Entering Link 1 = C:\G03W\l1.exe PID= 1608. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 17-Mar-2011 ****************************************** %mem=250MB %chk=D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_1\Gaussian Input\Boat_TSOp t(method1).chk --------------------------------------------------------- # 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=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Boat_TSOpt(method1) ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.4405 -2.58799 -1.89509 H 2.50807 -2.63262 -1.7713 C 0.66269 -3.45068 -1.13428 H 1.10589 -4.14122 -0.44406 H -0.40818 -3.45064 -1.21594 C 0.93083 -1.67147 -2.8052 H 1.5753 -1.0264 -3.3693 H -0.12665 -1.58254 -2.97034 C 1.07895 -1.03562 -0.38534 H 2.14705 -1.06625 -0.26192 C 0.31326 -1.91362 0.37024 H 0.76607 -2.60219 1.05618 H -0.75752 -1.92788 0.28867 C 0.5565 -0.12067 -1.28977 H 1.19191 0.53668 -1.84996 H -0.50213 -0.04536 -1.45427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.1954 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3414 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.6186 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.6899 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.5522 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.5626 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.179 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.3513 calculate D2E/DX2 analytically ! ! R14 R(3,13) 2.5221 calculate D2E/DX2 analytically ! ! R15 R(4,11) 2.5007 calculate D2E/DX2 analytically ! ! R16 R(5,11) 2.3235 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0722 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R19 R(6,9) 2.5064 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.2004 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.42 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.5539 calculate D2E/DX2 analytically ! ! R23 R(7,14) 2.4865 calculate D2E/DX2 analytically ! ! R24 R(8,14) 2.3298 calculate D2E/DX2 analytically ! ! R25 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R26 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R27 R(9,14) 1.3885 calculate D2E/DX2 analytically ! ! R28 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R29 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R30 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R31 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8473 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8473 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3054 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4197 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1212 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.4591 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 121.4197 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 121.1212 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 117.8473 calculate D2E/DX2 analytically ! ! A11 A(10,9,14) 117.8473 calculate D2E/DX2 analytically ! ! A12 A(11,9,14) 124.3054 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 121.4197 calculate D2E/DX2 analytically ! ! A14 A(9,11,13) 121.1212 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 117.4591 calculate D2E/DX2 analytically ! ! A16 A(9,14,15) 121.4197 calculate D2E/DX2 analytically ! ! A17 A(9,14,16) 121.1212 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D11 D(14,9,11,12) -180.0 calculate D2E/DX2 analytically ! ! D12 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(10,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D14 D(10,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D15 D(11,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D16 D(11,9,14,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 75 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 1.440504 -2.587991 -1.895095 2 1 0 2.508068 -2.632621 -1.771305 3 6 0 0.662694 -3.450685 -1.134279 4 1 0 1.105886 -4.141224 -0.444058 5 1 0 -0.408179 -3.450637 -1.215939 6 6 0 0.930828 -1.671474 -2.805202 7 1 0 1.575301 -1.026405 -3.369301 8 1 0 -0.126650 -1.582544 -2.970336 9 6 0 1.078950 -1.035619 -0.385343 10 1 0 2.147049 -1.066249 -0.261918 11 6 0 0.313264 -1.913624 0.370238 12 1 0 0.766073 -2.602188 1.056176 13 1 0 -0.757522 -1.927876 0.288669 14 6 0 0.556503 -0.120674 -1.289773 15 1 0 1.191905 0.536683 -1.849963 16 1 0 -0.502131 -0.045357 -1.454270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075643 0.000000 3 C 1.388549 2.116703 0.000000 4 H 2.151745 2.450220 1.072225 0.000000 5 H 2.150126 3.079299 1.073983 1.834422 0.000000 6 C 1.388549 2.116703 2.455498 3.421302 2.735712 7 H 2.151745 2.450220 3.421302 4.298778 3.801061 8 H 2.150126 3.079299 2.735712 3.801061 2.578166 9 C 2.195434 2.552192 2.562560 3.106277 2.955293 10 H 2.341403 2.205018 2.941064 3.251564 3.622797 11 C 2.618620 3.149655 2.179043 2.500706 2.323542 12 H 3.027385 3.321163 2.351324 2.175961 2.694669 13 H 3.167948 3.924823 2.522051 2.984642 2.169030 14 C 2.689893 3.217197 3.335330 4.145102 3.467668 15 H 3.134873 3.432632 4.085507 4.885364 4.342923 16 H 3.230039 3.981928 3.613235 4.514684 3.414903 6 7 8 9 10 6 C 0.000000 7 H 1.072225 0.000000 8 H 1.073983 1.834422 0.000000 9 C 2.506386 3.024972 2.904270 0.000000 10 H 2.883363 3.159796 3.573765 1.075643 0.000000 11 C 3.243985 4.045250 3.385642 1.388549 2.116703 12 H 3.975376 4.766843 4.248461 2.151745 2.450220 13 H 3.533880 4.431192 3.337419 2.150126 3.079299 14 C 2.200368 2.486510 2.329818 1.388549 2.116703 15 H 2.420041 2.213283 2.735863 2.151745 2.450220 16 H 2.553947 2.990907 2.191434 2.150126 3.079299 11 12 13 14 15 11 C 0.000000 12 H 1.072225 0.000000 13 H 1.073983 1.834422 0.000000 14 C 2.455498 3.421302 2.735712 0.000000 15 H 3.421302 4.298778 3.801061 1.072225 0.000000 16 H 2.735712 3.801061 2.578166 1.073983 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316008 1.120239 -0.400749 2 1 0 -0.359990 1.279486 -1.463629 3 6 0 -1.478783 0.719367 0.243709 4 1 0 -2.393962 0.571650 -0.295081 5 1 0 -1.494354 0.545397 1.303393 6 6 0 0.899808 1.329059 0.236631 7 1 0 1.770177 1.639022 -0.307471 8 1 0 1.003063 1.185547 1.295962 9 6 0 0.284400 -0.989646 -0.489212 10 1 0 0.252834 -0.836756 -1.553466 11 6 0 -0.888553 -1.375922 0.145642 12 1 0 -1.799428 -1.518799 -0.401678 13 1 0 -0.916634 -1.543018 1.206175 14 6 0 1.495423 -0.787755 0.159428 15 1 0 2.374137 -0.489110 -0.377545 16 1 0 1.586437 -0.925469 1.220649 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4511766 4.2360662 2.5719563 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 233.5377461503 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.527097928 A.U. after 14 cycles Convg = 0.4763D-08 -V/T = 2.0006 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 47 vectors were produced by pass 4. 5 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.18D-15 Conv= 1.00D-12. Inverted reduced A of dimension 247 with in-core refinement. Isotropic polarizability for W= 0.000000 69.68 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 -- -11.17284 -11.16839 -11.16804 -11.16689 -11.16235 Alpha occ. eigenvalues -- -11.15216 -1.11163 -1.02345 -0.95587 -0.87045 Alpha occ. eigenvalues -- -0.79402 -0.72097 -0.67838 -0.62367 -0.62072 Alpha occ. eigenvalues -- -0.57238 -0.55679 -0.52849 -0.50883 -0.50443 Alpha occ. eigenvalues -- -0.47896 -0.28099 -0.26200 Alpha virt. eigenvalues -- 0.13137 0.15198 0.24171 0.27160 0.29195 Alpha virt. eigenvalues -- 0.33956 0.34424 0.34747 0.35343 0.37486 Alpha virt. eigenvalues -- 0.39485 0.43316 0.44730 0.48958 0.54941 Alpha virt. eigenvalues -- 0.58469 0.63430 0.84285 0.86213 0.95074 Alpha virt. eigenvalues -- 0.95795 0.97959 1.00047 1.00708 1.02020 Alpha virt. eigenvalues -- 1.05732 1.07651 1.14182 1.18435 1.20705 Alpha virt. eigenvalues -- 1.28535 1.29605 1.31081 1.33266 1.34063 Alpha virt. eigenvalues -- 1.36696 1.38769 1.39887 1.41397 1.45733 Alpha virt. eigenvalues -- 1.48594 1.50681 1.57767 1.68631 1.72245 Alpha virt. eigenvalues -- 1.82614 1.93439 2.04349 2.26977 2.75586 Alpha virt. eigenvalues -- 3.12961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.615682 0.411307 0.452533 -0.048540 -0.051392 0.468703 2 H 0.411307 0.447585 -0.040012 -0.001142 0.001797 -0.039387 3 C 0.452533 -0.040012 5.362950 0.396079 0.400180 -0.094028 4 H -0.048540 -0.001142 0.396079 0.455260 -0.020029 0.002433 5 H -0.051392 0.001797 0.400180 -0.020029 0.455111 0.002256 6 C 0.468703 -0.039387 -0.094028 0.002433 0.002256 5.371829 7 H -0.048253 -0.001159 0.002451 -0.000043 0.000002 0.396077 8 H -0.051778 0.001812 0.002049 0.000004 0.001135 0.400367 9 C -0.313710 -0.004990 -0.055056 0.001582 -0.000632 -0.063345 10 H -0.007199 -0.000543 -0.000416 0.000026 0.000047 -0.001099 11 C -0.065128 0.001287 0.011543 -0.009250 -0.015283 -0.019384 12 H 0.000325 0.000009 -0.011981 -0.001454 0.000003 0.000095 13 H 0.001894 -0.000012 -0.009460 0.000238 -0.001042 0.000419 14 C -0.058114 0.001127 -0.013026 0.000016 0.000461 0.004189 15 H 0.000873 -0.000007 0.000020 0.000000 -0.000004 -0.009521 16 H 0.001677 -0.000011 0.000216 -0.000002 -0.000004 -0.008601 7 8 9 10 11 12 1 C -0.048253 -0.051778 -0.313710 -0.007199 -0.065128 0.000325 2 H -0.001159 0.001812 -0.004990 -0.000543 0.001287 0.000009 3 C 0.002451 0.002049 -0.055056 -0.000416 0.011543 -0.011981 4 H -0.000043 0.000004 0.001582 0.000026 -0.009250 -0.001454 5 H 0.000002 0.001135 -0.000632 0.000047 -0.015283 0.000003 6 C 0.396077 0.400367 -0.063345 -0.001099 -0.019384 0.000095 7 H 0.456338 -0.020267 0.001124 0.000070 0.000058 -0.000001 8 H -0.020267 0.458774 -0.001375 0.000068 0.000723 -0.000007 9 C 0.001124 -0.001375 5.566485 0.410236 0.453394 -0.049045 10 H 0.000070 0.000068 0.410236 0.437039 -0.038529 -0.000807 11 C 0.000058 0.000723 0.453394 -0.038529 5.402140 0.398000 12 H -0.000001 -0.000007 -0.049045 -0.000807 0.398000 0.456478 13 H -0.000002 -0.000006 -0.054627 0.001783 0.402154 -0.020142 14 C -0.008558 -0.013900 0.465114 -0.038002 -0.087265 0.002412 15 H -0.001203 0.000024 -0.049083 -0.000843 0.002432 -0.000046 16 H 0.000232 -0.000917 -0.054133 0.001781 0.001813 0.000008 13 14 15 16 1 C 0.001894 -0.058114 0.000873 0.001677 2 H -0.000012 0.001127 -0.000007 -0.000011 3 C -0.009460 -0.013026 0.000020 0.000216 4 H 0.000238 0.000016 0.000000 -0.000002 5 H -0.001042 0.000461 -0.000004 -0.000004 6 C 0.000419 0.004189 -0.009521 -0.008601 7 H -0.000002 -0.008558 -0.001203 0.000232 8 H -0.000006 -0.013900 0.000024 -0.000917 9 C -0.054627 0.465114 -0.049083 -0.054133 10 H 0.001783 -0.038002 -0.000843 0.001781 11 C 0.402154 -0.087265 0.002432 0.001813 12 H -0.020142 0.002412 -0.000046 0.000008 13 H 0.462015 0.001680 0.000011 0.001351 14 C 0.001680 5.370075 0.396716 0.401235 15 H 0.000011 0.396716 0.454983 -0.020278 16 H 0.001351 0.401235 -0.020278 0.460107 Mulliken atomic charges: 1 1 C -0.308879 2 H 0.222338 3 C -0.404041 4 H 0.224823 5 H 0.227394 6 C -0.411003 7 H 0.223135 8 H 0.223295 9 C -0.251940 10 H 0.236390 11 C -0.438705 12 H 0.226152 13 H 0.213749 14 C -0.424161 15 H 0.225925 16 H 0.215527 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.086542 2 H 0.000000 3 C 0.048177 4 H 0.000000 5 H 0.000000 6 C 0.035427 7 H 0.000000 8 H 0.000000 9 C -0.015550 10 H 0.000000 11 C 0.001196 12 H 0.000000 13 H 0.000000 14 C 0.017292 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.232727 2 H 0.031216 3 C 0.020812 4 H 0.043546 5 H 0.036974 6 C -0.018056 7 H 0.046417 8 H 0.037460 9 C -0.014119 10 H 0.028007 11 C -0.094643 12 H 0.059319 13 H 0.028712 14 C -0.054042 15 H 0.052597 16 H 0.028526 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.201511 2 H 0.000000 3 C 0.101332 4 H 0.000000 5 H 0.000000 6 C 0.065821 7 H 0.000000 8 H 0.000000 9 C 0.013888 10 H 0.000000 11 C -0.006612 12 H 0.000000 13 H 0.000000 14 C 0.027081 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 558.2699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0149 Y= -0.0374 Z= 0.0017 Tot= 0.0403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9104 YY= -47.6989 ZZ= -35.6080 XY= 2.8581 XZ= 0.3431 YZ= -1.3926 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8287 YY= -7.9598 ZZ= 4.1311 XY= 2.8581 XZ= 0.3431 YZ= -1.3926 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5503 YYY= 0.0516 ZZZ= 0.9947 XYY= 0.5711 XXY= 0.6213 XXZ= -1.6186 XZZ= 0.0964 YZZ= -0.4148 YYZ= 0.0490 XYZ= -0.5265 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.1448 YYYY= -379.4798 ZZZZ= -90.7788 XXXY= 12.2981 XXXZ= 1.7674 YYYX= 11.3117 YYYZ= -6.5678 ZZZX= 0.7667 ZZZY= -3.2610 XXYY= -117.3181 XXZZ= -70.1470 YYZZ= -70.5907 XXYZ= -2.3575 YYXZ= 0.5188 ZZXY= 1.4020 N-N= 2.335377461503D+02 E-N=-1.005344436707D+03 KE= 2.313802040581D+02 Exact polarizability: 85.841 1.852 73.343 0.737 -1.873 49.863 Approx polarizability: 88.927 5.580 63.679 1.172 -2.855 47.651 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006817472 -0.078523294 -0.090538948 2 1 -0.001362578 0.000294538 0.000402736 3 6 0.008261792 0.031807948 -0.000543007 4 1 0.000437420 -0.004425650 -0.007402504 5 1 0.003431883 -0.011404766 -0.012332519 6 6 0.005810762 -0.008531649 0.027105986 7 1 0.000180556 -0.007336400 -0.004697726 8 1 0.003175690 -0.011690704 -0.010837782 9 6 -0.042324501 0.087429063 0.081728411 10 1 -0.002929937 -0.000341625 -0.001446696 11 6 0.017189657 0.003058623 -0.022553955 12 1 -0.001161226 0.011228402 0.008923778 13 1 0.001148373 0.007137496 0.006513459 14 6 0.015349236 -0.029979082 0.009832914 15 1 -0.001373731 0.006214278 0.009094515 16 1 0.000984075 0.005062822 0.006751335 ------------------------------------------------------------------- Cartesian Forces: Max 0.090538948 RMS 0.027275315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036158253 RMS 0.011479704 Search for a saddle point. Step number 1 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07355 0.00751 0.01023 0.01904 0.02137 Eigenvalues --- 0.02194 0.02267 0.02327 0.02335 0.02368 Eigenvalues --- 0.02516 0.02616 0.02701 0.04530 0.04829 Eigenvalues --- 0.05538 0.10588 0.11789 0.12068 0.12083 Eigenvalues --- 0.12283 0.12448 0.12745 0.13277 0.15507 Eigenvalues --- 0.15628 0.16365 0.20921 0.25497 0.34921 Eigenvalues --- 0.36203 0.36441 0.37081 0.38176 0.38882 Eigenvalues --- 0.39243 0.39799 0.40231 0.40446 0.45544 Eigenvalues --- 0.46195 0.483951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00016 -0.16935 0.16833 0.00479 0.00471 R6 R7 R8 R9 R10 1 0.08743 -0.09192 -0.00092 -0.01205 -0.00204 R11 R12 R13 R14 R15 1 0.04520 0.36480 0.09609 0.15544 0.17408 R16 R17 R18 R19 R20 1 0.05524 0.00971 0.00112 -0.02472 -0.35420 R21 R22 R23 R24 R25 1 -0.11563 -0.16319 -0.15773 -0.04477 0.00015 R26 R27 R28 R29 R30 1 -0.16767 0.16032 -0.00394 -0.01030 0.00583 R31 A1 A2 A3 A4 1 0.01120 0.02770 -0.03104 0.00333 0.01169 A5 A6 A7 A8 A9 1 0.01423 -0.02592 -0.01308 -0.01401 0.02709 A10 A11 A12 A13 A14 1 0.03163 -0.03119 -0.00044 0.00389 0.01935 A15 A16 A17 A18 D1 1 -0.02323 -0.00132 -0.01524 0.01656 0.19178 D2 D3 D4 D5 D6 1 -0.14473 0.18377 -0.15274 0.19011 -0.14229 D7 D8 D9 D10 D11 1 0.19812 -0.13428 -0.20278 0.14782 -0.21470 D12 D13 D14 D15 D16 1 0.13589 -0.20007 0.13350 -0.18814 0.14543 RFO step: Lambda0=9.275168933D-05 Lambda=-5.28835120D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.02061566 RMS(Int)= 0.00053828 Iteration 2 RMS(Cart)= 0.00040041 RMS(Int)= 0.00040057 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00040057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 -0.01150 0.00000 -0.00426 -0.00435 2.02832 R2 2.62398 -0.02730 0.00000 -0.01891 -0.01879 2.60518 R3 2.62398 -0.03047 0.00000 -0.01787 -0.01770 2.60628 R4 4.14877 0.03616 0.00000 0.12356 0.12334 4.27211 R5 4.42461 0.01961 0.00000 0.09745 0.09743 4.52204 R6 4.94848 0.00382 0.00000 0.04199 0.04195 4.99043 R7 5.08316 -0.00266 0.00000 0.01498 0.01483 5.09800 R8 4.82294 0.01961 0.00000 0.07632 0.07650 4.89944 R9 2.02621 -0.00330 0.00000 -0.00155 -0.00154 2.02468 R10 2.02953 -0.00583 0.00000 -0.00326 -0.00326 2.02627 R11 4.84254 0.00058 0.00000 0.03684 0.03666 4.87919 R12 4.11779 0.00531 0.00000 -0.00401 -0.00375 4.11405 R13 4.44336 0.00968 0.00000 0.04825 0.04838 4.49174 R14 4.76599 0.00287 0.00000 0.00292 0.00284 4.76883 R15 4.72565 0.00316 0.00000 0.01254 0.01252 4.73817 R16 4.39086 0.00924 0.00000 0.03997 0.03998 4.43084 R17 2.02621 -0.00443 0.00000 -0.00211 -0.00214 2.02408 R18 2.02953 -0.00571 0.00000 -0.00319 -0.00320 2.02634 R19 4.73638 0.00482 0.00000 0.05820 0.05787 4.79426 R20 4.15809 0.00687 0.00000 -0.01466 -0.01437 4.14373 R21 4.57321 0.00700 0.00000 0.02754 0.02770 4.60091 R22 4.82626 0.00288 0.00000 -0.00691 -0.00705 4.81921 R23 4.69882 0.00556 0.00000 0.01732 0.01738 4.71620 R24 4.40272 0.00945 0.00000 0.03888 0.03889 4.44161 R25 2.03267 -0.01015 0.00000 -0.00454 -0.00453 2.02814 R26 2.62398 -0.02953 0.00000 -0.02148 -0.02148 2.60250 R27 2.62398 -0.03422 0.00000 -0.02075 -0.02068 2.60330 R28 2.02621 -0.00570 0.00000 -0.00358 -0.00364 2.02258 R29 2.02953 -0.00320 0.00000 -0.00081 -0.00077 2.02876 R30 2.02621 -0.00468 0.00000 -0.00265 -0.00272 2.02350 R31 2.02953 -0.00314 0.00000 -0.00046 -0.00039 2.02914 A1 2.05682 0.00224 0.00000 0.00287 0.00210 2.05892 A2 2.05682 0.00176 0.00000 0.00290 0.00212 2.05894 A3 2.16954 -0.00399 0.00000 -0.00577 -0.00634 2.16320 A4 2.11917 -0.00030 0.00000 0.00077 0.00009 2.11927 A5 2.11396 -0.00048 0.00000 -0.00084 -0.00152 2.11245 A6 2.05005 0.00078 0.00000 0.00007 -0.00061 2.04944 A7 2.11917 -0.00031 0.00000 0.00122 0.00046 2.11963 A8 2.11396 -0.00031 0.00000 -0.00113 -0.00191 2.11205 A9 2.05005 0.00063 0.00000 -0.00008 -0.00086 2.04919 A10 2.05682 -0.00181 0.00000 -0.00253 -0.00332 2.05351 A11 2.05682 -0.00139 0.00000 -0.00301 -0.00380 2.05303 A12 2.16954 0.00321 0.00000 0.00553 0.00454 2.17407 A13 2.11917 -0.00124 0.00000 -0.00030 -0.00091 2.11827 A14 2.11396 -0.00012 0.00000 0.00000 -0.00061 2.11336 A15 2.05005 0.00136 0.00000 0.00030 -0.00029 2.04975 A16 2.11917 -0.00108 0.00000 -0.00041 -0.00117 2.11800 A17 2.11396 -0.00021 0.00000 0.00013 -0.00062 2.11334 A18 2.05005 0.00129 0.00000 0.00029 -0.00046 2.04959 D1 0.00000 -0.01408 0.00000 -0.06183 -0.06189 -0.06189 D2 3.14159 -0.00191 0.00000 0.00847 0.00839 -3.13321 D3 3.14159 0.00424 0.00000 0.00957 0.00963 -3.13196 D4 0.00000 0.01641 0.00000 0.07988 0.07991 0.07991 D5 0.00000 0.01224 0.00000 0.06387 0.06386 0.06386 D6 3.14159 0.00290 0.00000 -0.01119 -0.01110 3.13050 D7 3.14159 -0.00607 0.00000 -0.00754 -0.00766 3.13393 D8 0.00000 -0.01541 0.00000 -0.08259 -0.08262 -0.08262 D9 0.00000 0.01395 0.00000 0.06696 0.06693 0.06693 D10 3.14159 0.00321 0.00000 0.00069 0.00073 -3.14087 D11 3.14159 -0.00477 0.00000 -0.01203 -0.01223 3.12936 D12 0.00000 -0.01551 0.00000 -0.07831 -0.07843 -0.07843 D13 0.00000 -0.01336 0.00000 -0.07272 -0.07265 -0.07265 D14 3.14159 -0.00429 0.00000 0.00126 0.00128 -3.14032 D15 3.14159 0.00536 0.00000 0.00627 0.00649 -3.13511 D16 0.00000 0.01443 0.00000 0.08026 0.08041 0.08041 Item Value Threshold Converged? Maximum Force 0.036158 0.000450 NO RMS Force 0.011480 0.000300 NO Maximum Displacement 0.054977 0.001800 NO RMS Displacement 0.020726 0.001200 NO Predicted change in Energy=-1.918644D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439319 -2.605167 -1.918673 2 1 0 2.503547 -2.637242 -1.782836 3 6 0 0.662975 -3.438354 -1.141731 4 1 0 1.103761 -4.140010 -0.462531 5 1 0 -0.404482 -3.452029 -1.242138 6 6 0 0.927524 -1.676580 -2.800679 7 1 0 1.568588 -1.043945 -3.380382 8 1 0 -0.127295 -1.608849 -2.981174 9 6 0 1.072180 -1.013054 -0.356250 10 1 0 2.138384 -1.050387 -0.239321 11 6 0 0.317846 -1.908777 0.368525 12 1 0 0.770020 -2.577543 1.071259 13 1 0 -0.753014 -1.920264 0.293089 14 6 0 0.561832 -0.133836 -1.285940 15 1 0 1.197788 0.537819 -1.825410 16 1 0 -0.496426 -0.050268 -1.447506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073341 0.000000 3 C 1.378604 2.107250 0.000000 4 H 2.142123 2.441500 1.071413 0.000000 5 H 2.138803 3.068039 1.072256 1.831912 0.000000 6 C 1.379182 2.107777 2.434326 3.400953 2.712104 7 H 2.142596 2.442314 3.400719 4.279666 3.776766 8 H 2.139120 3.068376 2.712041 3.777014 2.549194 9 C 2.260704 2.592672 2.581958 3.128922 2.985620 10 H 2.392960 2.243634 2.948484 3.265890 3.638638 11 C 2.640821 3.152191 2.177060 2.507333 2.344700 12 H 3.064053 3.339841 2.376926 2.214768 2.737879 13 H 3.188622 3.927940 2.523555 2.990961 2.196520 14 C 2.697743 3.206900 3.309210 4.125667 3.456311 15 H 3.153633 3.433342 4.069815 4.873230 4.338936 16 H 3.239849 3.975516 3.594000 4.500752 3.409195 6 7 8 9 10 6 C 0.000000 7 H 1.071095 0.000000 8 H 1.072291 1.831530 0.000000 9 C 2.537011 3.064759 2.946852 0.000000 10 H 2.901526 3.192330 3.600408 1.073246 0.000000 11 C 3.235656 4.045564 3.392431 1.377185 2.102538 12 H 3.978497 4.775640 4.262130 2.139324 2.433566 13 H 3.529162 4.433075 3.348029 2.139160 3.065995 14 C 2.192766 2.495705 2.350400 1.377608 2.102616 15 H 2.434698 2.248869 2.774855 2.139957 2.433680 16 H 2.550216 2.997947 2.217560 2.139702 3.066297 11 12 13 14 15 11 C 0.000000 12 H 1.070301 0.000000 13 H 1.073575 1.832265 0.000000 14 C 2.438688 3.401681 2.722770 0.000000 15 H 3.401981 4.275413 3.786269 1.070789 0.000000 16 H 2.723061 3.786183 2.567565 1.073777 1.832763 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367061 1.131184 -0.403063 2 1 0 -0.410235 1.262942 -1.467411 3 6 0 -1.493952 0.660187 0.236334 4 1 0 -2.406237 0.483713 -0.297069 5 1 0 -1.507672 0.517532 1.298969 6 6 0 0.835817 1.365930 0.229489 7 1 0 1.689114 1.726093 -0.308482 8 1 0 0.931312 