 1 -0.00705 0.03660 0.04755 -0.00255 -0.03545 A11 A12 A13 A14 A15 1 -0.01871 0.04251 0.01791 0.03471 0.02213 A16 A17 A18 D1 D2 1 0.03823 0.04598 0.00424 0.12869 -0.11884 D3 D4 D5 D6 D7 1 0.12682 -0.12071 0.04927 -0.02542 0.04133 D8 D9 D10 D11 D12 1 -0.03336 0.02121 0.10022 0.24104 0.32005 D13 D14 D15 D16 1 0.07815 0.29498 -0.10645 0.11038 RFO step: Lambda0=5.376319460D-06 Lambda=-1.61299781D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.125 Iteration 1 RMS(Cart)= 0.02962371 RMS(Int)= 0.00066624 Iteration 2 RMS(Cart)= 0.00070249 RMS(Int)= 0.00027438 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00027438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56238 0.01424 0.00000 0.04854 0.04854 2.61092 R2 2.64418 -0.00482 0.00000 -0.01071 -0.01065 2.63353 R3 2.02999 0.00047 0.00000 0.00073 0.00073 2.03072 R4 4.15919 0.00068 0.00000 -0.07053 -0.07075 4.08844 R5 4.64880 0.00154 0.00000 -0.09803 -0.09799 4.55081 R6 4.67742 0.00086 0.00000 -0.07688 -0.07669 4.60073 R7 2.02931 0.00062 0.00000 -0.00072 -0.00075 2.02856 R8 2.01957 0.00193 0.00000 0.00146 0.00156 2.02113 R9 2.61361 -0.01439 0.00000 -0.05080 -0.05074 2.56287 R10 5.60543 0.00157 0.00000 0.03450 0.03465 5.64008 R11 4.21194 0.00156 0.00000 0.07318 0.07322 4.28516 R12 4.72929 -0.00059 0.00000 0.03770 0.03781 4.76710 R13 4.73076 0.00032 0.00000 0.04088 0.04083 4.77159 R14 2.02595 0.00172 0.00000 0.00322 0.00342 2.02937 R15 2.02663 -0.00049 0.00000 -0.00450 -0.00458 2.02205 R16 2.03141 -0.00083 0.00000 -0.00064 -0.00064 2.03077 R17 2.02759 -0.00006 0.00000 0.00045 0.00043 2.02803 R18 2.02498 -0.00106 0.00000 -0.00165 -0.00175 2.02323 R19 2.59937 -0.00144 0.00000 -0.01047 -0.01064 2.58873 R20 5.03321 -0.00020 0.00000 -0.08433 -0.08428 4.94893 R21 4.50148 -0.00075 0.00000 -0.08627 -0.08653 4.41495 R22 2.02958 0.00015 0.00000 -0.00218 -0.00223 2.02735 R23 2.02143 0.00062 0.00000 -0.00091 -0.00089 2.02054 R24 5.09049 -0.00067 0.00000 0.06293 0.06259 5.15308 R25 4.54537 -0.00228 0.00000 0.00228 0.00253 4.54789 A1 2.12240 -0.00103 0.00000 -0.00417 -0.00404 2.11836 A2 2.07835 0.00030 0.00000 -0.00696 -0.00700 2.07136 A3 2.05646 0.00070 0.00000 0.01335 0.01324 2.06970 A4 2.09493 0.00011 0.00000 -0.00238 -0.00235 2.09258 A5 2.11431 -0.00049 0.00000 -0.00412 -0.00421 2.11009 A6 1.99617 0.00023 0.00000 0.00684 0.00684 2.00300 A7 2.09725 -0.00134 0.00000 0.00782 0.00752 2.10477 A8 2.10288 0.00091 0.00000 0.00640 0.00639 2.10927 A9 2.00801 -0.00019 0.00000 -0.00420 -0.00429 2.00373 A10 2.11675 -0.00078 0.00000 0.00580 0.00539 2.12214 A11 2.09400 -0.00287 0.00000 -0.03422 -0.03473 2.05926 A12 2.05969 0.00332 0.00000 0.01874 0.01787 2.07756 A13 2.01292 -0.00083 0.00000 0.00107 0.00101 2.01392 A14 2.08839 0.00102 0.00000 0.00358 0.00355 2.09194 A15 2.09088 0.00061 0.00000 0.00075 0.00084 2.09171 A16 2.08980 -0.00015 0.00000 0.00877 0.00851 2.09831 A17 2.09397 0.00072 0.00000 0.00783 0.00746 2.10143 A18 2.01019 -0.00005 0.00000 0.00185 0.00149 2.01168 D1 -3.00169 0.00018 0.00000 0.01297 0.01298 -2.98870 D2 0.57657 0.00052 0.00000 0.01041 0.01060 0.58717 D3 -0.10828 0.00017 0.00000 0.02526 0.02532 -0.08296 D4 -2.81320 0.00051 0.00000 0.02270 0.02293 -2.79027 D5 -0.01608 0.00053 0.00000 -0.02377 -0.02397 -0.04005 D6 2.95119 -0.00145 0.00000 -0.08749 -0.08669 2.86450 D7 -2.91247 0.00059 0.00000 -0.03318 -0.03354 -2.94601 D8 0.05479 -0.00140 0.00000 -0.09689 -0.09626 -0.04146 D9 3.01097 -0.00057 0.00000 -0.00931 -0.00951 3.00146 D10 0.04039 0.00196 0.00000 0.05830 0.05894 0.09933 D11 -0.55707 -0.00230 0.00000 0.01678 0.01657 -0.54050 D12 2.75553 0.00024 0.00000 0.08438 0.08502 2.84055 D13 -0.01286 0.00060 0.00000 -0.02960 -0.02965 -0.04251 D14 2.66646 0.00185 0.00000 0.01588 0.01601 2.68247 D15 -2.68858 -0.00111 0.00000 -0.04287 -0.04310 -2.73169 D16 -0.00926 0.00013 0.00000 0.00262 0.00255 -0.00671 Item Value Threshold Converged? Maximum Force 0.014388 0.000450 NO RMS Force 0.002931 0.000300 NO Maximum Displacement 0.090214 0.001800 NO RMS Displacement 0.029804 0.001200 NO Predicted change in Energy=-2.618632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209811 -0.105296 0.225559 2 6 0 0.005901 -0.070804 1.591633 3 6 0 2.582912 0.166943 0.461848 4 6 0 1.488739 -0.009775 -0.319735 5 1 0 -0.596873 -0.424933 -0.408380 6 1 0 1.622133 -0.298380 -1.346262 7 6 0 1.189182 -1.746187 2.279899 8 1 0 0.983565 -1.464563 3.294855 9 1 0 0.499014 -2.441174 1.847526 10 6 0 2.467700 -1.663834 1.794903 11 1 0 3.256532 -1.282152 2.413792 12 1 0 2.783000 -2.293954 0.990680 13 1 0 3.569603 0.110454 0.041721 14 1 0 -0.966044 -0.286324 1.993139 15 1 0 2.517614 0.706834 1.383368 16 1 0 0.631136 0.521824 2.225497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381639 0.000000 3 C 2.400324 2.823814 0.000000 4 C 1.393603 2.419889 1.356214 0.000000 5 H 1.074609 2.118678 3.349424 2.128377 0.000000 6 H 2.121923 3.360837 2.099734 1.074637 2.412390 7 C 2.805710 2.163510 2.984604 3.140535 3.487485 8 H 3.444834 2.408185 3.639457 3.928978 4.158433 9 H 2.858451 2.434603 3.614555 3.404156 3.217966 10 C 3.160687 2.939305 2.267609 2.857616 3.972522 11 H 3.931395 3.565097 2.522642 3.495169 4.852649 12 H 3.463660 3.607745 2.525017 2.934242 4.107816 13 H 3.371728 3.890380 1.073898 2.115443 4.224778 14 H 2.130667 1.073468 3.891708 3.384055 2.433679 15 H 2.706665 2.637574 1.070022 2.114870 3.767132 16 H 2.137884 1.069538 2.654398 2.737935 3.056414 6 7 8 9 10 6 H 0.000000 7 C 3.928440 0.000000 8 H 4.827807 1.073185 0.000000 9 H 4.006650 1.070647 1.811993 0.000000 10 C 3.527941 1.369894 2.119486 2.117251 0.000000 11 H 4.216287 2.123015 2.444571 3.044322 1.072829 12 H 3.285001 2.121883 3.038927 2.443860 1.069224 13 H 2.426167 3.758053 4.444226 4.381809 2.726891 14 H 4.224974 2.618861 2.623678 2.609784 3.705054 15 H 3.043555 2.930156 3.274455 3.768308 2.406641 16 H 3.796350 2.336290 2.283302 2.989929 2.887123 11 12 13 14 15 11 H 0.000000 12 H 1.809205 0.000000 13 H 2.768408 2.701934 0.000000 14 H 4.358758 4.369306 4.953540 0.000000 15 H 2.358779 3.037987 1.806203 3.673426 0.000000 16 H 3.191001 3.752852 3.684113 1.805015 2.074176 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237017 0.789744 -0.280834 2 6 0 0.289757 1.426739 0.497538 3 6 0 0.567822 -1.383335 0.488233 4 6 0 1.349961 -0.599207 -0.294530 5 1 0 1.743095 1.354290 -1.042382 6 1 0 1.909334 -1.051839 -1.092697 7 6 0 -1.560454 0.579408 -0.236983 8 1 0 -2.095392 1.096712 0.536298 9 1 0 -1.463358 1.109971 -1.161841 10 6 0 -1.500526 -0.789135 -0.226550 11 1 0 -1.953088 -1.343441 0.572758 12 1 0 -1.363414 -1.331725 -1.137613 13 1 0 0.576271 -2.451109 0.374024 14 1 0 0.127673 2.482061 0.386372 15 1 0 0.219438 -1.036255 1.438555 16 1 0 -0.002018 1.026054 1.445288 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4633764 3.6124173 2.3518216 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6901175030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.602450616 A.U. after 14 cycles Convg = 0.6049D-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 -0.006538690 0.000382848 0.013185553 2 6 0.000846210 0.003534198 -0.014358399 3 6 0.008995799 0.001379796 0.005343460 4 6 -0.004711087 -0.002324768 -0.005790218 5 1 0.000539654 -0.000968056 0.000287989 6 1 -0.000105027 0.001408089 -0.000545181 7 6 -0.000345235 -0.004381677 0.001510742 8 1 0.000140404 -0.001080782 0.000673745 9 1 0.000559143 -0.001476900 0.001315829 10 6 0.001105704 0.000874386 -0.000268713 11 1 0.000234967 0.000246346 0.000495798 12 1 -0.000030148 0.000075149 -0.001468627 13 1 -0.000018947 -0.000295151 -0.000127592 14 1 -0.000868111 0.000606279 -0.000182951 15 1 0.000550402 0.000280339 0.000244528 16 1 -0.000355038 0.001739902 -0.000315965 ------------------------------------------------------------------- Cartesian Forces: Max 0.014358399 RMS 0.003677759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013039455 RMS 0.002334822 Search for a saddle point. Step number 18 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 Eigenvalues --- -0.06318 -0.01461 0.00708 0.01080 0.01581 Eigenvalues --- 0.01982 0.02931 0.03406 0.03839 0.03907 Eigenvalues --- 0.04196 0.04385 0.04824 0.05120 0.05998 Eigenvalues --- 0.06698 0.07301 0.08400 0.12345 0.12713 Eigenvalues --- 0.13586 0.14000 0.16643 0.17869 0.18652 Eigenvalues --- 0.22367 0.22840 0.23490 0.23705 0.25270 Eigenvalues --- 0.28839 0.32770 0.33695 0.35679 0.36004 Eigenvalues --- 0.36479 0.37287 0.37677 0.37841 0.40276 Eigenvalues --- 0.43876 0.538171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12834 0.24880 0.00015 0.40397 0.17172 R6 R7 R8 R9 R10 1 0.09579 -0.01532 -0.02179 -0.13038 0.04455 R11 R12 R13 R14 R15 1 0.31631 0.09631 0.21428 -0.00597 -0.00926 R16 R17 R18 R19 R20 1 -0.00303 -0.01937 -0.01238 -0.14880 0.20440 R21 R22 R23 R24 R25 1 0.19269 -0.01391 -0.02065 0.20265 0.01288 A1 A2 A3 A4 A5 1 0.00487 0.03429 -0.03747 0.03580 0.06512 A6 A7 A8 A9 A10 1 -0.00655 0.03601 0.04651 -0.00423 -0.03628 A11 A12 A13 A14 A15 1 -0.02448 0.04220 0.01758 0.03445 0.02130 A16 A17 A18 D1 D2 1 0.03711 0.04454 0.00113 0.13102 -0.11829 D3 D4 D5 D6 D7 1 0.13430 -0.11501 0.04104 -0.04249 0.02835 D8 D9 D10 D11 D12 1 -0.05517 0.02029 0.11359 0.24863 0.34194 D13 D14 D15 D16 1 0.06733 0.29656 -0.11997 0.10926 RFO step: Lambda0=6.002973318D-05 Lambda=-1.46119560D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.003 Iteration 1 RMS(Cart)= 0.04382048 RMS(Int)= 0.00085250 Iteration 2 RMS(Cart)= 0.00096795 RMS(Int)= 0.00016067 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00016067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61092 -0.01304 0.00000 0.03818 0.03827 2.64919 R2 2.63353 0.00362 0.00000 -0.01034 -0.01025 2.62327 R3 2.03072 -0.00029 0.00000 0.00053 0.00053 2.03124 R4 4.08844 0.00191 0.00000 0.08496 0.08447 4.17291 R5 4.55081 0.00165 0.00000 0.10652 0.10681 4.65762 R6 4.60073 0.00161 0.00000 0.06936 0.06963 4.67036 R7 2.02856 0.00040 0.00000 0.00055 0.00053 2.02909 R8 2.02113 -0.00013 0.00000 0.00028 0.00026 2.02139 R9 2.56287 0.01030 0.00000 -0.02312 -0.02312 2.53975 R10 5.64008 0.00126 0.00000 -0.05135 -0.05180 5.58829 R11 4.28516 -0.00099 0.00000 -0.08654 -0.08667 4.19849 R12 4.76710 -0.00052 0.00000 -0.08724 -0.08723 4.67987 R13 4.77159 -0.00067 0.00000 -0.05730 -0.05727 4.71432 R14 2.02937 -0.00046 0.00000 0.00204 0.00180 2.03117 R15 2.02205 0.00026 0.00000 0.00174 0.00175 2.02380 R16 2.03077 0.00013 0.00000 -0.00079 -0.00079 2.02998 R17 2.02803 -0.00040 0.00000 0.00156 0.00144 2.02946 R18 2.02323 -0.00067 0.00000 0.00158 0.00146 2.02469 R19 2.58873 0.00195 0.00000 -0.00366 -0.00344 2.58529 R20 4.94893 0.00033 0.00000 0.10038 0.10041 5.04934 R21 4.41495 0.00183 0.00000 0.07526 0.07531 4.49026 R22 2.02735 0.00077 0.00000 0.00119 0.00118 2.02854 R23 2.02054 0.00135 0.00000 0.00035 0.00033 2.02088 R24 5.15308 0.00087 0.00000 -0.09464 -0.09424 5.05884 R25 4.54789 0.00016 0.00000 -0.04796 -0.04799 4.49991 A1 2.11836 -0.00057 0.00000 -0.00298 -0.00296 2.11539 A2 2.07136 0.00039 0.00000 -0.00951 -0.00958 2.06177 A3 2.06970 0.00014 0.00000 0.00937 0.00930 2.07901 A4 2.09258 -0.00030 0.00000 -0.00125 -0.00124 2.09134 A5 2.11009 -0.00023 0.00000 -0.00435 -0.00434 2.10576 A6 2.00300 0.00030 0.00000 0.00447 0.00446 2.00747 A7 2.10477 -0.00015 0.00000 -0.00523 -0.00516 2.09961 A8 2.10927 0.00081 0.00000 0.00119 0.00100 2.11027 A9 2.00373 -0.00035 0.00000 -0.00654 -0.00674 1.99699 A10 2.12214 0.00086 0.00000 0.00402 0.00398 2.12612 A11 2.05926 -0.00037 0.00000 0.00145 0.00143 2.06069 A12 2.07756 -0.00041 0.00000 -0.00405 -0.00402 2.07354 A13 2.01392 -0.00087 0.00000 0.00001 -0.00007 2.01386 A14 2.09194 0.00044 0.00000 -0.00003 0.00010 2.09204 A15 2.09171 0.00042 0.00000 0.00065 0.00077 2.09249 A16 2.09831 -0.00043 0.00000 -0.00274 -0.00283 2.09548 A17 2.10143 -0.00010 0.00000 -0.00217 -0.00224 2.09919 A18 2.01168 0.00046 0.00000 -0.00425 -0.00436 2.00732 D1 -2.98870 -0.00047 0.00000 0.00202 0.00204 -2.98666 D2 0.58717 0.00009 0.00000 0.00394 0.00389 0.59106 D3 -0.08296 -0.00062 0.00000 -0.01198 -0.01195 -0.09491 D4 -2.79027 -0.00006 0.00000 -0.01006 -0.01010 -2.80037 D5 -0.04005 0.00038 0.00000 0.03496 0.03482 -0.00523 D6 2.86450 0.00072 0.00000 0.04122 0.04104 2.90553 D7 -2.94601 0.00051 0.00000 0.05142 0.05143 -2.89458 D8 -0.04146 0.00084 0.00000 0.05768 0.05765 0.01618 D9 3.00146 -0.00068 0.00000 0.00182 0.00149 3.00295 D10 0.09933 -0.00103 0.00000 -0.00524 -0.00550 0.09382 D11 -0.54050 0.00015 0.00000 -0.03063 -0.03066 -0.57116 D12 2.84055 -0.00019 0.00000 -0.03770 -0.03765 2.80290 D13 -0.04251 0.00032 0.00000 0.04506 0.04524 0.00273 D14 2.68247 0.00021 0.00000 0.01874 0.01900 2.70147 D15 -2.73169 0.00056 0.00000 0.04348 0.04324 -2.68845 D16 -0.00671 0.00045 0.00000 0.01716 0.01699 0.01028 Item Value Threshold Converged? Maximum Force 0.013039 0.000450 NO RMS Force 0.002335 0.000300 NO Maximum Displacement 0.126847 0.001800 NO RMS Displacement 0.043972 0.001200 NO Predicted change in Energy=-7.040799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213675 -0.102841 0.203285 2 6 0 -0.020646 -0.058964 1.584758 3 6 0 2.571499 0.146770 0.484193 4 6 0 1.498858 -0.002337 -0.311727 5 1 0 -0.580057 -0.446848 -0.434707 6 1 0 1.651619 -0.260260 -1.343274 7 6 0 1.210566 -1.744645 2.305020 8 1 0 1.045363 -1.443900 3.322674 9 1 0 0.505888 -2.451034 1.914651 10 6 0 2.465516 -1.664692 1.766189 11 1 0 3.283836 -1.304447 2.360228 12 1 0 2.743351 -2.297950 0.950462 13 1 0 3.563252 0.094528 0.073097 14 1 0 -0.998986 -0.280501 1.967776 15 1 0 2.502011 0.688759 1.405253 16 1 0 0.588181 0.547042 2.222165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401892 0.000000 3 C 2.387583 2.823612 0.000000 4 C 1.388176 2.430793 1.343979 0.000000 5 H 1.074889 2.131111 3.336026 2.129461 0.000000 6 H 2.117618 3.377923 2.086022 1.074220 2.416752 7 C 2.847210 2.208208 2.957195 3.156915 3.520897 8 H 3.495817 2.464706 3.593925 3.936068 4.213551 9 H 2.920304 2.471450 3.614076 3.455266 3.273456 10 C 3.154812 2.965178 2.221743 2.831181 3.950013 11 H 3.939816 3.615547 2.476481 3.467128 4.845287 12 H 3.431623 3.613179 2.494713 2.900296 4.048495 13 H 3.357912 3.892686 1.074850 2.102188 4.209272 14 H 2.148381 1.073746 3.889980 3.393042 2.444401 15 H 2.703301 2.637254 1.070949 2.105219 3.764864 16 H 2.153713 1.069673 2.667267 2.748046 3.067827 6 7 8 9 10 6 H 0.000000 7 C 3.963329 0.000000 8 H 4.851764 1.073945 0.000000 9 H 4.089775 1.071422 1.813252 0.000000 10 C 3.507651 1.368075 2.118544 2.116723 0.000000 11 H 4.179758 2.120205 2.440596 3.038124 1.073455 12 H 3.256575 2.119057 3.039729 2.441175 1.069401 13 H 2.405478 3.728159 4.389336 4.383912 2.677021 14 H 4.241364 2.671998 2.714518 2.641720 3.736227 15 H 3.029555 2.898080 3.216607 3.755302 2.381247 16 H 3.807229 2.376143 2.320341 3.014929 2.936676 11 12 13 14 15 11 H 0.000000 12 H 1.807377 0.000000 13 H 2.695583 2.676931 0.000000 14 H 4.420978 4.371511 4.954238 0.000000 15 H 2.344375 3.030760 1.803880 3.675986 0.000000 16 H 3.273167 3.788926 3.697879 1.807938 2.085707 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287161 0.718891 -0.297571 2 6 0 0.373039 1.438358 0.484763 3 6 0 0.480105 -1.383199 0.496423 4 6 0 1.316830 -0.668792 -0.275454 5 1 0 1.802338 1.240619 -1.083560 6 1 0 1.871568 -1.174812 -1.043673 7 6 0 -1.557858 0.634908 -0.223960 8 1 0 -2.072773 1.145427 0.568247 9 1 0 -1.470063 1.181072 -1.141535 10 6 0 -1.513383 -0.732377 -0.237458 11 1 0 -1.994361 -1.293755 0.540886 12 1 0 -1.381883 -1.258446 -1.159184 13 1 0 0.435274 -2.452949 0.401925 14 1 0 0.270197 2.498232 0.346842 15 1 0 0.150242 -1.008217 1.443793 16 1 0 0.074101 1.076099 1.445806 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4659624 3.6022299 2.3464043 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5452164230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.601419291 A.U. after 13 cycles Convg = 0.2833D-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 -0.013253637 -0.000188165 0.032756358 2 6 0.005770554 -0.000693936 -0.029915080 3 6 0.023277817 0.006115901 0.015442861 4 6 -0.015585795 -0.004611845 -0.017250886 5 1 0.000795337 0.000770701 -0.000235283 6 1 -0.000594261 -0.000248281 -0.000811185 7 6 -0.005740699 -0.001826979 0.001329152 8 1 -0.000076324 -0.000651510 -0.000058712 9 1 0.000237087 0.000002738 0.000895283 10 6 0.005075176 0.000719839 -0.000965050 11 1 -0.000003313 0.000265548 0.000217223 12 1 -0.000055883 -0.000621770 -0.001036368 13 1 -0.000176739 0.000067408 0.000253404 14 1 -0.000313764 0.000129056 -0.000493085 15 1 0.000565958 -0.000281353 0.000085291 16 1 0.000078487 0.001052649 -0.000213921 ------------------------------------------------------------------- Cartesian Forces: Max 0.032756358 RMS 0.008695554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031077141 RMS 0.005662376 Search for a saddle point. Step number 19 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 Eigenvalues --- -0.06315 -0.02218 0.00620 0.01326 0.01587 Eigenvalues --- 0.02041 0.02926 0.03413 0.03753 0.03941 Eigenvalues --- 0.04351 0.04466 0.05104 0.05260 0.06011 Eigenvalues --- 0.06636 0.07281 0.08438 0.12374 0.12762 Eigenvalues --- 0.13598 0.14044 0.16695 0.18017 0.18684 Eigenvalues --- 0.22673 0.22872 0.23534 0.24046 0.25560 Eigenvalues --- 0.28895 0.33000 0.33741 0.35807 0.36375 Eigenvalues --- 0.37338 0.37617 0.37838 0.40274 0.43861 Eigenvalues --- 0.50527 0.551631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13758 0.25069 0.00033 0.39684 0.17260 R6 R7 R8 R9 R10 1 0.09279 -0.01487 -0.01875 -0.11871 0.04483 R11 R12 R13 R14 R15 1 0.31782 0.09479 0.21993 -0.00542 -0.01224 R16 R17 R18 R19 R20 1 -0.00303 -0.01878 -0.01423 -0.14396 0.20154 R21 R22 R23 R24 R25 1 0.18711 -0.01538 -0.01959 0.20144 0.01848 A1 A2 A3 A4 A5 1 0.00680 0.03383 -0.03908 0.03506 0.06311 A6 A7 A8 A9 A10 1 -0.00510 0.03689 0.05035 -0.00273 -0.03519 A11 A12 A13 A14 A15 1 -0.04376 0.05846 0.01734 0.03261 0.02259 A16 A17 A18 D1 D2 1 0.03998 0.04514 0.00312 0.12999 -0.11356 D3 D4 D5 D6 D7 1 0.13149 -0.11206 0.04079 -0.05349 0.02901 D8 D9 D10 D11 D12 1 -0.06527 0.01349 0.12160 0.24035 0.34846 D13 D14 D15 D16 1 0.07143 0.30007 -0.11486 0.11378 RFO step: Lambda0=6.053045172D-05 Lambda=-2.27936045D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.054 Iteration 1 RMS(Cart)= 0.03718023 RMS(Int)= 0.00095454 Iteration 2 RMS(Cart)= 0.00090115 RMS(Int)= 0.00049746 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00049746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64919 -0.03108 0.00000 -0.01722 -0.01716 2.63204 R2 2.62327 0.00697 0.00000 0.00950 0.00962 2.63289 R3 2.03124 -0.00069 0.00000 0.00039 0.00039 2.03163 R4 4.17291 0.00123 0.00000 0.02070 0.02045 4.19336 R5 4.65762 -0.00041 0.00000 0.00708 0.00719 4.66480 R6 4.67036 0.00038 0.00000 -0.00577 -0.00538 4.66499 R7 2.02909 0.00054 0.00000 -0.00040 -0.00042 2.02867 R8 2.02139 0.00010 0.00000 0.00601 0.00619 2.02758 R9 2.53975 0.02837 0.00000 0.02395 0.02401 2.56377 R10 5.58829 0.00050 0.00000 -0.04772 -0.04770 5.54059 R11 4.19849 -0.00207 0.00000 -0.08935 -0.08941 4.10907 R12 4.67987 0.00012 0.00000 -0.13170 -0.13156 4.54831 R13 4.71432 -0.00066 0.00000 -0.08601 -0.08615 4.62818 R14 2.03117 -0.00119 0.00000 0.00403 0.00419 2.03536 R15 2.02380 -0.00059 0.00000 -0.00833 -0.00850 2.01530 R16 2.02998 0.00075 0.00000 -0.00043 -0.00043 2.02955 R17 2.02946 -0.00004 0.00000 0.00163 0.00158 2.03104 R18 2.02469 -0.00066 0.00000 -0.00456 -0.00473 2.01996 R19 2.58529 0.00585 0.00000 0.00732 0.00718 2.59247 R20 5.04934 -0.00077 0.00000 0.01411 0.01413 5.06347 R21 4.49026 0.00110 0.00000 -0.02773 -0.02822 4.46204 R22 2.02854 0.00015 0.00000 -0.00284 -0.00290 2.02564 R23 2.02088 0.00145 0.00000 0.00424 0.00431 2.02518 R24 5.05884 0.00157 0.00000 -0.08110 -0.08137 4.97747 R25 4.49991 0.00133 0.00000 -0.10029 -0.09982 4.40009 A1 2.11539 0.00012 0.00000 -0.00190 -0.00168 2.11372 A2 2.06177 0.00055 0.00000 0.00223 0.00217 2.06394 A3 2.07901 -0.00057 0.00000 0.00233 0.00213 2.08114 A4 2.09134 -0.00096 0.00000 0.00295 0.00296 2.09430 A5 2.10576 -0.00006 0.00000 -0.00507 -0.00526 2.10050 A6 2.00747 0.00067 0.00000 0.00597 0.00596 2.01343 A7 2.09961 0.00067 0.00000 -0.00526 -0.00543 2.09419 A8 2.11027 0.00105 0.00000 0.00464 0.00484 2.11512 A9 1.99699 -0.00075 0.00000 -0.00213 -0.00212 1.99487 A10 2.12612 0.00128 0.00000 0.00594 0.00530 2.13142 A11 2.06069 -0.00134 0.00000 -0.06107 -0.06170 1.99899 A12 2.07354 0.00020 0.00000 0.03881 0.03726 2.11079 A13 2.01386 -0.00058 0.00000 0.00258 0.00238 2.01623 A14 2.09204 -0.00036 0.00000 0.00219 0.00208 2.09412 A15 2.09249 0.00063 0.00000 0.00623 0.00631 2.09880 A16 2.09548 0.00008 0.00000 0.00448 0.00454 2.10002 A17 2.09919 -0.00064 0.00000 -0.00054 -0.00068 2.09851 A18 2.00732 0.00045 0.00000 0.00254 0.00249 2.00981 D1 -2.98666 -0.00100 0.00000 0.02142 0.02137 -2.96530 D2 0.59106 -0.00023 0.00000 0.00982 0.01014 0.60120 D3 -0.09491 -0.00066 0.00000 0.03383 0.03391 -0.06100 D4 -2.80037 0.00010 0.00000 0.02223 0.02269 -2.77768 D5 -0.00523 -0.00067 0.00000 0.01043 0.00971 0.00448 D6 2.90553 0.00010 0.00000 -0.06595 -0.06442 2.84111 D7 -2.89458 -0.00117 0.00000 -0.00208 -0.00295 -2.89753 D8 0.01618 -0.00040 0.00000 -0.07846 -0.07708 -0.06090 D9 3.00295 -0.00084 0.00000 -0.00400 -0.00479 2.99815 D10 0.09382 -0.00142 0.00000 0.08570 0.08684 0.18066 D11 -0.57116 0.00159 0.00000 -0.01194 -0.01253 -0.58369 D12 2.80290 0.00101 0.00000 0.07777 0.07910 2.88200 D13 0.00273 -0.00062 0.00000 0.03162 0.03172 0.03445 D14 2.70147 -0.00078 0.00000 0.04898 0.04911 2.75057 D15 -2.68845 0.00028 0.00000 0.00340 0.00307 -2.68538 D16 0.01028 0.00012 0.00000 0.02076 0.02046 0.03074 Item Value Threshold Converged? Maximum Force 0.031077 0.000450 NO RMS Force 0.005662 0.000300 NO Maximum Displacement 0.079240 0.001800 NO RMS Displacement 0.037049 0.001200 NO Predicted change in Energy=-2.226899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208624 -0.089691 0.196748 2 6 0 -0.038547 -0.071472 1.567334 3 6 0 2.584331 0.130935 0.511762 4 6 0 1.505351 0.013613 -0.302264 5 1 0 -0.582863 -0.404917 -0.459002 6 1 0 1.615942 -0.297192 -1.324333 7 6 0 1.222673 -1.736917 2.315471 8 1 0 1.067757 -1.404668 3.325802 9 1 0 0.512270 -2.447188 1.950195 10 6 0 2.469643 -1.653001 1.749725 11 1 0 3.299449 -1.286480 2.320777 12 1 0 2.729037 -2.279602 0.919917 13 1 0 3.577990 0.075412 0.099900 14 1 0 -1.015977 -0.313262 1.939661 15 1 0 2.522258 0.654006 1.439048 16 1 0 0.565989 0.529102 2.219302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392813 0.000000 3 C 2.406635 2.834553 0.000000 4 C 1.393265 2.426161 1.356687 0.000000 5 H 1.075095 2.124500 3.355688 2.135503 0.000000 6 H 2.082616 3.339165 2.119508 1.073991 2.365407 7 C 2.868908 2.219029 2.931953 3.161771 3.568177 8 H 3.501179 2.468508 3.546392 3.919933 4.248387 9 H 2.953738 2.468604 3.606833 3.480707 3.342816 10 C 3.157195 2.970777 2.174427 2.813915 3.969129 11 H 3.936623 3.631272 2.406863 3.433565 4.855581 12 H 3.416309 3.599238 2.449126 2.872276 4.047783 13 H 3.374798 3.905672 1.077066 2.112199 4.225611 14 H 2.141816 1.073526 3.898516 3.389715 2.439175 15 H 2.729339 2.664676 1.066449 2.115743 3.790209 16 H 2.145073 1.072947 2.673562 2.739786 3.060321 6 7 8 9 10 6 H 0.000000 7 C 3.933909 0.000000 8 H 4.811524 1.074782 0.000000 9 H 4.069779 1.068917 1.813204 0.000000 10 C 3.466533 1.371876 2.123905 2.121845 0.000000 11 H 4.135179 2.125069 2.450406 3.041864 1.071921 12 H 3.194618 2.123962 3.051827 2.450227 1.071679 13 H 2.452938 3.706860 4.347223 4.380153 2.633964 14 H 4.192960 2.679474 2.730294 2.624746 3.739054 15 H 3.059813 2.858942 3.148579 3.730780 2.328426 16 H 3.787151 2.361212 2.283764 2.988913 2.933594 11 12 13 14 15 11 H 0.000000 12 H 1.809439 0.000000 13 H 2.620044 2.634244 0.000000 14 H 4.440192 4.351035 4.963902 0.000000 15 H 2.268690 2.986354 1.800738 3.702070 0.000000 16 H 3.283053 3.775712 3.710775 1.813944 2.109831 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.351065 0.628315 -0.283136 2 6 0 0.483619 1.416942 0.468884 3 6 0 0.343086 -1.414009 0.494544 4 6 0 1.267265 -0.762139 -0.254829 5 1 0 1.935524 1.103693 -1.050112 6 1 0 1.767286 -1.255662 -1.067153 7 6 0 -1.514934 0.739445 -0.217317 8 1 0 -1.976918 1.266260 0.597664 9 1 0 -1.400860 1.298359 -1.121300 10 6 0 -1.543623 -0.631708 -0.251422 11 1 0 -2.052440 -1.181595 0.515223 12 1 0 -1.423583 -1.151031 -1.181148 13 1 0 0.220405 -2.479080 0.391377 14 1 0 0.452851 2.478770 0.313859 15 1 0 0.016844 -1.023451 1.431744 16 1 0 0.142024 1.082662 1.429501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4662613 3.6240626 2.3444184 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6415221190 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.601158552 A.U. after 13 cycles Convg = 0.4341D-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 -0.006282610 0.000784371 0.027645999 2 6 0.007252682 0.001662417 -0.019317767 3 6 0.013889005 0.002903719 0.002961947 4 6 -0.018058144 -0.009208277 -0.009755602 5 1 0.001904868 -0.000590032 -0.000444674 6 1 0.007154496 0.004578622 -0.001862743 7 6 -0.004110308 0.001920448 0.000431168 8 1 0.000819873 -0.002252462 -0.000289229 9 1 -0.000329046 -0.001655176 0.000183285 10 6 0.002528188 -0.000409441 -0.003994716 11 1 0.000689158 -0.001486998 0.001948381 12 1 -0.000162565 -0.001681270 0.002002749 13 1 -0.001636912 -0.000585206 0.000855554 14 1 -0.000455302 0.001083132 0.000102593 15 1 -0.000989923 0.004776955 0.000839311 16 1 -0.002213461 0.000159197 -0.001306255 ------------------------------------------------------------------- Cartesian Forces: Max 0.027645999 RMS 0.006662263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021285225 RMS 0.003879517 Search for a saddle point. Step number 20 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 Eigenvalues --- -0.06359 -0.00295 0.00673 0.01395 0.01586 Eigenvalues --- 0.02111 0.02887 0.03393 0.03753 0.03934 Eigenvalues --- 0.04354 0.04492 0.05120 0.05818 0.06155 Eigenvalues --- 0.06609 0.08062 0.08951 0.12408 0.13034 Eigenvalues --- 0.13563 0.14038 0.16655 0.18042 0.18703 Eigenvalues --- 0.22694 0.22859 0.23528 0.24258 0.25578 Eigenvalues --- 0.28809 0.33012 0.33741 0.35828 0.36363 Eigenvalues --- 0.37322 0.37640 0.37841 0.40304 0.43847 Eigenvalues --- 0.50890 0.554271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13312 0.24704 0.00051 0.38706 0.17689 R6 R7 R8 R9 R10 1 0.10351 -0.01492 -0.01669 -0.11844 0.07174 R11 R12 R13 R14 R15 1 0.35557 0.15424 0.25663 -0.00463 -0.01232 R16 R17 R18 R19 R20 1 -0.00308 -0.01832 -0.01473 -0.14407 0.19750 R21 R22 R23 R24 R25 1 0.19953 -0.01417 -0.01862 0.23575 0.06909 A1 A2 A3 A4 A5 1 0.00788 0.03452 -0.04259 0.03437 0.06027 A6 A7 A8 A9 A10 1 -0.00821 0.03356 0.05321 -0.00178 -0.03396 A11 A12 A13 A14 A15 1 -0.03953 0.05636 0.01287 0.02894 0.02039 A16 A17 A18 D1 D2 1 0.03593 0.04263 0.00097 0.11734 -0.11364 D3 D4 D5 D6 D7 1 0.11075 -0.12023 0.03592 -0.01443 0.03221 D8 D9 D10 D11 D12 1 -0.01813 0.00757 0.07871 0.23162 0.30276 D13 D14 D15 D16 1 0.05969 0.27488 -0.11192 0.10327 RFO step: Lambda0=1.056383640D-05 Lambda=-4.70024703D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.352 