Entering Link 1 = C:\G03W\l1.exe PID= 612. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevC.01 3-Apr-2004 24-Oct-2012 ****************************************** %chk=C:\Users\user\Desktop\chair ts calc.chk Default route: MaxDisk=2000MB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11,27=262144000/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(1); 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.56977 1.16279 0. H -2.11803 1.17394 0.92138 H -0.49764 1.17665 0.06149 C -2.21786 1.13163 -1.22763 C -1.56882 1.11582 -2.45505 H -3.29343 1.11891 -1.2278 H -2.11637 1.09171 -3.37661 H -0.49664 1.12733 -2.5162 C -0.43743 -0.79489 -0.15077 H 0.10845 -0.74687 0.77084 H -1.50343 -0.91031 -0.08952 C 0.20603 -0.71137 -1.3784 C -0.44029 -0.76663 -2.60611 H 1.2755 -0.59629 -1.37832 H 0.10343 -0.6974 -3.52765 H -1.50644 -0.88064 -2.66751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2666 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.0761 calculate D2E/DX2 analytically ! ! R6 R(3,9) 1.9838 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3885 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0756 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.4444 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0722 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.074 calculate D2E/DX2 analytically ! ! R12 R(5,13) 2.2 calculate D2E/DX2 analytically ! ! R13 R(5,16) 2.0087 calculate D2E/DX2 analytically ! ! R14 R(8,12) 2.2736 calculate D2E/DX2 analytically ! ! R15 R(8,13) 1.8969 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0722 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.074 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3885 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.0756 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.0722 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4591 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.4197 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.1212 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 124.3054 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 117.8473 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 117.8473 calculate D2E/DX2 analytically ! ! A7 A(4,5,7) 121.4197 calculate D2E/DX2 analytically ! ! A8 A(4,5,8) 121.1212 calculate D2E/DX2 analytically ! ! A9 A(7,5,8) 117.4591 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 117.4591 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 121.4197 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 121.1212 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 124.3054 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 117.8473 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 117.8473 calculate D2E/DX2 analytically ! ! A16 A(12,13,15) 121.4197 calculate D2E/DX2 analytically ! ! A17 A(12,13,16) 121.1212 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,5,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(6,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(6,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D13 D(9,12,13,15) 180.0 calculate D2E/DX2 analytically ! ! D14 D(9,12,13,16) 0.0 calculate D2E/DX2 analytically ! ! D15 D(14,12,13,15) 0.0 calculate D2E/DX2 analytically ! ! D16 D(14,12,13,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 66 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569767 1.162791 0.000000 2 1 0 -2.118033 1.173940 0.921384 3 1 0 -0.497636 1.176646 0.061494 4 6 0 -2.217863 1.131632 -1.227627 5 6 0 -1.568820 1.115817 -2.455048 6 1 0 -3.293432 1.118910 -1.227799 7 1 0 -2.116375 1.091705 -3.376607 8 1 0 -0.496641 1.127326 -2.516200 9 6 0 -0.437427 -0.794887 -0.150774 10 1 0 0.108452 -0.746869 0.770843 11 1 0 -1.503432 -0.910308 -0.089519 12 6 0 0.206031 -0.711365 -1.378395 13 6 0 -0.440294 -0.766630 -2.606107 14 1 0 1.275501 -0.596285 -1.378319 15 1 0 0.103433 -0.697401 -3.527647 16 1 0 -1.506442 -0.880639 -2.667513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072226 0.000000 3 H 1.073983 1.834422 0.000000 4 C 1.388549 2.151745 2.150126 0.000000 5 C 2.455497 3.421302 2.735712 1.388549 0.000000 6 H 2.116704 2.450220 3.079300 1.075644 2.116704 7 H 3.421302 4.298778 3.801062 2.151745 1.072226 8 H 2.735712 3.801062 2.578166 2.150126 1.073983 9 C 2.266590 2.801828 1.983841 2.835673 3.200081 10 H 2.656581 2.944386 2.137856 3.596442 4.085244 11 H 2.076090 2.396612 2.321596 2.444426 3.115314 12 C 2.926755 3.774206 2.476493 3.048710 2.765479 13 C 3.433682 4.361630 3.300865 2.943358 2.200000 14 H 3.617964 4.465244 2.891429 3.900256 3.490101 15 H 4.324836 5.313258 4.093321 3.744846 2.689733 16 H 3.360840 4.180374 3.563369 2.574612 2.008699 6 7 8 9 10 6 H 0.000000 7 H 2.450220 0.000000 8 H 3.079300 1.834422 0.000000 9 C 3.602688 4.096839 3.048549 0.000000 10 H 4.364460 5.052875 3.831892 1.072226 0.000000 11 H 2.935558 3.897268 3.324810 1.073983 1.834422 12 C 3.952066 3.554924 2.273573 1.388549 2.151745 13 C 3.687193 2.618459 1.896926 2.455497 3.421302 14 H 4.882591 4.283373 2.721415 2.116704 2.450220 15 H 4.486310 2.855042 2.170886 3.421302 4.298778 16 H 3.043732 2.182882 2.252669 2.735712 3.801062 11 12 13 14 15 11 H 0.000000 12 C 2.150126 0.000000 13 C 2.735712 1.388549 0.000000 14 H 3.079300 1.075644 2.116704 0.000000 15 H 3.801062 2.151745 1.072226 2.450220 0.000000 16 H 2.578166 2.150126 1.073983 3.079300 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429929 0.919345 -0.275815 2 1 0 -2.083559 1.674471 0.114340 3 1 0 -0.735633 1.212470 -1.040976 4 6 0 -1.476580 -0.388570 0.188134 5 6 0 -0.659976 -1.412314 -0.273573 6 1 0 -2.192380 -0.624201 0.955675 7 1 0 -0.735622 -2.407507 0.118265 8 1 0 0.072784 -1.235672 -1.038622 9 6 0 0.700135 1.424641 0.311496 10 1 0 0.758491 2.414652 -0.096106 11 1 0 0.041678 1.270613 1.145852 12 6 0 1.445953 0.379250 -0.216692 13 6 0 1.416799 -0.923447 0.263095 14 1 0 2.088548 0.592606 -1.052491 15 1 0 2.013138 -1.696086 -0.180839 16 1 0 0.794144 -1.194778 1.095033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6880496 3.5392937 2.2205856 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 227.5087662106 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.533291877 A.U. after 14 cycles Convg = 0.3178D-08 -V/T = 2.0015 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= 4252374. 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. 47 vectors were produced by pass 4. 4 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.30D-15 Conv= 1.00D-12. Inverted reduced A of dimension 245 with in-core refinement. Isotropic polarizability for W= 0.000000 70.66 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 -- -11.17880 -11.17171 -11.17129 -11.16730 -11.16506 Alpha occ. eigenvalues -- -11.16494 -1.09926 -1.03986 -0.96138 -0.87734 Alpha occ. eigenvalues -- -0.78385 -0.73857 -0.66486 -0.64743 -0.60846 Alpha occ. eigenvalues -- -0.59808 -0.54675 -0.52959 -0.52460 -0.50830 Alpha occ. eigenvalues -- -0.43714 -0.32834 -0.25124 Alpha virt. eigenvalues -- 0.10793 0.17210 0.27753 0.28369 0.30774 Alpha virt. eigenvalues -- 0.31233 0.32084 0.35478 0.36436 0.37873 Alpha virt. eigenvalues -- 0.38434 0.39095 0.40419 0.53321 0.54038 Alpha virt. eigenvalues -- 0.56827 0.60265 0.83685 0.90323 0.92771 Alpha virt. eigenvalues -- 0.93293 0.99315 1.01720 1.05498 1.05676 Alpha virt. eigenvalues -- 1.06526 1.07131 1.14652 1.16128 1.19028 Alpha virt. eigenvalues -- 1.20072 1.27031 1.29713 1.33543 1.33878 Alpha virt. eigenvalues -- 1.36759 1.37637 1.39331 1.40920 1.43033 Alpha virt. eigenvalues -- 1.47701 1.56328 1.66750 1.67280 1.69194 Alpha virt. eigenvalues -- 1.75266 1.86374 1.90543 2.16774 2.21099 Alpha virt. eigenvalues -- 2.28373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.384472 0.391209 0.404452 0.437216 -0.092345 -0.038194 2 H 0.391209 0.457467 -0.019850 -0.046870 0.002277 -0.001389 3 H 0.404452 -0.019850 0.435344 -0.048758 0.001809 0.001695 4 C 0.437216 -0.046870 -0.048758 5.275034 0.422561 0.405452 5 C -0.092345 0.002277 0.001809 0.422561 5.431991 -0.038808 6 H -0.038194 -0.001389 0.001695 0.405452 -0.038808 0.448147 7 H 0.002271 -0.000039 -0.000006 -0.046150 0.392280 -0.001338 8 H 0.001835 -0.000001 0.001272 -0.048614 0.408332 0.001719 9 C 0.017109 -0.001148 -0.021803 -0.030597 -0.013721 0.000109 10 H -0.005035 0.000031 -0.001815 0.000930 0.000106 -0.000006 11 H -0.018509 -0.000444 -0.002153 -0.011783 0.000352 0.000124 12 C -0.025169 0.000639 -0.011940 -0.009996 -0.044983 -0.000133 13 C -0.006971 0.000021 0.000105 -0.023229 0.025696 0.000009 14 H 0.000088 -0.000003 0.000177 -0.000066 0.000183 0.000000 15 H 0.000020 0.000000 -0.000002 0.000737 -0.004577 -0.000004 16 H 0.000213 0.000001 0.000043 -0.008503 -0.021853 0.000123 7 8 9 10 11 12 1 C 0.002271 0.001835 0.017109 -0.005035 -0.018509 -0.025169 2 H -0.000039 -0.000001 -0.001148 0.000031 -0.000444 0.000639 3 H -0.000006 0.001272 -0.021803 -0.001815 -0.002153 -0.011940 4 C -0.046150 -0.048614 -0.030597 0.000930 -0.011783 -0.009996 5 C 0.392280 0.408332 -0.013721 0.000106 0.000352 -0.044983 6 H -0.001338 0.001719 0.000109 -0.000006 0.000124 -0.000133 7 H 0.458531 -0.019451 0.000120 0.000000 -0.000003 0.001306 8 H -0.019451 0.439946 0.000365 -0.000007 0.000129 -0.022096 9 C 0.000120 0.000365 5.401470 0.392394 0.403078 0.441571 10 H 0.000000 -0.000007 0.392394 0.457147 -0.019102 -0.047033 11 H -0.000003 0.000129 0.403078 -0.019102 0.431253 -0.048730 12 C 0.001306 -0.022096 0.441571 -0.047033 -0.048730 5.307963 13 C -0.005282 -0.032288 -0.094418 0.002326 0.001657 0.418136 14 H -0.000008 0.000204 -0.037590 -0.001296 0.001689 0.405418 15 H 0.000047 -0.001403 0.002253 -0.000041 -0.000001 -0.046738 16 H -0.001588 -0.002962 0.001875 -0.000007 0.001225 -0.046676 13 14 15 16 1 C -0.006971 0.000088 0.000020 0.000213 2 H 0.000021 -0.000003 0.000000 0.000001 3 H 0.000105 0.000177 -0.000002 0.000043 4 C -0.023229 -0.000066 0.000737 -0.008503 5 C 0.025696 0.000183 -0.004577 -0.021853 6 H 0.000009 0.000000 -0.000004 0.000123 7 H -0.005282 -0.000008 0.000047 -0.001588 8 H -0.032288 0.000204 -0.001403 -0.002962 9 C -0.094418 -0.037590 0.002253 0.001875 10 H 0.002326 -0.001296 -0.000041 -0.000007 11 H 0.001657 0.001689 -0.000001 0.001225 12 C 0.418136 0.405418 -0.046738 -0.046676 13 C 5.436793 -0.039488 0.391340 0.400170 14 H -0.039488 0.446594 -0.001210 0.001679 15 H 0.391340 -0.001210 0.451244 -0.018375 16 H 0.400170 0.001679 -0.018375 0.425457 Mulliken atomic charges: 1 1 C -0.452662 2 H 0.218100 3 H 0.261429 4 C -0.267362 5 C -0.469300 6 H 0.222493 7 H 0.219312 8 H 0.273022 9 C -0.461067 10 H 0.221408 11 H 0.261218 12 C -0.271537 13 C -0.474575 14 H 0.223630 15 H 0.226713 16 H 0.269179 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.026867 2 H 0.000000 3 H 0.000000 4 C -0.044869 5 C 0.023033 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.021559 10 H 0.000000 11 H 0.000000 12 C -0.047907 13 C 0.021317 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.099398 2 H 0.035544 3 H 0.075625 4 C -0.013958 5 C -0.145243 6 H 0.027500 7 H 0.037424 8 H 0.092662 9 C -0.120839 10 H 0.043684 11 H 0.069650 12 C -0.047544 13 C -0.106880 14 H 0.029032 15 H 0.040013 16 H 0.082729 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011771 2 H 0.000000 3 H 0.000000 4 C 0.013543 5 C -0.015158 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.007505 10 H 0.000000 11 H 0.000000 12 C -0.018512 13 C 0.015862 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 604.8908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0858 Y= -0.0212 Z= 0.0859 Tot= 0.1233 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3293 YY= -35.8266 ZZ= -40.4126 XY= -2.5443 XZ= -5.5244 YZ= -1.7829 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8065 YY= 3.6963 ZZ= -0.8898 XY= -2.5443 XZ= -5.5244 YZ= -1.7829 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7840 YYY= 0.2707 ZZZ= 0.5115 XYY= 0.2645 XXY= -0.4798 XXZ= -0.0718 XZZ= 0.7246 YZZ= 0.2396 YYZ= 0.2284 XYZ= 0.2543 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -437.7991 YYYY= -310.3690 ZZZZ= -82.4141 XXXY= -13.0286 XXXZ= -28.9623 YYYX= -7.6870 YYYZ= -8.8071 ZZZX= -10.2529 ZZZY= -3.4068 XXYY= -122.2158 XXZZ= -87.8424 YYZZ= -71.8839 XXYZ= -2.1840 YYXZ= -9.4333 ZZXY= -0.9870 N-N= 2.275087662106D+02 E-N=-9.929516296763D+02 KE= 2.311957685447D+02 Exact polarizability: 91.172 -1.111 77.477 2.740 -0.443 43.328 Approx polarizability: 86.657 -2.936 78.738 -2.598 -1.494 37.473 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010319889 -0.002571197 -0.020147591 2 1 -0.000306978 -0.002800382 0.000028664 3 1 -0.010031685 0.033768096 0.002145904 4 6 0.008012321 0.020751730 0.003910289 5 6 0.012811944 0.002186089 0.005625738 6 1 -0.000223239 -0.002610338 0.000106209 7 1 -0.000353174 0.003616643 0.000321490 8 1 -0.012806865 0.042564182 -0.003711611 9 6 -0.008401536 0.000365433 -0.016122913 10 1 0.000687579 -0.003958947 -0.000549147 11 1 0.011122181 -0.028642776 0.001716825 12 6 -0.003512943 -0.033407895 0.011057004 13 6 -0.017223942 0.000357205 0.017662101 14 1 0.000134420 0.002204027 -0.000058885 15 1 -0.000138285 0.000908911 0.000160419 16 1 0.009910312 -0.032730781 -0.002144497 ------------------------------------------------------------------- Cartesian Forces: Max 0.042564182 RMS 0.013560318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030570184 RMS 0.010641952 Search for a saddle point. Step number 1 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.11145 0.00402 0.01388 0.01967 0.02235 Eigenvalues --- 0.02414 0.02455 0.02721 0.03021 0.03257 Eigenvalues --- 0.04382 0.04544 0.05155 0.08344 0.08567 Eigenvalues --- 0.11839 0.12211 0.12250 0.12372 0.12533 Eigenvalues --- 0.13075 0.13632 0.15944 0.16413 0.16488 Eigenvalues --- 0.20841 0.22360 0.29255 0.34638 0.39217 Eigenvalues --- 0.39279 0.40244 0.40296 0.40368 0.40421 Eigenvalues --- 0.40459 0.40638 0.41236 0.41966 0.47950 Eigenvalues --- 0.57822 0.582641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00410 -0.01176 0.16367 -0.55478 0.14015 R6 R7 R8 R9 R10 1 0.06507 -0.17173 -0.00142 -0.13045 0.00274 R11 R12 R13 R14 R15 1 0.02273 0.58768 -0.06285 0.13705 -0.15864 R16 R17 R18 R19 R20 1 -0.00267 -0.01374 0.17071 -0.16931 0.00120 R21 R22 A1 A2 A3 1 0.00416 0.01358 -0.00384 0.00178 0.00206 A4 A5 A6 A7 A8 1 -0.05241 0.00297 0.04944 0.03332 -0.05108 A9 A10 A11 A12 A13 1 0.01776 -0.01284 -0.02784 0.04068 0.04606 A14 A15 A16 A17 A18 1 -0.04564 -0.00042 0.00159 -0.00083 -0.00076 D1 D2 D3 D4 D5 1 -0.01840 -0.05311 0.12712 0.09241 -0.10223 D6 D7 D8 D9 D10 1 0.08452 -0.06752 0.11923 -0.09465 -0.06885 D11 D12 D13 D14 D15 1 0.07311 0.09891 -0.04776 0.12639 -0.07356 D16 1 0.10058 RFO step: Lambda0=5.895935890D-04 Lambda=-5.87638527D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.338 Iteration 1 RMS(Cart)= 0.05829371 RMS(Int)= 0.00153245 Iteration 2 RMS(Cart)= 0.00151553 RMS(Int)= 0.00018685 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00018685 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02621 0.00015 0.00000 0.00016 0.00016 2.02637 R2 2.02953 -0.00913 0.00000 -0.01228 -0.01228 2.01726 R3 2.62398 -0.02154 0.00000 -0.00617 -0.00618 2.61780 R4 4.28323 -0.01698 0.00000 -0.10451 -0.10456 4.17867 R5 3.92324 0.01594 0.00000 0.08559 0.08558 4.00882 R6 3.74892 0.02845 0.00000 0.12474 0.12478 3.87370 R7 2.62398 -0.01087 0.00000 -0.00949 -0.00946 2.61451 R8 2.03267 0.00025 0.00000 0.00012 0.00012 2.03279 R9 4.61930 0.01461 0.00000 0.03635 0.03640 4.65569 R10 2.02621 -0.00018 0.00000 -0.00026 -0.00026 2.02595 R11 2.02953 -0.00593 0.00000 -0.01355 -0.01356 2.01597 R12 4.15740 -0.02462 0.00000 -0.06401 -0.06396 4.09344 R13 3.79589 0.02744 0.00000 0.11358 0.11352 3.90941 R14 4.29643 0.02035 0.00000 0.06739 0.06734 4.36377 R15 3.58467 0.03057 0.00000 0.12235 0.12238 3.70705 R16 2.02621 -0.00030 0.00000 -0.00038 -0.00038 2.02583 R17 2.02953 -0.00649 0.00000 -0.01008 -0.01007 2.01946 R18 2.62398 -0.02040 0.00000 -0.00581 -0.00584 2.61814 R19 2.62398 -0.01801 0.00000 -0.01156 -0.01155 2.61242 R20 2.03267 0.00037 0.00000 0.00045 0.00045 2.03312 R21 2.02621 -0.00015 0.00000 0.00015 0.00015 2.02636 R22 2.02953 -0.00846 0.00000 -0.01127 -0.01126 2.01827 A1 2.05005 0.00039 0.00000 -0.00530 -0.00572 2.04433 A2 2.11917 -0.00023 0.00000 -0.00113 -0.00155 2.11762 A3 2.11396 -0.00016 0.00000 0.00643 0.00600 2.11997 A4 2.16954 -0.00576 0.00000 -0.01308 -0.01316 2.15638 A5 2.05682 0.00282 0.00000 0.00559 0.00547 2.06229 A6 2.05682 0.00294 0.00000 0.00749 0.00736 2.06418 A7 2.11917 0.00249 0.00000 0.00378 0.00354 2.12272 A8 2.11396 -0.00592 0.00000 -0.00616 -0.00635 2.10762 A9 2.05005 0.00343 0.00000 0.00238 0.00214 2.05219 A10 2.05005 0.00304 0.00000 0.00059 0.00009 2.05014 A11 2.11917 0.00207 0.00000 0.00208 0.00158 2.12075 A12 2.11396 -0.00511 0.00000 -0.00266 -0.00320 2.11076 A13 2.16954 -0.00928 0.00000 -0.01093 -0.01108 2.15846 A14 2.05682 0.00473 0.00000 0.00492 0.00481 2.06163 A15 2.05682 0.00456 0.00000 0.00601 0.00590 2.06272 A16 2.11917 0.00018 0.00000 -0.00113 -0.00148 2.11769 A17 2.11396 -0.00044 0.00000 0.00522 0.00487 2.11883 A18 2.05005 0.00026 0.00000 -0.00408 -0.00444 2.04561 D1 3.14159 0.00367 0.00000 0.00548 0.00547 -3.13612 D2 0.00000 0.00117 0.00000 -0.02284 -0.02281 -0.02281 D3 0.00000 0.00614 0.00000 0.06119 0.06113 0.06113 D4 3.14159 0.00363 0.00000 0.03287 0.03285 -3.10874 D5 3.14159 0.00187 0.00000 0.00527 0.00526 -3.13633 D6 0.00000 0.00261 0.00000 -0.03483 -0.03483 -0.03483 D7 0.00000 0.00438 0.00000 0.03358 0.03358 0.03358 D8 3.14159 0.00511 0.00000 -0.00651 -0.00652 3.13508 D9 3.14159 -0.00150 0.00000 -0.00648 -0.00647 3.13513 D10 0.00000 -0.00544 0.00000 -0.03648 -0.03646 -0.03646 D11 0.00000 0.00306 0.00000 0.05465 0.05461 0.05461 D12 3.14159 -0.00088 0.00000 0.02465 0.02461 -3.11699 D13 3.14159 -0.00276 0.00000 -0.00267 -0.00268 3.13891 D14 0.00000 -0.00751 0.00000 -0.05322 -0.05327 -0.05327 D15 0.00000 0.00117 0.00000 0.02733 0.02733 0.02733 D16 3.14159 -0.00358 0.00000 -0.02322 -0.02325 3.11834 Item Value Threshold Converged? Maximum Force 0.030570 0.000450 NO RMS Force 0.010642 0.000300 NO Maximum Displacement 0.147490 0.001800 NO RMS Displacement 0.058794 0.001200 NO Predicted change in Energy=-1.896978D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525089 1.151017 -0.020825 2 1 0 -2.063221 1.133485 0.906513 3 1 0 -0.463684 1.250671 0.034078 4 6 0 -2.185660 1.111537 -1.237822 5 6 0 -1.537889 1.125513 -2.460272 6 1 0 -3.259020 1.040861 -1.230796 7 1 0 -2.080690 1.098659 -3.384402 8 1 0 -0.475054 1.200392 -2.513688 9 6 0 -0.475498 -0.791219 -0.146253 10 1 0 0.064416 -0.744131 0.778686 11 1 0 -1.527951 -0.969093 -0.094079 12 6 0 0.171327 -0.697426 -1.367859 13 6 0 -0.478931 -0.759952 -2.586212 14 1 0 1.235706 -0.540522 -1.367390 15 1 0 0.059273 -0.680631 -3.510270 16 1 0 -1.530779 -0.934780 -2.647244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072310 0.000000 3 H 1.067486 1.825758 0.000000 4 C 1.385278 2.147941 2.145295 0.000000 5 C 2.439614 3.407533 2.718706 1.383541 0.000000 6 H 2.117233 2.450838 3.075358 1.075707 2.116854 7 H 3.409558 4.291092 3.784683 2.149183 1.072087 8 H 2.705435 3.771542 2.548288 2.135861 1.066807 9 C 2.211257 2.708074 2.049872 2.781485 3.187040 10 H 2.599487 2.840531 2.193755 3.545793 4.068636 11 H 2.121377 2.389254 2.465043 2.463687 3.160118 12 C 2.847643 3.676711 2.482690 2.973994 2.727249 13 C 3.365629 4.277172 3.302840 2.869416 2.166156 14 H 3.506642 4.342333 2.839087 3.801557 3.415098 15 H 4.247513 5.225320 4.070113 3.662732 2.629749 16 H 3.353902 4.146132 3.619997 2.569582 2.068772 6 7 8 9 10 6 H 0.000000 7 H 2.455569 0.000000 8 H 3.069483 1.829361 0.000000 9 C 3.504389 4.078467 3.093746 0.000000 10 H 4.274276 5.032758 3.861596 1.072024 0.000000 11 H 2.885938 3.925219 3.416104 1.068653 1.829743 12 C 3.848078 3.516240 2.309208 1.385461 2.149713 13 C 3.578962 2.580150 1.961688 2.440161 3.408520 14 H 4.766759 4.213518 2.696568 2.117131 2.453369 15 H 4.378425 2.785885 2.194750 3.408052 4.289429 16 H 2.982667 2.231743 2.385655 2.718305 3.783912 11 12 13 14 15 11 H 0.000000 12 C 2.140996 0.000000 13 C 2.711993 1.382435 0.000000 14 H 3.072913 1.075882 2.115102 0.000000 15 H 3.777943 2.145405 1.072306 2.448583 0.000000 16 H 2.553397 2.142505 1.068023 3.073582 1.826929 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391725 0.907199 -0.283609 2 1 0 -2.015203 1.678720 0.123674 3 1 0 -0.775240 1.167794 -1.115211 4 6 0 -1.433929 -0.387369 0.207621 5 6 0 -0.646483 -1.415796 -0.278643 6 1 0 -2.096915 -0.597618 1.028225 7 1 0 -0.707906 -2.408387 0.121808 8 1 0 0.020658 -1.252931 -1.095022 9 6 0 0.674327 1.424026 0.311349 10 1 0 0.719696 2.412497 -0.101088 11 1 0 0.085189 1.283945 1.191867 12 6 0 1.406052 0.379363 -0.229723 13 6 0 1.386907 -0.909408 0.270107 14 1 0 2.001595 0.576631 -1.103757 15 1 0 1.966990 -1.690819 -0.180159 16 1 0 0.830240 -1.157925 1.147053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6730806 3.6916018 2.2981538 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 229.2600466878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.552214893 A.U. after 13 cycles Convg = 0.1681D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010024567 -0.008302243 -0.014342084 2 1 -0.000148053 -0.001138006 0.000099498 3 1 -0.006459830 0.032079626 0.002026278 4 6 0.003959893 0.023820369 0.001766330 5 6 0.010883340 -0.002828074 0.004184520 6 1 -0.000008095 -0.002270421 0.000154339 7 1 -0.000313026 0.003750368 0.000176319 8 1 -0.008235421 0.040217526 -0.004017283 9 6 -0.009696515 0.005882916 -0.011152001 10 1 0.000617508 -0.003962869 -0.000309931 11 1 0.007822488 -0.028075808 0.001981527 12 6 0.000127313 -0.034006169 0.008971591 13 6 -0.015266320 0.004032194 0.012631450 14 1 -0.000048478 0.001962127 -0.000099842 15 1 -0.000040064 -0.000353342 -0.000001409 16 1 0.006780692 -0.030808195 -0.002069303 ------------------------------------------------------------------- Cartesian Forces: Max 0.040217526 RMS 0.012644225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027518456 RMS 0.008960631 Search for a saddle point. Step number 2 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.11150 0.00433 0.01388 0.01964 0.02235 Eigenvalues --- 0.02414 0.02454 0.02722 0.03005 0.03274 Eigenvalues --- 0.04383 0.04543 0.05156 0.08357 0.08589 Eigenvalues --- 0.11880 0.12212 0.12255 0.12371 0.12539 Eigenvalues --- 0.13094 0.13647 0.15941 0.16408 0.16475 Eigenvalues --- 0.20838 0.22370 0.29282 0.34635 0.39218 Eigenvalues --- 0.39277 0.40229 0.40290 0.40366 0.40420 Eigenvalues --- 0.40443 0.40549 0.41183 0.42058 0.47950 Eigenvalues --- 0.57838 0.582761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00408 -0.01155 0.16316 -0.55749 0.13884 R6 R7 R8 R9 R10 1 0.06926 -0.17067 -0.00143 -0.12793 0.00276 R11 R12 R13 R14 R15 1 0.02260 0.58921 -0.06221 0.13607 -0.15782 R16 R17 R18 R19 R20 1 -0.00264 -0.01302 0.16971 -0.16884 0.00118 R21 R22 A1 A2 A3 1 0.00417 0.01385 -0.00571 -0.00010 -0.00075 A4 A5 A6 A7 A8 1 -0.05179 0.00225 0.04870 0.03485 -0.04798 A9 A10 A11 A12 A13 1 0.01921 -0.01490 -0.02988 0.03629 0.04471 A14 A15 A16 A17 A18 1 -0.04464 0.00056 0.00407 0.00143 0.00166 D1 D2 D3 D4 D5 1 -0.01883 -0.05327 0.12515 0.09072 -0.10219 D6 D7 D8 D9 D10 1 0.08193 -0.06701 0.11710 -0.09467 -0.06947 D11 D12 D13 D14 D15 1 0.07433 0.09953 -0.04818 0.12449 -0.07267 D16 1 0.10000 RFO step: Lambda0=2.336953236D-04 Lambda=-5.31005693D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.333 Iteration 1 RMS(Cart)= 0.05354333 RMS(Int)= 0.00140972 Iteration 2 RMS(Cart)= 0.00131106 RMS(Int)= 0.00024943 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00024943 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02637 0.00018 0.00000 0.00018 0.00018 2.02655 R2 2.01726 -0.00599 0.00000 -0.00807 -0.00805 2.00920 R3 2.61780 -0.01458 0.00000 -0.00386 -0.00385 2.61394 R4 4.17867 -0.01598 0.00000 -0.09793 -0.09793 4.08074 R5 4.00882 0.01520 0.00000 0.08181 0.08188 4.09070 R6 3.87370 0.02581 0.00000 0.11775 0.11768 3.99138 R7 2.61451 -0.00729 0.00000 -0.00555 -0.00555 2.60896 R8 2.03279 0.00016 0.00000 -0.00005 -0.00005 2.03274 R9 4.65569 0.01180 0.00000 0.03810 0.03810 4.69379 R10 2.02595 -0.00009 0.00000 -0.00013 -0.00013 2.02582 R11 2.01597 -0.00377 0.00000 -0.00970 -0.00971 2.00626 R12 4.09344 -0.02023 0.00000 -0.06860 -0.06860 4.02485 R13 3.90941 0.02474 0.00000 0.11003 0.10997 4.01938 R14 4.36377 0.01701 0.00000 0.06416 0.06415 4.42792 R15 3.70705 0.02752 0.00000 0.11906 0.11913 3.82619 R16 2.02583 -0.00013 0.00000 -0.00013 -0.00013 2.02570 R17 2.01946 -0.00428 0.00000 -0.00678 -0.00679 2.01267 R18 2.61814 -0.01381 0.00000 -0.00362 -0.00362 2.61453 R19 2.61242 -0.01210 0.00000 -0.00659 -0.00659 2.60583 R20 2.03312 0.00024 0.00000 0.00019 0.00019 2.03331 R21 2.02636 -0.00005 0.00000 0.00015 0.00015 2.02651 R22 2.01827 -0.00559 0.00000 -0.00768 -0.00766 2.01061 A1 2.04433 0.00006 0.00000 -0.00484 -0.00542 2.03891 A2 2.11762 -0.00020 0.00000 -0.00075 -0.00132 2.11630 A3 2.11997 -0.00008 0.00000 0.00264 0.00207 2.12203 A4 2.15638 -0.00460 0.00000 -0.01230 -0.01243 2.14394 A5 2.06229 0.00221 0.00000 0.00542 0.00527 2.06756 A6 2.06418 0.00231 0.00000 0.00612 0.00597 2.07015 A7 2.12272 0.00177 0.00000 0.00237 0.00197 2.12469 A8 2.10762 -0.00415 0.00000 -0.00464 -0.00501 2.10260 A9 2.05219 0.00229 0.00000 0.00051 0.00012 2.05231 A10 2.05014 0.00196 0.00000 -0.00048 -0.00110 2.04904 A11 2.12075 0.00142 0.00000 0.00122 0.00061 2.12136 A12 2.11076 -0.00372 0.00000 -0.00410 -0.00470 2.10606 A13 2.15846 -0.00702 0.00000 -0.01113 -0.01129 2.14717 A14 2.06163 0.00353 0.00000 0.00482 0.00465 2.06629 A15 2.06272 0.00338 0.00000 0.00546 0.00530 2.06802 A16 2.11769 0.00009 0.00000 -0.00076 -0.00125 2.11644 A17 2.11883 -0.00030 0.00000 0.00223 0.00174 2.12057 A18 2.04561 -0.00006 0.00000 -0.00397 -0.00447 2.04115 D1 -3.13612 0.00270 0.00000 0.00305 0.00307 -3.13305 D2 -0.02281 -0.00074 0.00000 -0.02890 -0.02887 -0.05168 D3 0.06113 0.00771 0.00000 0.06810 0.06813 0.12926 D4 -3.10874 0.00427 0.00000 0.03615 0.03619 -3.07256 D5 -3.13633 0.00156 0.00000 0.00626 0.00625 -3.13008 D6 -0.03483 -0.00081 0.00000 -0.04679 -0.04673 -0.08156 D7 0.03358 0.00500 0.00000 0.03826 0.03824 0.07182 D8 3.13508 0.00263 0.00000 -0.01480 -0.01473 3.12035 D9 3.13513 -0.00123 0.00000 -0.00553 -0.00551 3.12962 D10 -0.03646 -0.00580 0.00000 -0.03941 -0.03937 -0.07584 D11 0.05461 0.00548 0.00000 0.06118 0.06109 0.11569 D12 -3.11699 0.00090 0.00000 0.02730 0.02722 -3.08977 D13 3.13891 -0.00199 0.00000 -0.00157 -0.00159 3.13732 D14 -0.05327 -0.00848 0.00000 -0.06188 -0.06192 -0.11518 D15 0.02733 0.00258 0.00000 0.03234 0.03232 0.05965 D16 3.11834 -0.00390 0.00000 -0.02798 -0.02801 3.09033 Item Value Threshold Converged? Maximum Force 0.027518 0.000450 NO RMS Force 0.008961 0.000300 NO Maximum Displacement 0.132336 0.001800 NO RMS Displacement 0.053885 0.001200 NO Predicted change in Energy=-1.706594D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486133 1.138793 -0.035963 2 1 0 -2.016514 1.101084 0.895342 3 1 0 -0.439783 1.320481 0.014884 4 6 0 -2.155676 1.093762 -1.245521 5 6 0 -1.505546 1.130130 -2.462925 6 1 0 -3.224263 0.970832 -1.235696 7 1 0 -2.042960 1.104633 -3.390159 8 1 0 -0.454029 1.269560 -2.507751 9 6 0 -0.510233 -0.784541 -0.143499 10 1 0 0.025566 -0.739444 0.783849 11 1 0 -1.547055 -1.024127 -0.099388 12 6 0 0.139989 -0.685383 -1.360702 13 6 0 -0.516800 -0.753199 -2.571291 14 1 0 1.197968 -0.489381 -1.361074 15 1 0 0.015227 -0.669025 -3.498581 16 1 0 -1.552504 -0.989792 -2.629360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072406 0.000000 3 H 1.063223 1.819182 0.000000 4 C 1.383238 2.145394 2.141101 0.000000 5 C 2.427055 3.397042 2.704001 1.380603 0.000000 6 H 2.118648 2.452947 3.072383 1.075680 2.117889 7 H 3.400273 4.285584 3.769759 2.147625 1.072020 8 H 2.681804 3.748438 2.523189 2.125966 1.061668 9 C 2.159434 2.627481 2.112147 2.729461 3.168019 10 H 2.546585 2.751375 2.247476 3.498114 4.047363 11 H 2.164707 2.392990 2.595438 2.483847 3.198258 12 C 2.779716 3.596068 2.500373 2.906665 2.686776 13 C 3.308645 4.207737 3.315778 2.802650 2.129856 14 H 3.407530 4.237202 2.801979 3.710340 3.338544 15 H 4.184735 5.154398 4.063202 3.591172 2.573381 16 H 3.355740 4.124390 3.683414 2.572941 2.126964 6 7 8 9 10 6 H 0.000000 7 H 2.460709 0.000000 8 H 3.062933 1.824979 0.000000 9 C 3.411772 4.056973 3.132439 0.000000 10 H 4.191061 5.010166 3.885966 1.071956 0.000000 11 H 2.843253 3.950534 3.500845 1.065057 1.826003 12 C 3.751915 3.476797 2.343156 1.383547 2.148281 13 C 3.476557 2.539931 2.024730 2.428003 3.398722 14 H 4.658762 4.142666 2.671672 2.118386 2.457183 15 H 4.278326 2.719145 2.227118 3.397944 4.283021 16 H 2.929355 2.281662 2.515176 2.703324 3.768683 11 12 13 14 15 11 H 0.000000 12 C 2.133489 0.000000 13 C 2.691678 1.378948 0.000000 14 H 3.068054 1.075982 2.115338 0.000000 