Entering Link 1 = C:\G03W\l1.exe PID= 2152. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 15-Mar-2011 ****************************************** %chk=Chair TS Freeze Optimisation 2_pray.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------------------- # opt=(calcfc,ts,modredundant) freq rhf/3-21g geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,18=120,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 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=4,18=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=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 5 D3 0 H 6 B6 1 A5 3 D4 0 H 6 B7 1 A6 3 D5 0 H 3 B8 1 A7 6 D6 0 C 3 B9 1 A8 6 D7 0 H 10 B10 3 A9 1 D8 0 C 10 B11 3 A10 1 D9 0 H 12 B12 10 A11 3 D10 0 C 12 B13 10 A12 3 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 1.07599 B2 1.38131 B3 1.07425 B4 1.07292 B5 1.3813 B6 1.07423 B7 1.07291 B8 2.5973 B9 2.2 B10 1.0729 B11 1.38133 B12 1.07598 B13 1.38131 B14 1.07425 B15 1.0729 A1 118.10428 A2 120.03979 A3 119.76926 A4 121.96797 A5 120.03429 A6 119.76401 A7 123.71644 A8 99.63647 A9 93.90875 A10 99.63785 A11 118.10219 A12 121.97262 A13 120.03522 A14 119.76345 D1 14.39065 D2 167.67686 D3 -28.00739 D4 -178.72919 D5 28.01158 D6 71.09091 D7 72.17098 D8 66.0898 D9 -54.99957 D10 -92.14126 D11 72.17427 D12 -178.73502 D13 28.01292 The following ModRedundant input section has been read: B 3 10 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3813 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3813 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.7866 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.8444 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.7867 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.8445 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0729 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.5973 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.2 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.5125 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.7867 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.5973 calculate D2E/DX2 analytically ! ! R15 R(5,10) 2.5125 calculate D2E/DX2 analytically ! ! R16 R(5,12) 2.8444 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0729 calculate D2E/DX2 analytically ! ! R19 R(6,12) 2.7866 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.2 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.5977 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.5126 calculate D2E/DX2 analytically ! ! R23 R(7,14) 2.5975 calculate D2E/DX2 analytically ! ! R24 R(8,12) 2.8443 calculate D2E/DX2 analytically ! ! R25 R(8,14) 2.5126 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0743 calculate D2E/DX2 analytically ! ! R27 R(10,11) 1.0729 calculate D2E/DX2 analytically ! ! R28 R(10,12) 1.3813 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.076 calculate D2E/DX2 analytically ! ! R30 R(12,14) 1.3813 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.0729 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1043 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1021 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 121.968 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.0398 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.7693 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 115.0037 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 120.0343 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 119.764 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 115.0034 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 115.0019 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 120.0414 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 119.768 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 118.1022 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 121.9726 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.0996 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 120.0352 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 119.7635 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 115.0004 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 14.3907 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 167.6769 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 178.7064 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -28.0074 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -14.4131 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -167.6723 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -178.7292 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 28.0116 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) 14.3942 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) 178.7097 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) 167.6763 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) -28.0082 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) -178.735 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) 28.0129 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -14.4191 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -167.6712 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 76 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.075988 3 6 0 1.218439 0.000000 -0.650703 4 1 0 2.117140 -0.231124 -0.109466 5 1 0 1.259721 -0.198769 -1.704240 6 6 0 -1.176554 0.316783 -0.650652 7 1 0 -2.104405 0.326874 -0.109385 8 1 0 -1.268065 0.135492 -1.704168 9 1 0 2.432914 2.156999 -1.437067 10 6 0 1.505050 2.167438 -0.895789 11 1 0 1.596658 2.348686 0.157711 12 6 0 0.328434 2.484194 -1.546412 13 1 0 0.328380 2.484150 -2.622396 14 6 0 -0.890032 2.484233 -0.895744 15 1 0 -1.788609 2.715800 -1.436985 16 1 0 -0.931246 2.683143 0.157751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.381306 2.113304 0.000000 4 H 2.132530 2.437417 1.074253 0.000000 5 H 2.128577 3.058770 1.072919 1.810944 0.000000 6 C 1.381296 2.113271 2.415852 3.382529 2.703937 7 H 2.132447 2.437309 3.382478 4.258263 3.759948 8 H 2.128506 3.058695 2.703858 3.759933 2.549791 9 H 3.554838 4.109399 2.597299 2.750521 2.645260 10 C 2.786647 3.294066 2.200000 2.597317 2.512511 11 H 2.844383 2.984774 2.512550 2.645317 3.173312 12 C 2.944568 3.627130 2.786687 3.554889 2.844380 13 H 3.627092 4.467313 3.294053 4.109403 2.984704 14 C 2.786741 3.294130 3.267584 4.127285 3.531799 15 H 3.555224 4.109711 4.127487 5.069669 4.225926 16 H 2.844532 2.984902 3.531855 4.225756 4.070966 6 7 8 9 10 6 C 0.000000 7 H 1.074234 0.000000 8 H 1.072911 1.810918 0.000000 9 H 4.127117 5.069453 4.225527 0.000000 10 C 3.267417 4.127259 3.531636 1.074254 0.000000 11 H 3.531683 4.225746 4.070806 1.810907 1.072895 12 C 2.786583 3.554965 2.844310 2.132569 1.381329 13 H 3.293946 4.109441 2.984623 2.437437 2.113299 14 C 2.200000 2.597548 2.512577 3.382615 2.415942 15 H 2.597732 2.751220 2.645816 4.258346 3.382571 16 H 2.512638 2.645688 3.173440 3.760032 2.703967 11 12 13 14 15 11 H 0.000000 12 C 2.128565 0.000000 13 H 3.058738 1.075984 0.000000 14 C 2.704028 1.381314 2.113258 0.000000 15 H 3.760035 2.132484 2.437315 1.074247 0.000000 16 H 2.549934 2.128508 3.058672 1.072900 1.810889 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 -1.440395 -0.000437 -0.304862 2 1 0 -1.803631 -0.000586 -1.317685 3 6 0 -1.070752 1.207622 0.253676 4 1 0 -1.358531 2.128760 -0.218242 5 1 0 -0.895507 1.274698 1.310059 6 6 0 -1.069941 -1.208230 0.253688 7 1 0 -1.357456 -2.129503 -0.218087 8 1 0 -0.894740 -1.275093 1.310083 9 1 0 1.357140 2.129600 0.218216 10 6 0 1.069945 1.208269 -0.253685 11 1 0 0.894721 1.275234 -1.310055 12 6 0 1.440357 0.000418 0.304849 13 1 0 1.803543 0.000519 1.317686 14 6 0 1.070757 -1.207673 -0.253668 15 1 0 1.358967 -2.128746 0.218101 16 1 0 0.895668 -1.274699 -1.310061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619292 3.6638916 2.3301594 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7233061938 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) = -231.615185315 A.U. after 11 cycles Convg = 0.3460D-08 -V/T = 2.0022 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. 46 vectors were produced by pass 4. 4 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.46D-15 Conv= 1.00D-12. Inverted reduced A of dimension 245 with in-core refinement. Isotropic polarizability for W= 0.000000 64.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17052 -11.16987 -11.16962 -11.16937 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08957 -1.03946 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75812 -0.74721 -0.65314 -0.63692 -0.60335 Alpha occ. eigenvalues -- -0.57885 -0.52962 -0.51245 -0.50423 -0.49621 Alpha occ. eigenvalues -- -0.47971 -0.30273 -0.30056 Alpha virt. eigenvalues -- 0.15806 0.16894 0.28180 0.28801 0.31315 Alpha virt. eigenvalues -- 0.31968 0.32722 0.32983 0.37699 0.38175 Alpha virt. eigenvalues -- 0.38744 0.38750 0.41748 0.53953 0.53997 Alpha virt. eigenvalues -- 0.58237 0.58630 0.87533 0.88086 0.88577 Alpha virt. eigenvalues -- 0.93207 0.98206 0.99650 1.06222 1.07157 Alpha virt. eigenvalues -- 1.07221 1.08349 1.11642 1.13239 1.18319 Alpha virt. eigenvalues -- 1.24300 1.30015 1.30329 1.31632 1.33881 Alpha virt. eigenvalues -- 1.34740 1.38112 1.40395 1.41092 1.43298 Alpha virt. eigenvalues -- 1.46203 1.51055 1.60782 1.64798 1.65636 Alpha virt. eigenvalues -- 1.75795 1.86356 1.97260 2.23381 2.26204 Alpha virt. eigenvalues -- 2.66244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272787 0.405891 0.441315 -0.046104 -0.051662 0.441276 2 H 0.405891 0.464201 -0.040892 -0.002138 0.002194 -0.040897 3 C 0.441315 -0.040892 5.304170 0.389707 0.397109 -0.106044 4 H -0.046104 -0.002138 0.389707 0.470929 -0.023615 0.003065 5 H -0.051662 0.002194 0.397109 -0.023615 0.469686 0.000588 6 C 0.441276 -0.040897 -0.106044 0.003065 0.000588 5.304142 7 H -0.046112 -0.002139 0.003066 -0.000058 -0.000016 0.389715 8 H -0.051675 0.002195 0.000588 -0.000016 0.001813 0.397111 9 H 0.000513 -0.000007 -0.006582 -0.000047 -0.000246 0.000124 10 C -0.036296 0.000132 0.096354 -0.006581 -0.011857 -0.016862 11 H -0.003744 0.000266 -0.011854 -0.000246 0.000524 0.000322 12 C -0.038457 0.000026 -0.036286 0.000512 -0.003745 -0.036301 13 H 0.000026 0.000003 0.000132 -0.000007 0.000266 0.000131 14 C -0.036285 0.000131 -0.016854 0.000124 0.000322 0.096420 15 H 0.000512 -0.000007 0.000124 0.000000 -0.000005 -0.006575 16 H -0.003742 0.000266 0.000322 -0.000005 0.000002 -0.011854 7 8 9 10 11 12 1 C -0.046112 -0.051675 0.000513 -0.036296 -0.003744 -0.038457 2 H -0.002139 0.002195 -0.000007 0.000132 0.000266 0.000026 3 C 0.003066 0.000588 -0.006582 0.096354 -0.011854 -0.036286 4 H -0.000058 -0.000016 -0.000047 -0.006581 -0.000246 0.000512 5 H -0.000016 0.001813 -0.000246 -0.011857 0.000524 -0.003745 6 C 0.389715 0.397111 0.000124 -0.016862 0.000322 -0.036301 7 H 0.470940 -0.023615 0.000000 0.000124 -0.000005 0.000512 8 H -0.023615 0.469711 -0.000005 0.000323 0.000002 -0.003746 9 H 0.000000 -0.000005 0.470933 0.389705 -0.023618 -0.046099 10 C 0.000124 0.000323 0.389705 5.304180 0.397107 0.441331 11 H -0.000005 0.000002 -0.023618 0.397107 0.469693 -0.051664 12 C 0.000512 -0.003746 -0.046099 0.441331 -0.051664 5.272756 13 H -0.000007 0.000266 -0.002138 -0.040896 0.002195 0.405887 14 C -0.006580 -0.011857 0.003064 -0.106018 0.000588 0.441275 15 H -0.000047 -0.000245 -0.000058 0.003065 -0.000016 -0.046109 16 H -0.000246 0.000524 -0.000016 0.000587 0.001813 -0.051674 13 14 15 16 1 C 0.000026 -0.036285 0.000512 -0.003742 2 H 0.000003 0.000131 -0.000007 0.000266 3 C 0.000132 -0.016854 0.000124 0.000322 4 H -0.000007 0.000124 0.000000 -0.000005 5 H 0.000266 0.000322 -0.000005 0.000002 6 C 0.000131 0.096420 -0.006575 -0.011854 7 H -0.000007 -0.006580 -0.000047 -0.000246 8 H 0.000266 -0.011857 -0.000245 0.000524 9 H -0.002138 0.003064 -0.000058 -0.000016 10 C -0.040896 -0.106018 0.003065 0.000587 11 H 0.002195 0.000588 -0.000016 0.001813 12 C 0.405887 0.441275 -0.046109 -0.051674 13 H 0.464220 -0.040903 -0.002139 0.002196 14 C -0.040903 5.304135 0.389712 0.397105 15 H -0.002139 0.389712 0.470946 -0.023620 16 H 0.002196 0.397105 -0.023620 0.469716 Mulliken atomic charges: 1 1 C -0.248242 2 H 0.210775 3 C -0.414373 4 H 0.214480 5 H 0.218643 6 C -0.414362 7 H 0.214470 8 H 0.218628 9 H 0.214478 10 C -0.414397 11 H 0.218639 12 C -0.248220 13 H 0.210769 14 C -0.414378 15 H 0.214463 16 H 0.218627 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037467 2 H 0.000000 3 C 0.018750 4 H 0.000000 5 H 0.000000 6 C 0.018736 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.018720 11 H 0.000000 12 C -0.037450 13 H 0.000000 14 C 0.018712 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.165041 2 H 0.022992 3 C 0.067990 4 H 0.009218 5 H -0.006142 6 C 0.068004 7 H 0.009185 8 H -0.006168 9 H 0.009230 10 C 0.067873 11 H -0.006144 12 C -0.164987 13 H 0.022980 14 C 0.068014 15 H 0.009175 16 H -0.006179 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.142050 2 H 0.000000 3 C 0.071067 4 H 0.000000 5 H 0.000000 6 C 0.071021 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.070958 11 H 0.000000 12 C -0.142007 13 H 0.000000 14 C 0.071011 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.6377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9773 YY= -35.6214 ZZ= -36.6087 XY= -0.0032 XZ= 1.9063 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2415 YY= 3.1144 ZZ= 2.1271 XY= -0.0032 XZ= 1.9063 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0031 ZZZ= 0.0000 XYY= 0.0007 XXY= -0.0046 XXZ= -0.0007 XZZ= -0.0001 YZZ= 0.0006 YYZ= -0.0004 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9038 YYYY= -307.7399 ZZZZ= -87.0899 XXXY= -0.0235 XXXZ= 13.5706 YYYX= -0.0080 YYYZ= 0.0045 ZZZX= 2.5974 ZZZY= 0.0013 XXYY= -116.4118 XXZZ= -78.7506 YYZZ= -68.7598 XXYZ= 0.0016 YYXZ= 4.1315 ZZXY= -0.0010 N-N= 2.277233061938D+02 E-N=-9.937194831715D+02 KE= 2.311160168725D+02 Exact polarizability: 68.590 -0.005 74.375 1.939 0.001 51.050 Approx polarizability: 64.188 -0.006 74.055 4.847 0.002 46.318 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027134 0.000015907 -0.000010142 2 1 0.000003548 -0.000004398 -0.000000271 3 6 0.001465821 0.011136507 -0.001250671 4 1 -0.000003803 -0.000016143 -0.000002028 5 1 0.000001152 -0.000005726 0.000012569 6 6 0.001460741 0.011120498 -0.001270889 7 1 -0.000016352 0.000003733 0.000000892 8 1 -0.000009307 0.000001268 0.000003431 9 1 -0.000004176 0.000017056 -0.000003229 10 6 -0.001501842 -0.011126447 0.001234150 11 1 0.000002831 0.000005116 0.000007020 12 6 0.000032170 -0.000019154 0.000013067 13 1 0.000005062 0.000004774 -0.000004391 14 6 -0.001447566 -0.011117564 0.001265364 15 1 -0.000008151 -0.000013042 -0.000002637 16 1 -0.000007260 -0.000002383 0.000007766 ------------------------------------------------------------------- Cartesian Forces: Max 0.011136507 RMS 0.003259686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003358490 RMS 0.001071912 Search for a saddle point. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04071 0.00495 0.00957 0.01018 0.01188 Eigenvalues --- 0.01603 0.02186 0.02264 0.02539 0.02776 Eigenvalues --- 0.02886 0.03082 0.03644 0.03674 0.03781 Eigenvalues --- 0.04134 0.08748 0.11213 0.11977 0.12372 Eigenvalues --- 0.12430 0.12450 0.13201 0.13207 0.15953 Eigenvalues --- 0.15962 0.17936 0.21639 0.32389 0.36062 Eigenvalues --- 0.36466 0.36991 0.37129 0.38098 0.38808 Eigenvalues --- 0.39048 0.39456 0.39942 0.40522 0.49159 Eigenvalues --- 0.52004 0.525131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 -0.12640 0.12640 0.14060 -0.04845 R6 R7 R8 R9 R10 1 -0.14064 0.04841 -0.01257 -0.00891 0.20803 R11 R12 R13 R14 R15 1 0.37551 0.10119 0.14058 0.20806 0.10118 R16 R17 R18 R19 R20 1 -0.04847 0.01258 0.00891 -0.14059 -0.37551 R21 R22 R23 R24 R25 1 -0.20816 -0.10116 -0.20808 0.04845 -0.10116 R26 R27 R28 R29 R30 1 -0.01257 -0.00891 -0.12641 0.00000 0.12641 R31 R32 A1 A2 A3 1 0.01259 0.00892 0.01974 -0.01975 0.00001 A4 A5 A6 A7 A8 1 0.04957 0.05516 0.01057 -0.04961 -0.05519 A9 A10 A11 A12 A13 1 -0.01062 0.01057 0.04959 0.05516 0.01975 A14 A15 A16 A17 A18 1 -0.00001 -0.01974 -0.04962 -0.05519 -0.01064 D1 D2 D3 D4 D5 1 -0.16230 0.11976 -0.16526 0.11680 -0.16230 D6 D7 D8 D9 D10 1 0.11970 -0.16526 0.11674 -0.16230 -0.16529 D11 D12 D13 D14 D15 1 0.11977 0.11678 -0.16522 0.11677 -0.16229 D16 1 0.11970 RFO step: Lambda0=8.135970370D-11 Lambda=-5.14657394D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.01606854 RMS(Int)= 0.00014927 Iteration 2 RMS(Cart)= 0.00010899 RMS(Int)= 0.00010777 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 -0.00006 -0.00006 2.03326 R2 2.61029 0.00118 0.00000 0.00408 0.00405 2.61434 R3 2.61027 0.00121 0.00000 0.00409 0.00406 2.61433 R4 5.26600 -0.00166 0.00000 -0.06207 -0.06207 5.20392 R5 5.37511 -0.00033 0.00000 -0.03575 -0.03567 5.33943 R6 5.26618 -0.00166 0.00000 -0.06214 -0.06215 5.20403 R7 5.37539 -0.00033 0.00000 -0.03586 -0.03578 5.33960 R8 2.03004 0.00063 0.00000 0.00146 0.00146 2.03150 R9 2.02752 0.00071 0.00000 0.00120 0.00120 2.02872 R10 4.90818 -0.00115 0.00000 -0.07440 -0.07439 4.83379 R11 4.15740 -0.00336 0.00000 -0.09997 -0.10005 4.05735 R12 4.74803 -0.00131 0.00000 -0.06455 -0.06457 4.68346 R13 5.26608 -0.00166 0.00000 -0.06211 -0.06211 5.20396 R14 4.90822 -0.00114 0.00000 -0.07441 -0.07441 4.83381 R15 4.74796 -0.00131 0.00000 -0.06452 -0.06454 4.68342 R16 5.37510 -0.00032 0.00000 -0.03575 -0.03568 5.33942 R17 2.03001 0.00065 0.00000 0.00148 0.00148 2.03149 R18 2.02751 0.00071 0.00000 0.00121 0.00120 2.02871 R19 5.26588 -0.00165 0.00000 -0.06202 -0.06202 5.20385 R20 4.15740 -0.00336 0.00000 -0.09997 -0.10004 4.05735 R21 4.90900 -0.00117 0.00000 -0.07473 -0.07473 4.83427 R22 4.74820 -0.00131 0.00000 -0.06460 -0.06463 4.68357 R23 4.90865 -0.00115 0.00000 -0.07458 -0.07458 4.83408 R24 5.37497 -0.00032 0.00000 -0.03570 -0.03563 5.33934 R25 4.74808 -0.00131 0.00000 -0.06457 -0.06460 4.68349 R26 2.03005 0.00063 0.00000 0.00146 0.00146 2.03151 R27 2.02748 0.00072 0.00000 0.00122 0.00122 2.02869 R28 2.61033 0.00116 0.00000 0.00406 0.00403 2.61436 R29 2.03332 0.00000 0.00000 -0.00006 -0.00006 2.03326 R30 2.61031 0.00119 0.00000 0.00407 0.00404 2.61435 R31 2.03003 0.00065 0.00000 0.00147 0.00147 2.03150 R32 2.02749 0.00072 0.00000 0.00122 0.00121 2.02870 A1 2.06131 -0.00003 0.00000 0.00036 0.00030 2.06161 A2 2.06127 -0.00002 0.00000 0.00037 0.00031 2.06159 A3 2.12874 -0.00005 0.00000 -0.00634 -0.00647 2.12227 A4 2.09509 -0.00054 0.00000 -0.00560 -0.00579 2.08930 A5 2.09037 -0.00036 0.00000 -0.00426 -0.00450 2.08586 A6 2.00719 0.00003 0.00000 -0.00575 -0.00598 2.00122 A7 2.09499 -0.00053 0.00000 -0.00556 -0.00575 2.08924 A8 2.09028 -0.00035 0.00000 -0.00422 -0.00447 2.08581 A9 2.00719 0.00002 0.00000 -0.00576 -0.00598 2.00121 A10 2.00716 0.00004 0.00000 -0.00574 -0.00596 2.00120 A11 2.09512 -0.00055 0.00000 -0.00561 -0.00581 2.08931 A12 2.09035 -0.00036 0.00000 -0.00425 -0.00449 2.08585 A13 2.06127 -0.00003 0.00000 0.00037 0.00031 2.06158 A14 2.12882 -0.00006 0.00000 -0.00637 -0.00651 2.12232 A15 2.06123 -0.00002 0.00000 0.00039 0.00033 2.06156 A16 2.09501 -0.00054 0.00000 -0.00557 -0.00576 2.08925 A17 2.09027 -0.00035 0.00000 -0.00422 -0.00446 2.08581 A18 2.00714 0.00003 0.00000 -0.00574 -0.00596 2.00117 D1 0.25116 0.00104 0.00000 0.02097 0.02090 0.27206 D2 2.92651 -0.00105 0.00000 -0.01833 -0.01827 2.90825 D3 3.11902 0.00061 0.00000 -0.00251 -0.00254 3.11648 D4 -0.48882 -0.00148 0.00000 -0.04181 -0.04170 -0.53053 D5 -0.25156 -0.00103 0.00000 -0.02081 -0.02074 -0.27230 D6 -2.92643 0.00104 0.00000 0.01829 0.01822 -2.90821 D7 -3.11941 -0.00060 0.00000 0.00267 0.00270 -3.11671 D8 0.48889 0.00147 0.00000 0.04177 0.04167 0.53056 D9 0.25123 0.00104 0.00000 0.02095 0.02088 0.27210 D10 3.11907 0.00061 0.00000 -0.00254 -0.00256 3.11651 D11 2.92650 -0.00105 0.00000 -0.01832 -0.01826 2.90825 D12 -0.48884 -0.00147 0.00000 -0.04181 -0.04170 -0.53053 D13 -3.11951 -0.00060 0.00000 0.00272 0.00275 -3.11677 D14 0.48892 0.00147 0.00000 0.04177 0.04166 0.53058 D15 -0.25166 -0.00103 0.00000 -0.02077 -0.02070 -0.27236 D16 -2.92641 0.00104 0.00000 0.01828 0.01822 -2.90819 Item Value Threshold Converged? Maximum Force 0.003358 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.049208 0.001800 NO RMS Displacement 0.016080 0.001200 NO Predicted change in Energy=-1.993995D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001332 0.010113 -0.002817 2 1 0 0.001024 0.007703 1.073136 3 6 0 1.221565 0.026040 -0.654509 4 1 0 2.118106 -0.215470 -0.112689 5 1 0 1.262399 -0.187175 -1.705882 6 6 0 -1.172827 0.342722 -0.654456 7 1 0 -2.101298 0.342360 -0.112606 8 1 0 -1.267688 0.147410 -1.705817 9 1 0 2.429790 2.141656 -1.433852 10 6 0 1.501315 2.141504 -0.891987 11 1 0 1.596237 2.336797 0.159362 12 6 0 0.327121 2.474098 -1.543608 13 1 0 0.327396 2.476475 -2.619558 14 6 0 -0.893129 2.458198 -0.891934 15 1 0 -1.789597 2.699969 -1.433754 16 1 0 -0.933923 2.671498 0.159414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075955 0.000000 3 C 1.383447 2.115375 0.000000 4 H 2.131594 2.436806 1.075026 0.000000 5 H 2.128296 3.058101 1.073552 1.808673 0.000000 6 C 1.383442 2.115358 2.415244 3.381617 2.704924 7 H 2.131548 2.436747 3.381588 4.256119 3.759441 8 H 2.128255 3.058059 2.704877 3.759433 2.552114 9 H 3.533942 4.091167 2.557932 2.720048 2.619209 10 C 2.753798 3.265837 2.147055 2.557942 2.478357 11 H 2.825507 2.967216 2.478379 2.619242 3.156108 12 C 2.924278 3.610650 2.753819 3.533969 2.825501 13 H 3.610623 4.453914 3.265822 4.091162 2.967165 14 C 2.753853 3.265874 3.231670 4.101616 3.508106 15 H 3.534166 4.091346 4.101733 5.051251 4.210028 16 H 2.825596 2.967291 3.508140 4.209929 4.058961 6 7 8 9 10 6 C 0.000000 7 H 1.075017 0.000000 8 H 1.073548 1.808655 0.000000 9 H 4.101521 5.051131 4.209789 0.000000 10 C 3.231575 4.101607 3.508006 1.075027 0.000000 11 H 3.508041 4.209931 4.058864 1.808652 1.073539 12 C 2.753761 3.534019 2.825456 2.131615 1.383460 13 H 3.265761 4.091187 2.967113 2.436815 2.115371 14 C 2.147059 2.558084 2.478394 3.381666 2.415296 15 H 2.558187 2.720461 2.619535 4.256165 3.381641 16 H 2.478438 2.619474 3.156185 3.759494 2.704944 11 12 13 14 15 11 H 0.000000 12 C 2.128289 0.000000 13 H 3.058083 1.075953 0.000000 14 C 2.704978 1.383452 2.115349 0.000000 15 H 3.759493 2.131567 2.436748 1.075024 0.000000 16 H 2.552202 2.128257 3.058046 1.073542 1.808638 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 -1.431574 -0.000309 -0.297457 2 1 0 -1.802876 -0.000412 -1.307316 3 6 0 -1.043232 1.207409 0.254389 4 1 0 -1.343761 2.127792 -0.212791 5 1 0 -0.876182 1.275913 1.312649 6 6 0 -1.042668 -1.207835 0.254398 7 1 0 -1.342978 -2.128326 -0.212688 8 1 0 -0.875632 -1.276202 1.312666 9 1 0 1.342789 2.128380 0.212777 10 6 0 1.042670 1.207858 -0.254395 11 1 0 0.875627 1.276288 -1.312647 12 6 0 1.431551 0.000298 0.297450 13 1 0 1.802817 0.000373 1.307319 14 6 0 1.043237 -1.207439 -0.254388 15 1 0 1.344019 -2.127784 0.212701 16 1 0 0.876280 -1.275914 -1.312655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5689556 3.7681154 2.3709462 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 228.8580890767 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) = -231.617167328 A.U. after 9 cycles Convg = 0.9770D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044222 0.000232343 -0.000058551 2 1 0.000003795 0.000011199 0.000003731 3 6 0.001077640 0.008006802 -0.000916206 4 1 -0.000090778 0.000260409 -0.000138290 5 1 0.000024148 0.000265392 0.000163987 6 6 0.001029601 0.008004018 -0.000927977 7 1 0.000146995 0.000240399 -0.000136489 8 1 0.000042107 0.000266169 0.000158811 9 1 -0.000158004 -0.000227652 0.000135331 10 6 -0.001053428 -0.008006826 0.000906793 11 1 -0.000045621 -0.000262581 -0.000152817 12 6 -0.000011287 -0.000233765 0.000059961 13 1 0.000001026 -0.000010787 -0.000006386 14 6 -0.001067968 -0.007995667 0.000924922 15 1 0.000084686 -0.000278671 0.000135759 16 1 -0.000027136 -0.000270782 -0.000152577 ------------------------------------------------------------------- Cartesian Forces: Max 0.008006826 RMS 0.002349469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002392242 RMS 0.000764428 Search for a saddle point. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04070 0.00537 0.00957 0.01018 0.01188 Eigenvalues --- 0.01602 0.02186 0.02264 0.02538 0.02776 Eigenvalues --- 0.02886 0.03082 0.03644 0.03673 0.03780 Eigenvalues --- 0.04135 0.08747 0.11211 0.11973 0.12371 Eigenvalues --- 0.12426 0.12448 0.13199 0.13202 0.15951 Eigenvalues --- 0.15960 0.17935 0.21641 0.32387 0.36060 Eigenvalues --- 0.36462 0.36990 0.37125 0.38096 0.38808 Eigenvalues --- 0.39048 0.39456 0.39940 0.40522 0.49158 Eigenvalues --- 0.52025 0.525101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 -0.12650 0.12650 0.14084 -0.04838 R6 R7 R8 R9 R10 1 -0.14089 0.04835 -0.01232 -0.00890 0.20760 R11 R12 R13 R14 R15 1 0.37642 0.10115 0.14083 0.20762 0.10113 R16 R17 R18 R19 R20 1 -0.04840 0.01233 0.00890 -0.14083 -0.37641 R21 R22 R23 R24 R25 1 -0.20772 -0.10111 -0.20764 0.04838 -0.10112 R26 R27 R28 R29 R30 1 -0.01232 -0.00890 -0.12651 0.00000 0.12651 R31 R32 A1 A2 A3 1 0.01234 0.00890 0.01965 -0.01966 0.00001 A4 A5 A6 A7 A8 1 0.05272 0.05849 0.01432 -0.05274 -0.05850 A9 A10 A11 A12 A13 1 -0.01435 0.01432 0.05274 0.05848 0.01966 A14 A15 A16 A17 A18 1 -0.00001 -0.01965 -0.05274 -0.05850 -0.01436 D1 D2 D3 D4 D5 1 -0.16113 0.11917 -0.16435 0.11596 -0.16113 D6 D7 D8 D9 D10 1 0.11912 -0.16435 0.11590 -0.16113 -0.16437 D11 D12 D13 D14 D15 1 0.11919 0.11594 -0.16431 0.11593 -0.16112 D16 1 0.11911 RFO step: Lambda0=1.888817922D-11 Lambda=-3.34585336D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.01661643 RMS(Int)= 0.00012968 Iteration 2 RMS(Cart)= 0.00009757 RMS(Int)= 0.00008576 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03326 0.00000 0.00000 -0.00007 -0.00007 2.03319 R2 2.61434 0.00079 0.00000 0.00386 0.00382 2.61816 R3 2.61433 0.00080 0.00000 0.00386 0.00383 2.61815 R4 5.20392 -0.00119 0.00000 -0.06080 -0.06081 5.14311 R5 5.33943 -0.00033 0.00000 -0.03825 -0.03818 5.30126 R6 5.20403 -0.00119 0.00000 -0.06086 -0.06086 5.14316 R7 5.33960 -0.00033 0.00000 -0.03834 -0.03827 5.30133 R8 2.03150 0.00036 0.00000 0.00101 0.00101 2.03251 R9 2.02872 0.00040 0.00000 0.00078 0.00077 2.02949 R10 4.83379 -0.00101 0.00000 -0.07697 -0.07697 4.75682 R11 4.05735 -0.00239 0.00000 -0.09797 -0.09805 3.95929 R12 4.68346 -0.00105 0.00000 -0.06624 -0.06627 4.61719 R13 5.20396 -0.00119 0.00000 -0.06083 -0.06083 5.14313 R14 4.83381 -0.00101 0.00000 -0.07699 -0.07698 4.75683 R15 4.68342 -0.00105 0.00000 -0.06622 -0.06625 4.61717 R16 5.33942 -0.00033 0.00000 -0.03825 -0.03818 5.30125 R17 2.03149 0.00038 0.00000 0.00102 0.00102 2.03250 R18 2.02871 0.00040 0.00000 0.00078 0.00078 2.02949 R19 5.20385 -0.00118 0.00000 -0.06077 -0.06077 5.14308 R20 4.05735 -0.00239 0.00000 -0.09797 -0.09805 3.95930 R21 4.83427 -0.00103 0.00000 -0.07722 -0.07722 4.75706 R22 4.68357 -0.00104 0.00000 -0.06629 -0.06632 4.61725 R23 4.83408 -0.00102 0.00000 -0.07712 -0.07711 4.75697 R24 5.33934 -0.00032 0.00000 -0.03821 -0.03814 5.30120 R25 4.68349 -0.00105 0.00000 -0.06626 -0.06629 4.61720 R26 2.03151 0.00036 0.00000 0.00101 0.00101 2.03251 R27 2.02869 0.00041 0.00000 0.00079 0.00079 2.02948 R28 2.61436 0.00077 0.00000 0.00384 0.00381 2.61817 R29 2.03326 0.00001 0.00000 -0.00007 -0.00007 2.03319 R30 2.61435 0.00079 0.00000 0.00385 0.00382 2.61816 R31 2.03150 0.00038 0.00000 0.00101 0.00101 2.03251 R32 2.02870 0.00041 0.00000 0.00079 0.00078 2.02948 A1 2.06161 0.00000 0.00000 0.00046 0.00040 2.06201 A2 2.06159 0.00000 0.00000 0.00047 0.00042 2.06200 A3 2.12227 -0.00009 0.00000 -0.00695 -0.00709 2.11518 A4 2.08930 -0.00034 0.00000 -0.00486 -0.00500 2.08429 A5 2.08586 -0.00023 0.00000 -0.00421 -0.00439 2.08147 A6 2.00122 -0.00003 0.00000 -0.00562 -0.00578 1.99544 A7 2.08924 -0.00034 0.00000 -0.00483 -0.00497 2.08427 A8 2.08581 -0.00023 0.00000 -0.00418 -0.00437 2.08144 A9 2.00121 -0.00004 0.00000 -0.00562 -0.00578 1.99543 A10 2.00120 -0.00003 0.00000 -0.00561 -0.00577 1.99543 A11 2.08931 -0.00035 0.00000 -0.00487 -0.00501 2.08430 A12 2.08585 -0.00023 0.00000 -0.00420 -0.00439 2.08147 A13 2.06158 0.00000 0.00000 0.00047 0.00041 2.06200 A14 2.12232 -0.00009 0.00000 -0.00698 -0.00711 2.11521 A15 2.06156 0.00000 0.00000 0.00048 0.00043 2.06199 A16 2.08925 -0.00034 0.00000 -0.00484 -0.00498 2.08427 A17 2.08581 -0.00023 0.00000 -0.00418 -0.00436 2.08144 A18 2.00117 -0.00004 0.00000 -0.00560 -0.00577 1.99541 D1 0.27206 0.00068 0.00000 0.01820 0.01814 0.29021 D2 2.90825 -0.00067 0.00000 -0.01570 -0.01565 2.89260 D3 3.11648 0.00034 0.00000 -0.00479 -0.00480 3.11168 D4 -0.53053 -0.00101 0.00000 -0.03869 -0.03859 -0.56912 D5 -0.27230 -0.00068 0.00000 -0.01808 -0.01802 -0.29032 D6 -2.90821 0.00067 0.00000 