Entering Link 1 = C:\G03W\l1.exe PID= 188. 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 16-Mar-2011 ****************************************** %chk=D:\CHEMISTRY 2010 2011\Computational Lab Mod 3\Cope Arrangement\TSCHAIR_OPT 5b.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- TSCHAIRb_OPT5 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.96521 -1.75262 3.19851 H 1.48448 -2.68818 3.19851 H -0.10464 -1.73455 3.19851 C 1.68631 -0.55098 3.19851 H 1.16703 0.38457 3.19851 C 3.08751 -0.57465 3.19851 H 3.60678 -1.5102 3.19851 H 3.63808 0.34283 3.19851 C 1.00681 -1.72069 0.99913 H 0.51443 -0.77081 0.98514 H 0.43033 -2.62209 1.00519 C 2.40673 -1.78417 1.00953 H 2.89912 -2.73404 1.02352 C 3.16177 -0.60358 1.0016 H 2.66938 0.34629 0.98761 H 4.23064 -0.65205 1.00953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4014 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.463 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4192 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.6212 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.4498 calculate D2E/DX2 analytically ! ! R9 R(2,12) 2.5415 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.4643 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.4014 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.5821 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.5141 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.6137 calculate D2E/DX2 analytically ! ! R16 R(4,14) 2.6469 calculate D2E/DX2 analytically ! ! R17 R(4,15) 2.5806 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.07 calculate D2E/DX2 analytically ! ! R20 R(6,12) 2.5919 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.1984 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.4313 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.4707 calculate D2E/DX2 analytically ! ! R24 R(7,12) 2.5113 calculate D2E/DX2 analytically ! ! R25 R(7,14) 2.4179 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.4391 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.4014 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.4014 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.0 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 120.0 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 120.0 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 120.0 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.0 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 120.0 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 120.0 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 120.0 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 120.0 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 120.0 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 120.0 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 120.0 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 120.0 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D13 D(9,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D14 D(9,12,14,16) -180.0 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) 180.0 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 77 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 0.965209 -1.752624 3.198507 2 1 0 1.484482 -2.688175 3.198507 3 1 0 -0.104639 -1.734553 3.198507 4 6 0 1.686306 -0.550984 3.198507 5 1 0 1.167032 0.384567 3.198507 6 6 0 3.087506 -0.574652 3.198507 7 1 0 3.606780 -1.510203 3.198507 8 1 0 3.638080 0.342827 3.198507 9 6 0 1.006811 -1.720685 0.999132 10 1 0 0.514425 -0.770812 0.985140 11 1 0 0.430325 -2.622088 1.005187 12 6 0 2.406734 -1.784169 1.009527 13 1 0 2.899120 -2.734043 1.023519 14 6 0 3.161769 -0.603584 1.001597 15 1 0 2.669383 0.346290 0.987605 16 1 0 4.230641 -0.652055 1.009534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.401400 2.146700 2.146700 0.000000 5 H 2.146700 3.089097 2.471400 1.070000 0.000000 6 C 2.427296 2.652671 3.396345 1.401400 2.146700 7 H 2.652671 2.427296 3.718193 2.146700 3.089097 8 H 3.396345 3.718193 4.280590 2.146700 2.471400 9 C 2.200000 2.449787 2.464298 2.582085 3.048771 10 H 2.462956 3.084847 2.492194 2.514084 2.580656 11 H 2.419239 2.434392 2.425811 3.267662 3.793859 12 C 2.621187 2.541536 3.331829 2.613693 3.321431 13 H 3.071444 2.594971 3.840849 3.311682 4.178089 14 C 3.312338 3.461968 4.095721 2.646917 3.127592 15 H 3.492526 3.937011 4.112565 2.580625 2.673314 16 H 4.082390 4.059406 4.975747 3.357895 3.905366 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 0.000000 9 C 3.237272 3.411948 4.002363 0.000000 10 H 3.399737 3.874060 3.987029 1.070000 0.000000 11 H 4.007899 4.017064 4.887849 1.070000 1.853294 12 C 2.591913 2.511334 3.291194 1.401400 2.146700 13 H 3.070672 2.594058 3.839761 2.146700 3.089097 14 C 2.198355 2.417934 2.439053 2.427296 2.652671 15 H 2.431264 3.035352 2.413808 2.652671 2.427296 16 H 2.470699 2.432534 2.476393 3.396345 3.718193 11 12 13 14 15 11 H 0.000000 12 C 2.146700 0.000000 13 H 2.471400 1.070000 0.000000 14 C 3.396345 1.401400 2.146700 0.000000 15 H 3.718193 2.146700 3.089097 1.070000 0.000000 16 H 4.280590 2.146700 2.471400 1.070000 1.853294 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 1.617686 0.167284 -0.297704 2 1 0 1.443036 -0.062714 -1.327995 3 1 0 2.465869 -0.246539 0.206516 4 6 0 0.735548 1.010507 0.391301 5 1 0 0.910198 1.240504 1.421592 6 6 0 -0.375333 1.552499 -0.269085 7 1 0 -0.549983 1.322501 -1.299376 8 1 0 -1.048865 2.196318 0.256985 9 6 0 0.373365 -1.544539 0.303401 10 1 0 0.515266 -1.308361 1.337318 11 1 0 1.066752 -2.186313 -0.198834 12 6 0 -0.720629 -1.013323 -0.392953 13 1 0 -0.862530 -1.249501 -1.426870 14 6 0 -1.628772 -0.172779 0.264834 15 1 0 -1.486871 0.063399 1.298751 16 1 0 -2.464061 0.232816 -0.266848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4554670 4.0816842 2.5323658 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 231.6434657167 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) = -231.568816169 A.U. after 13 cycles Convg = 0.9516D-08 -V/T = 2.0019 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 47 vectors were produced by pass 4. 4 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.60D-15 Conv= 1.00D-12. Inverted reduced A of dimension 245 with in-core refinement. Isotropic polarizability for W= 0.000000 67.26 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 -- -11.17316 -11.17106 -11.16965 -11.16750 -11.15513 Alpha occ. eigenvalues -- -11.15458 -1.09798 -1.02380 -0.94848 -0.86588 Alpha occ. eigenvalues -- -0.76117 -0.75975 -0.65720 -0.63560 -0.61444 Alpha occ. eigenvalues -- -0.57172 -0.54059 -0.51210 -0.51080 -0.50622 Alpha occ. eigenvalues -- -0.48302 -0.28622 -0.27806 Alpha virt. eigenvalues -- 0.14018 0.19016 0.26116 0.27767 0.27869 Alpha virt. eigenvalues -- 0.29788 0.33118 0.33244 0.36827 0.37694 Alpha virt. eigenvalues -- 0.38744 0.39461 0.42507 0.52128 0.55074 Alpha virt. eigenvalues -- 0.55905 0.60212 0.90062 0.90496 0.91517 Alpha virt. eigenvalues -- 0.94657 0.96547 1.00412 1.04055 1.04883 Alpha virt. eigenvalues -- 1.05441 1.08194 1.12911 1.13824 1.18456 Alpha virt. eigenvalues -- 1.22320 1.27909 1.30828 1.33239 1.35280 Alpha virt. eigenvalues -- 1.35780 1.37653 1.41724 1.42422 1.43051 Alpha virt. eigenvalues -- 1.49001 1.58727 1.60680 1.66583 1.72937 Alpha virt. eigenvalues -- 1.77232 1.83568 2.16275 2.17091 2.25825 Alpha virt. eigenvalues -- 2.80200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.360846 0.400424 0.390567 0.454923 -0.034769 -0.106823 2 H 0.400424 0.452685 -0.018313 -0.050341 0.001606 0.001525 3 H 0.390567 -0.018313 0.453205 -0.047593 -0.000960 0.002792 4 C 0.454923 -0.050341 -0.047593 5.357248 0.405726 0.457877 5 H -0.034769 0.001606 -0.000960 0.405726 0.443358 -0.034191 6 C -0.106823 0.001525 0.002792 0.457877 -0.034191 5.371844 7 H 0.001547 0.001482 0.000025 -0.051113 0.001614 0.402387 8 H 0.002801 0.000023 -0.000051 -0.047797 -0.001001 0.391938 9 C 0.047064 -0.013445 -0.006064 -0.063512 0.000078 -0.017955 10 H -0.013240 0.000837 -0.000244 -0.004832 0.000552 0.000590 11 H -0.007183 -0.000417 -0.000952 0.000620 -0.000003 0.000111 12 C -0.056294 -0.004381 0.000780 -0.095752 0.000758 -0.061911 13 H 0.000093 0.000614 -0.000002 0.000797 0.000005 0.000207 14 C -0.013930 0.000461 0.000053 -0.053072 0.000270 0.045067 15 H 0.000448 0.000014 -0.000002 -0.003954 0.000524 -0.013435 16 H 0.000056 -0.000003 0.000000 0.000801 -0.000004 -0.006206 7 8 9 10 11 12 1 C 0.001547 0.002801 0.047064 -0.013240 -0.007183 -0.056294 2 H 0.001482 0.000023 -0.013445 0.000837 -0.000417 -0.004381 3 H 0.000025 -0.000051 -0.006064 -0.000244 -0.000952 0.000780 4 C -0.051113 -0.047797 -0.063512 -0.004832 0.000620 -0.095752 5 H 0.001614 -0.001001 0.000078 0.000552 -0.000003 0.000758 6 C 0.402387 0.391938 -0.017955 0.000590 0.000111 -0.061911 7 H 0.455808 -0.018298 0.000592 0.000016 -0.000005 -0.005406 8 H -0.018298 0.455090 0.000107 -0.000004 0.000000 0.000701 9 C 0.000592 0.000107 5.370824 0.401276 0.391448 0.457262 10 H 0.000016 -0.000004 0.401276 0.453989 -0.018162 -0.050685 11 H -0.000005 0.000000 0.391448 -0.018162 0.454250 -0.047763 12 C -0.005406 0.000701 0.457262 -0.050685 -0.047763 5.360345 13 H 0.000539 -0.000004 -0.034483 0.001614 -0.000971 0.405588 14 C -0.014721 -0.006683 -0.106748 0.001446 0.002794 0.456044 15 H 0.000914 -0.000557 0.001544 0.001490 0.000022 -0.050670 16 H -0.000407 -0.000833 0.002800 0.000025 -0.000051 -0.047931 13 14 15 16 1 C 0.000093 -0.013930 0.000448 0.000056 2 H 0.000614 0.000461 0.000014 -0.000003 3 H -0.000002 0.000053 -0.000002 0.000000 4 C 0.000797 -0.053072 -0.003954 0.000801 5 H 0.000005 0.000270 0.000524 -0.000004 6 C 0.000207 0.045067 -0.013435 -0.006206 7 H 0.000539 -0.014721 0.000914 -0.000407 8 H -0.000004 -0.006683 -0.000557 -0.000833 9 C -0.034483 -0.106748 0.001544 0.002800 10 H 0.001614 0.001446 0.001490 0.000025 11 H -0.000971 0.002794 0.000022 -0.000051 12 C 0.405588 0.456044 -0.050670 -0.047931 13 H 0.443468 -0.034576 0.001609 -0.000974 14 C -0.034576 5.359622 0.400871 0.391236 15 H 0.001609 0.400871 0.452746 -0.018342 16 H -0.000974 0.391236 -0.018342 0.454710 Mulliken atomic charges: 1 1 C -0.426531 2 H 0.227229 3 H 0.226758 4 C -0.260027 5 H 0.216437 6 C -0.433819 7 H 0.225025 8 H 0.224568 9 C -0.430790 10 H 0.225333 11 H 0.226261 12 C -0.260685 13 H 0.216476 14 C -0.428136 15 H 0.226777 16 H 0.225123 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.027456 2 H 0.000000 3 H 0.000000 4 C -0.043590 5 H 0.000000 6 C 0.015775 7 H 0.000000 8 H 0.000000 9 C 0.020804 10 H 0.000000 11 H 0.000000 12 C -0.044209 13 H 0.000000 14 C 0.023764 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.005135 2 H 0.028784 3 H 0.052377 4 C -0.159628 5 H 0.035578 6 C -0.037399 7 H 0.029885 8 H 0.055398 9 C -0.037419 10 H 0.028574 11 H 0.057392 12 C -0.157248 13 H 0.035842 14 C -0.007988 15 H 0.029943 16 H 0.051044 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.076026 2 H 0.000000 3 H 0.000000 4 C -0.124051 5 H 0.000000 6 C 0.047885 7 H 0.000000 8 H 0.000000 9 C 0.048548 10 H 0.000000 11 H 0.000000 12 C -0.121406 13 H 0.000000 14 C 0.072999 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 563.7213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0517 Y= -0.0423 Z= 0.0040 Tot= 0.0669 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0666 YY= -43.5505 ZZ= -35.9566 XY= -5.3963 XZ= 1.2567 YZ= 1.9353 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4580 YY= -4.0259 ZZ= 3.5679 XY= -5.3963 XZ= 1.2567 YZ= 1.9353 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3095 YYY= -0.1434 ZZZ= 0.0358 XYY= 0.1088 XXY= -0.0099 XXZ= -0.0233 XZZ= -0.0601 YZZ= -0.0363 YYZ= 0.1659 XYZ= 0.0330 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -337.5643 YYYY= -360.6164 ZZZZ= -93.4297 XXXY= -22.3953 XXXZ= 9.0140 YYYX= -23.4980 YYYZ= 10.9636 ZZZX= 2.7550 ZZZY= 4.2883 XXYY= -117.8317 XXZZ= -72.2130 YYZZ= -71.8037 XXYZ= 3.0433 YYXZ= 0.6705 ZZXY= -2.0420 N-N= 2.316434657167D+02 E-N=-1.001470987797D+03 KE= 2.311346591438D+02 Exact polarizability: 76.319 -2.552 71.837 -2.785 -3.547 53.633 Approx polarizability: 74.977 -6.065 68.062 -1.295 -1.466 50.416 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010439307 0.041696906 -0.037545019 2 1 -0.004223788 -0.001262081 0.014504519 3 1 -0.001580033 -0.004631543 0.010010539 4 6 0.017357830 -0.026678896 0.072566350 5 1 -0.001288990 0.002010906 -0.000741814 6 6 -0.037269285 0.013043954 -0.035032375 7 1 0.003271603 0.003215969 0.016270521 8 1 0.004784304 -0.001173419 0.011015018 9 6 0.037805393 -0.016493196 0.035759737 10 1 -0.003315861 -0.003055615 -0.014095164 11 1 -0.004656482 0.001146247 -0.011959453 12 6 -0.014723089 0.027872752 -0.074308594 13 1 0.001119313 -0.002123246 0.000786772 14 6 -0.013622106 -0.039066933 0.037528313 15 1 0.004180558 0.000945593 -0.015254615 16 1 0.001721326 0.004552603 -0.009504737 ------------------------------------------------------------------- Cartesian Forces: Max 0.074308594 RMS 0.023490388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030887037 RMS 0.010158017 Search for a saddle point. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04712 0.00769 0.01233 0.01354 0.01392 Eigenvalues --- 0.01838 0.01935 0.02113 0.02187 0.02252 Eigenvalues --- 0.02361 0.02790 0.02869 0.03485 0.03906 Eigenvalues --- 0.04084 0.07992 0.10661 0.10750 0.11144 Eigenvalues --- 0.12156 0.12199 0.12229 0.12267 0.14717 Eigenvalues --- 0.14891 0.18210 0.18269 0.25780 0.37174 Eigenvalues --- 0.37469 0.37922 0.38651 0.38913 0.39583 Eigenvalues --- 0.40455 0.40674 0.40928 0.40961 0.42762 Eigenvalues --- 0.44575 0.477811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00833 0.00449 0.14158 -0.36850 -0.11546 R6 R7 R8 R9 R10 1 -0.14399 -0.12018 -0.11014 0.02234 -0.16718 R11 R12 R13 R14 R15 1 -0.00009 -0.14280 -0.11547 0.02600 0.00501 R16 R17 R18 R19 R20 1 0.12292 -0.02883 -0.00743 -0.00336 0.11837 R21 R22 R23 R24 R25 1 0.36870 0.10013 0.17367 -0.03375 0.09981 R26 R27 R28 R29 R30 1 0.15453 0.00834 0.00253 0.14290 0.00018 R31 R32 R33 A1 A2 1 -0.14125 -0.00760 -0.00501 0.03011 -0.03084 A3 A4 A5 A6 A7 1 0.00073 -0.02420 -0.00114 0.02534 0.03353 A8 A9 A10 A11 A12 1 0.00158 -0.03511 0.03313 -0.03203 -0.00110 A13 A14 A15 A16 A17 1 -0.02718 0.00479 0.02238 0.03236 -0.00127 A18 D1 D2 D3 D4 1 -0.03109 0.09845 0.10424 -0.20637 -0.20057 D5 D6 D7 D8 D9 1 0.09499 -0.21632 0.10078 -0.21052 0.10005 D10 D11 D12 D13 D14 1 0.09238 -0.21070 -0.21837 0.10527 -0.20002 D15 D16 1 0.09760 -0.20769 RFO step: Lambda0=1.349511374D-06 Lambda=-4.41847523D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.02409706 RMS(Int)= 0.00083975 Iteration 2 RMS(Cart)= 0.00060877 RMS(Int)= 0.00064499 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00064499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00112 0.00000 0.00087 0.00100 2.02300 R2 2.02201 -0.00216 0.00000 0.00003 0.00014 2.02215 R3 2.64826 -0.03079 0.00000 -0.02244 -0.02243 2.62584 R4 4.15740 -0.00239 0.00000 -0.05032 -0.04938 4.10802 R5 4.65431 -0.00781 0.00000 -0.03444 -0.03469 4.61962 R6 4.57170 0.01011 0.00000 0.03727 0.03705 4.60875 R7 4.95333 0.00159 0.00000 0.01906 0.01912 4.97244 R8 4.62943 -0.00669 0.00000 -0.02810 -0.02843 4.60100 R9 4.80281 0.00650 0.00000 0.04675 0.04687 4.84967 R10 4.65685 0.00811 0.00000 0.02182 0.02159 4.67843 R11 2.02201 0.00238 0.00000 0.00313 0.00313 2.02514 R12 2.64826 -0.03017 0.00000 -0.02140 -0.02138 2.62688 R13 4.87943 0.00443 0.00000 0.03365 0.03376 4.91319 R14 4.75093 0.00770 0.00000 0.05566 0.05571 4.80664 R15 4.93916 0.01820 0.00000 0.09368 0.09299 5.03216 R16 5.00195 -0.00025 0.00000 0.01037 0.01044 5.01239 R17 4.87668 0.00502 0.00000 0.03918 0.03928 4.91596 R18 2.02201 -0.00011 0.00000 0.00030 0.00040 2.02240 R19 2.02201 -0.00248 0.00000 -0.00051 -0.00042 2.02159 R20 4.89801 0.00323 0.00000 0.02846 0.02853 4.92653 R21 4.15429 -0.00192 0.00000 -0.05137 -0.05048 4.10380 R22 4.59442 -0.00455 0.00000 -0.01886 -0.01918 4.57524 R23 4.66894 0.00760 0.00000 0.01790 0.01769 4.68663 R24 4.74573 0.00712 0.00000 0.05496 0.05504 4.80077 R25 4.56923 -0.00500 0.00000 -0.01997 -0.02022 4.54901 R26 4.60914 0.00909 0.00000 0.03002 0.02983 4.63897 R27 2.02201 0.00137 0.00000 0.00102 0.00113 2.02313 R28 2.02201 -0.00274 0.00000 -0.00083 -0.00073 2.02128 R29 2.64826 -0.03089 0.00000 -0.02248 -0.02245 2.62581 R30 2.02201 0.00241 0.00000 0.00317 0.00317 2.02518 R31 2.64826 -0.03063 0.00000 -0.02173 -0.02171 2.62656 R32 2.02201 0.00033 0.00000 0.00060 0.00072 2.02273 R33 2.02201 -0.00203 0.00000 0.00019 0.00029 2.02230 A1 2.09440 -0.00392 0.00000 -0.01156 -0.01291 2.08149 A2 2.09440 -0.00136 0.00000 -0.00308 -0.00453 2.08986 A3 2.09440 0.00528 0.00000 0.01464 0.01328 2.10768 A4 2.09440 -0.00186 0.00000 -0.00259 -0.00274 2.09166 A5 2.09440 0.00342 0.00000 0.00494 0.00422 2.09862 A6 2.09440 -0.00156 0.00000 -0.00235 -0.00249 2.09190 A7 2.09440 -0.00207 0.00000 -0.00429 -0.00577 2.08863 A8 2.09440 0.00609 0.00000 0.01515 0.01374 2.10813 A9 2.09440 -0.00402 0.00000 -0.01087 -0.01226 2.08214 A10 2.09440 -0.00361 0.00000 -0.01121 -0.01252 2.08187 A11 2.09440 -0.00218 0.00000 -0.00418 -0.00556 2.08883 A12 2.09440 0.00579 0.00000 0.01538 0.01405 2.10845 A13 2.09440 -0.00191 0.00000 -0.00262 -0.00277 2.09163 A14 2.09440 0.00385 0.00000 0.00537 0.00465 2.09905 A15 2.09440 -0.00194 0.00000 -0.00275 -0.00290 2.09150 A16 2.09440 -0.00086 0.00000 -0.00254 -0.00406 2.09034 A17 2.09440 0.00522 0.00000 0.01417 0.01273 2.10712 A18 2.09440 -0.00436 0.00000 -0.01163 -0.01306 2.08134 D1 3.14159 0.00750 0.00000 0.04479 0.04491 -3.09668 D2 0.00000 0.01862 0.00000 0.09311 0.09321 0.09321 D3 0.00000 -0.00799 0.00000 -0.05356 -0.05367 -0.05367 D4 3.14159 0.00314 0.00000 -0.00524 -0.00537 3.13623 D5 0.00000 -0.01835 0.00000 -0.09255 -0.09263 -0.09263 D6 3.14159 -0.00308 0.00000 0.00735 0.00744 -3.13415 D7 3.14159 -0.00723 0.00000 -0.04423 -0.04432 3.09728 D8 0.00000 0.00804 0.00000 0.05567 0.05575 0.05575 D9 -3.14159 0.00696 0.00000 0.04238 0.04249 -3.09911 D10 0.00000 0.01812 0.00000 0.09076 0.09086 0.09086 D11 0.00000 -0.00796 0.00000 -0.05447 -0.05458 -0.05458 D12 3.14159 0.00320 0.00000 -0.00609 -0.00621 3.13539 D13 0.00000 -0.01879 0.00000 -0.09504 -0.09515 -0.09515 D14 3.14159 -0.00321 0.00000 0.00606 0.00616 -3.13543 D15 3.14159 -0.00763 0.00000 -0.04666 -0.04678 3.09481 D16 0.00000 0.00795 0.00000 0.05443 0.05453 0.05453 Item Value Threshold Converged? Maximum Force 0.030887 0.000450 NO RMS Force 0.010158 0.000300 NO Maximum Displacement 0.079686 0.001800 NO RMS Displacement 0.024364 0.001200 NO Predicted change in Energy=-1.646784D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966273 -1.731839 3.183603 2 1 0 1.484277 -2.668307 3.210585 3 1 0 -0.103273 -1.724603 3.216468 4 6 0 1.686585 -0.544262 3.223777 5 1 0 1.168266 0.393593 3.238571 6 6 0 3.076001 -0.566569 3.186865 7 1 0 3.591661 -1.503981 3.213353 8 1 0 3.639408 0.342060 3.224137 9 6 0 1.020288 -1.734551 1.010407 10 1 0 0.526603 -0.785313 0.972984 11 1 0 0.435826 -2.629811 0.979009 12 6 0 2.408453 -1.789672 0.983483 13 1 0 2.904481 -2.739642 0.981351 14 6 0 3.156829 -0.618925 1.017362 15 1 0 2.662150 0.329391 0.976034 16 1 0 4.226140 -0.652510 0.991305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070527 0.000000 3 H 1.070075 1.846869 0.000000 4 C 1.389533 2.133698 2.144026 0.000000 5 H 2.135717 3.078292 2.470639 1.071656 0.000000 6 C 2.410149 2.636560 3.383741 1.390086 2.136361 7 H 2.635426 2.407640 3.701516 2.133186 3.078030 8 H 3.383542 3.702307 4.275374 2.144548 2.471722 9 C 2.173868 2.434742 2.475720 2.599951 3.084738 10 H 2.444597 3.077282 2.512415 2.543567 2.633331 11 H 2.438844 2.465900 2.473105 3.309515 3.844874 12 C 2.631303 2.566337 3.361432 2.662904 3.374927 13 H 3.101972 2.644154 3.882349 3.366220 4.233987 14 C 3.275624 3.436222 4.084955 2.652444 3.148547 15 H 3.463818 3.920051 4.109259 2.601413 2.711989 16 H 4.074047 4.062813 4.984431 3.383044 3.936385 6 7 8 9 10 6 C 0.000000 7 H 1.070209 0.000000 8 H 1.069777 1.846689 0.000000 9 C 3.213582 3.393832 4.009078 0.000000 10 H 3.383570 3.863977 4.003526 1.070596 0.000000 11 H 4.012745 4.027292 4.912795 1.069613 1.846740 12 C 2.607009 2.540457 3.328673 1.389520 2.133121 13 H 3.100961 2.642141 3.881635 2.135706 3.077950 14 C 2.171639 2.407235 2.454839 2.410286 2.635857 15 H 2.421114 3.038230 2.451359 2.637566 2.408971 16 H 2.480058 2.462735 2.513755 3.383588 3.701965 11 12 13 14 15 11 H 0.000000 12 C 2.144088 0.000000 13 H 2.471098 1.071677 0.000000 14 C 3.383635 1.389914 2.135981 0.000000 15 H 3.703162 2.134209 3.078591 1.070383 0.000000 16 H 4.275085 2.144104 2.470426 1.070155 1.846734 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 1.573721 -0.335501 -0.292787 2 1 0 1.345969 -0.495862 -1.326442 3 1 0 2.286533 -0.970716 0.190391 4 6 0 1.032512 0.758971 0.370557 5 1 0 1.292082 0.944299 1.393652 6 6 0 0.112086 1.580721 -0.269663 7 1 0 -0.114446 1.418129 -1.302907 8 1 0 -0.304945 2.429498 0.230424 9 6 0 -0.112052 -1.574365 0.298051 10 1 0 0.090949 -1.398392 1.334390 11 1 0 0.321779 -2.425600 -0.182847 12 6 0 -1.021099 -0.764889 -0.372135 13 1 0 -1.255596 -0.962935 -1.398917 14 6 0 -1.583625 0.334279 0.266030 15 1 0 -1.382867 0.506872 1.303155 16 1 0 -2.288716 0.959405 -0.241215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5165460 4.0691554 2.5309513 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1991253962 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) = -231.585232318 A.U. after 13 cycles Convg = 0.9785D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006462150 0.027594741 -0.032116107 2 1 -0.004379405 -0.001171449 0.012723108 3 1 -0.001340553 -0.003369526 0.008072846 4 6 0.010790090 -0.015636336 0.059854338 5 1 -0.000854564 0.001346345 -0.000954598 6 6 -0.023878130 0.009168256 -0.030382292 7 1 0.003453148 0.003123031 0.014363073 8 1 0.003649171 -0.000580408 0.009016922 9 6 0.024265014 -0.011454981 0.030815229 10 1 -0.003358375 -0.003196972 -0.012483205 11 1 -0.003613910 0.000440920 -0.009808084 12 6 -0.008883744 0.016452618 -0.061261779 13 1 0.000754342 -0.001408416 0.000977797 14 6 -0.008689356 -0.025600532 0.032141449 15 1 0.004244140 0.000972132 -0.013294237 16 1 0.001379980 0.003320578 -0.007664459 ------------------------------------------------------------------- Cartesian Forces: Max 0.061261779 RMS 0.018278179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018452979 RMS 0.007100362 Search for a saddle point. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04707 0.00803 0.01233 0.01354 0.01392 Eigenvalues --- 0.01778 0.01934 0.02113 0.02203 0.02252 Eigenvalues --- 0.02358 0.02790 0.02918 0.03483 0.03906 Eigenvalues --- 0.04072 0.07966 0.10640 0.10728 0.11133 Eigenvalues --- 0.12117 0.12167 0.12200 0.12243 0.14703 Eigenvalues --- 0.14878 0.18212 0.18265 0.25773 0.37154 Eigenvalues --- 0.37451 0.37917 0.38633 0.38907 0.39570 Eigenvalues --- 0.40456 0.40672 0.40926 0.40960 0.42761 Eigenvalues --- 0.44555 0.479481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00852 0.00445 0.14192 -0.36733 -0.11588 R6 R7 R8 R9 R10 1 -0.14398 -0.12115 -0.11068 0.02226 -0.16722 R11 R12 R13 R14 R15 1 -0.00009 -0.14320 -0.11565 0.02556 0.00447 R16 R17 R18 R19 R20 1 0.12410 -0.02882 -0.00760 -0.00325 0.11879 R21 R22 R23 R24 R25 1 0.36770 0.10054 0.17358 -0.03354 0.10020 R26 R27 R28 R29 R30 1 0.15430 0.00855 0.00247 0.14314 0.00018 R31 R32 R33 A1 A2 1 -0.14180 -0.00774 -0.00494 0.02154 -0.03956 A3 A4 A5 A6 A7 1 -0.00784 -0.02427 -0.00122 0.02526 0.04230 A8 A9 A10 A11 A12 1 0.01061 -0.02602 0.02442 -0.04061 -0.00980 A13 A14 A15 A16 A17 1 -0.02682 0.00441 0.02273 0.04118 0.00763 A18 D1 D2 D3 D4 1 -0.02215 0.09894 0.10377 -0.20560 -0.20078 D5 D6 D7 D8 D9 1 0.09525 -0.21618 0.10145 -0.20999 0.10060 D10 D11 D12 D13 D14 1 0.09221 -0.21001 -0.21840 0.10522 -0.20009 D15 D16 1 0.09821 -0.20710 RFO step: Lambda0=2.719950946D-07 Lambda=-3.29511742D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.02238165 RMS(Int)= 0.00080094 Iteration 2 RMS(Cart)= 0.00054811 RMS(Int)= 0.00064318 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00064318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02300 0.00072 0.00000 0.00065 0.00076 2.02377 R2 2.02215 -0.00115 0.00000 0.00084 0.00090 2.02305 R3 2.62584 -0.01838 0.00000 -0.01114 -0.01111 2.61473 R4 4.10802 -0.00318 0.00000 -0.05444 -0.05372 4.05430 