15 H 3.757837 2.141579 1.072383 2.449507 0.000000 16 H 2.530211 2.136981 1.063969 3.069863 1.821048 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.381363 0.865543 -0.286234 2 1 0 -1.999851 1.634230 0.134063 3 1 0 -0.852190 1.108459 -1.175847 4 6 0 -1.385028 -0.419094 0.226643 5 6 0 -0.595302 -1.430691 -0.282344 6 1 0 -1.989049 -0.623512 1.092934 7 1 0 -0.619876 -2.423080 0.122361 8 1 0 -0.002257 -1.267103 -1.147604 9 6 0 0.614436 1.437100 0.308124 10 1 0 0.624341 2.424628 -0.108745 11 1 0 0.100533 1.299694 1.230820 12 6 0 1.360602 0.410969 -0.243687 13 6 0 1.381267 -0.866396 0.275359 14 1 0 1.904038 0.604754 -1.151906 15 1 0 1.967269 -1.641826 -0.177757 16 1 0 0.899372 -1.100828 1.194516 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6603187 3.8374199 2.3717882 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 230.8537638136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.569009247 A.U. after 13 cycles Convg = 0.1712D-08 -V/T = 2.0010 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008969845 -0.012923155 -0.010169451 2 1 -0.000232850 0.000243768 0.000192582 3 1 -0.003642576 0.029666882 0.001822112 4 6 0.000313172 0.026442180 0.000388704 5 6 0.008501484 -0.007141307 0.003108156 6 1 0.000167590 -0.001958202 0.000169470 7 1 -0.000342300 0.003855184 0.000031997 8 1 -0.004382489 0.037537726 -0.004073309 9 6 -0.009534151 0.010253738 -0.007739107 10 1 0.000653774 -0.004069619 -0.000098734 11 1 0.005194601 -0.026698415 0.002229293 12 6 0.003259668 -0.034517305 0.007304231 13 6 -0.012957587 0.007343365 0.009029202 14 1 -0.000224122 0.001743043 -0.000136231 15 1 0.000127400 -0.001283424 -0.000159694 16 1 0.004128541 -0.028494458 -0.001899219 ------------------------------------------------------------------- Cartesian Forces: Max 0.037537726 RMS 0.012039618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023918990 RMS 0.007522626 Search for a saddle point. Step number 3 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.11151 0.00755 0.01388 0.01962 0.02233 Eigenvalues --- 0.02414 0.02455 0.02729 0.02964 0.03347 Eigenvalues --- 0.04412 0.04527 0.05164 0.08371 0.08768 Eigenvalues --- 0.11966 0.12210 0.12283 0.12372 0.12552 Eigenvalues --- 0.13135 0.13804 0.15930 0.16396 0.16439 Eigenvalues --- 0.20830 0.22445 0.29331 0.34628 0.39218 Eigenvalues --- 0.39269 0.40071 0.40275 0.40324 0.40363 Eigenvalues --- 0.40422 0.40440 0.41062 0.42258 0.47950 Eigenvalues --- 0.57862 0.582981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00405 -0.01139 0.16289 -0.55889 0.13806 R6 R7 R8 R9 R10 1 0.07225 -0.16994 -0.00145 -0.12592 0.00278 R11 R12 R13 R14 R15 1 0.02274 0.59050 -0.06156 0.13608 -0.15680 R16 R17 R18 R19 R20 1 -0.00260 -0.01243 0.16912 -0.16850 0.00116 R21 R22 A1 A2 A3 1 0.00419 0.01418 -0.00809 -0.00249 -0.00357 A4 A5 A6 A7 A8 1 -0.05165 0.00166 0.04815 0.03719 -0.04475 A9 A10 A11 A12 A13 1 0.02150 -0.01753 -0.03250 0.03214 0.04388 A14 A15 A16 A17 A18 1 -0.04387 0.00132 0.00697 0.00405 0.00451 D1 D2 D3 D4 D5 1 -0.01905 -0.05347 0.12442 0.09000 -0.10218 D6 D7 D8 D9 D10 1 0.07960 -0.06618 0.11560 -0.09469 -0.07005 D11 D12 D13 D14 D15 1 0.07541 0.10006 -0.04851 0.12236 -0.07161 D16 1 0.09925 RFO step: Lambda0=8.806919423D-05 Lambda=-4.49052528D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.04450392 RMS(Int)= 0.00124848 Iteration 2 RMS(Cart)= 0.00110484 RMS(Int)= 0.00034545 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00034545 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02655 0.00027 0.00000 0.00032 0.00032 2.02687 R2 2.00920 -0.00302 0.00000 -0.00236 -0.00234 2.00686 R3 2.61394 -0.00953 0.00000 -0.00181 -0.00180 2.61214 R4 4.08074 -0.01313 0.00000 -0.08136 -0.08134 3.99940 R5 4.09070 0.01336 0.00000 0.07362 0.07368 4.16438 R6 3.99138 0.02222 0.00000 0.10779 0.10772 4.09910 R7 2.60896 -0.00463 0.00000 -0.00260 -0.00261 2.60635 R8 2.03274 0.00006 0.00000 -0.00029 -0.00029 2.03245 R9 4.69379 0.00981 0.00000 0.04596 0.04594 4.73973 R10 2.02582 0.00005 0.00000 0.00016 0.00016 2.02598 R11 2.00626 -0.00134 0.00000 -0.00353 -0.00354 2.00272 R12 4.02485 -0.01538 0.00000 -0.05959 -0.05961 3.96524 R13 4.01938 0.02133 0.00000 0.10469 0.10466 4.12404 R14 4.42792 0.01439 0.00000 0.06952 0.06954 4.49746 R15 3.82619 0.02392 0.00000 0.11391 0.11396 3.94014 R16 2.02570 0.00007 0.00000 0.00027 0.00027 2.02597 R17 2.01267 -0.00204 0.00000 -0.00212 -0.00214 2.01052 R18 2.61453 -0.00897 0.00000 -0.00147 -0.00146 2.61307 R19 2.60583 -0.00784 0.00000 -0.00294 -0.00294 2.60289 R20 2.03331 0.00010 0.00000 -0.00021 -0.00021 2.03310 R21 2.02651 0.00010 0.00000 0.00029 0.00029 2.02680 R22 2.01061 -0.00286 0.00000 -0.00265 -0.00264 2.00797 A1 2.03891 -0.00005 0.00000 -0.00379 -0.00460 2.03430 A2 2.11630 -0.00024 0.00000 -0.00051 -0.00130 2.11500 A3 2.12203 -0.00042 0.00000 -0.00326 -0.00407 2.11797 A4 2.14394 -0.00401 0.00000 -0.01258 -0.01280 2.13115 A5 2.06756 0.00187 0.00000 0.00559 0.00538 2.07294 A6 2.07015 0.00192 0.00000 0.00501 0.00479 2.07494 A7 2.12469 0.00118 0.00000 0.00090 0.00030 2.12499 A8 2.10260 -0.00303 0.00000 -0.00453 -0.00513 2.09747 A9 2.05231 0.00146 0.00000 -0.00147 -0.00207 2.05024 A10 2.04904 0.00119 0.00000 -0.00142 -0.00223 2.04681 A11 2.12136 0.00085 0.00000 -0.00010 -0.00089 2.12047 A12 2.10606 -0.00295 0.00000 -0.00645 -0.00721 2.09885 A13 2.14717 -0.00570 0.00000 -0.01229 -0.01251 2.13466 A14 2.06629 0.00279 0.00000 0.00483 0.00459 2.07087 A15 2.06802 0.00263 0.00000 0.00529 0.00504 2.07306 A16 2.11644 0.00001 0.00000 -0.00027 -0.00095 2.11549 A17 2.12057 -0.00054 0.00000 -0.00255 -0.00323 2.11734 A18 2.04115 -0.00020 0.00000 -0.00363 -0.00432 2.03683 D1 -3.13305 0.00191 0.00000 0.00219 0.00226 -3.13079 D2 -0.05168 -0.00235 0.00000 -0.03658 -0.03652 -0.08820 D3 0.12926 0.00911 0.00000 0.07889 0.07889 0.20815 D4 -3.07256 0.00485 0.00000 0.04012 0.04011 -3.03245 D5 -3.13008 0.00126 0.00000 0.00471 0.00467 -3.12541 D6 -0.08156 -0.00368 0.00000 -0.06140 -0.06131 -0.14287 D7 0.07182 0.00552 0.00000 0.04352 0.04347 0.11530 D8 3.12035 0.00058 0.00000 -0.02259 -0.02251 3.09784 D9 3.12962 -0.00105 0.00000 -0.00461 -0.00455 3.12507 D10 -0.07584 -0.00619 0.00000 -0.04495 -0.04488 -0.12071 D11 0.11569 0.00739 0.00000 0.07068 0.07057 0.18626 D12 -3.08977 0.00224 0.00000 0.03033 0.03024 -3.05953 D13 3.13732 -0.00146 0.00000 -0.00289 -0.00293 3.13438 D14 -0.11518 -0.00949 0.00000 -0.07390 -0.07387 -0.18905 D15 0.05965 0.00368 0.00000 0.03751 0.03746 0.09711 D16 3.09033 -0.00435 0.00000 -0.03350 -0.03348 3.05686 Item Value Threshold Converged? Maximum Force 0.023919 0.000450 NO RMS Force 0.007523 0.000300 NO Maximum Displacement 0.123126 0.001800 NO RMS Displacement 0.044553 0.001200 NO Predicted change in Energy=-1.476529D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457304 1.127477 -0.045841 2 1 0 -1.982490 1.079555 0.888130 3 1 0 -0.428233 1.385637 0.000805 4 6 0 -2.133918 1.083831 -1.250415 5 6 0 -1.477092 1.131433 -2.462256 6 1 0 -3.196499 0.917707 -1.241564 7 1 0 -2.008506 1.111907 -3.393181 8 1 0 -0.437301 1.333407 -2.497048 9 6 0 -0.537262 -0.775974 -0.143318 10 1 0 -0.003608 -0.737173 0.785715 11 1 0 -1.558223 -1.073055 -0.107060 12 6 0 0.117952 -0.680742 -1.357278 13 6 0 -0.548576 -0.747679 -2.560799 14 1 0 1.169414 -0.452873 -1.359506 15 1 0 -0.023354 -0.665189 -3.492290 16 1 0 -1.567746 -1.043886 -2.611932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072576 0.000000 3 H 1.061984 1.815695 0.000000 4 C 1.382284 2.143904 2.136820 0.000000 5 C 2.416499 3.388688 2.689124 1.379219 0.000000 6 H 2.120979 2.456747 3.070136 1.075524 2.119465 7 H 3.392455 4.281512 3.753842 2.146616 1.072103 8 H 2.662936 3.729809 2.498415 2.120116 1.059796 9 C 2.116390 2.568182 2.169152 2.689582 3.146261 10 H 2.506320 2.688302 2.302762 3.464117 4.026433 11 H 2.203695 2.409178 2.708077 2.508155 3.226964 12 C 2.733304 3.542931 2.532316 2.862875 2.655018 13 C 3.266039 4.158125 3.335765 2.754060 2.098313 14 H 3.335097 4.163497 2.789810 3.644910 3.275680 15 H 4.140999 5.105920 4.070813 3.541123 2.530252 16 H 3.363307 4.114784 3.745326 2.588718 2.182347 6 7 8 9 10 6 H 0.000000 7 H 2.465461 0.000000 8 H 3.059774 1.822307 0.000000 9 C 3.338599 4.036120 3.162202 0.000000 10 H 4.128322 4.990179 3.905371 1.072098 0.000000 11 H 2.816767 3.971826 3.572053 1.063924 1.823922 12 C 3.681577 3.446783 2.379952 1.382777 2.147180 13 C 3.394906 2.506455 2.085033 2.417673 3.390613 14 H 4.577510 4.084550 2.658257 2.120436 2.461459 15 H 4.200020 2.666218 2.270736 3.389983 4.278656 16 H 2.894579 2.334965 2.634887 2.688444 3.752946 11 12 13 14 15 11 H 0.000000 12 C 2.127561 0.000000 13 C 2.673217 1.377390 0.000000 14 H 3.064841 1.075873 2.116957 0.000000 15 H 3.739245 2.139739 1.072538 2.452864 0.000000 16 H 2.505059 2.132513 1.062574 3.067559 1.817578 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393510 0.802428 -0.283502 2 1 0 -2.029172 1.552867 0.144510 3 1 0 -0.952468 1.032537 -1.221768 4 6 0 -1.338999 -0.474520 0.242942 5 6 0 -0.519348 -1.450417 -0.284356 6 1 0 -1.885051 -0.686291 1.145014 7 1 0 -0.492342 -2.443240 0.119347 8 1 0 -0.002729 -1.278150 -1.193530 9 6 0 0.532382 1.456371 0.301651 10 1 0 0.494090 2.442777 -0.116596 11 1 0 0.092853 1.315904 1.260305 12 6 0 1.318776 0.465211 -0.256253 13 6 0 1.395301 -0.801938 0.278236 14 1 0 1.812679 0.663658 -1.191230 15 1 0 2.006095 -1.559419 -0.172866 16 1 0 0.988432 -1.023454 1.234505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6565034 3.9456212 2.4291090 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0159474921 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.583437365 A.U. after 12 cycles Convg = 0.9779D-08 -V/T = 2.0009 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008156750 -0.014965729 -0.007321171 2 1 -0.000351555 0.001028340 0.000266322 3 1 -0.002284775 0.025876417 0.001761720 4 6 -0.002274469 0.026907942 -0.000609626 5 6 0.006588518 -0.009533077 0.002000604 6 1 0.000263921 -0.001660466 0.000181470 7 1 -0.000384890 0.003787212 -0.000071723 8 1 -0.002392279 0.033623320 -0.003955651 9 6 -0.008655921 0.012174107 -0.005177414 10 1 0.000641551 -0.003993519 0.000040965 11 1 0.003790578 -0.024013692 0.002543232 12 6 0.005162439 -0.033141411 0.006019822 13 6 -0.010823065 0.009090798 0.006537902 14 1 -0.000320114 0.001507614 -0.000163018 15 1 0.000278572 -0.001740949 -0.000262310 16 1 0.002604740 -0.024946906 -0.001791123 ------------------------------------------------------------------- Cartesian Forces: Max 0.033623320 RMS 0.011148504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019501999 RMS 0.006216599 Search for a saddle point. Step number 4 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.11147 0.01195 0.01387 0.01986 0.02231 Eigenvalues --- 0.02414 0.02457 0.02733 0.02937 0.03447 Eigenvalues --- 0.04463 0.04521 0.05164 0.08351 0.09043 Eigenvalues --- 0.11968 0.12201 0.12307 0.12375 0.12540 Eigenvalues --- 0.13070 0.14014 0.15907 0.16379 0.16388 Eigenvalues --- 0.20823 0.22517 0.29311 0.34619 0.39215 Eigenvalues --- 0.39252 0.39623 0.40194 0.40274 0.40351 Eigenvalues --- 0.40397 0.40434 0.40935 0.42415 0.47951 Eigenvalues --- 0.57876 0.583151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00403 -0.01158 0.16270 -0.56123 0.13871 R6 R7 R8 R9 R10 1 0.07524 -0.16953 -0.00146 -0.12440 0.00277 R11 R12 R13 R14 R15 1 0.02256 0.58989 -0.06004 0.13676 -0.15468 R16 R17 R18 R19 R20 1 -0.00260 -0.01225 0.16871 -0.16831 0.00116 R21 R22 A1 A2 A3 1 0.00419 0.01422 -0.01123 -0.00551 -0.00649 A4 A5 A6 A7 A8 1 -0.05184 0.00107 0.04763 0.04025 -0.04122 A9 A10 A11 A12 A13 1 0.02452 -0.02091 -0.03580 0.02801 0.04351 A14 A15 A16 A17 A18 1 -0.04328 0.00192 0.01022 0.00722 0.00775 D1 D2 D3 D4 D5 1 -0.01913 -0.05364 0.12464 0.09013 -0.10202 D6 D7 D8 D9 D10 1 0.07741 -0.06492 0.11451 -0.09466 -0.07049 D11 D12 D13 D14 D15 1 0.07633 0.10051 -0.04860 0.11991 -0.07022 D16 1 0.09829 RFO step: Lambda0=2.217460899D-05 Lambda=-3.54397836D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.368 Iteration 1 RMS(Cart)= 0.03559695 RMS(Int)= 0.00110782 Iteration 2 RMS(Cart)= 0.00101396 RMS(Int)= 0.00042654 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00042654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02687 0.00036 0.00000 0.00060 0.00060 2.02747 R2 2.00686 -0.00115 0.00000 0.00156 0.00158 2.00844 R3 2.61214 -0.00586 0.00000 -0.00009 -0.00008 2.61205 R4 3.99940 -0.00994 0.00000 -0.06261 -0.06258 3.93682 R5 4.16438 0.01071 0.00000 0.06331 0.06336 4.22774 R6 4.09910 0.01806 0.00000 0.09654 0.09647 4.19557 R7 2.60635 -0.00269 0.00000 -0.00008 -0.00009 2.60625 R8 2.03245 0.00000 0.00000 -0.00045 -0.00045 2.03200 R9 4.73973 0.00874 0.00000 0.05941 0.05938 4.79910 R10 2.02598 0.00018 0.00000 0.00048 0.00048 2.02646 R11 2.00272 0.00014 0.00000 0.00074 0.00074 2.00346 R12 3.96524 -0.01087 0.00000 -0.04835 -0.04839 3.91685 R13 4.12404 0.01737 0.00000 0.09654 0.09655 4.22059 R14 4.49746 0.01270 0.00000 0.08262 0.08265 4.58011 R15 3.94014 0.01950 0.00000 0.10615 0.10617 4.04631 R16 2.02597 0.00021 0.00000 0.00067 0.00067 2.02664 R17 2.01052 -0.00060 0.00000 0.00106 0.00105 2.01157 R18 2.61307 -0.00541 0.00000 0.00029 0.00031 2.61338 R19 2.60289 -0.00483 0.00000 0.00006 0.00005 2.60294 R20 2.03310 0.00001 0.00000 -0.00047 -0.00047 2.03263 R21 2.02680 0.00023 0.00000 0.00056 0.00056 2.02736 R22 2.00797 -0.00103 0.00000 0.00105 0.00104 2.00902 A1 2.03430 -0.00019 0.00000 -0.00409 -0.00508 2.02922 A2 2.11500 -0.00041 0.00000 -0.00212 -0.00307 2.11193 A3 2.11797 -0.00072 0.00000 -0.00732 -0.00828 2.10968 A4 2.13115 -0.00346 0.00000 -0.01205 -0.01236 2.11878 A5 2.07294 0.00153 0.00000 0.00484 0.00455 2.07749 A6 2.07494 0.00154 0.00000 0.00342 0.00313 2.07808 A7 2.12499 0.00075 0.00000 -0.00128 -0.00207 2.12292 A8 2.09747 -0.00257 0.00000 -0.00564 -0.00645 2.09102 A9 2.05024 0.00097 0.00000 -0.00315 -0.00396 2.04627 A10 2.04681 0.00065 0.00000 -0.00298 -0.00391 2.04290 A11 2.12047 0.00039 0.00000 -0.00243 -0.00333 2.11714 A12 2.09885 -0.00257 0.00000 -0.00812 -0.00899 2.08986 A13 2.13466 -0.00458 0.00000 -0.01207 -0.01235 2.12230 A14 2.07087 0.00214 0.00000 0.00385 0.00353 2.07441 A15 2.07306 0.00198 0.00000 0.00418 0.00386 2.07692 A16 2.11549 -0.00019 0.00000 -0.00161 -0.00247 2.11302 A17 2.11734 -0.00075 0.00000 -0.00608 -0.00694 2.11040 A18 2.03683 -0.00034 0.00000 -0.00419 -0.00508 2.03175 D1 -3.13079 0.00136 0.00000 0.00306 0.00317 -3.12762 D2 -0.08820 -0.00316 0.00000 -0.04171 -0.04160 -0.12980 D3 0.20815 0.00948 0.00000 0.08649 0.08644 0.29459 D4 -3.03245 0.00496 0.00000 0.04173 0.04167 -2.99078 D5 -3.12541 0.00108 0.00000 0.00283 0.00277 -3.12264 D6 -0.14287 -0.00521 0.00000 -0.07329 -0.07316 -0.21603 D7 0.11530 0.00560 0.00000 0.04757 0.04748 0.16278 D8 3.09784 -0.00068 0.00000 -0.02855 -0.02845 3.06939 D9 3.12507 -0.00096 0.00000 -0.00292 -0.00283 3.12224 D10 -0.12071 -0.00612 0.00000 -0.04838 -0.04825 -0.16896 D11 0.18626 0.00793 0.00000 0.07692 0.07678 0.26304 D12 -3.05953 0.00277 0.00000 0.03146 0.03136 -3.02817 D13 3.13438 -0.00107 0.00000 -0.00404 -0.00412 3.13026 D14 -0.18905 -0.00966 0.00000 -0.08355 -0.08344 -0.27249 D15 0.09711 0.00408 0.00000 0.04149 0.04138 0.13849 D16 3.05686 -0.00450 0.00000 -0.03802 -0.03793 3.01893 Item Value Threshold Converged? Maximum Force 0.019502 0.000450 NO RMS Force 0.006217 0.000300 NO Maximum Displacement 0.111476 0.001800 NO RMS Displacement 0.035506 0.001200 NO Predicted change in Energy=-1.222740D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437629 1.117331 -0.052885 2 1 0 -1.961318 1.066342 0.882126 3 1 0 -0.427399 1.444580 -0.008919 4 6 0 -2.120450 1.082875 -1.254199 5 6 0 -1.454393 1.131457 -2.460896 6 1 0 -3.176954 0.882854 -1.248368 7 1 0 -1.981205 1.122252 -3.394883 8 1 0 -0.427120 1.392397 -2.485684 9 6 0 -0.555590 -0.767831 -0.143457 10 1 0 -0.020602 -0.739782 0.785605 11 1 0 -1.561159 -1.115677 -0.112704 12 6 0 0.104813 -0.684718 -1.355680 13 6 0 -0.573980 -0.742721 -2.552822 14 1 0 1.150646 -0.433381 -1.360881 15 1 0 -0.054134 -0.667036 -3.488239 16 1 0 -1.576270 -1.094560 -2.595950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072892 0.000000 3 H 1.062821 1.813818 0.000000 4 C 1.382240 2.142308 2.132598 0.000000 5 C 2.408110 3.381865 2.676742 1.379169 0.000000 6 H 2.123538 2.459765 3.067869 1.075288 2.121142 7 H 3.385919 4.277421 3.739380 2.145569 1.072356 8 H 2.648641 3.715134 2.477314 2.116536 1.060186 9 C 2.083274 2.528257 2.220202 2.666017 3.128205 10 H 2.481914 2.652881 2.359701 3.448513 4.012114 11 H 2.237223 2.431259 2.801982 2.539576 3.251925 12 C 2.706249 3.513245 2.575058 2.843674 2.636498 13 C 3.233476 4.122655 3.358156 2.722276 2.072708 14 H 3.288575 4.118807 2.800850 3.607004 3.231869 15 H 4.110922 5.073662 4.087042 3.510382 2.500147 16 H 3.373256 4.112757 3.802613 2.614889 2.233438 6 7 8 9 10 6 H 0.000000 7 H 2.468735 0.000000 8 H 3.058133 1.820660 0.000000 9 C 3.288942 4.022010 3.188906 0.000000 10 H 4.090544 4.978716 3.925911 1.072453 0.000000 11 H 2.809742 3.994679 3.634215 1.064477 1.822518 12 C 3.638516 3.431467 2.423690 1.382941 2.145662 13 C 3.334601 2.483439 2.141215 2.409566 3.383982 14 H 4.524738 4.045448 2.662328 2.122551 2.464368 15 H 4.143813 2.631325 2.320668 3.383665 4.274595 16 H 2.878946 2.390925 2.741835 2.676427 3.739102 11 12 13 14 15 11 H 0.000000 12 C 2.122776 0.000000 13 C 2.658533 1.377416 0.000000 14 H 3.062248 1.075622 2.119139 0.000000 15 H 3.723794 2.138548 1.072834 2.455961 0.000000 16 H 2.483381 2.128916 1.063126 3.065718 1.815449 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398421 0.761524 -0.277379 2 1 0 -2.046839 1.498560 0.155553 3 1 0 -1.035730 0.969861 -1.254436 4 6 0 -1.310982 -0.510927 0.255359 5 6 0 -0.468081 -1.459603 -0.284678 6 1 0 -1.809547 -0.723188 1.184133 7 1 0 -0.409874 -2.453025 0.114913 8 1 0 -0.021938 -1.290401 -1.231420 9 6 0 0.477486 1.465848 0.292649 10 1 0 0.413046 2.451322 -0.125493 11 1 0 0.102423 1.333467 1.280027 12 6 0 1.295177 0.500419 -0.265789 13 6 0 1.399752 -0.760193 0.279368 14 1 0 1.751421 0.695314 -1.220158 15 1 0 2.028860 -1.505899 -0.166860 16 1 0 1.058589 -0.958420 1.266561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6568325 4.0115242 2.4665600 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6900914716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.595405194 A.U. after 13 cycles Convg = 0.1283D-08 -V/T = 2.0009 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007325175 -0.014300496 -0.005257762 2 1 -0.000368838 0.001263465 0.000328556 3 1 -0.001776189 0.021066369 0.001793571 4 6 -0.003399376 0.024656177 -0.001228111 5 6 0.005108468 -0.009964875 0.001039449 6 1 0.000261181 -0.001376111 0.000202302 7 1 -0.000357706 0.003414547 -0.000154428 8 1 -0.001577456 0.028631056 -0.003827834 9 6 -0.007387349 0.011714890 -0.003400224 10 1 0.000481373 -0.003517797 0.000150221 11 1 0.003094543 -0.020408301 0.002868405 12 6 0.005537493 -0.029344778 0.005060690 13 6 -0.008795685 0.009094362 0.004679932 14 1 -0.000303884 0.001259610 -0.000182459 15 1 0.000340711 -0.001801001 -0.000328372 16 1 0.001817539 -0.020387116 -0.001743938 ------------------------------------------------------------------- Cartesian Forces: Max 0.029344778 RMS 0.009696215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015011195 RMS 0.004989491 Search for a saddle point. Step number 5 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.11131 0.01386 0.01524 0.02057 0.02229 Eigenvalues --- 0.02414 0.02459 0.02732 0.02932 0.03537 Eigenvalues --- 0.04472 0.04547 0.05148 0.08309 0.09224 Eigenvalues --- 0.11897 0.12185 0.12303 0.12376 0.12510 Eigenvalues --- 0.12945 0.14037 0.15865 0.16312 0.16348 Eigenvalues --- 0.20818 0.22519 0.29302 0.34609 0.39045 Eigenvalues --- 0.39220 0.39269 0.40020 0.40270 0.40344 Eigenvalues --- 0.40389 0.40434 0.40836 0.42526 0.47955 Eigenvalues --- 0.57903 0.583421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00407 -0.01182 0.16254 -0.56394 0.14049 R6 R7 R8 R9 R10 1 0.07805 -0.16944 -0.00149 -0.12327 0.00273 R11 R12 R13 R14 R15 1 0.02227 0.58809 -0.05762 0.13793 -0.15142 R16 R17 R18 R19 R20 1 -0.00262 -0.01226 0.16843 -0.16830 0.00115 R21 R22 A1 A2 A3 1 0.00413 0.01414 -0.01488 -0.00890 -0.00990 A4 A5 A6 A7 A8 1 -0.05250 0.00056 0.04711 0.04378 -0.03743 A9 A10 A11 A12 A13 1 0.02800 -0.02481 -0.03958 0.02379 0.04327 A14 A15 A16 A17 A18 1 -0.04276 0.00251 0.01387 0.01053 0.01136 D1 D2 D3 D4 D5 1 -0.01908 -0.05414 0.12623 0.09117 -0.10191 D6 D7 D8 D9 D10 1 0.07463 -0.06309 0.11345 -0.09453 -0.07111 D11 D12 D13 D14 D15 1 0.07768 0.10110 -0.04860 0.11660 -0.06829 D16 1 0.09692 RFO step: Lambda0=1.098322247D-06 Lambda=-2.62685187D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.02990011 RMS(Int)= 0.00098879 Iteration 2 RMS(Cart)= 0.00090342 RMS(Int)= 0.00046158 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00046158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02747 0.00041 0.00000 0.00099 0.00099 2.02846 R2 2.00844 -0.00023 0.00000 0.00351 0.00354 2.01198 R3 2.61205 -0.00319 0.00000 0.00132 0.00133 2.61339 R4 3.93682 -0.00753 0.00000 -0.04938 -0.04933 3.88748 R5 4.22774 0.00825 0.00000 0.05721 0.05725 4.28499 R6 4.19557 0.01400 0.00000 0.08652 0.08645 4.28203 R7 2.60625 -0.00120 0.00000 0.00242 0.00239 2.60864 R8 2.03200 0.00000 0.00000 -0.00037 -0.00037 2.03163 R9 4.79910 0.00783 0.00000 0.07281 0.07276 4.87186 R10 2.02646 0.00028 0.00000 0.00085 0.00085 2.02731 R11 2.00346 0.00083 0.00000 0.00307 0.00307 2.00653 R12 3.91685 -0.00755 0.00000 -0.04316 -0.04320 3.87365 R13 4.22059 0.01345 0.00000 0.08665 0.08669 4.30727 R14 4.58011 0.01131 0.00000 0.09857 0.09861 4.67872 R15 4.04631 0.01501 0.00000 0.09866 0.09865 4.14496 R16 2.02664 0.00028 0.00000 0.00108 0.00108 2.02772 R17 2.01157 0.00003 0.00000 0.00245 0.00243 2.01401 R18 2.61338 -0.00285 0.00000 0.00149 0.00152 2.61490 R19 2.60294 -0.00263 0.00000 0.00288 0.00287 2.60581 R20 2.03263 0.00000 0.00000 -0.00046 -0.00046 2.03218 R21 2.02736 0.00032 0.00000 0.00092 0.00092 2.02828 R22 2.00902 -0.00006 0.00000 0.00320 0.00319 2.01221 A1 2.02922 -0.00042 0.00000 -0.00585 -0.00687 2.02236 A2 2.11193 -0.00058 0.00000 -0.00483 -0.00579 2.10614 A3 2.10968 -0.00078 0.00000 -0.00871 -0.00968 2.10000 A4 2.11878 -0.00256 0.00000 -0.00967 -0.01003 2.10875 A5 2.07749 0.00101 0.00000 0.00273 0.00240 2.07989 A6 2.07808 0.00103 0.00000 0.00099 0.00066 2.07874 A7 2.12292 0.00038 0.00000 -0.00434 -0.00527 2.11765 A8 2.09102 -0.00220 0.00000 -0.00646 -0.00742 2.08360 A9 2.04627 0.00055 0.00000 -0.00542 -0.00639 2.03988 A10 2.04290 0.00011 0.00000 -0.00596 -0.00690 2.03600 A11 2.11714 0.00003 0.00000 -0.00510 -0.00598 2.11116 A12 2.08986 -0.00207 0.00000 -0.00762 -0.00845 2.08141 A13 2.12230 -0.00324 0.00000 -0.00987 -0.01018 2.11212 A14 2.07441 0.00139 0.00000 0.00187 0.00152 2.07592 A15 2.07692 0.00124 0.00000 0.00184 0.00149 2.07841 A16 2.11302 -0.00043 0.00000 -0.00438 -0.00535 2.10766 A17 2.11040 -0.00078 0.00000 -0.00788 -0.00884 2.10156 A18 2.03175 -0.00051 0.00000 -0.00588 -0.00691 2.02484 D1 -3.12762 0.00102 0.00000 0.00446 0.00462 -3.12300 D2 -0.12980 -0.00317 0.00000 -0.04353 -0.04339 -0.17319 D3 0.29459 0.00862 0.00000 0.08768 0.08758 0.38217 D4 -2.99078 0.00443 0.00000 0.03968 0.03958 -2.95121 D5 -3.12264 0.00091 0.00000 0.00110 0.00099 -3.12165 D6 -0.21603 -0.00542 0.00000 -0.08129 -0.08112 -0.29715 D7 0.16278 0.00510 0.00000 0.04897 0.04882 0.21160 D8 3.06939 -0.00123 0.00000 -0.03342 -0.03328 3.03610 D9 3.12224 -0.00079 0.00000 0.00023 0.00034 3.12259 D10 -0.16896 -0.00537 0.00000 -0.04750 -0.04734 -0.21631 D11 0.26304 0.00720 0.00000 0.07869 0.07855 0.34159 D12 -3.02817 0.00261 0.00000 0.03097 0.03086 -2.99731 D13 3.13026 -0.00075 0.00000 -0.00394 -0.00407 3.12619 D14 -0.27249 -0.00869 0.00000 -0.08780 -0.08761 -0.36010 D15 0.13849 0.00383 0.00000 0.04385 0.04369 0.18218 D16 3.01893 -0.00411 0.00000 -0.04001 -0.03986 2.97907 Item Value Threshold Converged? Maximum Force 0.015011 0.000450 NO RMS Force 0.004989 0.000300 NO Maximum Displacement 0.106385 0.001800 NO RMS Displacement 0.029855 0.001200 NO Predicted change in Energy=-9.654112D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422322 1.108194 -0.058604 2 1 0 -1.948480 1.057801 0.875655 3 1 0 -0.431969 1.496469 -0.013715 4 6 0 -2.110649 1.088055 -1.257911 5 6 0 -1.435949 1.130694 -2.461473 6 1 0 -3.161385 0.860536 -1.255250 7 1 0 -1.962308 1.133755 -3.396275 8 1 0 -0.423043 1.448694 -2.479893 9 6 0 -0.568820 -0.761703 -0.142021 10 1 0 -0.028949 -0.746000 0.785164 11 1 0 -1.559083 -1.154564 -0.112079 12 6 0 0.095672 -0.694446 -1.353910 13 6 0 -0.595346 -0.736935 -2.546448 14 1 0 1.136752 -0.425139 -1.362322 15 1 0 -0.076985 -0.670308 -3.483935 16 1 0 -1.579883 -1.140721 -2.584817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073416 0.000000 3 H 1.064693 1.811964 0.000000 4 C 1.382945 2.139934 2.129035 0.000000 5 C 2.403014 3.377044 2.670822 1.380435 0.000000 6 H 2.125474 2.459840 3.065214 1.075090 2.122519 7 H 3.381166 4.272628 3.730310 2.143991 1.072808 8 H 2.641427 3.706677 2.466656 2.114548 1.061811 9 C 2.057168 2.499945 2.265950 2.654064 3.116559 10 H 2.468090 2.635619 2.414394 3.445488 4.005282 11 H 2.267517 2.453937 2.882366 2.578080 3.279819 12 C 2.689169 3.495695 2.621952 2.838023 2.627488 13 C 3.205894 4.094245 3.380757 2.699456 2.049847 14 H 3.255711 4.089781 2.823509 3.584170 3.201178 15 H 4.087285 5.049246 4.106503 3.490389 2.477059 16 H 3.385882 4.116337 3.857855 2.647610 2.279310 6 7 8 9 10 6 H 0.000000 7 H 2.469093 0.000000 8 H 3.056828 1.818867 0.000000 9 C 3.254587 4.015562 3.220675 0.000000 10 H 4.068956 4.975518 3.953806 1.073023 0.000000 11 H 2.816884 4.023050 3.697847 1.065766 1.820241 12 C 3.610557 3.427660 2.475873 1.383744 2.143321 13 C 3.286892 2.467848 2.193420 2.404701 3.379427 14 H 4.487584 4.021354 2.682009 2.124002 2.464448 15 H 4.101712 2.610895 2.370237 3.379149 4.270040 16 H 2.876443 2.444985 2.838019 2.670797 3.730680 11 12 13 14 15 11 H 0.000000 12 C 2.119449 0.000000 13 C 2.651292 1.378934 0.000000 14 H 3.059852 1.075381 2.121211 0.000000 15 H 3.714906 2.137148 1.073322 2.456524 0.000000 16 H 2.472864 2.126447 1.064813 3.063766 1.813396 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385534 0.758979 -0.270457 2 1 0 -2.031109 1.496366 0.167396 3 1 0 -1.090706 0.938800 -1.277588 4 6 0 -1.303368 -0.513682 0.264445 5 6 0 -0.457895 -1.457732 -0.282864 6 1 0 -1.765678 -0.713729 1.214218 7 1 0 -0.401027 -2.452729 0.114204 8 1 0 -0.075286 -1.309105 -1.262130 9 6 0 0.465965 1.464493 0.282845 10 1 0 0.406915 2.450339 -0.136677 11 1 0 0.144781 1.354787 1.293124 12 6 0 1.291402 0.502765 -0.272567 13 6 0 1.385001 -0.757655 0.278829 14 1 0 1.720918 0.682481 -1.241929 15 1 0 2.015839 -1.504896 -0.163546 16 1 0 1.101930 -0.925328 1.291540 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6529631 4.0532628 2.4897771 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 233.0208936252 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.604891893 A.U. after 12 cycles Convg = 0.5852D-08 -V/T = 2.0009 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005859890 -0.011729437 -0.003716522 2 1 -0.000281903 0.001172331 0.000357541 3 1 -0.001410243 0.015857328 0.001749150 4 6 -0.003527778 0.020630154 -0.001374017 5 6 0.003813587 -0.009104161 0.000515525 6 1 0.000188444 -0.001081268 0.000227804 7 1 -0.000249780 0.002777412 -0.000224476 8 1 -0.001183715 0.023036914 -0.003676441 9 6 -0.005591112 0.009714903 -0.002400707 10 1 0.000239345 -0.002711319 0.000221776 11 1 0.002468494 -0.016345718 0.002986409 12 6 0.004970149 -0.024129433 0.004281694 13 6 -0.006683778 0.007962373 0.003247736 14 1 -0.000211410 0.000982781 -0.000178551 15 1 0.000315379 -0.001647528 -0.000359148 16 1 0.001284433 -0.015385331 -0.001657774 ------------------------------------------------------------------- Cartesian Forces: Max 0.024129433 RMS 0.007834458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010887124 RMS 0.003797759 Search for a saddle point. Step number 6 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.11114 0.01386 0.01641 0.02166 0.02252 Eigenvalues --- 0.02415 0.02468 0.02723 0.02924 0.03596 Eigenvalues --- 0.04461 0.04591 0.05121 0.08244 0.09306 Eigenvalues --- 0.11790 0.12156 0.12286 0.12370 0.12481 Eigenvalues --- 0.12790 0.14007 0.15802 0.16219 0.16299 Eigenvalues --- 0.20813 0.22514 0.29294 0.34601 0.38530 Eigenvalues --- 0.39200 0.39232 0.39811 0.40268 0.40339 Eigenvalues --- 0.40385 0.40435 0.40772 0.42595 0.47956 Eigenvalues --- 0.57944 0.583871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00408 -0.01190 0.16254 -0.56511 0.14170 R6 R7 R8 R9 R10 1 0.07892 -0.16954 -0.00151 -0.12274 0.00269 R11 R12 R13 R14 R15 1 0.02215 0.58692 -0.05628 0.13923 -0.14943 R16 R17 R18 R19 R20 1 -0.00262 -0.01233 0.16842 -0.16836 0.00113 R21 R22 A1 A2 A3 1 0.00409 0.01413 -0.01864 -0.01245 -0.01335 A4 A5 A6 A7 A8 1 -0.05330 0.00004 0.04652 0.04765 -0.03363 A9 A10 A11 A12 A13 1 0.03206 -0.02884 -0.04349 0.01997 0.04342 A14 A15 A16 A17 A18 1 -0.04239 0.00293 0.01763 0.01399 0.01532 D1 D2 D3 D4 D5 1 -0.01884 -0.05410 0.12738 0.09212 -0.10169 D6 D7 D8 D9 D10 1 0.07264 -0.06143 0.11289 -0.09430 -0.07109 D11 D12 D13 D14 D15 1 0.07798 0.10119 -0.04836 0.11400 -0.06658 D16 1 0.09578 RFO step: Lambda0=1.767534661D-07 Lambda=-1.79561252D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.02572446 RMS(Int)= 0.00085891 Iteration 2 RMS(Cart)= 0.00077597 RMS(Int)= 0.00045481 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00045481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02846 0.00039 0.00000 0.00130 0.00130 2.02976 R2 2.01198 0.00025 0.00000 0.00477 0.00479 2.01677 R3 2.61339 -0.00142 0.00000 0.00251 0.00252 2.61591 R4 3.88748 -0.00523 0.00000 -0.03730 -0.03725 3.85023 R5 4.28499 0.00612 0.00000 0.05634 0.05634 4.34133 R6 4.28203 0.01017 0.00000 0.07743 0.07740 4.35943 R7 2.60864 -0.00008 0.00000 0.00426 0.00423 2.61288 R8 2.03163 0.00005 0.00000 -0.00014 -0.00014 2.03148 R9 4.87186 0.00659 0.00000 0.08498 0.08493 4.95679 R10 2.02731 0.00033 0.00000 0.00125 0.00125 2.02856 R11 2.00653 0.00113 0.00000 0.00482 0.00483 2.01136 R12 3.87365 -0.00490 0.00000 -0.03648 -0.03653 3.83712 R13 4.30727 0.00968 0.00000 0.07388 0.07396 4.38123 R14 4.67872 0.00961 0.00000 0.11756 0.11761 4.79633 R15 4.14496 0.01089 0.00000 0.09224 0.09219 4.23715 R16 2.02772 0.00027 0.00000 0.00137 0.00137 2.02909 R17 2.01401 0.00034 0.00000 0.00340 0.00341 2.01741 R18 2.61490 -0.00125 0.00000 0.00234 0.00236 2.61726 R19 2.60581 -0.00104 0.00000 0.00492 0.00491 2.61072 R20 2.03218 0.00004 0.00000 -0.00025 -0.00025 2.03193 R21 2.02828 0.00036 0.00000 0.00127 0.00127 2.02956 R22 2.01221 0.00046 0.00000 0.00484 0.00480 2.01701 A1 2.02236 -0.00062 0.00000 -0.00818 -0.00911 2.01324 A2 2.10614 -0.00062 0.00000 -0.00691 -0.00775 2.09838 A3 2.10000 -0.00067 0.00000 -0.00876 -0.00962 2.09038 A4 2.10875 -0.00163 0.00000 -0.00684 -0.00724 2.10151 A5 2.07989 0.00046 0.00000 -0.00001 -0.00037 2.07952 A6 2.07874 0.00056 0.00000 -0.00145 -0.00181 2.07693 A7 2.11765 0.00006 0.00000 -0.00759 -0.00857 2.10907 A8 2.08360 -0.00168 0.00000 -0.00615 -0.00718 2.07642 A9 2.03988 0.00009 0.00000 -0.00901 -0.01008 2.02980 A10 2.03600 -0.00038 0.00000 -0.00988 -0.01072 2.02528 A11 2.11116 -0.00019 0.00000 -0.00718 -0.00795 2.10321 A12 2.08141 -0.00141 0.00000 -0.00556 -0.00630 2.07511 A13 2.11212 -0.00200 0.00000 -0.00708 -0.00740 2.10472 A14 2.07592 0.00075 0.00000 -0.00044 -0.00080 2.07512 A15 2.07841 0.00059 0.00000 -0.00084 -0.00121 2.07720 A16 2.10766 -0.00058 0.00000 -0.00705 -0.00802 2.09964 A17 2.10156 -0.00068 0.00000 -0.00895 -0.00990 2.09166 A18 2.02484 -0.00065 0.00000 -0.00814 -0.00920 2.01564 D1 -3.12300 0.00083 0.00000 0.00667 0.00684 -3.11617 D2 -0.17319 -0.00273 0.00000 -0.04330 -0.04313 -0.21632 D3 0.38217 0.00705 0.00000 0.08476 0.08461 0.46678 D4 -2.95121 0.00350 0.00000 0.03478 0.03465 -2.91656 D5 -3.12165 0.00064 0.00000 -0.00282 -0.00297 -3.12462 D6 -0.29715 -0.00495 0.00000 -0.08780 -0.08759 -0.38474 D7 0.21160 0.00420 0.00000 0.04697 0.04677 0.25836 D8 3.03610 -0.00139 0.00000 -0.03802 -0.03786 2.99824 D9 3.12259 -0.00042 0.00000 0.00571 0.00584 3.12843 D10 -0.21631 -0.00419 0.00000 -0.04307 -0.04290 -0.25921 D11 0.34159 0.00595 0.00000 0.07972 0.07958 0.42117 D12 -2.99731 0.00219 0.00000 0.03093 0.03084 -2.96647 D13 3.12619 -0.00051 0.00000 -0.00426 -0.00442 3.12178 D14 -0.36010 -0.00711 0.00000 -0.08781 -0.08755 -0.44765 D15 0.18218 0.00325 0.00000 0.04455 0.04434 0.22652 D16 2.97907 -0.00335 0.00000 -0.03900 -0.03879 2.94028 Item Value Threshold Converged? Maximum Force 0.010887 0.000450 NO RMS Force 0.003798 0.000300 NO Maximum Displacement 0.103294 0.001800 NO RMS Displacement 0.025747 0.001200 NO Predicted change in Energy=-7.103323D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409228 1.100928 -0.063153 2 1 0 -1.940081 1.053310 0.869386 3 1 0 -0.438095 1.540786 -0.014172 4 6 0 -2.103098 1.098602 -1.260970 5 6 0 -1.422439 1.129482 -2.464108 6 1 0 -3.148621 0.848534 -1.259946 7 1 0 -1.953743 1.143536 -3.396766 8 1 0 -0.426081 1.503354 -2.483297 9 6 0 -0.579538 -0.758379 -0.139365 10 1 0 -0.033236 -0.753982 0.785012 11 1 0 -1.554749 -1.191401 -0.105355 12 6 0 0.088972 -0.709199 -1.351341 13 6 0 -0.611425 -0.730406 -2.541983 14 1 0 1.126297 -0.426327 -1.361441 15 1 0 -0.089362 -0.673719 -3.478843 16 1 0 -1.578319 -1.180737 -2.581494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074104 0.000000 3 H 1.067226 1.809494 0.000000 4 C 1.384278 2.137063 2.126561 0.000000 5 C 2.401161 3.374305 2.672132 1.382676 0.000000 6 H 2.126383 2.456940 3.062370 1.075013 2.123356 7 H 3.378061 4.267128 3.727860 2.141484 1.073468 8 H 2.643033 3.706105 2.469438 2.114307 1.064367 9 C 2.037454 2.480096 2.306911 2.650964 3.111098 10 H 2.460372 2.628590 2.463446 3.449991 4.004261 11 H 2.297331 2.477363 2.952977 2.623022 3.311755 12 C 2.679663 3.486420 2.669879 2.842795 2.627425 13 C 3.183532 4.072396 3.402673 2.685396 2.030515 14 H 3.232174 4.070453 2.851664 3.572743 3.183154 15 H 4.069196 5.031390 4.126692 3.480692 2.461364 16 H 3.402445 4.126792 3.911258 2.685995 2.318446 6 7 8 9 10 6 H 0.000000 7 H 2.465920 0.000000 8 H 3.055749 1.815943 0.000000 9 C 3.230798 4.014522 3.260829 0.000000 10 H 4.056542 4.977569 3.991459 1.073750 0.000000 11 H 2.834580 4.055184 3.766989 1.067568 1.816340 12 C 3.594008 3.433523 2.538109 1.384995 2.140315 13 C 3.251774 2.458481 2.242204 2.402993 3.376945 14 H 4.462118 4.011691 2.718843 2.124524 2.461531 15 H 4.074288 2.604816 2.417465 3.376322 4.264980 16 H 2.886223 2.491557 2.922609 2.672068 3.728641 11 12 13 14 15 11 H 0.000000 12 C 2.118212 0.000000 13 C 2.653212 1.381533 0.000000 14 H 3.057957 1.075250 2.122692 0.000000 15 H 3.714266 2.135258 1.073996 2.454062 0.000000 16 H 2.476275 2.124967 1.067354 3.061472 1.810882 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.349928 0.801229 -0.264649 2 1 0 -1.971014 1.557585 0.177932 3 1 0 -1.111587 0.950464 -1.294161 4 6 0 -1.317839 -0.475116 0.270270 5 6 0 -0.497046 -1.443317 -0.278071 6 1 0 -1.754931 -0.648860 1.236922 7 1 0 -0.478187 -2.439496 0.121436 8 1 0 -0.171342 -1.332951 -1.285352 9 6 0 0.504870 1.449806 0.274138 10 1 0 0.484623 2.436591 -0.148689 11 1 0 0.228748 1.374883 1.302653 12 6 0 1.308578 0.465368 -0.276451 13 6 0 1.347765 -0.800505 0.275512 14 1 0 1.720569 0.619487 -1.257610 15 1 0 1.958730 -1.565503 -0.166042 16 1 0 1.115984 -0.936981 1.308418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6444941 4.0736398 2.4999782 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 233.0457697433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.611887669 A.U. after 13 cycles Convg = 0.1488D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004011590 -0.008064864 -0.002503053 2 1 -0.000157341 0.000871433 0.000337230 3 1 -0.001023229 0.010657843 0.001515986 4 6 -0.002864147 0.015156589 -0.001166151 5 6 0.002799758 -0.007050421 0.000191520 6 1 0.000076175 -0.000759738 0.000244164 7 1 -0.000102034 0.001921923 -0.000279397 8 1 -0.000994076 0.017095135 -0.003336766 9 6 -0.003609833 0.006773753 -0.001722626 10 1 0.000052202 -0.001764553 0.000244102 11 1 0.001803904 -0.011999255 0.002719430 12 6 0.003756127 -0.017772017 0.003576981 13 6 -0.004791425 0.005867071 0.002133028 14 1 -0.000078932 0.000670475 -0.000140214 15 1 0.000197639 -0.001251059 -0.000349166 16 1 0.000923623 -0.010352315 -0.001465067 ------------------------------------------------------------------- Cartesian Forces: Max 0.017772017 RMS 0.005678233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007654710 RMS 0.002667524 Search for a saddle point. Step number 7 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.11093 0.01385 0.01665 0.02182 0.02335 Eigenvalues --- 0.02418 0.02502 0.02720 0.02911 0.03649 Eigenvalues --- 0.04445 0.04616 0.05086 0.08154 0.09309 Eigenvalues --- 0.11653 0.12101 0.12268 0.12358 0.12451 Eigenvalues --- 0.12629 0.13959 0.15720 0.16109 0.16243 Eigenvalues --- 0.20809 0.22519 0.29308 0.34592 0.38044 Eigenvalues --- 0.39131 0.39226 0.39620 0.40267 0.40337 Eigenvalues --- 0.40384 0.40436 0.40736 0.42620 0.47952 Eigenvalues --- 0.57977 0.584181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00405 -0.01189 0.16267 -0.56408 0.14158 R6 R7 R8 R9 R10 1 0.07697 -0.16959 -0.00149 -0.12451 0.00270 R11 R12 R13 R14 R15 1 0.02222 0.58730 -0.05744 0.13863 -0.15018 R16 R17 R18 R19 R20 1 -0.00261 -0.01243 0.16855 -0.16837 0.00116 R21 R22 A1 A2 A3 1 0.00410 0.01416 -0.02219 -0.01560 -0.01608 A4 A5 A6 A7 A8 1 -0.05382 -0.00064 0.04591 0.05200 -0.02957 A9 A10 A11 A12 A13 1 0.03667 -0.03270 -0.04687 0.01709 0.04424 A14 A15 A16 A17 A18 1 -0.04210 0.00315 0.02153 0.01799 0.01955 D1 D2 D3 D4 D5 1 -0.01840 -0.05220 0.12573 0.09194 -0.10120 D6 D7 D8 D9 D10 1 0.07375 -0.06111 0.11384 -0.09392 -0.06925 D11 D12 D13 D14 D15 1 0.07539 0.10006 -0.04779 0.11431 -0.06620 D16 1 0.09590 RFO step: Lambda0=3.252064418D-07 Lambda=-1.06005456D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.02437218 RMS(Int)= 0.00073473 Iteration 2 RMS(Cart)= 0.00064702 RMS(Int)= 0.00038759 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00038759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02976 0.00033 0.00000 0.00152 0.00152 2.03128 R2 2.01677 0.00036 0.00000 0.00522 0.00522 2.02198 R3 2.61591 -0.00044 0.00000 0.00387 0.00388 2.61979 R4 3.85023 -0.00330 0.00000 -0.03008 -0.03004 3.82019 R5 4.34133 0.00419 0.00000 0.05917 0.05913 4.40046 R6 4.35943 0.00675 0.00000 0.06852 0.06853 4.42796 R7 2.61288 0.00067 0.00000 0.00503 0.00501 2.61789 R8 2.03148 0.00010 0.00000 0.00018 0.00018 2.03166 R9 4.95679 0.00520 0.00000 0.09674 0.09670 5.05349 R10 2.02856 0.00032 0.00000 0.00168 0.00168 2.03024 R11 2.01136 0.00101 0.00000 0.00550 0.00553 2.01689 R12 3.83712 -0.00331 0.00000 -0.02817 -0.02822 3.80890 R13 4.38123 0.00636 0.00000 0.05909 0.05919 4.44042 R14 4.79633 0.00765 0.00000 0.13945 0.13950 4.93583 R15 4.23715 0.00744 0.00000 0.09023 0.09015 4.32730 R16 2.02909 0.00023 0.00000 0.00160 0.00160 2.03069 R17 2.01741 0.00045 0.00000 0.00390 0.00392 2.02133 R18 2.61726 -0.00044 0.00000 0.00338 0.00340 2.62066 R19 2.61072 -0.00002 0.00000 0.00581 0.00580 2.61652 R20 2.03193 0.00010 0.00000 0.00009 0.00009 2.03201 R21 2.02956 0.00033 0.00000 0.00161 0.00161 2.03117 R22 2.01701 0.00051 0.00000 0.00549 0.00544 2.02244 A1 2.01324 -0.00069 0.00000 -0.01054 -0.01129 2.00196 A2 2.09838 -0.00052 0.00000 -0.00832 -0.00898 2.08940 A3 2.09038 -0.00040 0.00000 -0.00707 -0.00773 2.08266 A4 2.10151 -0.00077 0.00000 -0.00391 -0.00430 2.09722 A5 2.07952 0.00000 0.00000 -0.00309 -0.00344 2.07609 A6 2.07693 0.00022 0.00000 -0.00334 -0.00369 2.07324 A7 2.10907 -0.00008 0.00000 -0.00995 -0.01080 2.09827 A8 2.07642 -0.00105 0.00000 -0.00421 -0.00512 2.07130 A9 2.02980 -0.00028 0.00000 -0.01320 -0.01416 2.01564 A10 2.02528 -0.00058 0.00000 -0.01346 -0.01417 2.01111 A11 2.10321 -0.00021 0.00000 -0.00881 -0.00944 2.09378 A12 2.07511 -0.00084 0.00000 -0.00279 -0.00341 2.07170 A13 2.10472 -0.00105 0.00000 -0.00388 -0.00418 2.10054 A14 2.07512 0.00029 0.00000 -0.00288 -0.00321 2.07191 A15 2.07720 0.00016 0.00000 -0.00337 -0.00372 2.07348 A16 2.09964 -0.00055 0.00000 -0.00886 -0.00965 2.08999 A17 2.09166 -0.00042 0.00000 -0.00782 -0.00857 2.08309 A18 2.01564 -0.00073 0.00000 -0.01071 -0.01161 2.00404 D1 -3.11617 0.00064 0.00000 0.00783 0.00797 -3.10820 D2 -0.21632 -0.00194 0.00000 -0.04136 -0.04119 -0.25751 D3 0.46678 0.00495 0.00000 0.07716 0.07698 0.54376 D4 -2.91656 0.00237 0.00000 0.02797 0.02783 -2.88874 D5 -3.12462 0.00032 0.00000 -0.01023 -0.01040 -3.13502 D6 -0.38474 -0.00374 0.00000 -0.09050 -0.09031 -0.47505 D7 0.25836 0.00293 0.00000 0.03885 0.03865 0.29701 D8 2.99824 -0.00113 0.00000 -0.04141 -0.04127 2.95697 D9 3.12843 -0.00008 0.00000 0.01180 0.01192 3.14035 D10 -0.25921 -0.00280 0.00000 -0.03544 -0.03528 -0.29449 D11 0.42117 0.00428 0.00000 0.07989 0.07978 0.50095 D12 -2.96647 0.00156 0.00000 0.03264 0.03258 -2.93389 D13 3.12178 -0.00036 0.00000 -0.00547 -0.00562 3.11615 D14 -0.44765 -0.00504 0.00000 -0.08106 -0.08077 -0.52842 D15 0.22652 0.00234 0.00000 0.04175 0.04154 0.26806 D16 2.94028 -0.00233 0.00000 -0.03383 -0.03360 2.90667 Item Value Threshold Converged? Maximum Force 0.007655 0.000450 NO RMS Force 0.002668 0.000300 NO Maximum Displacement 0.104982 0.001800 NO RMS Displacement 0.024450 0.001200 NO Predicted change in Energy=-4.644009D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395547 1.094830 -0.067792 2 1 0 -1.931841 1.049916 0.862693 3 1 0 -0.442016 1.576995 -0.011525 4 6 0 -2.095600 1.112031 -1.264265 5 6 0 -1.413240 1.129825 -2.469752 6 1 0 -3.136192 0.841803 -1.262303 7 1 0 -1.954764 1.149269 -3.397444 8 1 0 -0.436437 1.558908 -2.499068 9 6 0 -0.590341 -0.758252 -0.134357 10 1 0 -0.036768 -0.762230 0.786671 11 1 0 -1.550094 -1.228539 -0.091466 12 6 0 0.082343 -0.726924 -1.346674 13 6 0 -0.622863 -0.723062 -2.538224 14 1 0 1.116846 -0.433708 -1.355999 15 1 0 -0.092340 -0.674947 -3.471779 16 1 0 -1.573889 -1.211536 -2.586552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074910 0.000000 3 H 1.069987 1.806003 0.000000 4 C 1.386333 2.134157 2.126003 0.000000 5 C 2.402280 3.373502 2.680693 1.385326 0.000000 6 H 2.126199 2.451404 3.059990 1.075109 2.123547 7 H 3.376724 4.261357 3.733069 2.138147 1.074355 8 H 2.654499 3.714396 2.487615 2.115953 1.067294 9 C 2.021558 2.462357 2.343174 2.653386 3.113850 10 H 2.454599 2.623158 2.504659 3.458032 4.009843 11 H 2.328623 2.499502 3.017491 2.674193 3.352142 12 C 2.671794 3.477844 2.713967 2.851663 2.635449 13 C 3.163037 4.052543 3.421575 2.675723 2.015583 14 H 3.210611 4.051942 2.877602 3.566166 3.175912 15 H 4.051862 5.014635 4.143293 3.475552 2.450722 16 H 3.419836 4.139998 3.960783 2.723892 2.349770 6 7 8 9 10 6 H 0.000000 7 H 2.459499 0.000000 8 H 3.054915 1.811132 0.000000 9 C 3.211510 4.018460 3.314328 0.000000 10 H 4.046931 4.983910 4.042709 1.074594 0.000000 11 H 2.858826 4.092337 3.847940 1.069643 1.810725 12 C 3.581479 3.446094 2.611929 1.386794 2.136959 13 C 3.223911 2.453129 2.289907 2.404344 3.376384 14 H 4.441176 4.013490 2.773052 2.124200 2.455562 15 H 4.055534 2.608048 2.460626 3.375401 4.259707 16 H 2.900108 2.525076 2.996132 2.680689 3.734066 11 12 13 14 15 11 H 0.000000 12 C 2.119437 0.000000 13 C 2.664937 1.384601 0.000000 14 H 3.056692 1.075295 2.123198 0.000000 15 H 3.722637 2.132906 1.074847 2.448847 0.000000 16 H 2.495258 2.124912 1.070230 3.059302 1.807358 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273086 0.901414 -0.261250 2 1 0 -1.833051 1.702511 0.186090 3 1 0 -1.080426 1.020044 -1.307042 4 6 0 -1.352265 -0.374920 0.274118 5 6 0 -0.604069 -1.405809 -0.270492 6 1 0 -1.772228 -0.502465 1.255557 7 1 0 -0.669264 -2.396589 0.139806 8 1 0 -0.332743 -1.352542 -1.301347 9 6 0 0.610579 1.410480 0.267292 10 1 0 0.673378 2.393561 -0.162080 11 1 0 0.376205 1.382766 1.310573 12 6 0 1.344902 0.368182 -0.278219 13 6 0 1.271160 -0.901337 0.269508 14 1 0 1.746232 0.482301 -1.269263 15 1 0 1.826192 -1.707165 -0.175326 16 1 0 1.082373 -1.010473 1.317288 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6287928 4.0830171 2.5014616 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8660052964 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.616473337 A.U. after 14 cycles Convg = 0.1988D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001818670 -0.004458294 -0.001202713 2 1 -0.000109467 0.000633919 0.000242527 3 1 -0.000519060 0.005861645 0.000984619 4 6 -0.001769939 0.009312037 -0.000778460 5 6 0.001534681 -0.004216238 0.000130263 6 1 -0.000026220 -0.000405929 0.000219546 7 1 0.000009474 0.000963372 -0.000249691 8 1 -0.000581500 0.011047787 -0.002616101 9 6 -0.001591837 0.003866588 -0.001242717 10 1 -0.000009092 -0.000855979 0.000197083 11 1 0.000971313 -0.007523243 0.002004275 12 6 0.002331448 -0.011177434 0.002579823 13 6 -0.002759676 0.003113494 0.001091146 14 1 0.000037190 0.000328250 -0.000088013 15 1 0.000068669 -0.000747567 -0.000252959 16 1 0.000595346 -0.005742407 -0.001018627 ------------------------------------------------------------------- Cartesian Forces: Max 0.011177434 RMS 0.003457301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004970473 RMS 0.001585762 Search for a saddle point. Step number 8 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.11061 0.01384 0.01611 0.02173 0.02372 Eigenvalues --- 0.02421 0.02568 0.02745 0.02868 0.03683 Eigenvalues --- 0.04430 0.04615 0.05058 0.08055 0.09301 Eigenvalues --- 0.11497 0.11981 0.12232 0.12340 0.12423 Eigenvalues --- 0.12489 0.13920 0.15626 0.15987 0.16186 Eigenvalues --- 0.20806 0.22512 0.29328 0.34574 0.37615 Eigenvalues --- 0.39008 0.39224 0.39493 0.40266 0.40335 Eigenvalues --- 0.40383 0.40436 0.40720 0.42626 0.47938 Eigenvalues --- 0.58007 0.584411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00407 -0.01187 0.16272 -0.56194 0.14026 R6 R7 R8 R9 R10 1 0.07324 -0.16973 -0.00145 -0.12883 0.00266 R11 R12 R13 R14 R15 1 0.02225 0.58861 -0.05961 0.13463 -0.15230 R16 R17 R18 R19 R20 1 -0.00263 -0.01253 0.16858 -0.16849 0.00120 R21 R22 A1 A2 A3 1 0.00406 0.01405 -0.02504 -0.01811 -0.01848 A4 A5 A6 A7 A8 1 -0.05416 -0.00127 0.04538 0.05640 -0.02548 A9 A10 A11 A12 A13 1 0.04150 -0.03584 -0.04958 0.01470 0.04514 A14 A15 A16 A17 A18 1 -0.04167 0.00349 0.02537 0.02177 0.02384 D1 D2 D3 D4 D5 1 -0.01824 -0.04944 0.12269 0.09149 -0.10037 D6 D7 D8 D9 D10 1 0.07705 -0.06156 0.11587 -0.09378 -0.06670 D11 D12 D13 D14 D15 1 0.07103 0.09811 -0.04711 0.11621 -0.06673 D16 1 0.09659 RFO step: Lambda0=3.999109933D-06 Lambda=-4.69188008D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.712 Iteration 1 RMS(Cart)= 0.02402112 RMS(Int)= 0.00059817 Iteration 2 RMS(Cart)= 0.00054975 RMS(Int)= 0.00028205 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00028205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03128 0.00024 0.00000 0.00144 0.00144 2.03272 R2 2.02198 0.00041 0.00000 0.00611 0.00604 2.02803 R3 2.61979 0.00010 0.00000 0.00490 0.00490 2.62469 R4 3.82019 -0.00105 0.00000 -0.01429 -0.01429 3.80591 R5 4.40046 0.00233 0.00000 0.06192 0.06179 4.46225 R6 4.42796 0.00357 0.00000 0.05372 0.05384 4.48180 R7 2.61789 0.00096 0.00000 0.00457 0.00456 2.62245 R8 2.03166 0.00013 0.00000 0.00057 0.00057 2.03223 R9 5.05349 0.00331 0.00000 0.10859 0.10859 5.16208 R10 2.03024 0.00023 0.00000 0.00189 0.00189 2.03213 R11 2.01689 0.00090 0.00000 0.00666 0.00673 2.02362 R12 3.80890 -0.00156 0.00000 -0.00583 -0.00585 3.80305 R13 4.44042 0.00344 0.00000 0.04468 0.04484 4.48526 R14 4.93583 0.00497 0.00000 0.16153 0.16155 5.09739 R15 4.32730 0.00459 0.00000 0.09529 0.09514 4.42244 R16 2.03069 0.00017 0.00000 0.00163 0.00163 2.03232 R17 2.02133 0.00063 0.00000 0.00537 0.00545 2.02678 R18 2.62066 -0.00010 0.00000 0.00416 0.00416 2.62482 R19 2.61652 0.00044 0.00000 0.00545 0.00544 2.62196 R20 2.03201 0.00013 0.00000 0.00043 0.00043 2.03244 R21 2.03117 0.00022 0.00000 0.00161 0.00161 2.03278 R22 2.02244 0.00036 0.00000 0.00574 0.00566 2.02810 A1 2.00196 -0.00050 0.00000 -0.00996 -0.01052 1.99144 A2 2.08940 -0.00037 0.00000 -0.00836 -0.00884 2.08057 A3 2.08266 -0.00025 0.00000 -0.00738 -0.00781 2.07485 A4 2.09722 0.00000 0.00000 0.00011 -0.00020 2.09702 A5 2.07609 -0.00037 0.00000 -0.00644 -0.00674 2.06934 A6 2.07324 -0.00004 0.00000 -0.00501 -0.00529 2.06795 A7 2.09827 -0.00016 0.00000 -0.01112 -0.01171 2.08656 A8 2.07130 -0.00033 0.00000 -0.00013 -0.00081 2.07049 A9 2.01564 -0.00050 0.00000 -0.01680 -0.01749 1.99815 A10 2.01111 -0.00053 0.00000 -0.01519 -0.01574 1.99537 A11 2.09378 -0.00020 0.00000 -0.00989 -0.01037 2.08341 A12 2.07170 -0.00039 0.00000 -0.00095 -0.00149 2.07021 A13 2.10054 -0.00045 0.00000 -0.00080 -0.00106 2.09948 A14 2.07191 0.00007 0.00000 -0.00476 -0.00502 2.06689 A15 2.07348 -0.00007 0.00000 -0.00539 -0.00568 2.06779 A16 2.08999 -0.00035 0.00000 -0.00803 -0.00850 2.08149 A17 2.08309 -0.00022 0.00000 -0.00617 -0.00657 2.07652 A18 2.00404 -0.00058 0.00000 -0.01085 -0.01140 1.99264 D1 -3.10820 0.00032 0.00000 0.00524 0.00533 -3.10287 D2 -0.25751 -0.00125 0.00000 -0.03952 -0.03936 -0.29687 D3 0.54376 0.00290 0.00000 0.06385 0.06360 0.60736 D4 -2.88874 0.00133 0.00000 0.01909 0.01891 -2.86983 D5 -3.13502 -0.00007 0.00000 -0.02247 -0.02261 3.12556 D6 -0.47505 -0.00247 0.00000 -0.09147 -0.09139 -0.56644 D7 0.29701 0.00156 0.00000 0.02246 0.02229 0.31930 D8 2.95697 -0.00085 0.00000 -0.04655 -0.04649 2.91048 D9 3.14035 0.00023 0.00000 0.01824 0.01834 -3.12450 D10 -0.29449 -0.00152 0.00000 -0.02471 -0.02456 -0.31905 D11 0.50095 0.00284 0.00000 0.07953 0.07948 0.58043 D12 -2.93389 0.00109 0.00000 0.03659 0.03658 -2.89731 D13 3.11615 -0.00031 0.00000 -0.00897 -0.00906 3.10709 D14 -0.52842 -0.00301 0.00000 -0.06732 -0.06706 -0.59548 D15 0.26806 0.00141 0.00000 0.03390 0.03375 0.30181 D16 2.90667 -0.00129 0.00000 -0.02444 -0.02424 2.88243 Item Value Threshold Converged? Maximum Force 0.004970 0.000450 NO RMS Force 0.001586 0.000300 NO Maximum Displacement 0.106259 0.001800 NO RMS Displacement 0.024114 0.001200 NO Predicted change in Energy=-2.360384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386741 1.090952 -0.069771 2 1 0 -1.930235 1.052079 0.857684 3 1 0 -0.445454 1.602331 -0.005002 4 6 0 -2.090457 1.130056 -1.266587 5 6 0 -1.409499 1.134025 -2.475762 6 1 0 -3.127466 0.845259 -1.262890 7 1 0 -1.964286 1.149455 -3.396830 8 1 0 -0.454076 1.615138 -2.525003 9 6 0 -0.597897 -0.761185 -0.128930 10 1 0 -0.036473 -0.769146 0.788321 11 1 0 -1.542959 -1.265194 -0.072872 12 6 0 0.078908 -0.749622 -1.341825 13 6 0 -0.626152 -0.718752 -2.536411 14 1 0 1.112439 -0.452110 -1.348544 15 1 0 -0.085214 -0.677837 -3.465303 16 1 0 -1.567183 -1.231066 -2.598110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075671 0.000000 3 H 1.073185 1.803213 0.000000 4 C 1.388925 2.131731 2.126188 0.000000 5 C 2.406484 3.374869 2.693204 1.387741 0.000000 6 H 2.124622 2.443966 3.057553 1.075412 2.122701 7 H 3.377322 4.255764 3.743855 2.134065 1.075358 8 H 2.678208 3.733450 2.520048 2.120532 1.070853 9 C 2.013998 2.456920 2.371667 2.664355 3.123802 10 H 2.453470 2.628308 2.533876 3.471090 4.020137 11 H 2.361321 2.526988 3.071127 2.731654 3.398227 12 C 2.674690 3.481468 2.755673 2.871410 2.655051 13 C 3.152434 4.044299 3.439202 2.678569 2.012485 14 H 3.203467 4.048195 2.907380 3.573304 3.185375 15 H 4.043789 5.008486 4.159643 3.481929 2.452706 16 H 3.437561 4.157772 4.001328 2.760736 2.373497 6 7 8 9 10 6 H 0.000000 7 H 2.449332 0.000000 8 H 3.054940 1.804904 0.000000 9 C 3.203942 4.024517 3.377686 0.000000 10 H 4.045739 4.991291 4.103331 1.075459 0.000000 11 H 2.894964 4.129981 3.936360 1.072524 1.804776 12 C 3.581998 3.464705 2.697420 1.388997 2.133358 13 C 3.213186 2.453798 2.340254 2.408020 3.376997 14 H 4.434782 4.028241 2.848076 2.123260 2.446774 15 H 4.052869 2.621945 2.505586 3.376563 4.254884 16 H 2.920346 2.542150 3.056997 2.693910 3.744911 11 12 13 14 15 11 H 0.000000 12 C 2.122854 0.000000 13 C 2.684802 1.387479 0.000000 14 H 3.056073 1.075521 2.122457 0.000000 15 H 3.738797 2.131021 1.075699 2.442539 0.000000 16 H 2.525585 2.125948 1.073225 3.057542 1.803973 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150966 1.044936 -0.258115 2 1 0 -1.615250 1.904404 0.192245 3 1 0 -0.988059 1.138149 -1.314760 4 6 0 -1.395253 -0.214351 0.274458 5 6 0 -0.770487 -1.331276 -0.262168 6 1 0 -1.803987 -0.282515 1.266830 7 1 0 -0.955134 -2.299778 0.167138 8 1 0 -0.555287 -1.344458 -1.311092 9 6 0 0.773401 1.333407 0.261291 10 1 0 0.956962 2.297815 -0.177837 11 1 0 0.581017 1.357649 1.316141 12 6 0 1.390425 0.211300 -0.276734 13 6 0 1.151308 -1.044775 0.261966 14 1 0 1.787731 0.274320 -1.274191 15 1 0 1.612714 -1.906222 -0.187636 16 1 0 0.988735 -1.134807 1.318979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6117703 4.0601773 2.4871067 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3137173140 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.618805775 A.U. after 14 cycles Convg = 0.3885D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001141224 -0.001095554 -0.000469963 2 1 0.000046953 0.000093639 0.000136410 3 1 -0.000453870 0.001829767 0.000486008 4 6 -0.000218864 0.002593265 -0.000620256 5 6 0.000585424 -0.000622218 -0.000170125 6 1 -0.000097769 -0.000108422 0.000107423 7 1 0.000009847 0.000143255 -0.000105407 8 1 -0.000202247 0.004959940 -0.001339094 9 6 -0.000932263 0.000956909 -0.000300614 10 1 -0.000010968 -0.000106721 0.000114417 11 1 0.000526451 -0.003038555 0.000981331 12 6 0.000474328 -0.003705790 0.001144389 13 6 -0.001431752 0.000047076 0.000587929 14 1 0.000113056 0.000037671 -0.000040797 15 1 -0.000094229 -0.000054795 -0.000073478 16 1 0.000544680 -0.001929466 -0.000438173 ------------------------------------------------------------------- Cartesian Forces: Max 0.004959940 RMS 0.001252016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002786997 RMS 0.000752786 Search for a saddle point. Step number 9 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.11041 0.01383 0.01584 0.02158 0.02367 Eigenvalues --- 0.02418 0.02574 0.02783 0.02838 0.03718 Eigenvalues --- 0.04412 0.04575 0.05019 0.07951 0.09270 Eigenvalues --- 0.11340 0.11806 0.12200 0.12317 0.12387 Eigenvalues --- 0.12414 0.13902 0.15531 0.15865 0.16142 Eigenvalues --- 0.20797 0.22516 0.29335 0.34558 0.37332 Eigenvalues --- 0.38886 0.39224 0.39432 0.40266 0.40335 Eigenvalues --- 0.40383 0.40436 0.40722 0.42617 0.47917 Eigenvalues --- 0.58010 0.584331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00406 -0.01178 0.16281 -0.56203 0.14131 R6 R7 R8 R9 R10 1 0.07202 -0.16972 -0.00144 -0.12932 0.00265 R11 R12 R13 R14 R15 1 0.02212 0.58854 -0.06036 0.13501 -0.15115 R16 R17 R18 R19 R20 1 -0.00261 -0.01271 0.16858 -0.16846 0.00121 R21 R22 A1 A2 A3 1 0.00404 0.01418 -0.02790 -0.02047 -0.02081 A4 A5 A6 A7 A8 1 -0.05458 -0.00184 0.04460 0.05952 -0.02207 A9 A10 A11 A12 A13 1 0.04520 -0.03897 -0.05214 0.01260 0.04565 A14 A15 A16 A17 A18 1 -0.04134 0.00388 0.02792 0.02417 0.02690 D1 D2 D3 D4 D5 1 -0.01778 -0.04830 0.12253 0.09201 -0.09970 D6 D7 D8 D9 D10 1 0.07686 -0.06042 0.11615 -0.09322 -0.06560 D11 D12 D13 D14 D15 1 0.06926 0.09688 -0.04658 0.11457 -0.06566 D16 1 0.09549 RFO step: Lambda0=3.392103845D-07 Lambda=-1.01106805D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02240951 RMS(Int)= 0.00034857 Iteration 2 RMS(Cart)= 0.00043199 RMS(Int)= 0.00005677 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00005677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03272 0.00009 0.00000 0.00124 0.00124 2.03396 R2 2.02803 -0.00033 0.00000 0.00167 0.00165 2.02968 R3 2.62469 0.00008 0.00000 0.00335 0.00335 2.62803 R4 3.80591 -0.00160 0.00000 -0.01780 -0.01781 3.78809 R5 4.46225 0.00111 0.00000 0.04544 0.04541 4.50766 R6 4.48180 0.00155 0.00000 0.02746 0.02749 4.50929 R7 2.62245 0.00038 0.00000 0.00302 0.00302 2.62547 R8 2.03223 0.00012 0.00000 0.00073 0.00073 2.03297 R9 5.16208 0.00191 0.00000 0.08385 0.08386 5.24593 R10 2.03213 0.00009 0.00000 0.00149 0.00149 2.03362 R11 2.02362 0.00023 0.00000 0.00263 0.00264 2.02626 R12 3.80305 -0.00169 0.00000 -0.00839 -0.00839 3.79466 R13 4.48526 0.00169 0.00000 0.03174 0.03176 4.51701 R14 5.09739 0.00279 0.00000 0.12898 0.12898 5.22636 R15 4.42244 0.00238 0.00000 0.08507 0.08505 4.50749 R16 2.03232 0.00009 0.00000 0.00146 0.00146 2.03379 R17 2.02678 -0.00006 0.00000 0.00192 0.00193 2.02871 R18 2.62482 -0.00001 0.00000 0.00307 0.00307 2.62789 R19 2.62196 -0.00008 0.00000 0.00344 0.00344 2.62539 R20 2.03244 0.00012 0.00000 0.00066 0.00066 2.03309 R21 2.03278 0.00001 0.00000 0.00099 0.00099 2.03377 R22 2.02810 -0.00044 0.00000 0.00095 0.00094 2.02904 A1 1.99144 -0.00034 0.00000 -0.00840 -0.00848 1.98295 A2 2.08057 -0.00007 0.00000 -0.00551 -0.00558 2.07499 A3 2.07485 0.00021 0.00000 0.00233 0.00227 2.07713 A4 2.09702 0.00048 0.00000 0.00397 0.00392 2.10094 A5 2.06934 -0.00033 0.00000 -0.00569 -0.00575 2.06359 A6 2.06795 -0.00021 0.00000 -0.00420 -0.00426 2.06369 A7 2.08656 0.00001 0.00000 -0.00848 -0.00862 2.07793 A8 2.07049 0.00009 0.00000 0.00460 0.00444 2.07493 A9 1.99815 -0.00014 0.00000 -0.01217 -0.01234 1.98581 A10 1.99537 -0.00015 0.00000 -0.01103 -0.01113 1.98424 A11 2.08341 0.00001 0.00000 -0.00717 -0.00726 2.07615 A12 2.07021 -0.00001 0.00000 0.00465 0.00454 2.07475 A13 2.09948 0.00007 0.00000 0.00329 0.00323 2.10271 A14 2.06689 -0.00007 0.00000 -0.00438 -0.00444 2.06246 A15 2.06779 -0.00010 0.00000 -0.00470 -0.00476 2.06303 A16 2.08149 -0.00002 0.00000 -0.00557 -0.00566 2.07583 A17 2.07652 0.00014 0.00000 0.00171 0.00163 2.07815 A18 1.99264 -0.00031 0.00000 -0.00913 -0.00923 1.98341 D1 -3.10287 0.00010 0.00000 