0.01568 0.01562 -2.89259 D7 -3.11671 -0.00034 0.00000 0.00491 0.00492 -3.11179 D8 0.53056 0.00101 0.00000 0.03867 0.03857 0.56913 D9 0.27210 0.00068 0.00000 0.01819 0.01812 0.29023 D10 3.11651 0.00035 0.00000 -0.00480 -0.00482 3.11169 D11 2.90825 -0.00067 0.00000 -0.01570 -0.01565 2.89260 D12 -0.53053 -0.00101 0.00000 -0.03869 -0.03859 -0.56912 D13 -3.11677 -0.00034 0.00000 0.00494 0.00495 -3.11181 D14 0.53058 0.00100 0.00000 0.03866 0.03856 0.56914 D15 -0.27236 -0.00068 0.00000 -0.01805 -0.01799 -0.29035 D16 -2.90819 0.00067 0.00000 0.01567 0.01562 -2.89258 Item Value Threshold Converged? Maximum Force 0.002392 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.048316 0.001800 NO RMS Displacement 0.016635 0.001200 NO Predicted change in Energy=-1.401792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002637 0.020021 -0.005432 2 1 0 0.002062 0.015537 1.070478 3 6 0 1.224298 0.051607 -0.658176 4 1 0 2.119395 -0.197642 -0.116418 5 1 0 1.264831 -0.174032 -1.707383 6 6 0 -1.168835 0.368109 -0.658122 7 1 0 -2.097928 0.360004 -0.116331 8 1 0 -1.266656 0.160752 -1.707323 9 1 0 2.426412 2.124121 -1.430127 10 6 0 1.497320 2.116122 -0.888323 11 1 0 1.595174 2.323474 0.160870 12 6 0 0.325828 2.464205 -1.541001 13 1 0 0.326385 2.468669 -2.616910 14 6 0 -0.895840 2.432632 -0.888266 15 1 0 -1.790903 2.682008 -1.430022 16 1 0 -0.936355 2.658312 0.160929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075919 0.000000 3 C 1.385470 2.117405 0.000000 4 H 2.130812 2.436651 1.075559 0.000000 5 H 2.127775 3.057292 1.073961 1.806103 0.000000 6 C 1.385467 2.117396 2.413972 3.380233 2.705106 7 H 2.130789 2.436623 3.380220 4.254032 3.758296 8 H 2.127755 3.057271 2.705082 3.758293 2.553528 9 H 3.511649 4.071440 2.517201 2.685270 2.589913 10 C 2.721619 3.238078 2.095168 2.517204 2.443300 11 H 2.805304 2.948214 2.443310 2.589927 3.136405 12 C 2.904559 3.594527 2.721627 3.511659 2.805299 13 H 3.594511 4.440706 3.238067 4.071432 2.948184 14 C 2.721645 3.238094 3.196436 4.075013 3.483411 15 H 3.511754 4.071522 4.075069 5.030742 4.191825 16 H 2.805345 2.948247 3.483426 4.191777 4.044500 6 7 8 9 10 6 C 0.000000 7 H 1.075554 0.000000 8 H 1.073959 1.806093 0.000000 9 H 4.074969 5.030688 4.191706 0.000000 10 C 3.196392 4.075013 3.483359 1.075559 0.000000 11 H 3.483382 4.191785 4.044451 1.806092 1.073954 12 C 2.721601 3.511687 2.805274 2.130822 1.385476 13 H 3.238038 4.071445 2.948153 2.436654 2.117402 14 C 2.095173 2.517279 2.443317 3.380258 2.413999 15 H 2.517325 2.685471 2.590070 4.254054 3.380247 16 H 2.443342 2.590048 3.136442 3.758326 2.705119 11 12 13 14 15 11 H 0.000000 12 C 2.127772 0.000000 13 H 3.057282 1.075918 0.000000 14 C 2.705134 1.385471 2.117391 0.000000 15 H 3.758325 2.130798 2.436621 1.075559 0.000000 16 H 2.553577 2.127757 3.057265 1.073957 1.806084 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 -1.423103 -0.000186 -0.289675 2 1 0 -1.802557 -0.000248 -1.296460 3 6 0 -1.016171 1.206859 0.255279 4 1 0 -1.326834 2.126853 -0.207242 5 1 0 -0.854942 1.276675 1.314771 6 6 0 -1.015837 -1.207113 0.255285 7 1 0 -1.326349 -2.127179 -0.207185 8 1 0 -0.854605 -1.276853 1.314779 9 1 0 1.326255 2.127204 0.207237 10 6 0 1.015837 1.207125 -0.255281 11 1 0 0.854607 1.276900 -1.314769 12 6 0 1.423091 0.000180 0.289671 13 1 0 1.802525 0.000226 1.296463 14 6 0 1.016175 -1.206874 -0.255280 15 1 0 1.326959 -2.126850 0.207194 16 1 0 0.854990 -1.276677 -1.314775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5779823 3.8751750 2.4123428 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 230.0418068088 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) = -231.618534935 A.U. after 10 cycles Convg = 0.2175D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022609 0.000123564 0.000139975 2 1 0.000002904 0.000013377 0.000009072 3 6 0.000827327 0.004908460 -0.000661477 4 1 -0.000110639 0.000275906 -0.000159014 5 1 0.000034395 0.000266930 0.000186510 6 6 0.000471577 0.004950627 -0.000667298 7 1 0.000174659 0.000244226 -0.000157950 8 1 0.000034604 0.000268376 0.000183956 9 1 -0.000179889 -0.000237624 0.000157569 10 6 -0.000483680 -0.004952304 0.000656659 11 1 -0.000036192 -0.000266617 -0.000180789 12 6 -0.000006880 -0.000124375 -0.000139403 13 1 -0.000000544 -0.000013046 -0.000010396 14 6 -0.000822799 -0.004902237 0.000665687 15 1 0.000108102 -0.000285379 0.000157789 16 1 -0.000035552 -0.000269885 -0.000180890 ------------------------------------------------------------------- Cartesian Forces: Max 0.004952304 RMS 0.001455531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001488535 RMS 0.000479264 Search for a saddle point. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04069 0.00634 0.00957 0.01018 0.01188 Eigenvalues --- 0.01600 0.02185 0.02264 0.02537 0.02775 Eigenvalues --- 0.02884 0.03081 0.03644 0.03670 0.03779 Eigenvalues --- 0.04137 0.08741 0.11204 0.11961 0.12367 Eigenvalues --- 0.12418 0.12443 0.13187 0.13194 0.15945 Eigenvalues --- 0.15955 0.17933 0.21645 0.32381 0.36055 Eigenvalues --- 0.36452 0.36990 0.37114 0.38091 0.38807 Eigenvalues --- 0.39048 0.39454 0.39933 0.40519 0.49154 Eigenvalues --- 0.52069 0.525021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 -0.12656 0.12656 0.14110 -0.04833 R6 R7 R8 R9 R10 1 -0.14114 0.04830 -0.01208 -0.00887 0.20720 R11 R12 R13 R14 R15 1 0.37729 0.10111 0.14108 0.20723 0.10110 R16 R17 R18 R19 R20 1 -0.04834 0.01209 0.00887 -0.14108 -0.37727 R21 R22 R23 R24 R25 1 -0.20731 -0.10107 -0.20723 0.04834 -0.10107 R26 R27 R28 R29 R30 1 -0.01208 -0.00887 -0.12657 0.00000 0.12657 R31 R32 A1 A2 A3 1 0.01210 0.00887 0.01957 -0.01957 0.00001 A4 A5 A6 A7 A8 1 0.05541 0.06137 0.01759 -0.05541 -0.06136 A9 A10 A11 A12 A13 1 -0.01760 0.01759 0.05543 0.06136 0.01957 A14 A15 A16 A17 A18 1 -0.00001 -0.01957 -0.05541 -0.06136 -0.01761 D1 D2 D3 D4 D5 1 -0.16002 0.11860 -0.16349 0.11513 -0.16003 D6 D7 D8 D9 D10 1 0.11855 -0.16350 0.11508 -0.16002 -0.16352 D11 D12 D13 D14 D15 1 0.11862 0.11512 -0.16346 0.11510 -0.16001 D16 1 0.11855 RFO step: Lambda0=1.380388859D-13 Lambda=-1.49460506D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.702 Iteration 1 RMS(Cart)= 0.01692156 RMS(Int)= 0.00012852 Iteration 2 RMS(Cart)= 0.00009932 RMS(Int)= 0.00007920 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03319 0.00001 0.00000 -0.00008 -0.00008 2.03311 R2 2.61816 0.00060 0.00000 0.00430 0.00427 2.62243 R3 2.61815 0.00061 0.00000 0.00431 0.00427 2.62242 R4 5.14311 -0.00068 0.00000 -0.05928 -0.05929 5.08383 R5 5.30126 -0.00022 0.00000 -0.03860 -0.03852 5.26274 R6 5.14316 -0.00068 0.00000 -0.05932 -0.05932 5.08384 R7 5.30133 -0.00022 0.00000 -0.03866 -0.03858 5.26275 R8 2.03251 0.00018 0.00000 0.00068 0.00068 2.03319 R9 2.02949 0.00018 0.00000 0.00047 0.00046 2.02995 R10 4.75682 -0.00073 0.00000 -0.07855 -0.07855 4.67827 R11 3.95929 -0.00149 0.00000 -0.09717 -0.09726 3.86203 R12 4.61719 -0.00069 0.00000 -0.06712 -0.06715 4.55004 R13 5.14313 -0.00068 0.00000 -0.05929 -0.05930 5.08383 R14 4.75683 -0.00072 0.00000 -0.07856 -0.07856 4.67827 R15 4.61717 -0.00069 0.00000 -0.06710 -0.06713 4.55003 R16 5.30125 -0.00022 0.00000 -0.03859 -0.03851 5.26274 R17 2.03250 0.00018 0.00000 0.00069 0.00069 2.03319 R18 2.02949 0.00018 0.00000 0.00047 0.00046 2.02995 R19 5.14308 -0.00068 0.00000 -0.05926 -0.05926 5.08382 R20 3.95930 -0.00149 0.00000 -0.09718 -0.09726 3.86204 R21 4.75706 -0.00073 0.00000 -0.07873 -0.07872 4.67833 R22 4.61725 -0.00069 0.00000 -0.06716 -0.06719 4.55005 R23 4.75697 -0.00073 0.00000 -0.07866 -0.07866 4.67831 R24 5.30120 -0.00021 0.00000 -0.03856 -0.03848 5.26272 R25 4.61720 -0.00069 0.00000 -0.06713 -0.06716 4.55004 R26 2.03251 0.00018 0.00000 0.00068 0.00068 2.03319 R27 2.02948 0.00019 0.00000 0.00047 0.00047 2.02995 R28 2.61817 0.00059 0.00000 0.00430 0.00426 2.62243 R29 2.03319 0.00001 0.00000 -0.00008 -0.00008 2.03311 R30 2.61816 0.00060 0.00000 0.00430 0.00426 2.62243 R31 2.03251 0.00018 0.00000 0.00068 0.00068 2.03319 R32 2.02948 0.00018 0.00000 0.00047 0.00046 2.02995 A1 2.06201 0.00002 0.00000 0.00058 0.00052 2.06253 A2 2.06200 0.00002 0.00000 0.00058 0.00052 2.06252 A3 2.11518 -0.00010 0.00000 -0.00779 -0.00793 2.10725 A4 2.08429 -0.00020 0.00000 -0.00461 -0.00473 2.07956 A5 2.08147 -0.00013 0.00000 -0.00431 -0.00447 2.07700 A6 1.99544 -0.00005 0.00000 -0.00572 -0.00586 1.98958 A7 2.08427 -0.00019 0.00000 -0.00459 -0.00471 2.07956 A8 2.08144 -0.00013 0.00000 -0.00429 -0.00445 2.07699 A9 1.99543 -0.00005 0.00000 -0.00571 -0.00585 1.98957 A10 1.99543 -0.00005 0.00000 -0.00571 -0.00585 1.98957 A11 2.08430 -0.00020 0.00000 -0.00461 -0.00473 2.07957 A12 2.08147 -0.00013 0.00000 -0.00430 -0.00447 2.07700 A13 2.06200 0.00002 0.00000 0.00058 0.00052 2.06252 A14 2.11521 -0.00010 0.00000 -0.00781 -0.00795 2.10726 A15 2.06199 0.00002 0.00000 0.00059 0.00053 2.06252 A16 2.08427 -0.00020 0.00000 -0.00459 -0.00471 2.07956 A17 2.08144 -0.00013 0.00000 -0.00429 -0.00445 2.07699 A18 1.99541 -0.00005 0.00000 -0.00570 -0.00584 1.98957 D1 0.29021 0.00040 0.00000 0.01700 0.01694 0.30715 D2 2.89260 -0.00038 0.00000 -0.01449 -0.01444 2.87816 D3 3.11168 0.00020 0.00000 -0.00627 -0.00627 3.10540 D4 -0.56912 -0.00058 0.00000 -0.03776 -0.03766 -0.60677 D5 -0.29032 -0.00040 0.00000 -0.01692 -0.01686 -0.30718 D6 -2.89259 0.00038 0.00000 0.01448 0.01443 -2.87816 D7 -3.11179 -0.00020 0.00000 0.00635 0.00636 -3.10543 D8 0.56913 0.00058 0.00000 0.03775 0.03765 0.60677 D9 0.29023 0.00040 0.00000 0.01699 0.01692 0.30715 D10 3.11169 0.00020 0.00000 -0.00628 -0.00629 3.10540 D11 2.89260 -0.00038 0.00000 -0.01450 -0.01444 2.87816 D12 -0.56912 -0.00058 0.00000 -0.03776 -0.03766 -0.60678 D13 -3.11181 -0.00020 0.00000 0.00637 0.00638 -3.10544 D14 0.56914 0.00058 0.00000 0.03774 0.03764 0.60678 D15 -0.29035 -0.00039 0.00000 -0.01690 -0.01684 -0.30718 D16 -2.89258 0.00038 0.00000 0.01448 0.01442 -2.87815 Item Value Threshold Converged? Maximum Force 0.001489 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.047964 0.001800 NO RMS Displacement 0.016944 0.001200 NO Predicted change in Energy=-7.480022D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003874 0.029390 -0.007727 2 1 0 0.003049 0.022979 1.068128 3 6 0 1.226900 0.076988 -0.661738 4 1 0 2.120949 -0.178543 -0.120462 5 1 0 1.267266 -0.160165 -1.708658 6 6 0 -1.164761 0.393288 -0.661682 7 1 0 -2.094475 0.378921 -0.120367 8 1 0 -1.265429 0.174786 -1.708599 9 1 0 2.422954 2.105285 -1.426084 10 6 0 1.493241 2.090948 -0.884763 11 1 0 1.593922 2.309450 0.162151 12 6 0 0.324600 2.454845 -1.538714 13 1 0 0.325419 2.461250 -2.614569 14 6 0 -0.898428 2.407251 -0.884705 15 1 0 -1.792468 2.662814 -1.425980 16 1 0 -0.938790 2.644412 0.162212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075875 0.000000 3 C 1.387728 2.119709 0.000000 4 H 2.130248 2.436978 1.075918 0.000000 5 H 2.127265 3.056523 1.074204 1.803186 0.000000 6 C 1.387726 2.119705 2.412486 3.378728 2.705037 7 H 2.130241 2.436970 3.378725 4.252125 3.756939 8 H 2.127260 3.056517 2.705030 3.756938 2.554748 9 H 3.488986 4.051300 2.475634 2.647967 2.558852 10 C 2.690247 3.211067 2.043701 2.475634 2.407774 11 H 2.784921 2.929099 2.407776 2.558855 3.115386 12 C 2.886107 3.579523 2.690249 3.488989 2.784920 13 H 3.579519 4.428469 3.211063 4.051297 2.929089 14 C 2.690253 3.211070 3.161781 4.048091 3.458432 15 H 3.489013 4.051319 4.048105 5.009244 4.172660 16 H 2.784930 2.929105 3.458435 4.172647 4.028957 6 7 8 9 10 6 C 0.000000 7 H 1.075917 0.000000 8 H 1.074203 1.803183 0.000000 9 H 4.048079 5.009231 4.172627 0.000000 10 C 3.161770 4.048092 3.458416 1.075918 0.000000 11 H 3.458426 4.172652 4.028943 1.803183 1.074202 12 C 2.690242 3.488996 2.784910 2.130251 1.387730 13 H 3.211054 4.051299 2.929077 2.436978 2.119707 14 C 2.043703 2.475654 2.407777 3.378735 2.412494 15 H 2.475666 2.648019 2.558892 4.252132 3.378733 16 H 2.407784 2.558888 3.115394 3.756949 2.705043 11 12 13 14 15 11 H 0.000000 12 C 2.127265 0.000000 13 H 3.056520 1.075875 0.000000 14 C 2.705047 1.387728 2.119703 0.000000 15 H 3.756949 2.130244 2.436969 1.075918 0.000000 16 H 2.554766 2.127261 3.056515 1.074202 1.803181 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 -1.415345 -0.000067 -0.281437 2 1 0 -1.803268 -0.000089 -1.284942 3 6 0 -0.989246 1.206198 0.256293 4 1 0 -1.308671 2.126004 -0.201446 5 1 0 -0.832489 1.277342 1.316613 6 6 0 -0.989129 -1.206288 0.256295 7 1 0 -1.308491 -2.126121 -0.201428 8 1 0 -0.832366 -1.277406 1.316616 9 1 0 1.308466 2.126128 0.201445 10 6 0 0.989129 1.206292 -0.256293 11 1 0 0.832369 1.277422 -1.316612 12 6 0 1.415342 0.000064 0.281435 13 1 0 1.803259 0.000081 1.284942 14 6 0 0.989247 -1.206202 -0.256294 15 1 0 1.308703 -2.126004 0.201432 16 1 0 0.832500 -1.277343 -1.316615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5877915 3.9847266 2.4538425 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 231.2482872239 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) = -231.619242515 A.U. after 10 cycles Convg = 0.2341D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010165 -0.000090650 0.000298934 2 1 0.000001101 0.000005804 0.000010455 3 6 0.000501539 0.001628177 -0.000355489 4 1 -0.000077023 0.000094516 -0.000090208 5 1 0.000026132 0.000073032 0.000108579 6 6 -0.000062689 0.001701205 -0.000357281 7 1 0.000097868 0.000073127 -0.000089818 8 1 -0.000006644 0.000077702 0.000107887 9 1 -0.000099337 -0.000071234 0.000089791 10 6 0.000058941 -0.001701877 0.000354033 11 1 0.000006231 -0.000077214 -0.000106832 12 6 0.000014766 0.000090192 -0.000298781 13 1 -0.000000411 -0.000005652 -0.000010871 14 6 -0.000500453 -0.001626124 0.000356731 15 1 0.000076483 -0.000097166 0.000089858 16 1 -0.000026339 -0.000073837 -0.000106989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001701877 RMS 0.000509498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000535384 RMS 0.000182843 Search for a saddle point. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04066 0.00750 0.00957 0.01018 0.01188 Eigenvalues --- 0.01598 0.02184 0.02264 0.02536 0.02774 Eigenvalues --- 0.02882 0.03080 0.03644 0.03666 0.03778 Eigenvalues --- 0.04136 0.08733 0.11192 0.11942 0.12362 Eigenvalues --- 0.12405 0.12435 0.13162 0.13186 0.15935 Eigenvalues --- 0.15946 0.17928 0.21645 0.32372 0.36047 Eigenvalues --- 0.36437 0.36993 0.37096 0.38085 0.38805 Eigenvalues --- 0.39048 0.39450 0.39923 0.40515 0.49146 Eigenvalues --- 0.52116 0.524901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 -0.12661 0.12661 0.14138 -0.04828 R6 R7 R8 R9 R10 1 -0.14142 0.04826 -0.01183 -0.00883 0.20680 R11 R12 R13 R14 R15 1 0.37814 0.10108 0.14137 0.20683 0.10107 R16 R17 R18 R19 R20 1 -0.04829 0.01184 0.00884 -0.14136 -0.37812 R21 R22 R23 R24 R25 1 -0.20690 -0.10104 -0.20682 0.04829 -0.10104 R26 R27 R28 R29 R30 1 -0.01183 -0.00883 -0.12662 0.00000 0.12662 R31 R32 A1 A2 A3 1 0.01185 0.00883 0.01948 -0.01949 0.00001 A4 A5 A6 A7 A8 1 0.05789 0.06405 0.02066 -0.05788 -0.06404 A9 A10 A11 A12 A13 1 -0.02066 0.02065 0.05790 0.06405 0.01949 A14 A15 A16 A17 A18 1 -0.00001 -0.01948 -0.05788 -0.06404 -0.02066 D1 D2 D3 D4 D5 1 -0.15891 0.11803 -0.16264 0.11430 -0.15891 D6 D7 D8 D9 D10 1 0.11798 -0.16264 0.11425 -0.15891 -0.16266 D11 D12 D13 D14 D15 1 0.11804 0.11429 -0.16261 0.11427 -0.15890 D16 1 0.11797 RFO step: Lambda0=1.189708054D-13 Lambda=-1.71522315D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00816307 RMS(Int)= 0.00003439 Iteration 2 RMS(Cart)= 0.00002676 RMS(Int)= 0.00002132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 0.00001 0.00000 -0.00005 -0.00005 2.03306 R2 2.62243 0.00040 0.00000 0.00278 0.00277 2.62520 R3 2.62242 0.00040 0.00000 0.00279 0.00277 2.62520 R4 5.08383 -0.00018 0.00000 -0.02810 -0.02810 5.05573 R5 5.26274 -0.00004 0.00000 -0.01738 -0.01736 5.24538 R6 5.08384 -0.00018 0.00000 -0.02811 -0.02811 5.05573 R7 5.26275 -0.00004 0.00000 -0.01740 -0.01738 5.24537 R8 2.03319 0.00003 0.00000 0.00017 0.00017 2.03336 R9 2.02995 0.00001 0.00000 0.00008 0.00008 2.03003 R10 4.67827 -0.00028 0.00000 -0.03836 -0.03836 4.63991 R11 3.86203 -0.00054 0.00000 -0.04767 -0.04769 3.81434 R12 4.55004 -0.00023 0.00000 -0.03226 -0.03227 4.51777 R13 5.08383 -0.00018 0.00000 -0.02810 -0.02810 5.05573 R14 4.67827 -0.00028 0.00000 -0.03836 -0.03836 4.63991 R15 4.55003 -0.00023 0.00000 -0.03226 -0.03227 4.51777 R16 5.26274 -0.00004 0.00000 -0.01738 -0.01736 5.24538 R17 2.03319 0.00003 0.00000 0.00017 0.00017 2.03336 R18 2.02995 0.00001 0.00000 0.00008 0.00008 2.03003 R19 5.08382 -0.00017 0.00000 -0.02809 -0.02809 5.05573 R20 3.86204 -0.00054 0.00000 -0.04768 -0.04770 3.81434 R21 4.67833 -0.00028 0.00000 -0.03842 -0.03842 4.63991 R22 4.55005 -0.00023 0.00000 -0.03228 -0.03229 4.51776 R23 4.67831 -0.00028 0.00000 -0.03840 -0.03840 4.63991 R24 5.26272 -0.00003 0.00000 -0.01736 -0.01734 5.24538 R25 4.55004 -0.00023 0.00000 -0.03227 -0.03227 4.51777 R26 2.03319 0.00003 0.00000 0.00017 0.00017 2.03336 R27 2.02995 0.00001 0.00000 0.00008 0.00008 2.03003 R28 2.62243 0.00040 0.00000 0.00278 0.00277 2.62520 R29 2.03311 0.00001 0.00000 -0.00005 -0.00005 2.03306 R30 2.62243 0.00040 0.00000 0.00278 0.00277 2.62520 R31 2.03319 0.00003 0.00000 0.00017 0.00017 2.03336 R32 2.02995 0.00001 0.00000 0.00008 0.00008 2.03003 A1 2.06253 0.00002 0.00000 0.00031 0.00030 2.06283 A2 2.06252 0.00002 0.00000 0.00032 0.00030 2.06283 A3 2.10725 -0.00005 0.00000 -0.00432 -0.00435 2.10290 A4 2.07956 -0.00008 0.00000 -0.00254 -0.00257 2.07700 A5 2.07700 -0.00004 0.00000 -0.00234 -0.00239 2.07461 A6 1.98958 -0.00002 0.00000 -0.00313 -0.00316 1.98641 A7 2.07956 -0.00007 0.00000 -0.00253 -0.00256 2.07700 A8 2.07699 -0.00004 0.00000 -0.00234 -0.00238 2.07461 A9 1.98957 -0.00002 0.00000 -0.00312 -0.00316 1.98641 A10 1.98957 -0.00002 0.00000 -0.00312 -0.00316 1.98641 A11 2.07957 -0.00008 0.00000 -0.00254 -0.00257 2.07700 A12 2.07700 -0.00004 0.00000 -0.00234 -0.00239 2.07461 A13 2.06252 0.00002 0.00000 0.00032 0.00030 2.06283 A14 2.10726 -0.00005 0.00000 -0.00432 -0.00436 2.10290 A15 2.06252 0.00002 0.00000 0.00032 0.00031 2.06283 A16 2.07956 -0.00008 0.00000 -0.00253 -0.00256 2.07700 A17 2.07699 -0.00004 0.00000 -0.00234 -0.00238 2.07461 A18 1.98957 -0.00002 0.00000 -0.00312 -0.00316 1.98641 D1 0.30715 0.00014 0.00000 0.00878 0.00876 0.31591 D2 2.87816 -0.00014 0.00000 -0.00740 -0.00739 2.87077 D3 3.10540 0.00012 0.00000 -0.00314 -0.00314 3.10226 D4 -0.60677 -0.00016 0.00000 -0.01932 -0.01929 -0.62606 D5 -0.30718 -0.00014 0.00000 -0.00874 -0.00873 -0.31591 D6 -2.87816 0.00014 0.00000 0.00740 0.00738 -2.87077 D7 -3.10543 -0.00012 0.00000 0.00318 0.00318 -3.10226 D8 0.60677 0.00016 0.00000 0.01932 0.01929 0.62606 D9 0.30715 0.00014 0.00000 0.00877 0.00875 0.31591 D10 3.10540 0.00012 0.00000 -0.00315 -0.00315 3.10226 D11 2.87816 -0.00014 0.00000 -0.00740 -0.00739 2.87077 D12 -0.60678 -0.00016 0.00000 -0.01932 -0.01929 -0.62607 D13 -3.10544 -0.00012 0.00000 0.00318 0.00318 -3.10225 D14 0.60678 0.00016 0.00000 0.01931 0.01928 0.62606 D15 -0.30718 -0.00014 0.00000 -0.00874 -0.00872 -0.31591 D16 -2.87815 0.00014 0.00000 0.00740 0.00738 -2.87077 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.023478 0.001800 NO RMS Displacement 0.008168 0.001200 NO Predicted change in Energy=-8.758078D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004423 0.033546 -0.008676 2 1 0 0.003484 0.026253 1.067147 3 6 0 1.228317 0.089410 -0.663523 4 1 0 2.121745 -0.169316 -0.122557 5 1 0 1.268629 -0.153751 -1.709108 6 6 0 -1.162904 0.405650 -0.663466 7 1 0 -2.092848 0.388067 -0.122457 8 1 0 -1.265089 0.181335 -1.709047 9 1 0 2.421326 2.096172 -1.423989 10 6 0 1.491382 2.078587 -0.882979 11 1 0 1.593568 2.302903 0.162602 12 6 0 0.324055 2.450692 -1.537768 13 1 0 0.324994 2.457985 -2.613592 14 6 0 -0.899839 2.394827 -0.882922 15 1 0 -1.793267 2.653551 -1.423887 16 1 0 -0.940151 2.637987 0.162663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389195 2.121185 0.000000 4 H 2.130064 2.437350 1.076009 0.000000 5 H 2.127149 3.056237 1.074244 1.801442 0.000000 6 C 1.389195 2.121184 2.412042 3.378178 2.705300 7 H 2.130065 2.437350 3.378178 4.251290 3.756401 8 H 2.127149 3.056237 2.705300 3.756401 2.555779 9 H 3.478355 4.041817 2.455335 2.629811 2.544043 10 C 2.675378 3.198267 2.018462 2.455335 2.390699 11 H 2.775734 2.920566 2.390699 2.544043 3.105484 12 C 2.877999 3.572990 2.675378 3.478355 2.775734 13 H 3.572990 4.423181 3.198267 4.041817 2.920566 14 C 2.675377 3.198266 3.145176 4.035214 3.446750 15 H 3.478353 4.041815 4.035214 4.998936 4.163833 16 H 2.775732 2.920564 3.446750 4.163834 4.021944 6 7 8 9 10 6 C 0.000000 7 H 1.076009 0.000000 8 H 1.074244 1.801442 0.000000 9 H 4.035215 4.998937 4.163834 0.000000 10 C 3.145177 4.035214 3.446750 1.076009 0.000000 11 H 3.446751 4.163834 4.021945 1.801442 1.074244 12 C 2.675378 3.478354 2.775733 2.130064 1.389195 13 H 3.198267 4.041815 2.920565 2.437349 2.121185 14 C 2.018462 2.455333 2.390698 3.378178 2.412042 15 H 2.455333 2.629808 2.544041 4.251290 3.378178 16 H 2.390698 2.544041 3.105484 3.756402 2.705300 11 12 13 14 15 11 H 0.000000 12 C 2.127149 0.000000 13 H 3.056237 1.075849 0.000000 14 C 2.705300 1.389195 2.121184 0.000000 15 H 3.756402 2.130065 2.437350 1.076009 0.000000 16 H 2.555780 2.127149 3.056237 1.074244 1.801442 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 -1.412028 0.000004 -0.277304 2 1 0 -1.804134 0.000005 -1.279153 3 6 0 -0.976009 1.206024 0.256800 4 1 0 -1.299844 2.125649 -0.198411 5 1 0 -0.821740 1.277892 1.317477 6 6 0 -0.976017 -1.206018 0.256800 7 1 0 -1.299855 -2.125641 -0.198411 8 1 0 -0.821747 -1.277887 1.317477 9 1 0 1.299856 2.125641 0.198411 10 6 0 0.976017 1.206018 -0.256800 11 1 0 0.821747 1.277888 -1.317477 12 6 0 1.412028 -0.000004 0.277303 13 1 0 1.804134 -0.000006 1.279153 14 6 0 0.976009 -1.206024 -0.256800 15 1 0 1.299841 -2.125649 0.198412 16 1 0 0.821738 -1.277892 -1.317477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918375 4.0386425 2.4736824 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 231.8245109009 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) = -231.619321688 A.U. after 9 cycles Convg = 0.6391D-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 -0.000011263 -0.000085376 0.000151598 2 1 -0.000000296 -0.000002238 0.000004496 3 6 0.000112720 -0.000125345 -0.000052519 4 1 -0.000006809 -0.000028807 -0.000006591 5 1 0.000008295 -0.000034720 0.000000012 6 6 -0.000141436 -0.000091715 -0.000052523 7 1 -0.000000919 -0.000029696 -0.000006550 8 1 -0.000017007 -0.000031395 0.000000024 9 1 0.000000914 0.000029595 0.000006602 10 6 0.000141340 0.000091737 0.000052489 11 1 0.000017034 0.000031384 -0.000000001 12 6 0.000011306 0.000085272 -0.000151573 13 1 0.000000295 0.000002249 -0.000004506 14 6 -0.000112770 0.000125300 0.000052484 15 1 0.000006851 0.000028969 0.000006574 16 1 -0.000008255 0.000034786 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151598 RMS 0.000063621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114823 RMS 0.000034717 Search for a saddle point. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04065 0.00847 0.00957 0.01018 0.01188 Eigenvalues --- 0.01597 0.02184 0.02264 0.02535 0.02773 Eigenvalues --- 0.02881 0.03079 0.03644 0.03663 0.03777 Eigenvalues --- 0.04136 0.08728 0.11183 0.11930 0.12358 Eigenvalues --- 0.12396 0.12430 0.13146 0.13181 0.15928 Eigenvalues --- 0.15940 0.17925 0.21644 0.32366 0.36042 Eigenvalues --- 0.36427 0.36997 0.37084 0.38080 0.38803 Eigenvalues --- 0.39048 0.39447 0.39917 0.40512 0.49141 Eigenvalues --- 0.52167 0.524811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 -0.12663 0.12664 0.14155 -0.04825 R6 R7 R8 R9 R10 1 -0.14159 0.04823 -0.01169 -0.00882 0.20659 R11 R12 R13 R14 R15 1 0.37855 0.10108 0.14154 0.20661 0.10107 R16 R17 R18 R19 R20 1 -0.04826 0.01170 0.00882 -0.14153 -0.37853 R21 R22 R23 R24 R25 1 -0.20669 -0.10103 -0.20661 0.04826 -0.10104 R26 R27 R28 R29 R30 1 -0.01169 -0.00881 -0.12665 0.00000 0.12664 R31 R32 A1 A2 A3 1 0.01171 0.00882 0.01943 -0.01944 0.00000 A4 A5 A6 A7 A8 1 0.05916 0.06544 0.02225 -0.05915 -0.06543 A9 A10 A11 A12 A13 1 -0.02225 0.02225 0.05918 0.06544 0.01944 A14 A15 A16 A17 A18 1 -0.00001 -0.01943 -0.05915 -0.06542 -0.02225 D1 D2 D3 D4 D5 1 -0.15831 0.11773 -0.16217 0.11386 -0.15831 D6 D7 D8 D9 D10 1 0.11768 -0.16218 0.11381 -0.15831 -0.16220 D11 D12 D13 D14 D15 1 0.11774 0.11385 -0.16214 0.11383 -0.15830 D16 1 0.11767 RFO step: Lambda0=5.637851297D-15 Lambda=-1.61071820D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081830 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62520 0.00011 0.00000 0.00009 0.00009 2.62529 R3 2.62520 0.00011 0.00000 0.00009 0.00009 2.62529 R4 5.05573 0.00005 0.00000 0.00267 0.00267 5.05840 R5 5.24538 0.00004 0.00000 0.00222 0.00222 5.24760 R6 5.05573 0.00005 0.00000 0.00267 0.00267 5.05840 R7 5.24537 0.00004 0.00000 0.00223 0.00223 5.24760 R8 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R9 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03001 R10 4.63991 0.00001 0.00000 0.00354 0.00354 4.64345 R11 3.81434 0.00001 0.00000 0.00386 0.00386 3.81820 R12 4.51777 0.00002 0.00000 0.00305 0.00305 4.52082 R13 5.05573 0.00005 0.00000 0.00267 0.00267 5.05840 R14 4.63991 0.00001 0.00000 0.00354 0.00354 4.64345 R15 4.51777 0.00002 0.00000 0.00305 0.00305 4.52082 R16 5.24538 0.00004 0.00000 0.00222 0.00222 5.24760 R17 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R18 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03001 R19 5.05573 0.00005 0.00000 0.00267 0.00267 5.05840 R20 3.81434 0.00001 0.00000 0.00386 0.00386 3.81820 R21 4.63991 0.00001 0.00000 0.00354 0.00354 4.64345 R22 4.51776 0.00002 0.00000 0.00306 0.00306 4.52082 R23 4.63991 0.00001 0.00000 0.00354 0.00354 4.64345 R24 5.24538 0.00004 0.00000 0.00223 0.00223 5.24760 R25 4.51777 0.00002 0.00000 0.00305 0.00305 4.52082 R26 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R27 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03001 R28 2.62520 0.00011 0.00000 0.00009 0.00009 2.62529 R29 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R30 2.62520 0.00011 0.00000 0.00009 0.00009 2.62529 R31 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R32 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03001 A1 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06282 A2 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06282 A3 2.10290 0.00000 0.00000 0.00027 0.00027 2.10317 A4 2.07700 0.00000 0.00000 0.00007 0.00007 2.07707 A5 2.07461 0.00000 0.00000 0.00014 0.00014 2.07475 A6 1.98641 0.00000 0.00000 0.00011 0.00011 1.98652 A7 2.07700 0.00000 0.00000 0.00007 0.00007 2.07707 A8 2.07461 0.00000 0.00000 0.00014 0.00014 2.07475 A9 1.98641 0.00000 0.00000 0.00011 0.00011 1.98652 A10 1.98641 0.00000 0.00000 0.00011 0.00011 1.98652 A11 2.07700 0.00000 0.00000 0.00007 0.00007 2.07707 A12 2.07461 0.00000 0.00000 0.00014 0.00014 2.07475 A13 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06282 A14 2.10290 0.00000 0.00000 0.00027 0.00027 2.10317 A15 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06282 A16 2.07700 0.00000 0.00000 0.00007 0.00007 2.07707 A17 2.07461 0.00000 0.00000 0.00014 0.00014 2.07475 A18 1.98641 0.00000 0.00000 0.00011 0.00011 1.98652 D1 0.31591 0.00000 0.00000 -0.00035 -0.00035 0.31556 D2 2.87077 0.00000 0.00000 0.00027 0.00027 2.87104 D3 3.10226 0.00003 0.00000 0.00045 0.00045 3.10270 D4 -0.62606 0.00003 0.00000 0.00107 0.00107 -0.62500 D5 -0.31591 0.00000 0.00000 0.00035 0.00035 -0.31556 D6 -2.87077 0.00000 0.00000 -0.00027 -0.00027 -2.87104 D7 -3.10226 -0.00003 0.00000 -0.00045 -0.00045 -3.10270 D8 0.62606 -0.00003 0.00000 -0.00107 -0.00107 0.62500 D9 0.31591 0.00000 0.00000 -0.00035 -0.00035 0.31556 D10 3.10226 0.00003 0.00000 0.00045 0.00045 3.10270 D11 2.87077 0.00000 0.00000 0.00027 0.00027 2.87104 D12 -0.62607 0.00003 0.00000 0.00107 0.00107 -0.62500 D13 -3.10225 -0.00003 0.00000 -0.00045 -0.00045 -3.10270 D14 0.62606 -0.00003 0.00000 -0.00107 -0.00107 0.62500 D15 -0.31591 0.00000 0.00000 0.00035 0.00035 -0.31556 D16 -2.87077 0.00000 0.00000 -0.00027 -0.00027 -2.87104 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001977 0.001800 NO RMS Displacement 0.000818 0.001200 YES Predicted change in Energy=-8.053595D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004358 0.033058 -0.008513 2 1 0 0.003425 0.025803 1.067312 3 6 0 1.228320 0.088388 -0.663385 4 1 0 2.121701 -0.170361 -0.122387 5 1 0 1.268636 -0.154555 -1.709013 6 6 0 -1.163172 0.404664 -0.663328 7 1 0 -2.093076 0.387046 -0.122287 8 1 0 -1.265305 0.180560 -1.708953 9 1 0 2.421554 2.097192 -1.424158 10 6 0 1.491650 2.079574 -0.883117 11 1 0 1.593783 2.303677 0.162508 12 6 0 0.324120 2.451180 -1.537931 13 1 0 0.325053 2.458435 -2.613757 14 6 0 -0.899842 2.395849 -0.883059 15 1 0 -1.793223 2.654597 -1.424057 16 1 0 -0.940158 2.638792 