R5 4.61962 -0.00620 0.00000 -0.03232 -0.03256 4.58706 R6 4.60875 0.00747 0.00000 0.03076 0.03064 4.63938 R7 4.97244 0.00182 0.00000 0.01750 0.01748 4.98992 R8 4.60100 -0.00530 0.00000 -0.02645 -0.02675 4.57424 R9 4.84967 0.00604 0.00000 0.05122 0.05138 4.90106 R10 4.67843 0.00564 0.00000 0.01437 0.01425 4.69268 R11 2.02514 0.00158 0.00000 0.00213 0.00213 2.02727 R12 2.62688 -0.01802 0.00000 -0.01061 -0.01058 2.61630 R13 4.91319 0.00414 0.00000 0.03166 0.03171 4.94491 R14 4.80664 0.00711 0.00000 0.06039 0.06048 4.86713 R15 5.03216 0.01416 0.00000 0.08931 0.08870 5.12086 R16 5.01239 0.00041 0.00000 0.00936 0.00936 5.02176 R17 4.91596 0.00481 0.00000 0.04310 0.04326 4.95921 R18 2.02240 -0.00003 0.00000 0.00041 0.00049 2.02290 R19 2.02159 -0.00133 0.00000 0.00053 0.00058 2.02216 R20 4.92653 0.00321 0.00000 0.02722 0.02723 4.95376 R21 4.10380 -0.00292 0.00000 -0.05458 -0.05391 4.04989 R22 4.57524 -0.00361 0.00000 -0.01753 -0.01781 4.55743 R23 4.68663 0.00520 0.00000 0.01110 0.01099 4.69762 R24 4.80077 0.00673 0.00000 0.06042 0.06055 4.86132 R25 4.54901 -0.00389 0.00000 -0.01754 -0.01778 4.53124 R26 4.63897 0.00658 0.00000 0.02384 0.02374 4.66272 R27 2.02313 0.00087 0.00000 0.00069 0.00079 2.02392 R28 2.02128 -0.00150 0.00000 0.00035 0.00040 2.02168 R29 2.62581 -0.01845 0.00000 -0.01103 -0.01098 2.61483 R30 2.02518 0.00160 0.00000 0.00215 0.00215 2.02733 R31 2.62656 -0.01831 0.00000 -0.01087 -0.01084 2.61572 R32 2.02273 0.00025 0.00000 0.00059 0.00069 2.02342 R33 2.02230 -0.00106 0.00000 0.00092 0.00098 2.02328 A1 2.08149 -0.00323 0.00000 -0.01152 -0.01288 2.06860 A2 2.08986 -0.00118 0.00000 -0.00372 -0.00524 2.08463 A3 2.10768 0.00329 0.00000 0.00679 0.00543 2.11311 A4 2.09166 -0.00132 0.00000 -0.00224 -0.00240 2.08926 A5 2.09862 0.00209 0.00000 0.00235 0.00158 2.10020 A6 2.09190 -0.00113 0.00000 -0.00220 -0.00235 2.08955 A7 2.08863 -0.00163 0.00000 -0.00431 -0.00583 2.08280 A8 2.10813 0.00380 0.00000 0.00674 0.00533 2.11347 A9 2.08214 -0.00329 0.00000 -0.01111 -0.01252 2.06962 A10 2.08187 -0.00302 0.00000 -0.01127 -0.01264 2.06923 A11 2.08883 -0.00168 0.00000 -0.00418 -0.00564 2.08320 A12 2.10845 0.00364 0.00000 0.00717 0.00580 2.11425 A13 2.09163 -0.00135 0.00000 -0.00239 -0.00255 2.08908 A14 2.09905 0.00235 0.00000 0.00259 0.00182 2.10087 A15 2.09150 -0.00137 0.00000 -0.00229 -0.00245 2.08905 A16 2.09034 -0.00086 0.00000 -0.00350 -0.00505 2.08528 A17 2.10712 0.00323 0.00000 0.00631 0.00489 2.11201 A18 2.08134 -0.00352 0.00000 -0.01163 -0.01305 2.06829 D1 -3.09668 0.00634 0.00000 0.04468 0.04466 -3.05202 D2 0.09321 0.01501 0.00000 0.09472 0.09471 0.18792 D3 -0.05367 -0.00703 0.00000 -0.05589 -0.05587 -0.10954 D4 3.13623 0.00164 0.00000 -0.00585 -0.00582 3.13040 D5 -0.09263 -0.01479 0.00000 -0.09427 -0.09424 -0.18687 D6 -3.13415 -0.00158 0.00000 0.00736 0.00731 -3.12684 D7 3.09728 -0.00612 0.00000 -0.04422 -0.04419 3.05309 D8 0.05575 0.00709 0.00000 0.05741 0.05737 0.11312 D9 -3.09911 0.00591 0.00000 0.04282 0.04280 -3.05630 D10 0.09086 0.01462 0.00000 0.09285 0.09285 0.18371 D11 -0.05458 -0.00704 0.00000 -0.05719 -0.05717 -0.11175 D12 3.13539 0.00167 0.00000 -0.00715 -0.00713 3.12826 D13 -0.09515 -0.01519 0.00000 -0.09630 -0.09629 -0.19144 D14 -3.13543 -0.00169 0.00000 0.00592 0.00588 -3.12955 D15 3.09481 -0.00648 0.00000 -0.04627 -0.04625 3.04857 D16 0.05453 0.00702 0.00000 0.05595 0.05592 0.11045 Item Value Threshold Converged? Maximum Force 0.018453 0.000450 NO RMS Force 0.007100 0.000300 NO Maximum Displacement 0.075356 0.001800 NO RMS Displacement 0.022555 0.001200 NO Predicted change in Energy=-1.227110D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965033 -1.715217 3.167340 2 1 0 1.479463 -2.652880 3.222495 3 1 0 -0.103505 -1.713750 3.232927 4 6 0 1.687054 -0.537620 3.247698 5 1 0 1.170167 0.401998 3.276123 6 6 0 3.069434 -0.558653 3.174293 7 1 0 3.583305 -1.496145 3.228630 8 1 0 3.640557 0.343227 3.248504 9 6 0 1.028772 -1.748032 1.023096 10 1 0 0.532165 -0.801165 0.960702 11 1 0 0.441073 -2.639304 0.954010 12 6 0 2.410184 -1.795092 0.958792 13 1 0 2.909381 -2.744533 0.941474 14 6 0 3.154366 -0.630411 1.034069 15 1 0 2.659399 0.316535 0.964734 16 1 0 4.223117 -0.653900 0.974407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070930 0.000000 3 H 1.070551 1.840615 0.000000 4 C 1.383657 2.125571 2.142336 0.000000 5 H 2.129909 3.070964 2.469918 1.072783 0.000000 6 C 2.401289 2.629851 3.377163 1.384487 2.130830 7 H 2.628135 2.400879 3.693228 2.124829 3.070576 8 H 3.376716 3.694274 4.271931 2.142911 2.471243 9 C 2.145441 2.420584 2.483260 2.616732 3.117491 10 H 2.427368 3.072772 2.529801 2.575573 2.686228 11 H 2.455056 2.494887 2.519262 3.351201 3.895293 12 C 2.640553 2.593528 3.390714 2.709842 3.425620 13 H 3.129609 2.693718 3.923105 3.418072 4.286736 14 C 3.243582 3.418316 4.077048 2.657399 3.166974 15 H 3.442436 3.912436 4.111009 2.624302 2.750934 16 H 4.068226 4.071543 4.994383 3.407784 3.966525 6 7 8 9 10 6 C 0.000000 7 H 1.070470 0.000000 8 H 1.070083 1.840371 0.000000 9 C 3.194773 3.384296 4.018361 0.000000 10 H 3.375875 3.864705 4.025639 1.071013 0.000000 11 H 4.020827 4.044049 4.939321 1.069827 1.840408 12 C 2.621419 2.572497 3.365859 1.383709 2.124818 13 H 3.128764 2.691417 3.923170 2.129875 3.070538 14 C 2.143111 2.397828 2.467403 2.401530 2.628779 15 H 2.411687 3.043786 2.485757 2.631499 2.402997 16 H 2.485871 2.490032 2.550521 3.376883 3.693914 11 12 13 14 15 11 H 0.000000 12 C 2.142456 0.000000 13 H 2.470582 1.072816 0.000000 14 C 3.376984 1.384180 2.130282 0.000000 15 H 3.695683 2.126291 3.071346 1.070750 0.000000 16 H 4.271547 2.142263 2.469359 1.070673 1.840394 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 1.417231 -0.729985 -0.287832 2 1 0 1.169432 -0.823900 -1.325458 3 1 0 1.975817 -1.515819 0.177491 4 6 0 1.219279 0.480899 0.351763 5 1 0 1.542016 0.604699 1.367330 6 6 0 0.505590 1.491450 -0.269718 7 1 0 0.257342 1.396902 -1.306704 8 1 0 0.356645 2.437248 0.208150 9 6 0 -0.504615 -1.486827 0.292355 10 1 0 -0.271006 -1.377097 1.331804 11 1 0 -0.342760 -2.437613 -0.170613 12 6 0 -1.211366 -0.487671 -0.353276 13 1 0 -1.516604 -0.626097 -1.372395 14 6 0 -1.424944 0.731212 0.266938 15 1 0 -1.198216 0.839680 1.307772 16 1 0 -1.979707 1.507536 -0.218757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5572380 4.0576931 2.5249910 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4425787393 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) = -231.597391537 A.U. after 13 cycles Convg = 0.6048D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004225844 0.017929420 -0.026291570 2 1 -0.004331919 -0.001132870 0.010766660 3 1 -0.001087114 -0.002461662 0.006106752 4 6 0.006605481 -0.008890030 0.047986268 5 1 -0.000570241 0.000918372 -0.001030025 6 6 -0.015191119 0.006037596 -0.025144072 7 1 0.003472605 0.002947811 0.012216078 8 1 0.002802389 -0.000241668 0.006898872 9 6 0.015486962 -0.007517420 0.025395392 10 1 -0.003309917 -0.003118222 -0.010673604 11 1 -0.002798590 0.000045911 -0.007539229 12 6 -0.005300815 0.009436418 -0.049138920 13 1 0.000516532 -0.000947573 0.001042165 14 6 -0.005746718 -0.016461728 0.026329364 15 1 0.004154730 0.001006303 -0.011135823 16 1 0.001071890 0.002449340 -0.005788308 ------------------------------------------------------------------- Cartesian Forces: Max 0.049138920 RMS 0.014155650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011834291 RMS 0.005011148 Search for a saddle point. Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04694 0.00855 0.01233 0.01353 0.01391 Eigenvalues --- 0.01716 0.01931 0.02112 0.02224 0.02274 Eigenvalues --- 0.02349 0.02789 0.03069 0.03476 0.03904 Eigenvalues --- 0.04063 0.07937 0.10576 0.10660 0.11103 Eigenvalues --- 0.12004 0.12075 0.12113 0.12160 0.14661 Eigenvalues --- 0.14840 0.18198 0.18257 0.25751 0.37096 Eigenvalues --- 0.37400 0.37900 0.38575 0.38890 0.39532 Eigenvalues --- 0.40456 0.40669 0.40918 0.40955 0.42756 Eigenvalues --- 0.44497 0.481511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00866 0.00423 0.14223 -0.36661 -0.11625 R6 R7 R8 R9 R10 1 -0.14386 -0.12237 -0.11115 0.02193 -0.16701 R11 R12 R13 R14 R15 1 -0.00009 -0.14356 -0.11607 0.02485 0.00370 R16 R17 R18 R19 R20 1 0.12551 -0.02874 -0.00774 -0.00295 0.11938 R21 R22 R23 R24 R25 1 0.36763 0.10104 0.17323 -0.03333 0.10075 R26 R27 R28 R29 R30 1 0.15381 0.00870 0.00226 0.14336 0.00018 R31 R32 R33 A1 A2 1 -0.14231 -0.00782 -0.00466 0.01278 -0.04836 A3 A4 A5 A6 A7 1 -0.01651 -0.02434 -0.00120 0.02512 0.05130 A8 A9 A10 A11 A12 1 0.01971 -0.01670 0.01542 -0.04938 -0.01870 A13 A14 A15 A16 A17 1 -0.02644 0.00410 0.02303 0.05012 0.01653 A18 D1 D2 D3 D4 1 -0.01307 0.09892 0.10257 -0.20396 -0.20030 D5 D6 D7 D8 D9 1 0.09546 -0.21543 0.10190 -0.20899 0.10062 D10 D11 D12 D13 D14 1 0.09133 -0.20846 -0.21776 0.10509 -0.19952 D15 D16 1 0.09859 -0.20602 RFO step: Lambda0=8.559883889D-09 Lambda=-2.36739465D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.434 Iteration 1 RMS(Cart)= 0.02072948 RMS(Int)= 0.00073956 Iteration 2 RMS(Cart)= 0.00048090 RMS(Int)= 0.00060809 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00060809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02377 0.00044 0.00000 0.00056 0.00067 2.02443 R2 2.02305 -0.00043 0.00000 0.00160 0.00158 2.02462 R3 2.61473 -0.01048 0.00000 -0.00375 -0.00365 2.61108 R4 4.05430 -0.00328 0.00000 -0.05538 -0.05481 3.99949 R5 4.58706 -0.00472 0.00000 -0.02746 -0.02765 4.55941 R6 4.63938 0.00524 0.00000 0.02241 0.02245 4.66184 R7 4.98992 0.00170 0.00000 0.01656 0.01642 5.00634 R8 4.57424 -0.00403 0.00000 -0.02221 -0.02249 4.55175 R9 4.90106 0.00550 0.00000 0.06011 0.06026 4.96131 R10 4.69268 0.00370 0.00000 0.00641 0.00645 4.69913 R11 2.02727 0.00105 0.00000 0.00159 0.00159 2.02886 R12 2.61630 -0.01027 0.00000 -0.00376 -0.00366 2.61264 R13 4.94491 0.00350 0.00000 0.02992 0.02985 4.97476 R14 4.86713 0.00638 0.00000 0.06907 0.06914 4.93626 R15 5.12086 0.01057 0.00000 0.08281 0.08223 5.20309 R16 5.02176 0.00064 0.00000 0.00891 0.00882 5.03057 R17 4.95921 0.00449 0.00000 0.05078 0.05090 5.01011 R18 2.02290 0.00001 0.00000 0.00054 0.00061 2.02351 R19 2.02216 -0.00048 0.00000 0.00159 0.00156 2.02373 R20 4.95376 0.00281 0.00000 0.02631 0.02622 4.97998 R21 4.04989 -0.00315 0.00000 -0.05426 -0.05373 3.99616 R22 4.55743 -0.00275 0.00000 -0.01389 -0.01413 4.54330 R23 4.69762 0.00333 0.00000 0.00397 0.00400 4.70162 R24 4.86132 0.00615 0.00000 0.06953 0.06963 4.93094 R25 4.53124 -0.00289 0.00000 -0.01252 -0.01271 4.51853 R26 4.66272 0.00450 0.00000 0.01601 0.01607 4.67878 R27 2.02392 0.00053 0.00000 0.00053 0.00062 2.02454 R28 2.02168 -0.00058 0.00000 0.00152 0.00149 2.02317 R29 2.61483 -0.01056 0.00000 -0.00364 -0.00352 2.61131 R30 2.02733 0.00106 0.00000 0.00160 0.00160 2.02893 R31 2.61572 -0.01042 0.00000 -0.00392 -0.00382 2.61190 R32 2.02342 0.00017 0.00000 0.00064 0.00073 2.02415 R33 2.02328 -0.00037 0.00000 0.00164 0.00162 2.02490 A1 2.06860 -0.00271 0.00000 -0.01347 -0.01480 2.05381 A2 2.08463 -0.00089 0.00000 -0.00288 -0.00431 2.08032 A3 2.11311 0.00180 0.00000 -0.00026 -0.00152 2.11159 A4 2.08926 -0.00097 0.00000 -0.00308 -0.00327 2.08599 A5 2.10020 0.00126 0.00000 0.00173 0.00090 2.10110 A6 2.08955 -0.00086 0.00000 -0.00315 -0.00334 2.08620 A7 2.08280 -0.00116 0.00000 -0.00289 -0.00429 2.07851 A8 2.11347 0.00212 0.00000 -0.00042 -0.00168 2.11179 A9 2.06962 -0.00275 0.00000 -0.01350 -0.01483 2.05478 A10 2.06923 -0.00256 0.00000 -0.01331 -0.01466 2.05458 A11 2.08320 -0.00118 0.00000 -0.00295 -0.00434 2.07886 A12 2.11425 0.00201 0.00000 -0.00019 -0.00146 2.11278 A13 2.08908 -0.00098 0.00000 -0.00327 -0.00347 2.08561 A14 2.10087 0.00142 0.00000 0.00186 0.00103 2.10190 A15 2.08905 -0.00100 0.00000 -0.00308 -0.00327 2.08578 A16 2.08528 -0.00070 0.00000 -0.00275 -0.00417 2.08111 A17 2.11201 0.00175 0.00000 -0.00051 -0.00177 2.11024 A18 2.06829 -0.00291 0.00000 -0.01373 -0.01506 2.05323 D1 -3.05202 0.00501 0.00000 0.04251 0.04239 -3.00964 D2 0.18792 0.01170 0.00000 0.09541 0.09539 0.28332 D3 -0.10954 -0.00580 0.00000 -0.05604 -0.05590 -0.16544 D4 3.13040 0.00089 0.00000 -0.00314 -0.00289 3.12751 D5 -0.18687 -0.01153 0.00000 -0.09494 -0.09489 -0.28176 D6 -3.12684 -0.00084 0.00000 0.00340 0.00314 -3.12370 D7 3.05309 -0.00484 0.00000 -0.04203 -0.04188 3.01121 D8 0.11312 0.00585 0.00000 0.05631 0.05615 0.16927 D9 -3.05630 0.00470 0.00000 0.04142 0.04129 -3.01501 D10 0.18371 0.01142 0.00000 0.09426 0.09425 0.27795 D11 -0.11175 -0.00581 0.00000 -0.05713 -0.05698 -0.16873 D12 3.12826 0.00091 0.00000 -0.00428 -0.00403 3.12423 D13 -0.19144 -0.01183 0.00000 -0.09621 -0.09619 -0.28763 D14 -3.12955 -0.00092 0.00000 0.00240 0.00215 -3.12740 D15 3.04857 -0.00512 0.00000 -0.04336 -0.04322 3.00534 D16 0.11045 0.00580 0.00000 0.05525 0.05512 0.16557 Item Value Threshold Converged? Maximum Force 0.011834 0.000450 NO RMS Force 0.005011 0.000300 NO Maximum Displacement 0.068936 0.001800 NO RMS Displacement 0.020824 0.001200 NO Predicted change in Energy=-9.111936D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.962339 -1.702403 3.150715 2 1 0 1.468358 -2.642887 3.234884 3 1 0 -0.104760 -1.701173 3.246445 4 6 0 1.688672 -0.533159 3.271029 5 1 0 1.173482 0.407977 3.309945 6 6 0 3.066777 -0.551626 3.161795 7 1 0 3.583116 -1.486024 3.244812 8 1 0 3.640635 0.346104 3.269582 9 6 0 1.033276 -1.760547 1.036264 10 1 0 0.529746 -0.819081 0.947560 11 1 0 0.447224 -2.650459 0.932241 12 6 0 2.410862 -1.798320 0.934624 13 1 0 2.912949 -2.746891 0.904995 14 6 0 3.153440 -0.638377 1.050675 15 1 0 2.662863 0.308840 0.953477 16 1 0 4.220988 -0.656916 0.960251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071284 0.000000 3 H 1.071384 1.833482 0.000000 4 C 1.381727 2.121508 2.140387 0.000000 5 H 2.126886 3.066000 2.467073 1.073626 0.000000 6 C 2.398556 2.633184 3.374503 1.382551 2.127757 7 H 2.631377 2.410525 3.694146 2.120744 3.065586 8 H 3.373986 3.695140 4.268473 2.140856 2.468259 9 C 2.116439 2.408682 2.486674 2.632527 3.145120 10 H 2.412734 3.072313 2.542745 2.612158 2.738783 11 H 2.466937 2.518915 2.561517 3.390293 3.941442 12 C 2.649241 2.625415 3.417939 2.753358 3.470016 13 H 3.152633 2.743363 3.960111 3.463753 4.331596 14 C 3.216092 3.410034 4.070234 2.662065 3.181099 15 H 3.429977 3.917187 4.117960 2.651238 2.789449 16 H 4.063247 4.085953 5.002924 3.430399 3.992788 6 7 8 9 10 6 C 0.000000 7 H 1.070793 0.000000 8 H 1.070911 1.833198 0.000000 9 C 3.180330 3.384483 4.027904 0.000000 10 H 3.378002 3.878820 4.053033 1.071339 0.000000 11 H 4.029649 4.066658 4.963913 1.070618 1.833300 12 C 2.635292 2.609343 3.400430 1.381847 2.120772 13 H 3.152142 2.741104 3.960734 2.126800 3.065602 14 C 2.114678 2.391101 2.475906 2.398869 2.631931 15 H 2.404208 3.052641 2.514313 2.635293 2.412971 16 H 2.487989 2.512672 2.583770 3.374209 3.694824 11 12 13 14 15 11 H 0.000000 12 C 2.140566 0.000000 13 H 2.467760 1.073664 0.000000 14 C 3.374331 1.382158 2.127179 0.000000 15 H 3.696885 2.122259 3.066331 1.071136 0.000000 16 H 4.268055 2.140097 2.466174 1.071531 1.833163 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 1.269782 -0.943045 -0.282046 2 1 0 1.029233 -1.000683 -1.324381 3 1 0 1.730233 -1.798115 0.170395 4 6 0 1.304807 0.293164 0.334177 5 1 0 1.662516 0.371172 1.343449 6 6 0 0.720924 1.391832 -0.268695 7 1 0 0.476634 1.345604 -1.310224 8 1 0 0.756434 2.357735 0.192413 9 6 0 -0.719805 -1.388736 0.285597 10 1 0 -0.484170 -1.329553 1.329025 11 1 0 -0.746403 -2.359726 -0.164616 12 6 0 -1.299400 -0.298902 -0.335557 13 1 0 -1.645077 -0.389495 -1.348007 14 6 0 -1.275383 0.944835 0.266856 15 1 0 -1.051249 1.015774 1.311875 16 1 0 -1.733699 1.792400 -0.201928 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5813408 4.0480329 2.5154043 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4628425550 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) = -231.606428157 A.U. after 13 cycles Convg = 0.3316D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003001763 0.011359612 -0.020265103 2 1 -0.003905548 -0.001070487 0.008670462 3 1 -0.000853705 -0.001779164 0.004212609 4 6 0.004026037 -0.004997564 0.036585797 5 1 -0.000368215 0.000609753 -0.000927113 6 6 -0.009650118 0.003662496 -0.019513485 7 1 0.003198248 0.002537621 0.009857368 8 1 0.002104189 -0.000069203 0.004803983 9 6 0.009879129 -0.004524710 0.019703460 10 1 -0.003032806 -0.002735467 -0.008694297 11 1 -0.002119955 -0.000134756 -0.005284913 12 6 -0.003190009 0.005347318 -0.037512226 13 1 0.000346188 -0.000619059 0.000933653 14 6 -0.003949931 -0.010360037 0.020244027 15 1 0.003709360 0.000986180 -0.008829653 16 1 0.000805371 0.001787468 -0.003984570 ------------------------------------------------------------------- Cartesian Forces: Max 0.037512226 RMS 0.010601853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008792120 RMS 0.003508840 Search for a saddle point. Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04671 0.00876 0.01232 0.01351 0.01390 Eigenvalues --- 0.01673 0.01927 0.02110 0.02221 0.02314 Eigenvalues --- 0.02336 0.02785 0.03217 0.03469 0.03902 Eigenvalues --- 0.04054 0.07858 0.10464 0.10540 0.11057 Eigenvalues --- 0.11832 0.11936 0.11994 0.12040 0.14595 Eigenvalues --- 0.14779 0.18160 0.18244 0.25715 0.37005 Eigenvalues --- 0.37323 0.37874 0.38505 0.38865 0.39478 Eigenvalues --- 0.40455 0.40665 0.40901 0.40946 0.42747 Eigenvalues --- 0.44412 0.481741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00879 0.00383 0.14260 -0.36649 -0.11678 R6 R7 R8 R9 R10 1 -0.14347 -0.12385 -0.11178 0.02144 -0.16652 R11 R12 R13 R14 R15 1 -0.00009 -0.14397 -0.11675 0.02403 0.00311 R16 R17 R18 R19 R20 1 0.12719 -0.02837 -0.00789 -0.00246 0.12030 R21 R22 R23 R24 R25 1 0.36794 0.10159 0.17264 -0.03285 0.10140 R26 R27 R28 R29 R30 1 0.15310 0.00885 0.00189 0.14362 0.00018 R31 R32 R33 A1 A2 1 -0.14287 -0.00789 -0.00418 0.00406 -0.05694 A3 A4 A5 A6 A7 1 -0.02492 -0.02439 -0.00114 0.02492 0.06004 A8 A9 A10 A11 A12 1 0.02848 -0.00751 0.00640 -0.05802 -0.02738 A13 A14 A15 A16 A17 1 -0.02604 0.00383 0.02328 0.05874 0.02510 A18 D1 D2 D3 D4 1 -0.00416 0.09874 0.10127 -0.20171 -0.19919 D5 D6 D7 D8 D9 1 0.09526 -0.21402 0.10204 -0.20724 0.10046 D10 D11 D12 D13 D14 1 0.09030 -0.20634 -0.21650 0.10455 -0.19829 D15 D16 1 0.09864 -0.20419 RFO step: Lambda0=8.596125121D-08 Lambda=-1.58660077D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.01942226 RMS(Int)= 0.00068013 Iteration 2 RMS(Cart)= 0.00044040 RMS(Int)= 0.00055458 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00055458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02443 0.00027 0.00000 0.00078 0.00088 2.02531 R2 2.02462 0.00004 0.00000 0.00214 0.00206 2.02668 R3 2.61108 -0.00570 0.00000 0.00058 0.00074 2.61183 R4 3.99949 -0.00289 0.00000 -0.05454 -0.05407 3.94542 R5 4.55941 -0.00329 0.00000 -0.02016 -0.02033 4.53908 R6 4.66184 0.00339 0.00000 0.01175 0.01192 4.67375 R7 5.00634 0.00135 0.00000 0.01531 0.01508 5.02142 R8 4.55175 -0.00282 0.00000 -0.01596 -0.01621 4.53554 R9 4.96131 0.00468 0.00000 0.06902 0.06915 5.03046 R10 4.69913 0.00222 0.00000 -0.00259 -0.00244 4.69669 R11 2.02886 0.00068 0.00000 0.00124 0.00124 2.03009 R12 2.61264 -0.00561 0.00000 0.00021 0.00035 2.61299 R13 4.97476 0.00265 0.00000 0.02723 0.02706 5.00181 R14 4.93626 0.00534 0.00000 0.07738 0.07743 5.01370 R15 5.20309 0.00751 0.00000 0.07595 0.07545 5.27854 R16 5.03057 0.00061 0.00000 0.00824 0.00808 5.03866 R17 5.01011 0.00388 0.00000 0.05816 0.05827 5.06838 R18 2.02351 0.00006 0.00000 0.00090 0.00096 2.02447 R19 2.02373 0.00005 0.00000 0.00234 0.00226 2.02598 R20 4.97998 0.00219 0.00000 0.02466 0.02449 5.00447 R21 3.99616 -0.00282 0.00000 -0.05262 -0.05218 3.94398 R22 4.54330 -0.00193 0.00000 -0.00927 -0.00949 4.53381 R23 4.70162 0.00195 0.00000 -0.00410 -0.00397 4.69765 R24 4.93094 0.00522 0.00000 0.07825 0.07834 5.00928 R25 4.51853 -0.00195 0.00000 -0.00595 -0.00611 4.51241 R26 4.67878 0.00284 0.00000 0.00613 0.00628 4.68506 R27 2.02454 0.00033 0.00000 0.00072 0.00079 2.02533 R28 2.02317 0.00002 0.00000 0.00239 0.00230 2.02547 R29 2.61131 -0.00580 0.00000 0.00060 0.00077 2.61209 R30 2.02893 0.00068 0.00000 0.00123 0.00123 2.03016 R31 2.61190 -0.00566 0.00000 0.00020 0.00035 2.61225 R32 2.02415 0.00015 0.00000 0.00092 0.00100 2.02515 R33 2.02490 0.00006 0.00000 0.00213 0.00206 2.02696 A1 2.05381 -0.00222 0.00000 -0.01600 -0.01722 2.03659 A2 2.08032 -0.00061 0.00000 -0.00209 -0.00337 2.07694 A3 2.11159 0.00083 0.00000 -0.00537 -0.00643 2.10516 A4 2.08599 -0.00070 0.00000 -0.00412 -0.00436 2.08162 A5 2.10110 0.00069 0.00000 0.00101 0.00011 2.10121 A6 2.08620 -0.00065 0.00000 -0.00422 -0.00447 2.08173 A7 2.07851 -0.00077 0.00000 -0.00174 -0.00296 2.07555 A8 2.11179 0.00104 0.00000 -0.00539 -0.00643 2.10535 A9 2.05478 -0.00225 0.00000 -0.01623 -0.01742 2.03736 A10 2.05458 -0.00212 0.00000 -0.01594 -0.01718 2.03739 A11 2.07886 -0.00076 0.00000 -0.00192 -0.00317 2.07569 A12 2.11278 0.00095 0.00000 -0.00554 -0.00662 2.10616 A13 2.08561 -0.00071 0.00000 -0.00424 -0.00448 2.08113 A14 2.10190 0.00078 0.00000 0.00103 0.00013 2.10203 A15 2.08578 -0.00073 0.00000 -0.00411 -0.00436 2.08142 A16 2.08111 -0.00051 0.00000 -0.00204 -0.00327 2.07785 A17 2.11024 0.00082 0.00000 -0.00525 -0.00630 2.10394 A18 2.05323 -0.00234 0.00000 -0.01622 -0.01740 2.03583 D1 -3.00964 0.00369 0.00000 0.03981 0.03962 -2.97001 D2 0.28332 0.00871 0.00000 0.09587 0.09584 0.37916 D3 -0.16544 -0.00441 0.00000 -0.05366 -0.05343 -0.21888 D4 3.12751 0.00061 0.00000 0.00241 0.00279 3.13030 D5 -0.28176 -0.00859 0.00000 -0.09551 -0.09544 -0.37720 D6 -3.12370 -0.00059 0.00000 -0.00320 -0.00357 -3.12727 D7 3.01121 -0.00356 0.00000 -0.03944 -0.03922 2.97199 D8 0.16927 0.00444 0.00000 0.05286 0.05264 0.22191 D9 -3.01501 0.00349 0.00000 0.03968 0.03949 -2.97552 D10 0.27795 0.00853 0.00000 0.09568 0.09564 0.37360 D11 -0.16873 -0.00442 0.00000 -0.05412 -0.05388 -0.22262 D12 3.12423 0.00063 0.00000 0.00188 0.00227 3.12650 D13 -0.28763 -0.00879 0.00000 -0.09578 -0.09574 -0.38337 D14 -3.12740 -0.00063 0.00000 -0.00349 -0.00385 -3.13125 D15 3.00534 -0.00375 0.00000 -0.03977 -0.03957 2.96577 D16 0.16557 0.00441 0.00000 0.05253 0.05233 0.21790 Item Value Threshold Converged? Maximum Force 0.008792 0.000450 NO RMS Force 0.003509 0.000300 NO Maximum Displacement 0.061438 0.001800 NO RMS Displacement 0.019478 0.001200 NO Predicted change in Energy=-6.473230D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959393 -1.692908 3.134389 2 1 0 1.452326 -2.637715 3.248413 3 1 0 -0.106192 -1.687822 3.255644 4 6 0 1.691549 -0.531561 3.294002 5 1 0 1.178080 0.410973 3.339359 6 6 0 3.066658 -0.546151 3.149699 7 1 0 3.589581 -1.474345 3.262374 8 1 0 3.639644 0.349753 3.285536 9 6 0 1.035160 -1.771212 1.049406 10 1 0 0.520947 -0.838114 0.932892 11 1 0 0.454133 -2.661914 0.915680 12 6 0 2.410163 -1.798768 0.910683 13 1 0 2.914860 -2.746385 0.872483 14 6 0 3.153040 -0.643490 1.066694 15 1 0 2.671461 0.305711 0.941927 16 1 0 4.219162 -0.660993 0.950113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071749 0.000000 3 H 1.072473 1.825193 0.000000 4 C 1.382121 2.120187 2.137822 0.000000 5 H 2.125123 3.062349 2.461971 1.074279 0.000000 6 C 2.399136 2.643946 3.373665 1.382737 2.125743 7 H 2.642355 2.433410 3.701939 2.119521 3.061974 8 H 3.373286 3.702797 4.264258 2.138191 2.462913 9 C 2.087829 2.400102 2.485382 2.646846 3.166424 10 H 2.401977 3.076958 2.551564 2.653134 2.789825 11 H 2.473243 2.537444 2.595815 3.424328 3.980069 12 C 2.657219 2.662005 3.441394 2.793283 3.507057 13 H 3.170155 2.792106 3.990835 3.502240 4.367011 14 C 3.191979 3.410170 4.062601 2.666343 3.190198 15 H 3.425281 3.933183 4.128294 2.682071 2.826472 16 H 4.057340 4.104266 5.007848 3.449550 4.013201 6 7 8 9 10 6 C 0.000000 7 H 1.071302 0.000000 8 H 1.072105 1.824932 0.000000 9 C 3.168437 3.392701 4.035110 0.000000 10 H 3.388233 3.904842 4.083165 1.071757 0.000000 11 H 4.036407 4.092472 4.983356 1.071833 1.825105 12 C 2.648250 2.650798 3.430408 1.382257 2.119548 13 H 3.170139 2.790145 3.991768 2.124979 3.062020 14 C 2.087067 2.387865 2.479229 2.399473 2.642668 15 H 2.399189 3.065292 2.536104 2.646251 2.435802 16 H 2.485887 2.530704 2.609914 3.373472 3.702494 11 12 13 14 15 11 H 0.000000 12 C 2.138012 0.000000 13 H 2.462555 1.074317 0.000000 14 C 3.373565 1.382343 2.125233 0.000000 15 H 3.704596 2.120869 3.062574 1.071666 0.000000 