0.00137 0.00138 -3.10148 D2 -0.29687 -0.00012 0.00000 -0.01913 -0.01910 -0.31597 D3 0.60736 0.00058 0.00000 0.02604 0.02598 0.63334 D4 -2.86983 0.00036 0.00000 0.00553 0.00550 -2.86433 D5 3.12556 -0.00003 0.00000 -0.02120 -0.02123 3.10433 D6 -0.56644 -0.00016 0.00000 -0.05656 -0.05654 -0.62298 D7 0.31930 0.00022 0.00000 -0.00042 -0.00046 0.31884 D8 2.91048 0.00008 0.00000 -0.03579 -0.03577 2.87471 D9 -3.12450 0.00012 0.00000 0.01830 0.01832 -3.10618 D10 -0.31905 -0.00024 0.00000 -0.00187 -0.00184 -0.32089 D11 0.58043 0.00046 0.00000 0.04769 0.04767 0.62810 D12 -2.89731 0.00010 0.00000 0.02752 0.02752 -2.86979 D13 3.10709 -0.00019 0.00000 -0.00428 -0.00430 3.10279 D14 -0.59548 -0.00066 0.00000 -0.03224 -0.03220 -0.62767 D15 0.30181 0.00016 0.00000 0.01583 0.01580 0.31762 D16 2.88243 -0.00031 0.00000 -0.01213 -0.01210 2.87034 Item Value Threshold Converged? Maximum Force 0.002787 0.000450 NO RMS Force 0.000753 0.000300 NO Maximum Displacement 0.095227 0.001800 NO RMS Displacement 0.022616 0.001200 NO Predicted change in Energy=-5.287612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.374861 1.084466 -0.075570 2 1 0 -1.924864 1.040679 0.848583 3 1 0 -0.442097 1.611075 0.003408 4 6 0 -2.078193 1.134440 -1.274261 5 6 0 -1.400067 1.143569 -2.486829 6 1 0 -3.111332 0.834510 -1.271046 7 1 0 -1.965991 1.147518 -3.402143 8 1 0 -0.465839 1.665530 -2.553891 9 6 0 -0.606202 -0.766392 -0.117996 10 1 0 -0.035106 -0.768413 0.794211 11 1 0 -1.537650 -1.295128 -0.044891 12 6 0 0.067899 -0.758643 -1.334281 13 6 0 -0.637278 -0.713444 -2.530455 14 1 0 1.100251 -0.455829 -1.340897 15 1 0 -0.090079 -0.671925 -3.456256 16 1 0 -1.571337 -1.237632 -2.605521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076327 0.000000 3 H 1.074059 1.799520 0.000000 4 C 1.390696 2.130439 2.129890 0.000000 5 C 2.412115 3.378013 2.708791 1.389338 0.000000 6 H 2.122964 2.437835 3.058121 1.075799 2.121810 7 H 3.379275 4.252268 3.759643 2.130878 1.076144 8 H 2.702968 3.754467 2.557989 2.125840 1.072251 9 C 2.004572 2.436934 2.386214 2.667746 3.144764 10 H 2.446348 2.616668 2.540270 3.474714 4.035346 11 H 2.385353 2.530657 3.106217 2.776029 3.453872 12 C 2.657623 3.460283 2.768586 2.862356 2.664902 13 C 3.130969 4.019045 3.444117 2.658747 2.008046 14 H 3.178009 4.023019 2.908279 3.554702 3.181639 15 H 4.020524 4.983080 4.159962 3.460731 2.439647 16 H 3.439679 4.152892 4.024527 2.766926 2.390301 6 7 8 9 10 6 H 0.000000 7 H 2.439541 0.000000 8 H 3.055310 1.799534 0.000000 9 C 3.188744 4.037041 3.444929 0.000000 10 H 4.037056 5.000850 4.161659 1.076233 0.000000 11 H 2.918097 4.173863 4.026085 1.073546 1.799767 12 C 3.556634 3.470766 2.765672 1.390619 2.131005 13 C 3.178556 2.447141 2.385259 2.413239 3.379206 14 H 4.405371 4.027567 2.902441 2.122244 2.438326 15 H 4.021500 2.613876 2.533606 3.379243 4.251918 16 H 2.906231 2.545447 3.106950 2.709489 3.760100 11 12 13 14 15 11 H 0.000000 12 C 2.127940 0.000000 13 C 2.706853 1.389298 0.000000 14 H 3.056563 1.075867 2.121419 0.000000 15 H 3.757825 2.129614 1.076224 2.436869 0.000000 16 H 2.561496 2.128985 1.073720 3.057429 1.799416 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854129 1.286032 -0.255958 2 1 0 -1.090353 2.230428 0.203165 3 1 0 -0.702850 1.349542 -1.317411 4 6 0 -1.398929 0.123831 0.279315 5 6 0 -1.076945 -1.115768 -0.259184 6 1 0 -1.785339 0.158096 1.282738 7 1 0 -1.483250 -2.003638 0.193241 8 1 0 -0.930823 -1.198268 -1.318223 9 6 0 1.076842 1.117227 0.255085 10 1 0 1.484537 2.001863 -0.202607 11 1 0 0.938181 1.205294 1.315989 12 6 0 1.397240 -0.125969 -0.279358 13 6 0 0.855283 -1.285815 0.260263 14 1 0 1.780659 -0.163450 -1.283885 15 1 0 1.091502 -2.231844 -0.195245 16 1 0 0.701559 -1.345244 1.321259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5863705 4.0798632 2.4893871 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2096740917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.619228431 A.U. after 14 cycles Convg = 0.6397D-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 -0.001631613 -0.000358027 0.000957988 2 1 -0.000212915 0.000590326 -0.000162655 3 1 0.000227565 0.000063766 -0.000394000 4 6 -0.000241937 0.001933691 0.000210611 5 6 -0.002653996 -0.000282852 0.000865065 6 1 0.000052062 0.000022470 0.000030427 7 1 -0.000104840 -0.000009992 0.000128010 8 1 0.001331406 0.000710552 -0.000074353 9 6 0.001247351 0.000684355 -0.000944408 10 1 0.000064842 0.000091264 -0.000143345 11 1 -0.000572478 -0.000292614 -0.000133691 12 6 0.000488953 -0.002205611 -0.000187806 13 6 0.002320116 -0.000494558 -0.000637836 14 1 -0.000038299 -0.000089754 -0.000032540 15 1 0.000230905 -0.000396106 0.000126485 16 1 -0.000507120 0.000033090 0.000392047 ------------------------------------------------------------------- Cartesian Forces: Max 0.002653996 RMS 0.000836297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005280845 RMS 0.001222543 Search for a saddle point. Step number 10 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.11051 0.00338 0.01383 0.02156 0.02381 Eigenvalues --- 0.02431 0.02626 0.02718 0.02876 0.03636 Eigenvalues --- 0.04407 0.04601 0.05021 0.07904 0.09375 Eigenvalues --- 0.11311 0.11710 0.12244 0.12305 0.12380 Eigenvalues --- 0.12401 0.14698 0.15496 0.15814 0.16145 Eigenvalues --- 0.20793 0.22627 0.29627 0.34544 0.37080 Eigenvalues --- 0.38768 0.39224 0.39405 0.40265 0.40335 Eigenvalues --- 0.40382 0.40439 0.40732 0.42630 0.47899 Eigenvalues --- 0.58015 0.584291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00396 -0.01088 0.16320 -0.55987 0.14905 R6 R7 R8 R9 R10 1 0.07398 -0.16924 -0.00138 -0.11692 0.00281 R11 R12 R13 R14 R15 1 0.02333 0.59086 -0.05764 0.15490 -0.13811 R16 R17 R18 R19 R20 1 -0.00245 -0.01199 0.16879 -0.16777 0.00125 R21 R22 A1 A2 A3 1 0.00413 0.01509 -0.02975 -0.02223 -0.02284 A4 A5 A6 A7 A8 1 -0.05430 -0.00303 0.04343 0.05928 -0.02011 A9 A10 A11 A12 A13 1 0.04492 -0.04200 -0.05446 0.01208 0.04601 A14 A15 A16 A17 A18 1 -0.04174 0.00328 0.02814 0.02407 0.02737 D1 D2 D3 D4 D5 1 -0.01747 -0.05176 0.12779 0.09351 -0.10290 D6 D7 D8 D9 D10 1 0.06612 -0.05933 0.10969 -0.08955 -0.06571 D11 D12 D13 D14 D15 1 0.07696 0.10080 -0.04710 0.10737 -0.06197 D16 1 0.09249 RFO step: Lambda0=7.943552460D-06 Lambda=-1.46402857D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.642 Iteration 1 RMS(Cart)= 0.04777486 RMS(Int)= 0.00060911 Iteration 2 RMS(Cart)= 0.00075086 RMS(Int)= 0.00012605 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00012605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03396 -0.00005 0.00000 -0.00062 -0.00062 2.03334 R2 2.02968 0.00082 0.00000 0.00907 0.00920 2.03887 R3 2.62803 0.00045 0.00000 -0.00149 -0.00145 2.62658 R4 3.78809 0.00427 0.00000 0.09517 0.09530 3.88339 R5 4.50766 -0.00028 0.00000 0.06678 0.06699 4.57465 R6 4.50929 -0.00112 0.00000 0.00526 0.00500 4.51429 R7 2.62547 0.00000 0.00000 0.00330 0.00325 2.62872 R8 2.03297 -0.00006 0.00000 0.00068 0.00068 2.03365 R9 5.24593 -0.00191 0.00000 0.10517 0.10503 5.35096 R10 2.03362 -0.00005 0.00000 0.00047 0.00047 2.03409 R11 2.02626 0.00232 0.00000 0.01536 0.01530 2.04156 R12 3.79466 0.00528 0.00000 0.07873 0.07863 3.87328 R13 4.51701 -0.00112 0.00000 0.00934 0.00934 4.52635 R14 5.22636 -0.00138 0.00000 0.16803 0.16813 5.39450 R15 4.50749 -0.00076 0.00000 0.08504 0.08511 4.59260 R16 2.03379 -0.00009 0.00000 0.00021 0.00021 2.03400 R17 2.02871 0.00135 0.00000 0.01070 0.01063 2.03934 R18 2.62789 0.00000 0.00000 -0.00240 -0.00235 2.62554 R19 2.62539 0.00016 0.00000 0.00472 0.00470 2.63009 R20 2.03309 -0.00006 0.00000 0.00015 0.00015 2.03325 R21 2.03377 -0.00001 0.00000 -0.00035 -0.00035 2.03342 R22 2.02904 0.00102 0.00000 0.00866 0.00866 2.03770 A1 1.98295 0.00040 0.00000 0.00845 0.00838 1.99134 A2 2.07499 -0.00022 0.00000 0.00084 0.00079 2.07578 A3 2.07713 -0.00099 0.00000 -0.01863 -0.01882 2.05831 A4 2.10094 -0.00007 0.00000 0.00861 0.00848 2.10942 A5 2.06359 -0.00028 0.00000 -0.00711 -0.00711 2.05648 A6 2.06369 0.00008 0.00000 -0.00818 -0.00824 2.05545 A7 2.07793 -0.00051 0.00000 -0.01368 -0.01400 2.06394 A8 2.07493 -0.00008 0.00000 0.00204 0.00174 2.07667 A9 1.98581 -0.00022 0.00000 -0.01400 -0.01438 1.97143 A10 1.98424 -0.00028 0.00000 -0.00613 -0.00628 1.97796 A11 2.07615 -0.00050 0.00000 -0.00523 -0.00536 2.07079 A12 2.07475 -0.00001 0.00000 -0.00205 -0.00203 2.07272 A13 2.10271 -0.00036 0.00000 0.00045 0.00045 2.10316 A14 2.06246 0.00023 0.00000 -0.00204 -0.00216 2.06030 A15 2.06303 -0.00016 0.00000 -0.00564 -0.00575 2.05728 A16 2.07583 -0.00019 0.00000 -0.00017 -0.00025 2.07558 A17 2.07815 -0.00085 0.00000 -0.01627 -0.01635 2.06180 A18 1.98341 0.00042 0.00000 0.00498 0.00488 1.98829 D1 -3.10148 -0.00020 0.00000 -0.00827 -0.00824 -3.10972 D2 -0.31597 -0.00103 0.00000 -0.03085 -0.03085 -0.34683 D3 0.63334 0.00113 0.00000 0.00584 0.00603 0.63937 D4 -2.86433 0.00030 0.00000 -0.01674 -0.01658 -2.88092 D5 3.10433 -0.00051 0.00000 -0.03649 -0.03659 3.06774 D6 -0.62298 -0.00206 0.00000 -0.08813 -0.08790 -0.71089 D7 0.31884 0.00039 0.00000 -0.01413 -0.01422 0.30462 D8 2.87471 -0.00116 0.00000 -0.06576 -0.06553 2.80918 D9 -3.10618 0.00061 0.00000 0.03178 0.03181 -3.07436 D10 -0.32089 -0.00032 0.00000 0.00805 0.00809 -0.31279 D11 0.62810 0.00213 0.00000 0.05806 0.05799 0.68609 D12 -2.86979 0.00120 0.00000 0.03433 0.03427 -2.83552 D13 3.10279 0.00002 0.00000 -0.00917 -0.00917 3.09363 D14 -0.62767 -0.00096 0.00000 -0.02846 -0.02841 -0.65608 D15 0.31762 0.00087 0.00000 0.01385 0.01380 0.33142 D16 2.87034 -0.00011 0.00000 -0.00544 -0.00544 2.86489 Item Value Threshold Converged? Maximum Force 0.005281 0.000450 NO RMS Force 0.001223 0.000300 NO Maximum Displacement 0.129628 0.001800 NO RMS Displacement 0.047698 0.001200 NO Predicted change in Energy=-7.014193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408141 1.101812 -0.058823 2 1 0 -1.964900 1.095110 0.861908 3 1 0 -0.453712 1.600597 0.007188 4 6 0 -2.099634 1.175890 -1.262253 5 6 0 -1.422516 1.149266 -2.477096 6 1 0 -3.139749 0.899706 -1.261819 7 1 0 -2.002670 1.139275 -3.383706 8 1 0 -0.499009 1.701450 -2.573904 9 6 0 -0.586900 -0.780639 -0.129308 10 1 0 -0.017399 -0.778040 0.784027 11 1 0 -1.520288 -1.316371 -0.049407 12 6 0 0.095181 -0.802995 -1.339526 13 6 0 -0.599191 -0.726589 -2.543299 14 1 0 1.134443 -0.524425 -1.339729 15 1 0 -0.043064 -0.700982 -3.464128 16 1 0 -1.545196 -1.238683 -2.617961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 H 1.078925 1.808246 0.000000 4 C 1.389926 2.129962 2.121537 0.000000 5 C 2.418781 3.383202 2.704432 1.391057 0.000000 6 H 2.118140 2.434886 3.052282 1.076159 2.118506 7 H 3.377828 4.246012 3.756362 2.123984 1.076392 8 H 2.740752 3.784347 2.583459 2.135097 1.080345 9 C 2.055000 2.529788 2.388861 2.720282 3.151967 10 H 2.485640 2.703242 2.540033 3.512949 4.040271 11 H 2.420801 2.615993 3.106364 2.831608 3.461590 12 C 2.743805 3.562730 2.809302 2.956208 2.721910 13 C 3.189055 4.096240 3.455712 2.740773 2.049654 14 H 3.278734 4.132314 2.975255 3.654631 3.260811 15 H 4.087738 5.063001 4.185204 3.549701 2.510087 16 H 3.470718 4.210965 4.017992 2.824093 2.395244 6 7 8 9 10 6 H 0.000000 7 H 2.419245 0.000000 8 H 3.055792 1.798004 0.000000 9 C 3.259322 4.035044 3.484902 0.000000 10 H 4.092602 4.998740 4.201848 1.076345 0.000000 11 H 3.000600 4.168986 4.064892 1.079170 1.800858 12 C 3.656502 3.514550 2.854644 1.389374 2.126681 13 C 3.277417 2.481428 2.430298 2.414627 3.378199 14 H 4.505878 4.097221 3.024215 2.119855 2.429279 15 H 4.123327 2.689436 2.602319 3.379812 4.248931 16 H 2.992395 2.539750 3.121030 2.705832 3.757643 11 12 13 14 15 11 H 0.000000 12 C 2.130189 0.000000 13 C 2.723190 1.391783 0.000000 14 H 3.056093 1.075949 2.120127 0.000000 15 H 3.771103 2.131538 1.076038 2.435316 0.000000 16 H 2.569849 2.124867 1.078304 3.053606 1.805969 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102617 -1.126641 0.249111 2 1 0 -1.538067 -2.007743 -0.188854 3 1 0 -0.920725 -1.205781 1.309645 4 6 0 -1.448761 0.119125 -0.260934 5 6 0 -0.881351 1.281999 0.249762 6 1 0 -1.865039 0.157965 -1.252560 7 1 0 -1.126477 2.218147 -0.221578 8 1 0 -0.742236 1.371493 1.317368 9 6 0 0.883985 -1.280223 -0.253729 10 1 0 1.127691 -2.223071 0.204709 11 1 0 0.727799 -1.350792 -1.319203 12 6 0 1.450553 -0.121863 0.263537 13 6 0 1.100866 1.124636 -0.247364 14 1 0 1.864411 -0.160660 1.255949 15 1 0 1.521088 2.007609 0.201670 16 1 0 0.935512 1.210630 -1.309439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6009937 3.8768953 2.4027155 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 229.9871445916 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.617539938 A.U. after 14 cycles Convg = 0.2814D-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 0.007704192 0.005860986 -0.004428353 2 1 0.001204457 -0.003017553 0.000291078 3 1 -0.003094938 -0.001246134 0.001273781 4 6 0.002659060 -0.011696069 0.000874301 5 6 0.005665496 0.004892708 -0.004108588 6 1 -0.000184970 -0.000151055 0.000051109 7 1 0.000082029 -0.000314458 -0.000233190 8 1 -0.001921589 -0.004597169 0.001599596 9 6 -0.004947171 -0.006507922 0.003365859 10 1 -0.000222272 0.000406571 0.000059268 11 1 0.001964146 0.003419425 -0.000715043 12 6 -0.003599106 0.011776939 0.000247431 13 6 -0.007063821 -0.002266385 0.002414785 14 1 0.000186027 0.000181322 0.000153171 15 1 -0.000818544 0.001757876 -0.000135651 16 1 0.002387005 0.001500917 -0.000709554 ------------------------------------------------------------------- Cartesian Forces: Max 0.011776939 RMS 0.003822091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016798921 RMS 0.004589249 Search for a saddle point. Step number 11 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.11046 -0.02562 0.01384 0.02149 0.02379 Eigenvalues --- 0.02430 0.02623 0.02773 0.02873 0.03675 Eigenvalues --- 0.04413 0.04586 0.05014 0.07838 0.09441 Eigenvalues --- 0.11323 0.11694 0.12259 0.12291 0.12373 Eigenvalues --- 0.12411 0.15416 0.15686 0.16090 0.18364 Eigenvalues --- 0.20800 0.23596 0.32088 0.34564 0.37506 Eigenvalues --- 0.38948 0.39228 0.39411 0.40265 0.40336 Eigenvalues --- 0.40384 0.40465 0.40786 0.43039 0.47903 Eigenvalues --- 0.58060 0.586631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00394 -0.01083 0.16269 -0.56453 0.13946 R6 R7 R8 R9 R10 1 0.07292 -0.16820 -0.00149 -0.12781 0.00262 R11 R12 R13 R14 R15 1 0.02282 0.59186 -0.06357 0.13172 -0.14748 R16 R17 R18 R19 R20 1 -0.00254 -0.01143 0.16741 -0.16735 0.00115 R21 R22 A1 A2 A3 1 0.00407 0.01576 -0.03027 -0.02295 -0.02377 A4 A5 A6 A7 A8 1 -0.05383 -0.00371 0.04336 0.06183 -0.01757 A9 A10 A11 A12 A13 1 0.04820 -0.04159 -0.05408 0.00879 0.04353 A14 A15 A16 A17 A18 1 -0.04022 0.00501 0.02911 0.02413 0.02895 D1 D2 D3 D4 D5 1 -0.01718 -0.04909 0.12615 0.09424 -0.09811 D6 D7 D8 D9 D10 1 0.07221 -0.05635 0.11396 -0.09220 -0.06729 D11 D12 D13 D14 D15 1 0.07097 0.09588 -0.04648 0.10575 -0.06175 D16 1 0.09048 RFO step: Lambda0=3.356694223D-06 Lambda=-2.65782130D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.061 Iteration 1 RMS(Cart)= 0.04951187 RMS(Int)= 0.00107962 Iteration 2 RMS(Cart)= 0.00186266 RMS(Int)= 0.00010055 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00010055 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 -0.00036 0.00000 0.00061 0.00061 2.03395 R2 2.03887 -0.00568 0.00000 -0.00627 -0.00630 2.03257 R3 2.62658 -0.00335 0.00000 0.00044 0.00040 2.62698 R4 3.88339 -0.01670 0.00000 -0.00992 -0.01007 3.87331 R5 4.57465 0.00219 0.00000 0.09614 0.09617 4.67082 R6 4.51429 0.00476 0.00000 0.03166 0.03172 4.54602 R7 2.62872 -0.00083 0.00000 0.00156 0.00164 2.63035 R8 2.03365 0.00022 0.00000 0.00078 0.00078 2.03443 R9 5.35096 0.00480 0.00000 0.11719 0.11733 5.46830 R10 2.03409 0.00016 0.00000 0.00195 0.00195 2.03603 R11 2.04156 -0.00640 0.00000 -0.00581 -0.00587 2.03569 R12 3.87328 -0.01680 0.00000 -0.00872 -0.00855 3.86473 R13 4.52635 0.00370 0.00000 0.01829 0.01799 4.54435 R14 5.39450 0.00456 0.00000 0.19814 0.19795 5.59244 R15 4.59260 0.00156 0.00000 0.10909 0.10932 4.70192 R16 2.03400 -0.00007 0.00000 0.00151 0.00151 2.03551 R17 2.03934 -0.00602 0.00000 -0.00644 -0.00651 2.03282 R18 2.62554 -0.00121 0.00000 0.00172 0.00165 2.62718 R19 2.63009 -0.00231 0.00000 0.00074 0.00081 2.63089 R20 2.03325 0.00023 0.00000 0.00102 0.00102 2.03427 R21 2.03342 -0.00027 0.00000 0.00060 0.00060 2.03402 R22 2.03770 -0.00469 0.00000 -0.00377 -0.00362 2.03408 A1 1.99134 -0.00147 0.00000 -0.00748 -0.00762 1.98372 A2 2.07578 0.00153 0.00000 0.00198 0.00186 2.07764 A3 2.05831 0.00379 0.00000 0.01909 0.01901 2.07732 A4 2.10942 0.00055 0.00000 0.00956 0.00966 2.11908 A5 2.05648 0.00103 0.00000 -0.00290 -0.00295 2.05353 A6 2.05545 -0.00034 0.00000 -0.00746 -0.00749 2.04796 A7 2.06394 0.00178 0.00000 -0.01027 -0.01032 2.05362 A8 2.07667 0.00056 0.00000 0.01553 0.01567 2.09234 A9 1.97143 0.00167 0.00000 -0.01199 -0.01205 1.95938 A10 1.97796 0.00122 0.00000 -0.00999 -0.00996 1.96800 A11 2.07079 0.00148 0.00000 -0.00687 -0.00684 2.06395 A12 2.07272 0.00126 0.00000 0.02010 0.02011 2.09283 A13 2.10316 0.00227 0.00000 0.01400 0.01390 2.11706 A14 2.06030 -0.00118 0.00000 -0.00880 -0.00880 2.05150 A15 2.05728 0.00033 0.00000 -0.00464 -0.00456 2.05272 A16 2.07558 0.00091 0.00000 -0.00207 -0.00206 2.07352 A17 2.06180 0.00295 0.00000 0.01210 0.01194 2.07374 A18 1.98829 -0.00100 0.00000 -0.00758 -0.00756 1.98072 D1 -3.10972 0.00119 0.00000 -0.00198 -0.00196 -3.11168 D2 -0.34683 0.00476 0.00000 -0.00603 -0.00598 -0.35281 D3 0.63937 -0.00497 0.00000 -0.02296 -0.02305 0.61632 D4 -2.88092 -0.00140 0.00000 -0.02702 -0.02708 -2.90800 D5 3.06774 0.00206 0.00000 -0.03778 -0.03778 3.02995 D6 -0.71089 0.00930 0.00000 -0.05324 -0.05322 -0.76411 D7 0.30462 -0.00179 0.00000 -0.03468 -0.03471 0.26991 D8 2.80918 0.00545 0.00000 -0.05014 -0.05014 2.75904 D9 -3.07436 -0.00203 0.00000 0.02724 0.02725 -3.04711 D10 -0.31279 0.00216 0.00000 0.02774 0.02771 -0.28509 D11 0.68609 -0.00923 0.00000 0.02515 0.02504 0.71114 D12 -2.83552 -0.00504 0.00000 0.02565 0.02550 -2.81003 D13 3.09363 0.00016 0.00000 -0.00168 -0.00170 3.09193 D14 -0.65608 0.00477 0.00000 0.00004 -0.00020 -0.65628 D15 0.33142 -0.00371 0.00000 -0.00128 -0.00126 0.33016 D16 2.86489 0.00091 0.00000 0.00044 0.00025 2.86514 Item Value Threshold Converged? Maximum Force 0.016799 0.000450 NO RMS Force 0.004589 0.000300 NO Maximum Displacement 0.138974 0.001800 NO RMS Displacement 0.050786 0.001200 NO Predicted change in Energy=-2.777402D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370924 1.096018 -0.082329 2 1 0 -1.918412 1.069638 0.843967 3 1 0 -0.417027 1.587098 -0.006069 4 6 0 -2.073518 1.169562 -1.279593 5 6 0 -1.417175 1.170878 -2.507055 6 1 0 -3.107015 0.868175 -1.271873 7 1 0 -2.021731 1.123478 -3.397619 8 1 0 -0.535808 1.774992 -2.643737 9 6 0 -0.613802 -0.808595 -0.101380 10 1 0 -0.037113 -0.789851 0.808191 11 1 0 -1.526513 -1.369528 -0.003938 12 6 0 0.067711 -0.798552 -1.313082 13 6 0 -0.612295 -0.709125 -2.524627 14 1 0 1.103295 -0.504944 -1.299312 15 1 0 -0.042695 -0.657932 -3.436483 16 1 0 -1.549723 -1.226931 -2.632896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076319 0.000000 3 H 1.075590 1.801245 0.000000 4 C 1.390139 2.131559 2.130765 0.000000 5 C 2.426322 3.389813 2.725521 1.391923 0.000000 6 H 2.116823 2.435188 3.058619 1.076574 2.114914 7 H 3.378676 4.243186 3.780560 2.119161 1.077423 8 H 2.778351 3.817486 2.647019 2.142892 1.077239 9 C 2.049670 2.474560 2.405649 2.726180 3.217295 10 H 2.475597 2.645424 2.541110 3.513557 4.091440 11 H 2.471694 2.611907 3.157943 2.893698 3.568082 12 C 2.678398 3.476734 2.763074 2.908514 2.740275 13 C 3.130316 4.027079 3.413782 2.686028 2.045128 14 H 3.188398 4.025378 2.891452 3.591169 3.258801 15 H 4.011344 4.982475 4.116798 3.480826 2.469327 16 H 3.454483 4.183149 4.012727 2.801601 2.404764 6 7 8 9 10 6 H 0.000000 7 H 2.400379 0.000000 8 H 3.052120 1.789071 0.000000 9 C 3.224550 4.071899 3.625546 0.000000 10 H 4.062021 5.028755 4.329310 1.077144 0.000000 11 H 3.018768 4.239976 4.223511 1.075725 1.792733 12 C 3.585884 3.522110 2.959393 1.390245 2.123879 13 C 3.206384 2.471246 2.488147 2.425289 3.383050 14 H 4.428647 4.101272 3.113237 2.115577 2.413145 15 H 4.050259 2.662989 2.605902 3.387001 4.246727 16 H 2.943979 2.516350 3.168546 2.731213 3.784191 11 12 13 14 15 11 H 0.000000 12 C 2.140426 0.000000 13 C 2.761486 1.392210 0.000000 14 H 3.056369 1.076489 2.118097 0.000000 15 H 3.806633 2.130914 1.076358 2.429856 0.000000 16 H 2.632925 2.131082 1.076391 3.055849 1.800180 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553970 -1.439449 -0.264364 2 1 0 0.573562 -2.420813 0.177228 3 1 0 0.371064 -1.446648 -1.324264 4 6 0 1.356786 -0.440762 0.274707 5 6 0 1.343985 0.854466 -0.234875 6 1 0 1.706613 -0.571379 1.284445 7 1 0 1.908723 1.605182 0.292701 8 1 0 1.351325 1.012058 -1.300499 9 6 0 -1.338188 -0.851829 0.260600 10 1 0 -1.914806 -1.619420 -0.227822 11 1 0 -1.283056 -0.987418 1.326320 12 6 0 -1.363082 0.431012 -0.274640 13 6 0 -0.556630 1.443958 0.237046 14 1 0 -1.726349 0.543213 -1.281753 15 1 0 -0.573790 2.410006 -0.237297 16 1 0 -0.394339 1.490845 1.300098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5663410 3.9323611 2.4223177 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 230.2953641399 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.617136324 A.U. after 14 cycles Convg = 0.3212D-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 -0.001041483 0.001951970 0.000129595 2 1 -0.000133391 -0.000218834 -0.000408376 3 1 -0.000600137 -0.000717498 -0.000438860 4 6 0.001423905 -0.006354773 0.003295671 5 6 -0.001591628 0.000077735 -0.000701032 6 1 0.000171081 -0.000154685 0.000619078 7 1 0.000009575 -0.000044559 0.000180733 8 1 0.003386327 -0.007092657 0.003406988 9 6 0.002796648 -0.001087049 -0.001134981 10 1 0.000082051 0.000183553 -0.000401337 11 1 -0.002545224 0.005282436 -0.002623396 12 6 -0.001448158 0.006553583 -0.001181489 13 6 -0.000984197 0.000259613 -0.001617539 14 1 -0.000204195 0.000243769 -0.000074382 15 1 0.000205946 -0.000506258 0.000349311 16 1 0.000472879 0.001623656 0.000600017 ------------------------------------------------------------------- Cartesian Forces: Max 0.007092657 RMS 0.002245206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007532351 RMS 0.001453321 Search for a saddle point. Step number 12 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.11074 -0.00531 0.01384 0.02149 0.02381 Eigenvalues --- 0.02429 0.02625 0.02786 0.02912 0.03678 Eigenvalues --- 0.04416 0.04602 0.05017 0.07856 0.09453 Eigenvalues --- 0.11256 0.11581 0.12253 0.12291 0.12383 Eigenvalues --- 0.12429 0.15411 0.15637 0.16042 0.19082 Eigenvalues --- 0.20817 0.24009 0.34288 0.34885 0.37244 Eigenvalues --- 0.38871 0.39236 0.39401 0.40266 0.40338 Eigenvalues --- 0.40383 0.40506 0.40842 0.43555 0.47900 Eigenvalues --- 0.58065 0.589441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00392 -0.01115 0.16247 -0.57187 0.12687 R6 R7 R8 R9 R10 1 0.06925 -0.16792 -0.00156 -0.14212 0.00246 R11 R12 R13 R14 R15 1 0.02110 0.58514 -0.06732 0.10275 -0.16155 R16 R17 R18 R19 R20 1 -0.00261 -0.01277 0.16696 -0.16726 0.00110 R21 R22 A1 A2 A3 1 0.00403 0.01580 -0.02920 -0.02189 -0.02259 A4 A5 A6 A7 A8 1 -0.05453 -0.00294 0.04379 0.06368 -0.01768 A9 A10 A11 A12 A13 1 0.05031 -0.03945 -0.05217 0.00838 0.04213 A14 A15 A16 A17 A18 1 -0.03956 0.00614 0.02903 0.02344 0.02839 D1 D2 D3 D4 D5 1 -0.01647 -0.04654 0.12852 0.09844 -0.09115 D6 D7 D8 D9 D10 1 0.08411 -0.05147 0.12379 -0.09695 -0.07069 D11 D12 D13 D14 D15 1 0.06230 0.08856 -0.04607 0.10563 -0.06284 D16 1 0.08887 RFO step: Lambda0=2.610243157D-05 Lambda=-9.85990309D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.209 Iteration 1 RMS(Cart)= 0.03455473 RMS(Int)= 0.00059518 Iteration 2 RMS(Cart)= 0.00059749 RMS(Int)= 0.00004200 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00004200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03395 -0.00028 0.00000 0.00056 0.00056 2.03451 R2 2.03257 -0.00061 0.00000 -0.00367 -0.00371 2.02886 R3 2.62698 -0.00108 0.00000 -0.00060 -0.00062 2.62636 R4 3.87331 0.00237 0.00000 -0.05420 -0.05424 3.81907 R5 4.67082 -0.00119 0.00000 -0.09089 -0.09094 4.57989 R6 4.54602 -0.00053 0.00000 -0.02087 -0.02080 4.52522 R7 2.63035 0.00059 0.00000 -0.00037 -0.00034 2.63001 R8 2.03443 -0.00012 0.00000 -0.00053 -0.00053 2.03390 R9 5.46830 -0.00606 0.00000 -0.09461 -0.09456 5.37374 R10 2.03603 -0.00015 0.00000 -0.00084 -0.00084 2.03519 R11 2.03569 0.00149 0.00000 -0.01002 -0.01001 2.02568 R12 3.86473 0.00003 0.00000 -0.06393 -0.06389 3.80085 R13 4.54435 -0.00073 0.00000 -0.00639 -0.00643 4.53792 R14 5.59244 -0.00753 0.00000 -0.18058 -0.18062 5.41182 R15 4.70192 -0.00047 0.00000 -0.11126 -0.11125 4.59067 R16 2.03551 -0.00029 0.00000 -0.00015 -0.00015 2.03536 R17 2.03282 0.00190 0.00000 -0.00809 -0.00808 2.02474 R18 2.62718 -0.00150 0.00000 -0.00050 -0.00052 2.62666 R19 2.63089 0.00079 0.00000 -0.00140 -0.00139 2.62950 R20 2.03427 -0.00013 0.00000 -0.00028 -0.00028 2.03399 R21 2.03402 -0.00021 0.00000 0.00014 0.00014 2.03416 R22 2.03408 -0.00087 0.00000 -0.00368 -0.00366 2.03042 A1 1.98372 0.00049 0.00000 -0.00513 -0.00514 1.97858 A2 2.07764 -0.00021 0.00000 -0.00060 -0.00060 2.07703 A3 2.07732 -0.00036 0.00000 0.00763 0.00766 2.08498 A4 2.11908 0.00017 0.00000 -0.00779 -0.00777 2.11131 A5 2.05353 -0.00055 0.00000 0.00659 0.00657 2.06010 A6 2.04796 0.00047 0.00000 0.00409 0.00407 2.05203 A7 2.05362 -0.00006 0.00000 0.01064 0.01052 2.06414 A8 2.09234 0.00046 0.00000 -0.00570 -0.00579 2.08655 A9 1.95938 0.00016 0.00000 0.01196 0.01182 1.97120 A10 1.96800 0.00028 0.00000 0.00622 0.00614 1.97414 A11 2.06395 -0.00035 0.00000 0.00654 0.00647 2.07042 A12 2.09283 -0.00009 0.00000 -0.00004 -0.00014 2.09269 A13 2.11706 -0.00003 0.00000 -0.00444 -0.00447 2.11259 A14 2.05150 0.00025 0.00000 0.00255 0.00254 2.05405 A15 2.05272 -0.00020 0.00000 0.00476 0.00477 2.05750 A16 2.07352 -0.00040 0.00000 0.00020 0.00020 2.07371 A17 2.07374 -0.00014 0.00000 0.00643 0.00641 2.08016 A18 1.98072 0.00045 0.00000 -0.00447 -0.00447 1.97625 D1 -3.11168 -0.00007 0.00000 0.01180 0.01180 -3.09988 D2 -0.35281 0.00027 0.00000 0.02130 0.02131 -0.33150 D3 0.61632 -0.00009 0.00000 0.00998 0.00992 0.62624 D4 -2.90800 0.00025 0.00000 0.01947 0.01943 -2.88857 D5 3.02995 0.00006 0.00000 0.04300 0.04296 3.07292 D6 -0.76411 0.00101 0.00000 0.07489 0.07490 -0.68921 D7 0.26991 -0.00007 0.00000 0.03300 0.03296 0.30287 D8 2.75904 0.00089 0.00000 0.06489 0.06490 2.82394 D9 -3.04711 0.00008 0.00000 -0.02728 -0.02726 -3.07437 D10 -0.28509 0.00011 0.00000 -0.01774 -0.01773 -0.30282 D11 0.71114 0.00027 0.00000 -0.05166 -0.05168 0.65946 D12 -2.81003 0.00029 0.00000 -0.04212 -0.04215 -2.85218 D13 3.09193 0.00059 0.00000 0.00336 0.00335 3.09528 D14 -0.65628 0.00058 0.00000 0.00565 0.00563 -0.65066 D15 0.33016 0.00047 0.00000 -0.00573 -0.00573 0.32444 D16 2.86514 0.00046 0.00000 -0.00343 -0.00345 2.86169 Item Value Threshold Converged? Maximum Force 0.007532 0.000450 NO RMS Force 0.001453 0.000300 NO Maximum Displacement 0.100457 0.001800 NO RMS Displacement 0.034592 0.001200 NO Predicted change in Energy=-2.283662D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.364174 1.081791 -0.089679 2 1 0 -1.911657 1.034170 0.836118 3 1 0 -0.423489 1.591844 -0.002298 4 6 0 -2.068077 1.146184 -1.286322 5 6 0 -1.402830 1.159350 -2.508703 6 1 0 -3.099449 0.838504 -1.283723 7 1 0 -1.991942 1.144925 -3.410155 8 1 0 -0.496082 1.721832 -2.611087 9 6 0 -0.610923 -0.793536 -0.097867 10 1 0 -0.031419 -0.784533 0.809968 11 1 0 -1.531002 -1.334519 -0.004110 12 6 0 0.058794 -0.771234 -1.315650 13 6 0 -0.639323 -0.701402 -2.517297 14 1 0 1.089886 -0.462443 -1.313794 15 1 0 -0.083778 -0.642572 -3.437413 16 1 0 -1.567281 -1.233979 -2.615824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076618 0.000000 3 H 1.073628 1.796826 0.000000 4 C 1.389812 2.131141 2.133541 0.000000 5 C 2.420575 3.385617 2.725477 1.391741 0.000000 6 H 2.120403 2.437798 3.061100 1.076291 2.117082 7 H 3.379887 4.248476 3.777998 2.125198 1.076976 8 H 2.742396 3.789453 2.613034 2.134841 1.071943 9 C 2.020966 2.429968 2.394641 2.701525 3.202032 10 H 2.463486 2.616038 2.541783 3.502867 4.083261 11 H 2.423573 2.541961 3.128928 2.843661 3.536778 12 C 2.638473 3.431073 2.746202 2.863726 2.699420 13 C 3.098147 3.984524 3.410393 2.640116 2.011322 14 H 3.147304 3.983871 2.868871 3.544173 3.204941 15 H 3.977456 4.941221 4.111938 3.429910 2.418537 16 H 3.432994 4.144755 4.015477 2.771922 2.401363 6 7 8 9 10 6 H 0.000000 7 H 2.417061 0.000000 8 H 3.052817 1.791348 0.000000 9 C 3.203525 4.078737 3.557604 0.000000 10 H 4.053468 5.037449 4.266310 1.077065 0.000000 11 H 2.969758 4.238072 4.148334 1.071447 1.792751 12 C 3.544964 3.502017 2.863812 1.389969 2.127574 13 C 3.153607 2.456765 2.429276 2.421350 3.383364 14 H 4.386787 4.059066 2.994882 2.116803 2.423104 