0.162569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389245 2.121226 0.000000 4 H 2.130137 2.437408 1.075992 0.000000 5 H 2.127274 3.056349 1.074237 1.801486 0.000000 6 C 1.389245 2.121226 2.412315 3.378411 2.705526 7 H 2.130137 2.437408 3.378411 4.251476 3.756613 8 H 2.127275 3.056349 2.705526 3.756613 2.556005 9 H 3.479589 4.042948 2.457209 2.631789 2.545727 10 C 2.676788 3.199525 2.020506 2.457209 2.392315 11 H 2.776911 2.921750 2.392315 2.545727 3.106641 12 C 2.879007 3.573876 2.676788 3.479589 2.776911 13 H 3.573876 4.423959 3.199525 4.042948 2.921750 14 C 2.676788 3.199525 3.146698 4.036555 3.448051 15 H 3.479588 4.042947 4.036555 5.000136 4.165035 16 H 2.776911 2.921750 3.448052 4.165035 4.022981 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074237 1.801486 0.000000 9 H 4.036555 5.000136 4.165035 0.000000 10 C 3.146698 4.036555 3.448052 1.075992 0.000000 11 H 3.448052 4.165035 4.022981 1.801486 1.074237 12 C 2.676788 3.479588 2.776911 2.130137 1.389245 13 H 3.199525 4.042948 2.921750 2.437408 2.121226 14 C 2.020506 2.457209 2.392315 3.378411 2.412315 15 H 2.457209 2.631788 2.545727 4.251476 3.378411 16 H 2.392315 2.545727 3.106641 3.756613 2.705527 11 12 13 14 15 11 H 0.000000 12 C 2.127274 0.000000 13 H 3.056349 1.075850 0.000000 14 C 2.705527 1.389245 2.121226 0.000000 15 H 3.756613 2.130137 2.437408 1.075992 0.000000 16 H 2.556005 2.127275 3.056349 1.074237 1.801486 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 -1.412468 -0.000001 0.277680 2 1 0 -1.804254 -0.000002 1.279656 3 6 0 -0.977080 -1.206158 -0.256758 4 1 0 -1.300825 -2.125739 0.198565 5 1 0 -0.822893 -1.278003 -1.317441 6 6 0 -0.977082 1.206157 -0.256758 7 1 0 -1.300828 2.125737 0.198565 8 1 0 -0.822895 1.278002 -1.317441 9 1 0 1.300829 -2.125737 -0.198565 10 6 0 0.977082 -1.206157 0.256758 11 1 0 0.822895 -1.278002 1.317441 12 6 0 1.412468 0.000001 -0.277679 13 1 0 1.804254 0.000002 -1.279656 14 6 0 0.977080 1.206158 0.256758 15 1 0 1.300824 2.125739 -0.198565 16 1 0 0.822892 1.278003 1.317441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907909 4.0336431 2.4716600 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 231.7603288143 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) = -231.619322475 A.U. after 13 cycles Convg = 0.1669D-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 -0.000000414 -0.000003029 0.000018904 2 1 -0.000000057 -0.000000444 0.000000732 3 6 0.000015757 0.000002309 -0.000004792 4 1 0.000001667 0.000001984 -0.000001565 5 1 0.000001285 0.000001699 -0.000003197 6 6 -0.000014611 0.000006347 -0.000004794 7 1 -0.000001082 0.000002328 -0.000001557 8 1 -0.000000786 0.000001967 -0.000003192 9 1 0.000001091 -0.000002349 0.000001573 10 6 0.000014574 -0.000006316 0.000004770 11 1 0.000000799 -0.000001973 0.000003204 12 6 0.000000392 0.000003004 -0.000018898 13 1 0.000000061 0.000000446 -0.000000729 14 6 -0.000015763 -0.000002332 0.000004781 15 1 -0.000001642 -0.000001951 0.000001566 16 1 -0.000001270 -0.000001689 0.000003194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018904 RMS 0.000006349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017256 RMS 0.000004849 Search for a saddle point. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 Eigenvalues --- -0.04065 0.00888 0.00957 0.01018 0.01188 Eigenvalues --- 0.01597 0.02184 0.02264 0.02535 0.02773 Eigenvalues --- 0.02881 0.03079 0.03644 0.03664 0.03777 Eigenvalues --- 0.04136 0.08729 0.11183 0.11931 0.12359 Eigenvalues --- 0.12397 0.12430 0.13147 0.13181 0.15929 Eigenvalues --- 0.15940 0.17926 0.21642 0.32366 0.36042 Eigenvalues --- 0.36428 0.36994 0.37085 0.38080 0.38803 Eigenvalues --- 0.39048 0.39447 0.39917 0.40512 0.49142 Eigenvalues --- 0.52148 0.524821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 -0.12664 0.12664 0.14155 -0.04824 R6 R7 R8 R9 R10 1 -0.14158 0.04823 -0.01170 -0.00882 0.20660 R11 R12 R13 R14 R15 1 0.37852 0.10109 0.14154 0.20663 0.10107 R16 R17 R18 R19 R20 1 -0.04826 0.01171 0.00882 -0.14152 -0.37849 R21 R22 R23 R24 R25 1 -0.20670 -0.10103 -0.20662 0.04826 -0.10104 R26 R27 R28 R29 R30 1 -0.01170 -0.00882 -0.12665 0.00000 0.12665 R31 R32 A1 A2 A3 1 0.01172 0.00882 0.01943 -0.01944 0.00000 A4 A5 A6 A7 A8 1 0.05911 0.06539 0.02219 -0.05910 -0.06537 A9 A10 A11 A12 A13 1 -0.02219 0.02218 0.05913 0.06538 0.01944 A14 A15 A16 A17 A18 1 -0.00001 -0.01944 -0.05910 -0.06537 -0.02219 D1 D2 D3 D4 D5 1 -0.15834 0.11774 -0.16219 0.11389 -0.15834 D6 D7 D8 D9 D10 1 0.11769 -0.16220 0.11383 -0.15834 -0.16222 D11 D12 D13 D14 D15 1 0.11776 0.11388 -0.16216 0.11386 -0.15833 D16 1 0.11769 RFO step: Lambda0=2.751271433D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62529 0.00002 0.00000 0.00004 0.00004 2.62533 R3 2.62529 0.00002 0.00000 0.00004 0.00004 2.62533 R4 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05835 R5 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R6 5.05840 0.00000 0.00000 -0.00004 -0.00004 5.05835 R7 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R9 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R10 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64332 R11 3.81820 -0.00001 0.00000 -0.00012 -0.00012 3.81808 R12 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R13 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05835 R14 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64332 R15 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R16 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R17 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R18 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R19 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05835 R20 3.81820 -0.00001 0.00000 -0.00012 -0.00012 3.81808 R21 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64332 R22 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R23 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64332 R24 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R25 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R26 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R27 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R28 2.62529 0.00002 0.00000 0.00004 0.00004 2.62533 R29 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R30 2.62529 0.00002 0.00000 0.00004 0.00004 2.62533 R31 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R32 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 A1 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A2 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A3 2.10317 0.00000 0.00000 -0.00002 -0.00002 2.10315 A4 2.07707 0.00000 0.00000 0.00001 0.00001 2.07708 A5 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A6 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A7 2.07707 0.00000 0.00000 0.00001 0.00001 2.07708 A8 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A9 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A10 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A11 2.07707 0.00000 0.00000 0.00001 0.00001 2.07708 A12 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A13 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A14 2.10317 0.00000 0.00000 -0.00002 -0.00002 2.10315 A15 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A16 2.07707 0.00000 0.00000 0.00001 0.00001 2.07708 A17 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A18 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 D1 0.31556 0.00000 0.00000 0.00000 0.00000 0.31555 D2 2.87104 0.00000 0.00000 0.00000 0.00000 2.87104 D3 3.10270 0.00000 0.00000 -0.00003 -0.00003 3.10268 D4 -0.62500 0.00000 0.00000 -0.00003 -0.00003 -0.62502 D5 -0.31556 0.00000 0.00000 0.00000 0.00000 -0.31555 D6 -2.87104 0.00000 0.00000 0.00000 0.00000 -2.87104 D7 -3.10270 0.00000 0.00000 0.00003 0.00003 -3.10268 D8 0.62500 0.00000 0.00000 0.00003 0.00003 0.62502 D9 0.31556 0.00000 0.00000 0.00000 0.00000 0.31555 D10 3.10270 0.00000 0.00000 -0.00003 -0.00003 3.10268 D11 2.87104 0.00000 0.00000 0.00000 0.00000 2.87104 D12 -0.62500 0.00000 0.00000 -0.00003 -0.00003 -0.62502 D13 -3.10270 0.00000 0.00000 0.00003 0.00003 -3.10268 D14 0.62500 0.00000 0.00000 0.00003 0.00003 0.62502 D15 -0.31556 0.00000 0.00000 0.00000 0.00000 -0.31555 D16 -2.87104 0.00000 0.00000 0.00000 0.00000 -2.87104 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000098 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-2.699155D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6768 -DE/DX = 0.0 ! ! R5 R(1,11) 2.7769 -DE/DX = 0.0 ! ! R6 R(1,14) 2.6768 -DE/DX = 0.0 ! ! R7 R(1,16) 2.7769 -DE/DX = 0.0 ! ! R8 R(3,4) 1.076 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R10 R(3,9) 2.4572 -DE/DX = 0.0 ! ! R11 R(3,10) 2.0205 -DE/DX = 0.0 ! ! R12 R(3,11) 2.3923 -DE/DX = 0.0 ! ! R13 R(3,12) 2.6768 -DE/DX = 0.0 ! ! R14 R(4,10) 2.4572 -DE/DX = 0.0 ! ! R15 R(5,10) 2.3923 -DE/DX = 0.0 ! ! R16 R(5,12) 2.7769 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R19 R(6,12) 2.6768 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0205 -DE/DX = 0.0 ! ! R21 R(6,15) 2.4572 -DE/DX = 0.0 ! ! R22 R(6,16) 2.3923 -DE/DX = 0.0 ! ! R23 R(7,14) 2.4572 -DE/DX = 0.0 ! ! R24 R(8,12) 2.7769 -DE/DX = 0.0 ! ! R25 R(8,14) 2.3923 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(10,11) 1.0742 -DE/DX = 0.0 ! ! R28 R(10,12) 1.3892 -DE/DX = 0.0 ! ! R29 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R30 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R31 R(14,15) 1.076 -DE/DX = 0.0 ! ! R32 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1908 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1908 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5028 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0071 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8744 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8194 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.0071 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.8744 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8194 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.8194 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0071 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8744 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.1908 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.5028 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1908 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.0071 -DE/DX = 0.0 ! ! A17 A(12,14,16) 118.8744 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8194 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.08 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4986 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7719 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.8096 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -18.08 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -164.4986 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -177.7719 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 35.8096 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) 18.08 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) 177.7719 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) 164.4986 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) -35.8096 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) -177.7718 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) 35.8096 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -18.08 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -164.4986 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004358 0.033058 -0.008513 2 1 0 0.003425 0.025803 1.067312 3 6 0 1.228320 0.088388 -0.663385 4 1 0 2.121701 -0.170361 -0.122387 5 1 0 1.268636 -0.154555 -1.709013 6 6 0 -1.163172 0.404664 -0.663328 7 1 0 -2.093076 0.387046 -0.122287 8 1 0 -1.265305 0.180560 -1.708953 9 1 0 2.421554 2.097192 -1.424158 10 6 0 1.491650 2.079574 -0.883117 11 1 0 1.593783 2.303677 0.162508 12 6 0 0.324120 2.451180 -1.537931 13 1 0 0.325053 2.458435 -2.613757 14 6 0 -0.899842 2.395849 -0.883059 15 1 0 -1.793223 2.654597 -1.424057 16 1 0 -0.940158 2.638792 0.162569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389245 2.121226 0.000000 4 H 2.130137 2.437408 1.075992 0.000000 5 H 2.127274 3.056349 1.074237 1.801486 0.000000 6 C 1.389245 2.121226 2.412315 3.378411 2.705526 7 H 2.130137 2.437408 3.378411 4.251476 3.756613 8 H 2.127275 3.056349 2.705526 3.756613 2.556005 9 H 3.479589 4.042948 2.457209 2.631789 2.545727 10 C 2.676788 3.199525 2.020506 2.457209 2.392315 11 H 2.776911 2.921750 2.392315 2.545727 3.106641 12 C 2.879007 3.573876 2.676788 3.479589 2.776911 13 H 3.573876 4.423959 3.199525 4.042948 2.921750 14 C 2.676788 3.199525 3.146698 4.036555 3.448051 15 H 3.479588 4.042947 4.036555 5.000136 4.165035 16 H 2.776911 2.921750 3.448052 4.165035 4.022981 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074237 1.801486 0.000000 9 H 4.036555 5.000136 4.165035 0.000000 10 C 3.146698 4.036555 3.448052 1.075992 0.000000 11 H 3.448052 4.165035 4.022981 1.801486 1.074237 12 C 2.676788 3.479588 2.776911 2.130137 1.389245 13 H 3.199525 4.042948 2.921750 2.437408 2.121226 14 C 2.020506 2.457209 2.392315 3.378411 2.412315 15 H 2.457209 2.631788 2.545727 4.251476 3.378411 16 H 2.392315 2.545727 3.106641 3.756613 2.705527 11 12 13 14 15 11 H 0.000000 12 C 2.127274 0.000000 13 H 3.056349 1.075850 0.000000 14 C 2.705527 1.389245 2.121226 0.000000 15 H 3.756613 2.130137 2.437408 1.075992 0.000000 16 H 2.556005 2.127275 3.056349 1.074237 1.801486 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 -1.412468 -0.000001 0.277680 2 1 0 -1.804254 -0.000002 1.279656 3 6 0 -0.977080 -1.206158 -0.256758 4 1 0 -1.300825 -2.125739 0.198565 5 1 0 -0.822893 -1.278003 -1.317441 6 6 0 -0.977082 1.206157 -0.256758 7 1 0 -1.300828 2.125737 0.198565 8 1 0 -0.822895 1.278002 -1.317441 9 1 0 1.300829 -2.125737 -0.198565 10 6 0 0.977082 -1.206157 0.256758 11 1 0 0.822895 -1.278002 1.317441 12 6 0 1.412468 0.000001 -0.277679 13 1 0 1.804254 0.000002 -1.279656 14 6 0 0.977080 1.206158 0.256758 15 1 0 1.300824 2.125739 -0.198565 16 1 0 0.822892 1.278003 1.317441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907909 4.0336431 2.4716600 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03226 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50792 -0.50754 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33710 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20676 