Iteration 1 RMS(Cart)= 0.06280462 RMS(Int)= 0.00193755 Iteration 2 RMS(Cart)= 0.00250917 RMS(Int)= 0.00042824 Iteration 3 RMS(Cart)= 0.00000391 RMS(Int)= 0.00042823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63204 -0.02129 0.00000 -0.01953 -0.01927 2.61276 R2 2.63289 0.00293 0.00000 -0.00631 -0.00603 2.62686 R3 2.03163 -0.00096 0.00000 0.00008 0.00008 2.03172 R4 4.19336 -0.00166 0.00000 -0.01473 -0.01563 4.17773 R5 4.66480 0.00005 0.00000 -0.00795 -0.00727 4.65753 R6 4.66499 0.00067 0.00000 0.03181 0.03231 4.69730 R7 2.02867 0.00105 0.00000 -0.00174 -0.00163 2.02704 R8 2.02758 -0.00308 0.00000 0.00790 0.00780 2.03538 R9 2.56377 0.01291 0.00000 0.01686 0.01691 2.58068 R10 5.54059 -0.00045 0.00000 0.08107 0.08006 5.62065 R11 4.10907 -0.00206 0.00000 0.07432 0.07399 4.18306 R12 4.54831 0.00172 0.00000 0.11838 0.11841 4.66672 R13 4.62818 0.00020 0.00000 0.04918 0.04940 4.67758 R14 2.03536 -0.00211 0.00000 0.00401 0.00353 2.03888 R15 2.01530 0.00153 0.00000 -0.00539 -0.00531 2.00998 R16 2.02955 0.00118 0.00000 0.00039 0.00039 2.02994 R17 2.03104 -0.00111 0.00000 0.00189 0.00159 2.03263 R18 2.01996 0.00096 0.00000 -0.00352 -0.00375 2.01621 R19 2.59247 0.00298 0.00000 0.00231 0.00274 2.59521 R20 5.06347 -0.00143 0.00000 -0.00956 -0.00975 5.05372 R21 4.46204 0.00316 0.00000 0.01018 0.01045 4.47250 R22 2.02564 0.00033 0.00000 0.00179 0.00177 2.02741 R23 2.02518 -0.00070 0.00000 0.00457 0.00447 2.02965 R24 4.97747 0.00051 0.00000 0.07283 0.07365 5.05112 R25 4.40009 0.00434 0.00000 0.09648 0.09627 4.49636 A1 2.11372 0.00248 0.00000 0.00035 0.00072 2.11444 A2 2.06394 0.00030 0.00000 0.01312 0.01287 2.07681 A3 2.08114 -0.00250 0.00000 -0.01387 -0.01399 2.06714 A4 2.09430 -0.00102 0.00000 0.00644 0.00629 2.10060 A5 2.10050 0.00109 0.00000 -0.00893 -0.00884 2.09166 A6 2.01343 -0.00033 0.00000 -0.00380 -0.00382 2.00961 A7 2.09419 0.00104 0.00000 -0.01485 -0.01442 2.07977 A8 2.11512 -0.00125 0.00000 0.01314 0.01297 2.12808 A9 1.99487 0.00060 0.00000 -0.00154 -0.00164 1.99322 A10 2.13142 -0.00180 0.00000 0.00909 0.00853 2.13995 A11 1.99899 0.00857 0.00000 -0.02448 -0.02547 1.97352 A12 2.11079 -0.00595 0.00000 0.03370 0.03317 2.14397 A13 2.01623 -0.00019 0.00000 -0.00446 -0.00472 2.01151 A14 2.09412 -0.00057 0.00000 -0.00522 -0.00499 2.08913 A15 2.09880 -0.00007 0.00000 0.00045 0.00057 2.09937 A16 2.10002 -0.00028 0.00000 -0.00697 -0.00709 2.09294 A17 2.09851 -0.00123 0.00000 -0.00507 -0.00504 2.09347 A18 2.00981 0.00047 0.00000 0.00269 0.00254 2.01235 D1 -2.96530 -0.00240 0.00000 -0.02954 -0.02959 -2.99489 D2 0.60120 -0.00164 0.00000 -0.01171 -0.01187 0.58933 D3 -0.06100 -0.00137 0.00000 -0.03324 -0.03342 -0.09442 D4 -2.77768 -0.00061 0.00000 -0.01541 -0.01570 -2.79338 D5 0.00448 0.00022 0.00000 -0.01687 -0.01670 -0.01222 D6 2.84111 0.00215 0.00000 0.05332 0.05241 2.89353 D7 -2.89753 -0.00120 0.00000 -0.01674 -0.01646 -2.91399 D8 -0.06090 0.00073 0.00000 0.05344 0.05265 -0.00824 D9 2.99815 0.00145 0.00000 -0.02725 -0.02730 2.97085 D10 0.18066 -0.00313 0.00000 -0.09161 -0.09267 0.08799 D11 -0.58369 0.00264 0.00000 -0.03631 -0.03595 -0.61965 D12 2.88200 -0.00193 0.00000 -0.10068 -0.10132 2.78068 D13 0.03445 -0.00047 0.00000 -0.05359 -0.05317 -0.01872 D14 2.75057 -0.00317 0.00000 -0.07822 -0.07755 2.67303 D15 -2.68538 0.00182 0.00000 -0.02751 -0.02803 -2.71341 D16 0.03074 -0.00088 0.00000 -0.05213 -0.05241 -0.02167 Item Value Threshold Converged? Maximum Force 0.021285 0.000450 NO RMS Force 0.003880 0.000300 NO Maximum Displacement 0.179878 0.001800 NO RMS Displacement 0.064152 0.001200 NO Predicted change in Energy=-1.563280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204224 -0.090717 0.210424 2 6 0 -0.020923 -0.069491 1.574419 3 6 0 2.594954 0.138560 0.484634 4 6 0 1.490610 0.005185 -0.307574 5 1 0 -0.589124 -0.404432 -0.443874 6 1 0 1.547591 -0.264536 -1.345794 7 6 0 1.200974 -1.764714 2.295973 8 1 0 0.999497 -1.485130 3.314896 9 1 0 0.524739 -2.475629 1.876862 10 6 0 2.473854 -1.641036 1.795475 11 1 0 3.257198 -1.250661 2.415964 12 1 0 2.798013 -2.275653 0.991886 13 1 0 3.574282 0.048642 0.040873 14 1 0 -0.997521 -0.278219 1.965949 15 1 0 2.575175 0.700867 1.387266 16 1 0 0.610383 0.525644 2.212663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382614 0.000000 3 C 2.417303 2.841431 0.000000 4 C 1.390075 2.414995 1.365635 0.000000 5 H 1.075139 2.123333 3.360851 2.124066 0.000000 6 H 2.063168 3.320530 2.147073 1.074196 2.323485 7 C 2.853995 2.210758 2.974321 3.161469 3.544231 8 H 3.494938 2.464661 3.632112 3.947723 4.221371 9 H 2.927037 2.485703 3.613596 3.443705 3.303991 10 C 3.172869 2.956778 2.213579 2.845985 3.990703 11 H 3.940879 3.584612 2.469522 3.480753 4.867132 12 H 3.480283 3.626692 2.475270 2.932596 4.127417 13 H 3.377198 3.910399 1.078931 2.113053 4.215947 14 H 2.135700 1.072664 3.908181 3.382310 2.447440 15 H 2.762783 2.714443 1.063638 2.129022 3.819365 16 H 2.133970 1.077074 2.659783 2.719793 3.059583 6 7 8 9 10 6 H 0.000000 7 C 3.953877 0.000000 8 H 4.848947 1.075623 0.000000 9 H 4.039885 1.066934 1.809538 0.000000 10 C 3.552504 1.373324 2.122893 2.121844 0.000000 11 H 4.248060 2.122901 2.441366 3.042616 1.072859 12 H 3.327595 2.124203 3.042362 2.447642 1.074046 13 H 2.475561 3.742503 4.438604 4.363773 2.672936 14 H 4.176772 2.674315 2.695250 2.674663 3.733200 15 H 3.075313 2.965344 3.313170 3.812364 2.379372 16 H 3.763690 2.366744 2.325841 3.021215 2.888092 11 12 13 14 15 11 H 0.000000 12 H 1.813686 0.000000 13 H 2.725764 2.628567 0.000000 14 H 4.387572 4.398252 4.971332 0.000000 15 H 2.309077 3.010922 1.798997 3.749352 0.000000 16 H 3.194092 3.758097 3.705254 1.814502 2.138315 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.314319 -0.697750 -0.272046 2 6 0 -0.413380 -1.416929 0.491311 3 6 0 -0.428490 1.424403 0.473020 4 6 0 -1.304921 0.692288 -0.275868 5 1 0 -1.876260 -1.208054 -1.033450 6 1 0 -1.879278 1.114979 -1.079201 7 6 0 1.539522 -0.687217 -0.244315 8 1 0 2.044256 -1.235363 0.531407 9 1 0 1.424964 -1.207660 -1.168633 10 6 0 1.540471 0.685857 -0.218121 11 1 0 2.028819 1.205399 0.583514 12 1 0 1.445538 1.239643 -1.133480 13 1 0 -0.360352 2.488964 0.311277 14 1 0 -0.340944 -2.481792 0.384421 15 1 0 -0.113824 1.109056 1.438871 16 1 0 -0.086222 -1.029080 1.441379 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4551402 3.5891872 2.3282599 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1202278961 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.601544628 A.U. after 14 cycles Convg = 0.4882D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005560146 0.000047500 0.020962652 2 6 0.006537880 0.004296595 -0.008695546 3 6 0.008682872 -0.003316356 -0.008693575 4 6 -0.012222835 -0.002624616 -0.005974861 5 1 0.000631622 0.000036004 0.000609825 6 1 0.012389190 0.000990523 -0.000468544 7 6 -0.000824984 0.003641801 0.002305944 8 1 0.000099836 -0.000535434 -0.001375600 9 1 -0.001326654 -0.002541149 -0.001044831 10 6 0.001773677 -0.002112624 -0.004445948 11 1 0.000441892 -0.000756869 0.000692459 12 1 -0.000507944 0.001323616 0.001942661 13 1 -0.002341112 0.000643438 0.001667913 14 1 -0.000916321 -0.000024217 0.000375190 15 1 -0.002867516 0.002876914 0.004470362 16 1 -0.003989455 -0.001945127 -0.002328099 ------------------------------------------------------------------- Cartesian Forces: Max 0.020962652 RMS 0.005109249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014425768 RMS 0.003435102 Search for a saddle point. Step number 21 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 Eigenvalues --- -0.06033 -0.00168 0.00883 0.01600 0.02004 Eigenvalues --- 0.02212 0.02905 0.03367 0.03763 0.03952 Eigenvalues --- 0.04356 0.04549 0.05123 0.06001 0.06632 Eigenvalues --- 0.06833 0.08412 0.10398 0.12474 0.13595 Eigenvalues --- 0.14024 0.14586 0.16715 0.18217 0.18758 Eigenvalues --- 0.22830 0.23383 0.23969 0.25193 0.26257 Eigenvalues --- 0.29021 0.33776 0.34018 0.35884 0.36575 Eigenvalues --- 0.37342 0.37694 0.37921 0.40373 0.43894 Eigenvalues --- 0.52711 0.563801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13304 0.22450 0.00117 0.38167 0.15696 R6 R7 R8 R9 R10 1 0.10428 -0.01957 -0.00535 -0.11233 0.09369 R11 R12 R13 R14 R15 1 0.37698 0.18666 0.26338 0.00121 -0.02523 R16 R17 R18 R19 R20 1 -0.00135 -0.01549 -0.02242 -0.15423 0.19335 R21 R22 R23 R24 R25 1 0.18816 -0.01479 -0.01258 0.25617 0.08579 A1 A2 A3 A4 A5 1 0.00507 0.04602 -0.04994 0.04424 0.04802 A6 A7 A8 A9 A10 1 -0.00331 0.02259 0.07061 -0.00639 -0.02222 A11 A12 A13 A14 A15 1 -0.08694 0.09828 0.01325 0.02542 0.02675 A16 A17 A18 D1 D2 1 0.03941 0.03938 0.00471 0.11139 -0.11697 D3 D4 D5 D6 D7 1 0.11012 -0.11823 0.02127 -0.01457 0.00968 D8 D9 D10 D11 D12 1 -0.02617 -0.00140 0.06466 0.22121 0.28728 D13 D14 D15 D16 1 0.03337 0.24467 -0.13612 0.07518 RFO step: Lambda0=1.954817875D-06 Lambda=-3.32420622D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05580008 RMS(Int)= 0.00185621 Iteration 2 RMS(Cart)= 0.00199744 RMS(Int)= 0.00028340 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00028339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61276 -0.01136 0.00000 -0.01987 -0.01971 2.59305 R2 2.62686 0.00748 0.00000 0.00551 0.00565 2.63251 R3 2.03172 -0.00085 0.00000 -0.00099 -0.00099 2.03073 R4 4.17773 -0.00156 0.00000 -0.04285 -0.04330 4.13443 R5 4.65753 -0.00034 0.00000 -0.01615 -0.01580 4.64173 R6 4.69730 -0.00050 0.00000 -0.05063 -0.05016 4.64714 R7 2.02704 0.00123 0.00000 0.00275 0.00277 2.02981 R8 2.03538 -0.00567 0.00000 -0.00964 -0.00957 2.02580 R9 2.58068 0.00103 0.00000 0.01597 0.01596 2.59663 R10 5.62065 -0.00075 0.00000 -0.01991 -0.02059 5.60006 R11 4.18306 -0.00126 0.00000 0.01049 0.01027 4.19332 R12 4.66672 -0.00001 0.00000 0.02195 0.02196 4.68868 R13 4.67758 -0.00017 0.00000 0.04704 0.04694 4.72452 R14 2.03888 -0.00251 0.00000 -0.00753 -0.00788 2.03100 R15 2.00998 0.00430 0.00000 0.01219 0.01211 2.02209 R16 2.02994 0.00086 0.00000 0.00004 0.00004 2.02998 R17 2.03263 -0.00131 0.00000 -0.00200 -0.00216 2.03047 R18 2.01621 0.00317 0.00000 0.00624 0.00603 2.02224 R19 2.59521 0.00180 0.00000 0.00931 0.00965 2.60485 R20 5.05372 -0.00043 0.00000 -0.05331 -0.05334 5.00038 R21 4.47250 0.00239 0.00000 0.00702 0.00685 4.47935 R22 2.02741 0.00045 0.00000 0.00251 0.00250 2.02991 R23 2.02965 -0.00231 0.00000 -0.00407 -0.00403 2.02562 R24 5.05112 -0.00060 0.00000 0.03168 0.03227 5.08339 R25 4.49636 0.00287 0.00000 0.01480 0.01500 4.51136 A1 2.11444 0.00291 0.00000 0.00235 0.00250 2.11694 A2 2.07681 -0.00136 0.00000 -0.00402 -0.00411 2.07270 A3 2.06714 -0.00123 0.00000 -0.00009 -0.00019 2.06695 A4 2.10060 -0.00088 0.00000 -0.00878 -0.00880 2.09180 A5 2.09166 0.00192 0.00000 0.01376 0.01370 2.10536 A6 2.00961 -0.00071 0.00000 -0.00833 -0.00832 2.00129 A7 2.07977 0.00212 0.00000 0.01309 0.01338 2.09315 A8 2.12808 -0.00302 0.00000 -0.01787 -0.01787 2.11021 A9 1.99322 0.00138 0.00000 0.00919 0.00912 2.00234 A10 2.13995 -0.00313 0.00000 -0.01740 -0.01748 2.12247 A11 1.97352 0.01443 0.00000 0.09133 0.09137 2.06489 A12 2.14397 -0.01112 0.00000 -0.06881 -0.06897 2.07500 A13 2.01151 0.00020 0.00000 -0.00208 -0.00227 2.00924 A14 2.08913 0.00037 0.00000 -0.00085 -0.00077 2.08836 A15 2.09937 -0.00112 0.00000 -0.00544 -0.00527 2.09410 A16 2.09294 -0.00043 0.00000 -0.00171 -0.00169 2.09124 A17 2.09347 0.00008 0.00000 0.00024 0.00017 2.09364 A18 2.01235 -0.00011 0.00000 -0.00149 -0.00149 2.01086 D1 -2.99489 -0.00096 0.00000 -0.00256 -0.00257 -2.99745 D2 0.58933 -0.00163 0.00000 0.00809 0.00824 0.59757 D3 -0.09442 0.00036 0.00000 -0.01103 -0.01107 -0.10549 D4 -2.79338 -0.00032 0.00000 -0.00038 -0.00027 -2.79365 D5 -0.01222 0.00165 0.00000 0.01263 0.01219 -0.00003 D6 2.89353 0.00110 0.00000 0.02728 0.02768 2.92121 D7 -2.91399 0.00036 0.00000 0.02159 0.02120 -2.89279 D8 -0.00824 -0.00019 0.00000 0.03624 0.03669 0.02844 D9 2.97085 0.00238 0.00000 0.03384 0.03292 3.00376 D10 0.08799 -0.00054 0.00000 -0.00435 -0.00423 0.08376 D11 -0.61965 0.00400 0.00000 0.04779 0.04744 -0.57220 D12 2.78068 0.00107 0.00000 0.00960 0.01030 2.79098 D13 -0.01872 0.00021 0.00000 0.04068 0.04100 0.02229 D14 2.67303 -0.00097 0.00000 0.03285 0.03311 2.70613 D15 -2.71341 0.00155 0.00000 0.06244 0.06211 -2.65130 D16 -0.02167 0.00036 0.00000 0.05461 0.05421 0.03254 Item Value Threshold Converged? Maximum Force 0.014426 0.000450 NO RMS Force 0.003435 0.000300 NO Maximum Displacement 0.171948 0.001800 NO RMS Displacement 0.056550 0.001200 NO Predicted change in Energy=-1.734447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206438 -0.115985 0.217296 2 6 0 -0.013734 -0.068477 1.570869 3 6 0 2.590314 0.156726 0.496552 4 6 0 1.490553 -0.004883 -0.311225 5 1 0 -0.581303 -0.469359 -0.422539 6 1 0 1.638582 -0.251644 -1.346186 7 6 0 1.198767 -1.735958 2.302995 8 1 0 1.039404 -1.432393 3.321308 9 1 0 0.494760 -2.448170 1.925773 10 6 0 2.463506 -1.663307 1.759648 11 1 0 3.285154 -1.323671 2.362483 12 1 0 2.731181 -2.299754 0.939719 13 1 0 3.577395 0.112357 0.073693 14 1 0 -0.989746 -0.288271 1.961828 15 1 0 2.521533 0.698533 1.416722 16 1 0 0.591121 0.552936 2.201105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372185 0.000000 3 C 2.415620 2.825940 0.000000 4 C 1.393065 2.410229 1.374079 0.000000 5 H 1.074616 2.111046 3.360932 2.126198 0.000000 6 H 2.124598 3.357515 2.113821 1.074219 2.414211 7 C 2.821200 2.187844 2.963426 3.148954 3.493059 8 H 3.472989 2.456299 3.593030 3.928946 4.191720 9 H 2.905359 2.459159 3.635863 3.459106 3.253948 10 C 3.141243 2.952259 2.219012 2.825867 3.931706 11 H 3.941931 3.617296 2.481145 3.479728 4.841042 12 H 3.415417 3.593259 2.500107 2.893173 4.022269 13 H 3.381733 3.894925 1.074760 2.125280 4.228406 14 H 2.122247 1.074132 3.893827 3.376236 2.425866 15 H 2.731616 2.653233 1.070046 2.131553 3.791365 16 H 2.128599 1.072009 2.656926 2.726160 3.050111 6 7 8 9 10 6 H 0.000000 7 C 3.963982 0.000000 8 H 4.851667 1.074480 0.000000 9 H 4.103507 1.070125 1.809961 0.000000 10 C 3.509914 1.378430 2.126068 2.125927 0.000000 11 H 4.196983 2.127565 2.444291 3.039985 1.074183 12 H 3.257896 2.127130 3.047358 2.448655 1.071914 13 H 2.430545 3.747523 4.401664 4.414650 2.690014 14 H 4.225211 2.646089 2.697157 2.621112 3.722439 15 H 3.052228 2.908942 3.219472 3.777391 2.387311 16 H 3.785208 2.370370 2.323218 3.015250 2.934696 11 12 13 14 15 11 H 0.000000 12 H 1.812149 0.000000 13 H 2.717745 2.698955 0.000000 14 H 4.416713 4.351560 4.958260 0.000000 15 H 2.359426 3.043224 1.806149 3.687819 0.000000 16 H 3.287173 3.782697 3.692943 1.806661 2.088767 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272161 0.734035 -0.291800 2 6 0 0.375866 1.421064 0.487646 3 6 0 0.471025 -1.403250 0.499030 4 6 0 1.318198 -0.658255 -0.285429 5 1 0 1.781736 1.259133 -1.078823 6 1 0 1.884009 -1.152773 -1.053058 7 6 0 -1.546607 0.646974 -0.213456 8 1 0 -2.062567 1.142896 0.588015 9 1 0 -1.471535 1.208246 -1.121479 10 6 0 -1.506522 -0.730396 -0.249695 11 1 0 -2.007924 -1.299567 0.510903 12 1 0 -1.370145 -1.237505 -1.184169 13 1 0 0.440919 -2.472111 0.390682 14 1 0 0.267749 2.483074 0.368464 15 1 0 0.140978 -1.040308 1.449998 16 1 0 0.092050 1.047885 1.451694 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4451607 3.6290918 2.3555554 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5393012547 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.603108087 A.U. after 14 cycles Convg = 0.4470D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000936347 -0.001388793 0.000704743 2 6 0.001273631 0.000407911 0.000752617 3 6 -0.002376525 -0.002826071 -0.000637384 4 6 0.001445001 0.001445612 0.001066263 5 1 0.000119771 0.000832123 -0.000415254 6 1 0.000242574 -0.000531342 -0.000008243 7 6 -0.000219578 0.001091583 -0.000329974 8 1 0.000586533 -0.001135856 -0.000078903 9 1 -0.000054546 -0.000697510 -0.000140985 10 6 -0.000025940 0.001627806 -0.001411078 11 1 -0.000360888 0.000140983 -0.000329538 12 1 -0.000124643 0.000133574 0.001014982 13 1 -0.000390342 -0.000078502 0.000141004 14 1 -0.000105172 0.000135697 0.000185934 15 1 -0.000052735 0.000701100 0.000134138 16 1 -0.000893487 0.000141685 -0.000648320 ------------------------------------------------------------------- Cartesian Forces: Max 0.002826071 RMS 0.000886106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003048986 RMS 0.000614980 Search for a saddle point. Step number 22 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 Eigenvalues --- -0.06522 0.00637 0.00891 0.01639 0.02110 Eigenvalues --- 0.02268 0.02823 0.03405 0.03749 0.03946 Eigenvalues --- 0.04364 0.04456 0.05113 0.05998 0.06552 Eigenvalues --- 0.07035 0.08442 0.10478 0.12425 0.13623 Eigenvalues --- 0.14038 0.14546 0.16711 0.18192 0.18749 Eigenvalues --- 0.22890 0.23403 0.23931 0.25377 0.26329 Eigenvalues --- 0.29119 0.33902 0.34009 0.35867 0.36600 Eigenvalues --- 0.37415 0.37713 0.37925 0.40413 0.43876 Eigenvalues --- 0.53188 0.580971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11104 0.21444 0.00146 0.42236 0.17059 R6 R7 R8 R9 R10 1 0.12343 -0.01858 -0.00585 -0.10556 0.08740 R11 R12 R13 R14 R15 1 0.36770 0.16577 0.24215 -0.00194 -0.02586 R16 R17 R18 R19 R20 1 -0.00153 -0.01488 -0.02416 -0.15240 0.25151 R21 R22 R23 R24 R25 1 0.18246 -0.01216 -0.01187 0.22079 0.07419 A1 A2 A3 A4 A5 1 0.00540 0.02685 -0.03219 0.03961 0.05034 A6 A7 A8 A9 A10 1 0.00556 0.02783 0.06787 -0.01106 -0.01849 A11 A12 A13 A14 A15 1 -0.07639 0.08523 0.01910 0.03475 0.02606 A16 A17 A18 D1 D2 1 0.03935 0.04692 0.00460 0.11606 -0.12669 D3 D4 D5 D6 D7 1 0.11184 -0.13090 0.01294 -0.02686 0.00897 D8 D9 D10 D11 D12 1 -0.03083 -0.01441 0.04549 0.20802 0.26791 D13 D14 D15 D16 1 0.01639 0.24175 -0.18077 0.04459 RFO step: Lambda0=2.454022879D-05 Lambda=-2.46480238D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03172575 RMS(Int)= 0.00058655 Iteration 2 RMS(Cart)= 0.00062639 RMS(Int)= 0.00010662 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00010662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59305 0.00019 0.00000 -0.00879 -0.00872 2.58433 R2 2.63251 -0.00065 0.00000 0.00135 0.00142 2.63394 R3 2.03073 -0.00011 0.00000 -0.00074 -0.00074 2.02999 R4 4.13443 -0.00095 0.00000 0.04116 0.04085 4.17528 R5 4.64173 0.00015 0.00000 0.02872 0.02892 4.67066 R6 4.64714 0.00076 0.00000 0.05008 0.05027 4.69741 R7 2.02981 0.00033 0.00000 0.00090 0.00091 2.03072 R8 2.02580 -0.00108 0.00000 -0.00231 -0.00231 2.02349 R9 2.59663 -0.00305 0.00000 -0.01068 -0.01067 2.58596 R10 5.60006 -0.00013 0.00000 0.01467 0.01435 5.61442 R11 4.19332 -0.00083 0.00000 -0.01423 -0.01431 4.17901 R12 4.68868 -0.00025 0.00000 -0.01758 -0.01757 4.67111 R13 4.72452 -0.00084 0.00000 -0.03860 -0.03858 4.68594 R14 2.03100 -0.00011 0.00000 -0.00028 -0.00043 2.03057 R15 2.02209 0.00036 0.00000 0.00193 0.00193 2.02403 R16 2.02998 0.00016 0.00000 -0.00077 -0.00077 2.02921 R17 2.03047 -0.00055 0.00000 -0.00164 -0.00173 2.02874 R18 2.02224 0.00020 0.00000 0.00112 0.00104 2.02328 R19 2.60485 -0.00072 0.00000 -0.00007 0.00008 2.60494 R20 5.00038 -0.00033 0.00000 0.04588 0.04587 5.04625 R21 4.47935 0.00072 0.00000 0.01463 0.01465 4.49400 R22 2.02991 -0.00030 0.00000 -0.00092 -0.00092 2.02899 R23 2.02562 -0.00050 0.00000 -0.00201 -0.00202 2.02361 R24 5.08339 -0.00050 0.00000 -0.03623 -0.03597 5.04742 R25 4.51136 0.00030 0.00000 -0.00585 -0.00585 4.50551 A1 2.11694 0.00045 0.00000 0.00467 0.00471 2.12164 A2 2.07270 0.00021 0.00000 0.00520 0.00511 2.07782 A3 2.06695 -0.00052 0.00000 -0.00636 -0.00644 2.06051 A4 2.09180 0.00000 0.00000 0.00192 0.00187 2.09367 A5 2.10536 -0.00002 0.00000 0.00375 0.00372 2.10908 A6 2.00129 -0.00012 0.00000 0.00089 0.00084 2.00213 A7 2.09315 -0.00026 0.00000 0.00025 0.00038 2.09352 A8 2.11021 -0.00007 0.00000 -0.00097 -0.00100 2.10921 A9 2.00234 0.00013 0.00000 -0.00201 -0.00205 2.00029 A10 2.12247 -0.00040 0.00000 -0.00134 -0.00140 2.12107 A11 2.06489 0.00033 0.00000 0.00334 0.00323 2.06812 A12 2.07500 0.00004 0.00000 -0.00624 -0.00630 2.06870 A13 2.00924 0.00009 0.00000 0.00009 0.00000 2.00924 A14 2.08836 -0.00045 0.00000 0.00432 0.00438 2.09274 A15 2.09410 0.00006 0.00000 0.00189 0.00194 2.09603 A16 2.09124 0.00000 0.00000 -0.00171 -0.00171 2.08953 A17 2.09364 -0.00060 0.00000 0.00020 0.00021 2.09385 A18 2.01086 0.00016 0.00000 0.00177 0.00177 2.01263 D1 -2.99745 -0.00058 0.00000 -0.00748 -0.00749 -3.00495 D2 0.59757 -0.00018 0.00000 -0.02426 -0.02430 0.57327 D3 -0.10549 -0.00006 0.00000 0.00778 0.00779 -0.09770 D4 -2.79365 0.00034 0.00000 -0.00901 -0.00902 -2.80267 D5 -0.00003 0.00008 0.00000 0.00536 0.00530 0.00527 D6 2.92121 -0.00010 0.00000 -0.01758 -0.01772 2.90349 D7 -2.89279 -0.00053 0.00000 -0.01145 -0.01142 -2.90421 D8 0.02844 -0.00071 0.00000 -0.03439 -0.03443 -0.00599 D9 3.00376 0.00020 0.00000 -0.01691 -0.01707 2.98669 D10 0.08376 0.00034 0.00000 0.00498 0.00479 0.08855 D11 -0.57220 -0.00030 0.00000 -0.02465 -0.02463 -0.59683 D12 2.79098 -0.00016 0.00000 -0.00276 -0.00277 2.78821 D13 0.02229 -0.00040 0.00000 -0.03072 -0.03057 -0.00828 D14 2.70613 -0.00144 0.00000 -0.02962 -0.02945 2.67668 D15 -2.65130 0.00031 0.00000 -0.04590 -0.04606 -2.69736 D16 0.03254 -0.00074 0.00000 -0.04480 -0.04494 -0.01240 Item Value Threshold Converged? Maximum Force 0.003049 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.088527 0.001800 NO RMS Displacement 0.031787 0.001200 NO Predicted change in Energy=-1.140131D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202523 -0.107598 0.225791 2 6 0 -0.012860 -0.055997 1.575308 3 6 0 2.585598 0.145346 0.484782 4 6 0 1.483958 -0.005299 -0.312901 5 1 0 -0.590237 -0.443725 -0.416475 6 1 0 1.629248 -0.270752 -1.343189 7 6 0 1.198163 -1.757701 2.295970 8 1 0 1.013141 -1.479240 3.316150 9 1 0 0.508366 -2.466555 1.886031 10 6 0 2.468999 -1.648123 1.773323 11 1 0 3.267219 -1.276957 2.388060 12 1 0 2.770761 -2.280615 0.963627 13 1 0 3.569718 0.078738 0.058534 14 1 0 -0.990385 -0.262550 1.971002 15 1 0 2.531285 0.705257 1.396232 16 1 0 0.608428 0.544450 2.207797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367570 0.000000 3 C 2.410415 2.825202 0.000000 4 C 1.393818 2.410056 1.368431 0.000000 5 H 1.074223 2.109715 3.353386 2.122553 0.000000 6 H 2.126937 3.355632 2.104572 1.073810 2.411396 7 C 2.828389 2.209463 2.971021 3.155757 3.504606 8 H 3.476898 2.471604 3.623334 3.945147 4.192326 9 H 2.900796 2.485762 3.619450 3.441637 3.255811 10 C 3.147218 2.955283 2.211439 2.832226 3.950280 11 H 3.928762 3.593081 2.471846 3.477402 4.841452 12 H 3.444162 3.615470 2.479690 2.909028 4.071259 13 H 3.376491 3.892765 1.074531 2.120240 4.219458 14 H 2.119623 1.074613 3.893955 3.377094 2.427548 15 H 2.730164 2.661626 1.071070 2.126716 3.788135 16 H 2.125623 1.070784 2.652784 2.724463 3.049605 6 7 8 9 10 6 H 0.000000 7 C 3.954786 0.000000 8 H 4.852780 1.073565 0.000000 9 H 4.062732 1.070674 1.809649 0.000000 10 C 3.509270 1.378474 2.127994 2.127584 0.000000 11 H 4.197335 2.126167 2.446045 3.046054 1.073695 12 H 3.265578 2.126415 3.043977 2.450273 1.070848 13 H 2.419172 3.742045 4.424415 4.380655 2.670980 14 H 4.224501 2.670360 2.702568 2.666667 3.731786 15 H 3.044781 2.941583 3.280682 3.793745 2.384214 16 H 3.783667 2.378121 2.342553 3.029801 2.908241 11 12 13 14 15 11 H 0.000000 12 H 1.811852 0.000000 13 H 2.712214 2.650296 0.000000 14 H 4.396607 4.385614 4.956667 0.000000 15 H 2.335486 3.026537 1.805631 3.697185 0.000000 16 H 3.227877 3.768904 3.688558 1.806523 2.093294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.280857 0.722178 -0.285788 2 6 0 0.398319 1.416742 0.494568 3 6 0 0.457579 -1.407825 0.485833 4 6 0 1.312537 -0.671278 -0.288214 5 1 0 1.809430 1.240963 -1.063882 6 1 0 1.857168 -1.169958 -1.067806 7 6 0 -1.546471 0.663657 -0.235078 8 1 0 -2.062829 1.194659 0.542065 9 1 0 -1.444682 1.195485 -1.158735 10 6 0 -1.518639 -0.714494 -0.224322 11 1 0 -2.007934 -1.250645 0.566850 12 1 0 -1.406469 -1.254435 -1.142253 13 1 0 0.404069 -2.473722 0.360864 14 1 0 0.308262 2.481960 0.385053 15 1 0 0.146081 -1.055386 1.448094 16 1 0 0.091811 1.037204 1.447763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4509167 3.6176733 2.3489168 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5183245482 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.603147747 A.U. after 12 cycles Convg = 0.7389D-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 -0.000543414 0.000086556 -0.001971543 2 6 -0.000959516 0.000497106 0.001974218 3 6 0.001150251 0.001418815 0.001207252 4 6 0.001137752 -0.001398216 -0.000199797 5 1 -0.000469949 0.000080016 0.000152102 6 1 -0.000799077 -0.000167605 -0.000678977 7 6 0.002946852 0.000674657 -0.001893002 8 1 0.000248629 0.000224514 0.000042150 9 1 0.000302704 -0.000344799 -0.000118546 10 6 -0.002821733 -0.000920110 0.001219720 11 1 0.000057057 -0.000485684 0.000118998 12 1 0.000010555 -0.000005924 0.000163441 13 1 -0.000138894 0.000249712 0.000026240 14 1 0.000273497 0.000049113 0.000031563 15 1 -0.000071459 -0.000254602 0.000035630 16 1 -0.000323255 0.000296451 -0.000109448 ------------------------------------------------------------------- Cartesian Forces: Max 0.002946852 RMS 0.000944170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002794859 RMS 0.000669356 Search for a saddle point. Step number 23 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 Eigenvalues --- -0.06281 0.00520 0.01513 0.01649 0.02134 Eigenvalues --- 0.02263 0.02852 0.03605 0.03730 0.03969 Eigenvalues --- 0.04358 0.04659 0.05063 0.05989 0.06652 Eigenvalues --- 0.07222 0.08486 0.10430 0.12665 0.13480 Eigenvalues --- 0.14062 0.14989 0.16783 0.18158 0.18728 Eigenvalues --- 0.22918 0.23614 0.24213 0.25616 0.27047 Eigenvalues --- 0.30515 0.33897 0.34057 0.35896 0.36611 Eigenvalues --- 0.37397 0.37766 0.37962 0.40427 0.43897 Eigenvalues --- 0.53815 0.576591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12622 0.20663 0.00029 0.42858 0.17777 R6 R7 R8 R9 R10 1 0.14557 -0.01694 -0.00573 -0.11395 0.12823 R11 R12 R13 R14 R15 1 0.37230 0.16863 0.22709 -0.00017 -0.02396 R16 R17 R18 R19 R20 1 -0.00461 -0.01568 -0.02491 -0.13429 0.25261 R21 R22 R23 R24 R25 1 0.17456 -0.01145 -0.01144 0.21677 0.07411 A1 A2 A3 A4 A5 1 0.00977 0.03503 -0.04193 0.03759 0.05204 A6 A7 A8 A9 A10 1 0.00355 0.02623 0.06816 -0.01236 -0.01858 A11 A12 A13 A14 A15 1 -0.05594 0.05891 0.01475 0.03763 0.02885 A16 A17 A18 D1 D2 1 0.03580 0.04439 0.01001 0.10176 -0.14551 D3 D4 D5 D6 D7 1 0.11052 -0.13675 0.02727 -0.03849 0.00871 D8 D9 D10 D11 D12 1 -0.05705 -0.03295 0.04833 0.17816 0.25944 D13 D14 D15 D16 1 -0.00068 0.22462 -0.20816 0.01714 RFO step: Lambda0=7.490290287D-06 Lambda=-1.38004418D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01253114 RMS(Int)= 0.00009646 Iteration 2 RMS(Cart)= 0.00009681 RMS(Int)= 0.00001938 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58433 0.00183 0.00000 0.00646 0.00647 2.59080 R2 2.63394 0.00143 0.00000 0.00108 0.00109 2.63503 R3 2.02999 0.00023 0.00000 0.00024 0.00024 2.03023 R4 4.17528 -0.00005 0.00000 0.00167 0.00164 4.17692 R5 4.67066 -0.00026 0.00000 0.00717 0.00720 4.67785 R6 4.69741 -0.00028 0.00000 -0.00272 -0.00270 4.69471 R7 2.03072 -0.00055 0.00000 -0.00108 -0.00108 2.02965 