1.258952 1.292148 9 6 0 0.333140 -1.016912 -0.481710 10 1 0 0.293877 -0.865983 -1.543565 11 6 0 -0.825065 -1.409829 0.151389 12 1 0 -1.718118 -1.618916 -0.400231 13 1 0 -0.848228 -1.575846 1.211797 14 6 0 1.513526 -0.718413 0.162798 15 1 0 2.383281 -0.411719 -0.381311 16 1 0 1.614470 -0.849646 1.223734 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4586831 4.2235494 2.5665453 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 233.6896249743 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.546251570 A.U. after 13 cycles Convg = 0.6233D-08 -V/T = 2.0004 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003485623 -0.065868729 -0.075031484 2 1 0.000709664 -0.000407852 -0.000111650 3 6 0.004714881 0.023968599 0.003603942 4 1 0.000276285 -0.004314516 -0.005914858 5 1 0.001861165 -0.010257454 -0.010560917 6 6 0.003109097 -0.001417207 0.020457295 7 1 0.000369697 -0.005793590 -0.004750010 8 1 0.001764345 -0.009898377 -0.010001246 9 6 -0.031035012 0.072749034 0.069630924 10 1 -0.000500165 0.000470838 0.000004013 11 6 0.011890868 -0.002208171 -0.017290511 12 1 -0.000986246 0.008902941 0.008825965 13 1 0.000575379 0.005808985 0.005854202 14 6 0.011097311 -0.022661325 0.002484292 15 1 -0.001050597 0.006300697 0.007347441 16 1 0.000688949 0.004626127 0.005452605 ------------------------------------------------------------------- Cartesian Forces: Max 0.075031484 RMS 0.022415534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027799696 RMS 0.008407473 Search for a saddle point. Step number 2 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.07348 0.00779 0.01044 0.01860 0.02137 Eigenvalues --- 0.02201 0.02270 0.02322 0.02335 0.02368 Eigenvalues --- 0.02511 0.02628 0.02715 0.04530 0.04775 Eigenvalues --- 0.05538 0.10574 0.11781 0.12061 0.12078 Eigenvalues --- 0.12275 0.12442 0.12699 0.13216 0.15492 Eigenvalues --- 0.15615 0.16361 0.20878 0.25491 0.34916 Eigenvalues --- 0.36199 0.36439 0.37077 0.38169 0.38878 Eigenvalues --- 0.39241 0.39796 0.40227 0.40445 0.45528 Eigenvalues --- 0.46192 0.485441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00010 -0.17121 0.17003 0.00379 0.00323 R6 R7 R8 R9 R10 1 0.09038 -0.09588 -0.00099 -0.01152 -0.00205 R11 R12 R13 R14 R15 1 0.04889 0.36456 0.09467 0.15587 0.17316 R16 R17 R18 R19 R20 1 0.05496 0.00914 0.00120 -0.02828 -0.35314 R21 R22 R23 R24 R25 1 -0.11477 -0.16321 -0.15665 -0.04549 0.00032 R26 R27 R28 R29 R30 1 -0.16905 0.16266 -0.00353 -0.01041 0.00538 R31 A1 A2 A3 A4 1 0.01129 0.02791 -0.03084 0.00343 0.01810 A5 A6 A7 A8 A9 1 0.02083 -0.01937 -0.01975 -0.02090 0.02017 A10 A11 A12 A13 A14 1 0.03130 -0.03146 -0.00053 0.01032 0.02575 A15 A16 A17 A18 D1 1 -0.01687 -0.00820 -0.02193 0.00987 0.19096 D2 D3 D4 D5 D6 1 -0.14568 0.18364 -0.15300 0.18789 -0.14249 D7 D8 D9 D10 D11 1 0.19744 -0.13294 -0.20246 0.14842 -0.21427 D12 D13 D14 D15 D16 1 0.13660 -0.19724 0.13434 -0.18803 0.14355 RFO step: Lambda0=4.731899781D-05 Lambda=-4.16443441D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.01980380 RMS(Int)= 0.00054192 Iteration 2 RMS(Cart)= 0.00038575 RMS(Int)= 0.00040671 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00040671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02832 -0.00720 0.00000 -0.00172 -0.00183 2.02649 R2 2.60518 -0.01679 0.00000 -0.00974 -0.00965 2.59554 R3 2.60628 -0.01901 0.00000 -0.00903 -0.00890 2.59737 R4 4.27211 0.02780 0.00000 0.11912 0.11914 4.39125 R5 4.52204 0.01699 0.00000 0.10576 0.10575 4.62779 R6 4.99043 0.00477 0.00000 0.03976 0.03964 5.03006 R7 5.09800 -0.00041 0.00000 0.01529 0.01508 5.11307 R8 4.89944 0.01591 0.00000 0.07750 0.07774 4.97718 R9 2.02468 -0.00207 0.00000 -0.00060 -0.00056 2.02411 R10 2.02627 -0.00358 0.00000 -0.00153 -0.00156 2.02471 R11 4.87919 0.00240 0.00000 0.03947 0.03930 4.91850 R12 4.11405 0.00288 0.00000 -0.01047 -0.01029 4.10376 R13 4.49174 0.00845 0.00000 0.04859 0.04860 4.54034 R14 4.76883 0.00167 0.00000 -0.00338 -0.00340 4.76543 R15 4.73817 0.00252 0.00000 0.01070 0.01063 4.74881 R16 4.43084 0.00750 0.00000 0.03750 0.03758 4.46842 R17 2.02408 -0.00278 0.00000 -0.00086 -0.00086 2.02322 R18 2.02634 -0.00351 0.00000 -0.00150 -0.00153 2.02481 R19 4.79426 0.00600 0.00000 0.05922 0.05894 4.85319 R20 4.14373 0.00387 0.00000 -0.01896 -0.01876 4.12497 R21 4.60091 0.00593 0.00000 0.02842 0.02846 4.62938 R22 4.81921 0.00138 0.00000 -0.01307 -0.01313 4.80608 R23 4.71620 0.00448 0.00000 0.01625 0.01624 4.73244 R24 4.44161 0.00765 0.00000 0.03664 0.03671 4.47833 R25 2.02814 -0.00636 0.00000 -0.00195 -0.00195 2.02619 R26 2.60250 -0.01820 0.00000 -0.01116 -0.01109 2.59141 R27 2.60330 -0.02136 0.00000 -0.01046 -0.01034 2.59297 R28 2.02258 -0.00360 0.00000 -0.00178 -0.00179 2.02079 R29 2.02876 -0.00190 0.00000 -0.00008 -0.00007 2.02870 R30 2.02350 -0.00295 0.00000 -0.00128 -0.00130 2.02220 R31 2.02914 -0.00186 0.00000 0.00014 0.00017 2.02931 A1 2.05892 0.00110 0.00000 0.00083 0.00012 2.05904 A2 2.05894 0.00082 0.00000 0.00108 0.00037 2.05931 A3 2.16320 -0.00281 0.00000 -0.00596 -0.00649 2.15671 A4 2.11927 -0.00033 0.00000 -0.00094 -0.00171 2.11756 A5 2.11245 -0.00056 0.00000 -0.00250 -0.00324 2.10920 A6 2.04944 0.00024 0.00000 -0.00085 -0.00161 2.04783 A7 2.11963 -0.00029 0.00000 -0.00066 -0.00149 2.11815 A8 2.11205 -0.00043 0.00000 -0.00295 -0.00376 2.10830 A9 2.04919 0.00015 0.00000 -0.00116 -0.00199 2.04720 A10 2.05351 -0.00162 0.00000 -0.00272 -0.00346 2.05005 A11 2.05303 -0.00133 0.00000 -0.00318 -0.00392 2.04911 A12 2.17407 0.00195 0.00000 0.00096 0.00005 2.17412 A13 2.11827 -0.00094 0.00000 -0.00130 -0.00199 2.11627 A14 2.11336 -0.00027 0.00000 -0.00192 -0.00262 2.11074 A15 2.04975 0.00066 0.00000 -0.00068 -0.00138 2.04837 A16 2.11800 -0.00085 0.00000 -0.00175 -0.00254 2.11547 A17 2.11334 -0.00030 0.00000 -0.00192 -0.00271 2.11063 A18 2.04959 0.00060 0.00000 -0.00096 -0.00175 2.04784 D1 -0.06189 -0.01181 0.00000 -0.06062 -0.06065 -0.12253 D2 -3.13321 -0.00055 0.00000 0.01345 0.01332 -3.11989 D3 -3.13196 0.00298 0.00000 0.00743 0.00745 -3.12451 D4 0.07991 0.01424 0.00000 0.08150 0.08142 0.16132 D5 0.06386 0.01045 0.00000 0.06206 0.06204 0.12590 D6 3.13050 0.00126 0.00000 -0.01521 -0.01507 3.11543 D7 3.13393 -0.00432 0.00000 -0.00600 -0.00608 3.12786 D8 -0.08262 -0.01352 0.00000 -0.08327 -0.08318 -0.16580 D9 0.06693 0.01193 0.00000 0.06691 0.06686 0.13379 D10 -3.14087 0.00186 0.00000 -0.00442 -0.00439 3.13793 D11 3.12936 -0.00355 0.00000 -0.00906 -0.00911 3.12025 D12 -0.07843 -0.01363 0.00000 -0.08039 -0.08037 -0.15880 D13 -0.07265 -0.01156 0.00000 -0.07039 -0.07031 -0.14296 D14 -3.14032 -0.00260 0.00000 0.00542 0.00542 -3.13490 D15 -3.13511 0.00393 0.00000 0.00554 0.00561 -3.12949 D16 0.08041 0.01289 0.00000 0.08135 0.08134 0.16176 Item Value Threshold Converged? Maximum Force 0.027800 0.000450 NO RMS Force 0.008407 0.000300 NO Maximum Displacement 0.053918 0.001800 NO RMS Displacement 0.019856 0.001200 NO Predicted change in Energy=-1.503523D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437847 -2.621672 -1.941399 2 1 0 2.500075 -2.643687 -1.795911 3 6 0 0.661684 -3.428198 -1.145418 4 1 0 1.101519 -4.141941 -0.478783 5 1 0 -0.402680 -3.457320 -1.264780 6 6 0 0.923529 -1.677889 -2.798091 7 1 0 1.562519 -1.059048 -3.393909 8 1 0 -0.128675 -1.631033 -2.994927 9 6 0 1.068388 -0.990924 -0.327718 10 1 0 2.133729 -1.031788 -0.213614 11 6 0 0.322347 -1.907746 0.367524 12 1 0 0.771737 -2.555176 1.090298 13 1 0 -0.748841 -1.915124 0.296899 14 6 0 0.567738 -0.145136 -1.285190 15 1 0 1.202230 0.543393 -1.803325 16 1 0 -0.490600 -0.055195 -1.443354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072371 0.000000 3 C 1.373499 2.101971 0.000000 4 H 2.136254 2.436299 1.071115 0.000000 5 H 2.131586 3.061059 1.071432 1.830058 0.000000 6 C 1.374472 2.103005 2.421461 3.388573 2.697452 7 H 2.137083 2.437969 3.388228 4.267870 3.761237 8 H 2.131966 3.061607 2.697249 3.761518 2.530575 9 C 2.323748 2.633808 2.602757 3.154810 3.020800 10 H 2.448922 2.288251 2.962761 3.287677 3.663540 11 C 2.661796 3.156670 2.171616 2.512961 2.364585 12 H 3.104724 3.365292 2.402645 2.255791 2.781998 13 H 3.207926 3.932698 2.521755 2.997370 2.221944 14 C 2.705722 3.199613 3.287378 4.112136 3.451477 15 H 3.176825 3.441212 4.061843 4.870001 4.344131 16 H 3.248655 3.970986 3.576824 4.490739 3.407943 6 7 8 9 10 6 C 0.000000 7 H 1.070640 0.000000 8 H 1.071482 1.829341 0.000000 9 C 2.568200 3.106499 2.992776 0.000000 10 H 2.926013 3.231300 3.635006 1.072212 0.000000 11 C 3.230383 4.050518 3.403832 1.371314 2.094308 12 H 3.989016 4.792896 4.284139 2.132054 2.424029 13 H 3.525913 4.438166 3.361760 2.132279 3.057796 14 C 2.182839 2.504300 2.369828 1.372138 2.094458 15 H 2.449761 2.286391 2.814135 2.132947 2.424060 16 H 2.543267 3.004610 2.240901 2.133232 3.058283 11 12 13 14 15 11 C 0.000000 12 H 1.069354 0.000000 13 H 1.073539 1.830657 0.000000 14 C 2.428678 3.390111 2.714635 0.000000 15 H 3.390408 4.261398 3.776497 1.070101 0.000000 16 H 2.715163 3.776611 2.560177 1.073864 1.831273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437904 1.131478 -0.406194 2 1 0 -0.480768 1.238494 -1.472351 3 6 0 -1.520054 0.573284 0.229313 4 1 0 -2.425250 0.355087 -0.300116 5 1 0 -1.534542 0.462725 1.294927 6 6 0 0.751392 1.412312 0.222995 7 1 0 1.577211 1.836611 -0.310168 8 1 0 0.837814 1.343464 1.288765 9 6 0 0.401764 -1.034145 -0.475760 10 1 0 0.354229 -0.890978 -1.537308 11 6 0 -0.740354 -1.452265 0.157677 12 1 0 -1.606812 -1.744782 -0.396582 13 1 0 -0.754553 -1.616412 1.218498 14 6 0 1.541838 -0.621605 0.166740 15 1 0 2.400439 -0.295215 -0.382251 16 1 0 1.652143 -0.743354 1.227963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4731356 4.1864019 2.5557948 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 233.5246799454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.561233595 A.U. after 13 cycles Convg = 0.3249D-08 -V/T = 2.0003 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001864845 -0.054328269 -0.061301721 2 1 0.001786573 -0.001031553 -0.000700183 3 6 0.002660138 0.018061858 0.005353240 4 1 0.000071781 -0.003891061 -0.004646152 5 1 0.000902267 -0.008929703 -0.008696378 6 6 0.001540480 0.002314371 0.015601929 7 1 0.000365713 -0.004480526 -0.004376049 8 1 0.000913491 -0.008067513 -0.008830969 9 6 -0.023179825 0.059580499 0.057840720 10 1 0.000854279 0.001345737 0.001305223 11 6 0.008494221 -0.004663543 -0.013328599 12 1 -0.000900387 0.006943917 0.008103077 13 1 0.000324265 0.004512273 0.005061405 14 6 0.008289316 -0.017268866 -0.001382201 15 1 -0.000866197 0.005872661 0.005778857 16 1 0.000608730 0.004029719 0.004217801 ------------------------------------------------------------------- Cartesian Forces: Max 0.061301721 RMS 0.018284843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021524149 RMS 0.006320380 Search for a saddle point. Step number 3 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.07331 0.00812 0.01094 0.01771 0.02136 Eigenvalues --- 0.02209 0.02276 0.02318 0.02334 0.02367 Eigenvalues --- 0.02504 0.02658 0.02813 0.04530 0.04707 Eigenvalues --- 0.05538 0.10530 0.11756 0.12036 0.12063 Eigenvalues --- 0.12251 0.12414 0.12568 0.13035 0.15449 Eigenvalues --- 0.15577 0.16348 0.20755 0.25474 0.34898 Eigenvalues --- 0.36185 0.36433 0.37060 0.38147 0.38858 Eigenvalues --- 0.39233 0.39787 0.40217 0.40442 0.45479 Eigenvalues --- 0.46183 0.486751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00035 -0.17287 0.17150 0.00307 0.00209 R6 R7 R8 R9 R10 1 0.09323 -0.09947 -0.00080 -0.01095 -0.00199 R11 R12 R13 R14 R15 1 0.05242 0.36486 0.09337 0.15626 0.17237 R16 R17 R18 R19 R20 1 0.05469 0.00854 0.00127 -0.03146 -0.35252 R21 R22 R23 R24 R25 1 -0.11382 -0.16313 -0.15556 -0.04612 0.00047 R26 R27 R28 R29 R30 1 -0.17029 0.16469 -0.00309 -0.01040 0.00488 R31 A1 A2 A3 A4 1 0.01128 0.02807 -0.03058 0.00355 0.02491 A5 A6 A7 A8 A9 1 0.02787 -0.01239 -0.02654 -0.02798 0.01294 A10 A11 A12 A13 A14 1 0.03095 -0.03160 -0.00054 0.01729 0.03275 A15 A16 A17 A18 D1 1 -0.00995 -0.01513 -0.02876 0.00292 0.18982 D2 D3 D4 D5 D6 1 -0.14629 0.18327 -0.15283 0.18552 -0.14233 D7 D8 D9 D10 D11 1 0.19645 -0.13141 -0.20184 0.14868 -0.21364 D12 D13 D14 D15 D16 1 0.13688 -0.19427 0.13475 -0.18754 0.14147 RFO step: Lambda0=2.421431913D-05 Lambda=-3.26542543D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.01987590 RMS(Int)= 0.00054198 Iteration 2 RMS(Cart)= 0.00038889 RMS(Int)= 0.00039005 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00039005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02649 -0.00450 0.00000 -0.00038 -0.00051 2.02598 R2 2.59554 -0.01001 0.00000 -0.00371 -0.00365 2.59189 R3 2.59737 -0.01156 0.00000 -0.00323 -0.00313 2.59424 R4 4.39125 0.02152 0.00000 0.11722 0.11736 4.50861 R5 4.62779 0.01479 0.00000 0.11818 0.11817 4.74597 R6 5.03006 0.00481 0.00000 0.03792 0.03774 5.06781 R7 5.11307 0.00076 0.00000 0.01631 0.01606 5.12913 R8 4.97718 0.01304 0.00000 0.08324 0.08352 5.06070 R9 2.02411 -0.00129 0.00000 0.00004 0.00008 2.02420 R10 2.02471 -0.00206 0.00000 -0.00023 -0.00028 2.02443 R11 4.91850 0.00326 0.00000 0.04291 0.04276 4.96125 R12 4.10376 0.00135 0.00000 -0.01351 -0.01338 4.09038 R13 4.54034 0.00716 0.00000 0.04852 0.04847 4.58881 R14 4.76543 0.00075 0.00000 -0.00957 -0.00956 4.75587 R15 4.74881 0.00200 0.00000 0.01052 0.01044 4.75924 R16 4.46842 0.00594 0.00000 0.03401 0.03413 4.50255 R17 2.02322 -0.00168 0.00000 0.00006 0.00008 2.02330 R18 2.02481 -0.00200 0.00000 -0.00020 -0.00025 2.02456 R19 4.85319 0.00615 0.00000 0.05999 0.05975 4.91294 R20 4.12497 0.00195 0.00000 -0.02080 -0.02066 4.10431 R21 4.62938 0.00493 0.00000 0.02935 0.02932 4.65870 R22 4.80608 0.00031 0.00000 -0.01908 -0.01909 4.78699 R23 4.73244 0.00353 0.00000 0.01535 0.01531 4.74775 R24 4.47833 0.00604 0.00000 0.03282 0.03294 4.51127 R25 2.02619 -0.00398 0.00000 -0.00042 -0.00042 2.02577 R26 2.59141 -0.01082 0.00000 -0.00402 -0.00391 2.58750 R27 2.59297 -0.01299 0.00000 -0.00356 -0.00340 2.58957 R28 2.02079 -0.00217 0.00000 -0.00037 -0.00034 2.02044 R29 2.02870 -0.00108 0.00000 0.00034 0.00033 2.02902 R30 2.02220 -0.00177 0.00000 -0.00016 -0.00014 2.02205 R31 2.02931 -0.00105 0.00000 0.00043 0.00044 2.02975 A1 2.05904 0.00037 0.00000 -0.00088 -0.00151 2.05753 A2 2.05931 0.00018 0.00000 -0.00084 -0.00147 2.05784 A3 2.15671 -0.00191 0.00000 -0.00560 -0.00604 2.15067 A4 2.11756 -0.00037 0.00000 -0.00235 -0.00312 2.11443 A5 2.10920 -0.00063 0.00000 -0.00392 -0.00465 2.10456 A6 2.04783 -0.00018 0.00000 -0.00255 -0.00331 2.04452 A7 2.11815 -0.00033 0.00000 -0.00245 -0.00325 2.11489 A8 2.10830 -0.00051 0.00000 -0.00430 -0.00507 2.10323 A9 2.04720 -0.00021 0.00000 -0.00280 -0.00362 2.04358 A10 2.05005 -0.00143 0.00000 -0.00319 -0.00384 2.04621 A11 2.04911 -0.00122 0.00000 -0.00339 -0.00403 2.04507 A12 2.17412 0.00107 0.00000 -0.00236 -0.00311 2.17101 A13 2.11627 -0.00076 0.00000 -0.00232 -0.00304 2.11323 A14 2.11074 -0.00039 0.00000 -0.00353 -0.00424 2.10649 A15 2.04837 0.00013 0.00000 -0.00235 -0.00308 2.04529 A16 2.11547 -0.00069 0.00000 -0.00277 -0.00353 2.11194 A17 2.11063 -0.00041 0.00000 -0.00376 -0.00452 2.10611 A18 2.04784 0.00009 0.00000 -0.00269 -0.00346 2.04437 D1 -0.12253 -0.00958 0.00000 -0.05637 -0.05638 -0.17892 D2 -3.11989 0.00028 0.00000 0.01742 0.01724 -3.10265 D3 -3.12451 0.00210 0.00000 0.00629 0.00632 -3.11819 D4 0.16132 0.01195 0.00000 0.08008 0.07994 0.24126 D5 0.12590 0.00860 0.00000 0.05746 0.05743 0.18333 D6 3.11543 0.00024 0.00000 -0.01837 -0.01818 3.09725 D7 3.12786 -0.00306 0.00000 -0.00522 -0.00529 3.12257 D8 -0.16580 -0.01143 0.00000 -0.08105 -0.08089 -0.24669 D9 0.13379 0.00983 0.00000 0.06277 0.06270 0.19649 D10 3.13793 0.00089 0.00000 -0.00924 -0.00922 3.12871 D11 3.12025 -0.00258 0.00000 -0.00712 -0.00709 3.11315 D12 -0.15880 -0.01152 0.00000 -0.07913 -0.07901 -0.23781 D13 -0.14296 -0.00956 0.00000 -0.06450 -0.06440 -0.20736 D14 -3.13490 -0.00140 0.00000 0.00977 0.00975 -3.12515 D15 -3.12949 0.00286 0.00000 0.00534 0.00533 -3.12416 D16 0.16176 0.01103 0.00000 0.07961 0.07949 0.24124 Item Value Threshold Converged? Maximum Force 0.021524 0.000450 NO RMS Force 0.006320 0.000300 NO Maximum Displacement 0.056937 0.001800 NO RMS Displacement 0.019901 0.001200 NO Predicted change in Energy=-1.196054D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435472 -2.638070 -1.963668 2 1 0 2.496693 -2.653228 -1.812077 3 6 0 0.659486 -3.420150 -1.146727 4 1 0 1.099527 -4.146316 -0.493713 5 1 0 -0.402101 -3.465312 -1.283253 6 6 0 0.919130 -1.676885 -2.796813 7 1 0 1.557236 -1.072732 -3.408515 8 1 0 -0.130441 -1.648632 -3.009874 9 6 0 1.066121 -0.968678 -0.299637 10 1 0 2.131046 -1.008794 -0.183484 11 6 0 0.327118 -1.909057 0.366991 12 1 0 0.771840 -2.534430 1.111477 13 1 0 -0.744453 -1.912946 0.299319 14 6 0 0.574422 -0.154763 -1.286351 15 1 0 1.205589 0.552085 -1.783291 16 1 0 -0.484141 -0.060576 -1.442081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072101 0.000000 3 C 1.371567 2.099093 0.000000 4 H 2.132706 2.432996 1.071158 0.000000 5 H 2.126962 3.056492 1.071282 1.828121 0.000000 6 C 1.372813 2.100395 2.414369 3.381554 2.689793 7 H 2.133704 2.434987 3.381127 4.260574 3.752357 8 H 2.127350 3.057085 2.689532 3.752642 2.520982 9 C 2.385852 2.678007 2.625382 3.183735 3.058817 10 H 2.511458 2.343113 2.984622 3.317276 3.696053 11 C 2.681768 3.163730 2.164535 2.518483 2.382645 12 H 3.147644 3.396527 2.428293 2.298301 2.824785 13 H 3.224746 3.938406 2.516696 3.002850 2.243119 14 C 2.714218 3.195910 3.269478 4.103232 3.451571 15 H 3.203509 3.455692 4.059815 4.873318 4.355936 16 H 3.255832 3.967886 3.561160 4.483379 3.409426 6 7 8 9 10 6 C 0.000000 7 H 1.070682 0.000000 8 H 1.071351 1.827247 0.000000 9 C 2.599818 3.149150 3.039652 0.000000 10 H 2.957123 3.276305 3.675894 1.071992 0.000000 11 C 3.227079 4.057965 3.417660 1.369244 2.089893 12 H 4.003974 4.814949 4.310949 2.128244 2.419076 13 H 3.522679 4.444296 3.376038 2.128043 3.052717 14 C 2.171906 2.512403 2.387260 1.370339 2.090158 15 H 2.465277 2.324874 2.851777 2.129178 2.419131 16 H 2.533165 3.009742 2.259425 2.129117 3.053258 11 12 13 14 15 11 C 0.000000 12 H 1.069172 0.000000 13 H 1.073713 1.828931 0.000000 14 C 2.423272 3.383987 2.710164 0.000000 15 H 3.384175 4.253751 3.770451 1.070025 0.000000 16 H 2.710677 3.770690 2.555682 1.074095 1.829471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575352 1.094534 -0.409486 2 1 0 -0.621653 1.178989 -1.477252 3 6 0 -1.569796 0.392247 0.222235 4 1 0 -2.449153 0.081471 -0.304577 5 1 0 -1.585591 0.310894 1.290306 6 6 0 0.580303 1.490528 0.216827 7 1 0 1.343324 2.023001 -0.312919 8 1 0 0.657114 1.462240 1.285046 9 6 0 0.534679 -1.016497 -0.470048 10 1 0 0.474828 -0.890988 -1.532983 11 6 0 -0.567171 -1.525190 0.163978 12 1 0 -1.376585 -1.949369 -0.391043 13 1 0 -0.563577 -1.684827 1.225752 14 6 0 1.594284 -0.429601 0.170749 15 1 0 2.422172 -0.035283 -0.380675 16 1 0 1.717437 -0.532249 1.232811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4840634 4.1399532 2.5406037 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 233.1354475265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.573169417 A.U. after 14 cycles Convg = 0.4535D-08 -V/T = 2.0004 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001414484 -0.043725443 -0.048946591 2 1 0.002342159 -0.001551083 -0.001220814 3 6 0.001561099 0.013578794 0.005440427 4 1 -0.000099441 -0.003293450 -0.003540716 5 1 0.000349431 -0.007482523 -0.006839681 6 6 0.000670421 0.003804549 0.011996826 7 1 0.000256211 -0.003365203 -0.003747238 8 1 0.000437617 -0.006287449 -0.007459589 9 6 -0.017733376 0.047530172 0.046593385 10 1 0.001554471 0.002150071 0.002374223 11 6 0.006437836 -0.005052978 -0.010411180 12 1 -0.000844586 0.005287858 0.006959808 13 1 0.000229055 0.003307019 0.004198914 14 6 0.006410913 -0.013357423 -0.002890964 15 1 -0.000758645 0.005089233 0.004410603 16 1 0.000601317 0.003367857 0.003082588 ------------------------------------------------------------------- Cartesian Forces: Max 0.048946591 RMS 0.014630694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016644277 RMS 0.004835759 Search for a saddle point. Step number 4 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.07308 0.00828 0.01132 0.01673 0.02135 Eigenvalues --- 0.02208 0.02277 0.02317 0.02333 0.02363 Eigenvalues --- 0.02500 0.02661 0.02957 0.04529 0.04652 Eigenvalues --- 0.05537 0.10455 0.11715 0.11992 0.12037 Eigenvalues --- 0.12213 0.12320 0.12405 0.12764 0.15384 Eigenvalues --- 0.15519 0.16325 0.20572 0.25449 0.34873 Eigenvalues --- 0.36162 0.36422 0.37026 0.38110 0.38825 Eigenvalues --- 0.39222 0.39772 0.40201 0.40436 0.45400 Eigenvalues --- 0.46170 0.486721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00052 -0.17443 0.17278 0.00319 0.00179 R6 R7 R8 R9 R10 1 0.09611 -0.10297 -0.00025 -0.01037 -0.00187 R11 R12 R13 R14 R15 1 0.05596 0.36515 0.09251 0.15641 0.17159 R16 R17 R18 R19 R20 1 0.05466 0.00793 0.00125 -0.03415 -0.35258 R21 R22 R23 R24 R25 1 -0.11274 -0.16322 -0.15451 -0.04633 0.00062 R26 R27 R28 R29 R30 1 -0.17156 0.16643 -0.00266 -0.01027 0.00434 R31 A1 A2 A3 A4 1 0.01118 0.02817 -0.03027 0.00357 0.03166 A5 A6 A7 A8 A9 1 0.03491 -0.00530 -0.03319 -0.03499 0.00571 A10 A11 A12 A13 A14 1 0.03061 -0.03166 -0.00060 0.02430 0.03982 A15 A16 A17 A18 D1 1 -0.00281 -0.02189 -0.03549 -0.00401 0.18787 D2 D3 D4 D5 D6 1 -0.14632 0.18262 -0.15157 0.18361 -0.14194 D7 D8 D9 D10 D11 1 0.19521 -0.13035 -0.20029 0.14843 -0.21276 D12 D13 D14 D15 D16 1 0.13595 -0.19188 0.13479 -0.18673 0.13993 RFO step: Lambda0=8.822323319D-06 Lambda=-2.51209879D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.02056703 RMS(Int)= 0.00053899 Iteration 2 RMS(Cart)= 0.00040610 RMS(Int)= 0.00035762 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00035762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02598 -0.00275 0.00000 0.00054 0.00040 2.02637 R2 2.59189 -0.00589 0.00000 -0.00013 -0.00009 2.59179 R3 2.59424 -0.00690 0.00000 -0.00011 -0.00004 2.59420 R4 4.50861 0.01664 0.00000 0.11605 0.11624 4.62484 R5 4.74597 0.01282 0.00000 0.13296 0.13294 4.87890 R6 5.06781 0.00421 0.00000 0.03464 0.03443 5.10224 R7 5.12913 0.00116 0.00000 0.01641 0.01614 5.14527 R8 5.06070 0.01074 0.00000 0.09088 0.09120 5.15190 R9 2.02420 -0.00080 0.00000 0.00051 0.00054 2.02474 R10 2.02443 -0.00107 0.00000 0.00066 0.00060 2.02503 R11 4.96125 0.00342 0.00000 0.04584 0.04569 5.00695 R12 4.09038 0.00049 0.00000 -0.01590 -0.01579 4.07459 R13 4.58881 0.00586 0.00000 0.04736 0.04728 4.63608 R14 4.75587 0.00007 0.00000 -0.01703 -0.01701 4.73885 R15 4.75924 0.00160 0.00000 0.01000 0.00992 4.76917 R16 4.50255 0.00456 0.00000 0.02928 0.02942 4.53197 R17 2.02330 -0.00099 0.00000 0.00068 0.00070 2.02400 R18 2.02456 -0.00103 0.00000 0.00071 0.00065 2.02521 R19 4.91294 0.00562 0.00000 0.06027 0.06005 4.97299 R20 4.10431 0.00078 0.00000 -0.02130 -0.02118 4.08313 R21 4.65870 0.00399 0.00000 0.02975 0.02967 4.68837 R22 4.78699 -0.00041 0.00000 -0.02546 -0.02545 4.76153 R23 4.74775 0.00271 0.00000 0.01418 0.01414 4.76190 R24 4.51127 0.00460 0.00000 0.02776 0.02792 4.53918 R25 2.02577 -0.00248 0.00000 0.00057 0.00057 2.02634 R26 2.58750 -0.00646 0.00000 0.00009 0.00023 2.58772 R27 2.58957 -0.00787 0.00000 0.00011 0.00028 2.58985 R28 2.02044 -0.00125 0.00000 0.00062 0.00066 2.02110 R29 2.02902 -0.00054 0.00000 0.00062 0.00061 2.02963 R30 2.02205 -0.00103 0.00000 0.00062 0.00066 2.02272 R31 2.02975 -0.00053 0.00000 0.00061 0.00061 2.03036 A1 2.05753 -0.00004 0.00000 -0.00223 -0.00275 2.05478 A2 2.05784 -0.00017 0.00000 -0.00226 -0.00279 2.05505 A3 2.15067 -0.00133 0.00000 -0.00510 -0.00543 2.14524 A4 2.11443 -0.00039 0.00000 -0.00348 -0.00421 2.11022 A5 2.10456 -0.00062 0.00000 -0.00484 -0.00551 2.09905 A6 2.04452 -0.00047 0.00000 -0.00463 -0.00536 2.03916 A7 2.11489 -0.00037 0.00000 -0.00375 -0.00448 2.11041 A8 2.10323 -0.00052 0.00000 -0.00501 -0.00567 2.09755 A9 2.04358 -0.00046 0.00000 -0.00482 -0.00556 2.03802 A10 2.04621 -0.00120 0.00000 -0.00339 -0.00392 2.04229 A11 2.04507 -0.00103 0.00000 -0.00333 -0.00385 2.04122 A12 2.17101 0.00045 0.00000 -0.00490 -0.00547 2.16554 A13 2.11323 -0.00065 0.00000 -0.00317 -0.00388 2.10935 A14 2.10649 -0.00043 0.00000 -0.00469 -0.00537 2.10112 A15 2.04529 -0.00023 0.00000 -0.00449 -0.00521 2.04008 A16 2.11194 -0.00060 0.00000 -0.00348 -0.00418 2.10775 A17 2.10611 -0.00046 0.00000 -0.00491 -0.00559 2.10051 A18 2.04437 -0.00026 0.00000 -0.00477 -0.00549 2.03888 D1 -0.17892 -0.00747 0.00000 -0.05068 -0.05067 -0.22959 D2 -3.10265 0.00068 0.00000 0.02066 0.02044 -3.08221 D3 -3.11819 0.00151 0.00000 0.00548 0.00554 -3.11266 D4 0.24126 0.00966 0.00000 0.07682 0.07664 0.31791 D5 0.18333 0.00680 0.00000 0.05094 0.05090 0.23423 D6 3.09725 -0.00032 0.00000 -0.02062 -0.02038 3.07687 D7 3.12257 -0.00217 0.00000 -0.00522 -0.00531 3.11726 D8 -0.24669 -0.00929 0.00000 -0.07678 -0.07659 -0.32329 D9 0.19649 0.00775 0.00000 0.05637 0.05628 0.25277 D10 3.12871 0.00022 0.00000 -0.01444 -0.01442 3.11429 D11 3.11315 -0.00184 0.00000 -0.00571 -0.00564 3.10751 D12 -0.23781 -0.00936 0.00000 -0.07652 -0.07635 -0.31416 D13 -0.20736 -0.00756 0.00000 -0.05620 -0.05610 -0.26346 D14 -3.12515 -0.00055 0.00000 0.01432 0.01430 -3.11084 D15 -3.12416 0.00204 0.00000 0.00585 0.00580 -3.11836 D16 0.24124 0.00905 0.00000 0.07637 0.07620 0.31745 Item Value Threshold Converged? Maximum Force 0.016644 0.000450 NO RMS Force 0.004836 0.000300 NO Maximum Displacement 0.066785 0.001800 NO RMS Displacement 0.020588 0.001200 NO Predicted change in Energy=-9.435170D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431753 -2.654455 -1.985557 2 1 0 2.492896 -2.666451 -1.831673 3 6 0 0.656613 -3.413667 -1.146619 4 1 0 1.097579 -4.152362 -0.507966 5 1 0 -0.402554 -3.474722 -1.297495 6 6 0 0.914567 -1.674765 -2.796285 7 1 0 1.552572 -1.085603 -3.423178 8 1 0 -0.132416 -1.661542 -3.024705 9 6 0 1.064461 -0.946091 -0.272031 10 1 0 2.129032 -0.980111 -0.148143 11 6 0 0.332824 -1.911773 0.366189 12 1 0 0.771033 -2.514728 1.133194 13 1 0 -0.739140 -1.914010 0.299557 14 6 0 0.582042 -0.163408 -1.288357 15 1 0 1.207998 0.562462 -1.764798 16 1 0 -0.476713 -0.067261 -1.443832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072310 0.000000 3 C 1.371518 2.097515 0.000000 4 H 2.130415 2.430441 1.071447 0.000000 5 H 2.123900 3.053241 1.071600 1.825637 0.000000 6 C 1.372791 2.098818 2.410751 3.377630 2.687197 7 H 2.131349 2.432319 3.377181 4.255642 3.748191 8 H 2.124225 3.053757 2.686954 3.748473 2.518701 9 C 2.447362 2.726270 2.649562 3.215111 3.098013 10 H 2.581805 2.410480 3.014493 3.355077 3.735374 11 C 2.699987 3.172704 2.156180 2.523735 2.398215 12 H 3.191031 3.431949 2.453310 2.341343 2.864811 13 H 3.237713 3.943903 2.507693 3.005970 2.258249 14 C 2.722759 3.195588 3.254203 4.097139 3.454608 15 H 3.232238 3.475819 4.061499 4.880716 4.371625 16 H 3.260258 3.965449 3.545589 4.476862 3.411408 6 7 8 9 10 6 C 0.000000 7 H 1.071054 0.000000 8 H 1.071693 1.824739 0.000000 9 C 2.631596 3.191777 3.085709 0.000000 10 H 2.995017 3.327054 3.721976 1.072295 0.000000 11 C 3.224259 4.065666 3.431797 1.369364 2.087796 12 H 4.020814 4.838773 4.339617 2.126353 2.416823 13 H 3.517987 4.449377 3.388595 2.125219 3.049429 14 C 2.160700 2.519887 2.402033 1.370489 2.088126 15 H 2.480979 2.363276 2.886221 2.127132 2.416901 16 H 2.519695 3.012113 2.271438 2.126188 3.049920 11 12 13 14 15 11 C 0.000000 12 H 1.069522 0.000000 13 H 1.074036 1.826591 0.000000 14 C 2.420003 3.380582 2.707693 0.000000 15 H 3.380662 4.249517 3.766408 1.070376 0.000000 16 H 2.708090 3.766700 2.553186 1.074420 1.826971 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912969 -0.867030 -0.412631 2 1 0 0.973663 -0.922407 -1.481788 3 6 0 1.607494 0.135394 0.214939 4 1 0 2.348383 0.703889 -0.310316 5 1 0 1.619737 0.196145 1.284746 6 6 0 -0.067301 -1.598609 0.210601 7 1 0 -0.605141 -2.359955 -0.316881 8 1 0 -0.126331 -1.619091 1.280471 9 6 0 -0.861040 0.818166 -0.463544 10 1 0 -0.777310 0.733570 -1.529212 11 6 0 0.047658 1.623341 0.169796 12 1 0 0.649145 2.312946 -0.383859 13 1 0 -0.001922 1.766888 1.233041 14 6 0 -1.636880 -0.114107 0.174564 15 1 0 -2.316201 -0.730911 -0.376599 16 1 0 -1.781417 -0.063994 1.238037 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4923066 4.0905907 2.5228601 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 232.6326381430 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.582597809 A.U. after 14 cycles Convg = 0.4813D-08 -V/T = 2.0006 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001327276 -0.034053239 -0.037844539 2 1 0.002534000 -0.001953378 -0.001647387 3 6 0.000898278 0.009925339 0.004728989 4 1 -0.000204158 -0.002609245 -0.002575614 5 1 0.000049430 -0.005965380 -0.005088196 6 6 0.000179632 0.003991373 0.008972116 7 1 0.000129265 -0.002409501 -0.002979183 8 1 0.000185645 -0.004634883 -0.005967654 9 6 -0.013450620 0.036552712 0.036085612 10 1 0.001802287 0.002817725 0.003181590 11 6 0.004889416 -0.004461144 -0.007951186 12 1 -0.000758502 0.003856882 0.005589432 13 1 0.000228359 0.002247785 0.003312963 14 6 0.004879784 -0.010074626 -0.003123031 15 1 -0.000655964 0.004097583 0.003208046 16 1 0.000620422 0.002671997 0.002098045 ------------------------------------------------------------------- Cartesian Forces: Max 0.037844539 RMS 0.011325013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012657476 RMS 0.003671578 Search for a saddle point. Step number 5 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.07276 0.00839 0.01154 0.01557 0.02134 Eigenvalues --- 0.02202 0.02275 0.02317 0.02331 0.02356 Eigenvalues --- 0.02497 0.02655 0.03090 0.04526 0.04600 Eigenvalues --- 0.05536 0.10349 0.11655 0.11913 0.11972 Eigenvalues --- 0.12100 0.12158 0.12246 0.12528 0.15305 Eigenvalues --- 0.15448 0.16291 0.20354 0.25417 0.34846 Eigenvalues --- 0.36132 0.36408 0.36979 0.38059 0.38783 Eigenvalues --- 0.39209 0.39750 0.40179 0.40426 0.45294 Eigenvalues --- 0.46152 0.486491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00067 -0.17584 0.17399 0.00364 0.00198 R6 R7 R8 R9 R10 1 0.09903 -0.10633 0.00051 -0.00978 -0.00169 R11 R12 R13 R14 R15 1 0.05948 0.36550 0.09193 0.15638 0.17092 R16 R17 R18 R19 R20 1 0.05465 0.00732 0.00114 -0.03668 -0.35296 R21 R22 R23 R24 R25 1 -0.11167 -0.16339 -0.15358 -0.04632 0.00075 R26 R27 R28 R29 R30 1 -0.17274 0.16803 -0.00223 -0.01003 0.00381 R31 A1 A2 A3 A4 1 0.01097 0.02822 -0.02997 0.00355 0.03814 A5 A6 A7 A8 A9 1 0.04168 0.00169 -0.03947 -0.04165 -0.00127 A10 A11 A12 A13 A14 1 0.03028 -0.03166 -0.00070 0.03115 0.04675 A15 A16 A17 A18 D1 1 0.00435 -0.02827 -0.04192 -0.01073 0.18560 D2 D3 D4 D5 D6 1 -0.14584 0.18172 -0.14972 0.18181 -0.14128 D7 D8 D9 D10 D11 1 0.19378 -0.12931 -0.19836 0.14768 -0.21168 D12 D13 D14 D15 D16 1 0.13436 -0.18970 0.13448 -0.18568 0.13850 RFO step: Lambda0=2.311076353D-06 Lambda=-1.86294484D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.438 Iteration 1 RMS(Cart)= 0.02176261 RMS(Int)= 0.00052356 Iteration 2 RMS(Cart)= 0.00043391 RMS(Int)= 0.00030566 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00030566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02637 -0.00161 0.00000 0.00111 0.00095 2.02732 R2 2.59179 -0.00332 0.00000 0.00215 0.00218 2.59397 R3 2.59420 -0.00394 0.00000 0.00180 0.00184 2.59604 R4 4.62484 0.01266 0.00000 0.11470 0.11487 4.73972 R5 4.87890 0.01095 0.00000 0.14994 0.14989 5.02879 R6 5.10224 0.00340 0.00000 0.03122 0.03099 5.13323 R7 5.14527 0.00123 0.00000 0.01668 0.01641 5.16168 R8 5.15190 0.00880 0.00000 0.10090 0.10126 5.25316 R9 2.02474 -0.00049 0.00000 0.00084 0.00087 2.02561 R10 2.02503 -0.00044 0.00000 0.00123 0.00116 2.02619 R11 5.00695 0.00319 0.00000 0.04832 0.04817 5.05512 R12 4.07459 0.00002 0.00000 -0.01708 -0.01696 4.05763 R13 4.63608 0.00458 0.00000 0.04491 0.04481 4.68089 R14 4.73885 -0.00041 0.00000 -0.02507 -0.02508 4.71378 R15 4.76917 0.00125 0.00000 0.00950 0.00944 4.77861 R16 4.53197 0.00331 0.00000 0.02282 0.02298 4.55495 R17 2.02400 -0.00056 0.00000 0.00107 0.00109 2.02508 R18 2.02521 -0.00041 0.00000 0.00127 0.00119 2.02640 R19 4.97299 0.00479 0.00000 0.05997 0.05977 5.03276 R20 4.08313 0.00013 0.00000 -0.02060 -0.02048 4.06265 R21 4.68837 0.00310 0.00000 0.02941 0.02931 4.71768 R22 4.76153 -0.00086 0.00000 -0.03207 -0.03208 4.72945 R23 4.76190 0.00201 0.00000 0.01282 0.01279 4.77469 R24 4.53918 0.00331 0.00000 0.02103 0.02120 4.56039 R25 2.02634 -0.00154 0.00000 0.00117 0.00118 2.02753 R26 2.58772 -0.00376 0.00000 0.00280 0.00295 2.59068 R27 2.58985 -0.00461 0.00000 0.00246 0.00264 2.59249 R28 2.02110 -0.00067 0.00000 0.00132 0.00137 2.02247 R29 2.02963 -0.00022 0.00000 0.00071 0.00072 2.03035 R30 2.02272 -0.00057 0.00000 0.00115 0.00120 2.02392 R31 2.03036 -0.00022 0.00000 0.00062 0.00063 2.03099 A1 2.05478 -0.00023 0.00000 -0.00298 -0.00339 2.05139 A2 2.05505 -0.00032 0.00000 -0.00306 -0.00347 2.05158 A3 2.14524 -0.00091 0.00000 -0.00447 -0.00468 2.14055 A4 2.11022 -0.00037 0.00000 -0.00424 -0.00487 2.10536 A5 2.09905 -0.00055 0.00000 -0.00526 -0.00581 2.09325 A6 2.03916 -0.00062 0.00000 -0.00652 -0.00716 2.03200 A7 2.11041 -0.00036 0.00000 -0.00449 -0.00509 2.10533 A8 2.09755 -0.00047 0.00000 -0.00515 -0.00568 2.09188 A9 2.03802 -0.00059 0.00000 -0.00658 -0.00720 2.03082 A10 2.04229 -0.00092 0.00000 -0.00293 -0.00330 2.03899 A11 2.04122 -0.00080 0.00000 -0.00270 -0.00308 2.03815 A12 2.16554 0.00005 0.00000 -0.00683 -0.00723 2.15831 A13 2.10935 -0.00055 0.00000 -0.00373 -0.00438 2.10497 A14 2.10112 -0.00041 0.00000 -0.00542 -0.00603 2.09509 A15 2.04008 -0.00045 0.00000 -0.00651 -0.00716 2.03292 A16 2.10775 -0.00051 0.00000 -0.00379 -0.00439 2.10336 A17 2.10051 -0.00043 0.00000 -0.00550 -0.00608 2.09444 A18 2.03888 -0.00046 0.00000 -0.00661 -0.00722 2.03166 D1 -0.22959 -0.00552 0.00000 -0.04263 -0.04262 -0.27221 D2 -3.08221 0.00083 0.00000 0.02350 0.02324 -3.05897 D3 -3.11266 0.00110 0.00000 0.00522 0.00531 -3.10734 D4 0.31791 0.00745 0.00000 0.07134 0.07117 0.38908 D5 0.23423 0.00508 0.00000 0.04210 0.04206 0.27629 D6 3.07687 -0.00059 0.00000 -0.02260 -0.02234 3.05453 D7 3.11726 -0.00153 0.00000 -0.00575 -0.00586 3.11139 D8 -0.32329 -0.00720 0.00000 -0.07045 -0.07026 -0.39355 D9 0.25277 0.00576 0.00000 0.04652 0.04642 0.29919 D10 3.11429 -0.00023 0.00000 -0.02028 -0.02027 3.09401 D11 3.10751 -0.00127 0.00000 -0.00505 -0.00498 3.10252 D12 -0.31416 -0.00726 0.00000 -0.07185 -0.07168 -0.38584 D13 -0.26346 -0.00561 0.00000 -0.04484 -0.04474 -0.30820 D14 -3.11084 0.00003 0.00000 0.01962 0.01962 -3.09122 D15 -3.11836 0.00143 0.00000 0.00674 0.00668 -3.11168 D16 0.31745 0.00707 0.00000 0.07120 0.07104 0.38849 Item Value Threshold Converged? Maximum Force 0.012657 0.000450 NO RMS Force 0.003672 0.000300 NO Maximum Displacement 0.078355 0.001800 NO RMS Displacement 0.021786 0.001200 NO Predicted change in Energy=-7.213804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426673 -2.670894 -2.007006 2 1 0 2.488650 -2.684359 -1.855501 3 6 0 0.653364 -3.408667 -1.145664 4 1 0 1.095579 -4.159670 -0.521627 5 1 0 -0.403947 -3.484238 -1.306982 6 6 0 0.910119 -1.672180 -2.796289 7 1 0 1.548423 -1.097725 -3.437348 8 1 0 -0.134579 -1.669340 -3.038111 9 6 0 1.062896 -0.923272 -0.245103 10 1 0 2.126639 -0.944519 -0.106679 11 6 0 0.339688 -1.915339 0.364988 12 1 0 0.769629 -2.496355 1.154292 13 1 0 -0.732570 -1.918717 0.297035 14 6 0 0.590586 -0.171158 -1.290720 15 1 0 1.209562 0.573692 -1.748031 16 1 0 -0.468166 -0.075744 -1.448953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072814 0.000000 3 C 1.372671 2.096846 0.000000 4 H 2.128950 2.428252 1.071905 0.000000 5 H 2.121965 3.050869 1.072214 1.822517 0.000000 6 C 1.373763 2.097939 2.409538 3.375809 2.688561 7 H 2.129686 2.429748 3.375411 4.252294 3.747753 8 H 2.122215 3.051255 2.688395 3.748029 2.522543 9 C 2.508151 2.779853 2.675054 3.248354 3.136521 10 H 2.661121 2.493285 3.053204 3.401832 3.780842 11 C 2.716387 3.184337 2.147205 2.528730 2.410377 12 H 3.233570 3.471200 2.477020 2.383603 2.900183 13 H 3.246030 3.949162 2.494423 3.005696 2.265330 14 C 2.731445 3.199658 3.241366 4.093257 3.459170 15 H 3.262138 3.501787 4.065880 4.890989 4.389160 16 H 3.261386 3.963952 3.529616 4.470310 3.412053 6 7 8 9 10 6 C 0.000000 7 H 1.071628 0.000000 8 H 1.072324 1.821710 0.000000 9 C 2.663222 3.233666 3.129130 0.000000 10 H 3.040298 3.383956 3.772501 1.072922 0.000000 11 C 3.221520 4.072750 3.444783 1.370927 2.087620 12 H 4.038080 4.862699 4.367813 2.125771 2.416551 13 H 3.511106 4.452255 3.397497 2.123329 3.047478 14 C 2.149862 2.526656 2.413253 1.371885 2.087942 15 H 2.496488 2.400469 2.915855 2.126312 2.416615 16 H 2.502717 3.010779 2.275138 2.124078 3.047865 11 12 13 14 15 11 C 0.000000 12 H 1.070247 0.000000 13 H 1.074414 1.823502 0.000000 14 C 2.417951 3.378858 2.706598 0.000000 15 H 3.378877 4.247612 3.763811 1.071012 0.000000 16 H 2.706865 3.764090 2.552436 1.074754 1.823729 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228880 -0.361345 -0.415384 2 1 0 1.300502 -0.380991 -1.485625 3 6 0 1.364365 0.854343 0.207490 4 1 0 1.775636 1.693844 -0.316986 5 1 0 1.375489 0.908603 1.278272 6 6 0 0.671511 -1.453430 0.204226 7 1 0 0.556408 -2.379909 -0.321869 8 1 0 0.654322 -1.508654 1.274989 9 6 0 -1.176927 0.346664 -0.455844 10 1 0 -1.092079 0.319349 -1.525057 11 6 0 -0.694168 1.464145 0.174728 12 1 0 -0.511118 2.363865 -0.375205 13 1 0 -0.792224 1.565311 1.239865 14 6 0 -1.392025 -0.850909 0.177890 15 1 0 -1.745388 -1.700464 -0.370251 16 1 0 -1.531362 -0.877760 1.243235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4985662 4.0404202 2.5032247 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 232.0640783376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.589817256 A.U. after 15 cycles Convg = 0.2397D-08 -V/T = 2.0008 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001300776 -0.025403481 -0.028068155 2 1 0.002466662 -0.002204540 -0.001935071 3 6 0.000479882 0.006902617 0.003648575 4 1 -0.000228905 -0.001903705 -0.001759799 5 1 -0.000085012 -0.004451896 -0.003534701 6 6 -0.000070613 0.003396788 0.006351942 7 1 0.000036857 -0.001619455 -0.002166041 8 1 0.000068759 -0.003193489 -0.004454440 9 6 -0.009904240 0.026776342 0.026546410 10 1 0.001706506 0.003254193 0.003658247 11 6 0.003557416 -0.003382199 -0.005796272 12 1 -0.000610418 0.002647637 0.004140908 13 1 0.000267168 0.001394352 0.002458547 14 6 0.003510243 -0.007219720 -0.002594952 15 1 -0.000518073 0.003018944 0.002190519 16 1 0.000624545 0.001987611 0.001314282 ------------------------------------------------------------------- Cartesian Forces: Max 0.028068155 RMS 0.008375865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009355507 RMS 0.002721849 Search for a saddle point. Step number 6 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.07237 0.00849 0.01154 0.01436 0.02132 Eigenvalues --- 0.02193 0.02270 0.02317 0.02329 0.02348 Eigenvalues --- 0.02496 0.02645 0.03200 0.04520 0.04555 Eigenvalues --- 0.05536 0.10207 0.11558 0.11646 0.11807 Eigenvalues --- 0.11967 0.12047 0.12129 0.12428 0.15218 Eigenvalues --- 0.15375 0.16246 0.20122 0.25382 0.34822 Eigenvalues --- 0.36096 0.36392 0.36918 0.38001 0.38735 Eigenvalues --- 0.39194 0.39723 0.40155 0.40412 0.45167 Eigenvalues --- 0.46130 0.486171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00079 -0.17712 0.17513 0.00403 0.00223 R6 R7 R8 R9 R10 1 0.10191 -0.10954 0.00122 -0.00922 -0.00144 R11 R12 R13 R14 R15 1 0.06286 0.36593 0.09150 0.15624 0.17037 R16 R17 R18 R19 R20 1 0.05449 0.00674 0.00096 -0.03927 -0.35340 R21 R22 R23 R24 R25 1 -0.11078 -0.16350 -0.15280 -0.04617 0.00087 R26 R27 R28 R29 R30 1 -0.17388 0.16950 -0.00185 -0.00968 0.00332 R31 A1 A2 A3 A4 1 0.01068 0.02822 -0.02971 0.00352 0.04408 A5 A6 A7 A8 A9 1 0.04792 0.00830 -0.04510 -0.04763 -0.00769 A10 A11 A12 A13 A14 1 0.02999 -0.03163 -0.00082 0.03755 0.05324 A15 A16 A17 A18 D1 1 0.01125 -0.03401 -0.04778 -0.01699 0.18335 D2 D3 D4 D5 D6 1 -0.14497 0.18064 -0.14768 0.17999 -0.14030 D7 D8 D9 D10 D11 1 0.19226 -0.12803 -0.19644 0.14655 -0.21048 D12 D13 D14 D15 D16 1 0.13250 -0.18759 0.13383 -0.18450 0.13691 RFO step: Lambda0=4.581367344D-07 Lambda=-1.31462999D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.463 Iteration 1 RMS(Cart)= 0.02336758 RMS(Int)= 0.00049393 Iteration 2 RMS(Cart)= 0.00046742 RMS(Int)= 0.00023805 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00023805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02732 -0.00089 0.00000 0.00141 0.00125 2.02857 R2 2.59397 -0.00178 0.00000 0.00346 0.00348 2.59745 R3 2.59604 -0.00214 0.00000 0.00288 0.00291 2.59894 R4 4.73972 0.00936 0.00000 0.11220 0.11233 4.85205 R5 5.02879 0.00911 0.00000 0.16724 0.16714 5.19593 R6 5.13323 0.00257 0.00000 0.02858 0.02837 5.16160 R7 5.16168 0.00112 0.00000 0.01771 0.01748 5.17916 R8 5.25316 0.00711 0.00000 0.11321 0.11357 5.36674 R9 2.02561 -0.00030 0.00000 0.00101 0.00103 2.02664 R10 2.02619 -0.00008 0.00000 0.00148 0.00140 2.02759 R11 5.05512 0.00273 0.00000 0.04969 0.04954 5.10466 R12 4.05763 -0.00016 0.00000 -0.01639 -0.01625 4.04138 R13 4.68089 0.00339 0.00000 0.04096 0.04086 4.72175 R14 4.71378 -0.00070 0.00000 -0.03220 -0.03223 4.68155 R15 4.77861 0.00095 0.00000 0.00943 0.00940 4.78801 R16 4.55495 0.00223 0.00000 0.01457 0.01473 4.56968 R17 2.02508 -0.00032 0.00000 0.00123 0.00123 2.02632 R18 2.02640 -0.00008 0.00000 0.00148 0.00140 2.02780 R19 5.03276 0.00381 0.00000 0.05847 0.05828 5.09105 R20 4.06265 -0.00014 0.00000 -0.01847 -0.01832 4.04433 R21 4.71768 0.00229 0.00000 0.02816 0.02807 4.74575 R22 4.72945 -0.00106 0.00000 -0.03772 -0.03777 4.69168 R23 4.77469 0.00142 0.00000 0.01170 0.01169 4.78638 R24 4.56039 0.00221 0.00000 0.01269 0.01286 4.57324 R25 2.02753 -0.00100 0.00000 0.00145 0.00149 2.02902 R26 2.59068 -0.00215 0.00000 0.00437 0.00452 2.59520 R27 2.59249 -0.00264 0.00000 0.00382 0.00399 2.59648 R28 2.02247 -0.00033 0.00000 0.00172 0.00177 2.02424 R29 2.03035 -0.00007 0.00000 0.00061 0.00063 2.03098 R30 2.02392 -0.00032 0.00000 0.00142 0.00147 2.02539 R31 2.03099 -0.00008 0.00000 0.00046 0.00048 2.03147 A1 2.05139 -0.00026 0.00000 -0.00297 -0.00325 2.04814 A2 2.05158 -0.00031 0.00000 -0.00307 -0.00335 2.04823 A3 2.14055 -0.00064 0.00000 -0.00378 -0.00388 2.13668 A4 2.10536 -0.00032 0.00000 -0.00447 -0.00495 2.10041 A5 2.09325 -0.00043 0.00000 -0.00511 -0.00551 2.08773 A6 2.03200 -0.00063 0.00000 -0.00770 -0.00820 2.02380 A7 2.10533 -0.00031 0.00000 -0.00460 -0.00503 2.10029 A8 2.09188 -0.00037 0.00000 -0.00480 -0.00517 2.08671 A9 2.03082 -0.00059 0.00000 -0.00757 -0.00803 2.02279 A10 2.03899 -0.00063 0.00000 -0.00164 -0.00183 2.03716 A11 2.03815 -0.00055 0.00000 -0.00136 -0.00156 2.03659 A12 2.15831 -0.00019 0.00000 -0.00800 -0.00824 2.15007 A13 2.10497 -0.00046 0.00000 -0.00391 -0.00443 2.10055 A14 2.09509 -0.00034 0.00000 -0.00558 -0.00607 2.08902 A15 2.03292 -0.00050 0.00000 -0.00783 -0.00835 2.02457 A16 2.10336 -0.00042 0.00000 -0.00371 -0.00417 2.09919 A17 2.09444 -0.00036 0.00000 -0.00552 -0.00596 2.08848 A18 2.03166 -0.00050 