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34109 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41868 0.53029 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57357 0.88002 0.88842 0.89368 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98264 1.06960 1.07133 Alpha virt. eigenvalues -- 1.07492 1.09165 1.12131 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28953 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48856 1.61265 1.62741 1.67686 Alpha virt. eigenvalues -- 1.77719 1.95838 2.00061 2.28240 2.30808 Alpha virt. eigenvalues -- 2.75412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303758 0.407692 0.438450 -0.044485 -0.049734 0.438450 2 H 0.407692 0.468730 -0.042378 -0.002379 0.002274 -0.042378 3 C 0.438450 -0.042378 5.373115 0.387646 0.397085 -0.112857 4 H -0.044485 -0.002379 0.387646 0.471758 -0.024076 0.003386 5 H -0.049734 0.002274 0.397085 -0.024076 0.474391 0.000555 6 C 0.438450 -0.042378 -0.112857 0.003386 0.000555 5.373115 7 H -0.044485 -0.002379 0.003386 -0.000062 -0.000042 0.387646 8 H -0.049734 0.002274 0.000555 -0.000042 0.001855 0.397085 9 H 0.001083 -0.000016 -0.010547 -0.000292 -0.000563 0.000187 10 C -0.055803 0.000217 0.093322 -0.010547 -0.020998 -0.018450 11 H -0.006386 0.000398 -0.020998 -0.000563 0.000959 0.000461 12 C -0.052659 0.000010 -0.055803 0.001083 -0.006386 -0.055803 13 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000217 14 C -0.055803 0.000217 -0.018450 0.000187 0.000461 0.093322 15 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010547 16 H -0.006386 0.000398 0.000461 -0.000011 -0.000005 -0.020998 7 8 9 10 11 12 1 C -0.044485 -0.049734 0.001083 -0.055803 -0.006386 -0.052659 2 H -0.002379 0.002274 -0.000016 0.000217 0.000398 0.000010 3 C 0.003386 0.000555 -0.010547 0.093322 -0.020998 -0.055803 4 H -0.000062 -0.000042 -0.000292 -0.010547 -0.000563 0.001083 5 H -0.000042 0.001855 -0.000563 -0.020998 0.000959 -0.006386 6 C 0.387646 0.397085 0.000187 -0.018450 0.000461 -0.055803 7 H 0.471758 -0.024076 0.000000 0.000187 -0.000011 0.001083 8 H -0.024076 0.474391 -0.000011 0.000461 -0.000005 -0.006386 9 H 0.000000 -0.000011 0.471758 0.387646 -0.024076 -0.044485 10 C 0.000187 0.000461 0.387646 5.373115 0.397085 0.438450 11 H -0.000011 -0.000005 -0.024076 0.397085 0.474391 -0.049734 12 C 0.001083 -0.006386 -0.044485 0.438450 -0.049734 5.303758 13 H -0.000016 0.000398 -0.002379 -0.042378 0.002274 0.407692 14 C -0.010547 -0.020998 0.003386 -0.112856 0.000555 0.438450 15 H -0.000292 -0.000563 -0.000062 0.003386 -0.000042 -0.044485 16 H -0.000563 0.000959 -0.000042 0.000555 0.001855 -0.049734 13 14 15 16 1 C 0.000010 -0.055803 0.001083 -0.006386 2 H 0.000004 0.000217 -0.000016 0.000398 3 C 0.000217 -0.018450 0.000187 0.000461 4 H -0.000016 0.000187 0.000000 -0.000011 5 H 0.000398 0.000461 -0.000011 -0.000005 6 C 0.000217 0.093322 -0.010547 -0.020998 7 H -0.000016 -0.010547 -0.000292 -0.000563 8 H 0.000398 -0.020998 -0.000563 0.000959 9 H -0.002379 0.003386 -0.000062 -0.000042 10 C -0.042378 -0.112856 0.003386 0.000555 11 H 0.002274 0.000555 -0.000042 0.001855 12 C 0.407692 0.438450 -0.044485 -0.049734 13 H 0.468730 -0.042378 -0.002379 0.002274 14 C -0.042378 5.373115 0.387646 0.397085 15 H -0.002379 0.387646 0.471758 -0.024076 16 H 0.002274 0.397085 -0.024076 0.474391 Mulliken atomic charges: 1 1 C -0.225049 2 H 0.207332 3 C -0.433390 4 H 0.218413 5 H 0.223836 6 C -0.433390 7 H 0.218413 8 H 0.223836 9 H 0.218413 10 C -0.433390 11 H 0.223836 12 C -0.225049 13 H 0.207332 14 C -0.433390 15 H 0.218413 16 H 0.223836 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017717 2 H 0.000000 3 C 0.008859 4 H 0.000000 5 H 0.000000 6 C 0.008859 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008859 11 H 0.000000 12 C -0.017717 13 H 0.000000 14 C 0.008859 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.8855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3745 YY= -35.6421 ZZ= -36.8763 XY= 0.0000 XZ= -2.0251 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4102 YY= 3.3222 ZZ= 2.0880 XY= 0.0000 XZ= -2.0251 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6496 YYYY= -308.2133 ZZZZ= -86.4969 XXXY= -0.0001 XXXZ= -13.2354 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6537 ZZZY= 0.0000 XXYY= -111.4794 XXZZ= -73.4636 YYZZ= -68.8239 XXYZ= 0.0000 YYXZ= -4.0254 ZZXY= 0.0000 N-N= 2.317603288143D+02 E-N=-1.001861672171D+03 KE= 2.312269435753D+02 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,1,B5,3,A4,5,D3,0 H,6,B6,1,A5,3,D4,0 H,6,B7,1,A6,3,D5,0 H,3,B8,1,A7,6,D6,0 C,3,B9,1,A8,6,D7,0 H,10,B10,3,A9,1,D8,0 C,10,B11,3,A10,1,D9,0 H,12,B12,10,A11,3,D10,0 C,12,B13,10,A12,3,D11,0 H,14,B14,12,A13,10,D12,0 H,14,B15,12,A14,10,D13,0 Variables: B1=1.0758502 B2=1.38924481 B3=1.07599172 B4=1.07423661 B5=1.38924482 B6=1.07599172 B7=1.07423661 B8=2.4572092 B9=2.02050608 B10=1.0742366 B11=1.38924485 B12=1.07585021 B13=1.38924484 B14=1.07599173 B15=1.0742366 A1=118.19081216 A2=119.00706994 A3=118.87438104 A4=120.50281814 A5=119.00707706 A6=118.87438732 A7=127.32507448 A8=101.84919235 A9=96.43791004 A10=101.84918865 A11=118.19080767 A12=120.50282264 A13=119.00707452 A14=118.87439055 D1=18.08003411 D2=164.49856972 D3=-35.80959393 D4=-177.77185423 D5=35.8095941 D6=67.31257233 D7=68.46268449 D8=66.37198515 D9=-54.974356 D10=-91.22915503 D11=68.46266923 D12=-177.77183567 D13=35.80960499 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|15-Mar-2011|0||# opt=(calcfc,t s,modredundant) freq rhf/3-21g geom=connectivity||Title Card Required| |0,1|C,0.004358491,0.0330576377,-0.0085131995|H,0.0034247517,0.0258029 907,1.0673121345|C,1.2283201797,0.0883880133,-0.6633852999|H,2.1217006 669,-0.1703606022,-0.1223874792|H,1.2686360838,-0.1545547618,-1.709013 2095|C,-1.1631719838,0.4046637705,-0.6633281614|H,-2.0930763014,0.3870 455609,-0.1222868084|H,-1.2653050616,0.1805599601,-1.7089526696|H,2.42 15543099,2.0971921524,-1.4241581306|C,1.4916501054,2.0795736742,-0.883 1165771|H,1.5937832246,2.3036774934,0.1625079121|C,0.3241195575,2.4511 798762,-1.5379314348|H,0.3250532478,2.4584345351,-2.6137567757|C,-0.89 98421801,2.3958493208,-0.8830593785|H,-1.7932227746,2.6545974504,-1.42 40572775|H,-0.9401583396,2.6387920299,0.1625685321||Version=IA32W-G03R evE.01|State=1-A|HF=-231.6193225|RMSD=1.669e-009|RMSF=6.349e-006|Therm al=0.|Dipole=-0.0000003,-0.0000001,0.|PG=C01 [X(C6H10)]||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 2 minutes 35.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 15 15:52:46 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=4,18=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=4,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: Chair TS Freeze Optimisation 2_pray.chk Charge = 0 Multiplicity = 1 C,0,0.004358491,0.0330576377,-0.0085131995 H,0,0.0034247517,0.0258029907,1.0673121345 C,0,1.2283201797,0.0883880133,-0.6633852999 H,0,2.1217006669,-0.1703606022,-0.1223874792 H,0,1.2686360838,-0.1545547618,-1.7090132095 C,0,-1.1631719838,0.4046637705,-0.6633281614 H,0,-2.0930763014,0.3870455609,-0.1222868084 H,0,-1.2653050616,0.1805599601,-1.7089526696 H,0,2.4215543099,2.0971921524,-1.4241581306 C,0,1.4916501054,2.0795736742,-0.8831165771 H,0,1.5937832246,2.3036774934,0.1625079121 C,0,0.3241195575,2.4511798762,-1.5379314348 H,0,0.3250532478,2.4584345351,-2.6137567757 C,0,-0.8998421801,2.3958493208,-0.8830593785 H,0,-1.7932227746,2.6545974504,-1.4240572775 H,0,-0.9401583396,2.6387920299,0.1625685321 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.6768 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.7769 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.6768 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.7769 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.4572 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.0205 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.3923 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.6768 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.4572 calculate D2E/DX2 analytically ! ! R15 R(5,10) 2.3923 calculate D2E/DX2 analytically ! ! R16 R(5,12) 2.7769 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(6,12) 2.6768 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.0205 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.4572 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.3923 calculate D2E/DX2 analytically ! ! R23 R(7,14) 2.4572 calculate D2E/DX2 analytically ! ! R24 R(8,12) 2.7769 calculate D2E/DX2 analytically ! ! R25 R(8,14) 2.3923 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R27 R(10,11) 1.0742 calculate D2E/DX2 analytically ! ! R28 R(10,12) 1.3892 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R30 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1908 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1908 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5028 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0071 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8744 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.8194 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 119.0071 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 118.8744 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8194 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 113.8194 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 119.0071 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8744 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 118.1908 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 120.5028 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1908 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 119.0071 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 118.8744 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8194 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.08 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4986 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 177.7719 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -35.8096 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -18.08 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -164.4986 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -177.7719 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 35.8096 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) 18.08 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) 177.7719 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) 164.4986 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) -35.8096 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) -177.7718 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) 35.8096 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -18.08 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -164.4986 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004358 0.033058 -0.008513 2 1 0 0.003425 0.025803 1.067312 3 6 0 1.228320 0.088388 -0.663385 4 1 0 2.121701 -0.170361 -0.122387 5 1 0 1.268636 -0.154555 -1.709013 6 6 0 -1.163172 0.404664 -0.663328 7 1 0 -2.093076 0.387046 -0.122287 8 1 0 -1.265305 0.180560 -1.708953 9 1 0 2.421554 2.097192 -1.424158 10 6 0 1.491650 2.079574 -0.883117 11 1 0 1.593783 2.303677 0.162508 12 6 0 0.324120 2.451180 -1.537931 13 1 0 0.325053 2.458435 -2.613757 14 6 0 -0.899842 2.395849 -0.883059 15 1 0 -1.793223 2.654597 -1.424057 16 1 0 -0.940158 2.638792 0.162569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389245 2.121226 0.000000 4 H 2.130137 2.437408 1.075992 0.000000 5 H 2.127274 3.056349 1.074237 1.801486 0.000000 6 C 1.389245 2.121226 2.412315 3.378411 2.705526 7 H 2.130137 2.437408 3.378411 4.251476 3.756613 8 H 2.127275 3.056349 2.705526 3.756613 2.556005 9 H 3.479589 4.042948 2.457209 2.631789 2.545727 10 C 2.676788 3.199525 2.020506 2.457209 2.392315 11 H 2.776911 2.921750 2.392315 2.545727 3.106641 12 C 2.879007 3.573876 2.676788 3.479589 2.776911 13 H 3.573876 4.423959 3.199525 4.042948 2.921750 14 C 2.676788 3.199525 3.146698 4.036555 3.448051 15 H 3.479588 4.042947 4.036555 5.000136 4.165035 16 H 2.776911 2.921750 3.448052 4.165035 4.022981 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074237 1.801486 0.000000 9 H 4.036555 5.000136 4.165035 0.000000 10 C 3.146698 4.036555 3.448052 1.075992 0.000000 11 H 3.448052 4.165035 4.022981 1.801486 1.074237 12 C 2.676788 3.479588 2.776911 2.130137 1.389245 13 H 3.199525 4.042948 2.921750 2.437408 2.121226 14 C 2.020506 2.457209 2.392315 3.378411 2.412315 15 H 2.457209 2.631788 2.545727 4.251476 3.378411 16 H 2.392315 2.545727 3.106641 3.756613 2.705527 11 12 13 14 15 11 H 0.000000 12 C 2.127274 0.000000 13 H 3.056349 1.075850 0.000000 14 C 2.705527 1.389245 2.121226 0.000000 15 H 3.756613 2.130137 2.437408 1.075992 0.000000 16 H 2.556005 2.127275 3.056349 1.074237 1.801486 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 -1.412468 -0.000001 0.277680 2 1 0 -1.804254 -0.000002 1.279656 3 6 0 -0.977080 -1.206158 -0.256758 4 1 0 -1.300825 -2.125739 0.198565 5 1 0 -0.822893 -1.278003 -1.317441 6 6 0 -0.977082 1.206157 -0.256758 7 1 0 -1.300828 2.125737 0.198565 8 1 0 -0.822895 1.278002 -1.317441 9 1 0 1.300829 -2.125737 -0.198565 10 6 0 0.977082 -1.206157 0.256758 11 1 0 0.822895 -1.278002 1.317441 12 6 0 1.412468 0.000001 -0.277679 13 1 0 1.804254 0.000002 -1.279656 14 6 0 0.977080 1.206158 0.256758 15 1 0 1.300824 2.125739 -0.198565 16 1 0 0.822892 1.278003 1.317441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907909 4.0336431 2.4716600 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 231.7603288143 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: Chair TS Freeze Optimisation 2_pray.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) = -231.619322475 A.U. after 1 cycles Convg = 0.6519D-09 -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. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 7.