R8 2.02349 -0.00037 0.00000 0.00040 0.00040 2.02388 R9 2.58596 0.00171 0.00000 0.00690 0.00690 2.59286 R10 5.61442 -0.00117 0.00000 -0.02366 -0.02372 5.59070 R11 4.17901 0.00003 0.00000 -0.01385 -0.01387 4.16514 R12 4.67111 -0.00003 0.00000 -0.00714 -0.00714 4.66398 R13 4.68594 0.00001 0.00000 -0.00308 -0.00307 4.68286 R14 2.03057 -0.00041 0.00000 -0.00095 -0.00099 2.02958 R15 2.02403 -0.00040 0.00000 0.00005 0.00006 2.02409 R16 2.02921 0.00058 0.00000 0.00144 0.00144 2.03065 R17 2.02874 0.00017 0.00000 0.00092 0.00091 2.02965 R18 2.02328 0.00021 0.00000 0.00106 0.00105 2.02433 R19 2.60494 -0.00279 0.00000 -0.00801 -0.00798 2.59696 R20 5.04625 0.00051 0.00000 0.00575 0.00574 5.05199 R21 4.49400 0.00074 0.00000 0.01312 0.01313 4.50713 R22 2.02899 -0.00004 0.00000 0.00021 0.00021 2.02920 R23 2.02361 -0.00012 0.00000 -0.00030 -0.00030 2.02331 R24 5.04742 0.00043 0.00000 -0.01163 -0.01158 5.03584 R25 4.50551 0.00079 0.00000 0.00006 0.00005 4.50557 A1 2.12164 -0.00013 0.00000 -0.00163 -0.00162 2.12002 A2 2.07782 -0.00033 0.00000 -0.00085 -0.00086 2.07696 A3 2.06051 0.00047 0.00000 0.00226 0.00225 2.06276 A4 2.09367 0.00039 0.00000 0.00163 0.00163 2.09530 A5 2.10908 0.00008 0.00000 -0.00182 -0.00182 2.10726 A6 2.00213 -0.00021 0.00000 -0.00047 -0.00047 2.00166 A7 2.09352 0.00023 0.00000 0.00030 0.00033 2.09385 A8 2.10921 0.00020 0.00000 -0.00185 -0.00186 2.10735 A9 2.00029 -0.00007 0.00000 0.00186 0.00186 2.00215 A10 2.12107 0.00018 0.00000 -0.00178 -0.00181 2.11926 A11 2.06812 -0.00088 0.00000 -0.00244 -0.00246 2.06565 A12 2.06870 0.00080 0.00000 0.00681 0.00680 2.07550 A13 2.00924 0.00051 0.00000 -0.00021 -0.00022 2.00902 A14 2.09274 -0.00032 0.00000 -0.00172 -0.00172 2.09102 A15 2.09603 -0.00052 0.00000 -0.00106 -0.00106 2.09498 A16 2.08953 -0.00009 0.00000 0.00051 0.00051 2.09004 A17 2.09385 -0.00004 0.00000 0.00054 0.00054 2.09438 A18 2.01263 -0.00007 0.00000 -0.00343 -0.00344 2.00919 D1 -3.00495 0.00033 0.00000 0.00343 0.00342 -3.00152 D2 0.57327 -0.00030 0.00000 0.00527 0.00526 0.57853 D3 -0.09770 0.00044 0.00000 0.00263 0.00262 -0.09508 D4 -2.80267 -0.00018 0.00000 0.00447 0.00445 -2.79822 D5 0.00527 -0.00029 0.00000 -0.00242 -0.00242 0.00285 D6 2.90349 0.00028 0.00000 0.01079 0.01076 2.91425 D7 -2.90421 -0.00030 0.00000 -0.00123 -0.00123 -2.90544 D8 -0.00599 0.00027 0.00000 0.01198 0.01195 0.00596 D9 2.98669 0.00009 0.00000 0.00937 0.00934 2.99603 D10 0.08855 -0.00026 0.00000 -0.00260 -0.00265 0.08590 D11 -0.59683 0.00102 0.00000 0.01065 0.01065 -0.58618 D12 2.78821 0.00067 0.00000 -0.00132 -0.00134 2.78687 D13 -0.00828 0.00011 0.00000 0.01200 0.01202 0.00374 D14 2.67668 -0.00042 0.00000 0.00525 0.00527 2.68196 D15 -2.69736 0.00079 0.00000 0.01954 0.01952 -2.67784 D16 -0.01240 0.00026 0.00000 0.01279 0.01277 0.00038 Item Value Threshold Converged? Maximum Force 0.002795 0.000450 NO RMS Force 0.000669 0.000300 NO Maximum Displacement 0.033989 0.001800 NO RMS Displacement 0.012531 0.001200 NO Predicted change in Energy=-6.542492D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202902 -0.112641 0.222974 2 6 0 -0.016813 -0.053531 1.574956 3 6 0 2.586334 0.146873 0.494796 4 6 0 1.487140 -0.012173 -0.310863 5 1 0 -0.588226 -0.453777 -0.418878 6 1 0 1.632793 -0.274236 -1.342761 7 6 0 1.202975 -1.750640 2.294326 8 1 0 1.028675 -1.468932 3.316007 9 1 0 0.508139 -2.460753 1.893736 10 6 0 2.466999 -1.650907 1.764360 11 1 0 3.274649 -1.294943 2.375954 12 1 0 2.757626 -2.282912 0.950431 13 1 0 3.572820 0.087562 0.074291 14 1 0 -0.993418 -0.261270 1.970752 15 1 0 2.520884 0.705669 1.406233 16 1 0 0.600446 0.555290 2.203728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370994 0.000000 3 C 2.412878 2.825470 0.000000 4 C 1.394396 2.412446 1.372082 0.000000 5 H 1.074352 2.112365 3.357590 2.124577 0.000000 6 H 2.126552 3.359015 2.112627 1.074572 2.412202 7 C 2.823772 2.210329 2.958470 3.144841 3.500248 8 H 3.476821 2.475412 3.605046 3.935292 4.194554 9 H 2.897972 2.484333 3.616025 3.437185 3.252407 10 C 3.141380 2.959190 2.204098 2.819951 3.941326 11 H 3.933038 3.607828 2.468070 3.472704 4.841534 12 H 3.430143 3.613541 2.478063 2.891583 4.051601 13 H 3.379132 3.893246 1.074009 2.123288 4.224993 14 H 2.123205 1.074042 3.893539 3.379494 2.431372 15 H 2.728145 2.654196 1.071100 2.128930 3.787072 16 H 2.127807 1.070993 2.651604 2.726061 3.051102 6 7 8 9 10 6 H 0.000000 7 C 3.948786 0.000000 8 H 4.847307 1.074045 0.000000 9 H 4.064555 1.071228 1.810393 0.000000 10 C 3.499332 1.374251 2.123558 2.123610 0.000000 11 H 4.191227 2.122770 2.440977 3.040595 1.073804 12 H 3.249424 2.122806 3.041017 2.445739 1.070689 13 H 2.429535 3.731448 4.405005 4.381387 2.664854 14 H 4.228063 2.673400 2.712383 2.664269 3.734726 15 H 3.050556 2.925585 3.256197 3.783521 2.384243 16 H 3.785689 2.385070 2.349046 3.033336 2.923075 11 12 13 14 15 11 H 0.000000 12 H 1.809837 0.000000 13 H 2.701459 2.655430 0.000000 14 H 4.410109 4.381600 4.956690 0.000000 15 H 2.347546 3.032395 1.806293 3.688356 0.000000 16 H 3.256437 3.778831 3.686228 1.805949 2.084873 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.293917 0.696061 -0.291227 2 6 0 0.428917 1.412988 0.494530 3 6 0 0.423502 -1.412476 0.495177 4 6 0 1.292888 -0.698335 -0.290176 5 1 0 1.828990 1.202556 -1.073143 6 1 0 1.831132 -1.209638 -1.067073 7 6 0 -1.529195 0.688148 -0.230698 8 1 0 -2.038354 1.220491 0.550929 9 1 0 -1.422396 1.225120 -1.151451 10 6 0 -1.526428 -0.686100 -0.231595 11 1 0 -2.036528 -1.220484 0.547692 12 1 0 -1.417141 -1.220614 -1.152858 13 1 0 0.348699 -2.477774 0.380982 14 1 0 0.358563 2.478905 0.382999 15 1 0 0.121695 -1.042575 1.453999 16 1 0 0.123727 1.042295 1.451856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4450810 3.6290878 2.3572107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6004754912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.603195497 A.U. after 12 cycles Convg = 0.6197D-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 0.000362672 0.000162890 0.000283911 2 6 0.000856526 -0.000362009 -0.000549913 3 6 -0.001684440 -0.000400198 -0.000398064 4 6 0.000883591 0.000497982 0.000937889 5 1 -0.000264996 0.000156204 0.000097637 6 1 -0.000042107 -0.000276846 0.000188590 7 6 -0.002533684 0.000101178 0.000632607 8 1 0.000119971 -0.000095526 -0.000153512 9 1 0.000287117 0.000133996 0.000120626 10 6 0.002115058 0.000342822 -0.000856404 11 1 0.000021073 -0.000106246 0.000063258 12 1 0.000032368 -0.000276663 0.000109983 13 1 0.000146180 0.000231013 -0.000155799 14 1 -0.000141282 -0.000082265 -0.000050174 15 1 0.000132518 -0.000098813 -0.000190919 16 1 -0.000290565 0.000072479 -0.000079717 ------------------------------------------------------------------- Cartesian Forces: Max 0.002533684 RMS 0.000635710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002064047 RMS 0.000387621 Search for a saddle point. Step number 24 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 Eigenvalues --- -0.06933 -0.00716 0.01188 0.01640 0.02099 Eigenvalues --- 0.02250 0.02852 0.03683 0.03726 0.03973 Eigenvalues --- 0.04380 0.04682 0.04983 0.06006 0.06707 Eigenvalues --- 0.07070 0.08252 0.10762 0.12974 0.13672 Eigenvalues --- 0.14713 0.15203 0.16788 0.18092 0.18695 Eigenvalues --- 0.22922 0.23857 0.24944 0.25603 0.27105 Eigenvalues --- 0.32189 0.33904 0.34070 0.36104 0.36608 Eigenvalues --- 0.37456 0.37768 0.38053 0.40432 0.43896 Eigenvalues --- 0.53612 0.582411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.09714 0.20245 -0.00140 0.37609 0.10369 R6 R7 R8 R9 R10 1 0.10532 -0.01897 -0.00669 -0.08811 0.18468 R11 R12 R13 R14 R15 1 0.41914 0.17596 0.21767 -0.00442 -0.02188 R16 R17 R18 R19 R20 1 -0.00401 -0.01357 -0.01851 -0.18957 0.19928 R21 R22 R23 R24 R25 1 0.10008 -0.01121 -0.01091 0.26622 0.08368 A1 A2 A3 A4 A5 1 0.00938 0.03801 -0.04443 0.03822 0.04446 A6 A7 A8 A9 A10 1 0.01104 0.03179 0.06335 -0.00682 -0.01776 A11 A12 A13 A14 A15 1 -0.04839 0.04453 0.00812 0.04876 0.03477 A16 A17 A18 D1 D2 1 0.03609 0.04753 0.01539 0.08529 -0.16413 D3 D4 D5 D6 D7 1 0.09405 -0.15537 0.02622 -0.07563 0.00687 D8 D9 D10 D11 D12 1 -0.09499 -0.07308 0.04131 0.15617 0.27056 D13 D14 D15 D16 1 -0.03053 0.21453 -0.25788 -0.01282 RFO step: Lambda0=3.970392811D-06 Lambda=-7.18817204D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.018 Iteration 1 RMS(Cart)= 0.05552542 RMS(Int)= 0.00160443 Iteration 2 RMS(Cart)= 0.00162168 RMS(Int)= 0.00029454 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00029454 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59080 -0.00081 0.00000 -0.02301 -0.02278 2.56802 R2 2.63503 -0.00048 0.00000 0.00996 0.01022 2.64525 R3 2.03023 0.00009 0.00000 0.00085 0.00085 2.03108 R4 4.17692 -0.00015 0.00000 0.10445 0.10363 4.28055 R5 4.67785 -0.00006 0.00000 0.12059 0.12115 4.79900 R6 4.69471 0.00007 0.00000 0.06482 0.06549 4.76020 R7 2.02965 0.00017 0.00000 0.00086 0.00094 2.03058 R8 2.02388 -0.00015 0.00000 0.00184 0.00188 2.02577 R9 2.59286 -0.00143 0.00000 -0.02457 -0.02452 2.56834 R10 5.59070 0.00001 0.00000 -0.07137 -0.07224 5.51846 R11 4.16514 -0.00019 0.00000 -0.06522 -0.06540 4.09974 R12 4.66398 0.00029 0.00000 -0.04178 -0.04169 4.62229 R13 4.68286 0.00036 0.00000 -0.00002 -0.00005 4.68281 R14 2.02958 0.00032 0.00000 0.00178 0.00144 2.03103 R15 2.02409 -0.00018 0.00000 -0.00274 -0.00279 2.02130 R16 2.03065 -0.00012 0.00000 0.00009 0.00009 2.03073 R17 2.02965 -0.00016 0.00000 -0.00079 -0.00105 2.02860 R18 2.02433 -0.00035 0.00000 -0.00548 -0.00578 2.01855 R19 2.59696 0.00206 0.00000 0.03694 0.03728 2.63424 R20 5.05199 -0.00008 0.00000 0.09898 0.09884 5.15084 R21 4.50713 -0.00007 0.00000 0.10453 0.10443 4.61156 R22 2.02920 -0.00011 0.00000 0.00036 0.00032 2.02951 R23 2.02331 -0.00008 0.00000 0.00054 0.00056 2.02387 R24 5.03584 -0.00024 0.00000 -0.08105 -0.08047 4.95537 R25 4.50557 -0.00012 0.00000 -0.03227 -0.03214 4.47342 A1 2.12002 0.00000 0.00000 0.00402 0.00440 2.12442 A2 2.07696 -0.00023 0.00000 -0.00143 -0.00163 2.07533 A3 2.06276 0.00023 0.00000 -0.00217 -0.00236 2.06041 A4 2.09530 -0.00025 0.00000 0.00129 0.00121 2.09651 A5 2.10726 0.00013 0.00000 0.00671 0.00667 2.11393 A6 2.00166 0.00001 0.00000 -0.00419 -0.00419 1.99747 A7 2.09385 -0.00028 0.00000 -0.00129 -0.00101 2.09284 A8 2.10735 0.00014 0.00000 0.00804 0.00801 2.11536 A9 2.00215 -0.00005 0.00000 -0.01083 -0.01091 1.99124 A10 2.11926 0.00022 0.00000 -0.00216 -0.00208 2.11718 A11 2.06565 -0.00016 0.00000 -0.00916 -0.00942 2.05623 A12 2.07550 -0.00007 0.00000 0.01689 0.01671 2.09221 A13 2.00902 0.00008 0.00000 0.00819 0.00802 2.01704 A14 2.09102 -0.00012 0.00000 -0.00798 -0.00773 2.08328 A15 2.09498 -0.00003 0.00000 -0.00211 -0.00179 2.09319 A16 2.09004 0.00010 0.00000 0.00041 0.00040 2.09044 A17 2.09438 0.00003 0.00000 -0.00350 -0.00359 2.09080 A18 2.00919 -0.00006 0.00000 -0.00547 -0.00555 2.00365 D1 -3.00152 -0.00003 0.00000 0.03150 0.03143 -2.97009 D2 0.57853 0.00026 0.00000 0.02249 0.02258 0.60111 D3 -0.09508 0.00000 0.00000 0.03326 0.03316 -0.06192 D4 -2.79822 0.00029 0.00000 0.02425 0.02431 -2.77390 D5 0.00285 -0.00003 0.00000 0.00857 0.00864 0.01149 D6 2.91425 -0.00012 0.00000 0.03846 0.03826 2.95251 D7 -2.90544 0.00000 0.00000 0.00673 0.00683 -2.89860 D8 0.00596 -0.00008 0.00000 0.03662 0.03645 0.04241 D9 2.99603 0.00032 0.00000 0.03629 0.03595 3.03199 D10 0.08590 0.00042 0.00000 0.00959 0.00914 0.09504 D11 -0.58618 -0.00017 0.00000 0.02292 0.02309 -0.56309 D12 2.78687 -0.00008 0.00000 -0.00377 -0.00372 2.78315 D13 0.00374 -0.00019 0.00000 0.05695 0.05735 0.06109 D14 2.68196 -0.00005 0.00000 0.03469 0.03516 2.71712 D15 -2.67784 -0.00003 0.00000 0.05950 0.05895 -2.61889 D16 0.00038 0.00011 0.00000 0.03724 0.03676 0.03714 Item Value Threshold Converged? Maximum Force 0.002064 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.139007 0.001800 NO RMS Displacement 0.056115 0.001200 NO Predicted change in Energy=-4.511323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200021 -0.110641 0.216370 2 6 0 -0.051604 -0.033466 1.549577 3 6 0 2.571870 0.136385 0.527837 4 6 0 1.500467 -0.020050 -0.293620 5 1 0 -0.577200 -0.457846 -0.439809 6 1 0 1.651115 -0.264522 -1.329159 7 6 0 1.226129 -1.739664 2.315920 8 1 0 1.102234 -1.423610 3.334322 9 1 0 0.512928 -2.453045 1.964611 10 6 0 2.487709 -1.669523 1.727125 11 1 0 3.332158 -1.354904 2.311365 12 1 0 2.725805 -2.308510 0.901285 13 1 0 3.566970 0.102165 0.123187 14 1 0 -1.031146 -0.262043 1.927576 15 1 0 2.492038 0.680841 1.445055 16 1 0 0.534432 0.597112 2.188401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358938 0.000000 3 C 2.404932 2.820535 0.000000 4 C 1.399806 2.409664 1.359105 0.000000 5 H 1.074800 2.100954 3.347550 2.128318 0.000000 6 H 2.125562 3.352576 2.111149 1.074618 2.407012 7 C 2.848636 2.265170 2.920243 3.137202 3.533991 8 H 3.501358 2.539519 3.531257 3.910312 4.242319 9 H 2.939578 2.518990 3.606759 3.463280 3.309144 10 C 3.153730 3.025940 2.169488 2.789054 3.944291 11 H 3.968310 3.711653 2.446008 3.452952 4.863821 12 H 3.417502 3.648302 2.478037 2.857673 4.016631 13 H 3.374954 3.891923 1.074773 2.111658 4.219565 14 H 2.113510 1.074539 3.885839 3.376587 2.418454 15 H 2.718355 2.644101 1.069624 2.120720 3.777505 16 H 2.121709 1.071990 2.668501 2.733961 3.042392 6 7 8 9 10 6 H 0.000000 7 C 3.955156 0.000000 8 H 4.836612 1.073491 0.000000 9 H 4.115098 1.068170 1.811940 0.000000 10 C 3.466236 1.393981 2.136140 2.137771 0.000000 11 H 4.155509 2.140892 2.454327 3.045359 1.073972 12 H 3.210564 2.138646 3.055929 2.459345 1.070984 13 H 2.431927 3.698642 4.326003 4.387154 2.622271 14 H 4.219107 2.725705 2.807043 2.680677 3.795197 15 H 3.049119 2.867015 3.151127 3.742734 2.367233 16 H 3.789806 2.440333 2.391412 3.058431 3.027490 11 12 13 14 15 11 H 0.000000 12 H 1.807029 0.000000 13 H 2.639377 2.669147 0.000000 14 H 4.514429 4.399543 4.952892 0.000000 15 H 2.366549 3.047384 1.799356 3.678952 0.000000 16 H 3.413614 3.860235 3.702211 1.804775 2.095661 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380956 -0.513511 -0.307576 2 6 0 -0.662170 -1.363140 0.472291 3 6 0 -0.213792 1.421184 0.516065 4 6 0 -1.164780 0.869280 -0.282804 5 1 0 -1.973348 -0.918242 -1.107863 6 1 0 -1.635552 1.464093 -1.043970 7 6 0 1.443056 -0.872893 -0.204965 8 1 0 1.872917 -1.426076 0.608417 9 1 0 1.297259 -1.421792 -1.109641 10 6 0 1.601013 0.511406 -0.249093 11 1 0 2.196346 1.004277 0.496610 12 1 0 1.541489 1.024158 -1.187469 13 1 0 0.002937 2.471428 0.444284 14 1 0 -0.734852 -2.424688 0.322404 15 1 0 0.035517 0.987581 1.461543 16 1 0 -0.336935 -1.074696 1.452181 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4414695 3.6131317 2.3514358 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4075357751 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.602050639 A.U. after 14 cycles Convg = 0.5050D-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 0.004698603 -0.001990243 -0.009939619 2 6 -0.001013516 -0.000629122 0.010439448 3 6 0.011694242 0.001384549 0.003294552 4 6 -0.014133377 0.002967614 -0.006612500 5 1 0.000264556 -0.000261179 -0.000179827 6 1 0.001475343 -0.001143857 0.000821330 7 6 0.016884374 0.001351392 -0.005390931 8 1 -0.000300999 0.000066768 0.000008761 9 1 -0.001827849 0.000039989 -0.001396409 10 6 -0.016709489 -0.001246182 0.008089301 11 1 -0.000838587 0.001432441 0.000229601 12 1 -0.000720411 -0.000400285 0.000086932 13 1 -0.000020623 -0.000080298 -0.000287693 14 1 0.000009490 0.000368348 -0.000164257 15 1 -0.000739053 0.000402693 0.000778300 16 1 0.001277295 -0.002262629 0.000223010 ------------------------------------------------------------------- Cartesian Forces: Max 0.016884374 RMS 0.005245626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017648437 RMS 0.003222447 Search for a saddle point. Step number 25 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 19 20 21 22 23 24 25 Eigenvalues --- -0.06855 -0.01039 0.01612 0.01731 0.02081 Eigenvalues --- 0.02220 0.02948 0.03696 0.03814 0.04003 Eigenvalues --- 0.04368 0.04703 0.05097 0.06019 0.06923 Eigenvalues --- 0.07086 0.08519 0.11083 0.13059 0.13666 Eigenvalues --- 0.14795 0.15619 0.16822 0.18157 0.18742 Eigenvalues --- 0.22910 0.23842 0.25092 0.25696 0.27889 Eigenvalues --- 0.33880 0.33993 0.34893 0.36591 0.36936 Eigenvalues --- 0.37695 0.37852 0.38545 0.40511 0.43876 Eigenvalues --- 0.53508 0.584451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.09821 0.20147 -0.00104 0.40637 0.14170 R6 R7 R8 R9 R10 1 0.12732 -0.01830 -0.00706 -0.08814 0.16211 R11 R12 R13 R14 R15 1 0.39551 0.15576 0.21098 -0.00453 -0.02198 R16 R17 R18 R19 R20 1 -0.00456 -0.01388 -0.01939 -0.18607 0.22977 R21 R22 R23 R24 R25 1 0.13148 -0.01105 -0.01081 0.24085 0.06881 A1 A2 A3 A4 A5 1 0.01014 0.03622 -0.04288 0.03660 0.04636 A6 A7 A8 A9 A10 1 0.00924 0.03229 0.06355 -0.00801 -0.01843 A11 A12 A13 A14 A15 1 -0.04811 0.04731 0.00967 0.04769 0.03546 A16 A17 A18 D1 D2 1 0.03688 0.04721 0.01604 0.09322 -0.15910 D3 D4 D5 D6 D7 1 0.10497 -0.14735 0.03103 -0.07212 0.00929 D8 D9 D10 D11 D12 1 -0.09387 -0.06557 0.05065 0.15710 0.27331 D13 D14 D15 D16 1 -0.01294 0.22278 -0.24027 -0.00455 RFO step: Lambda0=2.460290957D-05 Lambda=-1.08291592D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.068 Iteration 1 RMS(Cart)= 0.02925998 RMS(Int)= 0.00036694 Iteration 2 RMS(Cart)= 0.00035651 RMS(Int)= 0.00015358 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56802 0.00995 0.00000 0.01789 0.01799 2.58601 R2 2.64525 -0.00352 0.00000 -0.01713 -0.01702 2.62823 R3 2.03108 0.00000 0.00000 -0.00045 -0.00045 2.03063 R4 4.28055 -0.00048 0.00000 0.09892 0.09875 4.37930 R5 4.79900 -0.00037 0.00000 0.09019 0.09041 4.88940 R6 4.76020 0.00025 0.00000 0.07899 0.07915 4.83935 R7 2.03058 0.00019 0.00000 0.00228 0.00239 2.03297 R8 2.02577 0.00017 0.00000 -0.00184 -0.00189 2.02388 R9 2.56834 0.01059 0.00000 0.03071 0.03073 2.59906 R10 5.51846 0.00069 0.00000 -0.04627 -0.04671 5.47175 R11 4.09974 0.00210 0.00000 -0.08486 -0.08479 4.01494 R12 4.62229 -0.00127 0.00000 -0.08759 -0.08762 4.53467 R13 4.68281 -0.00182 0.00000 -0.07366 -0.07363 4.60918 R14 2.03103 -0.00171 0.00000 -0.00316 -0.00332 2.02771 R15 2.02130 0.00117 0.00000 0.00034 0.00039 2.02169 R16 2.03073 -0.00032 0.00000 -0.00097 -0.00097 2.02976 R17 2.02860 0.00023 0.00000 0.00086 0.00077 2.02937 R18 2.01855 0.00154 0.00000 0.00154 0.00147 2.02002 R19 2.63424 -0.01765 0.00000 -0.02642 -0.02622 2.60802 R20 5.15084 -0.00056 0.00000 0.11948 0.11930 5.27013 R21 4.61156 -0.00178 0.00000 0.05513 0.05526 4.66682 R22 2.02951 0.00047 0.00000 0.00107 0.00109 2.03060 R23 2.02387 0.00090 0.00000 0.00131 0.00130 2.02516 R24 4.95537 0.00305 0.00000 -0.10968 -0.10941 4.84597 R25 4.47342 -0.00060 0.00000 -0.04686 -0.04699 4.42643 A1 2.12442 -0.00112 0.00000 0.00635 0.00636 2.13078 A2 2.07533 0.00065 0.00000 -0.00608 -0.00639 2.06895 A3 2.06041 0.00041 0.00000 0.00650 0.00628 2.06668 A4 2.09651 -0.00023 0.00000 -0.00374 -0.00385 2.09266 A5 2.11393 -0.00007 0.00000 0.00416 0.00419 2.11812 A6 1.99747 0.00028 0.00000 0.00448 0.00447 2.00194 A7 2.09284 0.00157 0.00000 -0.00035 -0.00026 2.09258 A8 2.11536 -0.00125 0.00000 -0.00878 -0.00892 2.10644 A9 1.99124 0.00030 0.00000 0.00186 0.00177 1.99301 A10 2.11718 -0.00173 0.00000 -0.00411 -0.00414 2.11304 A11 2.05623 0.00195 0.00000 0.01449 0.01424 2.07047 A12 2.09221 -0.00055 0.00000 -0.01560 -0.01571 2.07650 A13 2.01704 -0.00015 0.00000 -0.00011 -0.00029 2.01675 A14 2.08328 0.00016 0.00000 0.00517 0.00515 2.08843 A15 2.09319 0.00060 0.00000 0.00627 0.00621 2.09940 A16 2.09044 -0.00108 0.00000 -0.00345 -0.00356 2.08688 A17 2.09080 -0.00147 0.00000 -0.00332 -0.00338 2.08741 A18 2.00365 0.00164 0.00000 -0.00357 -0.00367 1.99997 D1 -2.97009 -0.00060 0.00000 0.00808 0.00803 -2.96207 D2 0.60111 -0.00061 0.00000 -0.00626 -0.00630 0.59481 D3 -0.06192 -0.00089 0.00000 0.04264 0.04245 -0.01947 D4 -2.77390 -0.00090 0.00000 0.02830 0.02813 -2.74577 D5 0.01149 0.00009 0.00000 0.01372 0.01373 0.02522 D6 2.95251 -0.00180 0.00000 -0.01751 -0.01772 2.93479 D7 -2.89860 0.00035 0.00000 -0.01894 -0.01903 -2.91763 D8 0.04241 -0.00154 0.00000 -0.05016 -0.05047 -0.00806 D9 3.03199 -0.00282 0.00000 -0.00914 -0.00920 3.02279 D10 0.09504 -0.00117 0.00000 0.01929 0.01896 0.11400 D11 -0.56309 -0.00116 0.00000 -0.02724 -0.02719 -0.59028 D12 2.78315 0.00050 0.00000 0.00119 0.00097 2.78412 D13 0.06109 0.00069 0.00000 0.03104 0.03121 0.09230 D14 2.71712 -0.00096 0.00000 0.00619 0.00639 2.72351 D15 -2.61889 -0.00076 0.00000 0.00363 0.00346 -2.61543 D16 0.03714 -0.00241 0.00000 -0.02123 -0.02136 0.01578 Item Value Threshold Converged? Maximum Force 0.017648 0.000450 NO RMS Force 0.003222 0.000300 NO Maximum Displacement 0.082110 0.001800 NO RMS Displacement 0.029295 0.001200 NO Predicted change in Energy=-1.199078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195256 -0.101839 0.203542 2 6 0 -0.072802 -0.021675 1.543090 3 6 0 2.569434 0.114496 0.545199 4 6 0 1.490437 -0.021300 -0.296797 5 1 0 -0.590479 -0.414395 -0.459495 6 1 0 1.662094 -0.280970 -1.324805 7 6 0 1.255241 -1.751423 2.327142 8 1 0 1.139029 -1.428715 3.344792 9 1 0 0.539493 -2.468462 1.986250 10 6 0 2.489524 -1.655864 1.717137 11 1 0 3.341464 -1.339918 2.290746 12 1 0 2.721710 -2.295398 0.889150 13 1 0 3.565788 0.065088 0.149972 14 1 0 -1.058458 -0.251995 1.907491 15 1 0 2.485671 0.671740 1.454596 16 1 0 0.510525 0.599309 2.192035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368455 0.000000 3 C 2.408371 2.827674 0.000000 4 C 1.390798 2.414312 1.375366 0.000000 5 H 1.074564 2.105366 3.357705 2.123960 0.000000 6 H 2.125922 3.361833 2.115792 1.074102 2.416743 7 C 2.890393 2.317427 2.895527 3.151777 3.599955 8 H 3.538186 2.587360 3.502182 3.919882 4.300308 9 H 2.982860 2.560872 3.587333 3.479253 3.387875 10 C 3.157472 3.044074 2.124617 2.779551 3.970566 11 H 3.973397 3.735501 2.399642 3.443897 4.886777 12 H 3.415366 3.661523 2.439073 2.844999 4.040743 13 H 3.375088 3.897132 1.073017 2.124652 4.227991 14 H 2.120799 1.075803 3.892525 3.377717 2.418264 15 H 2.722051 2.652252 1.069832 2.130298 3.782345 16 H 2.131926 1.070991 2.680712 2.745846 3.044736 6 7 8 9 10 6 H 0.000000 7 C 3.957838 0.000000 8 H 4.836947 1.073898 0.000000 9 H 4.124129 1.068947 1.812775 0.000000 10 C 3.439242 1.380106 2.127133 2.129638 0.000000 11 H 4.124786 2.126731 2.443280 3.036012 1.074547 12 H 3.175264 2.124679 3.047326 2.448602 1.071670 13 H 2.432853 3.657650 4.281060 4.353073 2.564376 14 H 4.224923 2.788834 2.877404 2.733565 3.820374 15 H 3.051394 2.854297 3.130208 3.732444 2.342368 16 H 3.803835 2.469574 2.415937 3.074802 3.037725 11 12 13 14 15 11 H 0.000000 12 H 1.805964 0.000000 13 H 2.570461 2.613568 0.000000 14 H 4.548601 4.416127 4.957122 0.000000 15 H 2.340576 3.029744 1.799089 3.690427 0.000000 16 H 3.432865 3.868614 3.713494 1.807593 2.109565 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426114 -0.419571 -0.307298 2 6 0 -0.765358 -1.334756 0.466335 3 6 0 -0.100578 1.413139 0.519973 4 6 0 -1.115249 0.935687 -0.276340 5 1 0 -2.073639 -0.777943 -1.086380 6 1 0 -1.526080 1.575394 -1.035080 7 6 0 1.415050 -0.942439 -0.213647 8 1 0 1.811905 -1.519645 0.600352 9 1 0 1.240025 -1.482381 -1.119449 10 6 0 1.616345 0.422552 -0.244822 11 1 0 2.239842 0.883729 0.498964 12 1 0 1.581793 0.941449 -1.181853 13 1 0 0.196087 2.441877 0.448875 14 1 0 -0.915061 -2.386761 0.298323 15 1 0 0.109877 0.960581 1.466250 16 1 0 -0.409327 -1.083980 1.444790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4668296 3.5760551 2.3398644 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1736068533 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.601876870 A.U. after 13 cycles Convg = 0.3665D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002581584 0.000246274 0.000497545 2 6 0.000819432 -0.004109214 0.002707477 3 6 -0.000551731 0.000840250 -0.002699438 4 6 0.003582640 0.002451438 0.000664750 5 1 0.000654178 -0.001916713 -0.000183615 6 1 -0.000103674 -0.000134075 0.000000041 7 6 0.001681096 0.003597644 -0.001117598 8 1 -0.000531310 0.000071991 -0.000366353 9 1 -0.001699699 0.000703904 -0.001252266 10 6 -0.003502432 -0.002127691 0.001974847 11 1 -0.000622426 0.000686439 0.000194823 12 1 -0.000277366 -0.000820603 0.000770983 13 1 0.000844350 0.000585737 -0.001417731 14 1 0.000930628 0.001025384 -0.000498606 15 1 -0.000523970 0.001260394 0.000239376 16 1 0.001881869 -0.002361158 0.000485765 ------------------------------------------------------------------- Cartesian Forces: Max 0.004109214 RMS 0.001616590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003694244 RMS 0.001018063 Search for a saddle point. Step number 26 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 23 24 25 26 Eigenvalues --- -0.06850 -0.00543 0.01731 0.01811 0.01996 Eigenvalues --- 0.02219 0.02941 0.03679 0.03803 0.04000 Eigenvalues --- 0.04363 0.04718 0.05096 0.06015 0.06854 Eigenvalues --- 0.07063 0.08487 0.11299 0.13075 0.13656 Eigenvalues --- 0.14754 0.15810 0.16817 0.18154 0.18722 Eigenvalues --- 0.22915 0.23849 0.25059 0.25759 0.27974 Eigenvalues --- 0.33865 0.34002 0.35236 0.36614 0.37176 Eigenvalues --- 0.37737 0.37885 0.39274 0.40541 0.43866 Eigenvalues --- 0.53401 0.584261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10064 0.20415 -0.00095 0.39647 0.13380 R6 R7 R8 R9 R10 1 0.12076 -0.01855 -0.00679 -0.09175 0.16594 R11 R12 R13 R14 R15 1 0.40269 0.16170 0.21586 -0.00365 -0.02179 R16 R17 R18 R19 R20 1 -0.00446 -0.01394 -0.01936 -0.18360 0.21970 R21 R22 R23 R24 R25 1 0.12569 -0.01129 -0.01107 0.24843 0.07190 A1 A2 A3 A4 A5 1 0.00983 0.03700 -0.04422 0.03617 0.04527 A6 A7 A8 A9 A10 1 0.00764 0.03270 0.06506 -0.00583 -0.01812 A11 A12 A13 A14 A15 1 -0.05167 0.04786 0.00669 0.04586 0.03367 A16 A17 A18 D1 D2 1 0.03860 0.04906 0.01861 0.09160 -0.16055 D3 D4 D5 D6 D7 1 0.10194 -0.15020 0.03013 -0.07168 0.01093 D8 D9 D10 D11 D12 1 -0.09088 -0.06345 0.05169 0.15856 0.27370 D13 D14 D15 D16 1 -0.01425 0.22233 -0.24152 -0.00495 RFO step: Lambda0=5.667046374D-06 Lambda=-7.10573766D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.153 Iteration 1 RMS(Cart)= 0.03327091 RMS(Int)= 0.00046935 Iteration 2 RMS(Cart)= 0.00044793 RMS(Int)= 0.00009159 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58601 0.00047 0.00000 0.01636 0.01642 2.60243 R2 2.62823 0.00207 0.00000 -0.01014 -0.01006 2.61817 R3 2.03063 0.00019 0.00000 -0.00091 -0.00091 2.02972 R4 4.37930 -0.00213 0.00000 -0.10132 -0.10157 4.27773 R5 4.88940 -0.00150 0.00000 -0.11889 -0.11873 4.77067 R6 4.83935 -0.00099 0.00000 -0.08489 -0.08470 4.75464 R7 2.03297 -0.00059 0.00000 -0.00013 -0.00011 2.03286 R8 2.02388 0.00046 0.00000 -0.00263 -0.00261 2.02127 R9 2.59906 -0.00229 0.00000 0.01636 0.01639 2.61545 R10 5.47175 0.00121 0.00000 0.06088 0.06071 5.53246 R11 4.01494 0.00061 0.00000 0.08600 0.08590 4.10084 R12 4.53467 0.00001 0.00000 0.05973 0.05979 4.59446 R13 4.60918 -0.00041 0.00000 0.04331 0.04334 4.65252 R14 2.02771 0.00008 0.00000 -0.00139 -0.00145 2.02626 R15 2.02169 0.00051 0.00000 0.00023 0.00021 2.02190 R16 2.02976 0.00002 0.00000 -0.00016 -0.00016 2.02960 R17 2.02937 0.00040 0.00000 -0.00106 -0.00113 2.02825 R18 