0.00000 -0.00769 -0.00815 2.02351 D1 -0.27221 -0.00380 0.00000 -0.03183 -0.03183 -0.30404 D2 -3.05897 0.00081 0.00000 0.02599 0.02573 -3.03324 D3 -3.10734 0.00081 0.00000 0.00562 0.00574 -3.10160 D4 0.38908 0.00542 0.00000 0.06344 0.06330 0.45237 D5 0.27629 0.00352 0.00000 0.03080 0.03079 0.30708 D6 3.05453 -0.00065 0.00000 -0.02462 -0.02435 3.03018 D7 3.11139 -0.00108 0.00000 -0.00663 -0.00677 3.10463 D8 -0.39355 -0.00526 0.00000 -0.06206 -0.06191 -0.45546 D9 0.29919 0.00394 0.00000 0.03268 0.03258 0.33178 D10 3.09401 -0.00051 0.00000 -0.02671 -0.02673 3.06728 D11 3.10252 -0.00085 0.00000 -0.00523 -0.00517 3.09735 D12 -0.38584 -0.00530 0.00000 -0.06463 -0.06449 -0.45033 D13 -0.30820 -0.00382 0.00000 -0.03022 -0.03013 -0.33833 D14 -3.09122 0.00040 0.00000 0.02579 0.02582 -3.06540 D15 -3.11168 0.00098 0.00000 0.00772 0.00766 -3.10402 D16 0.38849 0.00520 0.00000 0.06373 0.06362 0.45210 Item Value Threshold Converged? Maximum Force 0.009356 0.000450 NO RMS Force 0.002722 0.000300 NO Maximum Displacement 0.090587 0.001800 NO RMS Displacement 0.023404 0.001200 NO Predicted change in Energy=-5.272460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420578 -2.687399 -2.027906 2 1 0 2.484238 -2.708089 -1.884556 3 6 0 0.650234 -3.405181 -1.144368 4 1 0 1.093602 -4.167836 -0.534507 5 1 0 -0.406082 -3.492333 -1.311213 6 6 0 0.906197 -1.669653 -2.796708 7 1 0 1.544801 -1.108984 -3.450637 8 1 0 -0.136866 -1.671799 -3.048665 9 6 0 1.060954 -0.900679 -0.219362 10 1 0 2.122582 -0.901423 -0.058743 11 6 0 0.347529 -1.919151 0.363516 12 1 0 0.767921 -2.479870 1.173640 13 1 0 -0.724776 -1.927053 0.291541 14 6 0 0.599776 -0.177888 -1.293028 15 1 0 1.210474 0.584976 -1.733273 16 1 0 -0.458616 -0.086123 -1.457430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073475 0.000000 3 C 1.374512 2.096995 0.000000 4 H 2.128109 2.426388 1.072449 0.000000 5 H 2.120909 3.049215 1.072957 1.818964 0.000000 6 C 1.375300 2.097757 2.409939 3.375440 2.692756 7 H 2.128612 2.427404 3.375152 4.250173 3.750125 8 H 2.121090 3.049464 2.692673 3.750366 2.530921 9 C 2.567593 2.839954 2.701270 3.282483 3.171909 10 H 2.749568 2.593922 3.100838 3.457543 3.830880 11 C 2.731399 3.200277 2.138604 2.533703 2.418171 12 H 3.273977 3.514312 2.498642 2.423441 2.928799 13 H 3.249694 3.955147 2.477368 3.001661 2.262850 14 C 2.740694 3.209831 3.231109 4.091320 3.463759 15 H 3.292323 3.534068 4.072104 4.903052 4.406341 16 H 3.259363 3.964534 3.513360 4.463356 3.409752 6 7 8 9 10 6 C 0.000000 7 H 1.072282 0.000000 8 H 1.073064 1.818336 0.000000 9 C 2.694065 3.273934 3.167706 0.000000 10 H 3.092932 3.447008 3.825993 1.073710 0.000000 11 C 3.218909 4.078921 3.455257 1.373320 2.089231 12 H 4.054533 4.885367 4.393117 2.126068 2.417719 13 H 3.501944 4.452428 3.401143 2.122098 3.046648 14 C 2.140166 2.532842 2.420056 1.373998 2.089474 15 H 2.511341 2.435286 2.939152 2.126371 2.417721 16 H 2.482730 3.005461 2.269344 2.122595 3.046904 11 12 13 14 15 11 C 0.000000 12 H 1.071184 0.000000 13 H 1.074747 1.819849 0.000000 14 C 2.416561 3.378142 2.706451 0.000000 15 H 3.378143 4.247267 3.762360 1.071788 0.000000 16 H 2.706604 3.762572 2.553187 1.075009 1.819980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295606 -0.131192 -0.417399 2 1 0 1.370070 -0.137766 -1.488268 3 6 0 1.180563 1.091398 0.200113 4 1 0 1.441889 1.989827 -0.323988 5 1 0 1.204355 1.148780 1.271270 6 6 0 0.929343 -1.305410 0.197837 7 1 0 1.001577 -2.237475 -0.327353 8 1 0 0.943561 -1.368668 1.268941 9 6 0 -1.258699 0.128002 -0.446981 10 1 0 -1.210634 0.121876 -1.519597 11 6 0 -0.946708 1.310203 0.178375 12 1 0 -0.968993 2.232669 -0.365679 13 1 0 -1.045438 1.390156 1.245587 14 6 0 -1.200187 -1.093026 0.180346 15 1 0 -1.420898 -1.990487 -0.362406 16 1 0 -1.315003 -1.148760 1.247752 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5038830 3.9901077 2.4820965 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 231.4626180498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.595104925 A.U. after 14 cycles Convg = 0.7435D-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 -0.001181489 -0.017935453 -0.019737665 2 1 0.002200091 -0.002257492 -0.002032076 3 6 0.000206029 0.004457706 0.002472884 4 1 -0.000178882 -0.001244464 -0.001112675 5 1 -0.000103750 -0.003046430 -0.002264122 6 6 -0.000183375 0.002423483 0.004132872 7 1 0.000002826 -0.001011212 -0.001402620 8 1 0.000036413 -0.002037378 -0.003043043 9 6 -0.006903444 0.018405537 0.018279559 10 1 0.001355672 0.003353886 0.003722075 11 6 0.002345179 -0.002172270 -0.003913642 12 1 -0.000407761 0.001686770 0.002768578 13 1 0.000305073 0.000789093 0.001697687 14 6 0.002261250 -0.004767203 -0.001719360 15 1 -0.000342695 0.001984923 0.001388222 16 1 0.000588864 0.001370504 0.000763326 ------------------------------------------------------------------- Cartesian Forces: Max 0.019737665 RMS 0.005838582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007250127 RMS 0.001941346 Search for a saddle point. Step number 7 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.07197 0.00855 0.01118 0.01348 0.02129 Eigenvalues --- 0.02183 0.02265 0.02316 0.02325 0.02341 Eigenvalues --- 0.02496 0.02634 0.03277 0.04506 0.04527 Eigenvalues --- 0.05535 0.10015 0.11222 0.11412 0.11654 Eigenvalues --- 0.11872 0.11985 0.12077 0.12371 0.15134 Eigenvalues --- 0.15310 0.16188 0.19896 0.25346 0.34804 Eigenvalues --- 0.36058 0.36375 0.36846 0.37944 0.38688 Eigenvalues --- 0.39176 0.39694 0.40134 0.40393 0.45026 Eigenvalues --- 0.46107 0.485751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00089 -0.17830 0.17619 0.00414 0.00218 R6 R7 R8 R9 R10 1 0.10464 -0.11257 0.00164 -0.00872 -0.00112 R11 R12 R13 R14 R15 1 0.06597 0.36640 0.09118 0.15602 0.16993 R16 R17 R18 R19 R20 1 0.05410 0.00622 0.00068 -0.04201 -0.35380 R21 R22 R23 R24 R25 1 -0.11018 -0.16344 -0.15221 -0.04584 0.00097 R26 R27 R28 R29 R30 1 -0.17500 0.17085 -0.00154 -0.00924 0.00292 R31 A1 A2 A3 A4 1 0.01031 0.02822 -0.02951 0.00351 0.04920 A5 A6 A7 A8 A9 1 0.05330 0.01418 -0.04984 -0.05267 -0.01327 A10 A11 A12 A13 A14 1 0.02979 -0.03158 -0.00092 0.04318 0.05895 A15 A16 A17 A18 D1 1 0.01753 -0.03890 -0.05282 -0.02251 0.18133 D2 D3 D4 D5 D6 1 -0.14383 0.17947 -0.14568 0.17824 -0.13902 D7 D8 D9 D10 D11 1 0.19080 -0.12646 -0.19473 0.14517 -0.20926 D12 D13 D14 D15 D16 1 0.13064 -0.18567 0.13285 -0.18333 0.13519 RFO step: Lambda0=9.374136439D-08 Lambda=-8.70425567D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.497 Iteration 1 RMS(Cart)= 0.02506705 RMS(Int)= 0.00046036 Iteration 2 RMS(Cart)= 0.00049811 RMS(Int)= 0.00016899 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00016899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02857 -0.00046 0.00000 0.00152 0.00138 2.02995 R2 2.59745 -0.00094 0.00000 0.00399 0.00399 2.60144 R3 2.59894 -0.00115 0.00000 0.00336 0.00337 2.60231 R4 4.85205 0.00664 0.00000 0.10794 0.10802 4.96007 R5 5.19593 0.00725 0.00000 0.18129 0.18114 5.37707 R6 5.16160 0.00183 0.00000 0.02781 0.02764 5.18923 R7 5.17916 0.00093 0.00000 0.02025 0.02007 5.19923 R8 5.36674 0.00560 0.00000 0.12689 0.12721 5.49395 R9 2.02664 -0.00020 0.00000 0.00102 0.00102 2.02765 R10 2.02759 0.00007 0.00000 0.00140 0.00134 2.02893 R11 5.10466 0.00212 0.00000 0.04913 0.04900 5.15366 R12 4.04138 -0.00015 0.00000 -0.01339 -0.01324 4.02813 R13 4.72175 0.00233 0.00000 0.03598 0.03591 4.75766 R14 4.68155 -0.00078 0.00000 -0.03608 -0.03616 4.64539 R15 4.78801 0.00069 0.00000 0.01035 0.01035 4.79836 R16 4.56968 0.00134 0.00000 0.00540 0.00554 4.57522 R17 2.02632 -0.00020 0.00000 0.00118 0.00117 2.02749 R18 2.02780 0.00006 0.00000 0.00136 0.00129 2.02909 R19 5.09105 0.00280 0.00000 0.05523 0.05507 5.14612 R20 4.04433 -0.00016 0.00000 -0.01453 -0.01437 4.02995 R21 4.74575 0.00160 0.00000 0.02630 0.02624 4.77198 R22 4.69168 -0.00103 0.00000 -0.04026 -0.04035 4.65133 R23 4.78638 0.00097 0.00000 0.01161 0.01163 4.79801 R24 4.57324 0.00133 0.00000 0.00373 0.00388 4.57712 R25 2.02902 -0.00071 0.00000 0.00148 0.00154 2.03055 R26 2.59520 -0.00128 0.00000 0.00490 0.00505 2.60025 R27 2.59648 -0.00156 0.00000 0.00432 0.00448 2.60096 R28 2.02424 -0.00018 0.00000 0.00180 0.00183 2.02608 R29 2.03098 -0.00003 0.00000 0.00033 0.00037 2.03134 R30 2.02539 -0.00021 0.00000 0.00142 0.00145 2.02684 R31 2.03147 -0.00005 0.00000 0.00015 0.00019 2.03166 A1 2.04814 -0.00019 0.00000 -0.00209 -0.00226 2.04588 A2 2.04823 -0.00021 0.00000 -0.00218 -0.00235 2.04589 A3 2.13668 -0.00049 0.00000 -0.00327 -0.00328 2.13340 A4 2.10041 -0.00025 0.00000 -0.00418 -0.00449 2.09592 A5 2.08773 -0.00031 0.00000 -0.00453 -0.00478 2.08295 A6 2.02380 -0.00050 0.00000 -0.00776 -0.00810 2.01570 A7 2.10029 -0.00025 0.00000 -0.00418 -0.00445 2.09585 A8 2.08671 -0.00027 0.00000 -0.00416 -0.00438 2.08234 A9 2.02279 -0.00047 0.00000 -0.00749 -0.00780 2.01499 A10 2.03716 -0.00034 0.00000 0.00037 0.00033 2.03749 A11 2.03659 -0.00029 0.00000 0.00060 0.00056 2.03715 A12 2.15007 -0.00031 0.00000 -0.00821 -0.00835 2.14172 A13 2.10055 -0.00038 0.00000 -0.00373 -0.00409 2.09646 A14 2.08902 -0.00025 0.00000 -0.00515 -0.00550 2.08352 A15 2.02457 -0.00042 0.00000 -0.00797 -0.00833 2.01625 A16 2.09919 -0.00034 0.00000 -0.00336 -0.00367 2.09552 A17 2.08848 -0.00026 0.00000 -0.00500 -0.00532 2.08316 A18 2.02351 -0.00042 0.00000 -0.00766 -0.00797 2.01554 D1 -0.30404 -0.00238 0.00000 -0.01888 -0.01889 -0.32293 D2 -3.03324 0.00069 0.00000 0.02835 0.02812 -3.00513 D3 -3.10160 0.00060 0.00000 0.00656 0.00669 -3.09491 D4 0.45237 0.00367 0.00000 0.05379 0.05370 0.50607 D5 0.30708 0.00221 0.00000 0.01776 0.01777 0.32485 D6 3.03018 -0.00059 0.00000 -0.02694 -0.02670 3.00348 D7 3.10463 -0.00076 0.00000 -0.00766 -0.00780 3.09683 D8 -0.45546 -0.00356 0.00000 -0.05236 -0.05227 -0.50773 D9 0.33178 0.00239 0.00000 0.01588 0.01580 0.34758 D10 3.06728 -0.00065 0.00000 -0.03324 -0.03329 3.03399 D11 3.09735 -0.00055 0.00000 -0.00593 -0.00589 3.09146 D12 -0.45033 -0.00360 0.00000 -0.05505 -0.05498 -0.50531 D13 -0.33833 -0.00231 0.00000 -0.01342 -0.01335 -0.35168 D14 -3.06540 0.00059 0.00000 0.03232 0.03238 -3.03301 D15 -3.10402 0.00065 0.00000 0.00843 0.00838 -3.09564 D16 0.45210 0.00354 0.00000 0.05416 0.05411 0.50621 Item Value Threshold Converged? Maximum Force 0.007250 0.000450 NO RMS Force 0.001941 0.000300 NO Maximum Displacement 0.101041 0.001800 NO RMS Displacement 0.025142 0.001200 NO Predicted change in Energy=-3.642921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414218 -2.703975 -2.048171 2 1 0 2.480149 -2.738533 -1.919676 3 6 0 0.647887 -3.403170 -1.143206 4 1 0 1.091918 -4.176430 -0.546373 5 1 0 -0.408488 -3.497558 -1.310296 6 6 0 0.903348 -1.667660 -2.797450 7 1 0 1.541882 -1.119310 -3.462809 8 1 0 -0.139014 -1.669377 -3.055154 9 6 0 1.058217 -0.879054 -0.195532 10 1 0 2.115405 -0.851586 -0.005274 11 6 0 0.355713 -1.922533 0.362134 12 1 0 0.766209 -2.465676 1.190385 13 1 0 -0.716243 -1.938167 0.283618 14 6 0 0.608974 -0.183297 -1.294846 15 1 0 1.210946 0.595641 -1.720596 16 1 0 -0.448576 -0.097800 -1.468453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074204 0.000000 3 C 1.376625 2.098054 0.000000 4 H 2.127768 2.425015 1.072989 0.000000 5 H 2.120492 3.048226 1.073665 1.815396 0.000000 6 C 1.377083 2.098466 2.411178 3.375921 2.698345 7 H 2.128066 2.425590 3.375767 4.249006 3.754106 8 H 2.120599 3.048347 2.698295 3.754264 2.541533 9 C 2.624756 2.907271 2.727200 3.316160 3.201638 10 H 2.845424 2.712663 3.155801 3.520640 3.882562 11 C 2.746025 3.222691 2.131596 2.539180 2.421100 12 H 3.311336 3.561533 2.517646 2.459491 2.949254 13 H 3.250010 3.963838 2.458234 2.994687 2.250994 14 C 2.751315 3.228148 3.223677 4.091279 3.466957 15 H 3.322061 3.573125 4.079326 4.915855 4.420994 16 H 3.255491 3.969194 3.497641 4.456297 3.403670 6 7 8 9 10 6 C 0.000000 7 H 1.072901 0.000000 8 H 1.073747 1.814984 0.000000 9 C 2.723208 3.311609 3.199283 0.000000 10 H 3.151398 3.514990 3.879814 1.074523 0.000000 11 C 3.216805 4.084403 3.462182 1.375991 2.092470 12 H 4.069210 4.905771 4.413403 2.126830 2.419756 13 H 3.491308 4.450323 3.398947 2.121324 3.046695 14 C 2.132559 2.538996 2.422108 1.376368 2.092592 15 H 2.525225 2.466957 2.955291 2.126939 2.419677 16 H 2.461379 2.997142 2.254618 2.121582 3.046816 11 12 13 14 15 11 C 0.000000 12 H 1.072153 0.000000 13 H 1.074941 1.816083 0.000000 14 C 2.415505 3.377922 2.706902 0.000000 15 H 3.377926 4.247737 3.761797 1.072556 0.000000 16 H 2.706950 3.761910 2.555064 1.075110 1.816164 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322461 -0.050969 -0.418237 2 1 0 1.408200 -0.053712 -1.489011 3 6 0 1.108188 1.163664 0.193196 4 1 0 1.324019 2.074987 -0.330456 5 1 0 1.143067 1.226895 1.264430 6 6 0 1.010613 -1.245539 0.191773 7 1 0 1.153806 -2.170608 -0.332497 8 1 0 1.041880 -1.312623 1.262966 9 6 0 -1.300263 0.050488 -0.437537 10 1 0 -1.302383 0.049960 -1.512058 11 6 0 -1.021703 1.247932 0.180430 12 1 0 -1.133528 2.169221 -0.356445 13 1 0 -1.105880 1.321725 1.249526 14 6 0 -1.120421 -1.165555 0.181564 15 1 0 -1.311193 -2.074798 -0.354403 16 1 0 -1.211233 -1.231165 1.250820 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5093942 3.9394546 2.4597604 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 230.8508311368 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.598768157 A.U. after 13 cycles Convg = 0.3405D-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 -0.000924713 -0.011760574 -0.012909609 2 1 0.001769269 -0.002064017 -0.001889655 3 6 0.000022430 0.002579578 0.001371670 4 1 -0.000085040 -0.000696181 -0.000641809 5 1 -0.000044357 -0.001859547 -0.001319994 6 6 -0.000232253 0.001371015 0.002359559 7 1 0.000018047 -0.000583611 -0.000772358 8 1 0.000057364 -0.001195651 -0.001852240 9 6 -0.004413889 0.011627676 0.011551015 10 1 0.000865226 0.003035670 0.003317672 11 6 0.001306648 -0.001078569 -0.002341449 12 1 -0.000195715 0.000990388 0.001618389 13 1 0.000312189 0.000422468 0.001076596 14 6 0.001202717 -0.002776176 -0.000809371 15 1 -0.000160860 0.001122338 0.000811750 16 1 0.000502938 0.000865192 0.000429831 ------------------------------------------------------------------- Cartesian Forces: Max 0.012909609 RMS 0.003764356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005364319 RMS 0.001308639 Search for a saddle point. Step number 8 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.07159 0.00853 0.01049 0.01318 0.02127 Eigenvalues --- 0.02174 0.02259 0.02315 0.02320 0.02336 Eigenvalues --- 0.02498 0.02625 0.03319 0.04484 0.04516 Eigenvalues --- 0.05534 0.09762 0.10860 0.11206 0.11556 Eigenvalues --- 0.11794 0.11939 0.12038 0.12324 0.15063 Eigenvalues --- 0.15261 0.16120 0.19686 0.25314 0.34794 Eigenvalues --- 0.36023 0.36359 0.36763 0.37896 0.38647 Eigenvalues --- 0.39155 0.39664 0.40121 0.40371 0.44880 Eigenvalues --- 0.46083 0.485191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00099 -0.17936 0.17716 0.00398 0.00173 R6 R7 R8 R9 R10 1 0.10713 -0.11537 0.00168 -0.00829 -0.00075 R11 R12 R13 R14 R15 1 0.06878 0.36682 0.09100 0.15574 0.16957 R16 R17 R18 R19 R20 1 0.05349 0.00579 0.00031 -0.04482 -0.35412 R21 R22 R23 R24 R25 1 -0.10989 -0.16317 -0.15179 -0.04526 0.00106 R26 R27 R28 R29 R30 1 -0.17610 0.17211 -0.00133 -0.00874 0.00263 R31 A1 A2 A3 A4 1 0.00989 0.02823 -0.02939 0.00351 0.05331 A5 A6 A7 A8 A9 1 0.05759 0.01906 -0.05357 -0.05660 -0.01779 A10 A11 A12 A13 A14 1 0.02969 -0.03155 -0.00100 0.04779 0.06360 A15 A16 A17 A18 D1 1 0.02283 -0.04281 -0.05687 -0.02708 0.17962 D2 D3 D4 D5 D6 1 -0.14253 0.17833 -0.14382 0.17672 -0.13753 D7 D8 D9 D10 D11 1 0.18949 -0.12476 -0.19334 0.14374 -0.20815 D12 D13 D14 D15 D16 1 0.12892 -0.18417 0.13162 -0.18230 0.13348 RFO step: Lambda0=3.939120121D-08 Lambda=-5.22964499D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.02647936 RMS(Int)= 0.00044292 Iteration 2 RMS(Cart)= 0.00051744 RMS(Int)= 0.00011411 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00011411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02995 -0.00022 0.00000 0.00154 0.00144 2.03139 R2 2.60144 -0.00056 0.00000 0.00391 0.00391 2.60536 R3 2.60231 -0.00068 0.00000 0.00339 0.00339 2.60570 R4 4.96007 0.00444 0.00000 0.10238 0.10246 5.06253 R5 5.37707 0.00536 0.00000 0.18905 0.18884 5.56591 R6 5.18923 0.00123 0.00000 0.02945 0.02934 5.21857 R7 5.19923 0.00072 0.00000 0.02454 0.02442 5.22365 R8 5.49395 0.00418 0.00000 0.13994 0.14017 5.63412 R9 2.02765 -0.00016 0.00000 0.00089 0.00088 2.02853 R10 2.02893 0.00007 0.00000 0.00106 0.00102 2.02995 R11 5.15366 0.00146 0.00000 0.04696 0.04688 5.20054 R12 4.02813 -0.00005 0.00000 -0.00800 -0.00786 4.02028 R13 4.75766 0.00147 0.00000 0.03154 0.03152 4.78918 R14 4.64539 -0.00066 0.00000 -0.03508 -0.03518 4.61021 R15 4.79836 0.00048 0.00000 0.01272 0.01275 4.81110 R16 4.57522 0.00071 0.00000 -0.00251 -0.00243 4.57279 R17 2.02749 -0.00016 0.00000 0.00099 0.00097 2.02846 R18 2.02909 0.00005 0.00000 0.00099 0.00095 2.03003 R19 5.14612 0.00185 0.00000 0.05087 0.05078 5.19689 R20 4.02995 -0.00004 0.00000 -0.00862 -0.00848 4.02147 R21 4.77198 0.00104 0.00000 0.02487 0.02485 4.79683 R22 4.65133 -0.00082 0.00000 -0.03808 -0.03820 4.61314 R23 4.79801 0.00063 0.00000 0.01328 0.01332 4.81132 R24 4.57712 0.00072 0.00000 -0.00369 -0.00360 4.57352 R25 2.03055 -0.00056 0.00000 0.00134 0.00143 2.03198 R26 2.60025 -0.00087 0.00000 0.00458 0.00470 2.60494 R27 2.60096 -0.00102 0.00000 0.00411 0.00423 2.60519 R28 2.02608 -0.00013 0.00000 0.00158 0.00159 2.02767 R29 2.03134 -0.00006 0.00000 -0.00004 0.00001 2.03135 R30 2.02684 -0.00017 0.00000 0.00121 0.00122 2.02806 R31 2.03166 -0.00008 0.00000 -0.00021 -0.00016 2.03151 A1 2.04588 -0.00007 0.00000 -0.00054 -0.00061 2.04527 A2 2.04589 -0.00007 0.00000 -0.00059 -0.00066 2.04522 A3 2.13340 -0.00042 0.00000 -0.00313 -0.00311 2.13029 A4 2.09592 -0.00020 0.00000 -0.00354 -0.00371 2.09221 A5 2.08295 -0.00021 0.00000 -0.00376 -0.00390 2.07904 A6 2.01570 -0.00030 0.00000 -0.00678 -0.00698 2.00872 A7 2.09585 -0.00020 0.00000 -0.00347 -0.00362 2.09223 A8 2.08234 -0.00019 0.00000 -0.00346 -0.00358 2.07876 A9 2.01499 -0.00028 0.00000 -0.00647 -0.00665 2.00834 A10 2.03749 -0.00011 0.00000 0.00258 0.00263 2.04012 A11 2.03715 -0.00008 0.00000 0.00274 0.00280 2.03994 A12 2.14172 -0.00035 0.00000 -0.00754 -0.00765 2.13407 A13 2.09646 -0.00031 0.00000 -0.00334 -0.00354 2.09292 A14 2.08352 -0.00016 0.00000 -0.00429 -0.00452 2.07900 A15 2.01625 -0.00026 0.00000 -0.00696 -0.00717 2.00908 A16 2.09552 -0.00028 0.00000 -0.00293 -0.00311 2.09241 A17 2.08316 -0.00017 0.00000 -0.00414 -0.00435 2.07881 A18 2.01554 -0.00026 0.00000 -0.00663 -0.00681 2.00873 D1 -0.32293 -0.00131 0.00000 -0.00548 -0.00549 -0.32842 D2 -3.00513 0.00051 0.00000 0.03064 0.03047 -2.97466 D3 -3.09491 0.00043 0.00000 0.00765 0.00778 -3.08713 D4 0.50607 0.00226 0.00000 0.04377 0.04374 0.54981 D5 0.32485 0.00121 0.00000 0.00458 0.00459 0.32943 D6 3.00348 -0.00045 0.00000 -0.02952 -0.02935 2.97413 D7 3.09683 -0.00053 0.00000 -0.00854 -0.00867 3.08815 D8 -0.50773 -0.00220 0.00000 -0.04264 -0.04261 -0.55033 D9 0.34758 0.00123 0.00000 -0.00106 -0.00114 0.34644 D10 3.03399 -0.00065 0.00000 -0.03883 -0.03892 2.99508 D11 3.09146 -0.00035 0.00000 -0.00663 -0.00661 3.08485 D12 -0.50531 -0.00222 0.00000 -0.04440 -0.04439 -0.54970 D13 -0.35168 -0.00116 0.00000 0.00301 0.00308 -0.34860 D14 -3.03301 0.00061 0.00000 0.03810 0.03820 -2.99481 D15 -3.09564 0.00042 0.00000 0.00862 0.00859 -3.08705 D16 0.50621 0.00219 0.00000 0.04371 0.04371 0.54992 Item Value Threshold Converged? Maximum Force 0.005364 0.000450 NO RMS Force 0.001309 0.000300 NO Maximum Displacement 0.107345 0.001800 NO RMS Displacement 0.026593 0.001200 NO Predicted change in Energy=-2.329559D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408469 -2.720637 -2.067796 2 1 0 2.476691 -2.775712 -1.960931 3 6 0 0.646907 -3.402514 -1.142665 4 1 0 1.090847 -4.185104 -0.557199 5 1 0 -0.410497 -3.499210 -1.305331 6 6 0 0.902023 -1.666656 -2.798505 7 1 0 1.539894 -1.128848 -3.473855 8 1 0 -0.140596 -1.663442 -3.057240 9 6 0 1.054497 -0.859026 -0.174117 10 1 0 2.104010 -0.797151 0.051530 11 6 0 0.363440 -1.924819 0.361349 12 1 0 0.764746 -2.453610 1.204354 13 1 0 -0.707684 -1.950470 0.274507 14 6 0 0.617416 -0.187039 -1.295698 15 1 0 1.211157 0.605368 -1.709616 16 1 0 -0.438775 -0.109613 -1.480488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074966 0.000000 3 C 1.378695 2.100131 0.000000 4 H 2.127781 2.424338 1.073452 0.000000 5 H 2.120416 3.047805 1.074204 1.812232 0.000000 6 C 1.378876 2.100265 2.412487 3.376639 2.703800 7 H 2.127925 2.424600 3.376600 4.248438 3.758342 8 H 2.120439 3.047823 2.703725 3.758382 2.551877 9 C 2.678975 2.981447 2.752007 3.348263 3.224348 10 H 2.945355 2.846681 3.215147 3.588214 3.932549 11 C 2.761550 3.253127 2.127439 2.545927 2.419816 12 H 3.345541 3.612968 2.534325 2.491482 2.961924 13 H 3.249253 3.977242 2.439616 2.986643 2.232219 14 C 2.764239 3.255866 3.219250 4.093170 3.468021 15 H 3.351049 3.618900 4.086922 4.928607 4.431790 16 H 3.251875 3.979806 3.483681 4.449926 3.394238 6 7 8 9 10 6 C 0.000000 7 H 1.073412 0.000000 8 H 1.074248 1.812017 0.000000 9 C 2.750077 3.346145 3.223000 0.000000 10 H 3.213022 3.585609 3.931052 1.075279 0.000000 11 C 3.215804 4.089793 3.465418 1.378476 2.096952 12 H 4.081791 4.923564 4.427775 2.127636 2.422083 13 H 3.480677 4.447122 3.391831 2.120801 3.047210 14 C 2.128073 2.546043 2.420202 1.378605 2.096956 15 H 2.538372 2.495619 2.964933 2.127616 2.421958 16 H 2.441166 2.987890 2.233707 2.120870 