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 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. Inv2: IOpt= 1 Iter= 1 AM= 3.24D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03226 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50792 -0.50754 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33710 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20676 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34109 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41868 0.53029 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57357 0.88002 0.88842 0.89368 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98264 1.06960 1.07133 Alpha virt. eigenvalues -- 1.07492 1.09165 1.12131 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28953 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48856 1.61265 1.62741 1.67686 Alpha virt. eigenvalues -- 1.77719 1.95838 2.00061 2.28240 2.30808 Alpha virt. eigenvalues -- 2.75412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303758 0.407692 0.438450 -0.044485 -0.049734 0.438450 2 H 0.407692 0.468730 -0.042378 -0.002379 0.002274 -0.042378 3 C 0.438450 -0.042378 5.373115 0.387646 0.397085 -0.112857 4 H -0.044485 -0.002379 0.387646 0.471758 -0.024076 0.003386 5 H -0.049734 0.002274 0.397085 -0.024076 0.474391 0.000555 6 C 0.438450 -0.042378 -0.112857 0.003386 0.000555 5.373115 7 H -0.044485 -0.002379 0.003386 -0.000062 -0.000042 0.387646 8 H -0.049734 0.002274 0.000555 -0.000042 0.001855 0.397085 9 H 0.001083 -0.000016 -0.010547 -0.000292 -0.000563 0.000187 10 C -0.055803 0.000217 0.093322 -0.010547 -0.020998 -0.018450 11 H -0.006386 0.000398 -0.020998 -0.000563 0.000959 0.000461 12 C -0.052659 0.000010 -0.055803 0.001083 -0.006386 -0.055803 13 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000217 14 C -0.055803 0.000217 -0.018450 0.000187 0.000461 0.093322 15 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010547 16 H -0.006386 0.000398 0.000461 -0.000011 -0.000005 -0.020998 7 8 9 10 11 12 1 C -0.044485 -0.049734 0.001083 -0.055803 -0.006386 -0.052659 2 H -0.002379 0.002274 -0.000016 0.000217 0.000398 0.000010 3 C 0.003386 0.000555 -0.010547 0.093322 -0.020998 -0.055803 4 H -0.000062 -0.000042 -0.000292 -0.010547 -0.000563 0.001083 5 H -0.000042 0.001855 -0.000563 -0.020998 0.000959 -0.006386 6 C 0.387646 0.397085 0.000187 -0.018450 0.000461 -0.055803 7 H 0.471758 -0.024076 0.000000 0.000187 -0.000011 0.001083 8 H -0.024076 0.474391 -0.000011 0.000461 -0.000005 -0.006386 9 H 0.000000 -0.000011 0.471758 0.387646 -0.024076 -0.044485 10 C 0.000187 0.000461 0.387646 5.373115 0.397085 0.438450 11 H -0.000011 -0.000005 -0.024076 0.397085 0.474391 -0.049734 12 C 0.001083 -0.006386 -0.044485 0.438450 -0.049734 5.303758 13 H -0.000016 0.000398 -0.002379 -0.042378 0.002274 0.407692 14 C -0.010547 -0.020998 0.003386 -0.112856 0.000555 0.438450 15 H -0.000292 -0.000563 -0.000062 0.003386 -0.000042 -0.044485 16 H -0.000563 0.000959 -0.000042 0.000555 0.001855 -0.049734 13 14 15 16 1 C 0.000010 -0.055803 0.001083 -0.006386 2 H 0.000004 0.000217 -0.000016 0.000398 3 C 0.000217 -0.018450 0.000187 0.000461 4 H -0.000016 0.000187 0.000000 -0.000011 5 H 0.000398 0.000461 -0.000011 -0.000005 6 C 0.000217 0.093322 -0.010547 -0.020998 7 H -0.000016 -0.010547 -0.000292 -0.000563 8 H 0.000398 -0.020998 -0.000563 0.000959 9 H -0.002379 0.003386 -0.000062 -0.000042 10 C -0.042378 -0.112856 0.003386 0.000555 11 H 0.002274 0.000555 -0.000042 0.001855 12 C 0.407692 0.438450 -0.044485 -0.049734 13 H 0.468730 -0.042378 -0.002379 0.002274 14 C -0.042378 5.373115 0.387646 0.397085 15 H -0.002379 0.387646 0.471758 -0.024076 16 H 0.002274 0.397085 -0.024076 0.474391 Mulliken atomic charges: 1 1 C -0.225049 2 H 0.207332 3 C -0.433390 4 H 0.218413 5 H 0.223836 6 C -0.433390 7 H 0.218413 8 H 0.223836 9 H 0.218413 10 C -0.433390 11 H 0.223836 12 C -0.225049 13 H 0.207332 14 C -0.433390 15 H 0.218413 16 H 0.223836 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017717 2 H 0.000000 3 C 0.008859 4 H 0.000000 5 H 0.000000 6 C 0.008859 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008859 11 H 0.000000 12 C -0.017717 13 H 0.000000 14 C 0.008859 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.212452 2 H 0.027444 3 C 0.084207 4 H 0.018019 5 H -0.009722 6 C 0.084207 7 H 0.018019 8 H -0.009721 9 H 0.018019 10 C 0.084207 11 H -0.009722 12 C -0.212452 13 H 0.027444 14 C 0.084207 15 H 0.018019 16 H -0.009721 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185008 2 H 0.000000 3 C 0.092504 4 H 0.000000 5 H 0.000000 6 C 0.092504 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092504 11 H 0.000000 12 C -0.185008 13 H 0.000000 14 C 0.092504 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3745 YY= -35.6421 ZZ= -36.8763 XY= 0.0000 XZ= -2.0251 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4102 YY= 3.3222 ZZ= 2.0880 XY= 0.0000 XZ= -2.0251 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6496 YYYY= -308.2133 ZZZZ= -86.4969 XXXY= -0.0001 XXXZ= -13.2354 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6537 ZZZY= 0.0000 XXYY= -111.4794 XXZZ= -73.4636 YYZZ= -68.8239 XXYZ= 0.0000 YYXZ= -4.0254 ZZXY= 0.0000 N-N= 2.317603288143D+02 E-N=-1.001861672120D+03 KE= 2.312269435571D+02 Exact polarizability: 64.159 0.000 70.940 -5.801 0.000 49.764 Approx polarizability: 63.865 0.000 69.191 -7.398 0.000 45.877 Full mass-weighted force constant matrix: Low frequencies --- -817.9156 -3.9238 -2.1296 -1.0181 -0.0005 -0.0004 Low frequencies --- -0.0003 209.5140 395.9695 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0449357 2.5577271 0.4527345 Diagonal vibrational hyperpolarizability: -0.0000082 0.0000111 0.0000040 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9156 209.5140 395.9695 Red. masses -- 9.8859 2.2190 6.7652 Frc consts -- 3.8966 0.0574 0.6250 IR Inten -- 5.8552 1.5756 0.0000 Raman Activ -- 0.0000 0.0000 16.9223 Depolar (P) -- 0.4722 0.0000 0.3837 Depolar (U) -- 0.6415 0.0000 0.5546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 2 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 3 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 4 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 5 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 8 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 9 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 10 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 11 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 12 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 14 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 15 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 16 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 419.1869 422.0004 497.0666 Red. masses -- 4.3763 1.9980 1.8038 Frc consts -- 0.4531 0.2096 0.2626 IR Inten -- 0.0000 6.3582 0.0000 Raman Activ -- 17.2210 0.0000 3.8806 Depolar (P) -- 0.7500 0.7134 0.5425 Depolar (U) -- 0.8571 0.8327 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 5 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 8 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 9 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 10 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 11 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.0630 574.7743 876.1791 Red. masses -- 1.5775 2.6371 1.6030 Frc consts -- 0.2592 0.5133 0.7250 IR Inten -- 1.2919 0.0000 171.7356 Raman Activ -- 0.0000 36.2011 0.0000 Depolar (P) -- 0.6859 0.7495 0.6838 Depolar (U) -- 0.8137 0.8568 0.8122 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 4 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 5 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 9 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 10 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 11 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 10 11 12 A A A Frequencies -- 876.6435 905.2324 909.6348 Red. masses -- 1.3912 1.1815 1.1447 Frc consts -- 0.6299 0.5704 0.5580 IR Inten -- 0.0000 30.2157 0.0000 Raman Activ -- 9.7532 0.0000 0.7404 Depolar (P) -- 0.7223 0.6717 0.7500 Depolar (U) -- 0.8387 0.8036 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 3 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 4 1 -0.31 -0.02 -0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 5 1 0.14 0.06 0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 6 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 7 1 -0.31 0.02 -0.16 0.42 0.02 0.17 0.21 -0.11 0.26 8 1 0.14 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 9 1 0.31 -0.02 0.16 0.42 0.02 0.17 -0.21 0.11 -0.26 10 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 11 1 -0.14 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 12 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 1 0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 14 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 15 1 0.31 0.02 0.16 -0.42 0.02 -0.17 0.21 0.11 0.26 16 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1515 1087.2029 1097.1359 Red. masses -- 1.2973 1.9464 1.2731 Frc consts -- 0.7939 1.3555 0.9029 IR Inten -- 3.4812 0.0000 38.4277 Raman Activ -- 0.0000 36.3893 0.0000 Depolar (P) -- 0.7187 0.1282 0.4553 Depolar (U) -- 0.8363 0.2273 0.6257 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 2 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 3 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 4 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 5 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 6 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 7 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 8 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 9 1 0.02 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 10 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 11 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 14 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 15 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 16 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4244 1135.3818 1137.2826 Red. masses -- 1.0524 1.7029 1.0261 Frc consts -- 0.7604 1.2934 0.7820 IR Inten -- 0.0000 4.2864 2.7752 Raman Activ -- 3.5579 0.0000 0.0000 Depolar (P) -- 0.7500 0.3125 0.2218 Depolar (U) -- 0.8571 0.4762 0.3631 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 3 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 4 1 -0.26 0.16 0.10 0.31 -0.27 -0.09 0.24 -0.12 -0.06 5 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 6 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 7 1 0.26 0.16 -0.10 0.31 0.27 -0.09 -0.24 -0.12 0.06 8 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 9 1 -0.26 -0.16 0.10 0.31 0.27 -0.09 -0.24 -0.12 0.06 10 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 11 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 12 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 15 1 0.26 -0.16 -0.10 0.31 -0.27 -0.09 0.24 -0.12 -0.06 16 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9315 1221.9607 1247.3308 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9787 12.5968 7.7143 Depolar (P) -- 0.6645 0.0862 0.7500 Depolar (U) -- 0.7984 0.1587 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 2 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 3 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 4 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 5 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 6 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 7 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 8 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 9 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 10 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 11 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 13 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 14 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 15 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 16 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1233 1367.8869 1391.5665 Red. masses -- 1.3423 1.4594 1.8722 Frc consts -- 1.2698 1.6089 2.1360 IR Inten -- 6.1968 2.9398 0.0000 Raman Activ -- 0.0000 0.0000 23.8856 Depolar (P) -- 0.6616 0.2190 0.2107 Depolar (U) -- 0.7964 0.3593 0.3480 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 4 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 5 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 6 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 9 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 10 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 11 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 12 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 16 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9197 1414.4326 1575.2505 Red. masses -- 1.3653 1.9621 1.4006 Frc consts -- 1.6036 2.3128 2.0477 IR Inten -- 0.0000 1.1732 4.9128 Raman Activ -- 26.1126 0.0000 0.0000 Depolar (P) -- 0.7500 0.6413 0.6939 Depolar (U) -- 0.8571 0.7814 0.8193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 5 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 9 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 10 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 11 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9765 1677.7366 1679.4613 Red. masses -- 1.2439 1.4325 1.2232 Frc consts -- 1.8903 2.3757 2.0327 IR Inten -- 0.0000 0.1978 11.5251 Raman Activ -- 18.3193 0.0000 0.0000 Depolar (P) -- 0.7500 0.7437 0.7471 Depolar (U) -- 0.8571 0.8530 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 -0.02 0.01 0.07 0.03 -0.01 0.06 0.03 4 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 5 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 6 6 0.00 0.00 0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 7 1 0.07 0.19 -0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 8 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 9 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 10 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 11 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 14 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.06 0.03 15 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 16 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.7079 1732.0533 3299.2094 Red. masses -- 1.2186 2.5179 1.0604 Frc consts -- 2.0281 4.4505 6.8008 IR Inten -- 0.0000 0.0000 18.9986 Raman Activ -- 18.7534 3.3319 0.0000 Depolar (P) -- 0.7470 0.7500 0.5711 Depolar (U) -- 0.8552 0.8571 0.7270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 2 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 3 6 0.01 -0.06 -0.03 0.02 -0.12 -0.03 0.00 -0.03 -0.01 4 1 -0.06 0.15 0.33 -0.03 0.02 0.22 0.11 0.32 -0.17 5 1 0.07 0.32 -0.05 0.04 0.32 -0.06 -0.04 0.01 0.26 6 6 0.01 0.06 -0.03 -0.02 -0.12 0.03 0.00 0.03 -0.01 7 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 