16 H 4.263838 2.137420 2.460913 1.072620 1.824818 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 1.157352 -1.062268 -0.275444 2 1 0 0.935868 -1.105865 -1.323151 3 1 0 1.559821 -1.951370 0.169207 4 6 0 1.350621 0.170995 0.317825 5 1 0 1.727052 0.217095 1.322937 6 6 0 0.841030 1.315907 -0.266516 7 1 0 0.613631 1.306094 -1.313359 8 1 0 0.999869 2.275939 0.183504 9 6 0 -0.840000 -1.314058 0.277924 10 1 0 -0.617544 -1.294851 1.326163 11 1 0 -0.993607 -2.278025 -0.164794 12 6 0 -1.347002 -0.175065 -0.318967 13 1 0 -1.715390 -0.230264 -1.326638 14 6 0 -1.161268 1.063778 0.265537 15 1 0 -0.952038 1.117849 1.315188 16 1 0 -1.562060 1.947668 -0.191211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5952960 4.0404909 2.5044531 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3652490676 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) = -231.612854986 A.U. after 13 cycles Convg = 0.6655D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002060512 0.006651339 -0.014220188 2 1 -0.003132885 -0.000937829 0.006411415 3 1 -0.000661912 -0.001211926 0.002504668 4 6 0.002389513 -0.002712998 0.025555136 5 1 -0.000229781 0.000390966 -0.000661368 6 6 -0.005801270 0.001998994 -0.013722077 7 1 0.002643111 0.001933462 0.007282171 8 1 0.001483826 0.000036280 0.002886825 9 6 0.005937469 -0.002394736 0.013914358 10 1 -0.002513892 -0.002114402 -0.006509886 11 1 -0.001518617 -0.000210219 -0.003201577 12 6 -0.001854490 0.002946681 -0.026253993 13 1 0.000225000 -0.000391420 0.000665178 14 6 -0.002563934 -0.006082573 0.014106199 15 1 0.002940456 0.000877733 -0.006391022 16 1 0.000596894 0.001220649 -0.002365837 ------------------------------------------------------------------- Cartesian Forces: Max 0.026253993 RMS 0.007331958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005981339 RMS 0.002312677 Search for a saddle point. Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04642 0.00881 0.01231 0.01349 0.01389 Eigenvalues --- 0.01634 0.01921 0.02108 0.02212 0.02319 Eigenvalues --- 0.02353 0.02780 0.03310 0.03467 0.03899 Eigenvalues --- 0.04039 0.07730 0.10297 0.10358 0.10995 Eigenvalues --- 0.11634 0.11774 0.11860 0.11906 0.14510 Eigenvalues --- 0.14697 0.18106 0.18226 0.25665 0.36890 Eigenvalues --- 0.37234 0.37836 0.38428 0.38837 0.39419 Eigenvalues --- 0.40455 0.40660 0.40865 0.40935 0.42731 Eigenvalues --- 0.44307 0.481441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00893 0.00326 0.14300 -0.36702 -0.11753 R6 R7 R8 R9 R10 1 -0.14279 -0.12558 -0.11261 0.02107 -0.16582 R11 R12 R13 R14 R15 1 -0.00009 -0.14436 -0.11770 0.02341 0.00295 R16 R17 R18 R19 R20 1 0.12911 -0.02766 -0.00804 -0.00185 0.12165 R21 R22 R23 R24 R25 1 0.36825 0.10216 0.17184 -0.03199 0.10215 R26 R27 R28 R29 R30 1 0.15227 0.00898 0.00137 0.14393 0.00018 R31 R32 R33 A1 A2 1 -0.14344 -0.00795 -0.00356 -0.00440 -0.06514 A3 A4 A5 A6 A7 1 -0.03284 -0.02441 -0.00108 0.02466 0.06827 A8 A9 A10 A11 A12 1 0.03653 0.00123 -0.00238 -0.06631 -0.03559 A13 A14 A15 A16 A17 1 -0.02560 0.00358 0.02348 0.06675 0.03297 A18 D1 D2 D3 D4 1 0.00430 0.09853 0.10018 -0.19923 -0.19758 D5 D6 D7 D8 D9 1 0.09429 -0.21211 0.10173 -0.20467 0.10021 D10 D11 D12 D13 D14 1 0.08943 -0.20398 -0.21476 0.10325 -0.19656 D15 D16 1 0.09826 -0.20156 RFO step: Lambda0=8.096215080D-09 Lambda=-9.24521525D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.01885295 RMS(Int)= 0.00062025 Iteration 2 RMS(Cart)= 0.00042663 RMS(Int)= 0.00047934 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00047934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02531 0.00020 0.00000 0.00124 0.00133 2.02664 R2 2.02668 0.00032 0.00000 0.00245 0.00232 2.02900 R3 2.61183 -0.00270 0.00000 0.00352 0.00374 2.61557 R4 3.94542 -0.00224 0.00000 -0.05200 -0.05160 3.89383 R5 4.53908 -0.00205 0.00000 -0.01162 -0.01176 4.52732 R6 4.67375 0.00189 0.00000 -0.00108 -0.00085 4.67291 R7 5.02142 0.00096 0.00000 0.01441 0.01411 5.03553 R8 4.53554 -0.00177 0.00000 -0.00882 -0.00905 4.52649 R9 5.03046 0.00364 0.00000 0.07765 0.07775 5.10821 R10 4.69669 0.00111 0.00000 -0.01269 -0.01247 4.68423 R11 2.03009 0.00042 0.00000 0.00106 0.00106 2.03116 R12 2.61299 -0.00272 0.00000 0.00296 0.00314 2.61613 R13 5.00181 0.00179 0.00000 0.02422 0.02397 5.02578 R14 5.01370 0.00408 0.00000 0.08507 0.08512 5.09882 R15 5.27854 0.00484 0.00000 0.06866 0.06824 5.34678 R16 5.03866 0.00050 0.00000 0.00777 0.00757 5.04622 R17 5.06838 0.00305 0.00000 0.06485 0.06495 5.13332 R18 2.02447 0.00012 0.00000 0.00146 0.00152 2.02598 R19 2.02598 0.00034 0.00000 0.00273 0.00262 2.02860 R20 5.00447 0.00153 0.00000 0.02270 0.02246 5.02693 R21 3.94398 -0.00218 0.00000 -0.05013 -0.04975 3.89424 R22 4.53381 -0.00124 0.00000 -0.00494 -0.00512 4.52869 R23 4.69765 0.00096 0.00000 -0.01318 -0.01300 4.68464 R24 5.00928 0.00404 0.00000 0.08634 0.08642 5.09571 R25 4.51241 -0.00117 0.00000 0.00088 0.00073 4.51314 R26 4.68506 0.00153 0.00000 -0.00567 -0.00546 4.67960 R27 2.02533 0.00024 0.00000 0.00118 0.00125 2.02657 R28 2.02547 0.00036 0.00000 0.00290 0.00277 2.02824 R29 2.61209 -0.00280 0.00000 0.00345 0.00366 2.61575 R30 2.03016 0.00043 0.00000 0.00105 0.00105 2.03121 R31 2.61225 -0.00270 0.00000 0.00313 0.00331 2.61556 R32 2.02515 0.00016 0.00000 0.00137 0.00144 2.02659 R33 2.02696 0.00030 0.00000 0.00236 0.00226 2.02922 A1 2.03659 -0.00168 0.00000 -0.01811 -0.01912 2.01747 A2 2.07694 -0.00038 0.00000 -0.00109 -0.00215 2.07480 A3 2.10516 0.00031 0.00000 -0.00876 -0.00957 2.09559 A4 2.08162 -0.00052 0.00000 -0.00551 -0.00579 2.07583 A5 2.10121 0.00038 0.00000 0.00064 -0.00031 2.10091 A6 2.08173 -0.00049 0.00000 -0.00556 -0.00585 2.07588 A7 2.07555 -0.00046 0.00000 -0.00062 -0.00161 2.07394 A8 2.10535 0.00043 0.00000 -0.00859 -0.00938 2.09598 A9 2.03736 -0.00170 0.00000 -0.01839 -0.01938 2.01798 A10 2.03739 -0.00163 0.00000 -0.01819 -0.01924 2.01815 A11 2.07569 -0.00044 0.00000 -0.00077 -0.00180 2.07389 A12 2.10616 0.00037 0.00000 -0.00904 -0.00987 2.09629 A13 2.08113 -0.00051 0.00000 -0.00546 -0.00574 2.07539 A14 2.10203 0.00042 0.00000 0.00052 -0.00044 2.10159 A15 2.08142 -0.00054 0.00000 -0.00548 -0.00576 2.07566 A16 2.07785 -0.00034 0.00000 -0.00123 -0.00222 2.07563 A17 2.10394 0.00031 0.00000 -0.00828 -0.00907 2.09487 A18 2.03583 -0.00174 0.00000 -0.01812 -0.01910 2.01673 D1 -2.97001 0.00245 0.00000 0.03732 0.03712 -2.93289 D2 0.37916 0.00595 0.00000 0.09540 0.09537 0.47453 D3 -0.21888 -0.00297 0.00000 -0.04767 -0.04740 -0.26628 D4 3.13030 0.00052 0.00000 0.01041 0.01085 3.14114 D5 -0.37720 -0.00588 0.00000 -0.09541 -0.09534 -0.47254 D6 -3.12727 -0.00053 0.00000 -0.01172 -0.01213 -3.13940 D7 2.97199 -0.00237 0.00000 -0.03734 -0.03710 2.93489 D8 0.22191 0.00297 0.00000 0.04636 0.04612 0.26803 D9 -2.97552 0.00235 0.00000 0.03835 0.03813 -2.93739 D10 0.37360 0.00586 0.00000 0.09641 0.09637 0.46996 D11 -0.22262 -0.00297 0.00000 -0.04713 -0.04686 -0.26947 D12 3.12650 0.00055 0.00000 0.01093 0.01138 3.13788 D13 -0.38337 -0.00598 0.00000 -0.09442 -0.09437 -0.47774 D14 -3.13125 -0.00054 0.00000 -0.01105 -0.01145 3.14048 D15 2.96577 -0.00247 0.00000 -0.03635 -0.03613 2.92965 D16 0.21790 0.00297 0.00000 0.04702 0.04679 0.26469 Item Value Threshold Converged? Maximum Force 0.005981 0.000450 NO RMS Force 0.002313 0.000300 NO Maximum Displacement 0.054724 0.001800 NO RMS Displacement 0.018903 0.001200 NO Predicted change in Energy=-4.125122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.956567 -1.686625 3.118962 2 1 0 1.431609 -2.637266 3.263083 3 1 0 -0.107875 -1.674057 3.259103 4 6 0 1.695717 -0.533229 3.316603 5 1 0 1.183811 0.410659 3.364677 6 6 0 3.068540 -0.542427 3.138199 7 1 0 3.602279 -1.461165 3.281215 8 1 0 3.637633 0.354248 3.294676 9 6 0 1.034981 -1.779600 1.062032 10 1 0 0.506220 -0.857997 0.916646 11 1 0 0.461575 -2.673421 0.906287 12 6 0 2.407952 -1.796086 0.886911 13 1 0 2.914946 -2.742881 0.843525 14 6 0 3.152999 -0.646023 1.081796 15 1 0 2.685105 0.306995 0.930356 16 1 0 4.217907 -0.666065 0.945224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072453 0.000000 3 H 1.073700 1.815983 0.000000 4 C 1.384098 2.121223 2.134886 0.000000 5 H 2.123821 3.059669 2.454718 1.074842 0.000000 6 C 2.402080 2.661483 3.374139 1.384397 2.124116 7 H 2.660254 2.468877 3.716322 2.120682 3.059359 8 H 3.374041 3.717082 4.259591 2.135213 2.455469 9 C 2.060523 2.395314 2.478786 2.659531 3.181440 10 H 2.395753 3.086731 2.555420 2.698179 2.839273 11 H 2.472795 2.548874 2.618920 3.451543 4.009595 12 C 2.664686 2.703151 3.459996 2.829396 3.536603 13 H 3.182538 2.840019 4.014331 3.533440 4.392932 14 C 3.171311 3.418515 4.053494 2.670347 3.194655 15 H 3.428172 3.959993 4.141059 2.716439 2.861913 16 H 4.050064 4.125720 5.008240 3.464466 4.027260 6 7 8 9 10 6 C 0.000000 7 H 1.072105 0.000000 8 H 1.073489 1.815807 0.000000 9 C 3.158549 3.408401 4.038788 0.000000 10 H 3.405930 3.942154 4.114646 1.072416 0.000000 11 H 4.039657 4.119936 4.995851 1.073297 1.816002 12 C 2.660137 2.696531 3.454473 1.384193 2.120726 13 H 3.182942 2.838584 4.015300 2.123659 3.059427 14 C 2.060741 2.388253 2.476338 2.402372 2.660384 15 H 2.396478 3.081255 2.549422 2.663481 2.470816 16 H 2.479006 2.543234 2.626344 3.374111 3.716755 11 12 13 14 15 11 H 0.000000 12 C 2.135059 0.000000 13 H 2.455157 1.074871 0.000000 14 C 3.374154 1.384095 2.123737 0.000000 15 H 3.718541 2.121709 3.059757 1.072427 0.000000 16 H 4.259228 2.134545 2.453817 1.073817 1.815639 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 1.073070 -1.135100 -0.268371 2 1 0 0.876404 -1.180132 -1.321675 3 1 0 1.438406 -2.042448 0.174440 4 6 0 1.380090 0.087789 0.302598 5 1 0 1.764864 0.111337 1.305932 6 6 0 0.912822 1.261623 -0.263379 7 1 0 0.710178 1.283136 -1.315938 8 1 0 1.155377 2.207723 0.182091 9 6 0 -0.911960 -1.260741 0.269798 10 1 0 -0.711937 -1.276694 1.323274 11 1 0 -1.152198 -2.209125 -0.171586 12 6 0 -1.377921 -0.090126 -0.303379 13 1 0 -1.757906 -0.119028 -1.308428 14 6 0 -1.075587 1.136043 0.263036 15 1 0 -0.886812 1.187920 1.317442 16 1 0 -1.439461 2.040376 -0.187364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6006637 4.0353389 2.4928467 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1867662004 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) = -231.616955451 A.U. after 12 cycles Convg = 0.6823D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001185728 0.003317357 -0.008405905 2 1 -0.002062643 -0.000688587 0.003996714 3 1 -0.000505576 -0.000694728 0.001135488 4 6 0.001331282 -0.001404687 0.015026728 5 1 -0.000133536 0.000230656 -0.000296330 6 6 -0.003042038 0.000945314 -0.008076267 7 1 0.001817327 0.001194714 0.004524971 8 1 0.000901882 0.000127378 0.001329465 9 6 0.003078085 -0.001042897 0.008283683 10 1 -0.001736553 -0.001330753 -0.004114283 11 1 -0.000948621 -0.000239898 -0.001494558 12 6 -0.000985449 0.001564734 -0.015478109 13 1 0.000133390 -0.000230107 0.000298488 14 6 -0.001382303 -0.003087648 0.008214008 15 1 0.001905403 0.000650574 -0.003874251 16 1 0.000443620 0.000688577 -0.001069843 ------------------------------------------------------------------- Cartesian Forces: Max 0.015478109 RMS 0.004295623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003442647 RMS 0.001319978 Search for a saddle point. Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.04607 0.00881 0.01231 0.01347 0.01389 Eigenvalues --- 0.01613 0.01915 0.02105 0.02200 0.02299 Eigenvalues --- 0.02391 0.02772 0.03332 0.03468 0.03895 Eigenvalues --- 0.04018 0.07566 0.10075 0.10112 0.10921 Eigenvalues --- 0.11445 0.11614 0.11726 0.11770 0.14411 Eigenvalues --- 0.14597 0.18046 0.18205 0.25603 0.36759 Eigenvalues --- 0.37148 0.37784 0.38354 0.38805 0.39365 Eigenvalues --- 0.40455 0.40655 0.40804 0.40922 0.42706 Eigenvalues --- 0.44192 0.480661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00907 0.00257 0.14348 -0.36806 -0.11835 R6 R7 R8 R9 R10 1 -0.14197 -0.12755 -0.11352 0.02107 -0.16505 R11 R12 R13 R14 R15 1 -0.00009 -0.14472 -0.11892 0.02326 0.00316 R16 R17 R18 R19 R20 1 0.13123 -0.02651 -0.00819 -0.00113 0.12343 R21 R22 R23 R24 R25 1 0.36851 0.10279 0.17080 -0.03065 0.10307 R26 R27 R28 R29 R30 1 0.15122 0.00911 0.00074 0.14430 0.00018 R31 R32 R33 A1 A2 1 -0.14399 -0.00799 -0.00285 -0.01230 -0.07261 A3 A4 A5 A6 A7 1 -0.03996 -0.02440 -0.00104 0.02432 0.07573 A8 A9 A10 A11 A12 1 0.04357 0.00917 -0.01059 -0.07391 -0.04299 A13 A14 A15 A16 A17 1 -0.02516 0.00333 0.02360 0.07393 0.03984 A18 D1 D2 D3 D4 1 0.01196 0.09832 0.09946 -0.19665 -0.19551 D5 D6 D7 D8 D9 1 0.09257 -0.20997 0.10105 -0.20150 0.09992 D10 D11 D12 D13 D14 1 0.08885 -0.20149 -0.21256 0.10127 -0.19461 D15 D16 1 0.09753 -0.19835 RFO step: Lambda0=5.902443919D-08 Lambda=-3.97556350D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.747 Iteration 1 RMS(Cart)= 0.01957560 RMS(Int)= 0.00057348 Iteration 2 RMS(Cart)= 0.00044581 RMS(Int)= 0.00039589 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00039589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02664 0.00017 0.00000 0.00182 0.00190 2.02855 R2 2.02900 0.00041 0.00000 0.00253 0.00238 2.03138 R3 2.61557 -0.00094 0.00000 0.00546 0.00570 2.62127 R4 3.89383 -0.00145 0.00000 -0.04849 -0.04813 3.84569 R5 4.52732 -0.00108 0.00000 -0.00426 -0.00439 4.52293 R6 4.67291 0.00080 0.00000 -0.01458 -0.01430 4.65860 R7 5.03553 0.00059 0.00000 0.01399 0.01366 5.04919 R8 4.52649 -0.00096 0.00000 -0.00304 -0.00323 4.52326 R9 5.10821 0.00240 0.00000 0.08446 0.08454 5.19275 R10 4.68423 0.00040 0.00000 -0.02282 -0.02257 4.66165 R11 2.03116 0.00025 0.00000 0.00107 0.00107 2.03223 R12 2.61613 -0.00103 0.00000 0.00493 0.00513 2.62126 R13 5.02578 0.00101 0.00000 0.02122 0.02092 5.04671 R14 5.09882 0.00264 0.00000 0.09077 0.09081 5.18963 R15 5.34678 0.00259 0.00000 0.06132 0.06097 5.40775 R16 5.04622 0.00036 0.00000 0.00746 0.00722 5.05345 R17 5.13332 0.00202 0.00000 0.06932 0.06939 5.20272 R18 2.02598 0.00018 0.00000 0.00215 0.00220 2.02819 R19 2.02860 0.00042 0.00000 0.00281 0.00267 2.03127 R20 5.02693 0.00091 0.00000 0.02053 0.02026 5.04719 R21 3.89424 -0.00138 0.00000 -0.04753 -0.04718 3.84706 R22 4.52869 -0.00072 0.00000 -0.00280 -0.00294 4.52575 R23 4.68464 0.00035 0.00000 -0.02247 -0.02227 4.66237 R24 5.09571 0.00264 0.00000 0.09234 0.09243 5.18813 R25 4.51314 -0.00061 0.00000 0.00585 0.00571 4.51886 R26 4.67960 0.00063 0.00000 -0.01816 -0.01793 4.66167 R27 2.02657 0.00021 0.00000 0.00183 0.00189 2.02846 R28 2.02824 0.00047 0.00000 0.00306 0.00290 2.03114 R29 2.61575 -0.00102 0.00000 0.00532 0.00555 2.62130 R30 2.03121 0.00025 0.00000 0.00104 0.00104 2.03226 R31 2.61556 -0.00099 0.00000 0.00524 0.00545 2.62101 R32 2.02659 0.00018 0.00000 0.00189 0.00195 2.02854 R33 2.02922 0.00037 0.00000 0.00239 0.00227 2.03149 A1 2.01747 -0.00105 0.00000 -0.01901 -0.01979 1.99768 A2 2.07480 -0.00021 0.00000 -0.00002 -0.00082 2.07398 A3 2.09559 0.00010 0.00000 -0.01051 -0.01105 2.08454 A4 2.07583 -0.00037 0.00000 -0.00704 -0.00731 2.06852 A5 2.10091 0.00025 0.00000 0.00086 -0.00009 2.10081 A6 2.07588 -0.00035 0.00000 -0.00703 -0.00732 2.06856 A7 2.07394 -0.00023 0.00000 0.00046 -0.00029 2.07365 A8 2.09598 0.00015 0.00000 -0.01038 -0.01091 2.08506 A9 2.01798 -0.00105 0.00000 -0.01932 -0.02008 1.99791 A10 2.01815 -0.00104 0.00000 -0.01928 -0.02008 1.99807 A11 2.07389 -0.00022 0.00000 0.00044 -0.00034 2.07356 A12 2.09629 0.00012 0.00000 -0.01085 -0.01140 2.08489 A13 2.07539 -0.00036 0.00000 -0.00682 -0.00709 2.06830 A14 2.10159 0.00026 0.00000 0.00056 -0.00041 2.10118 A15 2.07566 -0.00038 0.00000 -0.00696 -0.00725 2.06842 A16 2.07563 -0.00020 0.00000 -0.00041 -0.00116 2.07447 A17 2.09487 0.00010 0.00000 -0.00988 -0.01041 2.08445 A18 2.01673 -0.00106 0.00000 -0.01876 -0.01951 1.99722 D1 -2.93289 0.00138 0.00000 0.03641 0.03622 -2.89667 D2 0.47453 0.00344 0.00000 0.09377 0.09376 0.56829 D3 -0.26628 -0.00161 0.00000 -0.03763 -0.03737 -0.30365 D4 3.14114 0.00045 0.00000 0.01974 0.02016 -3.12188 D5 -0.47254 -0.00341 0.00000 -0.09439 -0.09434 -0.56688 D6 -3.13940 -0.00048 0.00000 -0.02099 -0.02140 3.12239 D7 2.93489 -0.00134 0.00000 -0.03702 -0.03680 2.89809 D8 0.26803 0.00158 0.00000 0.03637 0.03614 0.30417 D9 -2.93739 0.00135 0.00000 0.03870 0.03850 -2.89889 D10 0.46996 0.00342 0.00000 0.09614 0.09612 0.56608 D11 -0.26947 -0.00159 0.00000 -0.03592 -0.03565 -0.30512 D12 3.13788 0.00048 0.00000 0.02151 0.02196 -3.12334 D13 -0.47774 -0.00344 0.00000 -0.09189 -0.09185 -0.56960 D14 3.14048 -0.00047 0.00000 -0.01929 -0.01968 3.12081 D15 2.92965 -0.00137 0.00000 -0.03447 -0.03426 2.89539 D16 0.26469 0.00160 0.00000 0.03814 0.03792 0.30261 Item Value Threshold Converged? Maximum Force 0.003443 0.000450 NO RMS Force 0.001320 0.000300 NO Maximum Displacement 0.051671 0.001800 NO RMS Displacement 0.019653 0.001200 NO Predicted change in Energy=-2.040507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953747 -1.683076 3.104769 2 1 0 1.406200 -2.640947 3.278223 3 1 0 -0.110261 -1.659498 3.256007 4 6 0 1.701063 -0.538124 3.338637 5 1 0 1.190524 0.407095 3.387764 6 6 0 3.071974 -0.540183 3.127275 7 1 0 3.620680 -1.446166 3.300559 8 1 0 3.634339 0.360187 3.296085 9 6 0 1.033245 -1.785912 1.073871 10 1 0 0.486121 -0.879016 0.899477 11 1 0 0.469728 -2.685497 0.905173 12 6 0 2.404318 -1.790326 0.863458 13 1 0 2.913256 -2.736520 0.816181 14 6 0 3.153518 -0.646485 1.095912 15 1 0 2.703768 0.312144 0.919647 16 1 0 4.217746 -0.672619 0.946255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073460 0.000000 3 H 1.074961 1.806486 0.000000 4 C 1.387116 2.124255 2.131947 0.000000 5 H 2.122490 3.057626 2.445446 1.075409 0.000000 6 C 2.406989 2.685293 3.375804 1.387110 2.122509 7 H 2.684584 2.516331 3.737300 2.123892 3.057424 8 H 3.375960 3.737878 4.254734 2.132213 2.445985 9 C 2.035053 2.393606 2.466841 2.670603 3.191883 10 H 2.393429 3.099900 2.553049 2.746233 2.888224 11 H 2.465227 2.551535 2.629730 3.471187 4.030748 12 C 2.671916 2.747888 3.473401 2.861659 3.560068 13 H 3.191717 2.888252 4.031673 3.558811 4.411708 14 C 3.154207 3.434164 4.042828 2.674170 3.196242 15 H 3.437766 3.995912 4.155083 2.753159 2.896641 16 H 4.041522 4.149359 5.004051 3.474949 4.036190 6 7 8 9 10 6 C 0.000000 7 H 1.073271 0.000000 8 H 1.074904 1.806411 0.000000 9 C 3.150354 3.430509 4.038523 0.000000 10 H 3.429946 3.989024 4.146159 1.073414 0.000000 11 H 4.038786 4.147567 5.000741 1.074832 1.806564 12 C 2.670860 2.745441 3.472079 1.387132 2.123973 13 H 3.192216 2.887489 4.032304 2.122382 3.057490 14 C 2.035777 2.391275 2.466847 2.407144 2.684709 15 H 2.394924 3.098568 2.552592 2.686313 2.517385 16 H 2.467222 2.549041 2.632252 3.375908 3.737621 11 12 13 14 15 11 H 0.000000 12 C 2.132067 0.000000 13 H 2.445681 1.075424 0.000000 14 C 3.375897 1.386979 2.122315 0.000000 15 H 3.738583 2.124432 3.057604 1.073459 0.000000 16 H 4.254528 2.131818 2.445056 1.075017 1.806266 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 1.007666 -1.184279 -0.261185 2 1 0 0.838110 -1.242027 -1.319596 3 1 0 1.344700 -2.101734 0.186279 4 6 0 1.401651 0.027023 0.288009 5 1 0 1.789063 0.034132 1.291186 6 6 0 0.959281 1.222223 -0.259603 7 1 0 0.786384 1.273772 -1.317601 8 1 0 1.259249 2.152141 0.188382 9 6 0 -0.958715 -1.222016 0.261659 10 1 0 -0.786907 -1.271771 1.320066 11 1 0 -1.258166 -2.152564 -0.185190 12 6 0 -1.400841 -0.027776 -0.288296 13 1 0 -1.786475 -0.036704 -1.292160 14 6 0 -1.008821 1.184605 0.259576 15 1 0 -0.842206 1.245007 1.318303 16 1 0 -1.345074 2.101073 -0.190627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5983672 4.0328761 2.4807578 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 231.9513309302 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) = -231.618988131 A.U. after 11 cycles Convg = 0.7400D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000352441 0.001019149 -0.003034626 2 1 -0.000793136 -0.000312030 0.001489064 3 1 -0.000346658 -0.000207147 0.000237163 4 6 0.000563605 -0.000589662 0.005267451 5 1 -0.000056131 0.000096063 0.000037182 6 6 -0.001008491 0.000332262 -0.002846436 7 1 0.000763520 0.000404237 0.001678125 8 1 0.000349400 0.000203519 0.000281032 9 6 0.000963884 -0.000309159 0.003032514 10 1 -0.000729352 -0.000476064 -0.001561956 11 1 -0.000389157 -0.000235202 -0.000340451 12 6 -0.000361902 0.000677100 -0.005441995 13 1 0.000054434 -0.000097003 -0.000036486 14 6 -0.000383910 -0.000989621 0.002835892 15 1 0.000709534 0.000299530 -0.001384614 16 1 0.000311919 0.000184027 -0.000211860 ------------------------------------------------------------------- Cartesian Forces: Max 0.005441995 RMS 0.001519390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001216841 RMS 0.000477545 Search for a saddle point. Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.04571 0.00881 0.01231 0.01344 0.01388 Eigenvalues --- 0.01608 0.01908 0.02101 0.02187 0.02279 Eigenvalues --- 0.02424 0.02763 0.03308 0.03456 0.03890 Eigenvalues --- 0.03996 0.07380 0.09807 0.09817 0.10836 Eigenvalues --- 0.11284 0.11474 0.11600 0.11648 0.14303 Eigenvalues --- 0.14483 0.17982 0.18179 0.25533 0.36623 Eigenvalues --- 0.37074 0.37715 0.38290 0.38773 0.39326 Eigenvalues --- 0.40454 0.40651 0.40714 0.40899 0.42670 Eigenvalues --- 0.44071 0.479451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00925 -0.00181 -0.14407 0.36940 0.11914 R6 R7 R8 R9 R10 1 0.14114 0.12967 0.11442 -0.02144 0.16430 R11 R12 R13 R14 R15 1 0.00008 0.14505 0.12044 -0.02357 -0.00356 R16 R17 R18 R19 R20 1 -0.13348 0.02499 0.00835 0.00034 -0.12554 R21 R22 R23 R24 R25 1 -0.36877 -0.10342 -0.16947 0.02893 -0.10413 R26 R27 R28 R29 R30 1 -0.14985 -0.00925 -0.00002 -0.14475 -0.00018 R31 R32 R33 A1 A2 1 0.14455 0.00803 0.00209 0.01934 0.07907 A3 A4 A5 A6 A7 1 0.04605 0.02440 0.00103 -0.02391 -0.08226 A8 A9 A10 A11 A12 1 -0.04943 -0.01606 0.01790 0.08050 0.04930 A13 A14 A15 A16 A17 1 0.02474 -0.00308 -0.02362 -0.08010 -0.04558 A18 D1 D2 D3 D4 1 -0.01860 -0.09816 -0.09909 0.19400 0.19308 D5 D6 D7 D8 D9 1 -0.09039 0.20784 -0.10012 0.19812 -0.09963 D10 D11 D12 D13 D14 1 -0.08856 0.19889 0.20995 -0.09888 0.19269 D15 D16 1 -0.09661 0.19496 RFO step: Lambda0=1.717442120D-07 Lambda=-6.40955319D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01333939 RMS(Int)= 0.00019799 Iteration 2 RMS(Cart)= 0.00017603 RMS(Int)= 0.00011828 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02855 0.00013 0.00000 0.00144 0.00147 2.03002 R2 2.03138 0.00033 0.00000 0.00160 0.00154 2.03292 R3 2.62127 -0.00007 0.00000 0.00404 0.00414 2.62541 R4 3.84569 -0.00059 0.00000 -0.02689 -0.02676 3.81893 R5 4.52293 -0.00041 0.00000 -0.00121 -0.00125 4.52167 R6 4.65860 0.00019 0.00000 -0.01538 -0.01526 4.64334 R7 5.04919 0.00025 0.00000 0.00865 0.00853 5.05772 R8 4.52326 -0.00039 0.00000 -0.00147 -0.00152 4.52174 R9 5.19275 0.00098 0.00000 0.05266 0.05267 5.24543 R10 4.66165 0.00007 0.00000 -0.01836 -0.01826 4.64340 R11 2.03223 0.00011 0.00000 0.00078 0.00078 2.03301 R12 2.62126 -0.00017 0.00000 0.00399 0.00408 2.62533 R13 5.04671 0.00035 0.00000 0.01121 0.01109 5.05780 R14 5.18963 0.00106 0.00000 0.05575 0.05575 5.24538 R15 5.40775 0.00074 0.00000 0.03215 0.03201 5.43976 R16 5.05345 0.00019 0.00000 0.00442 0.00433 5.05778 R17 5.20272 0.00084 0.00000 0.04222 0.04223 5.24495 R18 2.02819 0.00018 0.00000 0.00175 0.00177 2.02996 R19 2.03127 0.00031 0.00000 0.00171 0.00165 2.03292 R20 5.04719 0.00034 0.00000 0.01087 0.01076 5.05795 R21 3.84706 -0.00053 0.00000 -0.02780 -0.02767 3.81939 R22 4.52575 -0.00034 0.00000 -0.00387 -0.00390 4.52185 R23 4.66237 0.00008 0.00000 -0.01843 -0.01833 4.64404 R24 5.18813 0.00107 0.00000 0.05680 0.05682 5.24495 R25 4.51886 -0.00027 0.00000 0.00298 0.00293 4.52178 R26 4.66167 0.00016 0.00000 -0.01767 -0.01757 4.64409 R27 2.02846 0.00016 0.00000 0.00151 0.00154 2.03000 R28 2.03114 0.00035 0.00000 0.00188 0.00181 2.03295 R29 2.62130 -0.00009 0.00000 0.00398 0.00408 2.62538 R30 2.03226 0.00011 0.00000 0.00076 0.00076 2.03302 R31 2.62101 -0.00013 0.00000 0.00422 0.00431 2.62532 R32 2.02854 0.00015 0.00000 0.00144 0.00146 2.03000 R33 2.03149 0.00029 0.00000 0.00148 0.00143 2.03291 A1 1.99768 -0.00036 0.00000 -0.01095 -0.01114 1.98654 A2 2.07398 -0.00010 0.00000 0.00080 0.00061 2.07458 A3 2.08454 0.00004 0.00000 -0.00676 -0.00687 2.07767 A4 2.06852 -0.00022 0.00000 -0.00519 -0.00525 2.06327 A5 2.10081 0.00023 0.00000 0.00172 0.00140 2.10221 A6 2.06856 -0.00021 0.00000 -0.00518 -0.00525 2.06331 A7 2.07365 -0.00007 0.00000 0.00102 0.00082 2.07447 A8 2.08506 0.00003 0.00000 -0.00703 -0.00714 2.07792 A9 1.99791 -0.00035 0.00000 -0.01119 -0.01139 1.98652 A10 1.99807 -0.00037 0.00000 -0.01126 -0.01147 1.98660 A11 2.07356 -0.00008 0.00000 0.00117 0.00097 2.07453 A12 2.08489 0.00003 0.00000 -0.00705 -0.00716 2.07773 A13 2.06830 -0.00021 0.00000 -0.00499 -0.00505 2.06326 A14 2.10118 0.00022 0.00000 0.00140 0.00107 2.10225 A15 2.06842 -0.00021 0.00000 -0.00509 -0.00516 2.06326 A16 2.07447 -0.00009 0.00000 0.00030 0.00012 2.07458 A17 2.08445 0.00003 0.00000 -0.00650 -0.00661 2.07784 A18 1.99722 -0.00034 0.00000 -0.01060 -0.01079 1.98643 D1 -2.89667 0.00049 0.00000 0.02352 0.02346 -2.87321 D2 0.56829 0.00121 0.00000 0.05444 0.05447 0.62276 D3 -0.30365 -0.00044 0.00000 -0.01331 -0.01323 -0.31689 D4 -3.12188 0.00028 0.00000 0.01761 0.01777 -3.10411 D5 -0.56688 -0.00120 0.00000 -0.05547 -0.05549 -0.62237 D6 3.12239 -0.00031 0.00000 -0.01793 -0.01809 3.10430 D7 2.89809 -0.00048 0.00000 -0.02455 -0.02448 2.87361 D8 0.30417 0.00041 0.00000 0.01299 0.01292 0.31709 D9 -2.89889 0.00050 0.00000 0.02568 0.02563 -2.87326 D10 0.56608 0.00122 0.00000 0.05669 0.05672 0.62280 D11 -0.30512 -0.00043 0.00000 -0.01177 -0.01169 -0.31681 D12 -3.12334 0.00029 0.00000 0.01924 0.01941 -3.10393 D13 -0.56960 -0.00119 0.00000 -0.05294 -0.05295 -0.62255 D14 3.12081 -0.00030 0.00000 -0.01642 -0.01657 3.10424 D15 2.89539 -0.00047 0.00000 -0.02194 -0.02187 2.87351 D16 0.30261 0.00042 0.00000 0.01457 0.01451 0.31712 Item Value Threshold Converged? Maximum Force 0.001217 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.035320 0.001800 NO RMS Displacement 0.013384 0.001200 NO Predicted change in Energy=-3.308463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951331 -1.681949 3.097006 2 1 0 1.387510 -2.645185 3.286513 3 1 0 -0.112940 -1.649151 3.250455 4 6 0 1.704826 -0.542753 3.351270 5 1 0 1.195025 0.403188 3.403187 6 6 0 3.074826 -0.538863 3.120728 7 1 0 3.635194 -1.435293 3.311309 8 1 0 3.630954 0.365878 3.292366 9 6 0 1.031455 -1.789326 1.080560 10 1 0 0.470846 -0.893078 0.889713 11 1 0 0.475617 -2.694321 0.909225 12 6 0 2.401450 -1.785292 0.849843 13 1 0 2.911301 -2.731208 0.797923 14 6 0 3.154885 -0.646094 1.104030 15 1 0 2.718558 0.317118 0.914796 16 1 0 4.219129 -0.678612 0.950371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074238 0.000000 3 H 1.075776 1.801314 0.000000 4 C 1.389308 2.127229 2.130389 0.000000 5 H 2.121540 3.056671 2.438482 1.075823 0.000000 6 C 2.411730 2.703906 3.378079 1.389267 2.121531 7 H 2.703680 2.552751 3.754723 2.127098 3.056612 8 H 3.378187 3.754941 4.251922 2.130504 2.438734 9 C 2.020892 2.392801 2.457180 2.676471 3.198197 10 H 2.392766 3.107217 2.546676 2.775734 2.919296 11 H 2.457150 2.546657 2.630616 3.479050 4.041281 12 C 2.676428 2.775761 3.479027 2.878598 3.572739 13 H 3.198157 2.919318 4.041261 3.572744 4.422379 14 C 3.146522 3.447203 4.036328 2.676460 3.198150 15 H 3.446941 4.021438 4.164000 2.775507 2.919015 16 H 4.036488 4.164497 4.999915 3.479151 4.041262 6 7 8 9 10 6 C 0.000000 7 H 1.074207 0.000000 8 H 1.075777 1.801276 0.000000 9 C 3.146634 3.446888 4.036631 0.000000 10 H 3.447261 4.021345 4.164612 1.074228 0.000000 11 H 4.036413 4.163902 5.000033 1.075791 1.801355 12 C 2.676553 2.775506 3.479243 1.389292 2.127173 13 H 3.198209 2.918993 4.041298 2.121520 3.056627 14 C 2.021134 2.392825 2.457549 2.411739 2.703885 15 H 2.392858 3.107160 2.547094 2.703867 2.552921 16 H 2.457521 2.547072 2.630941 3.378150 3.754903 11 12 13 14 15 11 H 0.000000 12 C 2.130420 0.000000 13 H 2.438504 1.075826 0.000000 14 C 3.378114 1.389261 2.121493 0.000000 15 H 3.754940 2.127182 3.056648 1.074229 0.000000 16 H 4.251900 2.130446 2.438607 1.075771 1.801238 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976708 -1.206260 -0.256952 2 1 0 0.822484 -1.276871 -1.317714 3 1 0 1.299544 -2.126412 0.197352 4 6 0 1.412052 -0.000552 0.278695 5 1 0 1.802108 -0.000702 1.281318 6 6 0 0.977853 1.205469 -0.257074 7 1 0 0.823386 1.275880 -1.317782 8 1 0 1.301555 2.125510 0.196840 9 6 0 -0.977752 -1.205486 0.256944 10 1 0 -0.823550 -1.276197 1.317693 11 1 0 -1.301283 -2.125387 -0.197406 12 6 0 -1.412076 0.000598 -0.278646 13 1 0 -1.802137 0.000804 -1.281269 14 6 0 -0.976796 1.206253 0.257054 15 1 0 -0.822297 1.276725 1.317776 16 1 0 -1.299750 2.126512 -0.196937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915116 4.0335956 2.4725511 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 231.7728733203 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) = -231.619321142 A.U. after 11 cycles Convg = 0.4919D-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 0.000072349 0.000107570 -0.000124588 2 1 -0.000006718 0.000009344 0.000031716 3 1 -0.000150871 0.000041970 0.000014199 4 6 0.000123701 -0.000176164 0.000102160 5 1 0.000002511 -0.000003249 0.000066707 6 6 -0.000155613 -0.000019405 -0.000083011 7 1 0.000015902 -0.000004413 0.000036633 8 1 0.000029895 0.000156552 -0.000000329 9 6 0.000117518 0.000000652 0.000139323 10 1 -0.000007276 -0.000009371 -0.000034734 11 1 -0.000040568 -0.000136300 -0.000022000 12 6 -0.000065777 0.000186576 -0.000093019 13 1 -0.000001109 0.000004296 -0.000067682 14 6 -0.000088870 -0.000093395 0.000063732 15 1 0.000000077 -0.000003655 -0.000031250 16 1 0.000154848 -0.000061009 0.000002143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186576 RMS 0.000083538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000118001 RMS 0.000053829 Search for a saddle point. Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.04550 0.00880 0.01231 0.01343 0.01387 Eigenvalues --- 0.01606 0.01905 0.02098 0.02180 0.02267 Eigenvalues --- 0.02445 0.02758 0.03274 0.03441 0.03886 Eigenvalues --- 0.03983 0.07263 0.09620 0.09654 0.10783 Eigenvalues --- 0.11206 0.11406 0.11530 0.11582 0.14239 Eigenvalues --- 0.14414 0.17941 0.18154 0.25490 0.36545 Eigenvalues --- 0.37039 0.37667 0.38254 0.38752 0.39312 Eigenvalues --- 0.40454 0.40647 0.40649 0.40877 0.42642 Eigenvalues --- 0.43999 0.478531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00940 -0.00132 -0.14453 0.37039 0.11957 R6 R7 R8 R9 R10 1 0.14069 0.13093 0.11494 -0.02190 0.16390 R11 R12 R13 R14 R15 1 0.00007 0.14526 0.12144 -0.02403 -0.00390 R16 R17 R18 R19 R20 1 -0.13482 0.02382 0.00844 -0.00017 -0.12692 R21 R22 R23 R24 R25 1 -0.36892 -0.10373 -0.16846 0.02760 -0.10478 R26 R27 R28 R29 R30 1 -0.14877 -0.00936 0.00044 -0.14511 -0.00018 R31 R32 R33 A1 A2 1 0.14492 0.00805 0.00160 0.02294 0.08223 A3 A4 A5 A6 A7 1 0.04904 0.02441 0.00104 -0.02363 -0.08558 A8 A9 A10 A11 A12 1 -0.05229 -0.01954 0.02165 0.08374 0.05241 A13 A14 A15 A16 A17 1 0.02452 -0.00293 -0.02357 -0.08314 -0.04836 A18 D1 D2 D3 D4 1 -0.02192 -0.09826 -0.09926 0.19243 0.19143 D5 D6 D7 D8 D9 1 -0.08890 0.20670 -0.09945 0.19616 -0.09962 D10 D11 D12 D13 D14 1 -0.08874 0.19730 0.20818 -0.09733 0.19168 D15 D16 1 -0.09600 0.19301 RFO step: Lambda0=2.391140170D-08 Lambda=-2.41044829D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122585 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00002 0.00000 0.00004 0.00004 2.03006 R2 2.03292 0.00012 0.00000 0.00030 0.00030 2.03322 R3 2.62541 -0.00005 0.00000 0.00002 0.00003 2.62544 R4 3.81893 -0.00003 0.00000 -0.00113 -0.00113 3.81780 R5 4.52167 -0.00007 0.00000 -0.00118 -0.00118 4.52050 R6 4.64334 0.00006 0.00000 -0.00012 -0.00012 4.64322 R7 5.05772 0.00001 0.00000 0.00054 0.00054 5.05826 R8 4.52174 -0.00007 0.00000 -0.00126 -0.00126 4.52048 R9 5.24543 0.00004 0.00000 0.00182 0.00182 5.24724 R10 4.64340 0.00006 0.00000 -0.00019 -0.00019 4.64321 R11 2.03301 0.00000 0.00000 0.00007 0.00007 2.03308 R12 2.62533 -0.00008 0.00000 0.00018 0.00018 2.62552 R13 5.05780 0.00000 0.00000 0.00047 0.00047 5.05827 R14 5.24538 0.00004 0.00000 0.00193 0.00193 5.24731 R15 5.43976 -0.00004 0.00000 0.00087 0.00087 5.44063 R16 5.05778 0.00001 0.00000 0.00031 0.00031 5.05808 R17 5.24495 0.00004 0.00000 0.00201 0.00201 5.24696 R18 2.02996 0.00004 0.00000 0.00010 0.00010 2.03006 R19 2.03292 0.00011 0.00000 0.00029 0.00029 2.03321 R20 5.05795 0.00000 0.00000 0.00017 0.00017 5.05812 R21 3.81939 -0.00002 0.00000 -0.00184 -0.00184 3.81755 R22 4.52185 -0.00006 0.00000 -0.00150 -0.00150 4.52034 R23 4.64404 0.00006 0.00000 -0.00096 -0.00096 4.64308 R24 5.24495 0.00004 0.00000 0.00212 0.00212 5.24707 R25 4.52178 -0.00006 0.00000 -0.00139 -0.00139 4.52039 R26 4.64409 0.00006 0.00000 -0.00099 -0.00099 4.64310 R27 2.03000 0.00003 0.00000 0.00006 0.00006 2.03006 R28 2.03295 0.00010 0.00000 0.00028 0.00028 2.03323 R29 2.62538 -0.00004 0.00000 0.00006 0.00006 2.62545 R30 2.03302 0.00000 0.00000 0.00006 0.00006 2.03308 R31 2.62532 -0.00007 0.00000 0.00019 0.00019 2.62551 R32 2.03000 0.00003 0.00000 0.00006 0.00006 2.03006 R33 2.03291 0.00012 0.00000 0.00029 0.00029 2.03320 A1 1.98654 0.00003 0.00000 -0.00010 -0.00010 1.98644 A2 2.07458 -0.00004 0.00000 0.00002 0.00002 2.07460 A3 2.07767 -0.00001 0.00000 -0.00048 -0.00048 2.07719 A4 2.06327 -0.00005 0.00000 -0.00037 -0.00037 2.06290 A5 2.10221 0.00008 0.00000 0.00075 0.00075 2.10297 A6 2.06331 -0.00005 0.00000 -0.00041 -0.00041 2.06290 A7 2.07447 -0.00001 0.00000 0.00010 0.00010 2.07457 A8 2.07792 -0.00003 0.00000 -0.00074 -0.00074 2.07718 A9 1.98652 0.00004 0.00000 -0.00011 -0.00011 1.98641 A10 1.98660 0.00003 0.00000 -0.00016 -0.00016 1.98643 A11 2.07453 -0.00002 0.00000 0.00011 0.00011 2.07463 A12 2.07773 -0.00001 0.00000 -0.00056 -0.00056 2.07717 A13 2.06326 -0.00004 0.00000 -0.00038 -0.00037 2.06288 A14 2.10225 0.00008 0.00000 0.00073 0.00073 2.10298 A15 2.06326 -0.00004 0.00000 -0.00036 -0.00036 2.06290 A16 2.07458 -0.00003 0.00000 -0.00004 -0.00004 2.07455 A17 2.07784 -0.00002 0.00000 -0.00064 -0.00064 2.07720 A18 1.98643 0.00005 0.00000 -0.00001 -0.00001 1.98642 D1 -2.87321 0.00003 0.00000 0.00212 0.00212 -2.87109 D2 0.62276 0.00007 0.00000 0.00228 0.00228 0.62504 D3 -0.31689 0.00003 0.00000 0.00107 0.00107 -0.31582 D4 -3.10411 0.00007 0.00000 0.00123 0.00123 -3.10287 D5 -0.62237 -0.00007 0.00000 -0.00265 -0.00265 -0.62502 D6 3.10430 -0.00009 0.00000 -0.00124 -0.00125 3.10305 D7 2.87361 -0.00003 0.00000 -0.00249 -0.00249 2.87111 D8 0.31709 -0.00004 0.00000 -0.00109 -0.00109 0.31600 D9 -2.87326 0.00003 0.00000 0.00220 0.00220 -2.87107 D10 0.62280 0.00007 0.00000 0.00230 0.00230 0.62510 D11 -0.31681 0.00002 0.00000 0.00101 0.00101 -0.31580 D12 -3.10393 0.00006 0.00000 0.00111 0.00111 -3.10282 D13 -0.62255 -0.00007 0.00000 -0.00246 -0.00246 -0.62501 D14 3.10424 -0.00008 0.00000 -0.00120 -0.00120 3.10303 D15 2.87351 -0.00003 0.00000 -0.00236 -0.00236 2.87116 D16 0.31712 -0.00005 0.00000 -0.00110 -0.00110 0.31602 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.004039 0.001800 NO RMS Displacement 0.001226 0.001200 NO Predicted change in Energy=-1.193766D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950872 -1.681761 3.096693 2 1 0 1.386143 -2.645387 3.286422 3 1 0 -0.113503 -1.647974 3.250324 4 6 0 1.705017 -0.543166 3.351800 5 1 0 1.195253 0.402745 3.405324 6 6 0 3.074934 -0.538428 3.120205 7 1 0 3.636283 -1.434194 3.311323 8 1 0 3.630088 0.367075 3.291929 9 6 0 1.031362 -1.789770 1.080896 10 1 0 0.469884 -0.894091 0.889755 11 1 0 0.476322 -2.695382 0.909311 12 6 0 2.401248 -1.784923 0.849345 13 1 0 2.911067 -2.730807 0.795826 14 6 0 3.155343 -0.646265 1.104527 15 1 0 2.719961 0.317319 0.914836 16 1 0 4.219694 -0.679933 0.950779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074259 0.000000 3 H 1.075936 1.801409 0.000000 4 C 1.389321 2.127272 2.130237 0.000000 5 H 2.121354 3.056417 2.437686 1.075859 0.000000 6 C 2.412344 2.705350 3.378484 1.389363 2.121391 7 H 2.705326 2.555531 3.756371 2.127289 3.056438 8 H 3.378469 3.756361 4.251662 2.130264 2.437735 9 C 2.020293 2.392133 2.457080 2.676721 3.199523 10 H 2.392143 3.106539 2.545774 2.776755 2.921649 11 H 2.457085 2.545768 2.631597 3.479580 4.042936 12 C 2.676715 2.776722 3.479573 2.879059 3.573982 13 H 3.199507 2.921602 4.042909 3.573979 4.424098 14 C 3.146533 3.447786 4.036486 2.676623 3.199382 15 H 3.447680 4.022576 4.164781 2.776569 2.921398 16 H 4.036558 4.165003 5.000160 3.479541 4.042799 6 7 8 9 10 6 C 