2.02002 0.00149 0.00000 0.00073 0.00065 2.02067 R19 2.60802 -0.00369 0.00000 -0.01697 -0.01692 2.59110 R20 5.27013 -0.00109 0.00000 -0.12933 -0.12937 5.14076 R21 4.66682 -0.00143 0.00000 -0.08139 -0.08143 4.58539 R22 2.03060 -0.00019 0.00000 0.00027 0.00024 2.03084 R23 2.02516 0.00004 0.00000 -0.00025 -0.00026 2.02490 R24 4.84597 0.00205 0.00000 0.10149 0.10159 4.94755 R25 4.42643 0.00093 0.00000 0.02669 0.02673 4.45317 A1 2.13078 -0.00021 0.00000 -0.00258 -0.00246 2.12832 A2 2.06895 0.00049 0.00000 -0.00523 -0.00530 2.06365 A3 2.06668 -0.00033 0.00000 0.00640 0.00632 2.07300 A4 2.09266 -0.00029 0.00000 -0.00201 -0.00206 2.09060 A5 2.11812 -0.00010 0.00000 -0.00368 -0.00372 2.11440 A6 2.00194 0.00035 0.00000 0.00115 0.00113 2.00307 A7 2.09258 -0.00001 0.00000 0.00393 0.00392 2.09650 A8 2.10644 -0.00046 0.00000 -0.00174 -0.00179 2.10465 A9 1.99301 0.00060 0.00000 0.00634 0.00626 1.99927 A10 2.11304 0.00003 0.00000 0.00304 0.00309 2.11613 A11 2.07047 -0.00021 0.00000 0.00531 0.00521 2.07568 A12 2.07650 0.00010 0.00000 -0.01170 -0.01177 2.06472 A13 2.01675 -0.00006 0.00000 -0.00442 -0.00447 2.01228 A14 2.08843 -0.00006 0.00000 0.00350 0.00357 2.09199 A15 2.09940 0.00017 0.00000 -0.00113 -0.00105 2.09835 A16 2.08688 -0.00043 0.00000 0.00411 0.00397 2.09085 A17 2.08741 -0.00088 0.00000 0.00580 0.00565 2.09306 A18 1.99997 0.00083 0.00000 0.00509 0.00489 2.00486 D1 -2.96207 -0.00131 0.00000 0.00647 0.00643 -2.95563 D2 0.59481 -0.00128 0.00000 0.01898 0.01899 0.61380 D3 -0.01947 -0.00164 0.00000 -0.00108 -0.00109 -0.02055 D4 -2.74577 -0.00161 0.00000 0.01143 0.01147 -2.73430 D5 0.02522 0.00008 0.00000 -0.01851 -0.01848 0.00673 D6 2.93479 -0.00032 0.00000 -0.03660 -0.03665 2.89814 D7 -2.91763 0.00033 0.00000 -0.00970 -0.00965 -2.92728 D8 -0.00806 -0.00008 0.00000 -0.02779 -0.02782 -0.03588 D9 3.02279 -0.00078 0.00000 -0.01544 -0.01549 3.00730 D10 0.11400 -0.00033 0.00000 0.00048 0.00037 0.11437 D11 -0.59028 -0.00031 0.00000 0.00699 0.00707 -0.58320 D12 2.78412 0.00014 0.00000 0.02292 0.02293 2.80705 D13 0.09230 -0.00041 0.00000 -0.03613 -0.03608 0.05623 D14 2.72351 -0.00123 0.00000 -0.00204 -0.00184 2.72167 D15 -2.61543 -0.00054 0.00000 -0.02970 -0.02992 -2.64535 D16 0.01578 -0.00135 0.00000 0.00439 0.00431 0.02009 Item Value Threshold Converged? Maximum Force 0.003694 0.000450 NO RMS Force 0.001018 0.000300 NO Maximum Displacement 0.086124 0.001800 NO RMS Displacement 0.033312 0.001200 NO Predicted change in Energy=-1.322273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199991 -0.098067 0.203028 2 6 0 -0.047386 -0.045773 1.556765 3 6 0 2.581811 0.129098 0.518815 4 6 0 1.483266 -0.009249 -0.311618 5 1 0 -0.598275 -0.402187 -0.448076 6 1 0 1.651300 -0.278547 -1.337657 7 6 0 1.236502 -1.747181 2.319054 8 1 0 1.093454 -1.428888 3.334043 9 1 0 0.526879 -2.461984 1.960062 10 6 0 2.478275 -1.658765 1.744392 11 1 0 3.314180 -1.319832 2.328615 12 1 0 2.732631 -2.295197 0.920720 13 1 0 3.573014 0.072518 0.113800 14 1 0 -1.026454 -0.288171 1.930792 15 1 0 2.506416 0.677135 1.434649 16 1 0 0.538320 0.573769 2.202660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377147 0.000000 3 C 2.413378 2.832066 0.000000 4 C 1.385476 2.415591 1.384037 0.000000 5 H 1.074083 2.109478 3.366020 2.122695 0.000000 6 H 2.124283 3.364133 2.116249 1.074017 2.422236 7 C 2.876021 2.263679 2.927650 3.162551 3.582238 8 H 3.517473 2.524528 3.545143 3.931688 4.268547 9 H 2.963466 2.516050 3.607443 3.477228 3.362717 10 C 3.162619 3.002651 2.170072 2.817467 3.981340 11 H 3.963458 3.676833 2.431283 3.469971 4.884607 12 H 3.428809 3.632211 2.462007 2.881862 4.068419 13 H 3.378512 3.899158 1.072250 2.134177 4.235647 14 H 2.127316 1.075745 3.897098 3.377113 2.419783 15 H 2.727164 2.656955 1.069945 2.137149 3.787967 16 H 2.136436 1.069609 2.684944 2.748531 3.044789 6 7 8 9 10 6 H 0.000000 7 C 3.962382 0.000000 8 H 4.843476 1.073302 0.000000 9 H 4.111772 1.069291 1.810005 0.000000 10 C 3.476767 1.371150 2.120746 2.121231 0.000000 11 H 4.158243 2.121193 2.440164 3.034697 1.074675 12 H 3.215030 2.119920 3.043275 2.444053 1.071531 13 H 2.433713 3.692388 4.332713 4.371650 2.618133 14 H 4.225306 2.720373 2.786461 2.671921 3.767811 15 H 3.054543 2.876136 3.168516 3.748159 2.356515 16 H 3.807756 2.426481 2.366186 3.045452 2.992932 11 12 13 14 15 11 H 0.000000 12 H 1.808785 0.000000 13 H 2.628885 2.638833 0.000000 14 H 4.479251 4.379397 4.958494 0.000000 15 H 2.332282 3.024906 1.802175 3.695828 0.000000 16 H 3.362586 3.832667 3.718058 1.807033 2.115166 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380255 -0.552582 -0.294070 2 6 0 -0.597095 -1.385797 0.473358 3 6 0 -0.253362 1.425119 0.507929 4 6 0 -1.219991 0.823510 -0.278999 5 1 0 -1.995839 -0.993089 -1.056084 6 1 0 -1.687532 1.409433 -1.048163 7 6 0 1.482466 -0.818038 -0.217527 8 1 0 1.924730 -1.370833 0.589193 9 1 0 1.345439 -1.365770 -1.125600 10 6 0 1.583870 0.549088 -0.244640 11 1 0 2.149998 1.057750 0.514101 12 1 0 1.507203 1.072391 -1.176550 13 1 0 -0.061331 2.475937 0.415052 14 1 0 -0.629722 -2.448782 0.311407 15 1 0 0.016399 1.005882 1.454635 16 1 0 -0.263135 -1.090712 1.445705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4578778 3.5808191 2.3347488 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0810447939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.602380781 A.U. after 14 cycles Convg = 0.7450D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007555647 -0.000026234 0.008868966 2 6 0.001282132 -0.003356766 -0.004398899 3 6 -0.009354568 -0.001352719 -0.004953496 4 6 0.015783943 0.001309053 0.005318477 5 1 0.000826105 -0.002279753 -0.000693757 6 1 -0.001016440 0.000963278 -0.000640193 7 6 -0.006176870 0.002671653 0.001051386 8 1 -0.000052918 -0.000316243 0.000358445 9 1 -0.001136045 -0.000081746 -0.000783389 10 6 0.004874823 0.000672053 -0.003113505 11 1 -0.000556978 0.000018005 -0.000145109 12 1 -0.000099082 -0.000755919 0.000893975 13 1 0.001002538 0.000225252 -0.001509939 14 1 0.000586444 0.001702959 -0.000736478 15 1 -0.000285011 0.001571605 -0.000277211 16 1 0.001877573 -0.000964477 0.000760727 ------------------------------------------------------------------- Cartesian Forces: Max 0.015783943 RMS 0.003732441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011305997 RMS 0.002172550 Search for a saddle point. Step number 27 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 Eigenvalues --- -0.06758 0.00182 0.00619 0.01729 0.02097 Eigenvalues --- 0.02220 0.02946 0.03679 0.03781 0.03999 Eigenvalues --- 0.04360 0.04604 0.05125 0.05994 0.07038 Eigenvalues --- 0.07172 0.08667 0.11820 0.13130 0.13666 Eigenvalues --- 0.14793 0.16033 0.16819 0.18249 0.18867 Eigenvalues --- 0.22972 0.23903 0.25110 0.26099 0.28696 Eigenvalues --- 0.33888 0.33982 0.35698 0.36608 0.37349 Eigenvalues --- 0.37773 0.37962 0.40426 0.43878 0.45813 Eigenvalues --- 0.53807 0.585941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.09763 0.20203 -0.00019 0.40112 0.14925 R6 R7 R8 R9 R10 1 0.12653 -0.01781 -0.00709 -0.09106 0.16032 R11 R12 R13 R14 R15 1 0.39957 0.16447 0.22479 -0.00288 -0.02190 R16 R17 R18 R19 R20 1 -0.00523 -0.01328 -0.01913 -0.18515 0.22887 R21 R22 R23 R24 R25 1 0.13456 -0.01138 -0.01046 0.25342 0.07392 A1 A2 A3 A4 A5 1 0.00754 0.03554 -0.04292 0.03539 0.04624 A6 A7 A8 A9 A10 1 0.00820 0.03015 0.06543 -0.00994 -0.01834 A11 A12 A13 A14 A15 1 -0.05439 0.05049 0.00776 0.04279 0.03297 A16 A17 A18 D1 D2 1 0.03594 0.04463 0.01538 0.08221 -0.16297 D3 D4 D5 D6 D7 1 0.07822 -0.16696 0.03937 -0.05610 0.03440 D8 D9 D10 D11 D12 1 -0.06106 -0.06090 0.04849 0.15625 0.26565 D13 D14 D15 D16 1 -0.00867 0.22242 -0.22658 0.00451 RFO step: Lambda0=2.826445249D-08 Lambda=-1.59339328D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04386629 RMS(Int)= 0.00094200 Iteration 2 RMS(Cart)= 0.00082950 RMS(Int)= 0.00017008 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00017008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60243 -0.00631 0.00000 -0.01314 -0.01304 2.58939 R2 2.61817 0.00601 0.00000 0.01619 0.01633 2.63450 R3 2.02972 0.00045 0.00000 0.00104 0.00104 2.03076 R4 4.27773 -0.00277 0.00000 -0.09163 -0.09207 4.18566 R5 4.77067 -0.00106 0.00000 -0.07764 -0.07733 4.69334 R6 4.75464 -0.00077 0.00000 -0.05179 -0.05159 4.70306 R7 2.03286 -0.00081 0.00000 -0.00267 -0.00262 2.03024 R8 2.02127 0.00079 0.00000 0.00313 0.00305 2.02432 R9 2.61545 -0.01131 0.00000 -0.02435 -0.02431 2.59114 R10 5.53246 0.00100 0.00000 0.05271 0.05229 5.58475 R11 4.10084 -0.00164 0.00000 0.06012 0.06005 4.16089 R12 4.59446 0.00007 0.00000 0.06678 0.06680 4.66126 R13 4.65252 -0.00026 0.00000 0.03496 0.03510 4.68762 R14 2.02626 0.00131 0.00000 0.00426 0.00409 2.03035 R15 2.02190 -0.00016 0.00000 0.00091 0.00098 2.02288 R16 2.02960 0.00021 0.00000 0.00032 0.00032 2.02992 R17 2.02825 0.00072 0.00000 0.00219 0.00205 2.03030 R18 2.02067 0.00141 0.00000 0.00324 0.00315 2.02382 R19 2.59110 0.00469 0.00000 0.00432 0.00448 2.59558 R20 5.14076 -0.00061 0.00000 -0.07931 -0.07940 5.06136 R21 4.58539 0.00038 0.00000 -0.06598 -0.06577 4.51961 R22 2.03084 -0.00054 0.00000 -0.00150 -0.00151 2.02934 R23 2.02490 -0.00014 0.00000 -0.00038 -0.00044 2.02446 R24 4.94755 0.00029 0.00000 0.08902 0.08932 5.03687 R25 4.45317 0.00190 0.00000 0.04539 0.04520 4.49837 A1 2.12832 0.00047 0.00000 -0.00927 -0.00924 2.11909 A2 2.06365 0.00067 0.00000 0.01431 0.01400 2.07765 A3 2.07300 -0.00107 0.00000 -0.01059 -0.01077 2.06224 A4 2.09060 -0.00049 0.00000 0.00406 0.00400 2.09460 A5 2.11440 0.00019 0.00000 -0.00583 -0.00577 2.10863 A6 2.00307 0.00034 0.00000 -0.00211 -0.00212 2.00095 A7 2.09650 -0.00108 0.00000 -0.00346 -0.00332 2.09318 A8 2.10465 0.00019 0.00000 0.00540 0.00530 2.10995 A9 1.99927 0.00075 0.00000 0.00060 0.00057 1.99984 A10 2.11613 0.00100 0.00000 0.00237 0.00245 2.11859 A11 2.07568 -0.00130 0.00000 -0.01097 -0.01114 2.06454 A12 2.06472 0.00051 0.00000 0.01227 0.01223 2.07695 A13 2.01228 0.00010 0.00000 -0.00295 -0.00311 2.00917 A14 2.09199 -0.00043 0.00000 -0.00304 -0.00296 2.08903 A15 2.09835 -0.00005 0.00000 -0.00300 -0.00300 2.09535 A16 2.09085 -0.00008 0.00000 -0.00061 -0.00062 2.09023 A17 2.09306 -0.00076 0.00000 -0.00037 -0.00029 2.09276 A18 2.00486 0.00036 0.00000 0.00386 0.00383 2.00869 D1 -2.95563 -0.00195 0.00000 -0.04891 -0.04884 -3.00447 D2 0.61380 -0.00214 0.00000 -0.03793 -0.03796 0.57584 D3 -0.02055 -0.00169 0.00000 -0.08116 -0.08135 -0.10190 D4 -2.73430 -0.00188 0.00000 -0.07018 -0.07047 -2.80477 D5 0.00673 0.00018 0.00000 0.00390 0.00385 0.01059 D6 2.89814 0.00118 0.00000 0.02251 0.02238 2.92052 D7 -2.92728 -0.00027 0.00000 0.03347 0.03325 -2.89403 D8 -0.03588 0.00072 0.00000 0.05209 0.05178 0.01590 D9 3.00730 0.00070 0.00000 -0.00738 -0.00752 2.99978 D10 0.11437 -0.00003 0.00000 -0.02266 -0.02292 0.09145 D11 -0.58320 0.00052 0.00000 -0.00073 -0.00081 -0.58402 D12 2.80705 -0.00022 0.00000 -0.01601 -0.01621 2.79084 D13 0.05623 -0.00061 0.00000 -0.04650 -0.04631 0.00992 D14 2.72167 -0.00166 0.00000 -0.03866 -0.03834 2.68333 D15 -2.64535 0.00036 0.00000 -0.02253 -0.02276 -2.66812 D16 0.02009 -0.00069 0.00000 -0.01469 -0.01480 0.00529 Item Value Threshold Converged? Maximum Force 0.011306 0.000450 NO RMS Force 0.002173 0.000300 NO Maximum Displacement 0.119141 0.001800 NO RMS Displacement 0.043854 0.001200 NO Predicted change in Energy=-8.576319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203643 -0.114373 0.221349 2 6 0 -0.018206 -0.050105 1.571988 3 6 0 2.584668 0.147649 0.498559 4 6 0 1.488454 -0.010676 -0.309751 5 1 0 -0.583611 -0.465233 -0.420493 6 1 0 1.635412 -0.271243 -1.341442 7 6 0 1.204525 -1.749053 2.296242 8 1 0 1.037812 -1.464872 3.318862 9 1 0 0.507202 -2.460196 1.902583 10 6 0 2.465501 -1.652902 1.760285 11 1 0 3.278174 -1.303193 2.368956 12 1 0 2.748974 -2.286956 0.944629 13 1 0 3.572314 0.094225 0.078961 14 1 0 -0.995697 -0.257791 1.966483 15 1 0 2.518378 0.701364 1.412286 16 1 0 0.596385 0.562034 2.200544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370246 0.000000 3 C 2.411385 2.822465 0.000000 4 C 1.394116 2.410917 1.371173 0.000000 5 H 1.074632 2.112343 3.355335 2.124228 0.000000 6 H 2.125297 3.357295 2.112382 1.074187 2.410362 7 C 2.824734 2.214958 2.955323 3.145436 3.496608 8 H 3.480556 2.483608 3.598207 3.935047 4.196554 9 H 2.901996 2.488751 3.617734 3.443461 3.250604 10 C 3.138693 2.961962 2.201849 2.817193 3.932357 11 H 3.934240 3.615454 2.466633 3.471190 4.837001 12 H 3.423735 3.613083 2.480580 2.888569 4.035883 13 H 3.378126 3.891247 1.074413 2.122398 4.223052 14 H 2.122375 1.074359 3.890783 3.378360 2.431152 15 H 2.727958 2.650372 1.070463 2.129120 3.787131 16 H 2.128141 1.071223 2.649855 2.724952 3.052458 6 7 8 9 10 6 H 0.000000 7 C 3.949978 0.000000 8 H 4.847711 1.074386 0.000000 9 H 4.072845 1.070958 1.810542 0.000000 10 C 3.495531 1.373519 2.121984 2.122948 0.000000 11 H 4.186960 2.122286 2.438787 3.038823 1.073878 12 H 3.244879 2.121678 3.039882 2.444019 1.071296 13 H 2.429548 3.731010 4.399028 4.386979 2.665397 14 H 4.226734 2.678354 2.724176 2.667091 3.737478 15 H 3.051001 2.917555 3.243406 3.778979 2.380434 16 H 3.784123 2.391676 2.356659 3.038191 2.931444 11 12 13 14 15 11 H 0.000000 12 H 1.810124 0.000000 13 H 2.698772 2.664075 0.000000 14 H 4.418237 4.379984 4.955137 0.000000 15 H 2.347500 3.033469 1.804759 3.684540 0.000000 16 H 3.270997 3.785195 3.684578 1.805996 2.082023 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296078 0.689315 -0.294842 2 6 0 0.439576 1.411183 0.494387 3 6 0 0.415837 -1.411180 0.497543 4 6 0 1.288892 -0.704771 -0.289144 5 1 0 1.825470 1.190483 -1.084405 6 1 0 1.824610 -1.219799 -1.064792 7 6 0 -1.527841 0.693778 -0.227166 8 1 0 -2.035961 1.221700 0.558594 9 1 0 -1.424255 1.235082 -1.145431 10 6 0 -1.527660 -0.679721 -0.234528 11 1 0 -2.042782 -1.217003 0.539547 12 1 0 -1.418864 -1.208890 -1.159633 13 1 0 0.338879 -2.477336 0.389135 14 1 0 0.374934 2.477664 0.381750 15 1 0 0.111997 -1.037700 1.453621 16 1 0 0.136680 1.044176 1.454115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4479961 3.6280052 2.3592020 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6421193495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.603177851 A.U. after 14 cycles Convg = 0.3726D-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 0.000148508 -0.000030172 0.000266125 2 6 0.000029575 -0.000515854 -0.000015552 3 6 -0.000306819 -0.000106250 -0.000855743 4 6 0.000456827 0.000313706 0.000606089 5 1 -0.000287185 0.000620023 0.000216690 6 1 0.000237066 -0.000351770 -0.000037948 7 6 -0.002555598 0.000141799 0.001518514 8 1 -0.000128361 0.000015180 -0.000419650 9 1 -0.000013887 0.000271623 -0.000111255 10 6 0.002708637 -0.000471817 -0.001183157 11 1 -0.000038427 0.000100203 -0.000064020 12 1 0.000041562 0.000134469 0.000314427 13 1 -0.000060951 0.000023480 -0.000055366 14 1 0.000134747 -0.000224584 -0.000027244 15 1 -0.000123633 0.000226130 0.000086608 16 1 -0.000242063 -0.000146167 -0.000238517 ------------------------------------------------------------------- Cartesian Forces: Max 0.002708637 RMS 0.000662784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002679155 RMS 0.000432817 Search for a saddle point. Step number 28 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Eigenvalues --- -0.06590 0.00584 0.01653 0.02009 0.02230 Eigenvalues --- 0.02289 0.02952 0.03711 0.03937 0.03986 Eigenvalues --- 0.04322 0.04556 0.05153 0.05990 0.07042 Eigenvalues --- 0.07545 0.08714 0.11973 0.13160 0.13695 Eigenvalues --- 0.15036 0.16165 0.16826 0.18266 0.18880 Eigenvalues --- 0.22976 0.23948 0.25366 0.26574 0.28855 Eigenvalues --- 0.33913 0.34023 0.35692 0.36637 0.37338 Eigenvalues --- 0.37783 0.37986 0.40530 0.43909 0.47854 Eigenvalues --- 0.54092 0.587911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.09314 0.20406 -0.00043 0.39878 0.12723 R6 R7 R8 R9 R10 1 0.11964 -0.01721 -0.00848 -0.09761 0.17730 R11 R12 R13 R14 R15 1 0.40993 0.16872 0.22465 -0.00360 -0.02002 R16 R17 R18 R19 R20 1 -0.00399 -0.01516 -0.01906 -0.17897 0.21938 R21 R22 R23 R24 R25 1 0.11902 -0.01281 -0.01137 0.25303 0.08319 A1 A2 A3 A4 A5 1 0.00982 0.02770 -0.03593 0.03204 0.04798 A6 A7 A8 A9 A10 1 0.01192 0.03116 0.06300 -0.00846 -0.01362 A11 A12 A13 A14 A15 1 -0.05391 0.04811 0.01561 0.04377 0.03330 A16 A17 A18 D1 D2 1 0.03472 0.04207 0.02126 0.10491 -0.14005 D3 D4 D5 D6 D7 1 0.10779 -0.13716 0.01828 -0.07133 0.00706 D8 D9 D10 D11 D12 1 -0.08255 -0.06471 0.03877 0.15692 0.26041 D13 D14 D15 D16 1 -0.01034 0.23104 -0.23994 0.00144 RFO step: Lambda0=1.094665090D-06 Lambda=-7.73696093D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01201799 RMS(Int)= 0.00007372 Iteration 2 RMS(Cart)= 0.00008085 RMS(Int)= 0.00001272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58939 -0.00050 0.00000 0.00022 0.00023 2.58962 R2 2.63450 0.00024 0.00000 0.00067 0.00068 2.63518 R3 2.03076 -0.00012 0.00000 -0.00045 -0.00045 2.03031 R4 4.18566 0.00020 0.00000 -0.01498 -0.01501 4.17065 R5 4.69334 -0.00040 0.00000 -0.02399 -0.02397 4.66937 R6 4.70306 -0.00012 0.00000 -0.01175 -0.01173 4.69133 R7 2.03024 -0.00018 0.00000 0.00009 0.00008 2.03033 R8 2.02432 -0.00019 0.00000 -0.00120 -0.00120 2.02312 R9 2.59114 -0.00066 0.00000 -0.00129 -0.00129 2.58985 R10 5.58475 0.00030 0.00000 0.01395 0.01392 5.59867 R11 4.16089 0.00001 0.00000 0.01757 0.01756 4.17845 R12 4.66126 0.00033 0.00000 0.01636 0.01636 4.67762 R13 4.68762 0.00023 0.00000 0.00712 0.00713 4.69474 R14 2.03035 0.00014 0.00000 -0.00032 -0.00034 2.03001 R15 2.02288 0.00023 0.00000 0.00122 0.00122 2.02410 R16 2.02992 0.00015 0.00000 0.00050 0.00050 2.03042 R17 2.03030 -0.00019 0.00000 -0.00143 -0.00144 2.02885 R18 2.02382 -0.00007 0.00000 -0.00006 -0.00007 2.02375 R19 2.59558 0.00268 0.00000 0.00686 0.00688 2.60245 R20 5.06136 0.00016 0.00000 -0.01850 -0.01850 5.04286 R21 4.51961 -0.00046 0.00000 -0.01599 -0.01599 4.50362 R22 2.02934 -0.00018 0.00000 -0.00021 -0.00021 2.02913 R23 2.02446 -0.00041 0.00000 -0.00137 -0.00137 2.02308 R24 5.03687 -0.00029 0.00000 0.01358 0.01362 5.05049 R25 4.49837 -0.00008 0.00000 0.01243 0.01243 4.51080 A1 2.11909 0.00019 0.00000 0.00085 0.00085 2.11993 A2 2.07765 -0.00041 0.00000 -0.00494 -0.00494 2.07270 A3 2.06224 0.00022 0.00000 0.00455 0.00455 2.06678 A4 2.09460 0.00009 0.00000 -0.00106 -0.00106 2.09354 A5 2.10863 -0.00017 0.00000 0.00030 0.00030 2.10893 A6 2.00095 0.00003 0.00000 0.00003 0.00003 2.00098 A7 2.09318 -0.00017 0.00000 0.00074 0.00076 2.09394 A8 2.10995 -0.00017 0.00000 -0.00226 -0.00226 2.10768 A9 1.99984 0.00016 0.00000 0.00211 0.00210 2.00194 A10 2.11859 0.00036 0.00000 0.00211 0.00210 2.12069 A11 2.06454 -0.00001 0.00000 0.00017 0.00017 2.06471 A12 2.07695 -0.00036 0.00000 -0.00229 -0.00229 2.07466 A13 2.00917 0.00000 0.00000 0.00066 0.00065 2.00982 A14 2.08903 0.00005 0.00000 0.00149 0.00150 2.09053 A15 2.09535 -0.00005 0.00000 -0.00183 -0.00182 2.09353 A16 2.09023 0.00013 0.00000 0.00023 0.00022 2.09045 A17 2.09276 0.00022 0.00000 0.00226 0.00225 2.09502 A18 2.00869 -0.00015 0.00000 0.00110 0.00109 2.00978 D1 -3.00447 0.00029 0.00000 0.00584 0.00585 -2.99862 D2 0.57584 0.00040 0.00000 0.00776 0.00777 0.58361 D3 -0.10190 0.00034 0.00000 0.00867 0.00866 -0.09323 D4 -2.80477 0.00045 0.00000 0.01059 0.01058 -2.79419 D5 0.01059 -0.00015 0.00000 -0.01181 -0.01182 -0.00123 D6 2.92052 -0.00025 0.00000 -0.01217 -0.01218 2.90834 D7 -2.89403 -0.00012 0.00000 -0.01336 -0.01336 -2.90739 D8 0.01590 -0.00022 0.00000 -0.01372 -0.01373 0.00217 D9 2.99978 0.00022 0.00000 -0.00193 -0.00195 2.99782 D10 0.09145 0.00028 0.00000 -0.00189 -0.00191 0.08954 D11 -0.58402 -0.00022 0.00000 0.00014 0.00014 -0.58388 D12 2.79084 -0.00016 0.00000 0.00018 0.00018 2.79102 D13 0.00992 -0.00037 0.00000 -0.01395 -0.01394 -0.00402 D14 2.68333 0.00008 0.00000 -0.00502 -0.00500 2.67833 D15 -2.66812 -0.00037 0.00000 -0.01491 -0.01493 -2.68305 D16 0.00529 0.00009 0.00000 -0.00598 -0.00599 -0.00070 Item Value Threshold Converged? Maximum Force 0.002679 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.031277 0.001800 NO RMS Displacement 0.012035 0.001200 NO Predicted change in Energy=-3.829720D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202989 -0.109885 0.223207 2 6 0 -0.014880 -0.054209 1.574999 3 6 0 2.586831 0.147467 0.490348 4 6 0 1.486962 -0.011052 -0.311777 5 1 0 -0.592153 -0.448682 -0.414986 6 1 0 1.630856 -0.275924 -1.343082 7 6 0 1.200150 -1.750802 2.293461 8 1 0 1.021856 -1.470308 3.314343 9 1 0 0.507883 -2.460704 1.888885 10 6 0 2.469724 -1.652714 1.768934 11 1 0 3.273878 -1.292697 2.382692 12 1 0 2.764789 -2.286017 0.957772 13 1 0 3.572534 0.088389 0.067410 14 1 0 -0.991865 -0.263639 1.969944 15 1 0 2.523819 0.705385 1.402503 16 1 0 0.600554 0.554071 2.205390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370368 0.000000 3 C 2.412529 2.825958 0.000000 4 C 1.394476 2.411911 1.370490 0.000000 5 H 1.074394 2.109240 3.358714 2.127179 0.000000 6 H 2.125943 3.357499 2.110596 1.074454 2.415155 7 C 2.823631 2.207014 2.962689 3.145832 3.499078 8 H 3.475115 2.470926 3.611273 3.936306 4.190064 9 H 2.897204 2.482543 3.616695 3.435448 3.250558 10 C 3.147647 2.960757 2.211142 2.826700 3.948960 11 H 3.936087 3.605849 2.475292 3.477908 4.846190 12 H 3.440634 3.617802 2.484350 2.901735 4.065627 13 H 3.378967 3.893931 1.074234 2.122094 4.226792 14 H 2.121888 1.074404 3.894262 3.378556 2.425263 15 H 2.727940 2.655509 1.071107 2.127701 3.787402 16 H 2.127897 1.070587 2.655558 2.727859 3.048677 6 7 8 9 10 6 H 0.000000 7 C 3.947812 0.000000 8 H 4.846550 1.073623 0.000000 9 H 4.059550 1.070923 1.810243 0.000000 10 C 3.504839 1.377159 2.125531 2.125101 0.000000 11 H 4.196992 2.125599 2.443589 3.042830 1.073767 12 H 3.258867 2.125704 3.042470 2.447675 1.070570 13 H 2.427412 3.737129 4.413397 4.382662 2.672604 14 H 4.225513 2.668566 2.705278 2.661374 3.735309 15 H 3.049359 2.928952 3.262617 3.784796 2.387013 16 H 3.787092 2.383214 2.346356 3.032759 2.924754 11 12 13 14 15 11 H 0.000000 12 H 1.810042 0.000000 13 H 2.712401 2.661390 0.000000 14 H 4.407481 4.384856 4.957550 0.000000 15 H 2.348551 3.033865 1.806367 3.690668 0.000000 16 H 3.254020 3.782402 3.690594 1.805515 2.089610 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.292896 -0.700303 -0.289423 2 6 0 -0.423414 -1.412833 0.494294 3 6 0 -0.431429 1.413113 0.492653 4 6 0 -1.296215 0.694169 -0.290613 5 1 0 -1.826172 -1.213544 -1.068219 6 1 0 -1.834242 1.201597 -1.070033 7 6 0 1.530097 -0.685933 -0.231185 8 1 0 2.039377 -1.219999 0.548606 9 1 0 1.423260 -1.219487 -1.153563 10 6 0 1.529823 0.691225 -0.229507 11 1 0 2.035839 1.223582 0.553767 12 1 0 1.423545 1.228185 -1.149561 13 1 0 -0.362112 2.478847 0.376961 14 1 0 -0.349382 -2.478685 0.381060 15 1 0 -0.126974 1.046235 1.451808 16 1 0 -0.118935 -1.043359 1.451863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4437523 3.6234716 2.3530503 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5114095104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.603203752 A.U. after 14 cycles Convg = 0.4235D-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 0.000110347 -0.000134154 0.000384708 2 6 0.000151657 -0.000127607 0.000067586 3 6 -0.000528496 -0.000090302 0.000348775 4 6 0.000053607 -0.000009822 0.000002621 5 1 0.000191274 0.000068999 -0.000364273 6 1 -0.000083277 -0.000102816 -0.000014788 7 6 0.000755065 0.000005649 -0.000683635 8 1 0.000100136 0.000004113 0.000103196 9 1 0.000150329 -0.000057538 0.000079941 10 6 -0.000971470 0.000501301 0.000220973 11 1 -0.000062424 -0.000077813 0.000097982 12 1 -0.000087827 -0.000196161 -0.000067803 13 1 0.000001855 0.000110483 -0.000026200 14 1 0.000051715 0.000068502 -0.000053811 15 1 0.000118342 -0.000159259 -0.000150400 16 1 0.000049166 0.000196428 0.000055129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971470 RMS 0.000264567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001101481 RMS 0.000208723 Search for a saddle point. Step number 29 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Eigenvalues --- -0.06475 -0.00042 0.01479 0.02003 0.02211 Eigenvalues --- 0.02425 0.02963 0.03439 0.03779 0.03977 Eigenvalues --- 0.04242 0.04579 0.05219 0.05991 0.06796 Eigenvalues --- 0.08520 0.08750 0.12150 0.13196 0.13739 Eigenvalues --- 0.15246 0.16127 0.16814 0.18219 0.18846 Eigenvalues --- 0.22986 0.23991 0.25429 0.27047 0.28912 Eigenvalues --- 0.33922 0.34217 0.35691 0.36673 0.37320 Eigenvalues --- 0.37785 0.37989 0.40568 0.43923 0.49220 Eigenvalues --- 0.54216 0.594711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.09316 0.20102 -0.00064 0.40214 0.12922 R6 R7 R8 R9 R10 1 0.13782 -0.01809 -0.00916 -0.09294 0.22094 R11 R12 R13 R14 R15 1 0.40786 0.15631 0.20116 -0.00354 -0.01960 R16 R17 R18 R19 R20 1 -0.00401 -0.01522 -0.01919 -0.17826 0.22451 R21 R22 R23 R24 R25 1 0.09408 -0.01355 -0.01078 0.24982 0.08306 A1 A2 A3 A4 A5 1 0.01252 0.03705 -0.04730 0.03355 0.04696 A6 A7 A8 A9 A10 1 0.01497 0.02741 0.06520 -0.00980 -0.01090 A11 A12 A13 A14 A15 1 -0.04020 0.02934 0.01764 0.04519 0.03633 A16 A17 A18 D1 D2 1 0.02902 0.03482 0.02949 0.08237 -0.17137 D3 D4 D5 D6 D7 1 0.08719 -0.16654 0.03693 -0.06680 0.02110 D8 D9 D10 D11 D12 1 -0.08262 -0.09512 0.01819 0.11933 0.23264 D13 D14 D15 D16 1 -0.01674 0.22048 -0.26311 -0.02590 RFO step: Lambda0=6.215954595D-08 Lambda=-4.77621341D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.110 Iteration 1 RMS(Cart)= 0.02703225 RMS(Int)= 0.00043482 Iteration 2 RMS(Cart)= 0.00047442 RMS(Int)= 0.00007591 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00007591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58962 0.00005 0.00000 -0.00947 -0.00945 2.58018 R2 2.63518 -0.00037 0.00000 -0.00159 -0.00156 2.63362 R3 2.03031 0.00005 0.00000 0.00092 0.00092 2.03123 R4 4.17065 -0.00025 0.00000 -0.09187 -0.09190 4.07875 R5 4.66937 0.00011 0.00000 -0.07320 -0.07316 4.59621 R6 4.69133 0.00007 0.00000 -0.07027 -0.07017 4.62115 R7 2.03033 -0.00001 0.00000 -0.00237 -0.00236 2.02797 R8 2.02312 0.00009 0.00000 0.00619 0.00623 2.02935 R9 2.58985 -0.00036 0.00000 -0.01135 -0.01135 2.57850 R10 5.59867 -0.00018 0.00000 0.03336 0.03330 5.63197 R11 4.17845 -0.00015 0.00000 0.07796 0.07784 4.25630 R12 4.67762 -0.00016 0.00000 0.08682 0.08686 4.76448 R13 4.69474 -0.00004 0.00000 0.08683 0.08682 4.78156 R14 2.03001 -0.00006 0.00000 0.00146 0.00143 2.03143 R15 2.02410 -0.00023 0.00000 -0.00292 -0.00296 2.02114 R16 2.03042 0.00003 0.00000 0.00032 0.00032 2.03074 R17 2.02885 0.00003 0.00000 0.00167 0.00165 2.03051 R18 2.02375 -0.00012 0.00000 -0.00196 -0.00201 2.02174 R19 2.60245 -0.00110 0.00000 -0.01677 -0.01676 2.58569 R20 5.04286 -0.00012 0.00000 -0.13379 -0.13381 4.90905 R21 4.50362 0.00022 0.00000 -0.00104 -0.00114 4.50249 R22 2.02913 0.00005 0.00000 0.00182 0.00180 2.03093 R23 2.02308 0.00016 0.00000 0.00441 0.00441 2.02750 R24 5.05049 0.00011 0.00000 0.11096 0.11101 5.16150 R25 4.51080 0.00002 0.00000 0.04687 0.04696 4.55776 A1 2.11993 0.00007 0.00000 0.00179 0.00184 2.12178 A2 2.07270 0.00036 0.00000 0.02571 0.02570 2.09841 A3 2.06678 -0.00041 0.00000 -0.02708 -0.02712 2.03967 A4 2.09354 -0.00009 0.00000 -0.00069 -0.00089 2.09265 A5 2.10893 0.00003 0.00000 -0.00680 -0.00704 2.10190 A6 2.00098 0.00003 0.00000 -0.00655 -0.00676 1.99422 A7 2.09394 -0.00003 0.00000 -0.00017 -0.00017 2.09377 A8 2.10768 0.00016 0.00000 0.00818 0.00818 2.11586 A9 2.00194 -0.00010 0.00000 -0.00382 -0.00385 1.99809 A10 2.12069 -0.00015 0.00000 -0.00055 -0.00056 2.12013 A11 2.06471 -0.00002 0.00000 0.00024 0.00022 2.06493 A12 2.07466 0.00018 0.00000 0.00263 0.00260 2.07726 A13 2.00982 0.00007 0.00000 -0.00918 -0.00938 2.00045 A14 2.09053 -0.00008 0.00000 -0.00334 -0.00348 2.08705 A15 2.09353 -0.00002 0.00000 -0.00106 -0.00116 2.09236 A16 2.09045 -0.00016 0.00000 -0.00031 -0.00028 2.09016 A17 2.09502 -0.00019 0.00000 -0.00007 -0.00008 2.09493 A18 2.00978 0.00019 0.00000 -0.00062 -0.00063 2.00915 D1 -2.99862 -0.00016 0.00000 0.02546 0.02546 -2.97316 D2 0.58361 -0.00009 0.00000 0.06382 0.06383 0.64743 D3 -0.09323 -0.00011 0.00000 0.02395 0.02401 -0.06923 D4 -2.79419 -0.00005 0.00000 0.06232 0.06237 -2.73182 D5 -0.00123 -0.00003 0.00000 -0.02742 -0.02737 -0.02860 D6 2.90834 0.00001 0.00000 -0.01559 -0.01557 2.89276 D7 -2.90739 -0.00018 0.00000 -0.03282 -0.03276 -2.94015 D8 0.00217 -0.00013 0.00000 -0.02099 -0.02096 -0.01878 D9 2.99782 0.00002 0.00000 0.01322 0.01317 3.01099 D10 0.08954 0.00000 0.00000 0.00163 0.00160 0.09114 D11 -0.58388 0.00007 0.00000 0.02322 0.02329 -0.56059 D12 2.79102 0.00005 0.00000 0.01163 0.01172 2.80274 D13 -0.00402 0.00020 0.00000 -0.00506 -0.00500 -0.00903 D14 2.67833 -0.00014 0.00000 -0.00769 -0.00761 2.67072 D15 -2.68305 0.00026 0.00000 0.03043 0.03031 -2.65274 D16 -0.00070 -0.00009 0.00000 0.02780 0.02770 0.02700 Item Value Threshold Converged? Maximum Force 0.001101 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.095823 0.001800 NO RMS Displacement 0.027076 0.001200 NO Predicted change in Energy=-7.123551D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211523 -0.113083 0.231651 2 6 0 0.004860 -0.077462 1.580820 3 6 0 2.588762 0.168129 0.475555 4 6 0 1.489740 -0.008095 -0.313695 5 1 0 -0.572533 -0.438850 -0.427520 6 1 0 1.626481 -0.271856 -1.346434 7 6 0 1.189126 -1.736193 2.291269 8 1 0 1.014996 -1.453690 3.313237 9 1 0 0.495216 -2.451546 1.902218 10 6 0 2.455186 -1.665140 1.777207 11 1 0 3.263448 -1.319961 2.395743 12 1 0 2.743319 -2.308835 0.968652 13 1 0 3.572281 0.125765 0.043706 14 1 0 -0.962611 -0.314346 1.980259 15 1 0 2.530711 0.714733 1.393038 16 1 0 0.593419 0.569110 2.204338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365370 0.000000 3 C 2.406207 2.821076 0.000000 4 C 1.393651 2.408084 1.364485 0.000000 5 H 1.074883 2.120710 3.343314 2.109852 0.000000 6 H 2.125480 3.352052 2.106944 1.074624 2.389132 7 C 2.798611 2.158383 2.980309 3.140467 3.489750 8 H 3.455281 2.432210 3.627598 3.933162 4.188485 9 H 2.887852 2.445408 3.644310 3.445258 3.258636 10 C 3.135546 2.926327 2.252335 2.837210 3.941027 11 H 3.931170 3.581383 2.521256 3.494008 4.843750 12 H 3.431398 3.585099 2.530293 2.917067 4.054752 13 H 3.374473 3.889796 1.074988 2.117222 4.209552 14 H 2.115828 1.073157 3.887050 3.371949 2.442347 15 H 2.722633 2.653819 1.069542 2.125803 3.778267 16 H 2.121963 1.073886 2.670368 2.734419 3.049935 6 7 8 9 10 6 H 0.000000 7 C 3.945687 0.000000 8 H 4.845944 1.074498 0.000000 9 H 4.072413 1.069860 1.804677 0.000000 10 C 3.519251 1.368290 2.116187 2.115548 0.000000 11 H 4.216879 2.118249 2.432122 3.031033 1.074719 12 H 3.279670 2.119611 3.035696 2.438417 1.072905 13 H 2.424197 3.768004 4.441195 4.423226 2.731349 14 H 4.215695 2.597758 2.643078 2.588237 3.680654 15 H 3.048884 2.934912 3.269038 3.798397 2.411863 16 H 3.792416 2.382613 2.345016 3.037314 2.939471 11 12 13 14 15 11 H 0.000000 12 H 1.812455 0.000000 13 H 2.778053 2.733127 0.000000 14 H 4.363882 4.328423 4.950675 0.000000 15 H 2.383758 3.060599 1.803455 3.688784 0.000000 16 H 3.276321 3.798889 3.706549 1.803312 2.105354 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.212955 0.812405 -0.283655 2 6 0 0.270381 1.427020 0.489675 3 6 0 0.583411 -1.376634 0.491984 4 6 0 1.356783 -0.573759 -0.294850 5 1 0 1.716452 1.359258 -1.060067 6 1 0 1.941123 -1.019210 -1.079029 7 6 0 -1.572958 0.554560 -0.217099 8 1 0 -2.128187 1.031835 0.569334 9 1 0 -1.531622 1.107232 -1.132220 10 6 0 -1.470057 -0.809673 -0.239343 11 1 0 -1.937458 -1.392528 0.533210 12 1 0 -1.323260 -1.321964 -1.170544 13 1 0 0.628992 -2.444603 0.378125 14 1 0 0.076574 2.475137 0.364950 15 1 0 0.236318 -1.047287 1.448528 16 1 0 0.037968 1.048617 1.467440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4690981 3.6309498 2.3619013 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9293236491 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.602545962 A.U. after 14 cycles Convg = 0.4350D-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 0.001117682 -0.001036998 -0.011183547 2 6 -0.001996639 0.003441750 0.006265493 3 6 0.005716024 -0.002187263 0.002086768 4 6 -0.002522440 0.001892672 -0.000485448 5 1 -0.001641588 -0.001737928 0.002969160 6 1 -0.000185541 0.000407508 0.000073457 7 6 -0.006871688 -0.000917700 0.004638243 8 1 0.000317336 -0.000091645 -0.000050276 9 1 -0.000684092 -0.000627564 -0.000783942 10 6 0.009433927 0.000552453 -0.003927519 11 1 -0.000345735 0.000849995 -0.001230006 12 1 -0.000229982 0.001783885 0.000534689 13 1 -0.000245965 -0.000837534 0.000523374 14 1 -0.001600727 0.001187375 -0.000093139 15 1 -0.000637335 0.000010217 0.001055072 16 1 0.000376762 -0.002689221 -0.000392377 ------------------------------------------------------------------- Cartesian Forces: Max 0.011183547 RMS 0.003044966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008565229 RMS 0.001841397 Search for a saddle point. Step number 30 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 27 28 29 30 Eigenvalues --- -0.06643 0.00498 0.01491 0.02127 0.02145 Eigenvalues --- 0.02444 0.02901 0.03447 0.03772 0.03991 Eigenvalues --- 0.04293 0.04539 0.05184 0.06013 0.06801 Eigenvalues --- 0.08626 0.09658 0.12525 0.13294 0.13803 Eigenvalues --- 0.15482 0.16375 0.16856 0.18221 0.18903 Eigenvalues --- 0.22975 0.24226 0.25423 0.28632 0.29514 Eigenvalues --- 0.33993 0.34660 0.35718 0.36729 0.37362 Eigenvalues --- 0.37796 0.38009 0.40805 0.43946 0.49267 Eigenvalues --- 0.54287 0.593821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11658 0.19418 0.00099 0.43657 0.14991 R6 R7 R8 R9 R10 1 0.15259 -0.01657 -0.00925 -0.11009 0.18165 R11 R12 R13 R14 R15 1 0.37652 0.12987 0.18226 -0.00518 -0.02046 R16 R17 R18 R19 R20 1 -0.00317 -0.01620 -0.02248 -0.19967 0.28681 R21 R22 R23 R24 R25 1 0.07640 -0.01295 -0.00904 0.20511 0.06710 A1 A2 A3 A4 A5 1 0.01859 0.03576 -0.05547 0.03617 0.05346 A6 A7 A8 A9 A10 1 0.01812 0.02744 0.06516 -0.01374 -0.01195 A11 A12 A13 A14 A15 1 -0.03240 0.02846 0.02371 0.04828 0.04050 A16 A17 A18 D1 D2 1 0.02932 0.03444 0.02762 0.07246 -0.18880 D3 D4 D5 D6 D7 1 0.05947 -0.20179 0.03742 -0.04179 0.03852 D8 D9 D10 D11 D12 1 -0.04069 -0.09733 -0.01006 0.11285 0.20011 D13 D14 D15 D16 1 -0.00212 0.22845 -0.26144 -0.03086 RFO step: Lambda0=7.608979490D-05 Lambda=-1.30853070D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02291369 RMS(Int)= 0.00031981 Iteration 2 RMS(Cart)= 0.00035634 RMS(Int)= 0.00005589 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00005589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58018 0.00627 0.00000 0.01118 0.01119 2.59137 R2 2.63362 0.00124 0.00000 0.00179 0.00180 2.63542 R3 2.03123 -0.00010 0.00000 -0.00089 -0.00089 2.03035 R4 4.07875 0.00095 0.00000 0.07909 0.07907 4.15782 R5 4.59621 -0.00030 0.00000 0.06586 0.06589 4.66210 R6 4.62115 0.00019 0.00000 0.06226 0.06233 4.68348 R7 2.02797 0.00015 0.00000 0.00176 0.00176 2.02974 R8 2.02935 -0.00123 0.00000 -0.00550 -0.00547 2.02388 R9 2.57850 0.00529 0.00000 0.01156 0.01156 2.59006 R10 5.63197 0.00142 0.00000 -0.02461 -0.02464 5.60733 R11 4.25630 -0.00089 0.00000 -0.06451 -0.06460 4.19169 R12 4.76448 -0.00017 0.00000 -0.07258 -0.07256 4.69193 R13 4.78156 -0.00086 0.00000 -0.07146 -0.07148 4.71008 R14 2.03143 0.00064 0.00000 -0.00106 -0.00109 2.03034 R15 2.02114 0.00109 0.00000 0.00237 0.00234 2.02348 R16 2.03074 -0.00019 0.00000 -0.00031 -0.00031 2.03044 R17 2.03051 0.00002 0.00000 -0.00127 -0.00128 2.02923 R18 2.02174 0.00106 0.00000 0.00195 0.00192 2.02366 R19 2.58569 0.00857 0.00000 0.01617 0.01618 2.60187 R20 4.90905 0.00171 0.00000 0.11530 0.11530 5.02435 R21 4.50249 -0.00098 0.00000 0.00375 0.00367 4.50616 R22 2.03093 -0.00062 0.00000 -0.00169 -0.00170 2.02922 R23 2.02750 -0.00114 0.00000 -0.00389 -0.00388 2.02362 R24 5.16150 -0.00173 0.00000 -0.08961 -0.08957 5.07193 R25 4.55776 -0.00039 0.00000 -0.03985 -0.03977 4.51799 A1 2.12178 -0.00162 0.00000 -0.00259 -0.00257 2.11921 A2 2.09841 -0.00259 0.00000 -0.02176 -0.02176 2.07665 A3 2.03967 0.00419 0.00000 0.02411 0.02409 2.06376 A4 2.09265 0.00014 0.00000 0.00084 0.00070 2.09335 A5 2.10190 0.00028 0.00000 0.00569 0.00552 2.10742 A6 1.99422 -0.00003 0.00000 0.00658 0.00642 2.00064 A7 2.09377 -0.00009 0.00000 0.00004 0.00005 2.09382 A8 2.11586 -0.00057 0.00000 -0.00685 -0.00684 2.10902 A9 1.99809 0.00052 0.00000 0.00361 0.00358 2.00167 A10 2.12013 0.00103 0.00000 0.00048 0.00045 2.12058 A11 2.06493 -0.00051 0.00000 -0.00098 -0.00100 2.06394 A12 2.07726 -0.00056 0.00000 -0.00189 -0.00192 2.07534 A13 2.00045 0.00038 0.00000 0.00867 0.00855 2.00900 A14 2.08705 -0.00046 0.00000 0.00210 0.00200 2.08905 A15 2.09236 0.00001 0.00000 0.00089 0.00083 2.09320 A16 2.09016 0.00080 0.00000 -0.00009 -0.00007 2.09009 A17 2.09493 0.00013 0.00000 -0.00090 -0.00092 2.09401 A18 2.00915 -0.00036 0.00000 0.00147 0.00147 2.01062 D1 -2.97316 -0.00048 0.00000 -0.02516 -0.02515 -2.99831 D2 0.64743 -0.00140 0.00000 -0.05813 -0.05811 0.58933 D3 -0.06923 0.00000 0.00000 -0.02317 -0.02313 -0.09236 D4 -2.73182 -0.00091 0.00000 -0.05614 -0.05609 -2.78791 D5 -0.02860 0.00095 0.00000 0.02622 0.02627 -0.00233 D6 2.89276 0.00065 0.00000 0.01353 0.01355 2.90632 D7 -2.94015 0.00133 0.00000 0.03013 0.03019 -2.90996 D8 -0.01878 0.00103 0.00000 0.01744 0.01747 -0.00131 D9 3.01099 0.00028 0.00000 -0.00987 -0.00991 3.00109 D10 0.09114 0.00057 0.00000 0.00280 0.00278 0.09392 D11 -0.56059 0.00001 0.00000 -0.01767 -0.01760 -0.57819 D12 2.80274 0.00030 0.00000 -0.00500 -0.00492 2.79783 D13 -0.00903 -0.00106 0.00000 0.00630 0.00634 -0.00269 D14 2.67072 0.00025 0.00000 0.00783 0.00788 2.67860 D15 -2.65274 -0.00099 0.00000 -0.02230 -0.02238 -2.67512 D16 0.02700 0.00031 0.00000 -0.02077 -0.02084 0.00616 Item Value Threshold Converged? Maximum Force 0.008565 0.000450 NO RMS Force 0.001841 0.000300 NO Maximum Displacement 0.086126 0.001800 NO RMS Displacement 0.022894 0.001200 NO Predicted change in Energy=-6.583897D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204485 -0.112238 0.223281 2 6 0 -0.012002 -0.056678 1.576238 3 6 0 2.587765 0.152746 0.489197 4 6 0 1.488037 -0.010140 -0.312435 5 1 0 -0.588260 -0.452254 -0.417271 6 1 0 1.631645 -0.276855 -1.343311 7 6 0 1.197609 -1.748687 2.293832 8 1 0 1.022723 -1.467758 3.315395 9 1 0 0.504472 -2.459856 1.893112 10 6 0 2.466868 -1.655278 1.768500 11 1 0 3.272943 -1.299948 2.382557 12 1 0 2.757827 -2.289647 0.956315 13 1 0 3.573558 0.099123 0.065293 14 1 0 -0.987669 -0.268770 1.972169 15 1 0 2.523518 0.706796 1.403239 16 1 0 0.600407 0.558124 2.203931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371293 0.000000 3 C 2.412665 2.825651 0.000000 4 C 1.394605 2.412337 1.370601 0.000000 5 H 1.074413 2.112495 3.357804 2.125433 0.000000 6 H 2.125582 3.357651 2.111115 1.074460 2.411700 7 C 2.819830 2.200225 2.967270 3.146350 3.495733 8 H 3.473919 2.467076 3.614247 3.937298 4.190383 9 H 2.896487 2.478390 3.624469 3.439904 3.249985 10 C 3.144368 2.955889 2.218148 2.827522 3.944448 11 H 3.935552 3.603711 2.482861 3.480298 4.844225 12 H 3.434823 3.611427 2.492469 2.901421 4.056976 13 H 3.379392 3.894030 1.074410 2.122266 4.225827 14 H 2.122343 1.074091 3.893663 3.378672 2.429530 15 H 2.727826 2.653616 1.070781 2.128322 3.786927 16 H 2.128171 1.070992 2.655982 2.728169 3.050327 6 7 8 9 10 6 H 0.000000 7 C 3.947592 0.000000 8 H 4.846913 1.073823 0.000000 9 H 4.063304 1.070876 1.809898 0.000000 10 C 3.504427 1.376851 2.124524 2.124587 0.000000 11 H 4.197936 2.125147 2.441687 3.041278 1.073817 12 H 3.256976 2.125058 3.041603 2.446256 1.070852 13 H 2.428281 3.745120 4.418714 4.394153 2.683952 14 H 4.225314 2.658770 2.698796 2.652092 3.727963 15 H 3.050663 2.929263 3.261503 3.787374 2.390819 16 H 3.787290 2.384556 2.349021 3.035460 2.927871 11 12 13 14 15 11 H 0.000000 12 H 1.810805 0.000000 13 H 2.723506 2.676856 0.000000 14 H 4.402790 4.375459 4.957450 0.000000 15 H 2.355360 3.038636 1.806087 3.688339 0.000000 16 H 3.259876 3.784284 3.691082 1.805396 2.088436 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278005 0.722592 -0.290727 2 6 0 0.394925 1.417594 0.495140 3 6 0 0.460489 -1.407296 0.494255 4 6 0 1.308885 -0.671671 -0.291638 5 1 0 1.801854 1.243281 -1.071002 6 1 0 1.854200 -1.167850 -1.073240 7 6 0 -1.540464 0.661262 -0.228201 8 1 0 -2.060192 1.182182 0.553862 9 1 0 -1.446912 1.200142 -1.148870 10 6 0 -1.517682 -0.715393 -0.232582 11 1 0 -2.017386 -1.259120 0.546996 12 1 0 -1.400806 -1.245670 -1.155550 13 1 0 0.414128 -2.474715 0.381010 14 1 0 0.299047 2.481399 0.382013 15 1 0 0.146690 -1.045095 1.451811 16 1 0 0.104431 1.042910 1.455478 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423339 3.6237135 2.3543948 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5041898639 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.603196517 A.U. after 13 cycles Convg = 0.2909D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000484540 0.000109436 0.000251966 2 6 0.000249701 -0.000054796 -0.000635853 3 6 -0.000425269 -0.000787563 0.000166455 4 6 -0.000153968 0.000030446 0.000579216 5 1 -0.000075122 -0.000095385 0.000117368 6 1 0.000018621 0.000132995 -0.000041375 7 6 0.000361153 0.000144369 -0.000238297 8 1 0.000066057 -0.000035068 0.000036197 9 1 0.000053328 -0.000011003 -0.000031421 10 6 -0.000260852 0.000514141 -0.000166180 11 1 -0.000044203 0.000092894 -0.000116392 12 1 0.000004831 0.000087718 0.000031022 13 1 -0.000092627 -0.000132558 0.000106019 14 1 -0.000222743 0.000137429 -0.000018292 15 1 0.000022923 0.000015620 -0.000034801 16 1 0.000013630 -0.000148675 -0.000005632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787563 RMS 0.000239764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000635533 RMS 0.000157180 Search for a saddle point. Step number 31 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 27 28 29 30 31 Eigenvalues --- -0.05875 0.00299 0.01921 0.02115 0.02213 Eigenvalues --- 0.02366 0.02753 0.03467 0.03745 0.03984 Eigenvalues --- 0.04186 0.04416 0.05173 0.06005 0.06856 Eigenvalues --- 0.08943 0.09655 0.12624 0.13327 0.13727 Eigenvalues --- 0.15622 0.16255 0.16823 0.18254 0.18923 Eigenvalues --- 0.22979 0.24108 0.25477 0.28843 0.29453 Eigenvalues --- 0.33952 0.34628 0.35720 0.36733 0.37349 Eigenvalues --- 0.37791 0.38033 0.40681 0.43938 0.49539 Eigenvalues --- 0.54275 0.601511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10656 0.19008 0.00047 0.42423 0.10889 R6 R7 R8 R9 R10 1 0.11094 -0.01493 -0.01470 -0.10412 0.18622 R11 R12 R13 R14 R15 1 0.39129 0.11952 0.18851 -0.00509 -0.02016 R16 R17 R18 R19 R20 1 -0.00320 -0.01934 -0.02509 -0.18669 0.26968 R21 R22 R23 R24 R25 1 0.02672 -0.01454 -0.01098 0.21381 0.04986 A1 A2 A3 A4 A5 1 0.01580 0.01806 -0.03700 0.03183 0.05530 A6 A7 A8 A9 A10 1 0.01862 0.02895 0.06718 -0.00982 -0.00747 A11 A12 A13 A14 A15 1 -0.02535 0.01747 0.02817 0.04839 0.04131 A16 A17 A18 D1 D2 1 0.03476 0.03475 0.03241 0.08152 -0.19600 D3 D4 D5 D6 D7 1 0.06114 -0.21638 0.03749 -0.03574 0.05060 D8 D9 D10 D11 D12 1 -0.02263 -0.09989 -0.02062 0.12535 0.20462 D13 D14 D15 D16 1 0.01427 0.27238 -0.27574 -0.01763 RFO step: Lambda0=7.344792580D-07 Lambda=-6.72942293D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01254313 RMS(Int)= 0.00006744 Iteration 2 RMS(Cart)= 0.00007601 RMS(Int)= 0.00001805 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59137 -0.00064 0.00000 -0.01102 -0.01101 2.58036 R2 2.63542 -0.00055 0.00000 -0.00181 -0.00180 2.63363 R3 2.03035 0.00002 0.00000 0.00040 0.00040 2.03075 R4 4.15782 -0.00006 0.00000 0.04346 0.04343 4.20125 R5 4.66210 0.00004 0.00000 0.03242 0.03245 4.69454 R6 4.68348 0.00014 0.00000 0.03006 0.03009 4.71357 R7 2.02974 0.00012 0.00000 0.00122 0.00123 2.03097 R8 2.02388 -0.00003 0.00000 -0.00059 -0.00059 2.02329 R9 2.59006 -0.00046 0.00000 -0.00483 -0.00482 2.58524 R10 5.60733 -0.00025 0.00000 -0.03302 -0.03305 5.57427 R11 4.19169 -0.00018 0.00000 -0.04277 -0.04277 4.14892 R12 4.69193 -0.00014 0.00000 -0.04416 -0.04416 4.64777 R13 4.71008 -0.00019 0.00000 -0.03859 -0.03858 4.67150 R14 2.03034 -0.00003 0.00000 -0.00082 -0.00082 2.02953 R15 2.02348 0.00003 0.00000 -0.00018 -0.00018 2.02330 R16 2.03044 0.00001 0.00000 0.00028 0.00028 2.03072 R17 2.02923 -0.00001 0.00000 -0.00004 -0.00005 2.02918 R18 2.02366 -0.00008 0.00000 -0.00057 -0.00058 2.02308 R19 2.60187 -0.00034 0.00000 -0.00876 -0.00875 2.59312 R20 5.02435 0.00008 0.00000 0.06158 0.06156 5.08591 R21 4.50616 -0.00014 0.00000 0.00333 0.00332 4.50948 R22 2.02922 0.00000 0.00000 -0.00011 -0.00011 2.02911 R23 2.02362 0.00001 0.00000 0.00022 0.00022 2.02384 R24 5.07193 -0.00015 0.00000 -0.05925 -0.05925 5.01268 R25 4.51799 -0.00014 0.00000 -0.02597 -0.02597 4.49202 A1 2.11921 0.00004 0.00000 0.00325 0.00328 2.12249 A2 2.07665 -0.00017 0.00000 -0.00125 -0.00127 2.07538 A3 2.06376 0.00012 0.00000 -0.00098 -0.00100 2.06275 A4 2.09335 -0.00009 0.00000 0.00146 0.00142 2.09477 A5 2.10742 0.00002 0.00000 0.00414 0.00411 2.11152 A6 2.00064 0.00001 0.00000 -0.00003 -0.00006 2.00058 A7 2.09382 -0.00002 0.00000 0.00004 0.00003 2.09385 A8 2.10902 -0.00002 0.00000 -0.00008 -0.00008 2.10894 A9 2.00167 0.00000 0.00000 -0.00212 -0.00213 1.99955 A10 2.12058 0.00006 0.00000 -0.00195 -0.00192 2.11866 A11 2.06394 -0.00001 0.00000 0.00114 0.00113 2.06506 A12 2.07534 -0.00004 0.00000 0.00036 0.00035 2.07569 A13 2.00900 0.00005 0.00000 0.00175 0.00170 2.01070 A14 2.08905 -0.00005 0.00000 0.00241 0.00238 2.09144 A15 2.09320 0.00002 0.00000 0.00247 0.00245 2.09564 A16 2.09009 0.00001 0.00000 0.00035 0.00035 2.09045 A17 2.09401 -0.00005 0.00000 0.00028 0.00028 2.09429 A18 2.01062 0.00000 0.00000 -0.00239 -0.00239 2.00823 D1 -2.99831 -0.00012 0.00000 -0.00350 -0.00351 -3.00182 D2 0.58933 0.00000 0.00000 -0.01786 -0.01787 0.57146 D3 -0.09236 -0.00011 0.00000 0.00134 0.00134 -0.09103 D4 -2.78791 0.00001 0.00000 -0.01302 -0.01303 -2.80093 D5 -0.00233 -0.00002 0.00000 0.00631 0.00631 0.00398 D6 2.90632 0.00001 0.00000 0.00415 0.00415 2.91047 D7 -2.90996 0.00002 0.00000 0.00155 0.00154 -2.90842 D8 -0.00131 0.00004 0.00000 -0.00061 -0.00062 -0.00193 D9 3.00109 -0.00002 0.00000 -0.00336 -0.00336 2.99773 D10 0.09392 -0.00005 0.00000 -0.00129 -0.00129 0.09263 D11 -0.57819 -0.00013 0.00000 -0.00959 -0.00959 -0.58778 D12 2.79783 -0.00016 0.00000 -0.00751 -0.00751 2.79031 D13 -0.00269 0.00002 0.00000 0.01066 0.01068 0.00799 D14 2.67860 -0.00007 0.00000 0.00574 0.00578 2.68437 D15 -2.67512 -0.00004 0.00000 -0.00572 -0.00575 -2.68088 D16 0.00616 -0.00013 0.00000 -0.01063 -0.01066 -0.00449 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.036061 0.001800 NO RMS Displacement 0.012555 0.001200 NO Predicted change in Energy=-3.394465D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202194 -0.109133 0.224314 2 6 0 -0.021391 -0.048961 1.570008 3 6 0 2.581836 0.141169 0.497520 4 6 0 1.486712 -0.013184 -0.307740 5 1 0 -0.590140 -0.444617 -0.419482 6 1 0 1.632826 -0.279976 -1.338400 7 6 0 1.209148 -1.752902 2.294578 8 1 0 1.034465 -1.467426 3.314886 9 1 0 0.515088 -2.463165 1.894676 10 6 0 2.470025 -1.649382 1.763110 11 1 0 3.277742 -1.290180 2.372639 12 1 0 2.761971 -2.282418 0.950087 13 1 0 3.568786 0.080040 0.078446 14 1 0 -1.000960 -0.253509 1.962020 15 1 0 2.518835 0.700554 1.408282 16 1 0 0.596787 0.551769 2.205097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365468 0.000000 3 C 2.408316 2.821909 0.000000 4 C 1.393655 2.408650 1.368052 0.000000 5 H 1.074625 2.106678 3.353427 2.124132 0.000000 6 H 2.125552 3.353899 2.109167 1.074610 2.411036 7 C 2.828767 2.223205 2.949778 3.142565 3.509297 8 H 3.476963 2.484245 3.594369 3.929729 4.198927 9 H 2.903356 2.494314 3.606389 3.434690 3.263647 10 C 3.143774 2.967455 2.195516 2.816464 3.947123 11 H 3.933086 3.615123 2.459495 3.467411 4.844732 12 H 3.435458 3.622118 2.472051 2.890992 4.060773 13 H 3.375056 3.889829 1.073979 2.119637 4.221358 14 H 2.118501 1.074742 3.890625 3.376105 2.424222 15 H 2.724737 2.653427 1.070685 2.125895 3.783895 16 H 2.125087 1.070681 2.650439 2.724975 3.047950 6 7 8 9 10 6 H 0.000000 7 C 3.943037 0.000000 8 H 4.839540 1.073797 0.000000 9 H 4.058132 1.070567 1.810593 0.000000 10 C 3.492211 1.372219 2.121780 2.121634 0.000000 11 H 4.183070 2.121151 2.439577 3.039177 1.073759 12 H 3.243750 2.121156 3.039863 2.444054 1.070968 13 H 2.425903 3.720055 4.392264 4.369400 2.652597 14 H 4.222595 2.691348 2.728882 2.680582 3.746434 15 H 3.048066 2.918946 3.246326 3.776334 2.377075 16 H 3.784382 2.386315 2.345281 3.031974 2.923943 11 12 13 14 15 11 H 0.000000 12 H 1.809478 0.000000 13 H 2.688035 2.644223 0.000000 14 H 4.421605 4.393192 4.953957 0.000000 15 H 2.338578 3.027735 1.804411 3.688607 0.000000 16 H 3.257048 3.780964 3.684827 1.805646 2.085981 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.314850 -0.658123 -0.290381 2 6 0 -0.478250 -1.402619 0.490856 3 6 0 -0.378896 1.417538 0.494226 4 6 0 -1.269123 0.734780 -0.288655 5 1 0 -1.869069 -1.146838 -1.070647 6 1 0 -1.787785 1.262826 -1.067721 7 6 0 1.512488 -0.726430 -0.231898 8 1 0 2.001967 -1.274627 0.551000 9 1 0 1.391647 -1.257547 -1.153542 10 6 0 1.545269 0.645392 -0.228041 11 1 0 2.066769 1.164087 0.554233 12 1 0 1.454049 1.185704 -1.148212 13 1 0 -0.270721 2.480144 0.381987 14 1 0 -0.444604 -2.470758 0.376760 15 1 0 -0.088631 1.039367 1.452923 16 1 0 -0.153453 -1.045597 1.446575 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4572656 3.6285857 2.3580088 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7804936143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.603156334 A.U. after 14 cycles Convg = 0.4258D-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 -0.001182235 -0.000191888 -0.002910566 2 6 -0.001155762 0.000544230 0.003383023 3 6 0.001468072 0.001571882 -0.000067273 4 6 0.000446998 -0.000116105 -0.001517933 5 1 -0.000003496 -0.000006070 0.000041496 6 1 -0.000084632 -0.000088990 0.000123797 7 6 -0.002040071 -0.000708248 0.001507323 8 1 -0.000133964 0.000051793 -0.000110804 9 1 -0.000249457 0.000095040 -0.000107833 10 6 0.002377912 -0.001137462 -0.000390782 11 1 0.000037598 0.000018780 0.000074945 12 1 -0.000048624 -0.000074054 0.000111497 13 1 0.000251974 0.000155164 -0.000201715 14 1 0.000401427 -0.000190254 -0.000017801 15 1 -0.000080858 0.000011404 0.000142499 16 1 -0.000004882 0.000064779 -0.000059874 ------------------------------------------------------------------- Cartesian Forces: Max 0.003383023 RMS 0.000965051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003318454 RMS 0.000658415 Search for a saddle point. Step number 32 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Eigenvalues --- -0.05733 0.00472 0.01416 0.02025 0.02198 Eigenvalues --- 0.02285 0.02754 0.03446 0.03740 0.03972 Eigenvalues --- 0.04143 0.04402 0.05175 0.05992 0.06911 Eigenvalues --- 0.09161 0.09681 0.12619 0.13330 0.13866 Eigenvalues --- 0.15533 0.16531 0.16816 0.18263 0.18932 Eigenvalues --- 0.22980 0.24243 0.25462 0.29033 0.31564 Eigenvalues --- 0.33971 0.35205 0.36210 0.36793 0.37421 Eigenvalues --- 0.37864 0.38090 0.41794 0.44044 0.49832 Eigenvalues --- 0.54583 0.599441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10767 0.18720 0.00056 0.43237 0.11027 R6 R7 R8 R9 R10 1 0.11764 -0.01388 -0.01566 -0.10506 0.18069 R11 R12 R13 R14 R15 1 0.38509 0.11231 0.18340 -0.00547 -0.02059 R16 R17 R18 R19 R20 1 -0.00256 -0.02011 -0.02620 -0.18530 0.28135 R21 R22 R23 R24 R25 1 0.02725 -0.01490 -0.01096 0.20324 0.04425 A1 A2 A3 A4 A5 1 0.01752 0.01465 -0.03432 0.02931 0.05665 A6 A7 A8 A9 A10 1 0.01713 0.02913 0.06774 -0.00948 -0.00705 A11 A12 A13 A14 A15 1 -0.02551 0.01776 0.02897 0.04680 0.03970 A16 A17 A18 D1 D2 1 0.03465 0.03427 0.03416 0.08791 -0.19313 D3 D4 D5 D6 D7 1 0.07251 -0.20852 0.03129 -0.03838 0.04039 D8 D9 D10 D11 D12 1 -0.02928 -0.09592 -0.02015 0.12886 0.20464 D13 D14 D15 D16 1 0.01769 0.27664 -0.27854 -0.01959 RFO step: Lambda0=5.035457041D-07 Lambda=-1.08515160D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00748418 RMS(Int)= 0.00002455 Iteration 2 RMS(Cart)= 0.00002388 RMS(Int)= 0.00000585 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58036 0.00332 0.00000 0.00991 0.00991 2.59027 R2 2.63363 0.00172 0.00000 0.00219 0.00220 2.63582 R3 2.03075 -0.00002 0.00000 -0.00029 -0.00029 2.03046 R4 4.20125 0.00044 0.00000 -0.02227 -0.02228 4.17896 R5 4.69454 -0.00023 0.00000 -0.01835 -0.01834 4.67621 R6 4.71357 -0.00034 0.00000 -0.01435 -0.01434 4.69923 R7 2.03097 -0.00043 0.00000 -0.00091 -0.00090 2.03006 R8 2.02329 -0.00005 0.00000 0.00018 0.00018 2.02347 R9 2.58524 0.00167 0.00000 0.00457 0.00457 2.58982 R10 5.57427 0.00085 0.00000 0.02070 0.02069 5.59496 R11 4.14892 0.00035 0.00000 0.02278 0.02279 4.17171 R12 4.64777 0.00036 0.00000 0.02381 0.02381 4.67158 R13 4.67150 0.00046 0.00000 0.01918 0.01918 4.69068 R14 2.02953 0.00028 0.00000 0.00053 0.00052 2.03005 R15 2.02330 0.00007 0.00000 0.00006 0.00006 2.02336 R16 2.03072 -0.00011 0.00000 -0.00027 -0.00027 2.03045 R17 2.02918 0.00003 0.00000 -0.00017 -0.00017 2.02901 R18 2.02308 0.00029 0.00000 0.00040 0.00039 2.02347 R19 2.59312 0.00239 0.00000 0.00807 0.00807 2.60119 R20 5.08591 0.00016 0.00000 -0.03037 -0.03037 5.05554 R21 4.50948 0.00013 0.00000 -0.00228 -0.00228 4.50720 R22 2.02911 -0.00009 0.00000 -0.00002 -0.00002 2.02909 R23 2.02384 -0.00026 0.00000 -0.00030 -0.00030 2.02353 R24 5.01268 0.00004 0.00000 0.03004 0.03005 5.04273 R25 4.49202 0.00015 0.00000 0.01479 0.01478 4.50681 A1 2.12249 -0.00039 0.00000 -0.00232 -0.00231 2.12017 A2 2.07538 0.00018 0.00000 0.00139 0.00138 2.07676 A3 2.06275 0.00019 0.00000 0.00049 0.00048 2.06324 A4 2.09477 0.00027 0.00000 -0.00079 -0.00080 2.09397 A5 2.11152 -0.00010 0.00000 -0.00290 -0.00291 2.10861 A6 2.00058 -0.00002 0.00000 0.00086 0.00085 2.00143 A7 2.09385 -0.00004 0.00000 -0.00018 -0.00018 2.09366 A8 2.10894 0.00000 0.00000 -0.00029 -0.00030 2.10864 A9 1.99955 0.00006 0.00000 0.00149 0.00149 2.00104 A10 2.11866 0.00001 0.00000 0.00108 0.00109 2.11975 A11 2.06506 -0.00005 0.00000 -0.00011 -0.00011 2.06495 A12 2.07569 0.00004 0.00000 -0.00061 -0.00062 2.07507 A13 2.01070 -0.00006 0.00000 -0.00030 -0.00032 2.01038 A14 2.09144 0.00005 0.00000 -0.00099 -0.00099 2.09044 A15 2.09564 -0.00003 0.00000 -0.00170 -0.00171 2.09394 A16 2.09045 0.00014 0.00000 -0.00057 -0.00057 2.08988 A17 2.09429 0.00013 0.00000 -0.00015 -0.00015 2.09415 A18 2.00823 -0.00005 0.00000 0.00176 0.00176 2.00999 D1 -3.00182 0.00039 0.00000 0.00115 0.00115 -3.00067 D2 0.57146 -0.00001 0.00000 0.00853 0.00853 0.57999 D3 -0.09103 0.00032 0.00000 -0.00102 -0.00102 -0.09205 D4 -2.80093 -0.00009 0.00000 0.00637 0.00637 -2.79457 D5 0.00398 0.00009 0.00000 -0.00512 -0.00513 -0.00115 D6 2.91047 0.00005 0.00000 -0.00347 -0.00347 2.90700 D7 -2.90842 0.00016 0.00000 -0.00309 -0.00309 -2.91152 D8 -0.00193 0.00013 0.00000 -0.00144 -0.00144 -0.00337 D9 2.99773 0.00012 0.00000 0.00151 0.00151 2.99924 D10 0.09263 0.00017 0.00000 -0.00022 -0.00022 0.09241 D11 -0.58778 0.00016 0.00000 0.00451 0.00451 -0.58327 D12 2.79031 0.00020 0.00000 0.00278 0.00277 2.79309 D13 0.00799 -0.00031 0.00000 -0.00929 -0.00928 -0.00128 D14 2.68437 0.00019 0.00000 -0.00629 -0.00628 2.67810 D15 -2.68088 -0.00021 0.00000 -0.00172 -0.00173 -2.68260 D16 -0.00449 0.00029 0.00000 0.00128 0.00127 -0.00322 Item Value Threshold Converged? Maximum Force 0.003318 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.018798 0.001800 NO RMS Displacement 0.007476 0.001200 NO Predicted change in Energy=-5.430467D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202119 -0.110167 0.223392 2 6 0 -0.016642 -0.052504 1.575308 3 6 0 2.585486 0.146704 0.492016 4 6 0 1.486650 -0.012496 -0.311356 5 1 0 -0.591202 -0.446231 -0.418633 6 1 0 1.631347 -0.280037 -1.341872 7 6 0 1.201988 -1.752338 2.293534 8 1 0 1.024518 -1.471717 3.314611 9 1 0 0.510002 -2.462458 1.889252 10 6 0 2.469963 -1.651449 1.767432 11 1 0 3.274190 -1.291471 2.381088 12 1 0 2.764739 -2.285123 0.956141 13 1 0 3.571616 0.088038 0.069958 14 1 0 -0.994111 -0.259129 1.970152 15 1 0 2.522317 0.704938 1.403508 16 1 0 0.600945 0.554120 2.205511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370714 0.000000 3 C 2.412173 2.825646 0.000000 4 C 1.394817 2.412672 1.370472 0.000000 5 H 1.074474 2.112094 3.357410 2.125347 0.000000 6 H 2.126405 3.358211 2.110837 1.074467 2.412408 7 C 2.825235 2.211413 2.960725 3.145399 3.503897 8 H 3.476463 2.474542 3.608733 3.935801 4.195150 9 H 2.898819 2.486723 3.614917 3.434942 3.256402 10 C 3.146859 2.962557 2.207574 2.823903 3.949957 11 H 3.935575 3.607478 2.472095 3.475677 4.847074 12 H 3.440112 3.619950 2.482201 2.899119 4.066185 13 H 3.378807 3.893768 1.074257 2.121931 4.225307 14 H 2.122340 1.074263 3.893982 3.379391 2.429741 15 H 2.727707 2.655098 1.070716 2.127928 3.786738 16 H 2.128176 1.070776 2.653386 2.727663 3.050909 6 7 8 9 10 6 H 0.000000 7 C 3.945655 0.000000 8 H 4.844706 1.073705 0.000000 9 H 4.057159 1.070774 1.810508 0.000000 10 C 3.500259 1.376489 2.124942 2.124622 0.000000 11 H 4.193133 2.124638 2.442331 3.042014 1.073751 12 H 3.253584 2.124775 3.041773 2.446627 1.070807 13 H 2.427630 3.734490 4.410025 4.380449 2.668496 14 H 4.226461 2.675276 2.711605 2.669000 3.738911 15 H 3.049773 2.928074 3.260912 3.783880 2.384899 16 H 3.787014 2.385110 2.348091 3.034473 2.923983 11 12 13 14 15 11 H 0.000000 12 H 1.810348 0.000000 13 H 2.707919 2.658620 0.000000 14 H 4.410554 4.388829 4.957532 0.000000 15 H 2.346619 3.033046 1.805533 3.689956 0.000000 16 H 3.253195 3.782093 3.688185 1.805815 2.087493 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297773 -0.691748 -0.290194 2 6 0 -0.434667 -1.411586 0.494496 3 6 0 -0.420558 1.414024 0.493895 4 6 0 -1.290399 0.703049 -0.291015 5 1 0 -1.838319 -1.197341 -1.069091 6 1 0 -1.822441 1.215014 -1.071593 7 6 0 1.526870 -0.694485 -0.232471 8 1 0 2.032782 -1.231959 0.547283 9 1 0 1.416814 -1.226456 -1.155213 10 6 0 1.532738 0.681987 -0.228699 11 1 0 2.042376 1.210342 0.554915 12 1 0 1.430223 1.220126 -1.148766 13 1 0 -0.343339 2.479424 0.379927 14 1 0 -0.369915 -2.478036 0.382547 15 1 0 -0.119391 1.044457 1.452618 16 1 0 -0.126057 -1.043025 1.451305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4435182 3.6232845 2.3537622 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5145943049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.603205737 A.U. after 12 cycles Convg = 0.1591D-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 0.000341227 0.000158424 0.000268094 2 6 0.000326241 -0.000184511 -0.000688462 3 6 -0.000281148 -0.000145337 -0.000188864 4 6 0.000006016 0.000049780 0.000505768 5 1 -0.000088577 -0.000075094 0.000178073 6 1 -0.000095625 0.000028292 -0.000007068 7 6 0.000354540 0.000176157 -0.000308574 8 1 0.000022582 -0.000000120 0.000021089 9 1 0.000019288 -0.000039975 0.000033683 10 6 -0.000484566 0.000028695 0.000124521 11 1 0.000008777 -0.000078491 0.000062189 12 1 -0.000044832 -0.000046454 0.000042506 13 1 0.000015837 0.000047702 -0.000036789 14 1 0.000001498 -0.000044103 -0.000008174 15 1 -0.000023714 0.000057777 0.000038615 16 1 -0.000077544 0.000067257 -0.000036606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688462 RMS 0.000194914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000737647 RMS 0.000152719 Search for a saddle point. Step number 33 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Eigenvalues --- -0.05578 0.00094 0.01686 0.01944 0.02186 Eigenvalues --- 0.02381 0.02725 0.03217 0.03753 0.03978 Eigenvalues --- 0.04140 0.04404 0.05194 0.05975 0.07000 Eigenvalues --- 0.09659 0.10454 0.12623 0.13368 0.13896 Eigenvalues --- 0.15575 0.16526 0.16832 0.18300 0.18971 Eigenvalues --- 0.22980 0.24272 0.25567 0.29148 0.31974 Eigenvalues --- 0.34025 0.35336 0.36366 0.36853 0.37420 Eigenvalues --- 0.37878 0.38142 0.42069 0.44151 0.50457 Eigenvalues --- 0.54584 0.601381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11233 0.18003 -0.00069 0.43184 0.10728 R6 R7 R8 R9 R10 1 0.12030 -0.01395 -0.01862 -0.10719 0.19763 R11 R12 R13 R14 R15 1 0.38628 0.10626 0.17853 -0.00574 -0.01647 R16 R17 R18 R19 R20 1 -0.00292 -0.02032 -0.02541 -0.18440 0.27559 R21 R22 R23 R24 R25 1 0.01873 -0.01524 -0.01443 0.20192 0.04848 A1 A2 A3 A4 A5 1 0.01957 -0.00297 -0.01815 0.02531 0.06116 A6 A7 A8 A9 A10 1 0.01977 0.02937 0.06314 -0.00599 -0.00422 A11 A12 A13 A14 A15 1 -0.02759 0.01789 0.03357 0.04836 0.03946 A16 A17 A18 D1 D2 1 0.03121 0.02957 0.04136 0.08808 -0.19598 D3 D4 D5 D6 D7 1 0.07786 -0.20620 0.03321 -0.03280 0.04144 D8 D9 D10 D11 D12 1 -0.02457 -0.10691 -0.03459 0.11793 0.19025 D13 D14 D15 D16 1 0.01345 0.27338 -0.29285 -0.03292 RFO step: Lambda0=2.410655085D-09 Lambda=-3.59737551D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01800969 RMS(Int)= 0.00013653 Iteration 2 RMS(Cart)= 0.00017870 RMS(Int)= 0.00003786 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59027 -0.00074 0.00000 -0.00822 -0.00820 2.58208 R2 2.63582 -0.00044 0.00000 -0.00709 -0.00705 2.62877 R3 2.03046 -0.00002 0.00000 -0.00054 -0.00054 2.02992 R4 4.17896 -0.00012 0.00000 -0.05158 -0.05160 4.12736 R5 4.67621 0.00009 0.00000 -0.03521 -0.03517 4.64104 R6 4.69923 0.00002 0.00000 -0.02455 -0.02449 4.67474 R7 2.03006 0.00010 0.00000 0.00060 0.00063 2.03069 R8 2.02347 -0.00004 0.00000 0.00011 0.00012 2.02359 R9 2.58982 -0.00035 0.00000 -0.00558 -0.00557 2.58425 R10 5.59496 -0.00014 0.00000 0.03381 0.03376 5.62872 R11 4.17171 0.00000 0.00000 0.05360 0.05356 4.22527 R12 4.67158 -0.00002 0.00000 0.05829 0.05831 4.72990 R13 4.69068 0.00004 0.00000 0.04862 0.04863 4.73931 R14 2.03005 -0.00003 0.00000 0.00054 0.00053 2.03058 R15 2.02336 0.00005 0.00000 0.00205 0.00205 2.02541 R16 2.03045 -0.00001 0.00000 0.00012 0.00012 2.03057 R17 2.02901 -0.00002 0.00000 0.00107 0.00105 2.03006 R18 2.02347 -0.00001 0.00000 0.00174 0.00171 2.02518 R19 2.60119 -0.00050 0.00000 -0.00534 -0.00534 2.59585 R20 5.05554 -0.00016 0.00000 -0.06981 -0.06986 4.98568 R21 4.50720 0.00004 0.00000 -0.00199 -0.00202 4.50519 R22 2.02909 0.00003 0.00000 0.00079 0.00078 2.02988 R23 2.02353 -0.00004 0.00000 -0.00032 -0.00033 2.02320 R24 5.04273 0.00010 0.00000 0.07889 0.07890 5.12163 R25 4.50681 0.00004 0.00000 0.03057 0.03060 4.53740 A1 2.12017 0.00002 0.00000 -0.00089 -0.00082 2.11936 A2 2.07676 -0.00021 0.00000 -0.00971 -0.00976 2.06701 A3 2.06324 0.00018 0.00000 0.01166 0.01162 2.07486 A4 2.09397 -0.00010 0.00000 -0.00371 -0.00378 2.09019 A5 2.10861 0.00002 0.00000 0.00171 0.00166 2.11027 A6 2.00143 0.00003 0.00000 -0.00485 -0.00489 1.99654 A7 2.09366 0.00003 0.00000 0.00136 0.00136 2.09503 A8 2.10864 -0.00003 0.00000 -0.00142 -0.00141 2.10723 A9 2.00104 0.00001 0.00000 0.00149 0.00148 2.00252 A10 2.11975 0.00005 0.00000 0.00303 0.00307 2.12282 A11 2.06495 -0.00011 0.00000 -0.00688 -0.00692 2.05803 A12 2.07507 0.00006 0.00000 0.00184 0.00179 2.07686 A13 2.01038 0.00000 0.00000 -0.00441 -0.00452 2.00586 A14 2.09044 0.00001 0.00000 -0.00230 -0.00237 2.08808 A15 2.09394 0.00000 0.00000 -0.00326 -0.00332 2.09062 A16 2.08988 -0.00005 0.00000 -0.00071 -0.00070 2.08918 A17 2.09415 -0.00005 0.00000 0.00016 0.00016 2.09431 A18 2.00999 0.00004 0.00000 0.00089 0.00088 2.01087 D1 -3.00067 -0.00007 0.00000 0.00085 0.00084 -2.99983 D2 0.57999 0.00007 0.00000 0.02006 0.02008 0.60007 D3 -0.09205 -0.00007 0.00000 0.00765 0.00762 -0.08443 D4 -2.79457 0.00006 0.00000 0.02685 0.02686 -2.76771 D5 -0.00115 0.00002 0.00000 -0.00644 -0.00643 -0.00757 D6 2.90700 0.00002 0.00000 -0.01612 -0.01608 2.89092 D7 -2.91152 0.00007 0.00000 -0.01044 -0.01047 -2.92199 D8 -0.00337 0.00007 0.00000 -0.02012 -0.02013 -0.02349 D9 2.99924 -0.00003 0.00000 0.00551 0.00549 3.00473 D10 0.09241 -0.00001 0.00000 0.01638 0.01637 0.10878 D11 -0.58327 0.00000 0.00000 0.00962 0.00963 -0.57364 D12 2.79309 0.00002 0.00000 0.02049 0.02051 2.81360 D13 -0.00128 0.00012 0.00000 -0.02132 -0.02128 -0.02256 D14 2.67810 -0.00001 0.00000 -0.02027 -0.02020 2.65789 D15 -2.68260 0.00010 0.00000 0.00424 0.00417 -2.67844 D16 -0.00322 -0.00003 0.00000 0.00529 0.00524 0.00202 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.043109 0.001800 NO RMS Displacement 0.018042 0.001200 NO Predicted change in Energy=-1.862470D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210342 -0.112642 0.227823 2 6 0 0.001497 -0.059863 1.577114 3 6 0 2.590173 0.159567 0.478353 4 6 0 1.487722 -0.008678 -0.313112 5 1 0 -0.594134 -0.445135 -0.401581 6 1 0 1.622781 -0.288622 -1.341706 7 6 0 1.190087 -1.749672 2.285715 8 1 0 1.005428 -1.481956 3.309563 9 1 0 0.504521 -2.463578 1.874819 10 6 0 2.462959 -1.655455 1.777904 11 1 0 3.259619 -1.295243 2.401930 12 1 0 2.766633 -2.292764 0.972997 13 1 0 3.573631 0.110850 0.048158 14 1 0 -0.973900 -0.272836 1.974607 15 1 0 2.527983 0.713792 1.393624 16 1 0 0.608583 0.560914 2.203835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366377 0.000000 3 C 2.408415 2.820757 0.000000 4 C 1.391086 2.405085 1.367524 0.000000 5 H 1.074189 2.102010 3.358535 2.128954 0.000000 6 H 2.118814 3.346700 2.109345 1.074530 2.413098 7 C 2.806187 2.184105 2.978588 3.142219 3.479485 8 H 3.464723 2.455933 3.636174 3.940422 4.172072 9 H 2.885487 2.473764 3.630558 3.432238 3.234680 10 C 3.139634 2.940242 2.235915 2.834661 3.944723 11 H 3.927261 3.580760 2.502953 3.488024 4.840843 12 H 3.441343 3.605105 2.507935 2.916631 4.074059 13 H 3.375492 3.889343 1.074538 2.120335 4.228670 14 H 2.116447 1.074597 3.889520 3.370908 2.412506 15 H 2.722783 2.648649 1.071799 2.125336 3.783317 16 H 2.125299 1.070839 2.658020 2.726232 3.040864 6 7 8 9 10 6 H 0.000000 7 C 3.934472 0.000000 8 H 4.841433 1.074260 0.000000 9 H 4.040665 1.071680 1.809138 0.000000 10 C 3.508004 1.373664 2.121433 2.120833 0.000000 11 H 4.208008 2.122021 2.437219 3.038653 1.074164 12 H 3.268461 2.122186 3.036246 2.441231 1.070633 13 H 2.428398 3.761580 4.446286 4.402705 2.710248 14 H 4.211999 2.638309 2.676157 2.644814 3.709761 15 H 3.050615 2.941844 3.287903 3.797582 2.401089 16 H 3.784332 2.384043 2.356574 3.044115 2.921031 11 12 13 14 15 11 H 0.000000 12 H 1.811058 0.000000 13 H 2.759700 2.698877 0.000000 14 H 4.376140 4.367485 4.953632 0.000000 15 H 2.363936 3.045203 1.807539 3.684313 0.000000 16 H 3.242307 3.783599 3.693375 1.803312 2.088998 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246580 0.763512 -0.288069 2 6 0 0.341190 1.417478 0.499068 3 6 0 0.519988 -1.397584 0.487938 4 6 0 1.331281 -0.624968 -0.296274 5 1 0 1.750488 1.318591 -1.057385 6 1 0 1.884042 -1.090568 -1.091439 7 6 0 -1.555074 0.615209 -0.229536 8 1 0 -2.096997 1.126293 0.544512 9 1 0 -1.478280 1.149450 -1.155380 10 6 0 -1.499443 -0.757325 -0.227104 11 1 0 -1.980332 -1.308084 0.559813 12 1 0 -1.377857 -1.289704 -1.147997 13 1 0 0.517697 -2.465751 0.371122 14 1 0 0.207452 2.478120 0.389929 15 1 0 0.194996 -1.050793 1.448599 16 1 0 0.071663 1.034518 1.462081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4567697 3.6269407 2.3595003 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7618853515 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.603023348 A.U. after 14 cycles Convg = 0.4327D-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 -0.002758914 0.000609835 -0.002174279 2 6 -0.002329661 0.001054482 0.004869949 3 6 0.001262062 0.000078515 0.002186831 4 6 0.000386384 -0.001617621 -0.002938583 5 1 0.000949144 -0.000854913 -0.001131283 6 1 0.000554629 0.001009600 -0.000362586 7 6 -0.001898942 -0.001192135 0.001317228 8 1 -0.000098732 0.000432516 -0.000313792 9 1 0.000126035 0.000485904 0.000065833 10 6 0.002969304 0.000557427 -0.000579531 11 1 -0.000079239 0.000240588 -0.000554015 12 1 0.000130553 0.000605205 -0.000580058 13 1 -0.000173854 -0.000655255 0.000429099 14 1 -0.000075574 0.000370049 0.000005473 15 1 0.000319521 -0.000539744 -0.000545585 16 1 0.000717284 -0.000584452 0.000305298 ------------------------------------------------------------------- Cartesian Forces: Max 0.004869949 RMS 0.001333962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005296826 RMS 0.001038974 Search for a saddle point. Step number 34 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 27 28 29 30 31 32 33 34 Eigenvalues --- -0.05410 0.00587 0.01649 0.01990 0.02236 Eigenvalues --- 0.02362 0.02540 0.03221 0.03709 0.03996 Eigenvalues --- 0.04061 0.04309 0.05183 0.05980 0.06957 Eigenvalues --- 0.09679 0.11656 0.12672 0.13369 0.14051 Eigenvalues --- 0.15730 0.16529 0.16862 0.18307 0.18998 Eigenvalues --- 0.22978 0.24307 0.25632 0.29366 0.32505 Eigenvalues --- 0.34140 0.35417 0.36657 0.36971 0.37479 Eigenvalues --- 0.37909 0.38361 0.43040 0.44847 0.50839 Eigenvalues --- 0.55069 0.599561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11985 0.17947 -0.00020 0.43691 0.10855 R6 R7 R8 R9 R10 1 0.10963 -0.01366 -0.01838 -0.11115 0.18753 R11 R12 R13 R14 R15 1 0.38550 0.10817 0.18473 -0.00562 -0.01526 R16 R17 R18 R19 R20 1 -0.00303 -0.02085 -0.02545 -0.18718 0.27509 R21 R22 R23 R24 R25 1 0.01830 -0.01510 -0.01420 0.19997 0.04902 A1 A2 A3 A4 A5 1 0.01990 -0.00465 -0.01849 0.02720 0.06197 A6 A7 A8 A9 A10 1 0.02159 0.02891 0.06262 -0.00459 -0.00256 A11 A12 A13 A14 A15 1 -0.02574 0.01788 0.03771 0.04877 0.04368 A16 A17 A18 D1 D2 1 0.03326 0.02796 0.04097 0.09671 -0.18660 D3 D4 D5 D6 D7 1 0.07780 -0.20551 0.02979 -0.01668 0.04701 D8 D9 D10 D11 D12 1 0.00053 -0.10469 -0.05180 0.12387 0.17675 D13 D14 D15 D16 1 0.03138 0.29179 -0.27867 -0.01825 RFO step: Lambda0=1.222518482D-07 Lambda=-3.62260104D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01806653 RMS(Int)= 0.00014544 Iteration 2 RMS(Cart)= 0.00017002 RMS(Int)= 0.00003535 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58208 0.00530 0.00000 0.00665 0.00667 2.58875 R2 2.62877 0.00299 0.00000 0.00602 0.00605 2.63483 R3 2.02992 0.00022 0.00000 0.00051 0.00051 2.03044 R4 4.12736 0.00092 0.00000 0.04616 0.04612 4.17348 R5 4.64104 -0.00041 0.00000 0.03189 0.03194 4.67298 R6 4.67474 -0.00057 0.00000 0.01875 0.01881 4.69355 R7 2.03069 -0.00065 0.00000 -0.00054 -0.00051 2.03018 R8 2.02359 0.00039 0.00000 -0.00021 -0.00020 2.02339 R9 2.58425 0.00205 0.00000 0.00452 0.00453 2.58878 R10 5.62872 0.00040 0.00000 -0.03210 -0.03216 5.59656 R11 4.22527 -0.00014 0.00000 -0.04811 -0.04815 4.17712 R12 4.72990 -0.00023 0.00000 -0.05357 -0.05355 4.67635 R13 4.73931 -0.00018 0.00000 -0.04190 -0.04189 4.69742 R14 2.03058 0.00022 0.00000 -0.00046 -0.00048 2.03010 R15 2.02541 -0.00054 0.00000 -0.00180 -0.00181 2.02360 R16 2.03057 0.00015 0.00000 -0.00013 -0.00013 2.03044 R17 2.03006 0.00001 0.00000 -0.00099 -0.00101 2.02905 R18 2.02518 -0.00016 0.00000 -0.00166 -0.00168 2.02350 R19 2.59585 0.00279 0.00000 0.00391 0.00392 2.59977 R20 4.98568 0.00110 0.00000 0.06147 0.06142 5.04711 R21 4.50519 -0.00036 0.00000 0.00159 0.00157 4.50676 R22 2.02988 -0.00020 0.00000 -0.00076 -0.00077 2.02911 R23 2.02320 0.00019 0.00000 0.00030 0.00029 2.02350 R24 5.12163 -0.00087 0.00000 -0.07069 -0.07067 5.05096 R25 4.53740 -0.00059 0.00000 -0.02840 -0.02838 4.50902 A1 2.11936 -0.00015 0.00000 0.00062 0.00068 2.12004 A2 2.06701 0.00153 0.00000 0.00795 0.00790 2.07491 A3 2.07486 -0.00146 0.00000 -0.01006 -0.01009 2.06476 A4 2.09019 0.00065 0.00000 0.00336 0.00330 2.09349 A5 2.11027 -0.00014 0.00000 -0.00140 -0.00143 2.10884 A6 1.99654 -0.00011 0.00000 0.00449 0.00446 2.00099 A7 2.09503 -0.00024 0.00000 -0.00118 -0.00117 2.09386 A8 2.10723 0.00030 0.00000 0.00159 0.00159 2.10883 A9 2.00252 -0.00014 0.00000 -0.00138 -0.00138 2.00114 A10 2.12282 -0.00039 0.00000 -0.00270 -0.00267 2.12015 A11 2.05803 0.00087 0.00000 0.00618 0.00614 2.06416 A12 2.07686 -0.00041 0.00000 -0.00116 -0.00120 2.07566 A13 2.00586 0.00013 0.00000 0.00428 0.00418 2.01004 A14 2.08808 -0.00010 0.00000 0.00201 0.00196 2.09003 A15 2.09062 -0.00009 0.00000 0.00334 0.00329 2.09391 A16 2.08918 0.00028 0.00000 0.00093 0.00094 2.09012 A17 2.09431 0.00037 0.00000 -0.00036 -0.00036 2.09395 A18 2.01087 -0.00028 0.00000 -0.00077 -0.00077 2.01010 D1 -2.99983 0.00070 0.00000 -0.00012 -0.00013 -2.99996 D2 0.60007 -0.00028 0.00000 -0.01748 -0.01746 0.58261 D3 -0.08443 0.00013 0.00000 -0.00894 -0.00898 -0.09340 D4 -2.76771 -0.00084 0.00000 -0.02630 -0.02631 -2.79402 D5 -0.00757 0.00010 0.00000 0.00737 0.00738 -0.00020 D6 2.89092 0.00036 0.00000 0.01812 0.01816 2.90907 D7 -2.92199 0.00028 0.00000 0.01395 0.01392 -2.90807 D8 -0.02349 0.00055 0.00000 0.02471 0.02469 0.00120 D9 3.00473 0.00013 0.00000 -0.00511 -0.00514 2.99959 D10 0.10878 -0.00031 0.00000 -0.01696 -0.01697 0.09181 D11 -0.57364 -0.00013 0.00000 -0.00801 -0.00801 -0.58164 D12 2.81360 -0.00057 0.00000 -0.01986 -0.01984 2.79376 D13 -0.02256 -0.00028 0.00000 0.02282 0.02286 0.00030 D14 2.65789 0.00054 0.00000 0.02212 0.02219 2.68008 D15 -2.67844 -0.00020 0.00000 -0.00051 -0.00059 -2.67902 D16 0.00202 0.00062 0.00000 -0.00121 -0.00126 0.00076 Item Value Threshold Converged? Maximum Force 0.005297 0.000450 NO RMS Force 0.001039 0.000300 NO Maximum Displacement 0.042142 0.001800 NO RMS Displacement 0.018044 0.001200 NO Predicted change in Energy=-1.856965D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203512 -0.110982 0.223166 2 6 0 -0.015342 -0.053849 1.574273 3 6 0 2.585914 0.148486 0.491859 4 6 0 1.487519 -0.011217 -0.311078 5 1 0 -0.589742 -0.450321 -0.417194 6 1 0 1.631693 -0.276724 -1.342189 7 6 0 1.201527 -1.750455 2.294187 8 1 0 1.026125 -1.467952 3.315125 9 1 0 0.508122 -2.460806 1.892715 10 6 0 2.468524 -1.653252 1.767003 11 1 0 3.274633 -1.295717 2.379629 12 1 0 2.760252 -2.287506 0.955089 13 1 0 3.572115 0.091782 0.069628 14 1 0 -0.992592 -0.262813 1.968601 15 1 0 2.522110 0.704553 1.404780 16 1 0 0.599557 0.555451 2.204447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369909 0.000000 3 C 2.411506 2.824729 0.000000 4 C 1.394290 2.411422 1.369922 0.000000 5 H 1.074460 2.110230 3.357044 2.125814 0.000000 6 H 2.125443 3.356806 2.110705 1.074463 2.412576 7 C 2.823656 2.208510 2.961569 3.145496 3.500083 8 H 3.475380 2.472833 3.607859 3.935010 4.192470 9 H 2.898595 2.483719 3.617737 3.437500 3.253158 10 C 3.145204 2.960544 2.210438 2.824370 3.945979 11 H 3.935189 3.607598 2.474617 3.476150 4.844616 12 H 3.436552 3.616148 2.485767 2.899055 4.059664 13 H 3.378191 3.892944 1.074284 2.121577 4.225154 14 H 2.121382 1.074327 3.893025 3.378045 2.426823 15 H 2.727124 2.653783 1.070844 2.127645 3.786416 16 H 2.127547 1.070731 2.654090 2.727169 3.049428 6 7 8 9 10 6 H 0.000000 7 C 3.947170 0.000000 8 H 4.845236 1.073726 0.000000 9 H 4.061678 1.070788 1.810342 0.000000 10 C 3.501741 1.375737 2.124037 2.123940 0.000000 11 H 4.193987 2.124113 2.441435 3.041068 1.073757 12 H 3.254900 2.123965 3.041157 2.445662 1.070788 13 H 2.427810 3.736601 4.409998 4.384906 2.672852 14 H 4.224736 2.670813 2.709373 2.662532 3.735410 15 H 3.049850 2.926098 3.256865 3.783349 2.386069 16 H 3.786350 2.384874 2.347280 3.033701 2.926220 11 12 13 14 15 11 H 0.000000 12 H 1.810399 0.000000 13 H 2.711043 2.665366 0.000000 14 H 4.409654 4.382970 4.956651 0.000000 15 H 2.348979 3.035021 1.805721 3.688743 0.000000 16 H 3.257843 3.783107 3.688976 1.805580 2.087561 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292241 0.699454 -0.290623 2 6 0 0.424916 1.412810 0.493928 3 6 0 0.430986 -1.411912 0.494066 4 6 0 1.295137 -0.694833 -0.290616 5 1 0 1.826042 1.209986 -1.070928 6 1 0 1.832162 -1.202582 -1.070529 7 6 0 -1.530725 0.685366 -0.229818 8 1 0 -2.039448 1.216817 0.552262 9 1 0 -1.426111 1.221135 -1.151010 10 6 0 -1.528597 -0.690369 -0.230811 11 1 0 -2.035892 -1.224615 0.550334 12 1 0 -1.421627 -1.224522 -1.152671 13 1 0 0.362041 -2.477982 0.380802 14 1 0 0.351998 2.478659 0.380667 15 1 0 0.125535 -1.043771 1.452126 16 1 0 0.121553 1.043786 1.452185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4461030 3.6243719 2.3548213 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5669391734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.603208262 A.U. after 13 cycles Convg = 0.1784D-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 -0.000124632 -0.000051340 0.000003455 2 6 -0.000104413 0.000048499 0.000117958 3 6 0.000054918 -0.000032963 0.000098078 4 6 0.000024723 0.000045761 -0.000140036 5 1 0.000033757 0.000028051 -0.000074047 6 1 0.000032629 -0.000034789 0.000005375 7 6 -0.000111303 -0.000057067 0.000032274 8 1 -0.000005524 -0.000012318 0.000035348 9 1 -0.000006165 -0.000012993 0.000007208 10 6 0.000128827 0.000029049 -0.000045741 11 1 0.000007135 0.000026697 -0.000018307 12 1 0.000011657 0.000012587 -0.000013991 13 1 -0.000001968 0.000009505 -0.000005110 14 1 0.000028171 -0.000004256 0.000011099 15 1 0.000009786 -0.000032167 -0.000035552 16 1 0.000022403 0.000037744 0.000021991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140036 RMS 0.000053319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000161766 RMS 0.000041886 Search for a saddle point. Step number 35 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Eigenvalues --- -0.05294 0.00522 0.01732 0.02010 0.02186 Eigenvalues --- 0.02398 0.02559 0.03187 0.03719 0.03980 Eigenvalues --- 0.04077 0.04352 0.05188 0.05966 0.06940 Eigenvalues --- 0.09801 0.11938 0.12730 0.13443 0.14073 Eigenvalues --- 0.15767 0.16518 0.16821 0.18380 0.19052 Eigenvalues --- 0.22980 0.24381 0.25667 0.29405 0.32631 Eigenvalues --- 0.34180 0.35467 0.36711 0.37088 0.37513 Eigenvalues --- 0.37917 0.38434 0.43363 0.45309 0.50933 Eigenvalues --- 0.55013 0.603831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11047 0.18108 -0.00078 0.43447 0.09377 R6 R7 R8 R9 R10 1 0.10663 -0.01452 -0.01975 -0.10665 0.19796 R11 R12 R13 R14 R15 1 0.39084 0.10795 0.17557 -0.00555 -0.01394 R16 R17 R18 R19 R20 1 -0.00353 -0.01977 -0.02361 -0.17723 0.26548 R21 R22 R23 R24 R25 1 0.00864 -0.01487 -0.01663 0.19643 0.05111 A1 A2 A3 A4 A5 1 0.01757 -0.01061 -0.00993 0.02619 0.06178 A6 A7 A8 A9 A10 1 0.02179 0.02878 0.06014 -0.00139 -0.00025 A11 A12 A13 A14 A15 1 -0.02201 0.01306 0.03744 0.04897 0.04167 A16 A17 A18 D1 D2 1 0.03439 0.02843 0.04377 0.10435 -0.18811 D3 D4 D5 D6 D7 1 0.08829 -0.20417 0.02309 -0.02059 0.03917 D8 D9 D10 D11 D12 1 -0.00450 -0.10888 -0.06038 0.12055 0.16905 D13 D14 D15 D16 1 0.01602 0.28769 -0.30612 -0.03445 RFO step: Lambda0=5.614182265D-09 Lambda=-6.27421439D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066203 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58875 0.00016 0.00000 0.00019 0.00019 2.58894 R2 2.63483 0.00013 0.00000 0.00036 0.00036 2.63519 R3 2.03044 0.00001 0.00000 0.00003 0.00003 2.03046 R4 4.17348 0.00003 0.00000 0.00197 0.00197 4.17545 R5 4.67298 -0.00001 0.00000 0.00173 0.00173 4.67471 R6 4.69355 0.00001 0.00000 0.00203 0.00203 4.69558 R7 2.03018 -0.00003 0.00000 -0.00010 -0.00010 2.03009 R8 2.02339 0.00004 0.00000 0.00012 0.00012 2.02351 R9 2.58878 0.00007 0.00000 0.00014 0.00014 2.58892 R10 5.59656 0.00004 0.00000 -0.00057 -0.00057 5.59599 R11 4.17712 -0.00002 0.00000 -0.00154 -0.00154 4.17558 R12 4.67635 -0.00001 0.00000 -0.00157 -0.00157 4.67478 R13 4.69742 -0.00002 0.00000 -0.00170 -0.00170 4.69572 R14 2.03010 0.00001 0.00000 0.00003 0.00003 2.03013 R15 2.02360 -0.00004 0.00000 -0.00012 -0.00012 2.02348 R16 2.03044 0.00001 0.00000 0.00001 0.00001 2.03045 R17 2.02905 0.00003 0.00000 0.00011 0.00011 2.02915 R18 2.02350 0.00000 0.00000 0.00002 0.00002 2.02352 R19 2.59977 0.00015 0.00000 0.00027 0.00027 2.60004 R20 5.04711 0.00002 0.00000 0.00188 0.00188 5.04898 R21 4.50676 0.00002 0.00000 0.00128 0.00128 4.50804 R22 2.02911 0.00001 0.00000 0.00000 0.00000 2.02911 R23 2.02350 0.00001 0.00000 0.00001 0.00001 2.02351 R24 5.05096 -0.00002 0.00000 -0.00175 -0.00175 5.04921 R25 4.50902 -0.00002 0.00000 -0.00088 -0.00088 4.50814 A1 2.12004 -0.00001 0.00000 0.00000 0.00000 2.12004 A2 2.07491 0.00008 0.00000 0.00062 0.00062 2.07553 A3 2.06476 -0.00008 0.00000 -0.00052 -0.00053 2.06424 A4 2.09349 0.00004 0.00000 0.00024 0.00024 2.09373 A5 2.10884 -0.00001 0.00000 -0.00008 -0.00008 2.10876 A6 2.00099 -0.00001 0.00000 0.00009 0.00009 2.00108 A7 2.09386 -0.00002 0.00000 -0.00015 -0.00015 2.09370 A8 2.10883 0.00001 0.00000 -0.00002 -0.00002 2.10881 A9 2.00114 0.00000 0.00000 -0.00007 -0.00007 2.00107 A10 2.12015 0.00000 0.00000 -0.00004 -0.00004 2.12011 A11 2.06416 0.00003 0.00000 0.00012 0.00012 2.06428 A12 2.07566 -0.00003 0.00000 -0.00023 -0.00023 2.07543 A13 2.01004 -0.00001 0.00000 0.00005 0.00005 2.01009 A14 2.09003 -0.00001 0.00000 0.00003 0.00003 2.09006 A15 2.09391 0.00001 0.00000 0.00005 0.00005 2.09396 A16 2.09012 0.00002 0.00000 -0.00001 -0.00001 2.09011 A17 2.09395 0.00001 0.00000 -0.00001 -0.00001 2.09394 A18 2.01010 -0.00001 0.00000 -0.00002 -0.00002 2.01008 D1 -2.99996 0.00003 0.00000 0.00028 0.00028 -2.99969 D2 0.58261 -0.00001 0.00000 -0.00041 -0.00041 0.58220 D3 -0.09340 0.00002 0.00000 0.00067 0.00067 -0.09274 D4 -2.79402 -0.00001 0.00000 -0.00002 -0.00002 -2.79403 D5 -0.00020 0.00000 0.00000 0.00016 0.00016 -0.00004 D6 2.90907 -0.00001 0.00000 -0.00065 -0.00065 2.90842 D7 -2.90807 -0.00001 0.00000 -0.00038 -0.00038 -2.90846 D8 0.00120 -0.00003 0.00000 -0.00119 -0.00119 0.00001 D9 2.99959 0.00001 0.00000 0.00015 0.00015 2.99974 D10 0.09181 0.00003 0.00000 0.00092 0.00092 0.09273 D11 -0.58164 -0.00002 0.00000 -0.00050 -0.00050 -0.58214 D12 2.79376 -0.00001 0.00000 0.00027 0.00027 2.79403 D13 0.00030 -0.00003 0.00000 -0.00029 -0.00029 0.00001 D14 2.68008 -0.00001 0.00000 -0.00039 -0.00039 2.67969 D15 -2.67902 -0.00001 0.00000 -0.00060 -0.00060 -2.67962 D16 0.00076 0.00001 0.00000 -0.00071 -0.00071 0.00006 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001611 0.001800 YES RMS Displacement 0.000662 0.001200 YES Predicted change in Energy=-3.109043D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3699 -DE/DX = 0.0002 ! ! R2 R(1,4) 1.3943 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0745 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2085 -DE/DX = 0.0 ! ! R5 R(2,8) 2.4728 -DE/DX = 0.0 ! ! R6 R(2,9) 2.4837 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0743 -DE/DX = 0.0 ! ! R8 R(2,16) 1.0707 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3699 -DE/DX = 0.0001 ! ! R10 R(3,7) 2.9616 -DE/DX = 0.0 ! ! R11 R(3,10) 2.2104 -DE/DX = 0.0 ! ! R12 R(3,11) 2.4746 -DE/DX = 0.0 ! ! R13 R(3,12) 2.4858 -DE/DX = 0.0 ! ! R14 R(3,13) 1.0743 -DE/DX = 0.0 ! ! R15 R(3,15) 1.0708 -DE/DX = 0.0 ! ! R16 R(4,6) 1.0745 -DE/DX = 0.0 ! ! R17 R(7,8) 1.0737 -DE/DX = 0.0 ! ! R18 R(7,9) 1.0708 -DE/DX = 0.0 ! ! R19 R(7,10) 1.3757 -DE/DX = 0.0001 ! ! R20 R(7,14) 2.6708 -DE/DX = 0.0 ! ! R21 R(7,16) 2.3849 -DE/DX = 0.0 ! ! R22 R(10,11) 1.0738 -DE/DX = 0.0 ! ! R23 R(10,12) 1.0708 -DE/DX = 0.0 ! ! R24 R(10,13) 2.6729 -DE/DX = 0.0 ! ! R25 R(10,15) 2.3861 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.4695 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.8835 -DE/DX = 0.0001 ! ! A3 A(4,1,5) 118.3023 -DE/DX = -0.0001 ! ! A4 A(1,2,14) 119.9483 -DE/DX = 0.0 ! ! A5 A(1,2,16) 120.8274 -DE/DX = 0.0 ! ! A6 A(14,2,16) 114.6483 -DE/DX = 0.0 ! ! A7 A(4,3,13) 119.9692 -DE/DX = 0.0 ! ! A8 A(4,3,15) 120.8268 -DE/DX = 0.0 ! ! A9 A(13,3,15) 114.6566 -DE/DX = 0.0 ! ! A10 A(1,4,3) 121.4757 -DE/DX = 0.0 ! ! A11 A(1,4,6) 118.2679 -DE/DX = 0.0 ! ! A12 A(3,4,6) 118.9267 -DE/DX = 0.0 ! ! A13 A(8,7,9) 115.1668 -DE/DX = 0.0 ! ! A14 A(8,7,10) 119.7501 -DE/DX = 0.0 ! ! A15 A(9,7,10) 119.9721 -DE/DX = 0.0 ! ! A16 A(7,10,11) 119.7549 -DE/DX = 0.0 ! ! A17 A(7,10,12) 119.9746 -DE/DX = 0.0 ! ! A18 A(11,10,12) 115.1701 -DE/DX = 0.0 ! ! D1 D(4,1,2,14) -171.8851 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) 33.3812 -DE/DX = 0.0 ! ! D3 D(5,1,2,14) -5.3517 -DE/DX = 0.0 ! ! D4 D(5,1,2,16) -160.0853 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.0112 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 166.6777 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -166.6203 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 0.0686 -DE/DX = 0.0 ! ! D9 D(13,3,4,1) 171.8637 -DE/DX = 0.0 ! ! D10 D(13,3,4,6) 5.2601 -DE/DX = 0.0 ! ! D11 D(15,3,4,1) -33.3258 -DE/DX = 0.0 ! ! D12 D(15,3,4,6) 160.0706 -DE/DX = 0.0 ! ! D13 D(8,7,10,11) 0.017 -DE/DX = 0.0 ! ! D14 D(8,7,10,12) 153.5574 -DE/DX = 0.0 ! ! D15 D(9,7,10,11) -153.4968 -DE/DX = 0.0 ! ! D16 D(9,7,10,12) 0.0436 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203512 -0.110982 0.223166 2 6 0 -0.015342 -0.053849 1.574273 3 6 0 2.585914 0.148486 0.491859 4 6 0 1.487519 -0.011217 -0.311078 5 1 0 -0.589742 -0.450321 -0.417194 6 1 0 1.631693 -0.276724 -1.342189 7 6 0 1.201527 -1.750455 2.294187 8 1 0 1.026125 -1.467952 3.315125 9 1 0 0.508122 -2.460806 1.892715 10 6 0 2.468524 -1.653252 1.767003 11 1 0 3.274633 -1.295717 2.379629 12 1 0 2.760252 -2.287506 0.955089 13 1 0 3.572115 0.091782 0.069628 14 1 0 -0.992592 -0.262813 1.968601 15 1 0 2.522110 0.704553 1.404780 16 1 0 0.599557 0.555451 2.204447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369909 0.000000 3 C 2.411506 2.824729 0.000000 4 C 1.394290 2.411422 1.369922 0.000000 5 H 1.074460 2.110230 3.357044 2.125814 0.000000 6 H 2.125443 3.356806 2.110705 1.074463 2.412576 7 C 2.823656 2.208510 2.961569 3.145496 3.500083 8 H 3.475380 2.472833 3.607859 3.935010 4.192470 9 H 2.898595 2.483719 3.617737 3.437500 3.253158 10 C 3.145204 2.960544 2.210438 2.824370 3.945979 11 H 3.935189 3.607598 2.474617 3.476150 4.844616 12 H 3.436552 3.616148 2.485767 2.899055 4.059664 13 H 3.378191 3.892944 1.074284 2.121577 4.225154 14 H 2.121382 1.074327 3.893025 3.378045 2.426823 15 H 2.727124 2.653783 1.070844 2.127645 3.786416 16 H 2.127547 1.070731 2.654090 2.727169 3.049428 6 7 8 9 10 6 H 0.000000 7 C 3.947170 0.000000 8 H 4.845236 1.073726 0.000000 9 H 4.061678 1.070788 1.810342 0.000000 10 C 3.501741 1.375737 2.124037 2.123940 0.000000 11 H 4.193987 2.124113 2.441435 3.041068 1.073757 12 H 3.254900 2.123965 3.041157 2.445662 1.070788 13 H 2.427810 3.736601 4.409998 4.384906 2.672852 14 H 4.224736 2.670813 2.709373 2.662532 3.735410 15 H 3.049850 2.926098 3.256865 3.783349 2.386069 16 H 3.786350 2.384874 2.347280 3.033701 2.926220 11 12 13 14 15 11 H 0.000000 12 H 1.810399 0.000000 13 H 2.711043 2.665366 0.000000 14 H 4.409654 4.382970 4.956651 0.000000 15 H 2.348979 3.035021 1.805721 3.688743 0.000000 16 H 3.257843 3.783107 3.688976 1.805580 2.087561 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292241 0.699454 -0.290623 2 6 0 0.424916 1.412810 0.493928 3 6 0 0.430986 -1.411912 0.494066 4 6 0 1.295137 -0.694833 -0.290616 5 1 0 1.826042 1.209986 -1.070928 6 1 0 1.832162 -1.202582 -1.070529 7 6 0 -1.530725 0.685366 -0.229818 8 1 0 -2.039448 1.216817 0.552262 9 1 0 -1.426111 1.221135 -1.151010 10 6 0 -1.528597 -0.690369 -0.230811 11 1 0 -2.035892 -1.224615 0.550334 12 1 0 -1.421627 -1.224522 -1.152671 13 1 0 0.362041 -2.477982 0.380802 14 1 0 0.351998 2.478659 0.380667 15 1 0 0.125535 -1.043771 1.452126 16 1 0 0.121553 1.043786 1.452185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4461030 3.6243719 2.3548213 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17186 -11.17138 -11.16233 -11.16209 -11.15592 Alpha occ. eigenvalues -- -11.15551 -1.09758 -1.01495 -0.97895 -0.84876 Alpha occ. eigenvalues -- -0.79316 -0.71237 -0.67583 -0.63970 -0.59521 Alpha occ. eigenvalues -- -0.56721 -0.56497 -0.51450 -0.50041 -0.48108 Alpha occ. eigenvalues -- -0.47761 -0.30293 -0.30089 Alpha virt. eigenvalues -- 0.14242 0.17299 0.26626 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32856 0.33399 0.33557 0.35653 0.39612 Alpha virt. eigenvalues -- 0.39626 0.43802 0.44673 0.49575 0.53400 Alpha virt. eigenvalues -- 0.60233 0.66375 0.83943 0.88186 0.92835 Alpha virt. eigenvalues -- 0.97467 1.00371 1.00717 1.02732 1.06613 Alpha virt. eigenvalues -- 1.08580 1.08648 1.10667 1.12710 1.18706 Alpha virt. eigenvalues -- 1.20798 1.30188 1.32001 1.32454 1.33321 Alpha virt. eigenvalues -- 1.37293 1.38081 1.39959 1.42618 1.44080 Alpha virt. eigenvalues -- 1.47233 1.52609 1.57281 1.63117 1.67557 Alpha virt. eigenvalues -- 1.78631 1.88045 1.92920 2.21316 2.29908 Alpha virt. eigenvalues -- 2.77306 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237861 0.464774 -0.101958 0.426745 0.406113 -0.038926 2 C 0.464774 5.308464 -0.029703 -0.101999 -0.039061 0.002423 3 C -0.101958 -0.029703 5.307667 0.464874 0.002418 -0.038963 4 C 0.426745 -0.101999 0.464874 5.237720 -0.038874 0.406079 5 H 0.406113 -0.039061 0.002418 -0.038874 0.451186 -0.001635 6 H -0.038926 0.002423 -0.038963 0.406079 -0.001635 0.451124 7 C -0.028772 0.057053 -0.016123 -0.023460 0.000681 -0.000030 8 H 0.000494 -0.010805 0.001089 0.000116 -0.000007 0.000001 9 H -0.003449 -0.010108 0.000842 0.000717 0.000068 0.000006 10 C -0.023537 -0.016202 0.057259 -0.028620 -0.000030 0.000677 11 H 0.000116 0.001091 -0.010740 0.000488 0.000001 -0.000006 12 H 0.000718 0.000841 -0.010018 -0.003425 0.000006 0.000067 13 H 0.003348 0.000194 0.391050 -0.046113 -0.000044 -0.002545 14 H -0.046124 0.391048 0.000195 0.003352 -0.002552 -0.000044 15 H 0.000364 -0.000050 0.400329 -0.053672 0.000042 0.001902 16 H -0.053646 0.400332 -0.000044 0.000360 0.001906 0.000042 7 8 9 10 11 12 1 C -0.028772 0.000494 -0.003449 -0.023537 0.000116 0.000718 2 C 0.057053 -0.010805 -0.010108 -0.016202 0.001091 0.000841 3 C -0.016123 0.001089 0.000842 0.057259 -0.010740 -0.010018 4 C -0.023460 0.000116 0.000717 -0.028620 0.000488 -0.003425 5 H 0.000681 -0.000007 0.000068 -0.000030 0.000001 0.000006 6 H -0.000030 0.000001 0.000006 0.000677 -0.000006 0.000067 7 C 5.343996 0.392417 0.396651 0.439406 -0.049527 -0.046174 8 H 0.392417 0.478596 -0.024572 -0.049512 -0.002417 0.002166 9 H 0.396651 -0.024572 0.461727 -0.046155 0.002165 -0.002520 10 C 0.439406 -0.049512 -0.046155 5.343312 0.392425 0.396631 11 H -0.049527 -0.002417 0.002165 0.392425 0.478579 -0.024569 12 H -0.046174 0.002166 -0.002520 0.396631 -0.024569 0.461733 13 H 0.000406 -0.000009 -0.000011 -0.005114 -0.000034 -0.000220 14 H -0.005153 -0.000035 -0.000225 0.000409 -0.000009 -0.000011 15 H -0.004678 0.000160 0.000012 -0.018112 -0.001605 0.000588 16 H -0.018209 -0.001618 0.000592 -0.004682 0.000160 0.000012 13 14 15 16 1 C 0.003348 -0.046124 0.000364 -0.053646 2 C 0.000194 0.391048 -0.000050 0.400332 3 C 0.391050 0.000195 0.400329 -0.000044 4 C -0.046113 0.003352 -0.053672 0.000360 5 H -0.000044 -0.002552 0.000042 0.001906 6 H -0.002545 -0.000044 0.001902 0.000042 7 C 0.000406 -0.005153 -0.004678 -0.018209 8 H -0.000009 -0.000035 0.000160 -0.001618 9 H -0.000011 -0.000225 0.000012 0.000592 10 C -0.005114 0.000409 -0.018112 -0.004682 11 H -0.000034 -0.000009 -0.001605 0.000160 12 H -0.000220 -0.000011 0.000588 0.000012 13 H 0.470286 -0.000001 -0.024163 -0.000035 14 H -0.000001 0.470357 -0.000035 -0.024174 15 H -0.024163 -0.000035 0.464861 0.004267 16 H -0.000035 -0.024174 0.004267 0.464877 Mulliken atomic charges: 1 1 C -0.244120 2 C -0.418293 3 C -0.418174 4 C -0.244289 5 H 0.219782 6 H 0.219828 7 C -0.438485 8 H 0.213936 9 H 0.224261 10 C -0.438158 11 H 0.213882 12 H 0.224175 13 H 0.213002 14 H 0.213002 15 H 0.229789 16 H 0.229861 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.024338 2 C 0.024570 3 C 0.024617 4 C -0.024460 5 H 0.000000 6 H 0.000000 7 C -0.000289 8 H 0.000000 9 H 0.000000 10 C -0.000100 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): = 597.1854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5720 Y= -0.0004 Z= 0.0645 Tot= 0.5756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4364 YY= -35.8796 ZZ= -37.4488 XY= -0.0132 XZ= -3.1307 YZ= -0.0069 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8482 YY= 2.7087 ZZ= 1.1395 XY= -0.0132 XZ= -3.1307 YZ= -0.0069 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5937 YYY= -0.0081 ZZZ= 0.4232 XYY= -1.5800 XXY= -0.0056 XXZ= -2.4906 XZZ= -1.1439 YZZ= 0.0008 YYZ= -1.1565 XYZ= -0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1209 YYYY= -301.8246 ZZZZ= -99.5450 XXXY= -0.0644 XXXZ= -20.6142 YYYX= -0.0567 YYYZ= -0.0430 ZZZX= -4.3634 ZZZY= -0.0065 XXYY= -119.1728 XXZZ= -80.1971 YYZZ= -69.6615 XXYZ= -0.0106 YYXZ= -5.4945 ZZXY= -0.0016 N-N= 2.275669391734D+02 E-N=-9.934355942643D+02 KE= 2.311857065981D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,1,B2,2,A1 C,3,B3,1,A2,2,D1,0 H,1,B4,2,A3,4,D2,0 H,4,B5,3,A4,1,D3,0 C,2,B6,1,A5,4,D4,0 H,7,B7,2,A6,1,D5,0 H,7,B8,2,A7,1,D6,0 C,3,B9,1,A8,2,D7,0 H,10,B10,3,A9,1,D8,0 H,10,B11,3,A10,1,D9,0 H,3,B12,1,A11,2,D10,0 H,2,B13,1,A12,4,D11,0 H,3,B14,1,A13,2,D12,0 H,2,B15,1,A14,4,D13,0 Variables: B1=1.36990904 B2=2.41150629 B3=1.36992183 B4=1.07445995 B5=1.07446285 B6=2.20850976 B7=1.07372647 B8=1.0707885 B9=2.21043757 B10=1.07375675 B11=1.07078789 B12=1.07428392 B13=1.07432744 B14=1.07084372 B15=1.07073096 A1=92.49030581 A2=29.54516185 A3=118.88345387 A4=118.92673256 A5=101.62089337 A6=91.02087585 A7=91.75386297 A8=85.64749463 A9=91.02290927 A10=91.77240928 A11=149.03222358 A12=119.94830168 A13=95.27853362 A14=120.8274339 D1=179.99045767 D2=166.5334401 D3=-166.6035717 D4=-58.80635361 D5=172.63554988 D6=-72.1461969 D7=57.16488686 D8=-147.67197154 D9=97.10579515 D10=166.20577076 D11=-171.88514417 D12=-28.29010096 D13=33.38122297 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|15-Feb-2011|0||# opt=(calcfc,t s,noeigen,modredundant) freq hf/3-21g geom=connectivity||ts_opt_8_mr30 8||0,1|C,0.2035116671,-0.1109815465,0.2231664409|C,-0.0153416358,-0.05 38491188,1.5742733511|C,2.5859144901,0.1484864512,0.4918591149|C,1.487 5187598,-0.0112171307,-0.3110776228|H,-0.5897417526,-0.4503207994,-0.4 171944522|H,1.6316930241,-0.2767242703,-1.3421887531|C,1.2015267637,-1 .7504548603,2.294186963|H,1.0261247565,-1.4679515825,3.3151250406|H,0. 5081223514,-2.4608057875,1.8927148066|C,2.4685237239,-1.6532521487,1.7 670029063|H,3.2746327268,-1.2957170932,2.3796288221|H,2.7602515933,-2. 2875060837,0.9550894252|H,3.5721151705,0.0917822197,0.0696283786|H,-0. 9925923739,-0.262813109,1.9686012617|H,2.5221102934,0.704553332,1.4047 802106|H,0.5995567377,0.5554508294,2.2044466281||Version=IA32W-G03RevE .01|State=1-A|HF=-231.6032083|RMSD=1.784e-009|RMSF=5.332e-005|Thermal= 0.|Dipole=0.0823085,-0.1143641,0.1772815|PG=C01 [X(C6H10)]||@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 2 minutes 51.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 16:08:43 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=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=11/1; 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; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; -------------- ts_opt_8_mr308 -------------- Redundant internal coordinates taken from checkpoint file: H:\Module 3\Diels Alder\ts_opt_8_mr308.chk Charge = 0 Multiplicity = 1 C,0,0.2035116671,-0.1109815465,0.2231664409 C,0,-0.0153416358,-0.0538491188,1.5742733511 C,0,2.5859144901,0.1484864512,0.4918591149 C,0,1.4875187598,-0.0112171307,-0.3110776228 H,0,-0.5897417526,-0.4503207994,-0.4171944522 H,0,1.6316930241,-0.2767242703,-1.3421887531 C,0,1.2015267637,-1.7504548603,2.294186963 H,0,1.0261247565,-1.4679515825,3.3151250406 H,0,0.5081223514,-2.4608057875,1.8927148066 C,0,2.4685237239,-1.6532521487,1.7670029063 H,0,3.2746327268,-1.2957170932,2.3796288221 H,0,2.7602515933,-2.2875060837,0.9550894252 H,0,3.5721151705,0.0917822197,0.0696283786 H,0,-0.9925923739,-0.262813109,1.9686012617 H,0,2.5221102934,0.704553332,1.4047802106 H,0,0.5995567377,0.5554508294,2.2044466281 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3699 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3943 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0745 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2085 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.4728 calculate D2E/DX2 analytically ! ! R6 R(2,9) 2.4837 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0743 calculate D2E/DX2 analytically ! ! R8 R(2,16) 1.0707 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3699 calculate D2E/DX2 analytically ! ! R10 R(3,7) 2.9616 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.2104 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.4746 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.4858 calculate D2E/DX2 analytically ! ! R14 R(3,13) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(3,15) 1.0708 calculate D2E/DX2 analytically ! ! R16 R(4,6) 1.0745 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.0737 calculate D2E/DX2 analytically ! ! R18 R(7,9) 1.0708 calculate D2E/DX2 analytically ! ! R19 R(7,10) 1.3757 calculate D2E/DX2 analytically ! ! R20 R(7,14) 2.6708 calculate D2E/DX2 analytically ! ! R21 R(7,16) 2.3849 calculate D2E/DX2 analytically ! ! R22 R(10,11) 1.0738 calculate D2E/DX2 analytically ! ! R23 R(10,12) 1.0708 calculate D2E/DX2 analytically ! ! R24 R(10,13) 2.6729 calculate D2E/DX2 analytically ! ! R25 R(10,15) 2.3861 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.4695 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.8835 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.3023 calculate D2E/DX2 analytically ! ! A4 A(1,2,14) 119.9483 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 120.8274 calculate D2E/DX2 analytically ! ! A6 A(14,2,16) 114.6483 calculate D2E/DX2 analytically ! ! A7 A(4,3,13) 119.9692 calculate D2E/DX2 analytically ! ! A8 A(4,3,15) 120.8268 calculate D2E/DX2 analytically ! ! A9 A(13,3,15) 114.6566 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 121.4757 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 118.2679 calculate D2E/DX2 analytically ! ! A12 A(3,4,6) 118.9267 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 115.1668 calculate D2E/DX2 analytically ! ! A14 A(8,7,10) 119.7501 calculate D2E/DX2 analytically ! ! A15 A(9,7,10) 119.9721 calculate D2E/DX2 analytically ! ! A16 A(7,10,11) 119.7549 calculate D2E/DX2 analytically ! ! A17 A(7,10,12) 119.9746 calculate D2E/DX2 analytically ! ! A18 A(11,10,12) 115.1701 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,14) -171.8851 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) 33.3812 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,14) -5.3517 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,16) -160.0853 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.0112 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 166.6777 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -166.6203 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) 0.0686 calculate D2E/DX2 analytically ! ! D9 D(13,3,4,1) 171.8637 calculate D2E/DX2 analytically ! ! D10 D(13,3,4,6) 5.2601 calculate D2E/DX2 analytically ! ! D11 D(15,3,4,1) -33.3258 calculate D2E/DX2 analytically ! ! D12 D(15,3,4,6) 160.0706 calculate D2E/DX2 analytically ! ! D13 D(8,7,10,11) 0.017 calculate D2E/DX2 analytically ! ! D14 D(8,7,10,12) 153.5574 calculate D2E/DX2 analytically ! ! D15 D(9,7,10,11) -153.4968 calculate D2E/DX2 analytically ! ! D16 D(9,7,10,12) 0.0436 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203512 -0.110982 0.223166 2 6 0 -0.015342 -0.053849 1.574273 3 6 0 2.585914 0.148486 0.491859 4 6 0 1.487519 -0.011217 -0.311078 5 1 0 -0.589742 -0.450321 -0.417194 6 1 0 1.631693 -0.276724 -1.342189 7 6 0 1.201527 -1.750455 2.294187 8 1 0 1.026125 -1.467952 3.315125 9 1 0 0.508122 -2.460806 1.892715 10 6 0 2.468524 -1.653252 1.767003 11 1 0 3.274633 -1.295717 2.379629 12 1 0 2.760252 -2.287506 0.955089 13 1 0 3.572115 0.091782 0.069628 14 1 0 -0.992592 -0.262813 1.968601 15 1 0 2.522110 0.704553 1.404780 16 1 0 0.599557 0.555451 2.204447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369909 0.000000 3 C 2.411506 2.824729 0.000000 4 C 1.394290 2.411422 1.369922 0.000000 5 H 1.074460 2.110230 3.357044 2.125814 0.000000 6 H 2.125443 3.356806 2.110705 1.074463 2.412576 7 C 2.823656 2.208510 2.961569 3.145496 3.500083 8 H 3.475380 2.472833 3.607859 3.935010 4.192470 9 H 2.898595 2.483719 3.617737 3.437500 3.253158 10 C 3.145204 2.960544 2.210438 2.824370 3.945979 11 H 3.935189 3.607598 2.474617 3.476150 4.844616 12 H 3.436552 3.616148 2.485767 2.899055 4.059664 13 H 3.378191 3.892944 1.074284 2.121577 4.225154 14 H 2.121382 1.074327 3.893025 3.378045 2.426823 15 H 2.727124 2.653783 1.070844 2.127645 3.786416 16 H 2.127547 1.070731 2.654090 2.727169 3.049428 6 7 8 9 10 6 H 0.000000 7 C 3.947170 0.000000 8 H 4.845236 1.073726 0.000000 9 H 4.061678 1.070788 1.810342 0.000000 10 C 3.501741 1.375737 2.124037 2.123940 0.000000 11 H 4.193987 2.124113 2.441435 3.041068 1.073757 12 H 3.254900 2.123965 3.041157 2.445662 1.070788 13 H 2.427810 3.736601 4.409998 4.384906 2.672852 14 H 4.224736 2.670813 2.709373 2.662532 3.735410 15 H 3.049850 2.926098 3.256865 3.783349 2.386069 16 H 3.786350 2.384874 2.347280 3.033701 2.926220 11 12 13 14 15 11 H 0.000000 12 H 1.810399 0.000000 13 H 2.711043 2.665366 0.000000 14 H 4.409654 4.382970 4.956651 0.000000 15 H 2.348979 3.035021 1.805721 3.688743 0.000000 16 H 3.257843 3.783107 3.688976 1.805580 2.087561 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292241 0.699454 -0.290623 2 6 0 0.424916 1.412810 0.493928 3 6 0 0.430986 -1.411912 0.494066 4 6 0 1.295137 -0.694833 -0.290616 5 1 0 1.826042 1.209986 -1.070928 6 1 0 1.832162 -1.202582 -1.070529 7 6 0 -1.530725 0.685366 -0.229818 8 1 0 -2.039448 1.216817 0.552262 9 1 0 -1.426111 1.221135 -1.151010 10 6 0 -1.528597 -0.690369 -0.230811 11 1 0 -2.035892 -1.224615 0.550334 12 1 0 -1.421627 -1.224522 -1.152671 13 1 0 0.362041 -2.477982 0.380802 14 1 0 0.351998 2.478659 0.380667 15 1 0 0.125535 -1.043771 1.452126 16 1 0 0.121553 1.043786 1.452185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4461030 3.6243719 2.3548213 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5669391734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\Module 3\Diels Alder\ts_opt_8_mr308.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.603208262 A.U. after 1 cycles Convg = 0.6074D-09 -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= 4652182. 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. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 1.28D-15 Conv= 1.00D-12. Inverted reduced A of dimension 32 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= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 27 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.91D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17186 -11.17138 -11.16233 -11.16209 -11.15592 Alpha occ. eigenvalues -- -11.15551 -1.09758 -1.01495 -0.97895 -0.84876 Alpha occ. eigenvalues -- -0.79316 -0.71237 -0.67583 -0.63970 -0.59521 Alpha occ. eigenvalues -- -0.56721 -0.56497 -0.51450 -0.50041 -0.48108 Alpha occ. eigenvalues -- -0.47761 -0.30293 -0.30089 Alpha virt. eigenvalues -- 0.14242 0.17299 0.26626 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32856 0.33399 0.33557 0.35653 0.39612 Alpha virt. eigenvalues -- 0.39626 0.43802 0.44673 0.49575 0.53400 Alpha virt. eigenvalues -- 0.60233 0.66375 0.83943 0.88186 0.92835 Alpha virt. eigenvalues -- 0.97467 1.00371 1.00717 1.02732 1.06613 Alpha virt. eigenvalues -- 1.08580 1.08648 1.10667 1.12709 1.18706 Alpha virt. eigenvalues -- 1.20798 1.30188 1.32001 1.32454 1.33321 Alpha virt. eigenvalues -- 1.37293 1.38081 1.39959 1.42618 1.44080 Alpha virt. eigenvalues -- 1.47233 1.52609 1.57281 1.63117 1.67557 Alpha virt. eigenvalues -- 1.78631 1.88045 1.92920 2.21316 2.29908 Alpha virt. eigenvalues -- 2.77306 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237861 0.464774 -0.101958 0.426745 0.406113 -0.038926 2 C 0.464774 5.308464 -0.029703 -0.101999 -0.039061 0.002423 3 C -0.101958 -0.029703 5.307667 0.464874 0.002418 -0.038963 4 C 0.426745 -0.101999 0.464874 5.237720 -0.038874 0.406079 5 H 0.406113 -0.039061 0.002418 -0.038874 0.451186 -0.001635 6 H -0.038926 0.002423 -0.038963 0.406079 -0.001635 0.451124 7 C -0.028772 0.057053 -0.016123 -0.023460 0.000681 -0.000030 8 H 0.000494 -0.010805 0.001089 0.000116 -0.000007 0.000001 9 H -0.003449 -0.010108 0.000842 0.000717 0.000068 0.000006 10 C -0.023537 -0.016202 0.057259 -0.028620 -0.000030 0.000677 11 H 0.000116 0.001091 -0.010740 0.000488 0.000001 -0.000006 12 H 0.000718 0.000841 -0.010018 -0.003425 0.000006 0.000067 13 H 0.003348 0.000194 0.391050 -0.046113 -0.000044 -0.002545 14 H -0.046124 0.391048 0.000195 0.003352 -0.002552 -0.000044 15 H 0.000364 -0.000050 0.400329 -0.053672 0.000042 0.001902 16 H -0.053646 0.400332 -0.000044 0.000360 0.001906 0.000042 7 8 9 10 11 12 1 C -0.028772 0.000494 -0.003449 -0.023537 0.000116 0.000718 2 C 0.057053 -0.010805 -0.010108 -0.016202 0.001091 0.000841 3 C -0.016123 0.001089 0.000842 0.057259 -0.010740 -0.010018 4 C -0.023460 0.000116 0.000717 -0.028620 0.000488 -0.003425 5 H 0.000681 -0.000007 0.000068 -0.000030 0.000001 0.000006 6 H -0.000030 0.000001 0.000006 0.000677 -0.000006 0.000067 7 C 5.343996 0.392417 0.396651 0.439406 -0.049527 -0.046174 8 H 0.392417 0.478596 -0.024572 -0.049512 -0.002417 0.002166 9 H 0.396651 -0.024572 0.461727 -0.046155 0.002165 -0.002520 10 C 0.439406 -0.049512 -0.046155 5.343312 0.392425 0.396631 11 H -0.049527 -0.002417 0.002165 0.392425 0.478579 -0.024569 12 H -0.046174 0.002166 -0.002520 0.396631 -0.024569 0.461733 13 H 0.000406 -0.000009 -0.000011 -0.005114 -0.000034 -0.000220 14 H -0.005153 -0.000035 -0.000225 0.000409 -0.000009 -0.000011 15 H -0.004678 0.000160 0.000012 -0.018112 -0.001605 0.000588 16 H -0.018209 -0.001618 0.000592 -0.004682 0.000160 0.000012 13 14 15 16 1 C 0.003348 -0.046124 0.000364 -0.053646 2 C 0.000194 0.391048 -0.000050 0.400332 3 C 0.391050 0.000195 0.400329 -0.000044 4 C -0.046113 0.003352 -0.053672 0.000360 5 H -0.000044 -0.002552 0.000042 0.001906 6 H -0.002545 -0.000044 0.001902 0.000042 7 C 0.000406 -0.005153 -0.004678 -0.018209 8 H -0.000009 -0.000035 0.000160 -0.001618 9 H -0.000011 -0.000225 0.000012 0.000592 10 C -0.005114 0.000409 -0.018112 -0.004682 11 H -0.000034 -0.000009 -0.001605 0.000160 12 H -0.000220 -0.000011 0.000588 0.000012 13 H 0.470287 -0.000001 -0.024163 -0.000035 14 H -0.000001 0.470357 -0.000035 -0.024174 15 H -0.024163 -0.000035 0.464861 0.004267 16 H -0.000035 -0.024174 0.004267 0.464877 Mulliken atomic charges: 1 1 C -0.244120 2 C -0.418293 3 C -0.418174 4 C -0.244289 5 H 0.219782 6 H 0.219828 7 C -0.438485 8 H 0.213935 9 H 0.224261 10 C -0.438158 11 H 0.213882 12 H 0.224175 13 H 0.213002 14 H 0.213002 15 H 0.229789 16 H 0.229861 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.024338 2 C 0.024570 3 C 0.024617 4 C -0.024460 5 H 0.000000 6 H 0.000000 7 C -0.000289 8 H 0.000000 9 H 0.000000 10 C -0.000100 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 -0.109574 2 C 0.066003 3 C 0.065497 4 C -0.108737 5 H 0.029499 6 H 0.029468 7 C -0.048193 8 H 0.023921 9 H 0.009139 10 C -0.047880 11 H 0.023891 12 H 0.009060 13 H 0.016388 14 H 0.016399 15 H 0.012589 16 H 0.012530 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.080075 2 C 0.094932 3 C 0.094474 4 C -0.079270 5 H 0.000000 6 H 0.000000 7 C -0.015133 8 H 0.000000 9 H 0.000000 10 C -0.014928 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): = 597.1854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5720 Y= -0.0004 Z= 0.0645 Tot= 0.5756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4364 YY= -35.8796 ZZ= -37.4488 XY= -0.0132 XZ= -3.1307 YZ= -0.0069 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8482 YY= 2.7087 ZZ= 1.1395 XY= -0.0132 XZ= -3.1307 YZ= -0.0069 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5937 YYY= -0.0081 ZZZ= 0.4232 XYY= -1.5800 XXY= -0.0056 XXZ= -2.4906 XZZ= -1.1439 YZZ= 0.0008 YYZ= -1.1565 XYZ= -0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1209 YYYY= -301.8246 ZZZZ= -99.5450 XXXY= -0.0644 XXXZ= -20.6142 YYYX= -0.0567 YYYZ= -0.0430 ZZZX= -4.3634 ZZZY= -0.0065 XXYY= -119.1728 XXZZ= -80.1971 YYZZ= -69.6615 XXYZ= -0.0106 YYXZ= -5.4945 ZZXY= -0.0016 N-N= 2.275669391734D+02 E-N=-9.934355943195D+02 KE= 2.311857066159D+02 Exact polarizability: 65.857 -0.018 73.830 -7.844 -0.020 45.328 Approx polarizability: 63.451 -0.014 72.903 -9.113 -0.021 42.208 Full mass-weighted force constant matrix: Low frequencies --- -818.2627 -9.2983 -6.8519 -5.2675 -0.0003 0.0006 Low frequencies --- 0.0006 166.0615 284.3532 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8813766 2.3475138 1.2188505 Diagonal vibrational hyperpolarizability: -62.9463596 0.0291174 4.2604045 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.2627 166.0611 284.3532 Red. masses -- 7.0070 2.0103 4.4041 Frc consts -- 2.7642 0.0327 0.2098 IR Inten -- 9.3040 0.6922 1.1477 Raman Activ -- 185.7837 0.1522 5.9196 Depolar (P) -- 0.4422 0.7500 0.7499 Depolar (U) -- 0.6133 