3.047220 11 12 13 14 15 11 C 0.000000 12 H 1.072997 0.000000 13 H 1.074945 1.812682 0.000000 14 C 2.414578 3.377767 2.707605 0.000000 15 H 3.377775 4.248276 3.761782 1.073203 0.000000 16 H 2.707561 3.761803 2.557553 1.075027 1.812726 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.344853 -0.019198 -0.417620 2 1 0 1.453029 -0.020502 -1.487129 3 6 0 1.079006 1.190938 0.187109 4 1 0 1.282886 2.106098 -0.335590 5 1 0 1.118147 1.259769 1.258390 6 6 0 1.042341 -1.221271 0.186371 7 1 0 1.219209 -2.141863 -0.336546 8 1 0 1.079918 -1.291821 1.257641 9 6 0 -1.333825 0.019217 -0.428406 10 1 0 -1.393328 0.019820 -1.502037 11 6 0 -1.048192 1.222300 0.180856 12 1 0 -1.208307 2.141652 -0.348746 13 1 0 -1.113782 1.295100 1.251325 14 6 0 -1.085525 -1.191990 0.181411 15 1 0 -1.276129 -2.106082 -0.347616 16 1 0 -1.153585 -1.262144 1.251986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5161397 3.8873813 2.4363035 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 230.2372478374 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.601117625 A.U. after 13 cycles Convg = 0.2666D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000557342 -0.006832216 -0.007484711 2 1 0.001202583 -0.001597316 -0.001482396 3 6 -0.000100859 0.001212653 0.000455879 4 1 0.000006684 -0.000299574 -0.000328361 5 1 0.000048272 -0.000954679 -0.000678932 6 6 -0.000253009 0.000447070 0.001034205 7 1 0.000050213 -0.000306304 -0.000322176 8 1 0.000100607 -0.000632015 -0.000945049 9 6 -0.002438191 0.006459508 0.006417691 10 1 0.000378978 0.002292921 0.002466231 11 6 0.000532418 -0.000250246 -0.001108966 12 1 -0.000030879 0.000528730 0.000778134 13 1 0.000274993 0.000224165 0.000599132 14 6 0.000426853 -0.001278154 -0.000075824 15 1 -0.000015590 0.000508390 0.000430342 16 1 0.000374269 0.000477067 0.000244801 ------------------------------------------------------------------- Cartesian Forces: Max 0.007484711 RMS 0.002147106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003483279 RMS 0.000799423 Search for a saddle point. Step number 9 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.07126 0.00842 0.00988 0.01321 0.02124 Eigenvalues --- 0.02166 0.02254 0.02312 0.02316 0.02333 Eigenvalues --- 0.02498 0.02618 0.03333 0.04466 0.04510 Eigenvalues --- 0.05532 0.09464 0.10590 0.11019 0.11486 Eigenvalues --- 0.11724 0.11898 0.12015 0.12283 0.15010 Eigenvalues --- 0.15231 0.16043 0.19499 0.25288 0.34790 Eigenvalues --- 0.35994 0.36345 0.36669 0.37863 0.38616 Eigenvalues --- 0.39125 0.39637 0.40113 0.40348 0.44739 Eigenvalues --- 0.46060 0.484581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00106 -0.18032 0.17806 0.00365 0.00102 R6 R7 R8 R9 R10 1 0.10935 -0.11789 0.00144 -0.00796 -0.00032 R11 R12 R13 R14 R15 1 0.07131 0.36716 0.09096 0.15537 0.16926 R16 R17 R18 R19 R20 1 0.05270 0.00544 -0.00010 -0.04758 -0.35438 R21 R22 R23 R24 R25 1 -0.10986 -0.16273 -0.15148 -0.04444 0.00113 R26 R27 R28 R29 R30 1 -0.17719 0.17328 -0.00123 -0.00823 0.00247 R31 A1 A2 A3 A4 1 0.00946 0.02824 -0.02936 0.00352 0.05636 A5 A6 A7 A8 A9 1 0.06076 0.02282 -0.05632 -0.05947 -0.02126 A10 A11 A12 A13 A14 1 0.02969 -0.03155 -0.00104 0.05131 0.06709 A15 A16 A17 A18 D1 1 0.02699 -0.04575 -0.05992 -0.03063 0.17825 D2 D3 D4 D5 D6 1 -0.14119 0.17729 -0.14215 0.17552 -0.13594 D7 D8 D9 D10 D11 1 0.18839 -0.12306 -0.19231 0.14237 -0.20725 D12 D13 D14 D15 D16 1 0.12743 -0.18318 0.13027 -0.18148 0.13197 RFO step: Lambda0=3.340983588D-08 Lambda=-2.56572411D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.02738778 RMS(Int)= 0.00044600 Iteration 2 RMS(Cart)= 0.00052113 RMS(Int)= 0.00008231 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00008231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03139 -0.00012 0.00000 0.00156 0.00151 2.03290 R2 2.60536 -0.00042 0.00000 0.00343 0.00342 2.60877 R3 2.60570 -0.00049 0.00000 0.00309 0.00307 2.60877 R4 5.06253 0.00268 0.00000 0.09692 0.09703 5.15956 R5 5.56591 0.00348 0.00000 0.19060 0.19033 5.75625 R6 5.21857 0.00075 0.00000 0.03310 0.03305 5.25162 R7 5.22365 0.00050 0.00000 0.03007 0.03001 5.25367 R8 5.63412 0.00279 0.00000 0.14992 0.15004 5.78416 R9 2.02853 -0.00013 0.00000 0.00070 0.00068 2.02921 R10 2.02995 -0.00002 0.00000 0.00055 0.00054 2.03049 R11 5.20054 0.00086 0.00000 0.04523 0.04521 5.24575 R12 4.02028 0.00008 0.00000 -0.00009 0.00004 4.02031 R13 4.78918 0.00084 0.00000 0.02974 0.02976 4.81894 R14 4.61021 -0.00043 0.00000 -0.02951 -0.02964 4.58057 R15 4.81110 0.00030 0.00000 0.01689 0.01693 4.82804 R16 4.57279 0.00033 0.00000 -0.00653 -0.00651 4.56628 R17 2.02846 -0.00013 0.00000 0.00076 0.00073 2.02918 R18 2.03003 -0.00004 0.00000 0.00049 0.00048 2.03051 R19 5.19689 0.00107 0.00000 0.04760 0.04758 5.24447 R20 4.02147 0.00011 0.00000 -0.00048 -0.00036 4.02112 R21 4.79683 0.00062 0.00000 0.02547 0.02548 4.82231 R22 4.61314 -0.00051 0.00000 -0.03148 -0.03162 4.58152 R23 4.81132 0.00038 0.00000 0.01706 0.01711 4.82843 R24 4.57352 0.00035 0.00000 -0.00713 -0.00711 4.56641 R25 2.03198 -0.00044 0.00000 0.00119 0.00131 2.03329 R26 2.60494 -0.00066 0.00000 0.00376 0.00383 2.60877 R27 2.60519 -0.00073 0.00000 0.00347 0.00354 2.60873 R28 2.02767 -0.00013 0.00000 0.00122 0.00122 2.02889 R29 2.03135 -0.00011 0.00000 -0.00040 -0.00034 2.03102 R30 2.02806 -0.00015 0.00000 0.00093 0.00092 2.02898 R31 2.03151 -0.00013 0.00000 -0.00052 -0.00046 2.03105 A1 2.04527 0.00004 0.00000 0.00126 0.00124 2.04651 A2 2.04522 0.00005 0.00000 0.00127 0.00125 2.04647 A3 2.13029 -0.00039 0.00000 -0.00324 -0.00324 2.12705 A4 2.09221 -0.00015 0.00000 -0.00277 -0.00284 2.08936 A5 2.07904 -0.00013 0.00000 -0.00294 -0.00303 2.07602 A6 2.00872 -0.00011 0.00000 -0.00517 -0.00528 2.00344 A7 2.09223 -0.00015 0.00000 -0.00272 -0.00277 2.08946 A8 2.07876 -0.00011 0.00000 -0.00275 -0.00283 2.07593 A9 2.00834 -0.00009 0.00000 -0.00492 -0.00502 2.00332 A10 2.04012 0.00003 0.00000 0.00445 0.00451 2.04463 A11 2.03994 0.00005 0.00000 0.00455 0.00462 2.04456 A12 2.13407 -0.00032 0.00000 -0.00641 -0.00652 2.12755 A13 2.09292 -0.00023 0.00000 -0.00282 -0.00291 2.09001 A14 2.07900 -0.00009 0.00000 -0.00323 -0.00339 2.07561 A15 2.00908 -0.00009 0.00000 -0.00532 -0.00543 2.00365 A16 2.09241 -0.00021 0.00000 -0.00249 -0.00256 2.08985 A17 2.07881 -0.00009 0.00000 -0.00312 -0.00326 2.07555 A18 2.00873 -0.00009 0.00000 -0.00508 -0.00518 2.00356 D1 -0.32842 -0.00059 0.00000 0.00659 0.00659 -0.32183 D2 -2.97466 0.00032 0.00000 0.03239 0.03230 -2.94236 D3 -3.08713 0.00029 0.00000 0.00836 0.00846 -3.07867 D4 0.54981 0.00119 0.00000 0.03416 0.03418 0.58399 D5 0.32943 0.00053 0.00000 -0.00719 -0.00719 0.32224 D6 2.97413 -0.00028 0.00000 -0.03172 -0.03163 2.94250 D7 3.08815 -0.00035 0.00000 -0.00896 -0.00907 3.07908 D8 -0.55033 -0.00116 0.00000 -0.03349 -0.03351 -0.58384 D9 0.34644 0.00046 0.00000 -0.01543 -0.01552 0.33092 D10 2.99508 -0.00051 0.00000 -0.04250 -0.04262 2.95245 D11 3.08485 -0.00021 0.00000 -0.00703 -0.00702 3.07784 D12 -0.54970 -0.00118 0.00000 -0.03410 -0.03412 -0.58382 D13 -0.34860 -0.00042 0.00000 0.01676 0.01684 -0.33176 D14 -2.99481 0.00049 0.00000 0.04207 0.04220 -2.95262 D15 -3.08705 0.00026 0.00000 0.00838 0.00836 -3.07869 D16 0.54992 0.00116 0.00000 0.03369 0.03372 0.58364 Item Value Threshold Converged? Maximum Force 0.003483 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.109251 0.001800 NO RMS Displacement 0.027528 0.001200 NO Predicted change in Energy=-1.270438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403879 -2.737343 -2.086812 2 1 0 2.473628 -2.818368 -2.007206 3 6 0 0.647449 -3.403259 -1.143331 4 1 0 1.090535 -4.193794 -0.567312 5 1 0 -0.411619 -3.497751 -1.298180 6 6 0 0.902286 -1.667150 -2.800170 7 1 0 1.538922 -1.137984 -3.484070 8 1 0 -0.141310 -1.655908 -3.055777 9 6 0 1.050022 -0.840670 -0.154958 10 1 0 2.088210 -0.740555 0.109343 11 6 0 0.370237 -1.925430 0.361744 12 1 0 0.763688 -2.442984 1.216167 13 1 0 -0.699575 -1.962373 0.265505 14 6 0 0.624662 -0.188805 -1.295073 15 1 0 1.211253 0.614357 -1.699609 16 1 0 -0.429722 -0.120467 -1.491958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075763 0.000000 3 C 1.380503 2.103167 0.000000 4 H 2.127984 2.424467 1.073811 0.000000 5 H 2.120423 3.047775 1.074491 1.809727 0.000000 6 C 1.380503 2.103144 2.413324 3.377133 2.708029 7 H 2.128031 2.424560 3.377167 4.248118 3.761812 8 H 2.120377 3.047739 2.707918 3.761750 2.560195 9 C 2.730319 3.060844 2.775934 3.378626 3.240900 10 H 3.046075 2.990925 3.276428 3.657605 3.978995 11 C 2.779037 3.291431 2.127458 2.554888 2.416370 12 H 3.377301 3.668098 2.550073 2.520508 2.969145 13 H 3.249383 3.995893 2.423931 2.979483 2.210298 14 C 2.780121 3.292477 3.218114 4.097146 3.467421 15 H 3.379485 3.670395 4.094943 4.941152 4.438952 16 H 3.250227 3.996697 3.472543 4.445013 3.382887 6 7 8 9 10 6 C 0.000000 7 H 1.073797 0.000000 8 H 1.074501 1.809657 0.000000 9 C 2.775256 3.377930 3.240160 0.000000 10 H 3.275708 3.656814 3.978268 1.075971 0.000000 11 C 3.216751 4.095874 3.466089 1.380504 2.102157 12 H 4.092932 4.939255 4.437118 2.128234 2.424393 13 H 3.471524 4.444074 3.381789 2.120399 3.047781 14 C 2.127885 2.555097 2.416440 1.380479 2.102091 15 H 2.551856 2.522373 2.970307 2.128156 2.424283 16 H 2.424436 2.979833 2.210495 2.120354 3.047730 11 12 13 14 15 11 C 0.000000 12 H 1.073640 0.000000 13 H 1.074767 1.809940 0.000000 14 C 2.413636 3.377421 2.708237 0.000000 15 H 3.377425 4.248458 3.761977 1.073689 0.000000 16 H 2.708142 3.761948 2.560100 1.074783 1.809940 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367013 -0.005918 -0.415744 2 1 0 1.507375 -0.006484 -1.482311 3 6 0 1.068256 1.202080 0.181978 4 1 0 1.272116 2.118568 -0.339138 5 1 0 1.104753 1.275308 1.253349 6 6 0 1.057094 -1.211218 0.181744 7 1 0 1.252783 -2.129506 -0.339307 8 1 0 1.092801 -1.284859 1.253124 9 6 0 -1.363277 0.005930 -0.420251 10 1 0 -1.483514 0.006392 -1.489483 11 6 0 -1.059181 1.211356 0.179969 12 1 0 -1.248364 2.129659 -0.343130 13 1 0 -1.105523 1.284939 1.251212 14 6 0 -1.070771 -1.202252 0.180129 15 1 0 -1.269564 -2.118746 -0.342679 16 1 0 -1.117673 -1.275132 1.251413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5246622 3.8317504 2.4113333 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 229.6085065558 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602404538 A.U. after 12 cycles Convg = 0.8606D-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 -0.000145860 -0.002970665 -0.003246121 2 1 0.000545209 -0.000868893 -0.000820065 3 6 -0.000162795 0.000271079 -0.000173477 4 1 0.000056415 -0.000056874 -0.000138780 5 1 0.000122039 -0.000320284 -0.000266245 6 6 -0.000232402 -0.000197137 0.000123652 7 1 0.000062094 -0.000138724 -0.000052117 8 1 0.000129723 -0.000266733 -0.000307500 9 6 -0.000956990 0.002683325 0.002666696 10 1 0.000017867 0.001199740 0.001265087 11 6 0.000052966 0.000241697 -0.000209739 12 1 0.000051870 0.000241573 0.000243452 13 1 0.000202353 0.000107867 0.000232670 14 6 -0.000030244 -0.000239870 0.000363925 15 1 0.000060615 0.000138803 0.000191584 16 1 0.000227142 0.000175095 0.000126977 ------------------------------------------------------------------- Cartesian Forces: Max 0.003246121 RMS 0.000921021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001645611 RMS 0.000382256 Search for a saddle point. Step number 10 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.07100 0.00831 0.00941 0.01338 0.02122 Eigenvalues --- 0.02160 0.02251 0.02308 0.02313 0.02331 Eigenvalues --- 0.02498 0.02615 0.03332 0.04451 0.04506 Eigenvalues --- 0.05531 0.09165 0.10396 0.10872 0.11431 Eigenvalues --- 0.11664 0.11862 0.12005 0.12249 0.14978 Eigenvalues --- 0.15222 0.15962 0.19338 0.25268 0.34780 Eigenvalues --- 0.35972 0.36331 0.36567 0.37845 0.38593 Eigenvalues --- 0.39083 0.39615 0.40108 0.40324 0.44608 Eigenvalues --- 0.46039 0.484021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00113 -0.18118 0.17889 0.00324 0.00018 R6 R7 R8 R9 R10 1 0.11130 -0.12012 0.00102 -0.00770 0.00013 R11 R12 R13 R14 R15 1 0.07358 0.36739 0.09104 0.15492 0.16898 R16 R17 R18 R19 R20 1 0.05177 0.00517 -0.00055 -0.05020 -0.35458 R21 R22 R23 R24 R25 1 -0.11002 -0.16216 -0.15126 -0.04346 0.00119 R26 R27 R28 R29 R30 1 -0.17824 0.17436 -0.00121 -0.00772 0.00241 R31 A1 A2 A3 A4 1 0.00904 0.02826 -0.02940 0.00354 0.05847 A5 A6 A7 A8 A9 1 0.06292 0.02552 -0.05822 -0.06141 -0.02376 A10 A11 A12 A13 A14 1 0.02976 -0.03158 -0.00106 0.05383 0.06952 A15 A16 A17 A18 D1 1 0.03001 -0.04785 -0.06206 -0.03322 0.17723 D2 D3 D4 D5 D6 1 -0.13988 0.17641 -0.14069 0.17467 -0.13435 D7 D8 D9 D10 D11 1 0.18751 -0.12150 -0.19164 0.14114 -0.20657 D12 D13 D14 D15 D16 1 0.12621 -0.18269 0.12890 -0.18086 0.13073 RFO step: Lambda0=2.805241419D-08 Lambda=-7.04529952D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02404171 RMS(Int)= 0.00033467 Iteration 2 RMS(Cart)= 0.00037328 RMS(Int)= 0.00005639 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03290 -0.00010 0.00000 0.00136 0.00135 2.03425 R2 2.60877 -0.00033 0.00000 0.00227 0.00224 2.61101 R3 2.60877 -0.00037 0.00000 0.00217 0.00214 2.61091 R4 5.15956 0.00127 0.00000 0.08057 0.08068 5.24023 R5 5.75625 0.00165 0.00000 0.16267 0.16244 5.91869 R6 5.25162 0.00037 0.00000 0.03390 0.03391 5.28553 R7 5.25367 0.00028 0.00000 0.03234 0.03234 5.28601 R8 5.78416 0.00139 0.00000 0.13471 0.13471 5.91887 R9 2.02921 -0.00009 0.00000 0.00042 0.00041 2.02961 R10 2.03049 -0.00012 0.00000 -0.00006 -0.00004 2.03045 R11 5.24575 0.00037 0.00000 0.04045 0.04049 5.28624 R12 4.02031 0.00018 0.00000 0.01054 0.01061 4.03092 R13 4.81894 0.00039 0.00000 0.02873 0.02875 4.84769 R14 4.58057 -0.00018 0.00000 -0.01699 -0.01709 4.56347 R15 4.82804 0.00015 0.00000 0.02110 0.02114 4.84917 R16 4.56628 0.00015 0.00000 -0.00371 -0.00373 4.56254 R17 2.02918 -0.00010 0.00000 0.00045 0.00043 2.02961 R18 2.03051 -0.00013 0.00000 -0.00008 -0.00007 2.03044 R19 5.24447 0.00046 0.00000 0.04165 0.04168 5.28616 R20 4.02112 0.00020 0.00000 0.01024 0.01031 4.03143 R21 4.82231 0.00031 0.00000 0.02639 0.02642 4.84873 R22 4.58152 -0.00019 0.00000 -0.01788 -0.01799 4.56353 R23 4.82843 0.00018 0.00000 0.02107 0.02111 4.84954 R24 4.56641 0.00016 0.00000 -0.00372 -0.00375 4.56266 R25 2.03329 -0.00031 0.00000 0.00090 0.00102 2.03431 R26 2.60877 -0.00047 0.00000 0.00230 0.00232 2.61109 R27 2.60873 -0.00050 0.00000 0.00223 0.00225 2.61098 R28 2.02889 -0.00013 0.00000 0.00072 0.00071 2.02959 R29 2.03102 -0.00014 0.00000 -0.00064 -0.00059 2.03043 R30 2.02898 -0.00011 0.00000 0.00057 0.00055 2.02953 R31 2.03105 -0.00014 0.00000 -0.00069 -0.00064 2.03040 A1 2.04651 0.00009 0.00000 0.00257 0.00257 2.04907 A2 2.04647 0.00010 0.00000 0.00262 0.00262 2.04909 A3 2.12705 -0.00031 0.00000 -0.00290 -0.00292 2.12413 A4 2.08936 -0.00011 0.00000 -0.00166 -0.00167 2.08770 A5 2.07602 -0.00006 0.00000 -0.00175 -0.00179 2.07423 A6 2.00344 0.00003 0.00000 -0.00272 -0.00275 2.00069 A7 2.08946 -0.00010 0.00000 -0.00168 -0.00168 2.08777 A8 2.07593 -0.00005 0.00000 -0.00167 -0.00171 2.07422 A9 2.00332 0.00003 0.00000 -0.00259 -0.00262 2.00071 A10 2.04463 0.00007 0.00000 0.00494 0.00495 2.04958 A11 2.04456 0.00008 0.00000 0.00500 0.00501 2.04957 A12 2.12755 -0.00022 0.00000 -0.00438 -0.00449 2.12306 A13 2.09001 -0.00015 0.00000 -0.00194 -0.00195 2.08806 A14 2.07561 -0.00004 0.00000 -0.00170 -0.00178 2.07383 A15 2.00365 0.00002 0.00000 -0.00290 -0.00293 2.00072 A16 2.08985 -0.00013 0.00000 -0.00175 -0.00176 2.08809 A17 2.07555 -0.00002 0.00000 -0.00163 -0.00171 2.07384 A18 2.00356 0.00002 0.00000 -0.00281 -0.00284 2.00072 D1 -0.32183 -0.00017 0.00000 0.01439 0.01439 -0.30744 D2 -2.94236 0.00012 0.00000 0.02810 0.02809 -2.91427 D3 -3.07867 0.00014 0.00000 0.00706 0.00711 -3.07156 D4 0.58399 0.00043 0.00000 0.02077 0.02080 0.60479 D5 0.32224 0.00014 0.00000 -0.01470 -0.01471 0.30753 D6 2.94250 -0.00010 0.00000 -0.02796 -0.02795 2.91456 D7 3.07908 -0.00018 0.00000 -0.00738 -0.00744 3.07165 D8 -0.58384 -0.00042 0.00000 -0.02064 -0.02067 -0.60451 D9 0.33092 0.00007 0.00000 -0.02296 -0.02303 0.30789 D10 2.95245 -0.00025 0.00000 -0.03762 -0.03773 2.91472 D11 3.07784 -0.00012 0.00000 -0.00595 -0.00593 3.07190 D12 -0.58382 -0.00044 0.00000 -0.02061 -0.02063 -0.60445 D13 -0.33176 -0.00004 0.00000 0.02369 0.02375 -0.30801 D14 -2.95262 0.00024 0.00000 0.03757 0.03768 -2.91493 D15 -3.07869 0.00015 0.00000 0.00669 0.00667 -3.07202 D16 0.58364 0.00043 0.00000 0.02057 0.02060 0.60424 Item Value Threshold Converged? Maximum Force 0.001646 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.093438 0.001800 NO RMS Displacement 0.024150 0.001200 NO Predicted change in Energy=-3.761537D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401210 -2.751844 -2.102825 2 1 0 2.471114 -2.858182 -2.049855 3 6 0 0.649018 -3.405632 -1.145833 4 1 0 1.090826 -4.201731 -0.576129 5 1 0 -0.411707 -3.494814 -1.292086 6 6 0 0.903611 -1.669629 -2.802916 7 1 0 1.538830 -1.146167 -3.492852 8 1 0 -0.141208 -1.649908 -3.052780 9 6 0 1.045942 -0.825832 -0.139701 10 1 0 2.071466 -0.691385 0.158789 11 6 0 0.375110 -1.923819 0.363871 12 1 0 0.763174 -2.434048 1.225601 13 1 0 -0.693136 -1.971218 0.258714 14 6 0 0.629711 -0.188101 -1.292550 15 1 0 1.211346 0.622132 -1.690873 16 1 0 -0.422763 -0.128304 -1.500274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076480 0.000000 3 C 1.381689 2.106417 0.000000 4 H 2.128218 2.425322 1.074026 0.000000 5 H 2.120370 3.047978 1.074468 1.808295 0.000000 6 C 1.381637 2.106377 2.413389 3.377154 2.709975 7 H 2.128218 2.425364 3.377195 4.247876 3.763523 8 H 2.120314 3.047953 2.709884 3.763444 2.564545 9 C 2.773012 3.132132 2.797359 3.404288 3.252107 10 H 3.132034 3.119749 3.330545 3.718103 4.016268 11 C 2.796980 3.330516 2.133072 2.566073 2.414395 12 H 3.403896 3.718273 2.565288 2.545248 2.973940 13 H 3.251543 4.016052 2.414886 2.975680 2.192152 14 C 2.797237 3.330707 3.220932 4.103061 3.466829 15 H 3.404331 3.718666 4.103190 4.952458 4.443262 16 H 3.251601 4.016068 3.466298 4.442725 3.372960 6 7 8 9 10 6 C 0.000000 7 H 1.074024 0.000000 8 H 1.074462 1.808299 0.000000 9 C 2.797314 3.404288 3.251839 0.000000 10 H 3.330547 3.718200 4.016076 1.076509 0.000000 11 C 3.220631 4.102840 3.466283 1.381729 2.106793 12 H 4.102804 4.952179 4.442671 2.128465 2.426230 13 H 3.466141 4.442593 3.372515 2.120150 3.048112 14 C 2.133342 2.566265 2.414457 1.381670 2.106736 15 H 2.565835 2.545832 2.974283 2.128402 2.426187 16 H 2.414918 2.975611 2.191992 2.120094 3.048070 11 12 13 14 15 11 C 0.000000 12 H 1.074014 0.000000 13 H 1.074456 1.808293 0.000000 14 C 2.412731 3.376859 2.708478 0.000000 15 H 3.376852 4.248167 3.762101 1.073982 0.000000 16 H 2.708415 3.762087 2.561928 1.074442 1.808257 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386505 -0.000995 -0.413669 2 1 0 1.560181 -0.001145 -1.476046 3 6 0 1.067454 1.205971 0.178367 4 1 0 1.274447 2.123027 -0.340953 5 1 0 1.096844 1.281600 1.249767 6 6 0 1.065724 -1.207417 0.178416 7 1 0 1.271436 -2.124848 -0.340748 8 1 0 1.094755 -1.282945 1.249827 9 6 0 -1.386507 0.000971 -0.414313 10 1 0 -1.559567 0.001127 -1.476820 11 6 0 -1.065618 1.207089 0.178549 12 1 0 -1.270800 2.124989 -0.339975 13 1 0 -1.095308 1.281715 1.249999 14 6 0 -1.067617 -1.205641 0.178484 15 1 0 -1.274395 -2.123176 -0.339984 16 1 0 -1.097235 -1.280211 1.249927 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5334517 3.7766376 2.3871852 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 229.0095809178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602792205 A.U. after 12 cycles Convg = 0.6834D-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 0.000129117 -0.000343960 -0.000381559 2 1 -0.000051055 -0.000056189 -0.000066322 3 6 -0.000096973 -0.000188786 -0.000349989 4 1 0.000034152 0.000039169 -0.000049988 5 1 0.000113110 0.000040813 -0.000027141 6 6 -0.000100704 -0.000383913 -0.000272681 7 1 0.000023525 -0.000052876 0.000046846 8 1 0.000097061 -0.000040454 0.000056278 9 6 -0.000099092 0.000320924 0.000303493 10 1 -0.000113651 0.000052607 0.000039816 11 6 -0.000088715 0.000303167 0.000264803 12 1 0.000035757 0.000083218 -0.000008509 13 1 0.000104877 0.000017927 -0.000026651 14 6 -0.000119801 0.000270252 0.000388145 15 1 0.000044007 -0.000016420 0.000058422 16 1 0.000088385 -0.000045477 0.000025036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388145 RMS 0.000170592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000235277 RMS 0.000094814 Search for a saddle point. Step number 11 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.07084 0.00819 0.00899 0.01364 0.02121 Eigenvalues --- 0.02158 0.02249 0.02305 0.02311 0.02330 Eigenvalues --- 0.02496 0.02614 0.03328 0.04440 0.04503 Eigenvalues --- 0.05531 0.08935 0.10274 0.10783 0.11397 Eigenvalues --- 0.11622 0.11836 0.12008 0.12226 0.14968 Eigenvalues --- 0.15228 0.15892 0.19222 0.25257 0.34756 Eigenvalues --- 0.35963 0.36320 0.36477 0.37841 0.38581 Eigenvalues --- 0.39034 0.39600 0.40104 0.40305 0.44507 Eigenvalues --- 0.46025 0.483561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00117 -0.18187 0.17955 0.00273 -0.00083 R6 R7 R8 R9 R10 1 0.11272 -0.12190 0.00035 -0.00754 0.00052 R11 R12 R13 R14 R15 1 0.07526 0.36743 0.09109 0.15447 0.16870 R16 R17 R18 R19 R20 1 0.05091 0.00500 -0.00092 -0.05238 -0.35471 R21 R22 R23 R24 R25 1 -0.11032 -0.16159 -0.15118 -0.04255 0.00123 R26 R27 R28 R29 R30 1 -0.17912 0.17523 -0.00125 -0.00731 0.00242 R31 A1 A2 A3 A4 1 0.00870 0.02828 -0.02949 0.00354 0.05954 A5 A6 A7 A8 A9 1 0.06399 0.02696 -0.05919 -0.06236 -0.02512 