15 H 3.990769 2.614761 2.538349 3.384263 4.250075 16 H 2.901245 2.543714 3.143933 2.729234 3.781127 11 12 13 14 15 11 H 0.000000 12 C 2.136558 0.000000 13 C 2.740810 1.391473 0.000000 14 H 3.056934 1.076340 2.120302 0.000000 15 H 3.789567 2.130436 1.076431 2.433041 0.000000 16 H 2.613901 2.132769 1.074454 3.057954 1.795982 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272925 -1.503016 -0.260867 2 1 0 0.101972 -2.463100 0.195332 3 1 0 0.102826 -1.498975 -1.320928 4 6 0 1.238788 -0.662460 0.279645 5 6 0 1.459252 0.606869 -0.246798 6 1 0 1.560157 -0.845291 1.290436 7 1 0 2.172780 1.246188 0.245164 8 1 0 1.431653 0.750918 -1.308659 9 6 0 -1.462003 -0.604310 0.255520 10 1 0 -2.177285 -1.250056 -0.225576 11 1 0 -1.408039 -0.752243 1.315332 12 6 0 -1.239462 0.658895 -0.280020 13 6 0 -0.270455 1.503566 0.252664 14 1 0 -1.561934 0.837287 -1.291304 15 1 0 -0.098330 2.456830 -0.216766 16 1 0 -0.118059 1.521174 1.316110 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5826076 4.0394648 2.4723697 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6857315629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.618213981 A.U. after 14 cycles Convg = 0.4331D-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 -0.004834792 0.001497189 0.002958360 2 1 -0.000788249 0.001388351 -0.000607389 3 1 0.000629713 0.000014780 -0.001155048 4 6 -0.000123270 0.000009691 0.003412858 5 6 -0.004066921 -0.003064539 0.002308890 6 1 0.000153208 0.000224519 0.000656276 7 1 0.000065344 -0.000607533 0.000196899 8 1 0.004051601 -0.002173803 0.001738927 9 6 0.005330348 0.001178971 -0.003791090 10 1 -0.000003016 0.000744495 -0.000546985 11 1 -0.003548840 0.001265713 -0.001921756 12 6 0.000441769 -0.000521791 -0.000174423 13 6 0.002695661 0.001174497 -0.004452940 14 1 -0.000199176 -0.000170681 -0.000179954 15 1 0.001055315 -0.002017781 0.000428625 16 1 -0.000858694 0.001057922 0.001128747 ------------------------------------------------------------------- Cartesian Forces: Max 0.005330348 RMS 0.002079238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012440051 RMS 0.003711364 Search for a saddle point. Step number 13 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 Eigenvalues --- -0.10970 0.01248 0.01387 0.02153 0.02366 Eigenvalues --- 0.02425 0.02609 0.02803 0.02905 0.03682 Eigenvalues --- 0.04427 0.04613 0.05037 0.07879 0.09558 Eigenvalues --- 0.11287 0.11653 0.12256 0.12301 0.12396 Eigenvalues --- 0.12443 0.15421 0.15682 0.15994 0.19563 Eigenvalues --- 0.20819 0.24047 0.34492 0.36999 0.38716 Eigenvalues --- 0.39148 0.39359 0.40032 0.40278 0.40349 Eigenvalues --- 0.40386 0.40691 0.41389 0.47389 0.50197 Eigenvalues --- 0.58086 0.662001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00395 -0.01024 0.16228 -0.57095 0.12018 R6 R7 R8 R9 R10 1 0.06726 -0.16891 -0.00161 -0.13725 0.00241 R11 R12 R13 R14 R15 1 0.02152 0.58325 -0.05869 0.10914 -0.16165 R16 R17 R18 R19 R20 1 -0.00249 -0.01234 0.16815 -0.16862 0.00096 R21 R22 A1 A2 A3 1 0.00386 0.01454 -0.02953 -0.02276 -0.02407 A4 A5 A6 A7 A8 1 -0.05677 -0.00170 0.04432 0.06266 -0.02107 A9 A10 A11 A12 A13 1 0.04985 -0.03834 -0.05239 0.00789 0.04080 A14 A15 A16 A17 A18 1 -0.03972 0.00657 0.02928 0.02477 0.02686 D1 D2 D3 D4 D5 1 -0.01684 -0.04951 0.13479 0.10211 -0.09105 D6 D7 D8 D9 D10 1 0.08404 -0.04916 0.12593 -0.09810 -0.07425 D11 D12 D13 D14 D15 1 0.06693 0.09078 -0.04787 0.10503 -0.06231 D16 1 0.09058 RFO step: Lambda0=2.102075663D-05 Lambda=-2.45979896D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03904867 RMS(Int)= 0.00063079 Iteration 2 RMS(Cart)= 0.00095088 RMS(Int)= 0.00013541 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00013541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03451 -0.00018 0.00000 -0.00081 -0.00081 2.03370 R2 2.02886 0.00166 0.00000 -0.00006 0.00005 2.02891 R3 2.62636 0.00126 0.00000 -0.00088 -0.00088 2.62548 R4 3.81907 0.01244 0.00000 0.00202 0.00196 3.82104 R5 4.57989 -0.00008 0.00000 -0.04623 -0.04596 4.53393 R6 4.52522 -0.00220 0.00000 -0.00194 -0.00215 4.52306 R7 2.63001 0.00146 0.00000 -0.00229 -0.00225 2.62775 R8 2.03390 -0.00021 0.00000 -0.00057 -0.00057 2.03332 R9 5.37374 -0.01060 0.00000 -0.13371 -0.13367 5.24007 R10 2.03519 -0.00019 0.00000 -0.00159 -0.00159 2.03359 R11 2.02568 0.00584 0.00000 0.00532 0.00516 2.03084 R12 3.80085 0.01044 0.00000 -0.00506 -0.00496 3.79589 R13 4.53792 -0.00288 0.00000 -0.03045 -0.03084 4.50708 R14 5.41182 -0.01070 0.00000 -0.16740 -0.16753 5.24429 R15 4.59067 -0.00022 0.00000 -0.08871 -0.08835 4.50231 R16 2.03536 -0.00046 0.00000 -0.00193 -0.00193 2.03343 R17 2.02474 0.00565 0.00000 0.00491 0.00476 2.02950 R18 2.62666 -0.00088 0.00000 -0.00259 -0.00263 2.62403 R19 2.62950 0.00355 0.00000 -0.00052 -0.00048 2.62902 R20 2.03399 -0.00024 0.00000 -0.00057 -0.00057 2.03341 R21 2.03416 0.00007 0.00000 -0.00045 -0.00045 2.03371 R22 2.03042 0.00172 0.00000 0.00075 0.00096 2.03139 A1 1.97858 0.00137 0.00000 0.00783 0.00784 1.98642 A2 2.07703 -0.00092 0.00000 0.00123 0.00124 2.07827 A3 2.08498 -0.00218 0.00000 -0.00734 -0.00743 2.07755 A4 2.11131 0.00055 0.00000 -0.00616 -0.00613 2.10519 A5 2.06010 -0.00187 0.00000 0.00135 0.00132 2.06142 A6 2.05203 0.00057 0.00000 0.00975 0.00967 2.06170 A7 2.06414 -0.00132 0.00000 0.01155 0.01147 2.07561 A8 2.08655 0.00084 0.00000 -0.01170 -0.01155 2.07499 A9 1.97120 -0.00143 0.00000 0.01155 0.01145 1.98265 A10 1.97414 -0.00111 0.00000 0.00912 0.00912 1.98326 A11 2.07042 -0.00157 0.00000 0.00772 0.00772 2.07814 A12 2.09269 0.00038 0.00000 -0.01423 -0.01410 2.07859 A13 2.11259 0.00052 0.00000 -0.00607 -0.00613 2.10646 A14 2.05405 0.00030 0.00000 0.00873 0.00867 2.06272 A15 2.05750 -0.00156 0.00000 0.00186 0.00190 2.05939 A16 2.07371 -0.00132 0.00000 0.00051 0.00052 2.07423 A17 2.08016 -0.00185 0.00000 -0.01021 -0.01040 2.06976 A18 1.97625 0.00129 0.00000 0.01080 0.01082 1.98707 D1 -3.09988 -0.00045 0.00000 0.00230 0.00231 -3.09758 D2 -0.33150 -0.00258 0.00000 0.01924 0.01923 -0.31228 D3 0.62624 0.00233 0.00000 -0.00346 -0.00330 0.62294 D4 -2.88857 0.00020 0.00000 0.01349 0.01363 -2.87494 D5 3.07292 -0.00220 0.00000 0.02860 0.02860 3.10152 D6 -0.68921 -0.00600 0.00000 0.05232 0.05252 -0.63669 D7 0.30287 0.00042 0.00000 0.01344 0.01340 0.31627 D8 2.82394 -0.00338 0.00000 0.03717 0.03732 2.86125 D9 -3.07437 0.00220 0.00000 -0.02163 -0.02164 -3.09600 D10 -0.30282 -0.00037 0.00000 -0.00751 -0.00751 -0.31032 D11 0.65946 0.00680 0.00000 -0.02951 -0.02973 0.62972 D12 -2.85218 0.00423 0.00000 -0.01539 -0.01561 -2.86778 D13 3.09528 0.00098 0.00000 0.01082 0.01079 3.10607 D14 -0.65066 -0.00193 0.00000 0.01641 0.01610 -0.63456 D15 0.32444 0.00318 0.00000 -0.00473 -0.00470 0.31973 D16 2.86169 0.00027 0.00000 0.00086 0.00060 2.86229 Item Value Threshold Converged? Maximum Force 0.012440 0.000450 NO RMS Force 0.003711 0.000300 NO Maximum Displacement 0.105677 0.001800 NO RMS Displacement 0.038491 0.001200 NO Predicted change in Energy=-1.299917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.377875 1.097173 -0.066979 2 1 0 -1.924457 1.059705 0.859317 3 1 0 -0.438360 1.611878 0.004577 4 6 0 -2.080933 1.140418 -1.264527 5 6 0 -1.407987 1.136782 -2.481389 6 1 0 -3.115392 0.844490 -1.256074 7 1 0 -1.980370 1.133208 -3.392665 8 1 0 -0.475984 1.665911 -2.560839 9 6 0 -0.608877 -0.771950 -0.126347 10 1 0 -0.044492 -0.770066 0.789808 11 1 0 -1.543416 -1.296330 -0.055213 12 6 0 0.070565 -0.764273 -1.337317 13 6 0 -0.624603 -0.711891 -2.541265 14 1 0 1.104798 -0.467263 -1.337929 15 1 0 -0.067490 -0.673889 -3.461250 16 1 0 -1.557874 -1.239521 -2.619743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076188 0.000000 3 H 1.073653 1.801100 0.000000 4 C 1.389345 2.131129 2.128602 0.000000 5 C 2.414922 3.381271 2.710336 1.390548 0.000000 6 H 2.120556 2.437113 3.056898 1.075988 2.121806 7 H 3.380013 4.252985 3.761406 2.130526 1.076132 8 H 2.712233 3.763380 2.566260 2.128950 1.074672 9 C 2.022005 2.461147 2.393503 2.668249 3.134973 10 H 2.449200 2.624341 2.538775 3.466603 4.024415 11 H 2.399250 2.555867 3.111656 2.772924 3.438707 12 C 2.678940 3.483132 2.775929 2.874385 2.666276 13 C 3.156299 4.048719 3.451941 2.679927 2.008698 14 H 3.197881 4.041771 2.916589 3.569161 3.192891 15 H 4.046585 5.012083 4.168241 3.488733 2.456744 16 H 3.465421 4.186249 4.033714 2.788246 2.385042 6 7 8 9 10 6 H 0.000000 7 H 2.436525 0.000000 8 H 3.056733 1.799691 0.000000 9 C 3.189322 4.022369 3.447836 0.000000 10 H 4.027760 4.986297 4.164973 1.076046 0.000000 11 H 2.914840 4.151166 4.023984 1.073963 1.799385 12 C 3.570020 3.468606 2.775160 1.388578 2.130242 13 C 3.205942 2.442821 2.382522 2.415715 3.381709 14 H 4.420113 4.037538 2.923151 2.120719 2.437175 15 H 4.056844 2.632378 2.540132 3.379985 4.252209 16 H 2.937440 2.530959 3.100885 2.708550 3.759754 11 12 13 14 15 11 H 0.000000 12 C 2.128805 0.000000 13 C 2.714082 1.391220 0.000000 14 H 3.057082 1.076036 2.121011 0.000000 15 H 3.763892 2.130334 1.076194 2.434224 0.000000 16 H 2.565201 2.126568 1.074964 3.054383 1.802587 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112597 -1.090010 -0.261448 2 1 0 1.541554 -1.966960 0.191468 3 1 0 0.961956 -1.178811 -1.320765 4 6 0 1.402259 0.157924 0.276175 5 6 0 0.824314 1.307621 -0.250892 6 1 0 1.793252 0.200117 1.277721 7 1 0 1.038547 2.256133 0.210073 8 1 0 0.668424 1.370593 -1.312331 9 6 0 -0.828224 -1.306427 0.262847 10 1 0 -1.038291 -2.259311 -0.190759 11 1 0 -0.668237 -1.360419 1.323453 12 6 0 -1.400358 -0.161806 -0.276277 13 6 0 -1.109153 1.092861 0.249557 14 1 0 -1.789268 -0.211622 -1.278336 15 1 0 -1.543146 1.962767 -0.212078 16 1 0 -0.973401 1.186539 1.311792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5837576 4.0473003 2.4737780 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8144618815 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.619279644 A.U. after 14 cycles Convg = 0.6158D-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 -0.001869060 0.000608353 -0.002165396 2 1 0.000008876 -0.000221708 -0.000215051 3 1 0.000423044 -0.000011786 -0.000156464 4 6 -0.000212524 0.000138493 0.001590910 5 6 0.001389278 -0.000378360 -0.001706415 6 1 0.000089494 -0.000015000 0.000028847 7 1 -0.000279686 0.000467302 0.000157766 8 1 -0.000272771 0.000201395 0.000282336 9 6 0.001909331 -0.001354479 0.000137268 10 1 0.000414010 -0.000395108 -0.000207854 11 1 -0.000517513 0.000513080 -0.000412692 12 6 0.000747850 -0.000277531 0.001054167 13 6 -0.001765999 0.000159006 0.001656732 14 1 -0.000083046 0.000084727 0.000258951 15 1 -0.000312289 0.000366442 0.000024267 16 1 0.000331005 0.000115175 -0.000327372 ------------------------------------------------------------------- Cartesian Forces: Max 0.002165396 RMS 0.000812765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002794984 RMS 0.001047537 Search for a saddle point. Step number 14 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 Eigenvalues --- -0.13522 0.01062 0.01390 0.01922 0.02291 Eigenvalues --- 0.02417 0.02440 0.02609 0.02859 0.03705 Eigenvalues --- 0.04420 0.04565 0.05075 0.08384 0.10066 Eigenvalues --- 0.11464 0.11892 0.12303 0.12352 0.12429 Eigenvalues --- 0.12449 0.15519 0.15790 0.16076 0.19620 Eigenvalues --- 0.20827 0.24860 0.34339 0.37200 0.38815 Eigenvalues --- 0.39146 0.39411 0.40054 0.40290 0.40334 Eigenvalues --- 0.40385 0.40713 0.41385 0.47443 0.50162 Eigenvalues --- 0.58067 0.665951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00055 0.00663 -0.17612 0.59948 -0.07750 R6 R7 R8 R9 R10 1 0.00434 0.17174 0.00116 0.06246 -0.00148 R11 R12 R13 R14 R15 1 -0.02571 -0.58103 -0.00875 -0.10781 0.07284 R16 R17 R18 R19 R20 1 0.00010 0.01378 -0.18007 0.17156 -0.00063 R21 R22 A1 A2 A3 1 -0.00309 -0.00893 0.03442 0.03075 0.03005 A4 A5 A6 A7 A8 1 0.04831 0.00504 -0.03605 -0.05659 0.01836 A9 A10 A11 A12 A13 1 -0.03887 0.04948 0.05136 -0.00928 -0.03833 A14 A15 A16 A17 A18 1 0.03757 0.00080 -0.02991 -0.03438 -0.01937 D1 D2 D3 D4 D5 1 0.03293 0.07944 -0.15581 -0.10930 0.10158 D6 D7 D8 D9 D10 1 -0.04979 0.04688 -0.10449 0.08493 0.08562 D11 D12 D13 D14 D15 1 -0.10055 -0.09986 0.05760 -0.09731 0.04960 D16 1 -0.10531 RFO step: Lambda0=7.500808901D-05 Lambda=-1.86863043D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01068130 RMS(Int)= 0.00006334 Iteration 2 RMS(Cart)= 0.00007987 RMS(Int)= 0.00002287 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03370 -0.00018 0.00000 -0.00045 -0.00045 2.03325 R2 2.02891 0.00059 0.00000 0.00148 0.00146 2.03037 R3 2.62548 -0.00264 0.00000 0.00041 0.00040 2.62589 R4 3.82104 0.00136 0.00000 -0.00493 -0.00493 3.81610 R5 4.53393 -0.00211 0.00000 -0.02227 -0.02231 4.51161 R6 4.52306 -0.00043 0.00000 0.00119 0.00123 4.52430 R7 2.62775 0.00040 0.00000 -0.00261 -0.00261 2.62514 R8 2.03332 -0.00008 0.00000 -0.00040 -0.00040 2.03292 R9 5.24007 0.00279 0.00000 0.00103 0.00104 5.24111 R10 2.03359 0.00001 0.00000 -0.00005 -0.00005 2.03354 R11 2.03084 -0.00081 0.00000 -0.00174 -0.00172 2.02912 R12 3.79589 -0.00237 0.00000 0.02248 0.02248 3.81837 R13 4.50708 -0.00010 0.00000 0.00156 0.00160 4.50868 R14 5.24429 0.00207 0.00000 -0.00390 -0.00389 5.24040 R15 4.50231 0.00007 0.00000 -0.00244 -0.00248 4.49983 R16 2.03343 0.00004 0.00000 -0.00001 -0.00001 2.03342 R17 2.02950 0.00052 0.00000 0.00053 0.00055 2.03005 R18 2.62403 -0.00174 0.00000 0.00227 0.00227 2.62630 R19 2.62902 -0.00075 0.00000 -0.00423 -0.00424 2.62479 R20 2.03341 -0.00006 0.00000 -0.00042 -0.00042 2.03299 R21 2.03371 -0.00017 0.00000 -0.00020 -0.00020 2.03351 R22 2.03139 -0.00026 0.00000 -0.00075 -0.00078 2.03061 A1 1.98642 0.00022 0.00000 -0.00133 -0.00136 1.98506 A2 2.07827 -0.00001 0.00000 -0.00165 -0.00168 2.07660 A3 2.07755 -0.00024 0.00000 -0.00323 -0.00323 2.07431 A4 2.10519 -0.00113 0.00000 -0.00423 -0.00423 2.10095 A5 2.06142 0.00085 0.00000 0.00290 0.00290 2.06431 A6 2.06170 0.00047 0.00000 0.00156 0.00157 2.06326 A7 2.07561 0.00007 0.00000 0.00156 0.00154 2.07715 A8 2.07499 -0.00065 0.00000 0.00044 0.00039 2.07538 A9 1.98265 0.00085 0.00000 0.00528 0.00525 1.98790 A10 1.98326 0.00131 0.00000 0.00434 0.00434 1.98760 A11 2.07814 0.00018 0.00000 -0.00219 -0.00219 2.07594 A12 2.07859 -0.00140 0.00000 -0.00374 -0.00376 2.07483 A13 2.10646 -0.00211 0.00000 -0.00414 -0.00414 2.10232 A14 2.06272 0.00059 0.00000 -0.00056 -0.00055 2.06217 A15 2.05939 0.00157 0.00000 0.00493 0.00493 2.06432 A16 2.07423 0.00025 0.00000 0.00345 0.00340 2.07764 A17 2.06976 0.00030 0.00000 0.00635 0.00633 2.07609 A18 1.98707 -0.00034 0.00000 -0.00145 -0.00150 1.98557 D1 -3.09758 -0.00019 0.00000 -0.00448 -0.00447 -3.10205 D2 -0.31228 0.00050 0.00000 -0.00340 -0.00340 -0.31567 D3 0.62294 -0.00022 0.00000 0.00754 0.00751 0.63045 D4 -2.87494 0.00047 0.00000 0.00862 0.00858 -2.86635 D5 3.10152 0.00100 0.00000 0.00324 0.00323 3.10475 D6 -0.63669 0.00177 0.00000 0.01807 0.01805 -0.61864 D7 0.31627 0.00024 0.00000 0.00190 0.00189 0.31816 D8 2.86125 0.00101 0.00000 0.01672 0.01670 2.87796 D9 -3.09600 -0.00091 0.00000 -0.01026 -0.01026 -3.10626 D10 -0.31032 -0.00040 0.00000 -0.00849 -0.00849 -0.31881 D11 0.62972 -0.00149 0.00000 -0.00872 -0.00869 0.62103 D12 -2.86778 -0.00099 0.00000 -0.00695 -0.00692 -2.87470 D13 3.10607 -0.00025 0.00000 -0.00455 -0.00457 3.10151 D14 -0.63456 0.00001 0.00000 0.00978 0.00982 -0.62474 D15 0.31973 -0.00056 0.00000 -0.00523 -0.00525 0.31449 D16 2.86229 -0.00030 0.00000 0.00910 0.00914 2.87143 Item Value Threshold Converged? Maximum Force 0.002795 0.000450 NO RMS Force 0.001048 0.000300 NO Maximum Displacement 0.030926 0.001800 NO RMS Displacement 0.010699 0.001200 NO Predicted change in Energy=-5.605842D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.379251 1.090536 -0.075220 2 1 0 -1.924458 1.050623 0.851505 3 1 0 -0.443317 1.613385 -0.004185 4 6 0 -2.086052 1.140365 -1.270554 5 6 0 -1.412257 1.145221 -2.485364 6 1 0 -3.120310 0.844473 -1.263759 7 1 0 -1.982084 1.149573 -3.398204 8 1 0 -0.473395 1.661447 -2.556172 9 6 0 -0.601863 -0.772677 -0.120597 10 1 0 -0.034119 -0.779592 0.793447 11 1 0 -1.540208 -1.291378 -0.053658 12 6 0 0.076406 -0.766130 -1.333606 13 6 0 -0.624349 -0.714845 -2.531759 14 1 0 1.110861 -0.470709 -1.335159 15 1 0 -0.075589 -0.673157 -3.456468 16 1 0 -1.562758 -1.232753 -2.608082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075947 0.000000 3 H 1.074425 1.800746 0.000000 4 C 1.389559 2.130094 2.127443 0.000000 5 C 2.410990 3.377276 2.704490 1.389167 0.000000 6 H 2.122372 2.438627 3.056803 1.075774 2.121370 7 H 3.377739 4.251252 3.755302 2.130209 1.076104 8 H 2.702155 3.753792 2.552617 2.127205 1.073762 9 C 2.019394 2.453296 2.394155 2.680475 3.150745 10 H 2.461979 2.631813 2.555387 3.486655 4.044104 11 H 2.387444 2.540066 3.105361 2.773473 3.444790 12 C 2.673889 3.475451 2.774809 2.883560 2.682523 13 C 3.140679 4.031580 3.441229 2.677502 2.020594 14 H 3.197748 4.038454 2.920686 3.580500 3.209412 15 H 4.030259 4.994834 4.157133 3.479805 2.456873 16 H 3.441909 4.160934 4.016706 2.773897 2.385890 6 7 8 9 10 6 H 0.000000 7 H 2.438135 0.000000 8 H 3.056785 1.801991 0.000000 9 C 3.203837 4.042618 3.445793 0.000000 10 H 4.048983 5.008612 4.167924 1.076038 0.000000 11 H 2.919405 4.164071 4.014952 1.074255 1.802170 12 C 3.580212 3.488533 2.773099 1.389778 2.129965 13 C 3.204547 2.463783 2.381207 2.411960 3.377804 14 H 4.431435 4.055586 2.923496 2.121266 2.436669 15 H 4.047407 2.638269 2.533605 3.378595 4.251450 16 H 2.923703 2.544721 3.092862 2.706025 3.756660 11 12 13 14 15 11 H 0.000000 12 C 2.127814 0.000000 13 C 2.704103 1.388978 0.000000 14 H 3.056781 1.075813 2.121888 0.000000 15 H 3.755852 2.130326 1.076087 2.438975 0.000000 16 H 2.555196 2.128118 1.074553 3.057660 1.801272 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917321 -1.246844 -0.260166 2 1 0 1.197408 -2.182410 0.191420 3 1 0 0.759974 -1.308735 -1.321204 4 6 0 1.413813 -0.065034 0.276206 5 6 0 1.033951 1.161317 -0.254410 6 1 0 1.809250 -0.085920 1.276447 7 1 0 1.404711 2.063777 0.199576 8 1 0 0.872699 1.241378 -1.312971 9 6 0 -1.032213 -1.161218 0.259394 10 1 0 -1.403762 -2.064882 -0.191385 11 1 0 -0.873153 -1.237366 1.319075 12 6 0 -1.413501 0.063387 -0.275809 13 6 0 -0.919476 1.248102 0.254898 14 1 0 -1.809546 0.079044 -1.275948 15 1 0 -1.200365 2.181690 -0.200598 16 1 0 -0.756587 1.315166 1.314914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5951125 4.0291059 2.4702944 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7465522972 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.619291238 A.U. after 13 cycles Convg = 0.7993D-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 0.000152985 0.000075856 0.001049546 2 1 -0.000123103 0.000177215 0.000061512 3 1 -0.000046008 -0.000196073 -0.000082948 4 6 0.000756401 -0.000464460 -0.000415487 5 6 0.000287889 0.000439508 0.000512818 6 1 -0.000022149 0.000017372 0.000058569 7 1 0.000269543 -0.000406601 -0.000018348 8 1 -0.000172385 0.000902283 -0.000056579 9 6 -0.000402046 0.000545526 -0.000454105 10 1 -0.000225896 0.000300105 0.000086531 11 1 0.000272902 -0.000361309 0.000053036 12 6 -0.000619933 0.000299452 -0.000238071 13 6 -0.000654067 -0.000977711 -0.000673471 14 1 0.000016734 -0.000042346 -0.000110123 15 1 0.000022423 0.000008973 0.000081127 16 1 0.000486711 -0.000317788 0.000145993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001049546 RMS 0.000397596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001777155 RMS 0.000540414 Search for a saddle point. Step number 15 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 Eigenvalues --- -0.13783 -0.00061 0.01370 0.01464 0.02256 Eigenvalues --- 0.02431 0.02460 0.02722 0.02885 0.03724 Eigenvalues --- 0.04451 0.04810 0.05024 0.08586 0.11133 Eigenvalues --- 0.11517 0.11991 0.12307 0.12411 0.12431 Eigenvalues --- 0.13429 0.15516 0.15841 0.16044 0.19825 Eigenvalues --- 0.20821 0.28751 0.34768 0.37337 0.38885 Eigenvalues --- 0.39145 0.39451 0.40156 0.40334 0.40381 Eigenvalues --- 0.40385 0.40782 0.42106 0.47973 0.50564 Eigenvalues --- 0.58115 0.675931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00080 0.00638 -0.17991 0.61495 -0.05985 R6 R7 R8 R9 R10 1 0.03698 0.17261 0.00075 0.06975 -0.00010 R11 R12 R13 R14 R15 1 -0.02195 -0.56730 -0.03468 -0.05828 0.03541 R16 R17 R18 R19 R20 1 0.00020 0.01487 -0.18021 0.17083 -0.00063 R21 R22 A1 A2 A3 1 -0.00235 -0.00135 0.03181 0.03390 0.03271 A4 A5 A6 A7 A8 1 0.03752 0.01211 -0.03375 -0.05974 0.01463 A9 A10 A11 A12 A13 1 -0.03476 0.05281 0.04662 -0.00619 -0.03902 A14 A15 A16 A17 A18 1 0.03506 0.00472 -0.03117 -0.03777 -0.02055 D1 D2 D3 D4 D5 1 0.04070 0.08344 -0.14841 -0.10567 0.10668 D6 D7 D8 D9 D10 1 -0.05221 0.05484 -0.10406 0.08246 0.08613 D11 D12 D13 D14 D15 1 -0.10558 -0.10191 0.06217 -0.10935 0.05249 D16 1 -0.11903 RFO step: Lambda0=1.857543147D-10 Lambda=-7.24581134D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.126 Iteration 1 RMS(Cart)= 0.03214355 RMS(Int)= 0.00077655 Iteration 2 RMS(Cart)= 0.00087541 RMS(Int)= 0.00041910 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00041910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03325 0.00011 0.00000 -0.00069 -0.00069 2.03255 R2 2.03037 -0.00024 0.00000 0.00009 0.00000 2.03037 R3 2.62589 0.00081 0.00000 -0.00245 -0.00245 2.62343 R4 3.81610 -0.00030 0.00000 0.08845 0.08844 3.90454 R5 4.51161 0.00081 0.00000 -0.01793 -0.01809 4.49352 R6 4.52430 0.00019 0.00000 0.10880 0.10896 4.63326 R7 2.62514 0.00001 0.00000 -0.00489 -0.00489 2.62025 R8 2.03292 0.00002 0.00000 0.00038 0.00038 2.03329 R9 5.24111 -0.00112 0.00000 -0.10142 -0.10141 5.13970 R10 2.03354 -0.00013 0.00000 -0.00158 -0.00158 2.03196 R11 2.02912 -0.00028 0.00000 -0.00622 -0.00613 2.02298 R12 3.81837 -0.00067 0.00000 0.08839 0.08838 3.90675 R13 4.50868 0.00087 0.00000 0.04217 0.04234 4.55102 R14 5.24040 -0.00139 0.00000 -0.02559 -0.02556 5.21484 R15 4.49983 0.00178 0.00000 0.08448 0.08431 4.58413 R16 2.03342 -0.00005 0.00000 -0.00164 -0.00164 2.03177 R17 2.03005 -0.00018 0.00000 0.00076 0.00084 2.03088 R18 2.62630 0.00013 0.00000 -0.00371 -0.00371 2.62259 R19 2.62479 0.00026 0.00000 -0.00120 -0.00121 2.62357 R20 2.03299 0.00000 0.00000 0.00011 0.00011 2.03310 R21 2.03351 -0.00006 0.00000 -0.00097 -0.00097 2.03253 R22 2.03061 -0.00075 0.00000 -0.00639 -0.00648 2.02413 A1 1.98506 0.00006 0.00000 0.00897 0.00896 1.99402 A2 2.07660 -0.00011 0.00000 0.00047 0.00046 2.07706 A3 2.07431 0.00010 0.00000 -0.01049 -0.01042 2.06390 A4 2.10095 0.00119 0.00000 0.00691 0.00680 2.10775 A5 2.06431 -0.00080 0.00000 -0.00220 -0.00232 2.06199 A6 2.06326 -0.00040 0.00000 0.00326 0.00319 2.06645 A7 2.07715 0.00004 0.00000 0.01357 0.01305 2.09019 A8 2.07538 0.00056 0.00000 0.00757 0.00695 2.08233 A9 1.98790 -0.00053 0.00000 0.00931 0.00871 1.99661 A10 1.98760 -0.00046 0.00000 0.02060 0.01972 2.00732 A11 2.07594 0.00009 0.00000 0.02025 0.01947 2.09542 A12 2.07483 0.00029 0.00000 -0.00242 -0.00328 2.07155 A13 2.10232 0.00061 0.00000 0.00453 0.00436 2.10668 A14 2.06217 -0.00012 0.00000 0.00485 0.00471 2.06688 A15 2.06432 -0.00057 0.00000 0.00099 0.00080 2.06511 A16 2.07764 -0.00002 0.00000 0.01618 0.01482 2.09246 A17 2.07609 -0.00002 0.00000 0.01579 0.01452 2.09060 A18 1.98557 0.00012 0.00000 0.01651 0.01500 2.00057 D1 -3.10205 -0.00011 0.00000 -0.03711 -0.03710 -3.13915 D2 -0.31567 -0.00024 0.00000 -0.01153 -0.01153 -0.32721 D3 0.63045 -0.00020 0.00000 -0.03815 -0.03825 0.59220 D4 -2.86635 -0.00033 0.00000 -0.01256 -0.01269 -2.87904 D5 3.10475 -0.00059 0.00000 0.01358 0.01348 3.11823 D6 -0.61864 -0.00063 0.00000 0.07287 0.07291 -0.54573 D7 0.31816 -0.00038 0.00000 -0.01090 -0.01105 0.30711 D8 2.87796 -0.00042 0.00000 0.04839 0.04838 2.92634 D9 -3.10626 0.00055 0.00000 -0.02792 -0.02777 -3.13403 D10 -0.31881 0.00020 0.00000 0.00484 0.00505 -0.31376 D11 0.62103 0.00083 0.00000 -0.10506 -0.10516 0.51588 D12 -2.87470 0.00048 0.00000 -0.07230 -0.07233 -2.94704 D13 3.10151 -0.00012 0.00000 -0.00973 -0.01002 3.09148 D14 -0.62474 0.00006 0.00000 0.08493 0.08535 -0.53938 D15 0.31449 0.00015 0.00000 -0.04330 -0.04359 0.27090 D16 2.87143 0.00033 0.00000 0.05137 0.05179 2.92321 Item Value Threshold Converged? Maximum Force 0.001777 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.088083 0.001800 NO RMS Displacement 0.031918 0.001200 NO Predicted change in Energy=-1.156361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390407 1.110342 -0.060898 2 1 0 -1.946807 1.077163 0.858990 3 1 0 -0.466224 1.654722 0.001777 4 6 0 -2.080911 1.124254 -1.265172 5 6 0 -1.400318 1.163858 -2.472576 6 1 0 -3.106184 0.797862 -1.266122 7 1 0 -1.950804 1.152323 -3.396173 8 1 0 -0.457144 1.667396 -2.526212 9 6 0 -0.584084 -0.790893 -0.126551 10 1 0 -0.025356 -0.795484 0.792029 11 1 0 -1.548483 -1.262232 -0.074133 12 6 0 0.080822 -0.767636 -1.344496 13 6 0 -0.627321 -0.752415 -2.538556 14 1 0 1.112497 -0.462788 -1.358975 15 1 0 -0.099907 -0.687751 -3.473706 16 1 0 -1.582116 -1.234339 -2.597060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075582 0.000000 3 H 1.074426 1.805689 0.000000 4 C 1.388260 2.128912 2.119851 0.000000 5 C 2.412292 3.377203 2.689963 1.386578 0.000000 6 H 2.119929 2.436855 3.051420 1.075973 2.121194 7 H 3.382287 4.255828 3.741984 2.135153 1.075267 8 H 2.694264 3.745272 2.528037 2.126462 1.070516 9 C 2.066194 2.513551 2.451813 2.684164 3.160874 10 H 2.494599 2.683890 2.611967 3.484649 4.048110 11 H 2.377871 2.549932 3.112180 2.719810 3.414732 12 C 2.709048 3.517089 2.824806 2.873783 2.682724 13 C 3.192327 4.078201 3.503363 2.693755 2.067361 14 H 3.228664 4.080461 2.971171 3.567262 3.193794 15 H 4.067651 5.029733 4.207179 3.476401 2.474224 16 H 3.459248 4.173766 4.042999 2.754212 2.408297 6 7 8 9 10 6 H 0.000000 7 H 2.449012 0.000000 8 H 3.059629 1.803650 0.000000 9 C 3.191199 4.041589 3.437684 0.000000 10 H 4.033143 5.004232 4.154870 1.075169 0.000000 11 H 2.844513 4.126485 3.973214 1.074697 1.813286 12 C 3.551610 3.467438 2.759573 1.387815 2.139343 13 C 3.188606 2.472881 2.425820 2.412700 3.384821 14 H 4.403990 4.017782 2.892040 2.122478 2.456057 15 H 4.014745 2.611074 2.563608 3.383565 4.267747 16 H 2.867755 2.543750 3.112981 2.701135 3.755266 11 12 13 14 15 11 H 0.000000 12 C 2.124401 0.000000 13 C 2.679894 1.388336 0.000000 14 H 3.061167 1.075871 2.121854 0.000000 15 H 3.739718 2.138359 1.075571 2.447983 0.000000 16 H 2.523305 2.133563 1.071124 3.064162 1.806712 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.162583 1.065977 0.250343 2 1 0 1.616464 1.924488 -0.212069 3 1 0 1.052242 1.145519 1.316124 4 6 0 1.388471 -0.190556 -0.294970 5 6 0 0.819167 -1.321666 0.269904 6 1 0 1.740613 -0.247421 -1.310095 7 1 0 0.987351 -2.284449 -0.178383 8 1 0 0.646491 -1.349724 1.326029 9 6 0 -0.824825 1.327369 -0.250701 10 1 0 -1.011424 2.288103 0.194447 11 1 0 -0.614369 1.347972 -1.304389 12 6 0 -1.399393 0.186486 0.291784 13 6 0 -1.160331 -1.061836 -0.266804 14 1 0 -1.774813 0.231559 1.299020 15 1 0 -1.574663 -1.942312 0.191392 16 1 0 -0.981925 -1.148374 -1.319414 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5789548 3.9646504 2.4517009 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0394880985 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.618273762 A.U. after 14 cycles Convg = 0.2223D-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 0.000909564 -0.000430535 -0.003367629 2 1 0.000867961 -0.001936330 0.000396654 3 1 0.000816807 -0.001704746 0.001018811 4 6 -0.000077945 0.003595062 -0.001479100 5 6 -0.003706573 -0.005044977 0.000983699 6 1 -0.000160427 0.000662946 -0.000534004 7 1 -0.000579637 0.000852022 0.000293874 8 1 0.001643757 0.001757988 -0.000076047 9 6 -0.004489590 0.006989344 -0.000960559 10 1 -0.000123536 -0.000370457 -0.000400069 11 1 0.003000530 -0.003625253 0.001515272 12 6 -0.000813099 -0.004106976 -0.001453927 13 6 0.002447990 0.008661692 0.003406201 14 1 -0.000011741 -0.000912974 -0.000057355 15 1 0.000509377 -0.001682958 0.000621492 16 1 -0.000233439 -0.002703847 0.000092686 ------------------------------------------------------------------- Cartesian Forces: Max 0.008661692 RMS 0.002513437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004901685 RMS 0.001788171 Search for a saddle point. Step number 16 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 13 14 15 16 Eigenvalues --- -0.13933 0.00416 0.01387 0.01679 0.02385 Eigenvalues --- 0.02422 0.02471 0.02783 0.02969 0.03670 Eigenvalues --- 0.04470 0.04873 0.05430 0.09130 0.11298 Eigenvalues --- 0.11670 0.12219 0.12336 0.12447 0.12505 Eigenvalues --- 0.13499 0.15684 0.15964 0.16150 0.19834 Eigenvalues --- 0.20852 0.28906 0.34775 0.37477 0.38951 Eigenvalues --- 0.39145 0.39480 0.40158 0.40335 0.40384 Eigenvalues --- 0.40387 0.40862 0.42197 0.48024 0.50736 Eigenvalues --- 0.58127 0.679721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00060 -0.00449 0.17847 -0.57365 0.07217 R6 R7 R8 R9 R10 1 0.00856 -0.17431 -0.00052 -0.08878 -0.00020 R11 R12 R13 R14 R15 1 0.02186 