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 0.04 0.01 -0.02 -0.05 0.12 0.05 0.06 2 6 0.33 0.09 0.08 0.05 0.04 -0.06 0.24 0.15 0.09 3 6 0.33 -0.09 0.08 -0.05 0.04 0.06 -0.24 0.15 -0.09 4 6 -0.02 -0.10 0.04 -0.01 -0.02 0.05 -0.12 0.05 -0.06 5 1 -0.12 0.00 -0.09 0.00 -0.09 -0.10 0.23 0.02 0.11 6 1 -0.12 0.00 -0.09 0.00 -0.09 0.10 -0.23 0.02 -0.12 7 6 -0.32 -0.14 -0.11 -0.07 -0.02 0.17 -0.05 -0.19 -0.07 8 1 0.20 0.04 0.09 -0.04 -0.27 0.36 -0.03 -0.13 -0.11 9 1 0.20 0.02 0.05 -0.21 0.23 0.30 0.04 -0.26 -0.09 10 6 -0.32 0.14 -0.11 0.07 -0.02 -0.17 0.06 -0.19 0.07 11 1 0.20 -0.04 0.09 0.04 -0.27 -0.36 0.04 -0.13 0.11 12 1 0.20 -0.02 0.05 0.21 0.23 -0.30 -0.04 -0.26 0.09 13 1 0.11 -0.06 0.02 -0.05 0.03 0.14 -0.35 0.16 -0.11 14 1 0.11 0.06 0.02 0.05 0.03 -0.14 0.35 0.16 0.11 15 1 -0.24 0.08 -0.18 -0.10 0.12 0.02 -0.06 0.12 -0.02 16 1 -0.24 -0.08 -0.18 0.10 0.12 -0.02 0.06 0.12 0.02 4 5 6 A A A Frequencies -- 324.3435 426.9605 476.2979 Red. masses -- 2.7561 2.5599 2.6366 Frc consts -- 0.1708 0.2749 0.3524 IR Inten -- 0.5641 0.2497 2.9922 Raman Activ -- 10.2374 8.2678 7.0865 Depolar (P) -- 0.6210 0.7171 0.7500 Depolar (U) -- 0.7662 0.8352 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.09 -0.10 0.00 0.06 -0.05 0.05 -0.07 2 6 -0.04 0.04 -0.16 0.01 0.22 -0.03 0.04 0.03 0.03 3 6 -0.04 -0.04 -0.16 0.01 -0.22 -0.03 -0.04 0.03 -0.03 4 6 0.16 0.00 0.09 -0.10 0.00 0.06 0.05 0.05 0.07 5 1 0.37 -0.03 0.22 -0.16 -0.12 -0.07 -0.21 0.02 -0.21 6 1 0.37 0.03 0.22 -0.16 0.12 -0.07 0.21 0.02 0.21 7 6 -0.11 0.00 0.07 0.08 0.00 0.01 0.22 -0.08 0.06 8 1 0.00 0.00 0.15 0.05 -0.01 -0.01 0.29 -0.01 0.05 9 1 -0.26 0.00 0.05 0.09 -0.01 0.01 0.33 -0.06 0.09 10 6 -0.11 0.00 0.07 0.08 0.00 0.01 -0.22 -0.08 -0.06 11 1 0.00 0.00 0.15 0.05 0.01 -0.01 -0.29 -0.01 -0.05 12 1 -0.27 0.00 0.05 0.09 0.01 0.01 -0.33 -0.07 -0.09 13 1 -0.03 -0.03 -0.28 0.04 -0.20 -0.33 0.14 0.01 0.05 14 1 -0.03 0.03 -0.28 0.04 0.20 -0.33 -0.14 0.01 -0.05 15 1 -0.14 -0.14 -0.15 0.00 -0.47 0.06 -0.30 0.05 -0.13 16 1 -0.14 0.14 -0.15 0.00 0.47 0.06 0.30 0.06 0.13 7 8 9 A A A Frequencies -- 567.3795 668.9029 730.6712 Red. masses -- 2.6459 2.0084 1.1030 Frc consts -- 0.5018 0.5294 0.3470 IR Inten -- 0.5521 0.2275 4.0981 Raman Activ -- 6.5017 1.1955 15.1433 Depolar (P) -- 0.7499 0.7500 0.5997 Depolar (U) -- 0.8571 0.8571 0.7498 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.14 -0.11 -0.11 0.10 -0.02 0.00 0.02 2 6 -0.09 0.02 -0.09 -0.02 0.07 0.07 0.00 0.00 0.01 3 6 0.09 0.02 0.09 0.02 0.07 -0.07 0.00 0.00 0.01 4 6 -0.13 0.00 -0.14 0.11 -0.11 -0.10 -0.02 0.00 0.02 5 1 0.37 0.05 0.34 -0.24 -0.02 0.07 -0.04 0.00 0.01 6 1 -0.37 0.05 -0.34 0.24 -0.02 -0.07 -0.04 0.00 0.01 7 6 0.12 -0.04 0.06 0.00 0.00 0.00 0.03 -0.01 -0.05 8 1 0.14 -0.05 0.08 -0.03 0.01 -0.03 0.45 -0.08 0.27 9 1 0.09 0.00 0.08 0.03 0.00 0.00 -0.43 0.09 -0.05 10 6 -0.13 -0.04 -0.06 0.00 0.00 0.00 0.03 0.01 -0.05 11 1 -0.14 -0.05 -0.08 0.03 0.01 0.03 0.45 0.09 0.27 12 1 -0.09 0.00 -0.08 -0.03 0.00 0.00 -0.43 -0.09 -0.05 13 1 -0.01 0.03 0.15 -0.11 0.04 0.33 0.00 0.00 0.06 14 1 0.01 0.03 -0.15 0.11 0.04 -0.33 0.00 0.00 0.06 15 1 0.28 0.14 0.10 0.06 0.47 -0.22 -0.05 0.05 -0.02 16 1 -0.28 0.14 -0.10 -0.06 0.47 0.22 -0.05 -0.05 -0.02 10 11 12 A A A Frequencies -- 789.6150 868.0064 896.4581 Red. masses -- 1.2068 1.2970 1.4424 Frc consts -- 0.4433 0.5757 0.6830 IR Inten -- 45.8338 0.7192 1.1300 Raman Activ -- 9.6494 107.6253 4.5641 Depolar (P) -- 0.6674 0.2147 0.7493 Depolar (U) -- 0.8005 0.3536 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.04 -0.04 0.04 0.01 0.11 0.03 0.05 2 6 -0.01 -0.05 0.00 -0.02 -0.02 -0.05 0.02 -0.04 0.02 3 6 -0.01 0.05 0.00 -0.02 0.02 -0.05 -0.02 -0.04 -0.02 4 6 0.06 -0.01 0.04 -0.04 -0.04 0.01 -0.11 0.03 -0.05 5 1 -0.37 -0.04 -0.29 0.04 0.04 0.07 -0.09 -0.01 -0.12 6 1 -0.37 0.04 -0.29 0.04 -0.04 0.07 0.09 -0.01 0.12 7 6 -0.01 -0.01 -0.01 0.05 -0.06 0.04 -0.04 0.02 -0.01 8 1 0.06 0.01 0.02 0.27 0.09 0.07 -0.11 0.02 -0.06 9 1 0.02 0.00 0.00 0.38 -0.06 0.09 0.00 -0.02 -0.03 10 6 -0.01 0.01 -0.01 0.05 0.06 0.04 0.04 0.02 0.01 11 1 0.06 -0.01 0.02 0.27 -0.09 0.07 0.11 0.02 0.05 12 1 0.02 0.00 0.00 0.38 0.06 0.09 -0.01 -0.02 0.03 13 1 -0.36 0.11 -0.29 -0.24 0.04 -0.03 0.44 -0.11 0.32 14 1 -0.36 -0.11 -0.29 -0.24 -0.04 -0.04 -0.44 -0.11 -0.32 15 1 0.14 -0.09 0.11 -0.32 0.17 -0.21 -0.29 0.12 -0.18 16 1 0.14 0.09 0.11 -0.32 -0.17 -0.21 0.29 0.13 0.18 13 14 15 A A A Frequencies -- 966.6088 1045.4935 1090.4189 Red. masses -- 1.0262 1.7365 1.2144 Frc consts -- 0.5649 1.1183 0.8508 IR Inten -- 0.4604 16.8813 18.7658 Raman Activ -- 7.3678 11.2674 6.5140 Depolar (P) -- 0.6246 0.0497 0.1015 Depolar (U) -- 0.7690 0.0947 0.1842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.07 0.10 -0.01 0.02 -0.03 0.06 2 6 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 -0.02 -0.06 3 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 -0.06 4 6 0.00 -0.01 0.00 0.07 -0.10 -0.01 0.02 0.03 0.06 5 1 0.02 0.01 0.01 -0.07 0.01 -0.18 -0.35 -0.14 -0.26 6 1 0.02 -0.01 0.01 -0.07 -0.01 -0.18 -0.35 0.14 -0.26 7 6 0.01 -0.01 -0.02 0.01 0.01 0.01 0.01 0.00 0.02 8 1 -0.18 -0.43 0.15 -0.10 -0.01 -0.05 -0.07 -0.02 -0.02 9 1 0.09 0.42 0.25 -0.10 -0.04 -0.04 0.00 0.00 0.01 10 6 0.01 0.01 -0.02 0.01 -0.01 0.01 0.01 0.00 0.02 11 1 -0.18 0.43 0.15 -0.10 0.01 -0.05 -0.08 0.03 -0.02 12 1 0.10 -0.42 0.25 -0.10 0.04 -0.04 0.00 0.00 0.01 13 1 -0.06 0.01 -0.02 -0.33 -0.15 0.42 0.39 -0.03 0.18 14 1 -0.06 -0.01 -0.02 -0.33 0.15 0.42 0.38 0.03 0.18 15 1 -0.04 0.01 -0.02 0.10 0.27 -0.10 -0.23 0.10 -0.17 16 1 -0.04 -0.01 -0.02 0.10 -0.27 -0.10 -0.23 -0.10 -0.17 16 17 18 A A A Frequencies -- 1098.0093 1116.0104 1145.9798 Red. masses -- 1.1649 1.1514 1.2006 Frc consts -- 0.8274 0.8449 0.9290 IR Inten -- 15.9756 0.6307 12.5459 Raman Activ -- 1.8810 0.4146 0.8711 Depolar (P) -- 0.7499 0.7486 0.7500 Depolar (U) -- 0.8571 0.8562 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.03 0.00 -0.04 -0.06 0.00 -0.06 2 6 0.05 0.00 0.02 0.01 0.00 0.00 0.01 -0.02 0.02 3 6 -0.05 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.02 -0.02 4 6 0.02 0.00 0.00 0.03 0.00 0.04 0.06 0.00 0.06 5 1 -0.02 0.04 0.02 0.20 0.02 0.14 0.43 0.09 0.34 6 1 0.03 0.04 -0.02 -0.20 0.02 -0.14 -0.43 0.09 -0.34 7 6 -0.05 -0.01 -0.04 -0.04 0.00 0.05 0.02 0.01 -0.02 8 1 0.44 0.08 0.21 -0.28 0.07 -0.16 0.08 -0.02 0.04 9 1 0.12 0.11 0.06 0.54 0.00 0.12 -0.25 -0.01 -0.07 10 6 0.05 -0.01 0.04 0.04 0.00 -0.05 -0.02 0.01 0.02 11 1 -0.44 0.08 -0.21 0.28 0.07 0.16 -0.08 -0.03 -0.04 12 1 -0.12 0.11 -0.06 -0.54 0.00 -0.12 0.25 -0.01 0.07 13 1 0.26 -0.04 0.16 0.09 -0.02 0.08 0.12 -0.04 0.14 14 1 -0.27 -0.05 -0.16 -0.09 -0.02 -0.08 -0.12 -0.04 -0.14 15 1 0.30 -0.07 0.14 0.06 0.00 0.02 -0.20 0.09 -0.13 16 1 -0.30 -0.07 -0.13 -0.06 0.00 -0.02 0.20 0.09 0.13 19 20 21 A A A Frequencies -- 1176.1921 1176.7888 1213.4945 Red. masses -- 1.2723 1.2170 1.4730 Frc consts -- 1.0370 0.9930 1.2780 IR Inten -- 17.2064 42.6581 1.0137 Raman Activ -- 0.9126 1.1377 12.8899 Depolar (P) -- 0.6509 0.5771 0.1317 Depolar (U) -- 0.7885 0.7318 0.2328 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.00 -0.03 0.07 0.08 -0.05 2 6 -0.03 -0.02 -0.01 0.07 0.01 0.06 -0.07 0.01 0.04 3 6 0.08 -0.01 0.06 0.01 0.02 0.02 -0.07 -0.01 0.04 4 6 -0.01 0.00 -0.03 0.01 -0.02 -0.01 0.07 -0.08 -0.05 5 1 -0.01 0.10 0.04 -0.06 0.11 0.00 -0.17 0.46 0.02 6 1 -0.05 -0.05 -0.02 -0.03 -0.14 0.04 -0.17 -0.46 0.02 7 6 -0.04 -0.02 -0.01 0.08 0.00 0.04 -0.02 0.01 -0.01 8 1 0.11 0.03 0.04 -0.40 -0.15 -0.17 0.14 0.06 0.06 9 1 0.04 -0.02 0.00 -0.40 -0.16 -0.12 0.13 0.06 0.05 10 6 0.09 -0.01 0.04 0.00 0.02 0.00 -0.02 -0.01 -0.01 11 1 -0.42 0.15 -0.17 -0.07 0.04 -0.03 0.14 -0.06 0.06 12 1 -0.39 0.14 -0.11 -0.13 0.08 -0.05 0.12 -0.06 0.04 13 1 -0.31 0.04 -0.18 0.03 0.03 -0.10 0.27 -0.04 -0.01 14 1 0.16 -0.01 -0.01 -0.26 -0.05 -0.20 0.28 0.04 -0.01 15 1 -0.56 0.06 -0.19 -0.16 -0.07 -0.01 -0.17 -0.26 0.11 16 1 0.09 0.09 0.07 -0.57 -0.02 -0.17 -0.17 0.26 0.11 22 23 24 A A A Frequencies -- 1231.0721 1350.2229 1387.1895 Red. masses -- 1.5182 1.8524 1.5018 Frc consts -- 1.3557 1.9897 1.7026 IR Inten -- 0.4118 0.6823 0.0015 Raman Activ -- 5.5527 41.4762 1.6226 Depolar (P) -- 0.7500 0.1504 0.7500 Depolar (U) -- 0.8571 0.2614 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.03 0.02 -0.05 -0.03 -0.04 -0.01 0.06 2 6 -0.04 0.12 0.01 0.02 0.02 0.05 0.05 0.01 -0.06 3 6 0.04 0.12 -0.01 0.02 -0.02 0.05 -0.05 0.01 0.06 4 6 0.01 -0.08 -0.03 0.02 0.05 -0.03 0.04 -0.01 -0.06 5 1 0.15 -0.34 -0.03 0.06 -0.20 -0.11 -0.15 0.24 0.16 6 1 -0.15 -0.34 0.03 0.06 0.20 -0.11 0.15 0.24 -0.16 7 6 -0.01 0.00 -0.01 -0.02 0.17 0.00 -0.03 0.00 0.10 8 1 0.04 0.01 0.02 0.11 0.35 -0.02 0.09 0.35 -0.07 9 1 0.02 0.01 0.00 0.05 0.36 0.09 -0.10 -0.36 -0.13 10 6 0.01 0.00 0.01 -0.02 -0.17 0.00 0.03 0.00 -0.10 11 1 -0.04 0.01 -0.02 0.11 -0.35 -0.02 -0.09 0.35 0.07 12 1 -0.02 0.01 0.00 0.05 -0.36 0.09 0.10 -0.36 0.12 13 1 0.39 0.13 -0.31 -0.15 0.00 -0.03 0.06 0.00 0.02 14 1 -0.39 0.12 0.31 -0.15 0.00 -0.03 -0.06 0.00 -0.02 15 1 -0.20 -0.18 0.01 -0.32 -0.01 -0.07 -0.17 -0.21 0.11 16 1 0.21 -0.18 -0.01 -0.32 0.01 -0.07 0.17 -0.20 -0.11 25 26 27 A A A Frequencies -- 1401.5230 1438.9137 1597.5415 Red. masses -- 1.4786 1.5592 1.2298 Frc consts -- 1.7112 1.9020 1.8492 IR Inten -- 0.0234 0.4887 2.9581 Raman Activ -- 4.8567 5.4999 5.3788 Depolar (P) -- 0.7500 0.3065 0.7500 Depolar (U) -- 0.8571 0.4692 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.07 -0.06 0.04 0.07 -0.05 0.06 0.06 2 6 -0.05 -0.01 0.07 0.06 -0.01 -0.07 -0.01 0.00 0.02 3 6 0.05 -0.01 -0.07 0.06 0.01 -0.07 0.01 0.00 -0.02 4 6 -0.04 0.01 0.07 -0.06 -0.04 0.07 0.05 0.06 -0.06 5 1 0.16 -0.27 -0.17 -0.21 0.44 0.23 0.13 -0.37 -0.10 6 1 -0.16 -0.27 0.17 -0.21 -0.44 0.23 -0.13 -0.37 0.10 7 6 -0.03 0.00 0.08 0.01 0.09 0.00 0.00 0.00 0.00 8 1 0.17 0.33 -0.03 -0.07 0.15 -0.08 -0.01 0.00 -0.01 9 1 -0.08 -0.30 -0.10 -0.09 0.16 0.02 -0.01 0.01 0.00 10 6 0.03 0.00 -0.08 0.01 -0.09 0.01 0.00 0.00 0.00 11 1 -0.17 0.33 0.03 -0.07 -0.16 -0.08 0.01 0.00 0.01 12 1 0.08 -0.30 0.10 -0.09 -0.16 0.02 0.01 0.01 0.00 13 1 -0.06 0.00 -0.01 -0.02 0.03 -0.08 -0.20 -0.04 0.38 14 1 0.06 0.00 0.01 -0.02 -0.03 -0.08 0.20 -0.04 -0.38 15 1 0.21 0.21 -0.11 0.22 0.21 -0.10 -0.10 -0.34 0.09 16 1 -0.21 0.21 0.11 0.22 -0.21 -0.11 0.10 -0.34 -0.09 28 29 30 A A A Frequencies -- 1633.1539 1634.4616 1690.5592 Red. masses -- 1.1066 1.8227 1.2493 Frc consts -- 1.7390 2.8689 2.1036 IR Inten -- 2.7793 7.5679 3.6964 Raman Activ -- 4.4668 11.7625 12.2874 Depolar (P) -- 0.7498 0.4564 0.5169 Depolar (U) -- 0.8570 0.6267 0.6815 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.18 0.02 0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 -0.03 -0.04 0.02 -0.02 0.04 0.04 3 6 0.00 0.00 0.00 -0.03 0.04 0.02 -0.02 -0.04 0.04 4 6 0.00 0.00 0.00 -0.03 -0.18 0.01 0.01 0.01 -0.01 5 1 0.00 -0.01 0.00 0.20 -0.31 -0.16 -0.01 0.02 -0.01 6 1 -0.01 -0.01 0.00 0.20 0.31 -0.16 -0.01 -0.02 -0.01 7 6 -0.01 0.07 0.00 0.02 -0.01 0.01 -0.02 0.08 -0.01 8 1 0.02 -0.39 0.31 -0.05 0.14 -0.13 0.02 -0.25 0.25 9 1 0.19 -0.40 -0.24 -0.13 0.14 0.07 0.17 -0.26 -0.18 10 6 0.01 0.07 0.00 0.02 0.01 0.01 -0.02 -0.08 -0.01 11 1 -0.01 -0.38 -0.30 -0.05 -0.16 -0.14 0.02 0.25 0.25 12 1 -0.19 -0.40 0.24 -0.14 -0.16 0.08 0.17 0.26 -0.18 13 1 -0.01 0.00 0.01 0.26 0.06 -0.33 0.13 0.00 -0.31 14 1 0.00 0.00 0.00 0.26 -0.06 -0.33 0.13 0.00 -0.31 15 1 0.00 0.00 0.00 0.07 0.16 0.00 0.04 0.34 -0.09 16 1 -0.01 0.00 0.00 0.07 -0.16 0.00 0.04 -0.34 -0.09 31 32 33 A A A Frequencies -- 1725.0906 1736.5506 3315.7177 Red. masses -- 1.8452 2.0152 1.0598 Frc consts -- 3.2354 3.5804 6.8649 IR Inten -- 2.7316 2.7270 1.7727 Raman Activ -- 16.6694 9.1789 7.1659 Depolar (P) -- 0.7298 0.7500 0.7498 Depolar (U) -- 0.8438 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.11 -0.03 0.09 -0.09 -0.09 0.01 0.01 -0.02 2 6 -0.05 0.07 0.05 -0.08 0.09 0.09 0.01 -0.02 -0.01 3 6 -0.05 -0.07 0.06 0.08 0.09 -0.09 -0.01 -0.02 0.01 4 6 0.04 0.11 -0.03 -0.09 -0.09 0.09 -0.01 0.01 0.02 5 1 -0.08 0.12 0.04 -0.10 0.36 0.06 -0.15 -0.14 0.22 6 1 -0.08 -0.12 0.04 0.09 0.36 -0.05 0.15 -0.14 -0.22 7 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 8 1 0.04 0.22 -0.21 0.02 0.00 0.01 0.21 -0.22 -0.33 9 1 -0.11 0.23 0.19 0.01 0.00 0.00 -0.04 -0.13 0.24 10 6 0.00 0.12 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 11 1 0.04 -0.22 -0.22 -0.02 0.00 -0.01 -0.21 -0.22 0.33 12 1 -0.11 -0.23 0.19 -0.01 0.00 0.00 0.04 -0.13 -0.24 13 1 0.10 -0.05 -0.26 -0.16 0.07 0.34 0.02 0.30 0.04 14 1 0.10 0.05 -0.26 0.16 0.07 -0.34 -0.02 0.30 -0.04 15 1 0.07 0.39 -0.09 -0.07 -0.39 0.05 0.05 -0.07 -0.16 16 1 0.07 -0.38 -0.09 0.07 -0.39 -0.05 -0.05 -0.07 0.16 34 35 36 A A A Frequencies -- 3319.3372 3323.4834 3331.6894 Red. masses -- 1.0702 1.0626 1.0706 Frc consts -- 6.9473 6.9153 7.0017 IR Inten -- 0.9175 11.1112 32.1761 Raman Activ -- 73.5819 77.7628 8.2081 Depolar (P) -- 0.7500 0.5680 0.7488 Depolar (U) -- 0.8571 0.7245 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.01 -0.01 0.01 -0.02 -0.01 0.02 2 6 0.00 -0.02 0.00 -0.01 0.04 0.02 0.01 -0.03 -0.02 3 6 0.00 -0.01 0.00 -0.01 -0.04 0.02 -0.01 -0.03 0.02 4 6 -0.02 0.02 0.03 -0.01 0.01 0.01 0.02 -0.01 -0.02 5 1 -0.26 -0.24 0.37 0.13 0.12 -0.18 0.18 0.17 -0.26 6 1 0.26 -0.24 -0.37 0.13 -0.13 -0.19 -0.18 0.17 0.26 7 6 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 -0.17 0.18 0.27 -0.07 0.07 0.11 -0.07 0.07 0.10 9 1 0.03 0.11 -0.20 0.01 0.05 -0.08 0.01 0.05 -0.09 10 6 -0.01 -0.03 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 11 1 0.17 0.18 -0.27 -0.06 -0.07 0.10 0.07 0.07 -0.11 12 1 -0.03 0.11 0.21 0.01 -0.04 -0.08 -0.01 0.05 0.10 13 1 0.01 0.20 0.02 0.04 0.54 0.07 0.03 0.45 0.06 14 1 -0.01 0.21 -0.03 0.04 -0.54 0.07 -0.03 0.45 -0.06 15 1 0.01 -0.02 -0.04 0.10 -0.13 -0.29 0.11 -0.13 -0.31 16 1 -0.02 -0.02 0.05 0.10 0.12 -0.28 -0.10 -0.13 0.31 37 38 39 A A A Frequencies -- 3334.9446 3348.1511 3395.6210 Red. masses -- 1.0654 1.0902 1.1116 Frc consts -- 6.9813 7.2003 7.5512 IR Inten -- 12.8353 14.2944 0.4767 Raman Activ -- 127.5104 227.1549 57.6024 Depolar (P) -- 0.0862 0.1188 0.7500 Depolar (U) -- 0.1588 0.2124 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.03 0.03 -0.04 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 -0.01 0.01 0.02 0.00 -0.02 0.02 3 6 0.00 0.01 0.00 -0.01 -0.01 0.02 0.00 -0.02 -0.02 4 6 0.01 0.00 -0.01 0.03 -0.03 -0.04 0.00 0.00 0.00 5 1 -0.06 -0.06 0.09 -0.32 -0.30 0.46 0.02 0.01 -0.02 6 1 -0.06 0.06 0.09 -0.32 0.30 0.46 -0.02 0.02 0.03 7 6 0.02 -0.05 -0.01 0.00 0.00 0.00 0.02 0.01 -0.06 8 1 -0.26 0.27 0.42 0.03 -0.03 -0.04 -0.16 0.17 0.25 9 1 0.05 0.19 -0.34 0.00 -0.02 0.04 -0.06 -0.29 0.48 10 6 0.02 0.04 -0.01 0.00 0.00 0.00 -0.02 0.01 0.06 11 1 -0.26 -0.27 0.41 0.02 0.02 -0.04 0.16 0.17 -0.25 12 1 0.05 -0.19 -0.34 0.00 0.02 0.04 0.06 -0.29 -0.49 13 1 -0.01 -0.13 -0.01 0.01 0.18 0.02 0.01 0.14 0.01 14 1 -0.01 0.13 -0.01 0.01 -0.19 0.02 -0.01 0.14 -0.01 15 1 -0.01 0.02 0.03 0.07 -0.09 -0.21 -0.06 0.07 0.17 16 1 -0.01 -0.02 0.04 0.07 0.09 -0.21 0.06 0.06 -0.17 40 41 42 A A A Frequencies -- 3408.1804 3409.0230 3425.6268 Red. masses -- 1.1122 1.1118 1.1150 Frc consts -- 7.6117 7.6129 7.7091 IR Inten -- 11.9285 5.7512 20.2165 Raman Activ -- 22.7886 72.4809 37.7452 Depolar (P) -- 0.7314 0.7177 0.6943 Depolar (U) -- 0.8449 0.8357 0.8196 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 -0.03 0.03 -0.01 -0.06 0.06 0.00 -0.01 0.01 3 6 0.01 -0.06 -0.06 -0.01 0.03 0.03 0.00 0.01 0.01 4 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.02 -0.03 0.06 0.06 -0.09 0.01 0.01 -0.01 6 1 -0.06 0.05 0.08 0.04 -0.03 -0.05 0.01 -0.01 -0.01 7 6 -0.01 0.00 0.03 0.00 0.00 -0.01 -0.02 -0.01 0.06 8 1 0.07 -0.08 -0.12 -0.01 0.01 0.01 0.18 -0.20 -0.28 9 1 0.02 0.11 -0.19 -0.01 -0.04 0.06 0.06 0.29 -0.48 10 6 0.01 0.00 -0.02 0.01 0.00 -0.02 -0.02 0.01 0.06 11 1 -0.05 -0.06 0.08 -0.05 -0.06 0.08 0.18 0.20 -0.28 12 1 -0.01 0.07 0.11 -0.02 0.10 0.17 0.06 -0.29 -0.48 13 1 0.04 0.46 0.04 -0.02 -0.22 -0.02 -0.01 -0.08 -0.01 14 1 -0.02 0.20 -0.02 -0.04 0.47 -0.04 -0.01 0.08 -0.01 15 1 -0.22 0.25 0.63 0.10 -0.12 -0.30 0.04 -0.05 -0.12 16 1 0.10 0.11 -0.28 0.22 0.25 -0.64 0.04 0.05 -0.12 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 -- 405.91529 497.94592 766.40263 X 0.99975 -0.00045 -0.02224 Y 0.00045 1.00000 -0.00005 Z 0.02224 0.00004 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21338 0.17394 0.11301 Rotational constants (GHZ): 4.44610 3.62437 2.35482 1 imaginary frequencies ignored. Zero-point vibrational energy 398751.8 (Joules/Mol) 95.30397 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 238.92 409.12 466.66 614.30 685.29 (Kelvin) 816.33 962.40 1051.27 1136.08 1248.87 1289.80 1390.73 1504.23 1568.87 1579.79 1605.69 1648.81 1692.28 1693.13 1745.95 1771.24 1942.67 1995.85 2016.48 2070.27 2298.50 2349.74 2351.62 2432.33 2482.02 2498.51 4770.57 4775.78 4781.75 4793.55 4798.24 4817.24 4885.54 4903.61 4904.82 4928.71 Zero-point correction= 0.151877 (Hartree/Particle) Thermal correction to Energy= 0.157566 Thermal correction to Enthalpy= 0.158510 Thermal correction to Gibbs Free Energy= 0.122934 Sum of electronic and zero-point Energies= -231.451332 Sum of electronic and thermal Energies= -231.445643 Sum of electronic and thermal Enthalpies= -231.444699 Sum of electronic and thermal Free Energies= -231.480274 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.874 21.702 74.875 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.096 15.741 9.205 Vibration 1 0.624 1.884 2.480 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.288 Vibration 4 0.789 1.412 0.869 Vibration 5 0.833 1.303 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.284581D-56 -56.545794 -130.201502 Total V=0 0.205316D+14 13.312422 30.652984 Vib (Bot) 0.691075D-69 -69.160475 -159.247878 Vib (Bot) 1 0.121511D+01 0.084615 0.194834 Vib (Bot) 2 0.674575D+00 -0.170970 -0.393672 Vib (Bot) 3 0.578066D+00 -0.238022 -0.548066 Vib (Bot) 4 0.409057D+00 -0.388216 -0.893901 Vib (Bot) 5 0.352252D+00 -0.453147 -1.043409 Vib (Bot) 6 0.271958D+00 -0.565498 -1.302106 Vib (V=0) 0.498587D+01 0.697741 1.606608 Vib (V=0) 1 0.181396D+01 0.258628 0.595512 Vib (V=0) 2 0.133967D+01 0.126999 0.292426 Vib (V=0) 3 0.126430D+01 0.101852 0.234522 Vib (V=0) 4 0.114601D+01 0.059188 0.136285 Vib (V=0) 5 0.111162D+01 0.045957 0.105820 Vib (V=0) 6 0.106918D+01 0.029049 0.066888 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140891D+06 5.148884 11.855743 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124636 -0.000051340 0.000003453 2 6 -0.000104411 0.000048498 0.000117955 3 6 0.000054923 -0.000032962 0.000098079 4 6 0.000024722 0.000045760 -0.000140032 5 1 0.000033758 0.000028052 -0.000074046 6 1 0.000032629 -0.000034789 0.000005373 7 6 -0.000111306 -0.000057066 0.000032274 8 1 -0.000005524 -0.000012318 0.000035348 9 1 -0.000006165 -0.000012993 0.000007207 10 6 0.000128826 0.000029050 -0.000045741 11 1 0.000007136 0.000026697 -0.000018307 12 1 0.000011658 0.000012586 -0.000013992 13 1 -0.000001970 0.000009505 -0.000005110 14 1 0.000028171 -0.000004256 0.000011099 15 1 0.000009786 -0.000032168 -0.000035553 16 1 0.000022403 0.000037744 0.000021991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140032 RMS 0.000053319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000161765 RMS 0.000041886 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.05386 0.00648 0.01969 0.02105 0.02266 Eigenvalues --- 0.02285 0.02544 0.02738 0.02748 0.02952 Eigenvalues --- 0.03003 0.03216 0.03396 0.04223 0.06665 Eigenvalues --- 0.11049 0.12108 0.12710 0.12795 0.12865 Eigenvalues --- 0.13093 0.13779 0.14363 0.16085 0.17501 Eigenvalues --- 0.18707 0.22830 0.26430 0.35954 0.38137 Eigenvalues --- 0.38612 0.39010 0.39389 0.39725 0.40135 Eigenvalues --- 0.40511 0.40784 0.40933 0.46945 0.53159 Eigenvalues --- 0.57186 0.593361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12262 0.13223 0.00049 0.43990 0.10633 R6 R7 R8 R9 R10 1 0.09985 -0.01888 -0.00970 -0.12077 0.17974 R11 R12 R13 R14 R15 1 0.40110 0.10580 0.11768 -0.01461 -0.00947 R16 R17 R18 R19 R20 1 0.00015 -0.00869 -0.00875 -0.15891 0.24441 R21 R22 R23 R24 R25 1 0.05271 -0.00871 -0.00941 0.19309 0.04119 A1 A2 A3 A4 A5 1 0.01802 0.00708 -0.02662 0.05509 0.04466 A6 A7 A8 A9 A10 1 0.01054 0.04421 0.04493 0.00824 0.01793 A11 A12 A13 A14 A15 1 -0.02531 0.00568 0.00648 0.06293 0.05509 A16 A17 A18 D1 D2 1 0.06509 0.05963 0.00935 0.11982 -0.17138 D3 D4 D5 D6 D7 1 0.10875 -0.18244 0.00811 0.00029 0.01477 D8 D9 D10 D11 D12 1 0.00695 -0.09002 -0.07816 0.16772 0.17959 D13 D14 D15 D16 1 -0.01015 0.31975 -0.31556 0.01434 Angle between quadratic step and forces= 71.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068345 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58875 0.00016 0.00000 0.00019 0.00019 2.58895 R2 2.63483 0.00013 0.00000 0.00030 0.00030 2.63512 R3 2.03044 0.00001 0.00000 0.00002 0.00002 2.03045 R4 4.17348 0.00003 0.00000 0.00199 0.00199 4.17547 R5 4.67298 -0.00001 0.00000 0.00169 0.00169 4.67466 R6 4.69355 0.00001 0.00000 0.00203 0.00203 4.69558 R7 2.03018 -0.00003 0.00000 -0.00007 -0.00007 2.03011 R8 2.02339 0.00004 0.00000 0.00011 0.00011 2.02349 R9 2.58878 0.00007 0.00000 0.00017 0.00017 2.58895 R10 5.59656 0.00004 0.00000 -0.00061 -0.00061 5.59594 R11 4.17712 -0.00002 0.00000 -0.00165 -0.00165 4.17547 R12 4.67635 -0.00001 0.00000 -0.00168 -0.00168 4.67467 R13 4.69742 -0.00002 0.00000 -0.00184 -0.00184 4.69558 R14 2.03010 0.00001 0.00000 0.00001 0.00001 2.03011 R15 2.02360 -0.00004 0.00000 -0.00011 -0.00011 2.02349 R16 2.03044 0.00001 0.00000 0.00001 0.00001 2.03045 R17 2.02905 0.00003 0.00000 0.00007 0.00007 2.02912 R18 2.02350 0.00000 0.00000 0.00001 0.00001 2.02351 R19 2.59977 0.00015 0.00000 0.00027 0.00027 2.60004 R20 5.04711 0.00002 0.00000 0.00196 0.00196 5.04907 R21 4.50676 0.00002 0.00000 0.00133 0.00133 4.50808 R22 2.02911 0.00001 0.00000 0.00001 0.00001 2.02912 R23 2.02350 0.00001 0.00000 0.00002 0.00002 2.02351 R24 5.05096 -0.00002 0.00000 -0.00189 -0.00189 5.04907 R25 4.50902 -0.00002 0.00000 -0.00093 -0.00093 4.50808 A1 2.12004 -0.00001 0.00000 0.00004 0.00004 2.12008 A2 2.07491 0.00008 0.00000 0.00056 0.00056 2.07547 A3 2.06476 -0.00008 0.00000 -0.00050 -0.00050 2.06427 A4 2.09349 0.00004 0.00000 0.00024 0.00024 2.09373 A5 2.10884 -0.00001 0.00000 -0.00006 -0.00006 2.10878 A6 2.00099 -0.00001 0.00000 0.00007 0.00007 2.00107 A7 2.09386 -0.00002 0.00000 -0.00013 -0.00013 2.09373 A8 2.10883 0.00001 0.00000 -0.00005 -0.00005 2.10878 A9 2.00114 0.00000 0.00000 -0.00007 -0.00007 2.00107 A10 2.12015 0.00000 0.00000 -0.00007 -0.00007 2.12008 A11 2.06416 0.00003 0.00000 0.00010 0.00010 2.06427 A12 2.07566 -0.00003 0.00000 -0.00019 -0.00019 2.07547 A13 2.01004 -0.00001 0.00000 0.00000 0.00000 2.01004 A14 2.09003 -0.00001 0.00000 0.00007 0.00007 2.09010 A15 2.09391 0.00001 0.00000 0.00007 0.00007 2.09397 A16 2.09012 0.00002 0.00000 -0.00001 -0.00001 2.09010 A17 2.09395 0.00001 0.00000 0.00002 0.00002 2.09397 A18 2.01010 -0.00001 0.00000 -0.00005 -0.00005 2.01004 D1 -2.99996 0.00003 0.00000 0.00024 0.00024 -2.99972 D2 0.58261 -0.00001 0.00000 -0.00044 -0.00044 0.58217 D3 -0.09340 0.00002 0.00000 0.00072 0.00072 -0.09269 D4 -2.79402 -0.00001 0.00000 0.00004 0.00004 -2.79398 D5 -0.00020 0.00000 0.00000 0.00019 0.00019 0.00000 D6 2.90907 -0.00001 0.00000 -0.00059 -0.00059 2.90849 D7 -2.90807 -0.00001 0.00000 -0.00041 -0.00041 -2.90849 D8 0.00120 -0.00003 0.00000 -0.00120 -0.00120 0.00000 D9 2.99959 0.00001 0.00000 0.00013 0.00013 2.99972 D10 0.09181 0.00003 0.00000 0.00088 0.00088 0.09269 D11 -0.58164 -0.00002 0.00000 -0.00053 -0.00053 -0.58217 D12 2.79376 -0.00001 0.00000 0.00022 0.00022 2.79398 D13 0.00030 -0.00003 0.00000 -0.00030 -0.00030 0.00000 D14 2.68008 -0.00001 0.00000 -0.00042 -0.00042 2.67967 D15 -2.67902 -0.00001 0.00000 -0.00064 -0.00064 -2.67967 D16 0.00076 0.00001 0.00000 -0.00076 -0.00076 0.00000 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001654 0.001800 YES RMS Displacement 0.000683 0.001200 YES Predicted change in Energy=-3.075770D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3699 -DE/DX = 0.0002 ! ! R2 R(1,4) 1.3943 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0745 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2085 -DE/DX = 0.0 ! ! R5 R(2,8) 2.4728 -DE/DX = 0.0 ! ! R6 R(2,9) 2.4837 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0743 -DE/DX = 0.0 ! ! R8 R(2,16) 1.0707 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3699 -DE/DX = 0.0001 ! ! R10 R(3,7) 2.9616 -DE/DX = 0.0 ! ! R11 R(3,10) 2.2104 -DE/DX = 0.0 ! ! R12 R(3,11) 2.4746 -DE/DX = 0.0 ! ! R13 R(3,12) 2.4858 -DE/DX = 0.0 ! ! R14 R(3,13) 1.0743 -DE/DX = 0.0 ! ! R15 R(3,15) 1.0708 -DE/DX = 0.0 ! ! R16 R(4,6) 1.0745 -DE/DX = 0.0 ! ! R17 R(7,8) 1.0737 -DE/DX = 0.0 ! ! R18 R(7,9) 1.0708 -DE/DX = 0.0 ! ! R19 R(7,10) 1.3757 -DE/DX = 0.0001 ! ! R20 R(7,14) 2.6708 -DE/DX = 0.0 ! ! R21 R(7,16) 2.3849 -DE/DX = 0.0 ! ! R22 R(10,11) 1.0738 -DE/DX = 0.0 ! ! R23 R(10,12) 1.0708 -DE/DX = 0.0 ! ! R24 R(10,13) 2.6729 -DE/DX = 0.0 ! ! R25 R(10,15) 2.3861 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.4695 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.8835 -DE/DX = 0.0001 ! ! A3 A(4,1,5) 118.3023 -DE/DX = -0.0001 ! ! A4 A(1,2,14) 119.9483 -DE/DX = 0.0 ! ! A5 A(1,2,16) 120.8274 -DE/DX = 0.0 ! ! A6 A(14,2,16) 114.6483 -DE/DX = 0.0 ! ! A7 A(4,3,13) 119.9692 -DE/DX = 0.0 ! ! A8 A(4,3,15) 120.8268 -DE/DX = 0.0 ! ! A9 A(13,3,15) 114.6566 -DE/DX = 0.0 ! ! A10 A(1,4,3) 121.4757 -DE/DX = 0.0 ! ! A11 A(1,4,6) 118.2679 -DE/DX = 0.0 ! ! A12 A(3,4,6) 118.9267 -DE/DX = 0.0 ! ! A13 A(8,7,9) 115.1668 -DE/DX = 0.0 ! ! A14 A(8,7,10) 119.7501 -DE/DX = 0.0 ! ! A15 A(9,7,10) 119.9721 -DE/DX = 0.0 ! ! A16 A(7,10,11) 119.7549 -DE/DX = 0.0 ! ! A17 A(7,10,12) 119.9746 -DE/DX = 0.0 ! ! A18 A(11,10,12) 115.1701 -DE/DX = 0.0 ! ! D1 D(4,1,2,14) -171.8851 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) 33.3812 -DE/DX = 0.0 ! ! D3 D(5,1,2,14) -5.3517 -DE/DX = 0.0 ! ! D4 D(5,1,2,16) -160.0853 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.0112 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 166.6777 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -166.6203 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 0.0686 -DE/DX = 0.0 ! ! D9 D(13,3,4,1) 171.8637 -DE/DX = 0.0 ! ! D10 D(13,3,4,6) 5.2601 -DE/DX = 0.0 ! ! D11 D(15,3,4,1) -33.3258 -DE/DX = 0.0 ! ! D12 D(15,3,4,6) 160.0706 -DE/DX = 0.0 ! ! D13 D(8,7,10,11) 0.017 -DE/DX = 0.0 ! ! D14 D(8,7,10,12) 153.5574 -DE/DX = 0.0 ! ! D15 D(9,7,10,11) -153.4968 -DE/DX = 0.0 ! ! 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7405,-0.00003263,0.00003479,-0.00000537,0.00011131,0.00005707,-0.00003 227,0.00000552,0.00001232,-0.00003535,0.00000616,0.00001299,-0.0000072 1,-0.00012883,-0.00002905,0.00004574,-0.00000714,-0.00002670,0.0000183 1,-0.00001166,-0.00001259,0.00001399,0.00000197,-0.00000951,0.00000511 ,-0.00002817,0.00000426,-0.00001110,-0.00000979,0.00003217,0.00003555, -0.00002240,-0.00003774,-0.00002199|||@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 16:09:05 2011.