A10 A11 A12 A13 A14 1 0.02987 -0.03163 -0.00105 0.05521 0.07078 A15 A16 A17 A18 D1 1 0.03169 -0.04899 -0.06319 -0.03465 0.17662 D2 D3 D4 D5 D6 1 -0.13889 0.17581 -0.13970 0.17427 -0.13302 D7 D8 D9 D10 D11 1 0.18696 -0.12034 -0.19132 0.14030 -0.20617 D12 D13 D14 D15 D16 1 0.12546 -0.18268 0.12772 -0.18050 0.12991 RFO step: Lambda0=1.369031738D-08 Lambda=-1.49039635D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00303036 RMS(Int)= 0.00000389 Iteration 2 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03425 -0.00013 0.00000 0.00004 0.00004 2.03430 R2 2.61101 -0.00020 0.00000 -0.00013 -0.00013 2.61089 R3 2.61091 -0.00022 0.00000 -0.00005 -0.00005 2.61086 R4 5.24023 0.00023 0.00000 0.01038 0.01039 5.25062 R5 5.91869 0.00013 0.00000 0.01857 0.01857 5.93725 R6 5.28553 0.00009 0.00000 0.00767 0.00768 5.29320 R7 5.28601 0.00008 0.00000 0.00748 0.00748 5.29349 R8 5.91887 0.00016 0.00000 0.01649 0.01649 5.93536 R9 2.02961 -0.00006 0.00000 -0.00005 -0.00005 2.02957 R10 2.03045 -0.00014 0.00000 -0.00028 -0.00028 2.03017 R11 5.28624 0.00003 0.00000 0.00774 0.00775 5.29399 R12 4.03092 0.00016 0.00000 0.00773 0.00773 4.03865 R13 4.84769 0.00010 0.00000 0.00803 0.00803 4.85572 R14 4.56347 0.00001 0.00000 0.00234 0.00234 4.56581 R15 4.84917 0.00003 0.00000 0.00706 0.00707 4.85624 R16 4.56254 0.00006 0.00000 0.00333 0.00333 4.56587 R17 2.02961 -0.00007 0.00000 -0.00005 -0.00005 2.02956 R18 2.03044 -0.00014 0.00000 -0.00027 -0.00027 2.03017 R19 5.28616 0.00005 0.00000 0.00784 0.00784 5.29400 R20 4.03143 0.00018 0.00000 0.00755 0.00755 4.03898 R21 4.84873 0.00009 0.00000 0.00765 0.00765 4.85638 R22 4.56353 0.00001 0.00000 0.00235 0.00235 4.56588 R23 4.84954 0.00004 0.00000 0.00697 0.00697 4.85651 R24 4.56266 0.00006 0.00000 0.00344 0.00344 4.56611 R25 2.03431 -0.00015 0.00000 -0.00009 -0.00009 2.03422 R26 2.61109 -0.00021 0.00000 -0.00021 -0.00021 2.61088 R27 2.61098 -0.00024 0.00000 -0.00012 -0.00012 2.61085 R28 2.02959 -0.00009 0.00000 -0.00004 -0.00004 2.02955 R29 2.03043 -0.00011 0.00000 -0.00027 -0.00027 2.03016 R30 2.02953 -0.00006 0.00000 -0.00001 -0.00001 2.02952 R31 2.03040 -0.00010 0.00000 -0.00025 -0.00025 2.03015 A1 2.04907 0.00006 0.00000 0.00066 0.00066 2.04973 A2 2.04909 0.00006 0.00000 0.00068 0.00068 2.04976 A3 2.12413 -0.00014 0.00000 -0.00037 -0.00037 2.12376 A4 2.08770 -0.00004 0.00000 0.00008 0.00008 2.08778 A5 2.07423 -0.00002 0.00000 0.00009 0.00009 2.07432 A6 2.00069 0.00007 0.00000 0.00050 0.00050 2.00119 A7 2.08777 -0.00004 0.00000 0.00004 0.00004 2.08782 A8 2.07422 -0.00001 0.00000 0.00009 0.00009 2.07431 A9 2.00071 0.00007 0.00000 0.00047 0.00047 2.00118 A10 2.04958 0.00001 0.00000 0.00062 0.00062 2.05020 A11 2.04957 0.00002 0.00000 0.00063 0.00063 2.05021 A12 2.12306 -0.00004 0.00000 0.00004 0.00004 2.12310 A13 2.08806 -0.00004 0.00000 -0.00008 -0.00008 2.08798 A14 2.07383 0.00000 0.00000 0.00030 0.00030 2.07413 A15 2.00072 0.00006 0.00000 0.00040 0.00040 2.00112 A16 2.08809 -0.00004 0.00000 -0.00010 -0.00010 2.08799 A17 2.07384 0.00001 0.00000 0.00031 0.00031 2.07415 A18 2.00072 0.00006 0.00000 0.00038 0.00038 2.00110 D1 -0.30744 -0.00001 0.00000 0.00332 0.00332 -0.30412 D2 -2.91427 -0.00005 0.00000 0.00178 0.00178 -2.91249 D3 -3.07156 0.00002 0.00000 0.00026 0.00026 -3.07130 D4 0.60479 -0.00002 0.00000 -0.00127 -0.00127 0.60352 D5 0.30753 -0.00001 0.00000 -0.00332 -0.00332 0.30421 D6 2.91456 0.00006 0.00000 -0.00194 -0.00194 2.91262 D7 3.07165 -0.00004 0.00000 -0.00027 -0.00027 3.07138 D8 -0.60451 0.00002 0.00000 0.00111 0.00111 -0.60340 D9 0.30789 -0.00001 0.00000 -0.00435 -0.00435 0.30354 D10 2.91472 0.00003 0.00000 -0.00295 -0.00295 2.91177 D11 3.07190 -0.00005 0.00000 -0.00033 -0.00033 3.07157 D12 -0.60445 0.00000 0.00000 0.00106 0.00106 -0.60339 D13 -0.30801 0.00003 0.00000 0.00442 0.00442 -0.30359 D14 -2.91493 -0.00005 0.00000 0.00309 0.00309 -2.91184 D15 -3.07202 0.00007 0.00000 0.00041 0.00041 -3.07161 D16 0.60424 -0.00001 0.00000 -0.00092 -0.00092 0.60332 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.010408 0.001800 NO RMS Displacement 0.003031 0.001200 NO Predicted change in Energy=-7.455882D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401448 -2.753773 -2.104835 2 1 0 2.471237 -2.862906 -2.054817 3 6 0 0.649352 -3.406965 -1.147458 4 1 0 1.090854 -4.203274 -0.577855 5 1 0 -0.411561 -3.494292 -1.292385 6 6 0 0.903863 -1.671186 -2.804307 7 1 0 1.538814 -1.147782 -3.494495 8 1 0 -0.141210 -1.650278 -3.052404 9 6 0 1.045491 -0.823986 -0.137774 10 1 0 2.069430 -0.685893 0.164296 11 6 0 0.375255 -1.922422 0.365311 12 1 0 0.763187 -2.432253 1.227306 13 1 0 -0.692599 -1.971586 0.258425 14 6 0 0.629838 -0.186847 -1.291081 15 1 0 1.211393 0.623593 -1.689087 16 1 0 -0.422247 -0.128636 -1.500542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076504 0.000000 3 C 1.381622 2.106791 0.000000 4 H 2.128189 2.425584 1.074002 0.000000 5 H 2.120247 3.048028 1.074321 1.808441 0.000000 6 C 1.381610 2.106797 2.413059 3.376910 2.709237 7 H 2.128199 2.425641 3.376927 4.247762 3.762892 8 H 2.120231 3.048036 2.709198 3.762865 2.563424 9 C 2.778508 3.140859 2.801458 3.408125 3.253715 10 H 3.141860 3.134533 3.337897 3.725637 4.020491 11 C 2.801042 3.336865 2.137163 2.569812 2.416156 12 H 3.407920 3.724947 2.569538 2.549998 2.976038 13 H 3.252975 4.019378 2.416123 2.976659 2.191490 14 C 2.801194 3.336965 3.223378 4.105230 3.467522 15 H 3.408162 3.725136 4.105442 4.954595 4.443909 16 H 3.253057 4.019416 3.467050 4.443366 3.372104 6 7 8 9 10 6 C 0.000000 7 H 1.073999 0.000000 8 H 1.074321 1.808432 0.000000 9 C 2.801464 3.408193 3.253626 0.000000 10 H 3.337956 3.725808 4.020463 1.076461 0.000000 11 C 3.223200 4.105123 3.467213 1.381619 2.107045 12 H 4.105230 4.954480 4.443572 2.128300 2.426115 13 H 3.466880 4.443227 3.371773 2.120121 3.048060 14 C 2.137336 2.569955 2.416279 1.381604 2.107034 15 H 2.569884 2.550387 2.976350 2.128281 2.426110 16 H 2.416161 2.976620 2.191496 2.120118 3.048061 11 12 13 14 15 11 C 0.000000 12 H 1.073991 0.000000 13 H 1.074315 1.808385 0.000000 14 C 2.412605 3.376670 2.708339 0.000000 15 H 3.376665 4.247874 3.762039 1.073978 0.000000 16 H 2.708336 3.762055 2.561936 1.074311 1.808363 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389171 0.000514 -0.413744 2 1 0 -1.566662 0.000592 -1.475515 3 6 0 -1.069126 -1.206155 0.178204 4 1 0 -1.275870 -2.123406 -0.340821 5 1 0 -1.096441 -1.281376 1.249540 6 6 0 -1.068242 1.206904 0.178263 7 1 0 -1.274368 2.124356 -0.340646 8 1 0 -1.095396 1.282048 1.249609 9 6 0 1.389337 -0.000519 -0.413882 10 1 0 1.567871 -0.000634 -1.475435 11 6 0 1.068037 -1.206669 0.178435 12 1 0 1.274128 -2.124413 -0.339956 13 1 0 1.095049 -1.281310 1.249813 14 6 0 1.069094 1.205936 0.178351 15 1 0 1.276019 2.123460 -0.340069 16 1 0 1.096100 1.280626 1.249722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347406 3.7641405 2.3822300 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 228.8830207699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602801173 A.U. after 13 cycles Convg = 0.4693D-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 0.000047846 -0.000066262 -0.000094927 2 1 -0.000090461 0.000038344 0.000023214 3 6 0.000016998 -0.000092241 -0.000152859 4 1 -0.000001450 0.000019585 -0.000033258 5 1 0.000037517 0.000034448 -0.000004731 6 6 0.000021699 -0.000189441 -0.000118502 7 1 -0.000005191 -0.000029709 0.000021145 8 1 0.000029972 -0.000007282 0.000044599 9 6 -0.000085404 0.000102723 0.000071386 10 1 -0.000049381 -0.000067566 -0.000078992 11 6 -0.000000796 0.000114002 0.000163244 12 1 0.000004291 0.000043965 -0.000003233 13 1 0.000039470 0.000000207 -0.000038034 14 6 -0.000004681 0.000154092 0.000169061 15 1 0.000008675 -0.000007884 0.000029685 16 1 0.000030896 -0.000046983 0.000002203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189441 RMS 0.000072770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000125882 RMS 0.000042688 Search for a saddle point. Step number 12 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 Eigenvalues --- -0.07084 0.00760 0.00869 0.01359 0.02121 Eigenvalues --- 0.02158 0.02249 0.02302 0.02308 0.02330 Eigenvalues --- 0.02489 0.02614 0.03328 0.04379 0.04503 Eigenvalues --- 0.05530 0.08920 0.10268 0.10786 0.11398 Eigenvalues --- 0.11621 0.11836 0.12010 0.12219 0.14972 Eigenvalues --- 0.15233 0.15884 0.19217 0.25257 0.34749 Eigenvalues --- 0.35967 0.36319 0.36466 0.37846 0.38577 Eigenvalues --- 0.39026 0.39600 0.40104 0.40303 0.44498 Eigenvalues --- 0.46026 0.482151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00118 -0.18196 0.17964 0.00090 -0.00423 R6 R7 R8 R9 R10 1 0.11156 -0.12335 -0.00266 -0.00754 0.00057 R11 R12 R13 R14 R15 1 0.07409 0.36611 0.08972 0.15403 0.16744 R16 R17 R18 R19 R20 1 0.05028 0.00500 -0.00094 -0.05393 -0.35595 R21 R22 R23 R24 R25 1 -0.11168 -0.16186 -0.15241 -0.04297 0.00122 R26 R27 R28 R29 R30 1 -0.17924 0.17533 -0.00128 -0.00726 0.00243 R31 A1 A2 A3 A4 1 0.00869 0.02819 -0.02960 0.00354 0.05937 A5 A6 A7 A8 A9 1 0.06382 0.02675 -0.05909 -0.06223 -0.02504 A10 A11 A12 A13 A14 1 0.02980 -0.03173 -0.00108 0.05508 0.07060 A15 A16 A17 A18 D1 1 0.03149 -0.04887 -0.06310 -0.03457 0.17609 D2 D3 D4 D5 D6 1 -0.13921 0.17580 -0.13950 0.17492 -0.13256 D7 D8 D9 D10 D11 1 0.18700 -0.12048 -0.19065 0.14083 -0.20617 D12 D13 D14 D15 D16 1 0.12531 -0.18356 0.12708 -0.18058 0.13005 RFO step: Lambda0=5.915440998D-09 Lambda=-1.91234624D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077679 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03430 -0.00010 0.00000 -0.00015 -0.00015 2.03414 R2 2.61089 -0.00010 0.00000 -0.00021 -0.00021 2.61068 R3 2.61086 -0.00013 0.00000 -0.00018 -0.00018 2.61069 R4 5.25062 0.00007 0.00000 0.00221 0.00221 5.25283 R5 5.93725 -0.00002 0.00000 0.00170 0.00170 5.93895 R6 5.29320 0.00004 0.00000 0.00301 0.00301 5.29621 R7 5.29349 0.00002 0.00000 0.00281 0.00281 5.29629 R8 5.93536 0.00002 0.00000 0.00275 0.00275 5.93812 R9 2.02957 -0.00004 0.00000 -0.00009 -0.00009 2.02948 R10 2.03017 -0.00005 0.00000 -0.00010 -0.00010 2.03007 R11 5.29399 0.00000 0.00000 0.00244 0.00244 5.29643 R12 4.03865 0.00007 0.00000 0.00402 0.00402 4.04267 R13 4.85572 0.00005 0.00000 0.00384 0.00384 4.85957 R14 4.56581 0.00000 0.00000 0.00199 0.00199 4.56781 R15 4.85624 0.00001 0.00000 0.00347 0.00347 4.85971 R16 4.56587 0.00002 0.00000 0.00202 0.00202 4.56789 R17 2.02956 -0.00004 0.00000 -0.00009 -0.00009 2.02948 R18 2.03017 -0.00005 0.00000 -0.00010 -0.00010 2.03008 R19 5.29400 0.00000 0.00000 0.00245 0.00245 5.29645 R20 4.03898 0.00009 0.00000 0.00379 0.00379 4.04277 R21 4.85638 0.00004 0.00000 0.00345 0.00345 4.85982 R22 4.56588 0.00001 0.00000 0.00192 0.00192 4.56780 R23 4.85651 0.00002 0.00000 0.00332 0.00332 4.85983 R24 4.56611 0.00002 0.00000 0.00189 0.00189 4.56800 R25 2.03422 -0.00007 0.00000 -0.00012 -0.00012 2.03410 R26 2.61088 -0.00008 0.00000 -0.00024 -0.00024 2.61064 R27 2.61085 -0.00010 0.00000 -0.00021 -0.00021 2.61064 R28 2.02955 -0.00005 0.00000 -0.00008 -0.00008 2.02947 R29 2.03016 -0.00004 0.00000 -0.00009 -0.00009 2.03007 R30 2.02952 -0.00004 0.00000 -0.00006 -0.00006 2.02947 R31 2.03015 -0.00004 0.00000 -0.00008 -0.00008 2.03007 A1 2.04973 0.00001 0.00000 0.00015 0.00015 2.04988 A2 2.04976 0.00001 0.00000 0.00013 0.00013 2.04989 A3 2.12376 -0.00003 0.00000 0.00005 0.00005 2.12381 A4 2.08778 0.00000 0.00000 0.00018 0.00018 2.08796 A5 2.07432 -0.00002 0.00000 0.00004 0.00004 2.07436 A6 2.00119 0.00003 0.00000 0.00034 0.00034 2.00153 A7 2.08782 0.00000 0.00000 0.00017 0.00017 2.08799 A8 2.07431 -0.00001 0.00000 0.00004 0.00004 2.07435 A9 2.00118 0.00003 0.00000 0.00033 0.00033 2.00150 A10 2.05020 -0.00002 0.00000 -0.00014 -0.00014 2.05006 A11 2.05021 -0.00002 0.00000 -0.00015 -0.00015 2.05006 A12 2.12310 0.00002 0.00000 0.00050 0.00050 2.12360 A13 2.08798 -0.00001 0.00000 0.00006 0.00006 2.08804 A14 2.07413 -0.00001 0.00000 0.00020 0.00020 2.07433 A15 2.00112 0.00003 0.00000 0.00036 0.00036 2.00148 A16 2.08799 0.00000 0.00000 0.00004 0.00004 2.08803 A17 2.07415 -0.00001 0.00000 0.00019 0.00019 2.07434 A18 2.00110 0.00003 0.00000 0.00037 0.00037 2.00147 D1 -0.30412 -0.00002 0.00000 0.00060 0.00060 -0.30352 D2 -2.91249 -0.00004 0.00000 -0.00067 -0.00067 -2.91316 D3 -3.07130 0.00000 0.00000 -0.00040 -0.00040 -3.07169 D4 0.60352 -0.00002 0.00000 -0.00166 -0.00166 0.60186 D5 0.30421 0.00001 0.00000 -0.00059 -0.00059 0.30363 D6 2.91262 0.00004 0.00000 0.00061 0.00061 2.91323 D7 3.07138 -0.00001 0.00000 0.00041 0.00041 3.07179 D8 -0.60340 0.00002 0.00000 0.00161 0.00161 -0.60179 D9 0.30354 0.00001 0.00000 -0.00029 -0.00030 0.30325 D10 2.91177 0.00005 0.00000 0.00109 0.00109 2.91286 D11 3.07157 -0.00003 0.00000 0.00030 0.00030 3.07187 D12 -0.60339 0.00001 0.00000 0.00169 0.00169 -0.60171 D13 -0.30359 0.00000 0.00000 0.00033 0.00033 -0.30326 D14 -2.91184 -0.00006 0.00000 -0.00100 -0.00100 -2.91284 D15 -3.07161 0.00004 0.00000 -0.00026 -0.00026 -3.07188 D16 0.60332 -0.00001 0.00000 -0.00160 -0.00160 0.60172 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001632 0.001800 YES RMS Displacement 0.000777 0.001200 YES Predicted change in Energy=-9.532125D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0765 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3816 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3816 -DE/DX = -0.0001 ! ! R4 R(1,9) 2.7785 -DE/DX = 0.0001 ! ! R5 R(1,10) 3.1419 -DE/DX = 0.0 ! ! R6 R(1,11) 2.801 -DE/DX = 0.0 ! ! R7 R(1,14) 2.8012 -DE/DX = 0.0 ! ! R8 R(2,9) 3.1409 -DE/DX = 0.0 ! ! R9 R(3,4) 1.074 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R11 R(3,9) 2.8015 -DE/DX = 0.0 ! ! R12 R(3,11) 2.1372 -DE/DX = 0.0001 ! ! R13 R(3,12) 2.5695 -DE/DX = 0.0001 ! ! R14 R(3,13) 2.4161 -DE/DX = 0.0 ! ! R15 R(4,11) 2.5698 -DE/DX = 0.0 ! ! R16 R(5,11) 2.4162 -DE/DX = 0.0 ! ! R17 R(6,7) 1.074 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R19 R(6,9) 2.8015 -DE/DX = 0.0 ! ! R20 R(6,14) 2.1373 -DE/DX = 0.0001 ! ! R21 R(6,15) 2.5699 -DE/DX = 0.0 ! ! R22 R(6,16) 2.4162 -DE/DX = 0.0 ! ! R23 R(7,14) 2.57 -DE/DX = 0.0 ! ! R24 R(8,14) 2.4163 -DE/DX = 0.0 ! ! R25 R(9,10) 1.0765 -DE/DX = -0.0001 ! ! R26 R(9,11) 1.3816 -DE/DX = -0.0001 ! ! R27 R(9,14) 1.3816 -DE/DX = -0.0001 ! ! R28 R(11,12) 1.074 -DE/DX = -0.0001 ! ! R29 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R30 R(14,15) 1.074 -DE/DX = 0.0 ! ! R31 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.4411 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.4427 -DE/DX = 0.0 ! ! A3 A(3,1,6) 121.6827 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.621 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8498 -DE/DX = 0.0 ! ! A6 A(4,3,5) 114.6597 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.6231 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.8493 -DE/DX = 0.0 ! ! A9 A(7,6,8) 114.659 -DE/DX = 0.0 ! ! A10 A(10,9,11) 117.4679 -DE/DX = 0.0 ! ! A11 A(10,9,14) 117.4682 -DE/DX = 0.0 ! ! A12 A(11,9,14) 121.6448 -DE/DX = 0.0 ! ! A13 A(9,11,12) 119.6326 -DE/DX = 0.0 ! ! A14 A(9,11,13) 118.8388 -DE/DX = 0.0 ! ! A15 A(12,11,13) 114.6556 -DE/DX = 0.0 ! ! A16 A(9,14,15) 119.6331 -DE/DX = 0.0 ! ! A17 A(9,14,16) 118.8401 -DE/DX = 0.0 ! ! A18 A(15,14,16) 114.6548 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -17.4249 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -166.8735 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -175.9723 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 34.5791 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 17.4302 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 166.8807 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 175.9772 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -34.5723 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) 17.3918 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) 166.832 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) 175.9879 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) -34.5719 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) -17.3944 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) -166.8362 -DE/DX = -0.0001 ! ! D15 D(11,9,14,15) -175.9904 -DE/DX = 0.0 ! ! D16 D(11,9,14,16) 34.5678 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401448 -2.753773 -2.104835 2 1 0 2.471237 -2.862906 -2.054817 3 6 0 0.649352 -3.406965 -1.147458 4 1 0 1.090854 -4.203274 -0.577855 5 1 0 -0.411561 -3.494292 -1.292385 6 6 0 0.903863 -1.671186 -2.804307 7 1 0 1.538814 -1.147782 -3.494495 8 1 0 -0.141210 -1.650278 -3.052404 9 6 0 1.045491 -0.823986 -0.137774 10 1 0 2.069430 -0.685893 0.164296 11 6 0 0.375255 -1.922422 0.365311 12 1 0 0.763187 -2.432253 1.227306 13 1 0 -0.692599 -1.971586 0.258425 14 6 0 0.629838 -0.186847 -1.291081 15 1 0 1.211393 0.623593 -1.689087 16 1 0 -0.422247 -0.128636 -1.500542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076504 0.000000 3 C 1.381622 2.106791 0.000000 4 H 2.128189 2.425584 1.074002 0.000000 5 H 2.120247 3.048028 1.074321 1.808441 0.000000 6 C 1.381610 2.106797 2.413059 3.376910 2.709237 7 H 2.128199 2.425641 3.376927 4.247762 3.762892 8 H 2.120231 3.048036 2.709198 3.762865 2.563424 9 C 2.778508 3.140859 2.801458 3.408125 3.253715 10 H 3.141860 3.134533 3.337897 3.725637 4.020491 11 C 2.801042 3.336865 2.137163 2.569812 2.416156 12 H 3.407920 3.724947 2.569538 2.549998 2.976038 13 H 3.252975 4.019378 2.416123 2.976659 2.191490 14 C 2.801194 3.336965 3.223378 4.105230 3.467522 15 H 3.408162 3.725136 4.105442 4.954595 4.443909 16 H 3.253057 4.019416 3.467050 4.443366 3.372104 6 7 8 9 10 6 C 0.000000 7 H 1.073999 0.000000 8 H 1.074321 1.808432 0.000000 9 C 2.801464 3.408193 3.253626 0.000000 10 H 3.337956 3.725808 4.020463 1.076461 0.000000 11 C 3.223200 4.105123 3.467213 1.381619 2.107045 12 H 4.105230 4.954480 4.443572 2.128300 2.426115 13 H 3.466880 4.443227 3.371773 2.120121 3.048060 14 C 2.137336 2.569955 2.416279 1.381604 2.107034 15 H 2.569884 2.550387 2.976350 2.128281 2.426110 16 H 2.416161 2.976620 2.191496 2.120118 3.048061 11 12 13 14 15 11 C 0.000000 12 H 1.073991 0.000000 13 H 1.074315 1.808385 0.000000 14 C 2.412605 3.376670 2.708339 0.000000 15 H 3.376665 4.247874 3.762039 1.073978 0.000000 16 H 2.708336 3.762055 2.561936 1.074311 1.808363 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389171 0.000514 -0.413744 2 1 0 -1.566662 0.000592 -1.475515 3 6 0 -1.069126 -1.206155 0.178204 4 1 0 -1.275870 -2.123406 -0.340821 5 1 0 -1.096441 -1.281376 1.249540 6 6 0 -1.068242 1.206904 0.178263 7 1 0 -1.274368 2.124356 -0.340646 8 1 0 -1.095396 1.282048 1.249609 9 6 0 1.389337 -0.000519 -0.413882 10 1 0 1.567871 -0.000634 -1.475435 11 6 0 1.068037 -1.206669 0.178435 12 1 0 1.274128 -2.124413 -0.339956 13 1 0 1.095049 -1.281310 1.249813 14 6 0 1.069094 1.205936 0.178351 15 1 0 1.276019 2.123460 -0.340069 16 1 0 1.096100 1.280626 1.249722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347406 3.7641405 2.3822300 ********************************************************************** 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 -- -11.16954 -11.16898 -11.16865 -11.16837 -11.15178 Alpha occ. eigenvalues -- -11.15087 -1.09249 -1.03895 -0.94487 -0.87841 Alpha occ. eigenvalues -- -0.77594 -0.72495 -0.66476 -0.62724 -0.61206 Alpha occ. eigenvalues -- -0.56330 -0.54067 -0.52312 -0.50427 -0.48521 Alpha occ. eigenvalues -- -0.47654 -0.31404 -0.29176 Alpha virt. eigenvalues -- 0.14523 0.17139 0.26431 0.28743 0.30570 Alpha virt. eigenvalues -- 0.31838 0.34085 0.35688 0.37634 0.38708 Alpha virt. eigenvalues -- 0.38930 0.42535 0.43035 0.48089 0.53525 Alpha virt. eigenvalues -- 0.59324 0.63303 0.84111 0.87193 0.96827 Alpha virt. eigenvalues -- 0.96904 0.98623 1.00504 1.01017 1.07034 Alpha virt. eigenvalues -- 1.08326 1.09488 1.13009 1.16191 1.18686 Alpha virt. eigenvalues -- 1.25676 1.25772 1.31736 1.32580 1.32638 Alpha virt. eigenvalues -- 1.36821 1.37293 1.37321 1.40834 1.41340 Alpha virt. eigenvalues -- 1.43860 1.46623 1.47385 1.61257 1.78578 Alpha virt. eigenvalues -- 1.84880 1.86792 1.97432 2.11141 2.63523 Alpha virt. eigenvalues -- 2.69694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282290 0.407783 0.439178 -0.044199 -0.054251 0.439263 2 H 0.407783 0.469902 -0.043514 -0.002375 0.002375 -0.043509 3 C 0.439178 -0.043514 5.343216 0.392432 0.395159 -0.105791 4 H -0.044199 -0.002375 0.392432 0.468381 -0.023499 0.003249 5 H -0.054251 0.002375 0.395159 -0.023499 0.477461 0.000914 6 C 0.439263 -0.043509 -0.105791 0.003249 0.000914 5.343160 7 H -0.044197 -0.002374 0.003249 -0.000059 -0.000029 0.392432 8 H -0.054258 0.002375 0.000914 -0.000029 0.001740 0.395162 9 C -0.086438 -0.000296 -0.033219 0.000422 -0.000074 -0.033215 10 H -0.000302 0.000040 0.000476 -0.000007 -0.000006 0.000475 11 C -0.033243 0.000478 0.081028 -0.009572 -0.016405 -0.020065 12 H 0.000423 -0.000007 -0.009581 -0.000088 0.000230 0.000121 13 H -0.000080 -0.000006 -0.016415 0.000231 -0.001601 0.000334 14 C -0.033222 0.000477 -0.020056 0.000121 0.000334 0.080959 15 H 0.000422 -0.000007 0.000121 -0.000001 -0.000004 -0.009567 16 H -0.000080 -0.000006 0.000334 -0.000004 -0.000071 -0.016410 7 8 9 10 11 12 1 C -0.044197 -0.054258 -0.086438 -0.000302 -0.033243 0.000423 2 H -0.002374 0.002375 -0.000296 0.000040 0.000478 -0.000007 3 C 0.003249 0.000914 -0.033219 0.000476 0.081028 -0.009581 4 H -0.000059 -0.000029 0.000422 -0.000007 -0.009572 -0.000088 5 H -0.000029 0.001740 -0.000074 -0.000006 -0.016405 0.000230 6 C 0.392432 0.395162 -0.033215 0.000475 -0.020065 