0.59990 0.05223 0.08616 0.01285 R16 R17 R18 R19 R20 1 -0.00076 -0.01583 0.17841 -0.17117 0.00064 R21 R22 A1 A2 A3 1 0.00194 0.00065 -0.03115 -0.03384 -0.03637 A4 A5 A6 A7 A8 1 -0.03485 -0.01221 0.03358 0.05912 -0.01445 A9 A10 A11 A12 A13 1 0.03292 -0.04360 -0.03828 0.01194 0.04235 A14 A15 A16 A17 A18 1 -0.03509 -0.00569 0.02915 0.03582 0.01830 D1 D2 D3 D4 D5 1 -0.05055 -0.08992 0.14192 0.10255 -0.10590 D6 D7 D8 D9 D10 1 0.06806 -0.05796 0.11600 -0.08884 -0.08471 D11 D12 D13 D14 D15 1 0.07494 0.07907 -0.06613 0.13018 -0.06496 D16 1 0.13136 RFO step: Lambda0=1.112021180D-04 Lambda=-2.00817987D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02773586 RMS(Int)= 0.00067674 Iteration 2 RMS(Cart)= 0.00077914 RMS(Int)= 0.00038116 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00038116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03255 -0.00005 0.00000 0.00083 0.00083 2.03338 R2 2.03037 0.00116 0.00000 0.00071 0.00062 2.03099 R3 2.62343 -0.00114 0.00000 0.00162 0.00161 2.62504 R4 3.90454 -0.00490 0.00000 -0.07384 -0.07385 3.83069 R5 4.49352 0.00199 0.00000 0.02746 0.02728 4.52081 R6 4.63326 -0.00229 0.00000 -0.10020 -0.10004 4.53322 R7 2.62025 -0.00280 0.00000 0.00440 0.00439 2.62465 R8 2.03329 -0.00005 0.00000 -0.00017 -0.00017 2.03312 R9 5.13970 0.00248 0.00000 0.09496 0.09497 5.23467 R10 2.03196 0.00004 0.00000 0.00122 0.00122 2.03318 R11 2.02298 0.00358 0.00000 0.00700 0.00709 2.03008 R12 3.90675 0.00204 0.00000 -0.07488 -0.07490 3.83185 R13 4.55102 -0.00036 0.00000 -0.02179 -0.02162 4.52940 R14 5.21484 0.00336 0.00000 0.03657 0.03659 5.25143 R15 4.58413 -0.00413 0.00000 -0.05349 -0.05367 4.53047 R16 2.03177 -0.00040 0.00000 0.00130 0.00130 2.03307 R17 2.03088 -0.00259 0.00000 -0.00135 -0.00126 2.02963 R18 2.62259 -0.00098 0.00000 0.00209 0.00209 2.62468 R19 2.62357 -0.00439 0.00000 0.00109 0.00108 2.62466 R20 2.03310 -0.00027 0.00000 -0.00010 -0.00010 2.03300 R21 2.03253 -0.00039 0.00000 0.00055 0.00055 2.03309 R22 2.02413 0.00161 0.00000 0.00547 0.00538 2.02951 A1 1.99402 -0.00101 0.00000 -0.00694 -0.00698 1.98704 A2 2.07706 0.00105 0.00000 0.00174 0.00170 2.07876 A3 2.06390 0.00121 0.00000 0.01191 0.01196 2.07586 A4 2.10775 -0.00232 0.00000 -0.00388 -0.00396 2.10379 A5 2.06199 0.00177 0.00000 0.00103 0.00094 2.06292 A6 2.06645 0.00032 0.00000 -0.00355 -0.00359 2.06286 A7 2.09019 -0.00005 0.00000 -0.01160 -0.01209 2.07811 A8 2.08233 -0.00252 0.00000 -0.00663 -0.00722 2.07512 A9 1.99661 0.00136 0.00000 -0.00824 -0.00880 1.98781 A10 2.00732 -0.00036 0.00000 -0.01791 -0.01862 1.98870 A11 2.09542 -0.00051 0.00000 -0.01588 -0.01648 2.07893 A12 2.07155 0.00050 0.00000 0.00380 0.00311 2.07465 A13 2.10668 -0.00044 0.00000 -0.00325 -0.00339 2.10329 A14 2.06688 0.00026 0.00000 -0.00353 -0.00364 2.06323 A15 2.06511 0.00023 0.00000 -0.00170 -0.00186 2.06325 A16 2.09246 -0.00097 0.00000 -0.01331 -0.01454 2.07792 A17 2.09060 -0.00130 0.00000 -0.01436 -0.01550 2.07510 A18 2.00057 0.00053 0.00000 -0.01113 -0.01257 1.98800 D1 -3.13915 0.00233 0.00000 0.03581 0.03582 -3.10333 D2 -0.32721 0.00161 0.00000 0.01346 0.01347 -0.31374 D3 0.59220 0.00043 0.00000 0.02602 0.02589 0.61809 D4 -2.87904 -0.00029 0.00000 0.00367 0.00354 -2.87551 D5 3.11823 0.00083 0.00000 -0.01305 -0.01316 3.10507 D6 -0.54573 -0.00134 0.00000 -0.07156 -0.07152 -0.61724 D7 0.30711 0.00128 0.00000 0.00851 0.00836 0.31547 D8 2.92634 -0.00088 0.00000 -0.05000 -0.05000 2.87634 D9 -3.13403 -0.00037 0.00000 0.02593 0.02607 -3.10796 D10 -0.31376 -0.00015 0.00000 -0.00409 -0.00391 -0.31766 D11 0.51588 0.00052 0.00000 0.09594 0.09587 0.61174 D12 -2.94704 0.00074 0.00000 0.06592 0.06589 -2.88114 D13 3.09148 0.00170 0.00000 0.01236 0.01204 3.10352 D14 -0.53938 -0.00216 0.00000 -0.07981 -0.07935 -0.61873 D15 0.27090 0.00147 0.00000 0.04267 0.04233 0.31323 D16 2.92321 -0.00239 0.00000 -0.04950 -0.04905 2.87416 Item Value Threshold Converged? Maximum Force 0.004902 0.000450 NO RMS Force 0.001788 0.000300 NO Maximum Displacement 0.076613 0.001800 NO RMS Displacement 0.028057 0.001200 NO Predicted change in Energy=-1.020287D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.381301 1.095995 -0.071754 2 1 0 -1.927787 1.053802 0.854200 3 1 0 -0.443562 1.616123 0.000412 4 6 0 -2.083642 1.139565 -1.269440 5 6 0 -1.408820 1.148753 -2.483352 6 1 0 -3.116501 0.838404 -1.264320 7 1 0 -1.976775 1.148446 -3.397147 8 1 0 -0.472800 1.671317 -2.552989 9 6 0 -0.601373 -0.774371 -0.123018 10 1 0 -0.035408 -0.777977 0.791934 11 1 0 -1.540669 -1.290952 -0.056573 12 6 0 0.075082 -0.766176 -1.336048 13 6 0 -0.626090 -0.721122 -2.534127 14 1 0 1.108623 -0.467571 -1.340040 15 1 0 -0.078077 -0.679929 -3.459040 16 1 0 -1.563646 -1.239925 -2.606534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076019 0.000000 3 H 1.074753 1.802243 0.000000 4 C 1.389113 2.131078 2.128261 0.000000 5 C 2.412332 3.378993 2.705410 1.388903 0.000000 6 H 2.121199 2.438763 3.057613 1.075882 2.120975 7 H 3.378694 4.252682 3.756709 2.130407 1.075915 8 H 2.704236 3.755961 2.554164 2.127221 1.074270 9 C 2.027113 2.461005 2.398875 2.678537 3.149850 10 H 2.463566 2.634461 2.554371 3.481594 4.040551 11 H 2.392309 2.545041 3.107728 2.770068 3.443661 12 C 2.680891 3.481521 2.780372 2.880343 2.680527 13 C 3.152069 4.040485 3.452523 2.680680 2.027726 14 H 3.202032 4.043395 2.923674 3.574693 3.202684 15 H 4.040546 5.003128 4.168123 3.482413 2.463112 16 H 3.451794 4.167788 4.025887 2.778523 2.396857 6 7 8 9 10 6 H 0.000000 7 H 2.438043 0.000000 8 H 3.056725 1.802203 0.000000 9 C 3.198356 4.038425 3.450026 0.000000 10 H 4.041535 5.002840 4.168796 1.075857 0.000000 11 H 2.911367 4.159361 4.018392 1.074033 1.802475 12 C 3.572958 3.481957 2.778937 1.388921 2.130882 13 C 3.201043 2.462608 2.397419 2.411823 3.378583 14 H 4.423006 4.045106 2.923523 2.121168 2.439359 15 H 4.044027 2.636635 2.550509 3.378136 4.252319 16 H 2.921018 2.549522 3.109364 2.703805 3.754796 11 12 13 14 15 11 H 0.000000 12 C 2.126757 0.000000 13 C 2.701746 1.388908 0.000000 14 H 3.056794 1.075820 2.121170 0.000000 15 H 3.753573 2.130256 1.075863 2.437933 0.000000 16 H 2.550575 2.126970 1.073969 3.056397 1.802020 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993518 -1.196030 0.257704 2 1 0 -1.323834 -2.113148 -0.197931 3 1 0 -0.840380 -1.268614 1.319012 4 6 0 -1.412276 0.014522 -0.279735 5 6 0 -0.967838 1.216166 0.256530 6 1 0 -1.799731 0.018236 -1.283422 7 1 0 -1.280155 2.139309 -0.199384 8 1 0 -0.812722 1.285401 1.317285 9 6 0 0.966927 -1.215704 -0.257518 10 1 0 1.281104 -2.140090 0.194446 11 1 0 0.805182 -1.281510 -1.317261 12 6 0 1.413113 -0.015001 0.279446 13 6 0 0.993898 1.195968 -0.256165 14 1 0 1.802972 -0.019933 1.282129 15 1 0 1.325900 2.111989 0.200082 16 1 0 0.839827 1.268830 -1.316524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898188 4.0204891 2.4675730 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6247730155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.619310114 A.U. after 12 cycles Convg = 0.5622D-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 0.000427927 -0.000406670 -0.000086280 2 1 -0.000038567 0.000044815 -0.000119621 3 1 -0.000363689 -0.000222079 -0.000095068 4 6 0.000176540 0.000257727 0.000126853 5 6 0.000138161 -0.000485993 0.000066366 6 1 -0.000001456 0.000094392 0.000018846 7 1 0.000023338 -0.000035445 0.000001606 8 1 -0.000079192 -0.000015312 -0.000033366 9 6 -0.000222987 0.000682642 -0.000157553 10 1 -0.000031763 0.000098355 0.000019076 11 1 0.000160981 -0.000424194 0.000149676 12 6 -0.000135448 -0.000099051 0.000065354 13 6 0.000031243 0.000688373 0.000148853 14 1 0.000040760 -0.000124917 0.000010499 15 1 -0.000023675 0.000026000 -0.000048963 16 1 -0.000102172 -0.000078643 -0.000066278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688373 RMS 0.000219266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000481230 RMS 0.000128410 Search for a saddle point. Step number 17 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 Eigenvalues --- -0.13862 0.00948 0.01294 0.01636 0.02414 Eigenvalues --- 0.02456 0.02487 0.02888 0.02993 0.03795 Eigenvalues --- 0.04465 0.04854 0.05532 0.09071 0.11247 Eigenvalues --- 0.11628 0.12027 0.12314 0.12429 0.12528 Eigenvalues --- 0.13557 0.15641 0.15871 0.16121 0.19831 Eigenvalues --- 0.20846 0.29045 0.34844 0.37373 0.38922 Eigenvalues --- 0.39148 0.39465 0.40166 0.40336 0.40388 Eigenvalues --- 0.40394 0.40930 0.42358 0.48018 0.50838 Eigenvalues --- 0.58146 0.682391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00072 -0.00595 0.17853 -0.57403 0.06351 R6 R7 R8 R9 R10 1 -0.00158 -0.17269 -0.00043 -0.07689 -0.00036 R11 R12 R13 R14 R15 1 0.01997 0.60085 0.05719 0.08173 0.02056 R16 R17 R18 R19 R20 1 -0.00048 -0.01404 0.17812 -0.16930 0.00076 R21 R22 A1 A2 A3 1 0.00197 -0.00132 -0.02763 -0.03384 -0.03699 A4 A5 A6 A7 A8 1 -0.03158 -0.01473 0.03231 0.06166 -0.00892 A9 A10 A11 A12 A13 1 0.03429 -0.04715 -0.04000 0.00736 0.04187 A14 A15 A16 A17 A18 1 -0.03443 -0.00603 0.03661 0.04383 0.02502 D1 D2 D3 D4 D5 1 -0.05630 -0.09405 0.13575 0.09800 -0.10999 D6 D7 D8 D9 D10 1 0.06240 -0.06298 0.10941 -0.08476 -0.08186 D11 D12 D13 D14 D15 1 0.07908 0.08198 -0.06846 0.13512 -0.06577 D16 1 0.13781 RFO step: Lambda0=5.906178338D-09 Lambda=-3.56667236D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00675753 RMS(Int)= 0.00003041 Iteration 2 RMS(Cart)= 0.00003593 RMS(Int)= 0.00000913 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 -0.00009 0.00000 -0.00007 -0.00007 2.03331 R2 2.03099 -0.00034 0.00000 -0.00130 -0.00131 2.02968 R3 2.62504 -0.00032 0.00000 0.00049 0.00049 2.62553 R4 3.83069 -0.00048 0.00000 -0.01952 -0.01952 3.81117 R5 4.52081 0.00018 0.00000 -0.00422 -0.00423 4.51658 R6 4.53322 -0.00017 0.00000 -0.01999 -0.01998 4.51323 R7 2.62465 -0.00008 0.00000 0.00115 0.00115 2.62580 R8 2.03312 -0.00002 0.00000 -0.00007 -0.00007 2.03306 R9 5.23467 0.00017 0.00000 0.01982 0.01982 5.25449 R10 2.03318 -0.00001 0.00000 0.00021 0.00021 2.03339 R11 2.03008 -0.00001 0.00000 -0.00051 -0.00051 2.02957 R12 3.83185 -0.00038 0.00000 -0.01812 -0.01812 3.81372 R13 4.52940 -0.00002 0.00000 -0.01126 -0.01126 4.51815 R14 5.25143 0.00003 0.00000 -0.01018 -0.01018 5.24125 R15 4.53047 -0.00013 0.00000 -0.01276 -0.01277 4.51769 R16 2.03307 0.00000 0.00000 0.00040 0.00040 2.03348 R17 2.02963 -0.00007 0.00000 0.00061 0.00062 2.03024 R18 2.62468 -0.00010 0.00000 0.00096 0.00096 2.62564 R19 2.62466 -0.00004 0.00000 0.00106 0.00105 2.62571 R20 2.03300 0.00000 0.00000 0.00008 0.00008 2.03308 R21 2.03309 0.00003 0.00000 0.00039 0.00039 2.03348 R22 2.02951 0.00014 0.00000 0.00054 0.00054 2.03005 A1 1.98704 0.00010 0.00000 -0.00062 -0.00066 1.98638 A2 2.07876 -0.00010 0.00000 -0.00320 -0.00322 2.07553 A3 2.07586 -0.00011 0.00000 -0.00311 -0.00313 2.07272 A4 2.10379 0.00003 0.00000 -0.00047 -0.00047 2.10332 A5 2.06292 -0.00004 0.00000 -0.00035 -0.00036 2.06257 A6 2.06286 0.00001 0.00000 -0.00018 -0.00018 2.06269 A7 2.07811 0.00002 0.00000 -0.00115 -0.00115 2.07695 A8 2.07512 -0.00003 0.00000 0.00026 0.00025 2.07537 A9 1.98781 -0.00002 0.00000 -0.00187 -0.00187 1.98593 A10 1.98870 -0.00006 0.00000 -0.00330 -0.00332 1.98537 A11 2.07893 0.00003 0.00000 -0.00219 -0.00221 2.07673 A12 2.07465 0.00002 0.00000 0.00011 0.00009 2.07474 A13 2.10329 0.00004 0.00000 -0.00044 -0.00045 2.10284 A14 2.06323 -0.00002 0.00000 -0.00052 -0.00052 2.06271 A15 2.06325 -0.00003 0.00000 -0.00057 -0.00057 2.06268 A16 2.07792 0.00004 0.00000 -0.00033 -0.00033 2.07759 A17 2.07510 0.00003 0.00000 0.00119 0.00119 2.07629 A18 1.98800 -0.00006 0.00000 -0.00243 -0.00244 1.98557 D1 -3.10333 -0.00006 0.00000 -0.00139 -0.00138 -3.10471 D2 -0.31374 -0.00006 0.00000 -0.00459 -0.00459 -0.31832 D3 0.61809 0.00011 0.00000 0.01170 0.01168 0.62977 D4 -2.87551 0.00011 0.00000 0.00849 0.00848 -2.86703 D5 3.10507 -0.00004 0.00000 -0.00389 -0.00389 3.10118 D6 -0.61724 -0.00010 0.00000 -0.00962 -0.00962 -0.62687 D7 0.31547 -0.00003 0.00000 -0.00065 -0.00065 0.31481 D8 2.87634 -0.00009 0.00000 -0.00638 -0.00638 2.86995 D9 -3.10796 0.00012 0.00000 0.00796 0.00796 -3.10000 D10 -0.31766 0.00008 0.00000 0.00298 0.00299 -0.31467 D11 0.61174 0.00015 0.00000 0.01906 0.01906 0.63080 D12 -2.88114 0.00012 0.00000 0.01409 0.01409 -2.86706 D13 3.10352 -0.00005 0.00000 -0.00307 -0.00307 3.10045 D14 -0.61873 -0.00005 0.00000 -0.00678 -0.00677 -0.62550 D15 0.31323 -0.00002 0.00000 0.00189 0.00189 0.31512 D16 2.87416 -0.00002 0.00000 -0.00181 -0.00181 2.87235 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.018193 0.001800 NO RMS Displacement 0.006753 0.001200 NO Predicted change in Energy=-1.788970D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.382616 1.088397 -0.071373 2 1 0 -1.934110 1.050689 0.851755 3 1 0 -0.446814 1.610186 0.003585 4 6 0 -2.082479 1.139879 -1.270495 5 6 0 -1.404494 1.145325 -2.483363 6 1 0 -3.116988 0.844528 -1.267988 7 1 0 -1.971425 1.147648 -3.397919 8 1 0 -0.468493 1.667418 -2.552623 9 6 0 -0.600473 -0.769859 -0.121926 10 1 0 -0.030625 -0.768350 0.790870 11 1 0 -1.533864 -1.296774 -0.048512 12 6 0 0.073888 -0.765686 -1.336722 13 6 0 -0.630210 -0.717691 -2.533618 14 1 0 1.107643 -0.467712 -1.343029 15 1 0 -0.083816 -0.676822 -3.459743 16 1 0 -1.567870 -1.236795 -2.606734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075980 0.000000 3 H 1.074061 1.801244 0.000000 4 C 1.389371 2.129299 2.125999 0.000000 5 C 2.412760 3.378233 2.705209 1.389511 0.000000 6 H 2.121181 2.436188 3.054990 1.075847 2.121379 7 H 3.378775 4.250944 3.756144 2.130335 1.076025 8 H 2.706933 3.757416 2.556941 2.127699 1.074001 9 C 2.016784 2.457852 2.388300 2.676313 3.144959 10 H 2.453335 2.633603 2.539776 3.478601 4.033642 11 H 2.390071 2.545831 3.103999 2.780557 3.450954 12 C 2.675843 3.481480 2.777107 2.878451 2.674390 13 C 3.144951 4.035848 3.448194 2.674908 2.018135 14 H 3.199996 4.046588 2.923588 3.573022 3.195791 15 H 4.035336 4.999690 4.166151 3.476761 2.453106 16 H 3.445126 4.162674 4.021919 2.774695 2.390901 6 7 8 9 10 6 H 0.000000 7 H 2.437376 0.000000 8 H 3.056462 1.800970 0.000000 9 C 3.201961 4.035899 3.444710 0.000000 10 H 4.045480 4.998370 4.159764 1.076069 0.000000 11 H 2.928921 4.169555 4.023931 1.074359 1.800978 12 C 3.574801 3.477454 2.773552 1.389428 2.130159 13 C 3.197876 2.454662 2.390661 2.412440 3.378503 14 H 4.424377 4.038889 2.916522 2.121331 2.437121 15 H 4.039608 2.625944 2.542893 3.378848 4.251931 16 H 2.919574 2.544484 3.105803 2.707057 3.758493 11 12 13 14 15 11 H 0.000000 12 C 2.127535 0.000000 13 C 2.706969 1.389466 0.000000 14 H 3.056252 1.075862 2.121349 0.000000 15 H 3.758122 2.130724 1.076069 2.437987 0.000000 16 H 2.559151 2.128436 1.074254 3.057255 1.801003 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976812 1.205711 -0.254193 2 1 0 -1.305650 2.123139 0.201795 3 1 0 -0.824075 1.279051 -1.314806 4 6 0 -1.412436 -0.002169 0.276475 5 6 0 -0.973713 -1.207043 -0.258821 6 1 0 -1.806864 -0.004502 1.277409 7 1 0 -1.296790 -2.127790 0.194694 8 1 0 -0.817415 -1.277878 -1.319024 9 6 0 0.974724 1.207642 0.254652 10 1 0 1.296577 2.126572 -0.203499 11 1 0 0.823733 1.282772 1.315692 12 6 0 1.412304 0.000829 -0.276982 13 6 0 0.976816 -1.204793 0.259155 14 1 0 1.804288 -0.000708 -1.278893 15 1 0 1.300123 -2.125348 -0.194688 16 1 0 0.820772 -1.276374 1.319602 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906537 4.0396553 2.4733177 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8160269896 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.619317175 A.U. after 14 cycles Convg = 0.3906D-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 0.000177882 0.000450470 -0.000091803 2 1 0.000114056 -0.000220510 0.000103518 3 1 0.000165268 0.000088951 0.000156059 4 6 -0.000139494 -0.000129996 -0.000509963 5 6 -0.000507932 0.000162803 0.000227501 6 1 -0.000005084 -0.000041226 -0.000051373 7 1 -0.000055095 0.000053750 0.000027538 8 1 0.000160382 0.000075327 0.000060438 9 6 -0.000336617 -0.000148839 0.000379314 10 1 0.000047029 -0.000093028 -0.000056590 11 1 0.000012836 0.000046603 -0.000077021 12 6 -0.000073343 -0.000009402 -0.000378982 13 6 0.000318134 -0.000075321 -0.000010754 14 1 -0.000020568 0.000022897 -0.000035804 15 1 0.000105174 -0.000139533 0.000094371 16 1 0.000037374 -0.000042945 0.000163552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509963 RMS 0.000187257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000496831 RMS 0.000185931 Search for a saddle point. Step number 18 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 Eigenvalues --- -0.14411 0.00872 0.01337 0.01716 0.02376 Eigenvalues --- 0.02470 0.02492 0.03002 0.03078 0.03762 Eigenvalues --- 0.04460 0.04811 0.06002 0.09604 0.11261 Eigenvalues --- 0.11963 0.12021 0.12318 0.12418 0.12937 Eigenvalues --- 0.13699 0.15844 0.15857 0.16479 0.19850 Eigenvalues --- 0.21463 0.29187 0.34930 0.37348 0.38989 Eigenvalues --- 0.39161 0.39492 0.40183 0.40337 0.40390 Eigenvalues --- 0.40402 0.40968 0.42634 0.48024 0.50964 Eigenvalues --- 0.58195 0.687471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00037 -0.00895 0.17493 -0.58272 0.05797 R6 R7 R8 R9 R10 1 -0.05530 -0.17053 -0.00043 -0.00545 -0.00073 R11 R12 R13 R14 R15 1 0.02055 0.58660 0.07611 0.07205 0.06130 R16 R17 R18 R19 R20 1 0.00005 -0.01314 0.17659 -0.16684 0.00086 R21 R22 A1 A2 A3 1 0.00178 -0.00168 -0.02516 -0.03801 -0.04425 A4 A5 A6 A7 A8 1 -0.03093 -0.01371 0.03165 0.05989 -0.01032 A9 A10 A11 A12 A13 1 0.03320 -0.04972 -0.04074 0.00711 0.04249 A14 A15 A16 A17 A18 1 -0.03333 -0.00823 0.03863 0.04763 0.02521 D1 D2 D3 D4 D5 1 -0.06758 -0.10175 0.13441 0.10023 -0.11600 D6 D7 D8 D9 D10 1 0.04651 -0.07281 0.08970 -0.06121 -0.06035 D11 D12 D13 D14 D15 1 0.10694 0.10780 -0.07310 0.14054 -0.06896 D16 1 0.14468 RFO step: Lambda0=2.463813995D-06 Lambda=-1.36075816D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00344582 RMS(Int)= 0.00000573 Iteration 2 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 0.00004 0.00000 0.00003 0.00003 2.03334 R2 2.02968 0.00010 0.00000 0.00031 0.00031 2.03000 R3 2.62553 0.00029 0.00000 -0.00027 -0.00027 2.62526 R4 3.81117 -0.00034 0.00000 0.00774 0.00774 3.81891 R5 4.51658 0.00021 0.00000 0.00566 0.00566 4.52224 R6 4.51323 0.00018 0.00000 0.00702 0.00702 4.52025 R7 2.62580 -0.00044 0.00000 -0.00039 -0.00039 2.62540 R8 2.03306 0.00002 0.00000 0.00001 0.00001 2.03306 R9 5.25449 -0.00006 0.00000 -0.00433 -0.00433 5.25016 R10 2.03339 0.00001 0.00000 -0.00005 -0.00005 2.03335 R11 2.02957 0.00021 0.00000 0.00052 0.00052 2.03009 R12 3.81372 0.00050 0.00000 0.00439 0.00439 3.81811 R13 4.51815 -0.00007 0.00000 0.00285 0.00285 4.52100 R14 5.24125 0.00026 0.00000 0.00754 0.00754 5.24879 R15 4.51769 -0.00021 0.00000 0.00444 0.00444 4.52213 R16 2.03348 -0.00002 0.00000 -0.00014 -0.00014 2.03333 R17 2.03024 -0.00014 0.00000 -0.00027 -0.00027 2.02997 R18 2.62564 0.00029 0.00000 -0.00035 -0.00035 2.62529 R19 2.62571 -0.00035 0.00000 -0.00028 -0.00028 2.62543 R20 2.03308 -0.00001 0.00000 0.00000 0.00000 2.03308 R21 2.03348 -0.00003 0.00000 -0.00017 -0.00017 2.03331 R22 2.03005 0.00001 0.00000 0.00005 0.00005 2.03010 A1 1.98638 -0.00017 0.00000 0.00010 0.00008 1.98646 A2 2.07553 0.00017 0.00000 0.00177 0.00176 2.07729 A3 2.07272 0.00023 0.00000 0.00240 0.00239 2.07511 A4 2.10332 -0.00033 0.00000 -0.00035 -0.00035 2.10297 A5 2.06257 0.00023 0.00000 0.00039 0.00039 2.06296 A6 2.06269 0.00008 0.00000 0.00017 0.00017 2.06286 A7 2.07695 0.00001 0.00000 -0.00013 -0.00013 2.07682 A8 2.07537 -0.00020 0.00000 -0.00078 -0.00078 2.07459 A9 1.98593 0.00015 0.00000 0.00051 0.00051 1.98644 A10 1.98537 0.00006 0.00000 0.00112 0.00112 1.98650 A11 2.07673 -0.00009 0.00000 0.00002 0.00002 2.07675 A12 2.07474 0.00005 0.00000 0.00016 0.00016 2.07490 A13 2.10284 0.00016 0.00000 0.00064 0.00064 2.10348 A14 2.06271 -0.00003 0.00000 0.00000 0.00000 2.06271 A15 2.06268 -0.00008 0.00000 0.00004 0.00004 2.06272 A16 2.07759 -0.00013 0.00000 -0.00074 -0.00075 2.07685 A17 2.07629 -0.00023 0.00000 -0.00201 -0.00201 2.07429 A18 1.98557 0.00018 0.00000 0.00119 0.00119 1.98676 D1 -3.10471 0.00026 0.00000 0.00252 0.00252 -3.10219 D2 -0.31832 0.00021 0.00000 0.00321 0.00321 -0.31511 D3 0.62977 -0.00011 0.00000 -0.00521 -0.00521 0.62456 D4 -2.86703 -0.00016 0.00000 -0.00452 -0.00453 -2.87155 D5 3.10118 0.00007 0.00000 0.00171 0.00171 3.10289 D6 -0.62687 0.00005 0.00000 0.00114 0.00114 -0.62573 D7 0.31481 0.00009 0.00000 0.00098 0.00098 0.31579 D8 2.86995 0.00007 0.00000 0.00041 0.00041 2.87036 D9 -3.10000 -0.00016 0.00000 -0.00221 -0.00221 -3.10221 D10 -0.31467 -0.00003 0.00000 -0.00009 -0.00009 -0.31477 D11 0.63080 -0.00020 0.00000 -0.00496 -0.00496 0.62584 D12 -2.86706 -0.00007 0.00000 -0.00284 -0.00284 -2.86989 D13 3.10045 0.00023 0.00000 0.00316 0.00316 3.10361 D14 -0.62550 -0.00002 0.00000 0.00068 0.00068 -0.62483 D15 0.31512 0.00009 0.00000 0.00105 0.00105 0.31617 D16 2.87235 -0.00016 0.00000 -0.00144 -0.00144 2.87091 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.008281 0.001800 NO RMS Displacement 0.003451 0.001200 NO Predicted change in Energy=-5.571425D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.381422 1.092043 -0.072324 2 1 0 -1.929728 1.051396 0.852596 3 1 0 -0.444225 1.611830 0.001479 4 6 0 -2.083241 1.140213 -1.270275 5 6 0 -1.406854 1.146202 -2.483794 6 1 0 -3.117111 0.842641 -1.266091 7 1 0 -1.975017 1.147514 -3.397559 8 1 0 -0.471712 1.670309 -2.553712 9 6 0 -0.601916 -0.771781 -0.122101 10 1 0 -0.033176 -0.772505 0.791297 11 1 0 -1.536934 -1.295871 -0.051336 12 6 0 0.073758 -0.765722 -1.335948 13 6 0 -0.628168 -0.717498 -2.533939 14 1 0 1.107720 -0.468436 -1.340487 15 1 0 -0.079504 -0.678170 -3.458685 16 1 0 -1.565214 -1.237782 -2.606956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075996 0.000000 3 H 1.074227 1.801445 0.000000 4 C 1.389229 2.130266 2.127476 0.000000 5 C 2.412211 3.378443 2.705558 1.389303 0.000000 6 H 2.121296 2.437682 3.056584 1.075850 2.121303 7 H 3.378256 4.251482 3.756643 2.130047 1.076001 8 H 2.705411 3.756567 2.556008 2.127261 1.074275 9 C 2.020878 2.457049 2.392016 2.677378 3.147091 10 H 2.457671 2.631973 2.545157 3.480135 4.036663 11 H 2.393064 2.545789 3.106690 2.778267 3.449274 12 C 2.676861 3.479310 2.776647 2.879158 2.676792 13 C 3.146646 4.036293 3.447890 2.676785 2.020457 14 H 3.199869 4.042968 2.921799 3.574202 3.199576 15 H 4.036841 5.000186 4.165315 3.480032 2.457764 16 H 3.447640 4.164337 4.022541 2.776676 2.392411 6 7 8 9 10 6 H 0.000000 7 H 2.437310 0.000000 8 H 3.056327 1.801477 0.000000 9 C 3.200200 4.037044 3.448694 0.000000 10 H 4.043785 5.000373 4.165181 1.075993 0.000000 11 H 2.923323 4.166443 4.024277 1.074214 1.801452 12 C 3.573983 3.479682 2.777540 1.389244 2.129942 13 C 3.199423 2.457257 2.393009 2.412592 3.378496 14 H 4.424212 4.043032 2.922456 2.121164 2.436925 15 H 4.043190 2.632457 2.547186 3.378531 4.251281 16 H 2.921380 2.546101 3.107342 2.705477 3.756560 11 12 13 14 15 11 H 0.000000 12 C 2.127349 0.000000 13 C 2.706231 1.389319 0.000000 14 H 3.056264 1.075861 2.121241 0.000000 15 H 3.757084 2.130062 1.075980 2.437262 0.000000 16 H 2.556436 2.127094 1.074282 3.056209 1.801650 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973724 1.208873 -0.256624 2 1 0 -1.294243 2.129509 0.198858 3 1 0 -0.818842 1.280545 -1.317208 4 6 0 -1.412643 0.004000 0.277780 5 6 0 -0.980638 -1.203329 -0.256908 6 1 0 -1.804374 0.004969 1.279778 7 1 0 -1.307240 -2.121953 0.198326 8 1 0 -0.827363 -1.275448 -1.317744 9 6 0 0.980904 1.203514 0.256552 10 1 0 1.307397 2.121764 -0.199495 11 1 0 0.827672 1.276480 1.317275 12 6 0 1.412427 -0.004152 -0.277610 13 6 0 0.973401 -1.209066 0.256847 14 1 0 1.804450 -0.005469 -1.279505 15 1 0 1.295183 -2.129499 -0.198121 16 1 0 0.818989 -1.279941 1.317609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905727 4.0330382 2.4713682 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7506101229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.619322244 A.U. after 11 cycles Convg = 0.2356D-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 -0.000053632 -0.000022950 0.000046823 2 1 -0.000016018 0.000027144 -0.000013769 3 1 -0.000014515 0.000030107 -0.000028821 4 6 0.000056577 -0.000031987 0.000109984 5 6 0.000015475 -0.000030573 -0.000073220 6 1 0.000006570 -0.000001992 0.000010776 7 1 0.000015955 -0.000008516 -0.000011017 8 1 0.000009220 -0.000059555 -0.000004185 9 6 0.000094563 -0.000072839 -0.000099827 10 1 -0.000017969 0.000015876 0.000016050 11 1 -0.000052009 0.000053741 -0.000012809 12 6 0.000042747 0.000006083 0.000060498 13 6 -0.000069441 0.000020203 0.000067572 14 1 -0.000005701 0.000015645 -0.000001029 15 1 -0.000028736 0.000033704 -0.000021020 16 1 0.000016913 0.000025911 -0.000046007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109984 RMS 0.000042750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091927 RMS 0.000036119 Search for a saddle point. Step number 19 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- -0.13469 0.00879 0.01289 0.01757 0.02377 Eigenvalues --- 0.02473 0.02506 0.02979 0.03286 0.03743 Eigenvalues --- 0.04459 0.04812 0.06210 0.09497 0.11241 Eigenvalues --- 0.11973 0.12013 0.12330 0.12439 0.12976 Eigenvalues --- 0.13755 0.15843 0.15873 0.16534 0.19851 Eigenvalues --- 0.21755 0.29151 0.34990 0.37354 0.39009 Eigenvalues --- 0.39164 0.39490 0.40188 0.40338 0.40392 Eigenvalues --- 0.40405 0.40984 0.42746 0.48016 0.50938 Eigenvalues --- 0.58237 0.690191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00050 0.00787 -0.17424 0.58638 -0.03578 R6 R7 R8 R9 R10 1 0.07111 0.16706 0.00032 0.02587 0.00078 R11 R12 R13 R14 R15 1 -0.01395 -0.57887 -0.05569 -0.03143 -0.03126 R16 R17 R18 R19 R20 1 -0.00036 0.01245 -0.17499 0.16414 -0.00093 R21 R22 A1 A2 A3 1 -0.00206 0.00375 0.02098 0.04080 0.04915 A4 A5 A6 A7 A8 1 0.02544 0.01624 -0.03092 -0.06258 0.00260 A9 A10 A11 A12 A13 1 -0.03290 0.04942 0.03672 -0.00593 -0.03943 A14 A15 A16 A17 A18 1 0.03220 0.00570 -0.04427 -0.05611 -0.02415 D1 D2 D3 D4 D5 1 0.07786 0.10536 -0.13278 -0.10528 0.11901 D6 D7 D8 D9 D10 1 -0.06160 0.08216 -0.09846 0.06284 0.05952 D11 D12 D13 D14 D15 1 -0.10017 -0.10349 0.08295 -0.15270 0.08102 D16 1 -0.15463 RFO step: Lambda0=7.999082385D-08 Lambda=-6.33572411D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081397 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03332 R2 2.03000 -0.00001 0.00000 0.00004 0.00004 2.03004 R3 2.62526 -0.00003 0.00000 0.00004 0.00004 2.62530 R4 3.81891 0.00006 0.00000 -0.00036 -0.00036 3.81855 R5 4.52224 -0.00001 0.00000 -0.00089 -0.00089 4.52134 R6 4.52025 0.00001 0.00000 0.00110 0.00110 4.52135 R7 2.62540 0.00009 0.00000 -0.00002 -0.00002 2.62539 R8 2.03306 -0.00001 0.00000 0.00001 0.00001 2.03307 R9 5.25016 -0.00005 0.00000 -0.00271 -0.00271 5.24746 R10 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03334 R11 2.03009 0.00000 0.00000 -0.00003 -0.00003 2.03005 R12 3.81811 -0.00008 0.00000 0.00044 0.00044 3.81855 R13 4.52100 0.00000 0.00000 0.00017 0.00017 4.52118 R14 5.24879 -0.00003 0.00000 -0.00029 -0.00029 5.24851 R15 4.52213 -0.00002 0.00000 -0.00107 -0.00107 4.52107 R16 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03332 R17 2.02997 0.00003 0.00000 0.00006 0.00006 2.03003 R18 2.62529 -0.00007 0.00000 -0.00004 -0.00004 2.62525 R19 2.62543 0.00003 0.00000 -0.00009 -0.00009 2.62534 R20 2.03308 0.00000 0.00000 -0.00003 -0.00003 2.03305 R21 2.03331 0.00000 0.00000 0.00003 0.00003 2.03334 R22 2.03010 -0.00002 0.00000 -0.00010 -0.00010 2.03000 A1 1.98646 0.00003 0.00000 0.00013 0.00013 1.98659 A2 2.07729 -0.00002 0.00000 -0.00022 -0.00022 2.07708 A3 2.07511 -0.00005 0.00000 -0.00046 -0.00047 2.07465 A4 2.10297 0.00008 0.00000 0.00034 0.00034 2.10330 A5 2.06296 -0.00005 0.00000 -0.00019 -0.00019 2.06276 A6 2.06286 -0.00003 0.00000 -0.00010 -0.00010 2.06276 A7 2.07682 0.00002 0.00000 0.00029 0.00029 2.07711 A8 2.07459 0.00002 0.00000 0.00025 0.00025 2.07484 A9 1.98644 -0.00002 0.00000 0.00005 0.00005 1.98649 A10 1.98650 -0.00002 0.00000 -0.00002 -0.00002 1.98648 A11 2.07675 0.00003 0.00000 0.00043 0.00043 2.07718 A12 2.07490 0.00001 0.00000 -0.00009 -0.00009 2.07481 A13 2.10348 -0.00008 0.00000 -0.00048 -0.00048 2.10300 A14 2.06271 0.00003 0.00000 0.00014 0.00014 2.06285 A15 2.06272 0.00003 0.00000 0.00013 0.00013 2.06286 A16 2.07685 0.00003 0.00000 0.00029 0.00029 2.07713 A17 2.07429 0.00006 0.00000 0.00060 0.00060 2.07489 A18 1.98676 -0.00005 0.00000 -0.00040 -0.00040 1.98635 D1 -3.10219 -0.00004 0.00000 -0.00072 -0.00072 -3.10291 D2 -0.31511 -0.00003 0.00000 -0.00061 -0.00061 -0.31573 D3 0.62456 0.00001 0.00000 0.00026 0.00026 0.62481 D4 -2.87155 0.00002 0.00000 0.00036 0.00036 -2.87119 D5 3.10289 -0.00001 0.00000 -0.00046 -0.00046 3.10243 D6 -0.62573 0.00001 0.00000 0.00064 0.00064 -0.62509 D7 0.31579 -0.00002 0.00000 -0.00055 -0.00055 0.31525 D8 2.87036 0.00001 0.00000 0.00055 0.00055 2.87092 D9 -3.10221 