0.11 -0.32 -0.17 8 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 -0.04 -0.01 0.26 9 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 0.11 -0.32 -0.17 10 6 -0.01 -0.06 0.03 0.02 0.12 -0.03 0.00 0.03 -0.01 11 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.26 12 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 13 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 0.26 14 6 -0.01 0.06 0.03 -0.02 0.12 0.03 0.00 -0.03 -0.01 15 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 0.11 0.32 -0.17 16 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 -0.04 0.01 0.26 34 35 36 A A A Frequencies -- 3299.7029 3304.0035 3306.0672 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8397 6.8074 IR Inten -- 0.0000 0.0000 42.1619 Raman Activ -- 48.7064 148.8677 0.0000 Depolar (P) -- 0.7500 0.2695 0.4018 Depolar (U) -- 0.8571 0.4245 0.5732 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 4 1 -0.11 -0.32 0.17 -0.10 -0.29 0.15 0.11 0.31 -0.16 5 1 0.05 -0.01 -0.32 0.04 -0.01 -0.23 -0.06 0.02 0.33 6 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 7 1 0.11 -0.32 -0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 8 1 -0.05 -0.01 0.32 0.04 0.01 -0.23 0.06 0.02 -0.33 9 1 -0.11 0.32 0.17 0.10 -0.29 -0.15 -0.11 0.31 0.16 10 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 11 1 0.05 0.01 -0.32 -0.04 -0.01 0.23 0.06 0.02 -0.33 12 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 0.00 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.11 0.32 -0.17 0.10 0.29 -0.15 0.11 0.31 -0.16 16 1 -0.05 0.01 0.32 -0.04 0.01 0.23 -0.06 0.02 0.33 37 38 39 A A A Frequencies -- 3316.8896 3319.4759 3372.5199 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0348 7.4694 IR Inten -- 26.5844 0.0000 6.2336 Raman Activ -- 0.0000 320.2822 0.0000 Depolar (P) -- 0.1045 0.1412 0.6228 Depolar (U) -- 0.1892 0.2474 0.7676 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 4 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 5 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 -0.06 0.03 0.36 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 8 1 0.04 0.01 -0.21 0.04 0.01 -0.26 0.06 0.03 -0.36 9 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 10 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 11 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 0.06 0.03 -0.36 12 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 13 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 16 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 -0.06 0.03 0.36 40 41 42 A A A Frequencies -- 3378.1494 3378.5096 3383.0280 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4889 7.4996 IR Inten -- 0.0000 0.0000 43.2984 Raman Activ -- 124.7937 93.2034 0.0000 Depolar (P) -- 0.6438 0.7500 0.7149 Depolar (U) -- 0.7833 0.8571 0.8337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 4 1 0.09 0.28 -0.14 0.09 0.28 -0.13 -0.09 -0.27 0.13 5 1 0.06 -0.03 -0.35 0.06 -0.03 -0.37 -0.06 0.03 0.36 6 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 7 1 0.09 -0.28 -0.14 -0.09 0.28 0.13 -0.09 0.27 0.13 8 1 0.06 0.03 -0.35 -0.06 -0.03 0.37 -0.06 -0.03 0.36 9 1 -0.09 0.28 0.14 0.09 -0.28 -0.13 -0.09 0.27 0.13 10 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 11 1 -0.06 -0.03 0.35 0.06 0.03 -0.37 -0.06 -0.03 0.36 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.09 -0.28 0.14 -0.09 -0.28 0.13 -0.09 -0.27 0.13 16 1 -0.06 0.03 0.35 -0.06 0.03 0.37 -0.06 0.03 0.36 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 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 -- 393.12206 447.42213 730.17375 X 0.99990 0.00000 -0.01382 Y 0.00000 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19358 0.11862 Rotational constants (GHZ): 4.59079 4.03364 2.47166 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.5 (Joules/Mol) 95.77236 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.44 569.71 603.12 607.16 715.17 (Kelvin) 759.76 826.97 1260.62 1261.29 1302.43 1308.76 1466.33 1564.24 1578.53 1593.33 1633.56 1636.29 1676.07 1758.13 1794.63 1823.11 1968.08 2002.15 2031.44 2035.05 2266.43 2310.64 2413.89 2416.37 2418.16 2492.04 4746.82 4747.53 4753.72 4756.69 4772.26 4775.98 4852.30 4860.40 4860.92 4867.42 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.780 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813392D-57 -57.089700 -131.453893 Total V=0 0.129373D+14 13.111843 30.191134 Vib (Bot) 0.216930D-69 -69.663680 -160.406550 Vib (Bot) 1 0.948170D+00 -0.023114 -0.053221 Vib (Bot) 2 0.451450D+00 -0.345390 -0.795290 Vib (Bot) 3 0.419141D+00 -0.377640 -0.869548 Vib (Bot) 4 0.415451D+00 -0.381480 -0.878390 Vib (Bot) 5 0.331506D+00 -0.479509 -1.104110 Vib (Bot) 6 0.303406D+00 -0.517976 -1.192684 Vib (Bot) 7 0.266503D+00 -0.574298 -1.322371 Vib (V=0) 0.345035D+01 0.537863 1.238476 Vib (V=0) 1 0.157193D+01 0.196432 0.452302 Vib (V=0) 2 0.117365D+01 0.069539 0.160121 Vib (V=0) 3 0.115244D+01 0.061619 0.141882 Vib (V=0) 4 0.115008D+01 0.060727 0.139829 Vib (V=0) 5 0.109991D+01 0.041359 0.095231 Vib (V=0) 6 0.108485D+01 0.035372 0.081446 Vib (V=0) 7 0.106659D+01 0.027997 0.064466 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128287D+06 5.108182 11.762024 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000408 -0.000003029 0.000018905 2 1 -0.000000059 -0.000000445 0.000000732 3 6 0.000015759 0.000002306 -0.000004795 4 1 0.000001664 0.000001984 -0.000001566 5 1 0.000001284 0.000001700 -0.000003195 6 6 -0.000014609 0.000006349 -0.000004793 7 1 -0.000001086 0.000002327 -0.000001555 8 1 -0.000000787 0.000001967 -0.000003194 9 1 0.000001088 -0.000002349 0.000001575 10 6 0.000014576 -0.000006312 0.000004772 11 1 0.000000799 -0.000001974 0.000003201 12 6 0.000000398 0.000003001 -0.000018899 13 1 0.000000059 0.000000447 -0.000000728 14 6 -0.000015761 -0.000002333 0.000004779 15 1 -0.000001646 -0.000001949 0.000001565 16 1 -0.000001271 -0.000001689 0.000003196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018905 RMS 0.000006349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017255 RMS 0.000004849 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 --- -0.04727 0.00876 0.01065 0.01342 0.01374 Eigenvalues --- 0.01683 0.02140 0.02460 0.02621 0.03174 Eigenvalues --- 0.03310 0.03568 0.04130 0.04641 0.04711 Eigenvalues --- 0.05282 0.08260 0.11809 0.12124 0.12431 Eigenvalues --- 0.12505 0.12599 0.13010 0.13504 0.15932 Eigenvalues --- 0.16007 0.18257 0.22095 0.31872 0.35358 Eigenvalues --- 0.35765 0.36309 0.36451 0.37514 0.38645 Eigenvalues --- 0.39098 0.39279 0.39705 0.40343 0.48198 Eigenvalues --- 0.50253 0.512971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 -0.13948 0.13948 0.13742 -0.05198 R6 R7 R8 R9 R10 1 -0.13742 0.05198 -0.01565 -0.01127 0.19675 R11 R12 R13 R14 R15 1 0.37804 0.09495 0.13742 0.19675 0.09495 R16 R17 R18 R19 R20 1 -0.05198 0.01565 0.01127 -0.13742 -0.37804 R21 R22 R23 R24 R25 1 -0.19675 -0.09495 -0.19675 0.05198 -0.09495 R26 R27 R28 R29 R30 1 -0.01565 -0.01127 -0.13948 0.00000 0.13948 R31 R32 A1 A2 A3 1 0.01565 0.01127 0.02053 -0.02053 0.00000 A4 A5 A6 A7 A8 1 0.06345 0.06776 0.01761 -0.06345 -0.06776 A9 A10 A11 A12 A13 1 -0.01761 0.01761 0.06345 0.06776 0.02053 A14 A15 A16 A17 A18 1 0.00000 -0.02053 -0.06345 -0.06776 -0.01761 D1 D2 D3 D4 D5 1 -0.16212 0.11636 -0.16620 0.11229 -0.16212 D6 D7 D8 D9 D10 1 0.11636 -0.16620 0.11229 -0.16212 -0.16620 D11 D12 D13 D14 D15 1 0.11636 0.11229 -0.16620 0.11229 -0.16212 D16 1 0.11636 Angle between quadratic step and forces= 72.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62529 0.00002 0.00000 0.00004 0.00004 2.62534 R3 2.62529 0.00002 0.00000 0.00004 0.00004 2.62534 R4 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05834 R5 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R6 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05834 R7 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R9 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R10 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64331 R11 3.81820 -0.00001 0.00000 -0.00014 -0.00014 3.81806 R12 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R13 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05834 R14 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64331 R15 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R16 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R17 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R18 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R19 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05834 R20 3.81820 -0.00001 0.00000 -0.00014 -0.00014 3.81806 R21 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64331 R22 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R23 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64331 R24 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R25 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R26 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R27 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R28 2.62529 0.00002 0.00000 0.00004 0.00004 2.62534 R29 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R30 2.62529 0.00002 0.00000 0.00004 0.00004 2.62534 R31 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R32 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 A1 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A2 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A3 2.10317 0.00000 0.00000 -0.00003 -0.00003 2.10314 A4 2.07707 0.00000 0.00000 0.00001 0.00001 2.07707 A5 2.07475 0.00000 0.00000 0.00000 0.00000 2.07474 A6 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A7 2.07707 0.00000 0.00000 0.00001 0.00001 2.07707 A8 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07474 A9 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A10 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A11 2.07707 0.00000 0.00000 0.00001 0.00001 2.07707 A12 2.07475 0.00000 0.00000 0.00000 0.00000 2.07474 A13 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A14 2.10317 0.00000 0.00000 -0.00003 -0.00003 2.10314 A15 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A16 2.07707 0.00000 0.00000 0.00001 0.00001 2.07707 A17 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07474 A18 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 D1 0.31556 0.00000 0.00000 0.00001 0.00001 0.31556 D2 2.87104 0.00000 0.00000 -0.00001 -0.00001 2.87103 D3 3.10270 0.00000 0.00000 -0.00002 -0.00002 3.10268 D4 -0.62500 0.00000 0.00000 -0.00004 -0.00004 -0.62503 D5 -0.31556 0.00000 0.00000 -0.00001 -0.00001 -0.31556 D6 -2.87104 0.00000 0.00000 0.00001 0.00001 -2.87103 D7 -3.10270 0.00000 0.00000 0.00002 0.00002 -3.10268 D8 0.62500 0.00000 0.00000 0.00004 0.00004 0.62503 D9 0.31556 0.00000 0.00000 0.00001 0.00001 0.31556 D10 3.10270 0.00000 0.00000 -0.00002 -0.00002 3.10268 D11 2.87104 0.00000 0.00000 -0.00001 -0.00001 2.87103 D12 -0.62500 0.00000 0.00000 -0.00004 -0.00004 -0.62503 D13 -3.10270 0.00000 0.00000 0.00002 0.00002 -3.10268 D14 0.62500 0.00000 0.00000 0.00004 0.00004 0.62503 D15 -0.31556 0.00000 0.00000 -0.00001 -0.00001 -0.31556 D16 -2.87104 0.00000 0.00000 0.00001 0.00001 -2.87103 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000094 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-2.869076D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6768 -DE/DX = 0.0 ! ! R5 R(1,11) 2.7769 -DE/DX = 0.0 ! ! R6 R(1,14) 2.6768 -DE/DX = 0.0 ! ! R7 R(1,16) 2.7769 -DE/DX = 0.0 ! ! R8 R(3,4) 1.076 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R10 R(3,9) 2.4572 -DE/DX = 0.0 ! ! R11 R(3,10) 2.0205 -DE/DX = 0.0 ! ! R12 R(3,11) 2.3923 -DE/DX = 0.0 ! ! R13 R(3,12) 2.6768 -DE/DX = 0.0 ! ! R14 R(4,10) 2.4572 -DE/DX = 0.0 ! ! R15 R(5,10) 2.3923 -DE/DX = 0.0 ! ! R16 R(5,12) 2.7769 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R19 R(6,12) 2.6768 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0205 -DE/DX = 0.0 ! ! R21 R(6,15) 2.4572 -DE/DX = 0.0 ! ! R22 R(6,16) 2.3923 -DE/DX = 0.0 ! ! R23 R(7,14) 2.4572 -DE/DX = 0.0 ! ! R24 R(8,12) 2.7769 -DE/DX = 0.0 ! ! R25 R(8,14) 2.3923 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(10,11) 1.0742 -DE/DX = 0.0 ! ! R28 R(10,12) 1.3892 -DE/DX = 0.0 ! ! R29 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R30 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R31 R(14,15) 1.076 -DE/DX = 0.0 ! ! R32 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1908 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1908 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5028 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0071 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8744 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8194 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.0071 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.8744 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8194 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.8194 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0071 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8744 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.1908 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.5028 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1908 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.0071 -DE/DX = 0.0 ! ! A17 A(12,14,16) 118.8744 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8194 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.08 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4986 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7719 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.8096 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -18.08 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -164.4986 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -177.7719 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 35.8096 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) 18.08 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) 177.7719 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) 164.4986 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) -35.8096 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) -177.7718 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) 35.8096 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -18.08 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 15 15:53:54 2011.