0.000121 7 H 0.468378 -0.023502 0.000421 -0.000007 0.000121 -0.000001 8 H -0.023502 0.477475 -0.000075 -0.000006 0.000334 -0.000004 9 C 0.000421 -0.000075 5.282449 0.407779 0.439196 -0.044177 10 H -0.000007 -0.000006 0.407779 0.469735 -0.043450 -0.002369 11 C 0.000121 0.000334 0.439196 -0.043450 5.343184 0.392418 12 H -0.000001 -0.000004 -0.044177 -0.002369 0.392418 0.468382 13 H -0.000004 -0.000071 -0.054274 0.002372 0.395187 -0.023501 14 C -0.009564 -0.016398 0.439258 -0.043450 -0.105949 0.003252 15 H -0.000087 0.000230 -0.044179 -0.002370 0.003252 -0.000059 16 H 0.000231 -0.001600 -0.054276 0.002372 0.000913 -0.000029 13 14 15 16 1 C -0.000080 -0.033222 0.000422 -0.000080 2 H -0.000006 0.000477 -0.000007 -0.000006 3 C -0.016415 -0.020056 0.000121 0.000334 4 H 0.000231 0.000121 -0.000001 -0.000004 5 H -0.001601 0.000334 -0.000004 -0.000071 6 C 0.000334 0.080959 -0.009567 -0.016410 7 H -0.000004 -0.009564 -0.000087 0.000231 8 H -0.000071 -0.016398 0.000230 -0.001600 9 C -0.054274 0.439258 -0.044179 -0.054276 10 H 0.002372 -0.043450 -0.002370 0.002372 11 C 0.395187 -0.105949 0.003252 0.000913 12 H -0.023501 0.003252 -0.000059 -0.000029 13 H 0.477462 0.000913 -0.000029 0.001742 14 C 0.000913 5.343120 0.392422 0.395187 15 H -0.000029 0.392422 0.468378 -0.023504 16 H 0.001742 0.395187 -0.023504 0.477464 Mulliken atomic charges: 1 1 C -0.219088 2 H 0.208665 3 C -0.427531 4 H 0.214996 5 H 0.217729 6 C -0.427512 7 H 0.214992 8 H 0.217713 9 C -0.219302 10 H 0.208718 11 C -0.427427 12 H 0.214991 13 H 0.217740 14 C -0.427404 15 H 0.214982 16 H 0.217737 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010423 2 H 0.000000 3 C 0.005194 4 H 0.000000 5 H 0.000000 6 C 0.005194 7 H 0.000000 8 H 0.000000 9 C -0.010584 10 H 0.000000 11 C 0.005304 12 H 0.000000 13 H 0.000000 14 C 0.005316 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 587.4556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0001 Z= 0.1589 Tot= 0.1590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8295 YY= -35.7146 ZZ= -36.1458 XY= 0.0039 XZ= -0.0015 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9329 YY= 3.1820 ZZ= 2.7508 XY= 0.0039 XZ= -0.0015 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0069 YYY= 0.0005 ZZZ= 1.4161 XYY= -0.0005 XXY= 0.0009 XXZ= -2.2440 XZZ= 0.0024 YZZ= -0.0003 YYZ= -1.4162 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.6107 YYYY= -307.8191 ZZZZ= -89.1428 XXXY= 0.0270 XXXZ= -0.0143 YYYX= 0.0106 YYYZ= 0.0010 ZZZX= -0.0056 ZZZY= 0.0002 XXYY= -116.4124 XXZZ= -75.9042 YYZZ= -68.2336 XXYZ= -0.0004 YYXZ= 0.0011 ZZXY= 0.0014 N-N= 2.288830207699D+02 E-N=-9.961118658913D+02 KE= 2.312137853165D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||Boat_TSOpt(method1)||0,1|C ,1.4014482029,-2.7537726055,-2.1048347997|H,2.4712371172,-2.8629059845 ,-2.0548166155|C,0.6493516085,-3.4069650471,-1.1474577995|H,1.09085387 63,-4.2032739758,-0.5778551931|H,-0.4115609067,-3.4942920628,-1.292385 1097|C,0.9038633569,-1.671186058,-2.8043067704|H,1.5388142682,-1.14778 18885,-3.4944945939|H,-0.1412095414,-1.6502784525,-3.0524035079|C,1.04 54909302,-0.8239862507,-0.1377743899|H,2.0694299034,-0.6858926404,0.16 42964468|C,0.3752547429,-1.9224215974,0.3653107135|H,0.7631866352,-2.4 322528917,1.2273064|H,-0.6925989098,-1.9715856148,0.258424889|C,0.6298 379364,-0.1868469935,-1.2910805487|H,1.2113929068,0.6235930879,-1.6890 86556|H,-0.422246877,-0.1286355747,-1.5005415251||Version=IA32W-G03Rev E.01|State=1-A|HF=-231.6028012|RMSD=4.693e-009|RMSF=7.277e-005|Thermal =0.|Dipole=-0.0617073,-0.0006658,-0.0101248|PG=C01 [X(C6H10)]||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 1 minutes 26.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 13:03:08 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Boat_TSOpt(method1) ------------------- Redundant internal coordinates taken from checkpoint file: D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_1\Gaussian Input\Boat_TSOpt(method1).chk Charge = 0 Multiplicity = 1 C,0,1.4014482029,-2.7537726055,-2.1048347997 H,0,2.4712371172,-2.8629059845,-2.0548166155 C,0,0.6493516085,-3.4069650471,-1.1474577995 H,0,1.0908538763,-4.2032739758,-0.5778551931 H,0,-0.4115609067,-3.4942920628,-1.2923851097 C,0,0.9038633569,-1.671186058,-2.8043067704 H,0,1.5388142682,-1.1477818885,-3.4944945939 H,0,-0.1412095414,-1.6502784525,-3.0524035079 C,0,1.0454909302,-0.8239862507,-0.1377743899 H,0,2.0694299034,-0.6858926404,0.1642964468 C,0,0.3752547429,-1.9224215974,0.3653107135 H,0,0.7631866352,-2.4322528917,1.2273064 H,0,-0.6925989098,-1.9715856148,0.258424889 C,0,0.6298379364,-0.1868469935,-1.2910805487 H,0,1.2113929068,0.6235930879,-1.689086556 H,0,-0.422246877,-0.1286355747,-1.5005415251 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0765 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3816 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3816 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.7785 calculate D2E/DX2 analytically ! ! R5 R(1,10) 3.1419 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.801 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.8012 calculate D2E/DX2 analytically ! ! R8 R(2,9) 3.1409 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.074 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.8015 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.1372 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.5695 calculate D2E/DX2 analytically ! ! R14 R(3,13) 2.4161 calculate D2E/DX2 analytically ! ! R15 R(4,11) 2.5698 calculate D2E/DX2 analytically ! ! R16 R(5,11) 2.4162 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(6,9) 2.8015 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.1373 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.5699 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.4162 calculate D2E/DX2 analytically ! ! R23 R(7,14) 2.57 calculate D2E/DX2 analytically ! ! R24 R(8,14) 2.4163 calculate D2E/DX2 analytically ! ! R25 R(9,10) 1.0765 calculate D2E/DX2 analytically ! ! R26 R(9,11) 1.3816 calculate D2E/DX2 analytically ! ! R27 R(9,14) 1.3816 calculate D2E/DX2 analytically ! ! R28 R(11,12) 1.074 calculate D2E/DX2 analytically ! ! R29 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R30 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R31 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4411 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.4427 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 121.6827 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.621 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8498 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 114.6597 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 119.6231 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 118.8493 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 114.659 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 117.4679 calculate D2E/DX2 analytically ! ! A11 A(10,9,14) 117.4682 calculate D2E/DX2 analytically ! ! A12 A(11,9,14) 121.6448 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 119.6326 calculate D2E/DX2 analytically ! ! A14 A(9,11,13) 118.8388 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 114.6556 calculate D2E/DX2 analytically ! ! A16 A(9,14,15) 119.6331 calculate D2E/DX2 analytically ! ! A17 A(9,14,16) 118.8401 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 114.6548 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -17.4249 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -166.8735 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -175.9723 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 34.5791 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 17.4302 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 166.8807 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 175.9772 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) -34.5723 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) 17.3918 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,13) 166.832 calculate D2E/DX2 analytically ! ! D11 D(14,9,11,12) 175.9879 calculate D2E/DX2 analytically ! ! D12 D(14,9,11,13) -34.5719 calculate D2E/DX2 analytically ! ! D13 D(10,9,14,15) -17.3944 calculate D2E/DX2 analytically ! ! D14 D(10,9,14,16) -166.8362 calculate D2E/DX2 analytically ! ! D15 D(11,9,14,15) -175.9904 calculate D2E/DX2 analytically ! ! D16 D(11,9,14,16) 34.5678 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401448 -2.753773 -2.104835 2 1 0 2.471237 -2.862906 -2.054817 3 6 0 0.649352 -3.406965 -1.147458 4 1 0 1.090854 -4.203274 -0.577855 5 1 0 -0.411561 -3.494292 -1.292385 6 6 0 0.903863 -1.671186 -2.804307 7 1 0 1.538814 -1.147782 -3.494495 8 1 0 -0.141210 -1.650278 -3.052404 9 6 0 1.045491 -0.823986 -0.137774 10 1 0 2.069430 -0.685893 0.164296 11 6 0 0.375255 -1.922422 0.365311 12 1 0 0.763187 -2.432253 1.227306 13 1 0 -0.692599 -1.971586 0.258425 14 6 0 0.629838 -0.186847 -1.291081 15 1 0 1.211393 0.623593 -1.689087 16 1 0 -0.422247 -0.128636 -1.500542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076504 0.000000 3 C 1.381622 2.106791 0.000000 4 H 2.128189 2.425584 1.074002 0.000000 5 H 2.120247 3.048028 1.074321 1.808441 0.000000 6 C 1.381610 2.106797 2.413059 3.376910 2.709237 7 H 2.128199 2.425641 3.376927 4.247762 3.762892 8 H 2.120231 3.048036 2.709198 3.762865 2.563424 9 C 2.778508 3.140859 2.801458 3.408125 3.253715 10 H 3.141860 3.134533 3.337897 3.725637 4.020491 11 C 2.801042 3.336865 2.137163 2.569812 2.416156 12 H 3.407920 3.724947 2.569538 2.549998 2.976038 13 H 3.252975 4.019378 2.416123 2.976659 2.191490 14 C 2.801194 3.336965 3.223378 4.105230 3.467522 15 H 3.408162 3.725136 4.105442 4.954595 4.443909 16 H 3.253057 4.019416 3.467050 4.443366 3.372104 6 7 8 9 10 6 C 0.000000 7 H 1.073999 0.000000 8 H 1.074321 1.808432 0.000000 9 C 2.801464 3.408193 3.253626 0.000000 10 H 3.337956 3.725808 4.020463 1.076461 0.000000 11 C 3.223200 4.105123 3.467213 1.381619 2.107045 12 H 4.105230 4.954480 4.443572 2.128300 2.426115 13 H 3.466880 4.443227 3.371773 2.120121 3.048060 14 C 2.137336 2.569955 2.416279 1.381604 2.107034 15 H 2.569884 2.550387 2.976350 2.128281 2.426110 16 H 2.416161 2.976620 2.191496 2.120118 3.048061 11 12 13 14 15 11 C 0.000000 12 H 1.073991 0.000000 13 H 1.074315 1.808385 0.000000 14 C 2.412605 3.376670 2.708339 0.000000 15 H 3.376665 4.247874 3.762039 1.073978 0.000000 16 H 2.708336 3.762055 2.561936 1.074311 1.808363 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389171 0.000514 -0.413744 2 1 0 -1.566662 0.000592 -1.475515 3 6 0 -1.069126 -1.206155 0.178204 4 1 0 -1.275870 -2.123406 -0.340821 5 1 0 -1.096441 -1.281376 1.249540 6 6 0 -1.068242 1.206904 0.178263 7 1 0 -1.274368 2.124356 -0.340646 8 1 0 -1.095396 1.282048 1.249609 9 6 0 1.389337 -0.000519 -0.413882 10 1 0 1.567871 -0.000634 -1.475435 11 6 0 1.068037 -1.206669 0.178435 12 1 0 1.274128 -2.124413 -0.339956 13 1 0 1.095049 -1.281310 1.249813 14 6 0 1.069094 1.205936 0.178351 15 1 0 1.276019 2.123460 -0.340069 16 1 0 1.096100 1.280626 1.249722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347406 3.7641405 2.3822300 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 228.8830207699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_1\Gaussian Input\Boat_TSOpt(met hod1).chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602801173 A.U. after 1 cycles Convg = 0.1533D-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= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 9.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.15D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 62.72 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 -- -11.16954 -11.16898 -11.16865 -11.16837 -11.15178 Alpha occ. eigenvalues -- -11.15087 -1.09249 -1.03895 -0.94487 -0.87841 Alpha occ. eigenvalues -- -0.77594 -0.72495 -0.66476 -0.62724 -0.61206 Alpha occ. eigenvalues -- -0.56330 -0.54067 -0.52312 -0.50427 -0.48521 Alpha occ. eigenvalues -- -0.47654 -0.31404 -0.29176 Alpha virt. eigenvalues -- 0.14523 0.17139 0.26431 0.28743 0.30570 Alpha virt. eigenvalues -- 0.31838 0.34085 0.35688 0.37634 0.38708 Alpha virt. eigenvalues -- 0.38930 0.42535 0.43035 0.48089 0.53525 Alpha virt. eigenvalues -- 0.59324 0.63303 0.84111 0.87193 0.96827 Alpha virt. eigenvalues -- 0.96904 0.98623 1.00504 1.01017 1.07034 Alpha virt. eigenvalues -- 1.08326 1.09488 1.13009 1.16191 1.18686 Alpha virt. eigenvalues -- 1.25676 1.25772 1.31736 1.32580 1.32638 Alpha virt. eigenvalues -- 1.36821 1.37293 1.37321 1.40834 1.41340 Alpha virt. eigenvalues -- 1.43860 1.46623 1.47385 1.61257 1.78578 Alpha virt. eigenvalues -- 1.84880 1.86792 1.97432 2.11141 2.63523 Alpha virt. eigenvalues -- 2.69694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282290 0.407783 0.439178 -0.044199 -0.054251 0.439263 2 H 0.407783 0.469902 -0.043514 -0.002375 0.002375 -0.043509 3 C 0.439178 -0.043514 5.343216 0.392432 0.395159 -0.105791 4 H -0.044199 -0.002375 0.392432 0.468381 -0.023499 0.003249 5 H -0.054251 0.002375 0.395159 -0.023499 0.477461 0.000914 6 C 0.439263 -0.043509 -0.105791 0.003249 0.000914 5.343160 7 H -0.044197 -0.002374 0.003249 -0.000059 -0.000029 0.392432 8 H -0.054258 0.002375 0.000914 -0.000029 0.001740 0.395162 9 C -0.086438 -0.000296 -0.033219 0.000422 -0.000074 -0.033215 10 H -0.000302 0.000040 0.000476 -0.000007 -0.000006 0.000475 11 C -0.033243 0.000478 0.081028 -0.009572 -0.016405 -0.020065 12 H 0.000423 -0.000007 -0.009581 -0.000088 0.000230 0.000121 13 H -0.000080 -0.000006 -0.016415 0.000231 -0.001601 0.000334 14 C -0.033222 0.000477 -0.020056 0.000121 0.000334 0.080959 15 H 0.000422 -0.000007 0.000121 -0.000001 -0.000004 -0.009567 16 H -0.000080 -0.000006 0.000334 -0.000004 -0.000071 -0.016410 7 8 9 10 11 12 1 C -0.044197 -0.054258 -0.086438 -0.000302 -0.033243 0.000423 2 H -0.002374 0.002375 -0.000296 0.000040 0.000478 -0.000007 3 C 0.003249 0.000914 -0.033219 0.000476 0.081028 -0.009581 4 H -0.000059 -0.000029 0.000422 -0.000007 -0.009572 -0.000088 5 H -0.000029 0.001740 -0.000074 -0.000006 -0.016405 0.000230 6 C 0.392432 0.395162 -0.033215 0.000475 -0.020065 0.000121 7 H 0.468378 -0.023502 0.000421 -0.000007 0.000121 -0.000001 8 H -0.023502 0.477475 -0.000075 -0.000006 0.000334 -0.000004 9 C 0.000421 -0.000075 5.282449 0.407779 0.439196 -0.044177 10 H -0.000007 -0.000006 0.407779 0.469735 -0.043450 -0.002369 11 C 0.000121 0.000334 0.439196 -0.043450 5.343184 0.392418 12 H -0.000001 -0.000004 -0.044177 -0.002369 0.392418 0.468382 13 H -0.000004 -0.000071 -0.054274 0.002372 0.395187 -0.023501 14 C -0.009564 -0.016398 0.439258 -0.043450 -0.105949 0.003252 15 H -0.000087 0.000230 -0.044179 -0.002370 0.003252 -0.000059 16 H 0.000231 -0.001600 -0.054276 0.002372 0.000913 -0.000029 13 14 15 16 1 C -0.000080 -0.033222 0.000422 -0.000080 2 H -0.000006 0.000477 -0.000007 -0.000006 3 C -0.016415 -0.020056 0.000121 0.000334 4 H 0.000231 0.000121 -0.000001 -0.000004 5 H -0.001601 0.000334 -0.000004 -0.000071 6 C 0.000334 0.080959 -0.009567 -0.016410 7 H -0.000004 -0.009564 -0.000087 0.000231 8 H -0.000071 -0.016398 0.000230 -0.001600 9 C -0.054274 0.439258 -0.044179 -0.054276 10 H 0.002372 -0.043450 -0.002370 0.002372 11 C 0.395187 -0.105949 0.003252 0.000913 12 H -0.023501 0.003252 -0.000059 -0.000029 13 H 0.477462 0.000913 -0.000029 0.001742 14 C 0.000913 5.343120 0.392422 0.395187 15 H -0.000029 0.392422 0.468378 -0.023504 16 H 0.001742 0.395187 -0.023504 0.477464 Mulliken atomic charges: 1 1 C -0.219088 2 H 0.208665 3 C -0.427531 4 H 0.214996 5 H 0.217729 6 C -0.427512 7 H 0.214992 8 H 0.217713 9 C -0.219302 10 H 0.208718 11 C -0.427427 12 H 0.214991 13 H 0.217740 14 C -0.427404 15 H 0.214982 16 H 0.217737 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010423 2 H 0.000000 3 C 0.005194 4 H 0.000000 5 H 0.000000 6 C 0.005194 7 H 0.000000 8 H 0.000000 9 C -0.010584 10 H 0.000000 11 C 0.005304 12 H 0.000000 13 H 0.000000 14 C 0.005316 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.169611 2 H 0.022914 3 C 0.064556 4 H 0.005007 5 H 0.003742 6 C 0.064510 7 H 0.005027 8 H 0.003744 9 C -0.169760 10 H 0.023015 11 C 0.064690 12 H 0.004990 13 H 0.003728 14 C 0.064716 15 H 0.004994 16 H 0.003737 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.146697 2 H 0.000000 3 C 0.073305 4 H 0.000000 5 H 0.000000 6 C 0.073282 7 H 0.000000 8 H 0.000000 9 C -0.146744 10 H 0.000000 11 C 0.073408 12 H 0.000000 13 H 0.000000 14 C 0.073448 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.4556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0001 Z= 0.1589 Tot= 0.1590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8295 YY= -35.7146 ZZ= -36.1458 XY= 0.0039 XZ= -0.0015 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9329 YY= 3.1820 ZZ= 2.7508 XY= 0.0039 XZ= -0.0015 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0069 YYY= 0.0005 ZZZ= 1.4161 XYY= -0.0005 XXY= 0.0009 XXZ= -2.2440 XZZ= 0.0024 YZZ= -0.0003 YYZ= -1.4162 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.6107 YYYY= -307.8191 ZZZZ= -89.1428 XXXY= 0.0270 XXXZ= -0.0143 YYYX= 0.0106 YYYZ= 0.0010 ZZZX= -0.0056 ZZZY= 0.0002 XXYY= -116.4124 XXZZ= -75.9042 YYZZ= -68.2336 XXYZ= -0.0004 YYXZ= 0.0011 ZZXY= 0.0014 N-N= 2.288830207699D+02 E-N=-9.961118659807D+02 KE= 2.312137853487D+02 Exact polarizability: 63.641 0.006 74.194 -0.003 0.002 50.338 Approx polarizability: 59.513 0.008 74.093 -0.004 0.002 47.603 Full mass-weighted force constant matrix: Low frequencies --- -841.3252 -7.4758 -5.2069 0.0006 0.0006 0.0009 Low frequencies --- 10.8433 155.3634 383.5100 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2925687 1.1595489 0.3263965 Diagonal vibrational hyperpolarizability: 0.0811596 -0.0184803 -0.5239419 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 -- -841.3252 155.3633 383.5100 Red. masses -- 8.4419 2.2236 5.3948 Frc consts -- 3.5206 0.0316 0.4675 IR Inten -- 1.6785 0.0000 0.0607 Raman Activ -- 27.0113 0.1896 40.9633 Depolar (P) -- 0.7500 0.7500 0.1852 Depolar (U) -- 0.8571 0.8571 0.3125 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 2 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 3 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.29 0.01 0.00 4 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 5 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 6 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.29 -0.01 0.00 7 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 8 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 9 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 10 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 11 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.28 0.01 0.00 12 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 13 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 0.00 0.00 14 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.29 -0.01 0.00 15 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 16 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 4 5 6 A A A Frequencies -- 395.8858 442.6484 459.6955 Red. masses -- 4.5498 2.1423 1.8558 Frc consts -- 0.4201 0.2473 0.2311 IR Inten -- 0.0000 12.6197 1.5471 Raman Activ -- 20.9818 17.8798 1.1329 Depolar (P) -- 0.7500 0.7500 0.3581 Depolar (U) -- 0.8571 0.8571 0.5273 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 0.15 0.00 -0.01 -0.05 0.00 0.17 2 1 0.00 0.17 0.00 0.54 0.00 -0.07 -0.15 0.00 0.18 3 6 0.21 0.16 -0.04 -0.08 0.01 0.09 0.03 -0.10 -0.05 4 1 0.23 0.16 -0.04 -0.04 0.00 0.10 0.01 0.05 -0.31 5 1 0.22 0.17 -0.04 -0.23 0.07 0.09 0.02 -0.42 -0.07 6 6 -0.21 0.16 0.04 -0.08 -0.01 0.09 0.03 0.10 -0.05 7 1 -0.23 0.16 0.04 -0.04 0.00 0.10 0.01 -0.05 -0.31 8 1 -0.22 0.17 0.04 -0.23 -0.07 0.09 0.02 0.42 -0.07 9 6 0.00 -0.14 0.00 0.15 0.00 0.01 0.10 0.00 -0.03 10 1 0.00 -0.17 0.00 0.53 0.00 0.07 0.38 0.00 0.02 11 6 0.21 -0.16 0.04 -0.08 -0.01 -0.09 -0.05 0.05 -0.01 12 1 0.23 -0.16 0.04 -0.04 0.00 -0.10 0.04 -0.02 0.15 13 1 0.22 -0.17 0.04 -0.23 -0.07 -0.09 -0.18 0.18 0.00 14 6 -0.21 -0.16 -0.04 -0.08 0.01 -0.09 -0.05 -0.04 -0.01 15 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.10 0.04 0.02 0.15 16 1 -0.22 -0.17 -0.04 -0.23 0.07 -0.09 -0.18 -0.18 0.00 7 8 9 A A A Frequencies -- 459.8591 494.6196 859.3297 Red. masses -- 1.9696 1.8165 1.4375 Frc consts -- 0.2454 0.2618 0.6254 IR Inten -- 0.9305 0.0417 0.1279 Raman Activ -- 1.3522 8.2363 5.1688 Depolar (P) -- 0.2299 0.2051 0.7275 Depolar (U) -- 0.3739 0.3403 0.8423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.01 -0.10 0.00 -0.08 -0.13 0.00 0.00 2 1 -0.45 0.00 0.07 -0.32 0.00 -0.04 0.23 0.00 -0.07 3 6 0.06 0.02 -0.02 0.05 0.08 0.02 0.00 0.03 0.01 4 1 -0.05 -0.01 0.07 -0.01 -0.03 0.25 0.38 0.03 -0.13 5 1 0.19 0.08 -0.02 0.12 0.32 0.04 -0.21 -0.08 0.00 6 6 0.06 -0.02 -0.02 0.05 -0.08 0.02 0.00 -0.04 0.01 7 1 -0.05 0.01 0.07 -0.01 0.03 0.25 0.38 -0.03 -0.13 8 1 0.19 -0.08 -0.02 0.12 -0.32 0.04 -0.21 0.08 0.00 9 6 0.08 0.00 0.17 0.10 0.00 -0.08 0.13 0.00 0.00 10 1 0.27 0.00 0.20 0.32 0.00 -0.04 -0.23 0.00 -0.07 11 6 -0.04 -0.09 -0.06 -0.05 0.08 0.02 0.00 0.04 0.01 12 1 0.00 0.04 -0.28 0.01 -0.03 0.25 -0.38 0.03 -0.13 13 1 -0.07 -0.39 -0.08 -0.12 0.32 0.04 0.21 -0.08 0.00 14 6 -0.04 0.09 -0.06 -0.05 -0.08 0.02 0.00 -0.04 0.01 15 1 0.00 -0.04 -0.28 0.01 0.03 0.25 -0.38 -0.03 -0.13 16 1 -0.07 0.39 -0.08 -0.12 -0.32 0.04 0.21 0.08 0.00 10 11 12 A A A Frequencies -- 866.4146 872.7709 886.9113 Red. masses -- 1.2629 1.4592 1.0879 Frc consts -- 0.5585 0.6549 