0.00003 0.00000 -0.00038 -0.00038 -3.10260 D10 -0.31477 0.00000 0.00000 -0.00101 -0.00101 -0.31578 D11 0.62584 -0.00001 0.00000 -0.00097 -0.00097 0.62488 D12 -2.86989 -0.00004 0.00000 -0.00160 -0.00160 -2.87149 D13 3.10361 -0.00006 0.00000 -0.00115 -0.00115 3.10247 D14 -0.62483 -0.00001 0.00000 -0.00039 -0.00039 -0.62521 D15 0.31617 -0.00002 0.00000 -0.00052 -0.00052 0.31565 D16 2.87091 0.00003 0.00000 0.00024 0.00024 2.87115 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002164 0.001800 NO RMS Displacement 0.000814 0.001200 YES Predicted change in Energy=-2.767867D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380922 1.092013 -0.072038 2 1 0 -1.929261 1.052071 0.852880 3 1 0 -0.443894 1.612233 0.001171 4 6 0 -2.082963 1.140053 -1.269887 5 6 0 -1.407198 1.146025 -2.483743 6 1 0 -3.116829 0.842460 -1.265280 7 1 0 -1.975560 1.146807 -3.397379 8 1 0 -0.471836 1.669620 -2.554268 9 6 0 -0.602212 -0.771922 -0.122370 10 1 0 -0.034321 -0.772964 0.791551 11 1 0 -1.537691 -1.295357 -0.052402 12 6 0 0.074054 -0.765824 -1.335863 13 6 0 -0.627835 -0.717647 -2.533819 14 1 0 1.107825 -0.467929 -1.340129 15 1 0 -0.079421 -0.677182 -3.458682 16 1 0 -1.564680 -1.238075 -2.607577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075985 0.000000 3 H 1.074249 1.801529 0.000000 4 C 1.389249 2.130142 2.127226 0.000000 5 C 2.412452 3.378524 2.705568 1.389294 0.000000 6 H 2.121197 2.437387 3.056310 1.075854 2.121236 7 H 3.378533 4.251567 3.756695 2.130212 1.075996 8 H 2.705833 3.756875 2.556235 2.127394 1.074257 9 C 2.020687 2.457462 2.392597 2.676764 3.146840 10 H 2.457083 2.631598 2.545901 3.479381 4.036688 11 H 2.392593 2.546229 3.106982 2.776835 3.448013 12 C 2.676896 3.479743 2.776884 2.879139 2.677107 13 C 3.146804 4.036749 3.447948 2.676932 2.020689 14 H 3.199271 4.042719 2.921299 3.573747 3.199693 15 H 4.036497 5.000179 4.164713 3.479561 2.457149 16 H 3.448484 4.165627 4.023181 2.777323 2.392503 6 7 8 9 10 6 H 0.000000 7 H 2.437410 0.000000 8 H 3.056415 1.801487 0.000000 9 C 3.199339 4.036494 3.448514 0.000000 10 H 4.042524 5.000106 4.165589 1.075989 0.000000 11 H 2.921474 4.164705 4.023241 1.074244 1.801463 12 C 3.573975 3.479788 2.777389 1.389223 2.130185 13 C 3.199721 2.457292 2.392445 2.412196 3.378373 14 H 4.423847 4.043131 2.922084 2.121220 2.437540 15 H 4.043040 2.631736 2.545473 3.378352 4.251551 16 H 2.922252 2.545638 3.106742 2.705531 3.756647 11 12 13 14 15 11 H 0.000000 12 C 2.127299 0.000000 13 C 2.705369 1.389269 0.000000 14 H 3.056408 1.075844 2.121266 0.000000 15 H 3.756519 2.130204 1.075995 2.437540 0.000000 16 H 2.555959 2.127376 1.074228 3.056441 1.801381 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977133 -1.206188 0.256900 2 1 0 -1.300978 -2.125816 -0.198241 3 1 0 -0.822915 -1.277781 1.317608 4 6 0 -1.412471 -0.000078 -0.277694 5 6 0 -0.977222 1.206264 0.256567 6 1 0 -1.804180 -0.000239 -1.279705 7 1 0 -1.300771 2.125750 -0.199096 8 1 0 -0.823194 1.278454 1.317271 9 6 0 0.977128 -1.206083 -0.256947 10 1 0 1.300590 -2.125854 0.198185 11 1 0 0.822916 -1.277712 -1.317649 12 6 0 1.412574 -0.000105 0.277790 13 6 0 0.977220 1.206113 -0.256601 14 1 0 1.803975 -0.000278 1.279911 15 1 0 1.300694 2.125696 0.198918 16 1 0 0.823293 1.278247 -1.317293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906462 4.0332040 2.4714959 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7540718758 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.619322421 A.U. after 13 cycles Convg = 0.7517D-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 0.000006001 0.000004700 -0.000037282 2 1 0.000003805 -0.000011806 0.000004022 3 1 0.000002817 -0.000017772 0.000011307 4 6 -0.000012817 -0.000003212 -0.000036431 5 6 0.000015470 -0.000031599 0.000033257 6 1 -0.000000644 0.000000636 -0.000001704 7 1 -0.000004121 0.000005950 0.000008355 8 1 -0.000007836 -0.000010401 0.000011690 9 6 0.000004005 0.000020688 0.000064685 10 1 0.000008980 -0.000009852 -0.000002379 11 1 -0.000001029 0.000009679 -0.000006531 12 6 -0.000037253 0.000035794 -0.000027692 13 6 0.000019525 0.000022157 -0.000048283 14 1 0.000005837 -0.000011967 -0.000001842 15 1 0.000011515 -0.000004599 0.000005805 16 1 -0.000014257 0.000001605 0.000023023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064685 RMS 0.000019916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047278 RMS 0.000017424 Search for a saddle point. Step number 20 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- -0.13258 0.00560 0.01254 0.01736 0.02389 Eigenvalues --- 0.02468 0.02642 0.02980 0.03485 0.03706 Eigenvalues --- 0.04455 0.04815 0.06347 0.09719 0.11227 Eigenvalues --- 0.11976 0.12016 0.12350 0.12491 0.13062 Eigenvalues --- 0.13912 0.15848 0.15906 0.16596 0.19879 Eigenvalues --- 0.22469 0.29137 0.35111 0.37359 0.39034 Eigenvalues --- 0.39172 0.39493 0.40195 0.40341 0.40394 Eigenvalues --- 0.40408 0.41013 0.42826 0.48021 0.50957 Eigenvalues --- 0.58353 0.691661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00074 -0.00769 0.17375 -0.57913 0.02817 R6 R7 R8 R9 R10 1 -0.07422 -0.16844 -0.00028 -0.01958 -0.00101 R11 R12 R13 R14 R15 1 0.01164 0.58078 0.05114 0.02995 0.03748 R16 R17 R18 R19 R20 1 0.00055 -0.01170 0.17654 -0.16325 0.00137 R21 R22 A1 A2 A3 1 0.00190 -0.00325 -0.02158 -0.04138 -0.04891 A4 A5 A6 A7 A8 1 -0.02658 -0.01523 0.03148 0.06157 0.00007 A9 A10 A11 A12 A13 1 0.03292 -0.04749 -0.03694 0.00549 0.04487 A14 A15 A16 A17 A18 1 -0.03413 -0.00758 0.04531 0.05534 0.02789 D1 D2 D3 D4 D5 1 -0.08138 -0.10739 0.13065 0.10465 -0.12074 D6 D7 D8 D9 D10 1 0.06336 -0.08548 0.09863 -0.06256 -0.05454 D11 D12 D13 D14 D15 1 0.09770 0.10573 -0.08394 0.16080 -0.08669 D16 1 0.15805 RFO step: Lambda0=2.517306502D-10 Lambda=-1.76579735D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046393 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 0.00003 0.00003 2.03334 R2 2.03004 0.00000 0.00000 0.00002 0.00002 2.03005 R3 2.62530 -0.00001 0.00000 0.00007 0.00007 2.62537 R4 3.81855 0.00000 0.00000 -0.00078 -0.00078 3.81777 R5 4.52134 -0.00004 0.00000 -0.00200 -0.00200 4.51935 R6 4.52135 -0.00001 0.00000 -0.00053 -0.00053 4.52082 R7 2.62539 -0.00005 0.00000 -0.00016 -0.00016 2.62523 R8 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R9 5.24746 0.00002 0.00000 -0.00164 -0.00164 5.24582 R10 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03332 R11 2.03005 -0.00002 0.00000 -0.00014 -0.00014 2.02992 R12 3.81855 -0.00002 0.00000 -0.00064 -0.00064 3.81791 R13 4.52118 -0.00002 0.00000 -0.00051 -0.00051 4.52066 R14 5.24851 -0.00001 0.00000 -0.00135 -0.00135 5.24716 R15 4.52107 0.00001 0.00000 -0.00054 -0.00054 4.52053 R16 2.03332 0.00000 0.00000 0.00000 0.00000 2.03333 R17 2.03003 0.00001 0.00000 -0.00001 -0.00001 2.03002 R18 2.62525 0.00004 0.00000 0.00018 0.00018 2.62543 R19 2.62534 0.00001 0.00000 -0.00005 -0.00005 2.62529 R20 2.03305 0.00000 0.00000 0.00002 0.00002 2.03307 R21 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03332 R22 2.03000 0.00002 0.00000 0.00003 0.00003 2.03003 A1 1.98659 -0.00001 0.00000 -0.00017 -0.00017 1.98642 A2 2.07708 0.00000 0.00000 -0.00003 -0.00003 2.07704 A3 2.07465 0.00002 0.00000 0.00016 0.00016 2.07481 A4 2.10330 -0.00003 0.00000 -0.00028 -0.00028 2.10302 A5 2.06276 0.00002 0.00000 0.00012 0.00012 2.06288 A6 2.06276 0.00001 0.00000 0.00012 0.00012 2.06288 A7 2.07711 -0.00001 0.00000 -0.00004 -0.00004 2.07707 A8 2.07484 0.00000 0.00000 -0.00012 -0.00012 2.07472 A9 1.98649 0.00001 0.00000 0.00005 0.00005 1.98654 A10 1.98648 0.00001 0.00000 0.00017 0.00017 1.98665 A11 2.07718 -0.00001 0.00000 -0.00007 -0.00007 2.07711 A12 2.07481 -0.00002 0.00000 -0.00020 -0.00020 2.07461 A13 2.10300 0.00005 0.00000 0.00023 0.00023 2.10322 A14 2.06285 -0.00002 0.00000 -0.00006 -0.00006 2.06279 A15 2.06286 -0.00002 0.00000 -0.00004 -0.00004 2.06282 A16 2.07713 -0.00001 0.00000 -0.00005 -0.00005 2.07708 A17 2.07489 -0.00003 0.00000 -0.00023 -0.00023 2.07466 A18 1.98635 0.00002 0.00000 0.00023 0.00023 1.98659 D1 -3.10291 0.00001 0.00000 0.00023 0.00023 -3.10268 D2 -0.31573 0.00001 0.00000 0.00014 0.00014 -0.31559 D3 0.62481 -0.00001 0.00000 0.00035 0.00035 0.62517 D4 -2.87119 -0.00001 0.00000 0.00026 0.00026 -2.87093 D5 3.10243 0.00001 0.00000 0.00038 0.00038 3.10281 D6 -0.62509 0.00001 0.00000 0.00020 0.00020 -0.62489 D7 0.31525 0.00001 0.00000 0.00047 0.00047 0.31572 D8 2.87092 0.00000 0.00000 0.00029 0.00029 2.87121 D9 -3.10260 -0.00002 0.00000 -0.00064 -0.00064 -3.10323 D10 -0.31578 0.00000 0.00000 -0.00022 -0.00022 -0.31599 D11 0.62488 -0.00001 0.00000 -0.00051 -0.00051 0.62437 D12 -2.87149 0.00001 0.00000 -0.00009 -0.00009 -2.87158 D13 3.10247 0.00002 0.00000 0.00004 0.00004 3.10251 D14 -0.62521 0.00001 0.00000 0.00002 0.00002 -0.62519 D15 0.31565 0.00000 0.00000 -0.00037 -0.00037 0.31528 D16 2.87115 -0.00002 0.00000 -0.00039 -0.00039 2.87076 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001747 0.001800 YES RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-8.816394D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0207 -DE/DX = 0.0 ! ! R5 R(1,11) 2.3926 -DE/DX = 0.0 ! ! R6 R(3,9) 2.3926 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R9 R(4,11) 2.7768 -DE/DX = 0.0 ! ! R10 R(5,7) 1.076 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R12 R(5,13) 2.0207 -DE/DX = 0.0 ! ! R13 R(5,16) 2.3925 -DE/DX = 0.0 ! ! R14 R(8,12) 2.7774 -DE/DX = 0.0 ! ! R15 R(8,13) 2.3924 -DE/DX = 0.0 ! ! R16 R(9,10) 1.076 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R18 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0758 -DE/DX = 0.0 ! ! R21 R(13,15) 1.076 -DE/DX = 0.0 ! ! R22 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8232 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0077 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8686 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.5104 -DE/DX = 0.0 ! ! A5 A(1,4,6) 118.1875 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1874 -DE/DX = 0.0 ! ! A7 A(4,5,7) 119.0096 -DE/DX = 0.0 ! ! A8 A(4,5,8) 118.8798 -DE/DX = 0.0 ! ! A9 A(7,5,8) 113.8176 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.8169 -DE/DX = 0.0 ! ! A11 A(10,9,12) 119.0136 -DE/DX = 0.0 ! ! A12 A(11,9,12) 118.878 -DE/DX = 0.0 ! ! A13 A(9,12,13) 120.4928 -DE/DX = 0.0 ! ! A14 A(9,12,14) 118.1926 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.193 -DE/DX = 0.0 ! ! A16 A(12,13,15) 119.011 -DE/DX = 0.0 ! ! A17 A(12,13,16) 118.8825 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.8097 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7835 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.0898 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 35.7992 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.5072 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 177.756 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -35.8149 -DE/DX = 0.0 ! ! D7 D(6,4,5,7) 18.0623 -DE/DX = 0.0 ! ! D8 D(6,4,5,8) 164.4915 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) -177.7657 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) -18.0927 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) 35.8028 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) -164.5242 -DE/DX = 0.0 ! ! D13 D(9,12,13,15) 177.7583 -DE/DX = 0.0 ! ! D14 D(9,12,13,16) -35.822 -DE/DX = 0.0 ! ! D15 D(14,12,13,15) 18.0853 -DE/DX = 0.0 ! ! D16 D(14,12,13,16) 164.505 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380922 1.092013 -0.072038 2 1 0 -1.929261 1.052071 0.852880 3 1 0 -0.443894 1.612233 0.001171 4 6 0 -2.082963 1.140053 -1.269887 5 6 0 -1.407198 1.146025 -2.483743 6 1 0 -3.116829 0.842460 -1.265280 7 1 0 -1.975560 1.146807 -3.397379 8 1 0 -0.471836 1.669620 -2.554268 9 6 0 -0.602212 -0.771922 -0.122370 10 1 0 -0.034321 -0.772964 0.791551 11 1 0 -1.537691 -1.295357 -0.052402 12 6 0 0.074054 -0.765824 -1.335863 13 6 0 -0.627835 -0.717647 -2.533819 14 1 0 1.107825 -0.467929 -1.340129 15 1 0 -0.079421 -0.677182 -3.458682 16 1 0 -1.564680 -1.238075 -2.607577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075985 0.000000 3 H 1.074249 1.801529 0.000000 4 C 1.389249 2.130142 2.127226 0.000000 5 C 2.412452 3.378524 2.705568 1.389294 0.000000 6 H 2.121197 2.437387 3.056310 1.075854 2.121236 7 H 3.378533 4.251567 3.756695 2.130212 1.075996 8 H 2.705833 3.756875 2.556235 2.127394 1.074257 9 C 2.020687 2.457462 2.392597 2.676764 3.146840 10 H 2.457083 2.631598 2.545901 3.479381 4.036688 11 H 2.392593 2.546229 3.106982 2.776835 3.448013 12 C 2.676896 3.479743 2.776884 2.879139 2.677107 13 C 3.146804 4.036749 3.447948 2.676932 2.020689 14 H 3.199271 4.042719 2.921299 3.573747 3.199693 15 H 4.036497 5.000179 4.164713 3.479561 2.457149 16 H 3.448484 4.165627 4.023181 2.777323 2.392503 6 7 8 9 10 6 H 0.000000 7 H 2.437410 0.000000 8 H 3.056415 1.801487 0.000000 9 C 3.199339 4.036494 3.448514 0.000000 10 H 4.042524 5.000106 4.165589 1.075989 0.000000 11 H 2.921474 4.164705 4.023241 1.074244 1.801463 12 C 3.573975 3.479788 2.777389 1.389223 2.130185 13 C 3.199721 2.457292 2.392445 2.412196 3.378373 14 H 4.423847 4.043131 2.922084 2.121220 2.437540 15 H 4.043040 2.631736 2.545473 3.378352 4.251551 16 H 2.922252 2.545638 3.106742 2.705531 3.756647 11 12 13 14 15 11 H 0.000000 12 C 2.127299 0.000000 13 C 2.705369 1.389269 0.000000 14 H 3.056408 1.075844 2.121266 0.000000 15 H 3.756519 2.130204 1.075995 2.437540 0.000000 16 H 2.555959 2.127376 1.074228 3.056441 1.801381 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977133 -1.206188 0.256900 2 1 0 -1.300978 -2.125816 -0.198241 3 1 0 -0.822915 -1.277781 1.317608 4 6 0 -1.412471 -0.000078 -0.277694 5 6 0 -0.977222 1.206264 0.256567 6 1 0 -1.804180 -0.000239 -1.279705 7 1 0 -1.300771 2.125750 -0.199096 8 1 0 -0.823194 1.278454 1.317271 9 6 0 0.977128 -1.206083 -0.256947 10 1 0 1.300590 -2.125854 0.198185 11 1 0 0.822916 -1.277712 -1.317649 12 6 0 1.412574 -0.000105 0.277790 13 6 0 0.977220 1.206113 -0.256601 14 1 0 1.803975 -0.000278 1.279911 15 1 0 1.300694 2.125696 0.198918 16 1 0 0.823293 1.278247 -1.317293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906462 4.0332040 2.4714959 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15033 -1.10052 -1.03226 -0.95520 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65469 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50791 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33706 -0.28109 Alpha virt. eigenvalues -- 0.14418 0.20670 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34104 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53030 0.53981 Alpha virt. eigenvalues -- 0.57312 0.57356 0.87999 0.88841 0.89367 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98264 1.06961 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12128 1.14691 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28951 1.29574 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38373 1.40630 1.41955 1.43378 Alpha virt. eigenvalues -- 1.45975 1.48853 1.61261 1.62744 1.67678 Alpha virt. eigenvalues -- 1.77710 1.95825 2.00060 2.28240 2.30794 Alpha virt. eigenvalues -- 2.75403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373069 0.387648 0.397080 0.438437 -0.112808 -0.042385 2 H 0.387648 0.471743 -0.024072 -0.044485 0.003384 -0.002378 3 H 0.397080 -0.024072 0.474403 -0.049748 0.000555 0.002275 4 C 0.438437 -0.044485 -0.049748 5.303667 0.438464 0.407683 5 C -0.112808 0.003384 0.000555 0.438464 5.373001 -0.042378 6 H -0.042385 -0.002378 0.002275 0.407683 -0.042378 0.468743 7 H 0.003384 -0.000062 -0.000042 -0.044483 0.387640 -0.002378 8 H 0.000555 -0.000042 0.001855 -0.049722 0.397074 0.002274 9 C 0.093334 -0.010540 -0.020980 -0.055788 -0.018454 0.000215 10 H -0.010557 -0.000292 -0.000562 0.001082 0.000187 -0.000016 11 H -0.020979 -0.000560 0.000958 -0.006384 0.000461 0.000398 12 C -0.055793 0.001082 -0.006382 -0.052643 -0.055765 0.000010 13 C -0.018454 0.000187 0.000461 -0.055766 0.093347 0.000218 14 H 0.000215 -0.000016 0.000398 0.000010 0.000218 0.000004 15 H 0.000187 0.000000 -0.000011 0.001083 -0.010554 -0.000016 16 H 0.000460 -0.000011 -0.000005 -0.006378 -0.020982 0.000397 7 8 9 10 11 12 1 C 0.003384 0.000555 0.093334 -0.010557 -0.020979 -0.055793 2 H -0.000062 -0.000042 -0.010540 -0.000292 -0.000560 0.001082 3 H -0.000042 0.001855 -0.020980 -0.000562 0.000958 -0.006382 4 C -0.044483 -0.049722 -0.055788 0.001082 -0.006384 -0.052643 5 C 0.387640 0.397074 -0.018454 0.000187 0.000461 -0.055765 6 H -0.002378 0.002274 0.000215 -0.000016 0.000398 0.000010 7 H 0.471774 -0.024081 0.000187 0.000000 -0.000011 0.001082 8 H -0.024081 0.474392 0.000460 -0.000011 -0.000005 -0.006376 9 C 0.000187 0.000460 5.373030 0.387641 0.397079 0.438473 10 H 0.000000 -0.000011 0.387641 0.471754 -0.024078 -0.044476 11 H -0.000011 -0.000005 0.397079 -0.024078 0.474390 -0.049728 12 C 0.001082 -0.006376 0.438473 -0.044476 -0.049728 5.303666 13 C -0.010543 -0.020984 -0.112899 0.003387 0.000553 0.438483 14 H -0.000016 0.000397 -0.042378 -0.002377 0.002274 0.407693 15 H -0.000291 -0.000564 0.003387 -0.000062 -0.000042 -0.044477 16 H -0.000562 0.000958 0.000552 -0.000042 0.001855 -0.049715 13 14 15 16 1 C -0.018454 0.000215 0.000187 0.000460 2 H 0.000187 -0.000016 0.000000 -0.000011 3 H 0.000461 0.000398 -0.000011 -0.000005 4 C -0.055766 0.000010 0.001083 -0.006378 5 C 0.093347 0.000218 -0.010554 -0.020982 6 H 0.000218 0.000004 -0.000016 0.000397 7 H -0.010543 -0.000016 -0.000291 -0.000562 8 H -0.020984 0.000397 -0.000564 0.000958 9 C -0.112899 -0.042378 0.003387 0.000552 10 H 0.003387 -0.002377 -0.000062 -0.000042 11 H 0.000553 0.002274 -0.000042 0.001855 12 C 0.438483 0.407693 -0.044477 -0.049715 13 C 5.372989 -0.042371 0.387637 0.397074 14 H -0.042371 0.468723 -0.002378 0.002274 15 H 0.387637 -0.002378 0.471794 -0.024090 16 H 0.397074 0.002274 -0.024090 0.474394 Mulliken atomic charges: 1 1 C -0.433394 2 H 0.218415 3 H 0.223817 4 C -0.225028 5 C -0.433389 6 H 0.207334 7 H 0.218403 8 H 0.223821 9 C -0.433319 10 H 0.218423 11 H 0.223819 12 C -0.225133 13 C -0.433318 14 H 0.207330 15 H 0.218399 16 H 0.223821 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008838 2 H 0.000000 3 H 0.000000 4 C -0.017694 5 C 0.008835 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.008923 10 H 0.000000 11 H 0.000000 12 C -0.017803 13 C 0.008901 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.9156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= -0.0002 Z= -0.0002 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3761 YY= -35.6415 ZZ= -36.8755 XY= 0.0005 XZ= 2.0239 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4117 YY= 3.3229 ZZ= 2.0889 XY= 0.0005 XZ= 2.0239 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0061 YYY= -0.0014 ZZZ= 0.0005 XYY= -0.0017 XXY= -0.0025 XXZ= -0.0017 XZZ= 0.0006 YZZ= 0.0015 YYZ= -0.0007 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6991 YYYY= -308.2142 ZZZZ= -86.5003 XXXY= 0.0038 XXXZ= 13.2293 YYYX= 0.0021 YYYZ= -0.0011 ZZZX= 2.6523 ZZZY= 0.0002 XXYY= -111.4898 XXZZ= -73.4686 YYZZ= -68.8244 XXYZ= -0.0003 YYXZ= 4.0233 ZZXY= 0.0000 N-N= 2.317540718758D+02 E-N=-1.001848759097D+03 KE= 2.312264798626D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|24-Oct-2012|0||# OPT=(CALCFC,T S,NOEIGEN) FREQ HF/3-21G GEOM=CONNECTIVITY||Title Card Required||0,1|C ,-0.3763975812,0.9048857813,1.2309280276|H,-0.9247365288,0.8649434664, 2.1558460002|H,0.5606309534,1.4251049496,1.3041365613|C,-1.0784385703, 0.9529249008,0.0330788026|C,-0.4026736054,0.9588971208,-1.1807765904|H ,-2.1123044557,0.6553323254,0.0376863414|H,-0.9710355474,0.9596791626, -2.0944127696|H,0.5326889627,1.4824921123,-1.2513016536|C,0.4023122201 ,-0.9590494606,1.1805960573|H,0.9702031002,-0.9600915012,2.094516609|H ,-0.5331663979,-1.4824846848,1.2505641875|C,1.0785788523,-0.9529517298 ,-0.0328973169|C,0.376689268,-0.9047743185,-1.2308532233|H,2.112349046 5,-0.6550566108,-0.0371634501|H,0.925103082,-0.8643097719,-2.155715561 8|H,-0.5601557148,-1.4252032115,-1.3046108052||Version=IA32W-G03RevC.0 1|State=1-A|HF=-231.6193224|RMSD=7.517e-009|RMSF=1.992e-005|Dipole=-0. 0002258,0.0001709,0.000084|PG=C01 [X(C6H10)]||@ THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Oct 24 13:24:39 2012. 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=11,27=262144000/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\Users\user\Desktop\chair ts calc.chk Charge = 0 Multiplicity = 1 C,0,-0.3763975812,0.9048857813,1.2309280276 H,0,-0.9247365288,0.8649434664,2.1558460002 H,0,0.5606309534,1.4251049496,1.3041365613 C,0,-1.0784385703,0.9529249008,0.0330788026 C,0,-0.4026736054,0.9588971208,-1.1807765904 H,0,-2.1123044557,0.6553323254,0.0376863414 H,0,-0.9710355474,0.9596791626,-2.0944127696 H,0,0.5326889627,1.4824921123,-1.2513016536 C,0,0.4023122201,-0.9590494606,1.1805960573 H,0,0.9702031002,-0.9600915012,2.094516609 H,0,-0.5331663979,-1.4824846848,1.2505641875 C,0,1.0785788523,-0.9529517298,-0.0328973169 C,0,0.376689268,-0.9047743185,-1.2308532233 H,0,2.1123490465,-0.6550566108,-0.0371634501 H,0,0.925103082,-0.8643097719,-2.1557155618 H,0,-0.5601557148,-1.4252032115,-1.3046108052 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.3926 calculate D2E/DX2 analytically ! ! R6 R(3,9) 2.3926 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.7768 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(5,13) 2.0207 calculate D2E/DX2 analytically ! ! R13 R(5,16) 2.3925 calculate D2E/DX2 analytically ! ! R14 R(8,12) 2.7774 calculate D2E/DX2 analytically ! ! R15 R(8,13) 2.3924 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.0758 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8232 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0077 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 118.8686 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.5104 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 118.1875 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.1874 calculate D2E/DX2 analytically ! ! A7 A(4,5,7) 119.0096 calculate D2E/DX2 analytically ! ! A8 A(4,5,8) 118.8798 calculate D2E/DX2 analytically ! ! A9 A(7,5,8) 113.8176 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 113.8169 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 119.0136 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 118.878 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 120.4928 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 118.1926 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.193 calculate D2E/DX2 analytically ! ! A16 A(12,13,15) 119.011 calculate D2E/DX2 analytically ! ! A17 A(12,13,16) 118.8825 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 113.8097 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.7835 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -18.0898 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 35.7992 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -164.5072 calculate D2E/DX2 analytically ! ! D5 D(1,4,5,7) 177.756 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,8) -35.8149 calculate D2E/DX2 analytically ! ! D7 D(6,4,5,7) 18.0623 calculate D2E/DX2 analytically ! ! D8 D(6,4,5,8) 164.4915 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) -177.7657 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) -18.0927 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) 35.8028 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) -164.5242 calculate D2E/DX2 analytically ! ! D13 D(9,12,13,15) 177.7583 calculate D2E/DX2 analytically ! ! D14 D(9,12,13,16) -35.822 calculate D2E/DX2 analytically ! ! D15 D(14,12,13,15) 18.0853 calculate D2E/DX2 analytically ! ! D16 D(14,12,13,16) 164.505 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 -0.376398 0.904886 1.230928 2 1 0 -0.924737 0.864943 2.155846 3 1 0 0.560631 1.425105 1.304137 4 6 0 -1.078439 0.952925 0.033079 5 6 0 -0.402674 0.958897 -1.180777 6 1 0 -2.112304 0.655332 0.037686 7 1 0 -0.971036 0.959679 -2.094413 8 1 0 0.532689 1.482492 -1.251302 9 6 0 0.402312 -0.959049 1.180596 10 1 0 0.970203 -0.960092 2.094517 11 1 0 -0.533166 -1.482485 1.250564 12 6 0 1.078579 -0.952952 -0.032897 13 6 0 0.376689 -0.904774 -1.230853 14 1 0 2.112349 -0.655057 -0.037163 15 1 0 0.925103 -0.864310 -2.155716 16 1 0 -0.560156 -1.425203 -1.304611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075985 0.000000 3 H 1.074249 1.801529 0.000000 4 C 1.389249 2.130142 2.127226 0.000000 5 C 2.412452 3.378524 2.705568 1.389294 0.000000 6 H 2.121197 2.437387 3.056310 1.075854 2.121236 7 H 3.378533 4.251567 3.756695 2.130212 1.075996 8 H 2.705833 3.756875 2.556235 2.127394 1.074257 9 C 2.020687 2.457462 2.392597 2.676764 3.146840 10 H 2.457083 2.631598 2.545901 3.479381 4.036688 11 H 2.392593 2.546229 3.106982 2.776835 3.448013 12 C 2.676896 3.479743 2.776884 2.879139 2.677107 13 C 3.146804 4.036749 3.447948 2.676932 2.020689 14 H 3.199271 4.042719 2.921299 3.573747 3.199693 15 H 4.036497 5.000179 4.164713 3.479561 2.457149 16 H 3.448484 4.165627 4.023181 2.777323 2.392503 6 7 8 9 10 6 H 0.000000 7 H 2.437410 0.000000 8 H 3.056415 1.801487 0.000000 9 C 3.199339 4.036494 3.448514 0.000000 10 H 4.042524 5.000106 4.165589 1.075989 0.000000 11 H 2.921474 4.164705 4.023241 1.074244 1.801463 12 C 3.573975 3.479788 2.777389 1.389223 2.130185 13 C 3.199721 2.457292 2.392445 2.412196 3.378373 14 H 4.423847 4.043131 2.922084 2.121220 2.437540 15 H 4.043040 2.631736 2.545473 3.378352 4.251551 16 H 2.922252 2.545638 3.106742 2.705531 3.756647 11 12 13 14 15 11 H 0.000000 12 C 2.127299 0.000000 13 C 2.705369 1.389269 0.000000 14 H 3.056408 1.075844 2.121266 0.000000 15 H 3.756519 2.130204 1.075995 2.437540 0.000000 16 H 2.555959 2.127376 1.074228 3.056441 1.801381 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977133 -1.206188 0.256900 2 1 0 -1.300978 -2.125816 -0.198241 3 1 0 -0.822915 -1.277781 1.317608 4 6 0 -1.412471 -0.000078 -0.277694 5 6 0 -0.977222 1.206264 0.256567 6 1 0 -1.804180 -0.000239 -1.279705 7 1 0 -1.300771 2.125750 -0.199096 8 1 0 -0.823194 1.278454 1.317271 9 6 0 0.977128 -1.206083 -0.256947 10 1 0 1.300590 -2.125854 0.198185 11 1 0 0.822916 -1.277712 -1.317649 12 6 0 1.412574 -0.000105 0.277790 13 6 0 0.977220 1.206113 -0.256601 14 1 0 1.803975 -0.000278 1.279911 15 1 0 1.300694 2.125696 0.198918 16 1 0 0.823293 1.278247 -1.317293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906462 4.0332040 2.4714959 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7540718758 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: C:\Users\user\Desktop\chair ts calc.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= 4495564. SCF Done: E(RHF) = -231.619322421 A.U. after 1 cycles Convg = 0.2881D-08 -V/T = 2.0017 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= 4252182. 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. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 1.11D-15 Conv= 1.00D-12. Inverted reduced A of dimension 30 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= 4252374. 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. Inv2: IOpt= 1 Iter= 1 AM= 3.12D-15 Conv= 1.00D-12. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15033 -1.10052 -1.03226 -0.95520 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65469 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50791 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33706 -0.28109 Alpha virt. eigenvalues -- 0.14418 0.20670 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34104 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53030 0.53981 Alpha virt. eigenvalues -- 0.57312 0.57356 0.87999 0.88841 0.89367 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98264 1.06961 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12128 1.14691 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28951 1.29574 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38373 1.40630 1.41955 1.43378 Alpha virt. eigenvalues -- 1.45975 1.48853 1.61261 1.62744 1.67678 Alpha virt. eigenvalues -- 1.77710 1.95825 2.00060 2.28240 2.30794 Alpha virt. eigenvalues -- 2.75403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373069 0.387648 0.397080 0.438437 -0.112808 -0.042385 2 H 0.387648 0.471743 -0.024072 -0.044485 0.003384 -0.002378 3 H 0.397080 -0.024072 0.474403 -0.049748 0.000555 0.002275 4 C 0.438437 -0.044485 -0.049748 5.303667 0.438464 0.407683 5 C -0.112808 0.003384 0.000555 0.438464 5.373001 -0.042378 6 H -0.042385 -0.002378 0.002275 0.407683 -0.042378 0.468743 7 H 0.003384 -0.000062 -0.000042 -0.044483 0.387640 -0.002378 8 H 0.000555 -0.000042 0.001855 -0.049722 0.397074 0.002274 9 C 0.093334 -0.010540 -0.020980 -0.055788 -0.018454 0.000215 10 H -0.010557 -0.000292 -0.000562 0.001082 0.000187 -0.000016 11 H -0.020979 -0.000560 0.000958 -0.006384 0.000461 0.000398 12 C -0.055793 0.001082 -0.006382 -0.052643 -0.055765 0.000010 13 C -0.018454 0.000187 0.000461 -0.055766 0.093347 0.000218 14 H 0.000215 -0.000016 0.000398 0.000010 0.000218 0.000004 15 H 0.000187 0.000000 -0.000011 0.001083 -0.010554 -0.000016 16 H 0.000460 -0.000011 -0.000005 -0.006378 -0.020982 0.000397 7 8 9 10 11 12 1 C 0.003384 0.000555 0.093334 -0.010557 -0.020979 -0.055793 2 H -0.000062 -0.000042 -0.010540 -0.000292 -0.000560 0.001082 3 H -0.000042 0.001855 -0.020980 -0.000562 0.000958 -0.006382 4 C -0.044483 -0.049722 -0.055788 0.001082 -0.006384 -0.052643 5 C 0.387640 0.397074 -0.018454 0.000187 0.000461 -0.055765 6 H -0.002378 0.002274 0.000215 -0.000016 0.000398 0.000010 7 H 0.471774 -0.024081 0.000187 0.000000 -0.000011 0.001082 8 H -0.024081 0.474392 0.000460 -0.000011 -0.000005 -0.006376 9 C 0.000187 0.000460 5.373030 0.387641 0.397079 0.438473 10 H 0.000000 -0.000011 0.387641 0.471754 -0.024078 -0.044476 11 H -0.000011 -0.000005 0.397079 -0.024078 0.474390 -0.049728 12 C 0.001082 -0.006376 0.438473 -0.044476 -0.049728 5.303666 13 C -0.010543 -0.020984 -0.112899 0.003387 0.000553 0.438483 14 H -0.000016 0.000397 -0.042378 -0.002377 0.002274 0.407693 15 H -0.000291 -0.000564 0.003387 -0.000062 -0.000042 -0.044477 16 H -0.000562 0.000958 0.000552 -0.000042 0.001855 -0.049715 13 14 15 16 1 C -0.018454 0.000215 0.000187 0.000460 2 H 0.000187 -0.000016 0.000000 -0.000011 3 H 0.000461 0.000398 -0.000011 -0.000005 4 C -0.055766 0.000010 0.001083 -0.006378 5 C 0.093347 0.000218 -0.010554 -0.020982 6 H 0.000218 0.000004 -0.000016 0.000397 7 H -0.010543 -0.000016 -0.000291 -0.000562 8 H -0.020984 0.000397 -0.000564 0.000958 9 C -0.112899 -0.042378 0.003387 0.000552 10 H 0.003387 -0.002377 -0.000062 -0.000042 11 H 0.000553 0.002274 -0.000042 0.001855 12 C 0.438483 0.407693 -0.044477 -0.049715 13 C 5.372988 -0.042371 0.387637 0.397074 14 H -0.042371 0.468723 -0.002378 0.002274 15 H 0.387637 -0.002378 0.471794 -0.024090 16 H 0.397074 0.002274 -0.024090 0.474394 Mulliken atomic charges: 1 1 C -0.433394 2 H 0.218415 3 H 0.223817 4 C -0.225028 5 C -0.433389 6 H 0.207334 7 H 0.218403 8 H 0.223821 9 C -0.433319 10 H 0.218423 11 H 0.223819 12 C -0.225133 13 C -0.433318 14 H 0.207330 15 H 0.218399 16 H 0.223821 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008838 2 H 0.000000 3 H 0.000000 4 C -0.017694 5 C 0.008835 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.008923 10 H 0.000000 11 H 0.000000 12 C -0.017803 13 C 0.008901 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084100 2 H 0.018027 3 H -0.009722 4 C -0.212302 5 C 0.084068 6 H 0.027428 7 H 0.018005 8 H -0.009707 9 C 0.084301 10 H 0.018011 11 H -0.009720 12 C -0.212539 13 C 0.084333 14 H 0.027473 15 H 0.017969 16 H -0.009725 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092406 2 H 0.000000 3 H 0.000000 4 C -0.184873 5 C 0.092366 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092592 10 H 0.000000 11 H 0.000000 12 C -0.185066 13 C 0.092576 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= -0.0002 Z= -0.0002 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3761 YY= -35.6415 ZZ= -36.8755 XY= 0.0005 XZ= 2.0239 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4117 YY= 3.3229 ZZ= 2.0889 XY= 0.0005 XZ= 2.0239 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0061 YYY= -0.0014 ZZZ= 0.0005 XYY= -0.0017 XXY= -0.0025 XXZ= -0.0017 XZZ= 0.0006 YZZ= 0.0015 YYZ= -0.0007 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6991 YYYY= -308.2142 ZZZZ= -86.5003 XXXY= 0.0038 XXXZ= 13.2293 YYYX= 0.0021 YYYZ= -0.0011 ZZZX= 2.6523 ZZZY= 0.0002 XXYY= -111.4898 XXZZ= -73.4686 YYZZ= -68.8244 XXYZ= -0.0003 YYXZ= 4.0233 ZZXY= 0.0000 N-N= 2.317540718758D+02 E-N=-1.001848759138D+03 KE= 2.312264798633D+02 Exact polarizability: 64.159 0.000 70.945 5.797 0.000 49.769 Approx polarizability: 63.863 0.000 69.197 7.394 0.000 45.881 Full mass-weighted force constant matrix: Low frequencies --- -817.8515 -0.3878 0.0005 0.0006 0.0007 3.5398 Low frequencies --- 3.9292 209.5538 395.8689 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0429141 2.5570094 0.4527873 Diagonal vibrational hyperpolarizability: -0.0345682 0.0139692 -0.0100746 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 -- -817.8515 209.5538 395.8689 Red. masses -- 9.8878 2.2190 6.7653 Frc consts -- 3.8967 0.0574 0.6247 IR Inten -- 5.8478 1.5762 0.0000 Raman Activ -- 0.0000 0.0000 16.9463 Depolar (P) -- 0.6277 0.4234 0.3833 Depolar (U) -- 0.7713 0.5949 0.5542 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 3 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 10 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 11 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 13 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 14 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 15 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 16 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.1563 422.0384 497.0867 Red. masses -- 4.3762 1.9980 1.8038 Frc consts -- 0.4530 0.2097 0.2626 IR Inten -- 0.0000 6.3596 0.0000 Raman Activ -- 17.2276 0.0000 3.8802 Depolar (P) -- 0.7500 0.5660 0.5426 Depolar (U) -- 0.8571 0.7229 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 2 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 3 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 5 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 9 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 10 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 11 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 13 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.0154 574.7060 876.1466 Red. masses -- 1.5776 2.6367 1.6029 Frc consts -- 0.2591 0.5131 0.7249 IR Inten -- 1.2907 0.0000 171.6392 Raman Activ -- 0.0000 36.1965 0.0004 Depolar (P) -- 0.7500 0.7495 0.6909 Depolar (U) -- 0.8571 0.8568 0.8172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 2 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 0.36 -0.03 -0.11 3 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 4 6 0.10 0.00 0.05 0.22 0.00 0.02 -0.15 0.00 0.01 5 6 -0.05 0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 6 1 0.36 0.00 -0.06 0.58 0.00 -0.13 0.33 0.00 -0.18 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 0.36 0.03 -0.11 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 10 1 0.00 -0.03 -0.24 0.06 0.01 0.02 0.36 0.03 -0.11 11 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 12 6 0.10 0.00 0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 13 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 0.33 0.00 -0.18 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 0.36 -0.03 -0.12 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 10 11 12 A A A Frequencies -- 876.6365 905.1753 909.5790 Red. masses -- 1.3913 1.1815 1.1447 Frc consts -- 0.6300 0.5704 0.5580 IR Inten -- 0.0067 30.1907 0.0001 Raman Activ -- 9.7521 0.0000 0.7401 Depolar (P) -- 0.7223 0.7239 0.7500 Depolar (U) -- 0.8387 0.8398 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 2 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 3 1 0.14 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 4 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 5 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 6 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 7 1 -0.31 0.02 0.16 0.42 0.02 -0.17 0.21 -0.11 -0.25 8 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 9 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 10 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 -0.21 0.11 0.26 11 1 -0.13 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 12 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 6 0.01 0.04 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 14 1 0.41 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 15 1 0.30 0.02 -0.16 -0.42 0.02 0.17 0.21 0.11 -0.25 16 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.0862 1087.1830 1097.1318 Red. masses -- 1.2972 1.9465 1.2733 Frc consts -- 0.7938 1.3556 0.9030 IR Inten -- 3.4913 0.0000 38.4569 Raman Activ -- 0.0000 36.3617 0.0000 Depolar (P) -- 0.2162 0.1281 0.7497 Depolar (U) -- 0.3556 0.2272 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 3 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 4 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 6 0.00 0.01 -0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 6 1 0.00 -0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 7 1 -0.02 0.15 0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 8 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 9 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 10 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 11 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 12 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 6 0.00 0.01 0.08 -0.03 0.12 0.02 0.01 0.06 0.02 14 1 0.00 -0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 15 1 0.01 0.15 -0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 16 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.3694 1135.3554 1137.1988 Red. masses -- 1.0525 1.7025 1.0261 Frc consts -- 0.7604 1.2930 0.7818 IR Inten -- 0.0000 4.2974 2.7722 Raman Activ -- 3.5557 0.0000 0.0000 Depolar (P) -- 0.7500 0.7176 0.7369 Depolar (U) -- 0.8571 0.8356 0.8485 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 2 1 -0.26 0.16 -0.10 0.31 -0.27 0.09 0.24 -0.12 0.06 3 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 4 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 5 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 6 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 7 1 0.26 0.16 0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 8 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 1 -0.26 -0.16 -0.10 0.31 0.26 0.10 -0.24 -0.12 -0.06 11 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 12 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 13 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 14 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 15 1 0.26 -0.16 0.10 0.31 -0.26 0.10 0.24 -0.12 0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.9056 1221.9071 1247.2721 Red. masses -- 1.2573 1.1709 1.2331 Frc consts -- 1.0052 1.0300 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9716 12.5680 7.7194 Depolar (P) -- 0.6643 0.0860 0.7500 Depolar (U) -- 0.7983 0.1584 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 2 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 3 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 5 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 6 1 -0.19 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 7 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 8 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 10 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 11 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 15 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 16 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.0489 1367.8502 1391.5361 Red. masses -- 1.3423 1.4596 1.8724 Frc consts -- 1.2697 1.6090 2.1362 IR Inten -- 6.1921 2.9416 0.0000 Raman Activ -- 0.0000 0.0001 23.8784 Depolar (P) -- 0.7458 0.3973 0.2106 Depolar (U) -- 0.8544 0.5686 0.3479 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 3 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.06 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 11 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 0.08 0.06 0.20 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8791 1414.3864 1575.2227 Red. masses -- 1.3655 1.9620 1.4007 Frc consts -- 1.6038 2.3125 2.0478 IR Inten -- 0.0003 1.1729 4.9120 Raman Activ -- 26.1149 0.0069 0.0000 Depolar (P) -- 0.7500 0.7498 0.6658 Depolar (U) -- 0.8571 0.8570 0.7994 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 3 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 6 1 0.00 0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 7 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.08 -0.20 -0.04 -0.12 -0.38 -0.04 0.00 -0.14 0.03 9 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 10 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 11 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 6 -0.03 0.05 -0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 14 1 0.00 -0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 15 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.08 0.20 -0.04 -0.12 0.38 -0.04 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9615 1677.7247 1679.4704 Red. masses -- 1.2441 1.4322 1.2231 Frc consts -- 1.8905 2.3751 2.0327 IR Inten -- 0.0000 0.1985 11.5113 Raman Activ -- 18.3231 0.0000 0.0113 Depolar (P) -- 0.7500 0.5115 0.7476 Depolar (U) -- 0.8571 0.6768 0.8555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 2 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.33 3 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.08 -0.33 -0.05 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 5 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.16 0.33 8 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.08 0.34 -0.05 9 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 10 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.31 11 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.32 -0.04 12 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 13 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 15 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.31 16 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.32 -0.04 31 32 33 A A A Frequencies -- 1680.7208 1732.0109 3299.2054 Red. masses -- 1.2186 2.5166 1.0604 Frc consts -- 2.0281 4.4479 6.8007 IR Inten -- 0.0069 0.0000 19.0002 Raman Activ -- 18.7392 3.3408 0.0504 Depolar (P) -- 0.7470 0.7500 0.6336 Depolar (U) -- 0.8552 0.8571 0.7757 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 2 1 -0.05 0.15 -0.32 -0.03 0.02 -0.22 0.11 0.31 0.16 3 1 0.07 0.31 0.04 0.04 0.32 0.06 -0.04 0.01 -0.25 4 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 6 0.01 0.05 0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 6 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 7 1 -0.05 -0.15 -0.32 0.03 0.02 0.22 0.11 -0.33 0.17 8 1 0.07 -0.31 0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.27 9 6 -0.01 -0.06 -0.04 0.02 0.12 0.03 0.00 0.03 0.01 10 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.11 -0.31 0.16 11 1 -0.07 0.33 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.25 12 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 6 -0.01 0.06 -0.04 -0.02 0.11 -0.03 0.00 -0.03 0.01 14 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 15 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.11 0.33 0.17 16 1 -0.08 -0.33 -0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.26 34 35 36 A A A Frequencies -- 3299.6862 3304.0040 3306.0474 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8395 6.8073 IR Inten -- 0.0185 0.0017 42.1390 Raman Activ -- 48.6022 149.0636 0.0051 Depolar (P) -- 0.7499 0.2685 0.4246 Depolar (U) -- 0.8571 0.4234 0.5961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 2 1 -0.11 -0.33 -0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 3 1 0.05 -0.01 0.33 0.04 -0.01 0.23 -0.06 0.02 -0.33 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 6 1 0.00 0.00 0.01 0.14 0.00 0.36 0.00 0.00 0.00 7 1 0.11 -0.31 0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 8 1 -0.05 -0.01 -0.32 0.04 0.01 0.23 0.05 0.02 0.33 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 1 -0.11 0.33 -0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 11 1 0.05 0.01 0.33 -0.04 -0.01 -0.23 0.06 0.02 0.34 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 14 1 0.00 0.00 0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 15 1 0.10 0.31 0.16 0.10 0.30 0.16 0.11 0.31 0.16 16 1 -0.05 0.01 -0.31 -0.04 0.01 -0.23 -0.06 0.02 -0.34 37 38 39 A A A Frequencies -- 3316.8894 3319.4728 3372.4776 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0351 7.4692 IR Inten -- 26.5528 0.0154 6.2521 Raman Activ -- 0.1844 319.8391 0.0050 Depolar (P) -- 0.1388 0.1415 0.7434 Depolar (U) -- 0.2438 0.2480 0.8528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 2 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 3 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 0.06 -0.03 0.36 4 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 5 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 6 1 0.24 0.00 0.59 -0.20 0.00 -0.51 0.00 0.00 0.00 7 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 -0.06 -0.03 -0.36 9 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 10 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 11 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.27 -0.06 -0.03 -0.36 12 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 13 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 14 1 0.23 0.00 0.57 0.21 0.00 0.53 0.00 0.00 0.00 15 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 16 1 -0.04 0.01 -0.21 -0.04 0.02 -0.27 0.06 -0.03 0.36 40 41 42 A A A Frequencies -- 3378.1069 3378.4669 3382.9870 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4937 7.4888 7.4994 IR Inten -- 0.0022 0.0004 43.2990 Raman Activ -- 124.5115 93.6003 0.0059 Depolar (P) -- 0.6441 0.7484 0.7225 Depolar (U) -- 0.7835 0.8561 0.8389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.05 0.01 0.02 0.04 2 1 0.09 0.26 0.12 0.10 0.31 0.15 -0.09 -0.27 -0.13 3 1 0.05 -0.03 0.31 0.06 -0.03 0.41 -0.06 0.03 -0.36 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 6 1 0.06 0.00 0.16 0.01 0.00 0.02 -0.06 0.00 -0.16 7 1 0.10 -0.31 0.15 -0.08 0.25 -0.12 -0.09 0.27 -0.13 8 1 0.06 0.03 0.39 -0.05 -0.02 -0.33 -0.06 -0.03 -0.36 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 10 1 -0.10 0.31 -0.15 0.08 -0.25 0.12 -0.09 0.27 -0.13 11 1 -0.06 -0.03 -0.38 0.05 0.02 0.34 -0.06 -0.03 -0.37 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 0.02 0.04 0.01 0.02 0.05 0.01 0.02 0.04 14 1 -0.06 0.00 -0.16 -0.01 0.00 -0.02 -0.06 0.00 -0.16 15 1 -0.08 -0.25 -0.12 -0.10 -0.31 -0.15 -0.09 -0.27 -0.13 16 1 -0.05 0.02 -0.30 -0.06 0.03 -0.41 -0.06 0.03 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 393.13446 447.47085 730.22221 X 0.99990 0.00003 0.01381 Y -0.00003 1.00000 0.00000 Z -0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19356 0.11861 Rotational constants (GHZ): 4.59065 4.03320 2.47150 1 imaginary frequencies ignored. Zero-point vibrational energy 400704.3 (Joules/Mol) 95.77063 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 569.57 603.07 607.22 715.20 (Kelvin) 759.70 826.87 1260.58 1261.28 1302.34 1308.68 1466.24 1564.21 1578.53 1593.26 1633.52 1636.17 1676.04 1758.05 1794.54 1823.00 1968.03 2002.11 2031.38 2034.98 2266.39 2310.62 2413.87 2416.38 2418.18 2491.97 4746.81 4747.51 4753.72 4756.66 4772.26 4775.98 4852.24 4860.34 4860.85 4867.36 Zero-point correction= 0.152620 (Hartree/Particle) Thermal correction to Energy= 0.157980 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124114 Sum of electronic and zero-point Energies= -231.466702 Sum of electronic and thermal Energies= -231.461343 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495208 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.356 14.888 7.780 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.815872D-57 -57.088378 -131.450849 Total V=0 0.129389D+14 13.111897 30.191258 Vib (Bot) 0.217569D-69 -69.662402 -160.403609 Vib (Bot) 1 0.947975D+00 -0.023203 -0.053427 Vib (Bot) 2 0.451598D+00 -0.345248 -0.794963 Vib (Bot) 3 0.419181D+00 -0.377598 -0.869451 Vib (Bot) 4 0.415402D+00 -0.381532 -0.878509 Vib (Bot) 5 0.331487D+00 -0.479534 -1.104168 Vib (Bot) 6 0.303447D+00 -0.517918 -1.192550 Vib (Bot) 7 0.266552D+00 -0.574217 -1.322184 Vib (V=0) 0.345043D+01 0.537873 1.238498 Vib (V=0) 1 0.157175D+01 0.196385 0.452192 Vib (V=0) 2 0.117375D+01 0.069576 0.160205 Vib (V=0) 3 0.115247D+01 0.061628 0.141905 Vib (V=0) 4 0.115005D+01 0.060715 0.139801 Vib (V=0) 5 0.109990D+01 0.041354 0.095222 Vib (V=0) 6 0.108488D+01 0.035380 0.081466 Vib (V=0) 7 0.106661D+01 0.028007 0.064488 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128300D+06 5.108227 11.762127 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006022 0.000004669 -0.000037274 2 1 0.000003795 -0.000011803 0.000004031 3 1 0.000002819 -0.000017766 0.000011305 4 6 -0.000012815 -0.000003195 -0.000036462 5 6 0.000015475 -0.000031589 0.000033259 6 1 -0.000000657 0.000000636 -0.000001700 7 1 -0.000004122 0.000005949 0.000008360 8 1 -0.000007841 -0.000010404 0.000011695 9 6 0.000004011 0.000020697 0.000064684 10 1 0.000008978 -0.000009854 -0.000002373 11 1 -0.000001037 0.000009677 -0.000006527 12 6 -0.000037243 0.000035815 -0.000027719 13 6 0.000019547 0.000022129 -0.000048271 14 1 0.000005822 -0.000011975 -0.000001839 15 1 0.000011505 -0.000004597 0.000005811 16 1 -0.000014258 0.000001611 0.000023020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064684 RMS 0.000019917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047286 RMS 0.000017424 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 --- -0.07780 0.01251 0.01382 0.01729 0.02154 Eigenvalues --- 0.02289 0.03117 0.03327 0.04119 0.04755 Eigenvalues --- 0.05005 0.06176 0.06918 0.10732 0.11579 Eigenvalues --- 0.12728 0.12947 0.13892 0.14249 0.15870 Eigenvalues --- 0.16200 0.16519 0.16860 0.21750 0.22421 Eigenvalues --- 0.26049 0.29840 0.35933 0.36862 0.38893 Eigenvalues --- 0.39274 0.39286 0.39325 0.39433 0.39577 Eigenvalues --- 0.39960 0.41692 0.43922 0.49901 0.51859 Eigenvalues --- 0.61006 0.713531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00366 0.01661 0.16029 -0.53560 -0.08790 R6 R7 R8 R9 R10 1 -0.10526 -0.15947 -0.00007 -0.02048 -0.00373 R11 R12 R13 R14 R15 1 -0.01602 0.53562 0.10523 0.02055 0.08776 R16 R17 R18 R19 R20 1 0.00373 0.01604 0.15944 -0.16031 0.00007 R21 R22 A1 A2 A3 1 -0.00366 -0.01661 -0.01396 -0.05450 -0.06681 A4 A5 A6 A7 A8 1 -0.00269 -0.01792 0.02010 0.05643 0.06185 A9 A10 A11 A12 A13 1 0.01537 -0.01535 -0.05643 -0.06184 0.00271 A14 A15 A16 A17 A18 1 -0.02012 0.01792 0.05449 0.06684 0.01392 D1 D2 D3 D4 D5 1 -0.12060 -0.11820 0.13182 0.13422 -0.12160 D6 D7 D8 D9 D10 1 0.12848 -0.11646 0.13362 -0.12167 -0.11654 D11 D12 D13 D14 D15 1 0.12836 0.13350 -0.12064 0.13184 -0.11822 D16 1 0.13426 Angle between quadratic step and forces= 62.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034602 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R2 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R3 2.62530 -0.00001 0.00000 0.00004 0.00004 2.62534 R4 3.81855 0.00000 0.00000 -0.00048 -0.00048 3.81806 R5 4.52134 -0.00004 0.00000 -0.00065 -0.00065 4.52070 R6 4.52135 -0.00001 0.00000 -0.00065 -0.00065 4.52070 R7 2.62539 -0.00005 0.00000 -0.00005 -0.00005 2.62534 R8 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R9 5.24746 0.00002 0.00000 0.00007 0.00007 5.24753 R10 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R11 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R12 3.81855 -0.00002 0.00000 -0.00049 -0.00049 3.81806 R13 4.52118 -0.00002 0.00000 -0.00048 -0.00048 4.52070 R14 5.24851 -0.00001 0.00000 -0.00098 -0.00098 5.24753 R15 4.52107 0.00001 0.00000 -0.00037 -0.00037 4.52070 R16 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R17 2.03003 0.00001 0.00000 -0.00001 -0.00001 2.03002 R18 2.62525 0.00004 0.00000 0.00009 0.00009 2.62534 R19 2.62534 0.00001 0.00000 0.00000 0.00000 2.62534 R20 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R21 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R22 2.03000 0.00002 0.00000 0.00002 0.00002 2.03002 A1 1.98659 -0.00001 0.00000 -0.00008 -0.00008 1.98651 A2 2.07708 0.00000 0.00000 0.00000 0.00000 2.07707 A3 2.07465 0.00002 0.00000 0.00010 0.00010 2.07474 A4 2.10330 -0.00003 0.00000 -0.00016 -0.00016 2.10314 A5 2.06276 0.00002 0.00000 0.00007 0.00007 2.06283 A6 2.06276 0.00001 0.00000 0.00007 0.00007 2.06283 A7 2.07711 -0.00001 0.00000 -0.00003 -0.00003 2.07707 A8 2.07484 0.00000 0.00000 -0.00010 -0.00010 2.07474 A9 1.98649 0.00001 0.00000 0.00002 0.00002 1.98651 A10 1.98648 0.00001 0.00000 0.00003 0.00003 1.98651 A11 2.07718 -0.00001 0.00000 -0.00010 -0.00010 2.07707 A12 2.07481 -0.00002 0.00000 -0.00007 -0.00007 2.07474 A13 2.10300 0.00005 0.00000 0.00015 0.00015 2.10314 A14 2.06285 -0.00002 0.00000 -0.00002 -0.00002 2.06283 A15 2.06286 -0.00002 0.00000 -0.00003 -0.00003 2.06283 A16 2.07713 -0.00001 0.00000 -0.00006 -0.00006 2.07707 A17 2.07489 -0.00003 0.00000 -0.00015 -0.00015 2.07474 A18 1.98635 0.00002 0.00000 0.00016 0.00016 1.98651 D1 -3.10291 0.00001 0.00000 0.00022 0.00022 -3.10268 D2 -0.31573 0.00001 0.00000 0.00016 0.00016 -0.31556 D3 0.62481 -0.00001 0.00000 0.00022 0.00022 0.62503 D4 -2.87119 -0.00001 0.00000 0.00016 0.00016 -2.87103 D5 3.10243 0.00001 0.00000 0.00026 0.00026 3.10268 D6 -0.62509 0.00001 0.00000 0.00006 0.00006 -0.62503 D7 0.31525 0.00001 0.00000 0.00032 0.00032 0.31556 D8 2.87092 0.00000 0.00000 0.00012 0.00012 2.87103 D9 -3.10260 -0.00002 0.00000 -0.00009 -0.00009 -3.10268 D10 -0.31578 0.00000 0.00000 0.00021 0.00021 -0.31556 D11 0.62488 -0.00001 0.00000 0.00016 0.00016 0.62503 D12 -2.87149 0.00001 0.00000 0.00045 0.00045 -2.87103 D13 3.10247 0.00002 0.00000 0.00022 0.00022 3.10268 D14 -0.62521 0.00001 0.00000 0.00018 0.00018 -0.62503 D15 0.31565 0.00000 0.00000 -0.00008 -0.00008 0.31556 D16 2.87115 -0.00002 0.00000 -0.00012 -0.00012 2.87103 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000834 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-5.622563D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0207 -DE/DX = 0.0 ! ! R5 R(1,11) 2.3926 -DE/DX = 0.0 ! ! R6 R(3,9) 2.3926 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R9 R(4,11) 2.7768 -DE/DX = 0.0 ! ! R10 R(5,7) 1.076 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R12 R(5,13) 2.0207 -DE/DX = 0.0 ! ! R13 R(5,16) 2.3925 -DE/DX = 0.0 ! ! R14 R(8,12) 2.7774 -DE/DX = 0.0 ! ! R15 R(8,13) 2.3924 -DE/DX = 0.0 ! ! R16 R(9,10) 1.076 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R18 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0758 -DE/DX = 0.0 ! ! R21 R(13,15) 1.076 -DE/DX = 0.0 ! ! R22 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8232 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0077 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8686 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.5104 -DE/DX = 0.0 ! ! A5 A(1,4,6) 118.1875 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1874 -DE/DX = 0.0 ! ! A7 A(4,5,7) 119.0096 -DE/DX = 0.0 ! ! A8 A(4,5,8) 118.8798 -DE/DX = 0.0 ! ! A9 A(7,5,8) 113.8176 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.8169 -DE/DX = 0.0 ! ! A11 A(10,9,12) 119.0136 -DE/DX = 0.0 ! ! A12 A(11,9,12) 118.878 -DE/DX = 0.0 ! ! A13 A(9,12,13) 120.4928 -DE/DX = 0.0 ! ! A14 A(9,12,14) 118.1926 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.193 -DE/DX = 0.0 ! ! A16 A(12,13,15) 119.011 -DE/DX = 0.0 ! ! A17 A(12,13,16) 118.8825 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.8097 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7835 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.0898 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 35.7992 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.5072 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 177.756 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -35.8149 -DE/DX = 0.0 ! ! D7 D(6,4,5,7) 18.0623 -DE/DX = 0.0 ! ! D8 D(6,4,5,8) 164.4915 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) -177.7657 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) -18.0927 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) 35.8028 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) -164.5242 -DE/DX = 0.0 ! ! D13 D(9,12,13,15) 177.7583 -DE/DX = 0.0 ! ! D14 D(9,12,13,16) -35.822 -DE/DX = 0.0 ! ! D15 D(14,12,13,15) 18.0853 -DE/DX = 0.0 ! ! D16 D(14,12,13,16) 164.505 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|24-Oct-2012|0||#N GEOM=ALLCHE CK GUESS=READ SCRF=CHECK GENCHK RHF/3-21G FREQ||Title Card Required||0 ,1|C,-0.3763975812,0.9048857813,1.2309280276|H,-0.9247365288,0.8649434 664,2.1558460002|H,0.5606309534,1.4251049496,1.3041365613|C,-1.0784385 703,0.9529249008,0.0330788026|C,-0.4026736054,0.9588971208,-1.18077659 04|H,-2.1123044557,0.6553323254,0.0376863414|H,-0.9710355474,0.9596791 626,-2.0944127696|H,0.5326889627,1.4824921123,-1.2513016536|C,0.402312 2201,-0.9590494606,1.1805960573|H,0.9702031002,-0.9600915012,2.0945166 09|H,-0.5331663979,-1.4824846848,1.2505641875|C,1.0785788523,-0.952951 7298,-0.0328973169|C,0.376689268,-0.9047743185,-1.2308532233|H,2.11234 90465,-0.6550566108,-0.0371634501|H,0.925103082,-0.8643097719,-2.15571 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Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Oct 24 13:24:56 2012.