0.5042 IR Inten -- 15.6027 73.0001 7.7699 Raman Activ -- 1.0900 6.2094 0.6506 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.02 0.00 2 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 3 6 -0.04 -0.03 0.04 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 4 1 -0.28 0.06 -0.05 -0.38 0.01 0.04 -0.37 -0.07 0.20 5 1 -0.37 -0.12 0.03 0.12 0.02 -0.02 0.18 0.18 -0.01 6 6 0.04 -0.03 -0.04 -0.03 0.03 -0.02 -0.01 -0.02 0.03 7 1 0.28 0.06 0.05 -0.38 -0.01 0.04 0.37 -0.07 -0.20 8 1 0.37 -0.12 -0.03 0.12 -0.02 -0.02 -0.18 0.18 0.01 9 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.02 0.00 10 1 0.00 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 11 6 0.04 -0.03 0.04 -0.03 0.03 0.02 -0.01 -0.02 -0.03 12 1 0.28 0.06 -0.05 -0.38 -0.01 -0.04 0.37 -0.07 0.20 13 1 0.37 -0.12 0.03 0.12 -0.02 0.02 -0.18 0.18 -0.01 14 6 -0.04 -0.03 -0.04 -0.03 -0.03 0.02 0.01 -0.02 0.03 15 1 -0.28 0.06 0.05 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 16 1 -0.37 -0.12 -0.03 0.12 0.02 0.02 0.18 0.18 0.01 13 14 15 A A A Frequencies -- 982.0535 1085.8147 1105.7928 Red. masses -- 1.2316 1.0412 1.8347 Frc consts -- 0.6998 0.7233 1.3218 IR Inten -- 0.0000 0.0000 2.6210 Raman Activ -- 0.7588 3.8582 7.4370 Depolar (P) -- 0.7500 0.7500 0.0386 Depolar (U) -- 0.8571 0.8571 0.0744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 0.02 2 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 0.11 3 6 0.00 0.03 0.07 -0.01 -0.01 -0.02 -0.04 0.11 0.01 4 1 0.27 0.11 -0.19 0.25 -0.15 0.14 0.18 0.21 -0.23 5 1 -0.27 -0.20 0.04 -0.24 0.26 -0.01 0.09 -0.07 -0.01 6 6 0.00 0.03 -0.07 0.01 -0.01 0.02 -0.04 -0.11 0.01 7 1 -0.27 0.11 0.19 -0.25 -0.15 -0.14 0.18 -0.21 -0.23 8 1 0.27 -0.20 -0.04 0.24 0.26 0.01 0.09 0.07 -0.01 9 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 0.02 10 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 0.12 11 6 0.00 -0.03 -0.07 -0.01 0.01 0.02 0.04 0.11 0.01 12 1 0.27 -0.11 0.19 0.25 0.15 -0.14 -0.18 0.21 -0.23 13 1 -0.27 0.20 -0.04 -0.24 -0.26 0.01 -0.09 -0.07 -0.01 14 6 0.00 -0.03 0.07 0.01 0.01 -0.02 0.04 -0.11 0.01 15 1 -0.27 -0.11 -0.19 -0.25 0.15 0.14 -0.18 -0.21 -0.23 16 1 0.27 0.20 0.04 0.24 -0.26 -0.01 -0.09 0.07 -0.01 16 17 18 A A A Frequencies -- 1119.9426 1131.0173 1161.4460 Red. masses -- 1.0762 1.9182 1.2607 Frc consts -- 0.7953 1.4457 1.0020 IR Inten -- 0.2034 25.9272 0.1570 Raman Activ -- 0.0001 0.1147 19.0340 Depolar (P) -- 0.7363 0.7499 0.3278 Depolar (U) -- 0.8481 0.8571 0.4937 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.03 0.00 0.02 2 1 0.00 -0.26 0.00 0.18 0.00 -0.07 0.13 0.00 0.00 3 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 0.03 0.06 0.00 4 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 -0.36 0.20 -0.10 5 1 0.25 -0.25 0.01 0.17 0.08 0.01 -0.24 -0.03 -0.01 6 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 0.03 -0.06 0.00 7 1 0.19 0.17 0.15 0.05 0.32 0.27 -0.36 -0.20 -0.10 8 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 -0.24 0.03 -0.01 9 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.03 0.00 0.02 10 1 0.00 -0.26 0.00 0.18 0.00 0.07 -0.14 0.00 0.00 11 6 -0.01 0.02 0.03 -0.01 0.14 0.01 -0.03 0.06 0.00 12 1 0.19 0.17 -0.15 0.05 0.32 -0.27 0.36 0.20 -0.10 13 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 0.24 -0.03 -0.01 14 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 -0.03 -0.06 0.00 15 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 0.36 -0.20 -0.10 16 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 0.24 0.03 -0.01 19 20 21 A A A Frequencies -- 1162.9984 1188.5196 1199.4037 Red. masses -- 1.2192 1.2156 1.2362 Frc consts -- 0.9716 1.0117 1.0477 IR Inten -- 31.9152 0.0005 0.0001 Raman Activ -- 3.0010 5.2543 6.9250 Depolar (P) -- 0.7499 0.1360 0.7500 Depolar (U) -- 0.8571 0.2394 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 -0.01 0.00 2 1 0.46 0.00 -0.05 -0.44 0.00 0.03 0.00 -0.02 0.00 3 6 0.03 0.02 -0.03 0.02 -0.04 0.02 0.07 -0.01 0.00 4 1 -0.35 0.07 0.02 0.03 -0.05 0.02 -0.33 0.05 0.04 5 1 0.09 0.02 -0.03 -0.38 -0.02 0.02 -0.36 0.02 0.00 6 6 0.03 -0.02 -0.03 0.02 0.04 0.02 -0.07 -0.01 0.00 7 1 -0.35 -0.07 0.02 0.03 0.05 0.02 0.33 0.05 -0.04 8 1 0.09 -0.02 -0.03 -0.38 0.02 0.02 0.36 0.02 0.00 9 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 0.01 0.00 10 1 0.46 0.00 0.05 0.43 0.00 0.03 0.00 0.02 0.00 11 6 0.03 -0.02 0.03 -0.02 -0.04 0.02 0.07 0.01 0.00 12 1 -0.35 -0.07 -0.02 -0.03 -0.05 0.02 -0.33 -0.05 -0.04 13 1 0.10 -0.02 0.03 0.38 -0.02 0.02 -0.36 -0.02 0.00 14 6 0.03 0.02 0.03 -0.02 0.04 0.02 -0.07 0.01 0.00 15 1 -0.35 0.07 -0.02 -0.03 0.05 0.02 0.33 -0.05 0.04 16 1 0.09 0.02 0.03 0.38 0.02 0.02 0.36 -0.02 0.00 22 23 24 A A A Frequencies -- 1219.6481 1396.5767 1402.9507 Red. masses -- 1.2705 1.4481 2.0911 Frc consts -- 1.1135 1.6640 2.4250 IR Inten -- 20.4463 3.5646 2.0627 Raman Activ -- 3.2483 7.0712 2.6665 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.00 0.10 0.00 0.04 0.00 0.17 2 1 0.14 0.00 -0.02 0.00 0.49 0.00 0.04 0.00 0.18 3 6 -0.07 0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 4 1 0.13 0.05 -0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 5 1 0.45 -0.06 -0.01 0.23 -0.19 0.05 -0.06 0.41 -0.07 6 6 -0.07 -0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 7 1 0.13 -0.05 -0.09 -0.11 -0.08 -0.06 0.15 0.07 0.04 8 1 0.45 0.06 -0.01 -0.23 -0.19 -0.05 -0.06 -0.41 -0.07 9 6 0.02 0.00 0.01 0.00 0.10 0.00 0.04 0.00 -0.17 10 1 0.14 0.00 0.02 0.00 0.50 0.00 0.04 0.00 -0.18 11 6 -0.07 -0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 12 1 0.14 -0.05 0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 13 1 0.45 0.06 0.01 -0.23 -0.20 0.05 -0.06 -0.41 0.07 14 6 -0.07 0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 15 1 0.13 0.05 0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 16 1 0.45 -0.06 0.01 0.23 -0.20 -0.05 -0.06 0.41 0.07 25 26 27 A A A Frequencies -- 1417.6718 1423.4287 1583.0333 Red. masses -- 1.8719 1.3479 1.3354 Frc consts -- 2.2166 1.6091 1.9717 IR Inten -- 0.1030 0.0001 10.3524 Raman Activ -- 9.9087 8.5968 0.0161 Depolar (P) -- 0.0495 0.7500 0.7499 Depolar (U) -- 0.0944 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 2 1 0.01 0.00 0.16 0.00 -0.63 0.00 0.00 -0.49 0.00 3 6 -0.01 0.01 -0.08 -0.02 0.04 -0.06 -0.02 -0.01 -0.03 4 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 5 1 -0.20 0.39 -0.06 -0.03 0.20 -0.05 -0.01 -0.15 -0.03 6 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 7 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 8 1 -0.20 -0.39 -0.06 0.03 0.20 0.05 0.01 -0.15 0.03 9 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 10 1 -0.01 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 11 6 0.01 0.01 -0.08 -0.02 -0.04 0.05 0.02 -0.01 -0.03 12 1 -0.11 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 13 1 0.20 0.39 -0.06 -0.02 -0.19 0.05 0.01 -0.15 -0.03 14 6 0.01 -0.01 -0.08 0.02 -0.04 -0.05 -0.02 -0.01 0.03 15 1 -0.11 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 16 1 0.20 -0.39 -0.06 0.02 -0.19 -0.05 -0.01 -0.15 0.03 28 29 30 A A A Frequencies -- 1599.8194 1671.4453 1687.1053 Red. masses -- 1.1987 1.2686 1.5046 Frc consts -- 1.8075 2.0881 2.5233 IR Inten -- 0.0001 0.5900 0.0641 Raman Activ -- 9.2303 3.5616 23.4025 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 0.02 0.00 0.03 0.00 0.10 0.00 2 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 -0.24 0.00 3 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 -0.02 -0.08 0.02 4 1 -0.03 0.19 -0.31 0.03 -0.16 0.33 0.06 0.08 -0.28 5 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 0.10 0.35 0.05 6 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 0.02 -0.07 -0.02 7 1 0.03 0.19 0.31 0.03 0.16 0.33 -0.06 0.07 0.26 8 1 -0.05 0.26 -0.04 -0.04 0.32 -0.06 -0.09 0.32 -0.05 9 6 0.00 0.08 0.00 0.02 0.00 -0.03 0.00 0.10 0.00 10 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 -0.24 0.00 11 6 0.00 0.01 -0.03 -0.01 -0.06 0.04 0.02 -0.08 0.03 12 1 -0.03 -0.19 0.30 0.03 0.16 -0.33 -0.06 0.08 -0.29 13 1 0.05 -0.26 -0.04 -0.04 0.32 0.06 -0.10 0.35 0.05 14 6 0.00 0.01 0.03 -0.01 0.06 0.04 -0.02 -0.07 -0.02 15 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 0.06 0.07 0.26 16 1 -0.05 -0.26 0.04 -0.04 -0.32 0.06 0.09 0.32 -0.05 31 32 33 A A A Frequencies -- 1687.2426 1747.1996 3301.0885 Red. masses -- 1.2399 2.8474 1.0719 Frc consts -- 2.0796 5.1213 6.8822 IR Inten -- 8.4492 0.0000 0.6597 Raman Activ -- 10.6097 21.4401 21.3075 Depolar (P) -- 0.7500 0.7500 0.7495 Depolar (U) -- 0.8571 0.8571 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.03 0.00 -0.22 0.00 -0.01 0.00 -0.05 2 1 0.00 0.01 -0.04 0.00 0.38 0.00 0.10 0.00 0.57 3 6 0.01 -0.06 0.04 -0.02 0.12 -0.03 0.00 0.02 0.00 4 1 -0.01 0.15 -0.32 -0.01 0.00 0.20 -0.05 -0.22 -0.13 5 1 0.06 0.31 0.06 -0.02 -0.30 -0.08 0.00 -0.01 0.18 6 6 0.01 0.06 0.04 0.02 0.12 0.03 0.00 -0.02 0.00 7 1 -0.01 -0.16 -0.34 0.01 0.00 -0.20 -0.05 0.21 -0.13 8 1 0.07 -0.33 0.06 0.01 -0.30 0.08 0.00 0.01 0.17 9 6 0.02 0.00 -0.03 0.00 0.22 0.00 -0.01 0.00 0.04 10 1 0.00 0.01 -0.04 0.00 -0.38 0.00 0.09 0.00 -0.52 11 6 -0.01 -0.06 0.04 -0.02 -0.12 0.03 0.00 -0.02 0.01 12 1 0.01 0.15 -0.32 -0.01 0.00 -0.20 -0.04 0.21 0.12 13 1 -0.06 0.31 0.06 -0.01 0.30 0.07 0.00 0.01 -0.18 14 6 -0.01 0.06 0.04 0.02 -0.12 -0.03 0.00 0.02 0.00 15 1 0.01 -0.16 -0.34 0.01 0.00 0.20 -0.04 -0.20 0.12 16 1 -0.07 -0.33 0.06 0.01 0.30 -0.07 0.00 -0.01 -0.17 34 35 36 A A A Frequencies -- 3302.1955 3306.2783 3308.1384 Red. masses -- 1.0590 1.0817 1.0745 Frc consts -- 6.8037 6.9671 6.9283 IR Inten -- 0.0014 27.3751 30.7523 Raman Activ -- 27.0553 78.1360 2.0431 Depolar (P) -- 0.7500 0.6918 0.7498 Depolar (U) -- 0.8571 0.8178 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.03 2 1 0.00 0.00 -0.01 0.11 0.00 0.65 -0.06 0.00 -0.36 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 4 1 -0.05 -0.26 -0.16 -0.03 -0.13 -0.08 -0.04 -0.18 -0.11 5 1 0.00 -0.02 0.39 0.00 0.00 0.03 0.00 -0.02 0.36 6 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 0.05 -0.26 0.16 -0.03 0.13 -0.08 -0.04 0.19 -0.11 8 1 0.00 -0.02 -0.40 0.00 0.00 0.03 0.00 0.02 0.36 9 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 10 1 0.00 0.00 0.01 -0.11 0.00 0.64 -0.07 0.00 0.43 11 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 12 1 -0.05 0.26 0.15 0.04 -0.17 -0.10 -0.03 0.16 0.10 13 1 0.00 0.02 -0.39 0.00 0.00 0.09 0.00 0.02 -0.35 14 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 15 1 0.05 0.26 -0.16 0.04 0.17 -0.10 -0.03 -0.16 0.10 16 1 0.00 0.02 0.39 0.00 0.00 0.09 0.00 -0.02 -0.35 37 38 39 A A A Frequencies -- 3316.9241 3323.9877 3378.9948 Red. masses -- 1.0557 1.0641 1.1150 Frc consts -- 6.8434 6.9274 7.5007 IR Inten -- 31.0188 1.2232 0.0001 Raman Activ -- 0.2622 361.0775 23.4251 Depolar (P) -- 0.7348 0.0783 0.7500 Depolar (U) -- 0.8471 0.1452 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.04 0.00 -0.21 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 0.01 0.03 0.04 4 1 0.06 0.29 0.17 -0.05 -0.26 -0.15 -0.07 -0.34 -0.19 5 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 0.03 -0.31 6 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 -0.01 0.03 -0.04 7 1 -0.06 0.29 -0.17 -0.05 0.26 -0.15 0.07 -0.34 0.19 8 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 0.03 0.30 9 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 11 6 0.01 -0.03 0.02 0.00 0.03 -0.02 0.01 -0.03 -0.04 12 1 -0.06 0.29 0.17 0.05 -0.26 -0.15 -0.07 0.34 0.19 13 1 0.00 0.02 -0.37 0.00 -0.02 0.36 0.00 -0.03 0.30 14 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 -0.01 -0.03 0.04 15 1 0.06 0.29 -0.17 0.06 0.26 -0.15 0.07 0.34 -0.19 16 1 0.00 0.02 0.37 0.00 0.02 0.36 0.00 -0.03 -0.30 40 41 42 A A A Frequencies -- 3383.0732 3396.1046 3402.9119 Red. masses -- 1.1148 1.1139 1.1139 Frc consts -- 7.5172 7.5697 7.5995 IR Inten -- 1.5895 12.6346 40.0654 Raman Activ -- 36.0342 92.1910 97.9186 Depolar (P) -- 0.7500 0.7500 0.6039 Depolar (U) -- 0.8571 0.8571 0.7531 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 3 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 4 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 5 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 6 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 7 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 8 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 11 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 12 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 13 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 14 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 15 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 16 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 397.98113 479.45638 757.58478 X 1.00000 0.00018 0.00000 Y -0.00018 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21763 0.18065 0.11433 Rotational constants (GHZ): 4.53474 3.76414 2.38223 1 imaginary frequencies ignored. Zero-point vibrational energy 398774.0 (Joules/Mol) 95.30929 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.53 551.78 569.59 636.87 661.40 (Kelvin) 661.63 711.65 1236.38 1246.58 1255.72 1276.07 1412.95 1562.24 1590.99 1611.35 1627.28 1671.06 1673.29 1710.01 1725.67 1754.80 2009.36 2018.53 2039.71 2047.99 2277.63 2301.78 2404.83 2427.37 2427.56 2513.83 4749.52 4751.12 4756.99 4759.67 4772.31 4782.47 4861.61 4867.48 4886.23 4896.03 Zero-point correction= 0.151885 (Hartree/Particle) Thermal correction to Energy= 0.157509 Thermal correction to Enthalpy= 0.158453 Thermal correction to Gibbs Free Energy= 0.123044 Sum of electronic and zero-point Energies= -231.450916 Sum of electronic and thermal Energies= -231.445292 Sum of electronic and thermal Enthalpies= -231.444348 Sum of electronic and thermal Free Energies= -231.479757 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.838 21.543 74.524 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.472 Vibrational 97.061 15.581 8.923 Vibration 1 0.620 1.897 2.605 Vibration 2 0.753 1.505 1.025 Vibration 3 0.763 1.479 0.978 Vibration 4 0.802 1.377 0.818 Vibration 5 0.818 1.339 0.767 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.262 0.672 Q Log10(Q) Ln(Q) Total Bot 0.253355D-56 -56.596271 -130.317729 Total V=0 0.184434D+14 13.265840 30.545726 Vib (Bot) 0.636890D-69 -69.195936 -159.329530 Vib (Bot) 1 0.130307D+01 0.114969 0.264726 Vib (Bot) 2 0.470289D+00 -0.327635 -0.754407 Vib (Bot) 3 0.451573D+00 -0.345272 -0.795017 Vib (Bot) 4 0.389714D+00 -0.409254 -0.942343 Vib (Bot) 5 0.370095D+00 -0.431687 -0.993996 Vib (Bot) 6 0.369913D+00 -0.431900 -0.994487 Vib (Bot) 7 0.333865D+00 -0.476429 -1.097018 Vib (V=0) 0.463634D+01 0.666175 1.533925 Vib (V=0) 1 0.189571D+01 0.277772 0.639593 Vib (V=0) 2 0.118642D+01 0.074238 0.170940 Vib (V=0) 3 0.117373D+01 0.069570 0.160191 Vib (V=0) 4 0.113394D+01 0.054589 0.125696 Vib (V=0) 5 0.112207D+01 0.050020 0.115175 Vib (V=0) 6 0.112196D+01 0.049978 0.115078 Vib (V=0) 7 0.110122D+01 0.041874 0.096419 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136103D+06 5.133868 11.821167 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047845 -0.000066273 -0.000094925 2 1 -0.000090459 0.000038345 0.000023212 3 6 0.000016999 -0.000092242 -0.000152857 4 1 -0.000001451 0.000019591 -0.000033261 5 1 0.000037518 0.000034449 -0.000004731 6 6 0.000021701 -0.000189435 -0.000118497 7 1 -0.000005188 -0.000029707 0.000021143 8 1 0.000029967 -0.000007282 0.000044597 9 6 -0.000085403 0.000102710 0.000071387 10 1 -0.000049384 -0.000067564 -0.000078993 11 6 -0.000000795 0.000114003 0.000163251 12 1 0.000004289 0.000043968 -0.000003238 13 1 0.000039471 0.000000208 -0.000038035 14 6 -0.000004678 0.000154092 0.000169059 15 1 0.000008676 -0.000007881 0.000029684 16 1 0.000030891 -0.000046981 0.000002203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189435 RMS 0.000072770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000125878 RMS 0.000042688 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 --- -0.05077 0.00767 0.00987 0.01294 0.02243 Eigenvalues --- 0.02415 0.02452 0.02631 0.02647 0.03018 Eigenvalues --- 0.03166 0.03178 0.03206 0.03621 0.04197 Eigenvalues --- 0.05081 0.06694 0.10394 0.11606 0.12538 Eigenvalues --- 0.12617 0.12778 0.13628 0.14002 0.16105 Eigenvalues --- 0.17239 0.18855 0.21344 0.30574 0.34434 Eigenvalues --- 0.35478 0.36522 0.36829 0.37141 0.37918 Eigenvalues --- 0.39031 0.39621 0.40163 0.40294 0.50047 Eigenvalues --- 0.51400 0.533951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 -0.14674 0.14673 0.00001 -0.00002 R6 R7 R8 R9 R10 1 0.11429 -0.11428 0.00000 -0.01546 -0.00984 R11 R12 R13 R14 R15 1 0.11447 0.37657 0.19090 0.07593 0.19103 R16 R17 R18 R19 R20 1 0.07601 0.01545 0.00984 -0.11442 -0.37652 R21 R22 R23 R24 R25 1 -0.19098 -0.07588 -0.19099 -0.07601 0.00000 R26 R27 R28 R29 R30 1 -0.14676 0.14674 -0.01544 -0.00984 0.01544 R31 A1 A2 A3 A4 1 0.00984 0.01711 -0.01713 0.00001 0.06673 A5 A6 A7 A8 A9 1 0.06017 0.01919 -0.06672 -0.06015 -0.01919 A10 A11 A12 A13 A14 1 0.01710 -0.01709 -0.00001 0.06675 0.06019 A15 A16 A17 A18 D1 1 0.01919 -0.06672 -0.06017 -0.01919 0.14593 D2 D3 D4 D5 D6 1 -0.15917 0.14943 -0.15568 0.14594 -0.15913 D7 D8 D9 D10 D11 1 0.14944 -0.15563 -0.14589 0.15921 -0.14940 D12 D13 D14 D15 D16 1 0.15570 -0.14587 0.15917 -0.14933 0.15571 Angle between quadratic step and forces= 61.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093411 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03430 -0.00010 0.00000 -0.00025 -0.00025 2.03404 R2 2.61089 -0.00010 0.00000 -0.00034 -0.00034 2.61055 R3 2.61086 -0.00013 0.00000 -0.00031 -0.00031 2.61055 R4 5.25062 0.00007 0.00000 0.00204 0.00204 5.25266 R5 5.93725 -0.00002 0.00000 -0.00033 -0.00034 5.93692 R6 5.29320 0.00004 0.00000 0.00364 0.00364 5.29684 R7 5.29349 0.00002 0.00000 0.00336 0.00336 5.29684 R8 5.93536 0.00002 0.00000 0.00156 0.00156 5.93692 R9 2.02957 -0.00004 0.00000 -0.00013 -0.00013 2.02944 R10 2.03017 -0.00005 0.00000 -0.00014 -0.00014 2.03003 R11 5.29399 0.00000 0.00000 0.00286 0.00286 5.29685 R12 4.03865 0.00007 0.00000 0.00531 0.00531 4.04396 R13 4.85572 0.00005 0.00000 0.00481 0.00481 4.86053 R14 4.56581 0.00000 0.00000 0.00301 0.00301 4.56882 R15 4.85624 0.00001 0.00000 0.00429 0.00429 4.86053 R16 4.56587 0.00002 0.00000 0.00295 0.00295 4.56882 R17 2.02956 -0.00004 0.00000 -0.00012 -0.00012 2.02944 R18 2.03017 -0.00005 0.00000 -0.00014 -0.00014 2.03003 R19 5.29400 0.00000 0.00000 0.00285 0.00285 5.29685 R20 4.03898 0.00009 0.00000 0.00499 0.00499 4.04397 R21 4.85638 0.00004 0.00000 0.00416 0.00416 4.86054 R22 4.56588 0.00001 0.00000 0.00294 0.00294 4.56882 R23 4.85651 0.00002 0.00000 0.00402 0.00402 4.86053 R24 4.56611 0.00002 0.00000 0.00272 0.00272 4.56882 R25 2.03422 -0.00007 0.00000 -0.00017 -0.00017 2.03404 R26 2.61088 -0.00008 0.00000 -0.00033 -0.00033 2.61055 R27 2.61085 -0.00010 0.00000 -0.00030 -0.00030 2.61055 R28 2.02955 -0.00005 0.00000 -0.00011 -0.00011 2.02944 R29 2.03016 -0.00004 0.00000 -0.00013 -0.00013 2.03003 R30 2.02952 -0.00004 0.00000 -0.00008 -0.00008 2.02944 R31 2.03015 -0.00004 0.00000 -0.00012 -0.00012 2.03003 A1 2.04973 0.00001 0.00000 0.00016 0.00016 2.04989 A2 2.04976 0.00001 0.00000 0.00013 0.00013 2.04989 A3 2.12376 -0.00003 0.00000 0.00003 0.00002 2.12379 A4 2.08778 0.00000 0.00000 0.00032 0.00032 2.08810 A5 2.07432 -0.00002 0.00000 0.00007 0.00006 2.07438 A6 2.00119 0.00003 0.00000 0.00046 0.00046 2.00165 A7 2.08782 0.00000 0.00000 0.00028 0.00028 2.08810 A8 2.07431 -0.00001 0.00000 0.00007 0.00007 2.07438 A9 2.00118 0.00003 0.00000 0.00047 0.00047 2.00165 A10 2.05020 -0.00002 0.00000 -0.00031 -0.00031 2.04989 A11 2.05021 -0.00002 0.00000 -0.00031 -0.00031 2.04989 A12 2.12310 0.00002 0.00000 0.00069 0.00069 2.12379 A13 2.08798 -0.00001 0.00000 0.00012 0.00012 2.08810 A14 2.07413 -0.00001 0.00000 0.00026 0.00026 2.07439 A15 2.00112 0.00003 0.00000 0.00053 0.00053 2.00165 A16 2.08799 0.00000 0.00000 0.00011 0.00011 2.08810 A17 2.07415 -0.00001 0.00000 0.00024 0.00023 2.07439 A18 2.00110 0.00003 0.00000 0.00055 0.00055 2.00165 D1 -0.30412 -0.00002 0.00000 0.00033 0.00033 -0.30379 D2 -2.91249 -0.00004 0.00000 -0.00154 -0.00154 -2.91403 D3 -3.07130 0.00000 0.00000 -0.00065 -0.00065 -3.07194 D4 0.60352 -0.00002 0.00000 -0.00252 -0.00252 0.60100 D5 0.30421 0.00001 0.00000 -0.00042 -0.00042 0.30379 D6 2.91262 0.00004 0.00000 0.00142 0.00142 2.91403 D7 3.07138 -0.00001 0.00000 0.00056 0.00056 3.07194 D8 -0.60340 0.00002 0.00000 0.00240 0.00240 -0.60100 D9 0.30354 0.00001 0.00000 0.00025 0.00025 0.30379 D10 2.91177 0.00005 0.00000 0.00227 0.00227 2.91404 D11 3.07157 -0.00003 0.00000 0.00037 0.00037 3.07194 D12 -0.60339 0.00001 0.00000 0.00239 0.00239 -0.60100 D13 -0.30359 0.00000 0.00000 -0.00020 -0.00020 -0.30379 D14 -2.91184 -0.00006 0.00000 -0.00220 -0.00220 -2.91404 D15 -3.07161 0.00004 0.00000 -0.00033 -0.00033 -3.07194 D16 0.60332 -0.00001 0.00000 -0.00232 -0.00232 0.60100 Item Value Threshold Converged? 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,-0.00001959,0.00003326,-0.00003752,-0.00003445,0.00000473,-0.00002170 ,0.00018944,0.00011850,0.00000519,0.00002971,-0.00002114,-0.00002997,0 .00000728,-0.00004460,0.00008540,-0.00010271,-0.00007139,0.00004938,0. 00006756,0.00007899,0.00000079,-0.00011400,-0.00016325,-0.00000429,-0. 00004397,0.00000324,-0.00003947,-0.00000021,0.00003803,0.00000468,-0.0 0015409,-0.00016906,-0.00000868,0.00000788,-0.00002968,-0.00003089,0.0 0004698,-0.00000220|||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 13:03:29 2011.