0.000000 7 H 1.074261 0.000000 8 H 1.075928 1.801385 0.000000 9 C 3.146558 3.447732 4.036586 0.000000 10 H 3.447853 4.022660 4.165078 1.074260 0.000000 11 H 4.036495 4.164807 5.000176 1.075939 1.801409 12 C 2.676642 2.776628 3.479564 1.389326 2.127295 13 H 3.199393 2.921450 4.042820 2.121345 3.056423 14 C 2.020162 2.392089 2.457025 2.412355 2.705409 15 H 2.392062 3.106541 2.545855 2.705321 2.555580 16 H 2.457012 2.545869 2.631509 3.378480 3.756416 11 12 13 14 15 11 H 0.000000 12 C 2.130228 0.000000 13 H 2.437646 1.075860 0.000000 14 C 3.378483 1.389360 2.121387 0.000000 15 H 3.756370 2.127273 3.056428 1.074259 0.000000 16 H 4.251657 2.130267 2.437745 1.075925 1.801388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976800 1.206303 0.256758 2 1 0 0.822565 1.277925 1.317472 3 1 0 1.300470 2.125993 -0.198266 4 6 0 1.412481 0.000187 -0.277731 5 1 0 1.804311 0.000208 -1.279699 6 6 0 0.977058 -1.206040 0.256827 7 1 0 0.822830 -1.277606 1.317549 8 1 0 1.301071 -2.125669 -0.198058 9 6 0 -0.977142 1.206046 -0.256753 10 1 0 -0.822940 1.277767 -1.317466 11 1 0 -1.301072 2.125625 0.198319 12 6 0 -1.412490 -0.000205 0.277715 13 1 0 -1.804315 -0.000288 1.279687 14 6 0 -0.976712 -1.206309 -0.256825 15 1 0 -0.822434 -1.277813 -1.317541 16 1 0 -1.300456 -2.126033 0.198051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906697 4.0340616 2.4718226 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 231.7621000800 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) = -231.619322422 A.U. after 13 cycles Convg = 0.7469D-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 0.000082041 0.000020583 0.000037951 2 1 -0.000007511 0.000009385 -0.000002468 3 1 -0.000041547 0.000015773 -0.000002887 4 6 0.000019839 -0.000041742 -0.000014577 5 1 0.000005646 -0.000007872 0.000002664 6 6 -0.000062632 -0.000068047 0.000003083 7 1 -0.000004208 0.000011476 0.000002742 8 1 0.000011124 0.000050553 -0.000003188 9 6 0.000065775 0.000055168 -0.000037788 10 1 0.000006084 -0.000010784 0.000003138 11 1 -0.000010076 -0.000041372 0.000002596 12 6 -0.000026544 0.000034119 0.000018363 13 1 -0.000003000 0.000009811 -0.000003552 14 6 -0.000094409 -0.000010547 -0.000003410 15 1 0.000009175 -0.000007552 -0.000004629 16 1 0.000050242 -0.000018952 0.000001961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094409 RMS 0.000032203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052486 RMS 0.000018562 Search for a saddle point. Step number 9 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 Eigenvalues --- -0.04573 0.00914 0.01230 0.01332 0.01387 Eigenvalues --- 0.01488 0.01903 0.02098 0.02180 0.02267 Eigenvalues --- 0.02433 0.02758 0.03372 0.03507 0.03886 Eigenvalues --- 0.04017 0.07163 0.09615 0.09651 0.10780 Eigenvalues --- 0.11202 0.11404 0.11514 0.11545 0.14237 Eigenvalues --- 0.14413 0.17937 0.18181 0.25489 0.36542 Eigenvalues --- 0.37028 0.37664 0.38041 0.38751 0.39312 Eigenvalues --- 0.40452 0.40644 0.40648 0.40881 0.42641 Eigenvalues --- 0.43997 0.478091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00968 0.00033 0.14505 -0.36807 -0.11822 R6 R7 R8 R9 R10 1 -0.13906 -0.13125 -0.11338 0.01728 -0.16207 R11 R12 R13 R14 R15 1 0.00003 -0.14472 -0.12180 0.01929 0.00254 R16 R17 R18 R19 R20 1 0.13445 -0.02942 -0.00819 -0.00097 0.12676 R21 R22 R23 R24 R25 1 0.37159 0.10523 0.17141 -0.03324 0.10604 R26 R27 R28 R29 R30 1 0.15197 0.00967 -0.00142 0.14569 0.00030 R31 R32 R33 A1 A2 1 -0.14443 -0.00782 -0.00276 -0.02268 -0.08333 A3 A4 A5 A6 A7 1 -0.04760 -0.02374 -0.00219 0.02435 0.08446 A8 A9 A10 A11 A12 1 0.05427 0.01984 -0.02137 -0.08469 -0.05103 A13 A14 A15 A16 A17 1 -0.02398 0.00185 0.02426 0.08195 0.05036 A18 D1 D2 D3 D4 1 0.02216 0.09406 0.09416 -0.19475 -0.19465 D5 D6 D7 D8 D9 1 0.09467 -0.20221 0.10432 -0.19257 0.09530 D10 D11 D12 D13 D14 1 0.08377 -0.19946 -0.21099 0.10269 -0.18746 D15 D16 1 0.10074 -0.18942 RFO step: Lambda0=4.487967074D-09 Lambda=-1.13858395D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023431 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R2 2.03322 0.00003 0.00000 0.00009 0.00009 2.03332 R3 2.62544 -0.00005 0.00000 -0.00006 -0.00006 2.62537 R4 3.81780 0.00002 0.00000 0.00018 0.00018 3.81798 R5 4.52050 0.00000 0.00000 0.00030 0.00030 4.52080 R6 4.64322 0.00001 0.00000 -0.00005 -0.00005 4.64317 R7 5.05826 -0.00001 0.00000 0.00004 0.00004 5.05830 R8 4.52048 0.00000 0.00000 0.00031 0.00031 4.52078 R9 5.24724 0.00000 0.00000 0.00043 0.00043 5.24767 R10 4.64321 0.00001 0.00000 -0.00005 -0.00005 4.64315 R11 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R12 2.62552 -0.00005 0.00000 -0.00014 -0.00014 2.62537 R13 5.05827 -0.00001 0.00000 0.00005 0.00005 5.05832 R14 5.24731 0.00000 0.00000 0.00039 0.00039 5.24770 R15 5.44063 -0.00001 0.00000 -0.00010 -0.00010 5.44053 R16 5.05808 -0.00002 0.00000 0.00021 0.00021 5.05830 R17 5.24696 0.00000 0.00000 0.00079 0.00079 5.24775 R18 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R19 2.03321 0.00004 0.00000 0.00011 0.00011 2.03332 R20 5.05812 -0.00002 0.00000 0.00015 0.00015 5.05827 R21 3.81755 0.00001 0.00000 0.00040 0.00040 3.81796 R22 4.52034 0.00000 0.00000 0.00049 0.00049 4.52083 R23 4.64308 0.00001 0.00000 -0.00005 -0.00005 4.64303 R24 5.24707 0.00000 0.00000 0.00066 0.00066 5.24773 R25 4.52039 0.00000 0.00000 0.00044 0.00044 4.52083 R26 4.64310 0.00001 0.00000 -0.00011 -0.00011 4.64299 R27 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R28 2.03323 0.00003 0.00000 0.00009 0.00009 2.03332 R29 2.62545 -0.00005 0.00000 -0.00007 -0.00007 2.62538 R30 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R31 2.62551 -0.00004 0.00000 -0.00014 -0.00014 2.62537 R32 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R33 2.03320 0.00004 0.00000 0.00012 0.00012 2.03332 A1 1.98644 0.00001 0.00000 0.00002 0.00002 1.98646 A2 2.07460 0.00001 0.00000 0.00016 0.00016 2.07476 A3 2.07719 -0.00001 0.00000 -0.00011 -0.00011 2.07708 A4 2.06290 0.00000 0.00000 -0.00008 -0.00008 2.06282 A5 2.10297 0.00000 0.00000 0.00014 0.00014 2.10311 A6 2.06290 0.00000 0.00000 -0.00008 -0.00008 2.06283 A7 2.07457 0.00001 0.00000 0.00022 0.00022 2.07479 A8 2.07718 -0.00001 0.00000 -0.00011 -0.00011 2.07707 A9 1.98641 0.00001 0.00000 0.00006 0.00006 1.98647 A10 1.98643 0.00001 0.00000 0.00003 0.00003 1.98646 A11 2.07463 0.00001 0.00000 0.00013 0.00013 2.07476 A12 2.07717 -0.00001 0.00000 -0.00009 -0.00009 2.07707 A13 2.06288 0.00000 0.00000 -0.00006 -0.00006 2.06282 A14 2.10298 0.00000 0.00000 0.00014 0.00014 2.10312 A15 2.06290 0.00000 0.00000 -0.00008 -0.00008 2.06282 A16 2.07455 0.00001 0.00000 0.00024 0.00024 2.07479 A17 2.07720 -0.00002 0.00000 -0.00014 -0.00014 2.07706 A18 1.98642 0.00001 0.00000 0.00005 0.00005 1.98647 D1 -2.87109 -0.00001 0.00000 0.00006 0.00006 -2.87103 D2 0.62504 0.00001 0.00000 0.00012 0.00012 0.62516 D3 -0.31582 0.00001 0.00000 0.00018 0.00018 -0.31564 D4 -3.10287 0.00003 0.00000 0.00024 0.00024 -3.10263 D5 -0.62502 -0.00001 0.00000 -0.00019 -0.00019 -0.62520 D6 3.10305 -0.00003 0.00000 -0.00052 -0.00052 3.10253 D7 2.87111 0.00000 0.00000 -0.00012 -0.00012 2.87099 D8 0.31600 -0.00001 0.00000 -0.00045 -0.00045 0.31554 D9 -2.87107 -0.00001 0.00000 0.00004 0.00004 -2.87103 D10 0.62510 0.00001 0.00000 0.00006 0.00006 0.62516 D11 -0.31580 0.00001 0.00000 0.00016 0.00016 -0.31564 D12 -3.10282 0.00003 0.00000 0.00019 0.00019 -3.10264 D13 -0.62501 -0.00001 0.00000 -0.00018 -0.00018 -0.62519 D14 3.10303 -0.00002 0.00000 -0.00048 -0.00048 3.10256 D15 2.87116 0.00000 0.00000 -0.00016 -0.00016 2.87100 D16 0.31602 -0.00001 0.00000 -0.00046 -0.00046 0.31556 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000656 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-5.468350D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0759 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0203 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3921 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4571 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6767 -DE/DX = 0.0 ! ! R8 R(2,9) 2.3921 -DE/DX = 0.0 ! ! R9 R(2,12) 2.7767 -DE/DX = 0.0 ! ! R10 R(3,9) 2.4571 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3894 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6767 -DE/DX = 0.0 ! ! R14 R(4,10) 2.7768 -DE/DX = 0.0 ! ! R15 R(4,12) 2.8791 -DE/DX = 0.0 ! ! R16 R(4,14) 2.6766 -DE/DX = 0.0 ! ! R17 R(4,15) 2.7766 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R19 R(6,8) 1.0759 -DE/DX = 0.0 ! ! R20 R(6,12) 2.6766 -DE/DX = 0.0 ! ! R21 R(6,14) 2.0202 -DE/DX = 0.0 ! ! R22 R(6,15) 2.3921 -DE/DX = 0.0 ! ! R23 R(6,16) 2.457 -DE/DX = 0.0 ! ! R24 R(7,12) 2.7766 -DE/DX = 0.0 ! ! R25 R(7,14) 2.3921 -DE/DX = 0.0 ! ! R26 R(8,14) 2.457 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R28 R(9,11) 1.0759 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R30 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R31 R(12,14) 1.3894 -DE/DX = 0.0 ! ! R32 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R33 R(14,16) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8147 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8661 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0143 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1957 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.4911 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1956 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.864 -DE/DX = 0.0 ! ! A8 A(4,6,8) 119.0138 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8127 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.8143 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.8678 -DE/DX = 0.0 ! ! A12 A(11,9,12) 119.0128 -DE/DX = 0.0 ! ! A13 A(9,12,13) 118.1944 -DE/DX = 0.0 ! ! A14 A(9,12,14) 120.492 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1954 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.8629 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.0147 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8135 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.5014 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8121 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -18.0951 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7816 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -35.8108 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 177.7917 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 164.5027 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 18.1052 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) -164.5002 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) 35.8154 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) -18.0942 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) -177.7787 -DE/DX = 0.0 ! ! D13 D(9,12,14,15) -35.8105 -DE/DX = 0.0 ! ! D14 D(9,12,14,16) 177.7907 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 164.5052 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) 18.1065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950872 -1.681761 3.096693 2 1 0 1.386143 -2.645387 3.286422 3 1 0 -0.113503 -1.647974 3.250324 4 6 0 1.705017 -0.543166 3.351800 5 1 0 1.195253 0.402745 3.405324 6 6 0 3.074934 -0.538428 3.120205 7 1 0 3.636283 -1.434194 3.311323 8 1 0 3.630088 0.367075 3.291929 9 6 0 1.031362 -1.789770 1.080896 10 1 0 0.469884 -0.894091 0.889755 11 1 0 0.476322 -2.695382 0.909311 12 6 0 2.401248 -1.784923 0.849345 13 1 0 2.911067 -2.730807 0.795826 14 6 0 3.155343 -0.646265 1.104527 15 1 0 2.719961 0.317319 0.914836 16 1 0 4.219694 -0.679933 0.950779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074259 0.000000 3 H 1.075936 1.801409 0.000000 4 C 1.389321 2.127272 2.130237 0.000000 5 H 2.121354 3.056417 2.437686 1.075859 0.000000 6 C 2.412344 2.705350 3.378484 1.389363 2.121391 7 H 2.705326 2.555531 3.756371 2.127289 3.056438 8 H 3.378469 3.756361 4.251662 2.130264 2.437735 9 C 2.020293 2.392133 2.457080 2.676721 3.199523 10 H 2.392143 3.106539 2.545774 2.776755 2.921649 11 H 2.457085 2.545768 2.631597 3.479580 4.042936 12 C 2.676715 2.776722 3.479573 2.879059 3.573982 13 H 3.199507 2.921602 4.042909 3.573979 4.424098 14 C 3.146533 3.447786 4.036486 2.676623 3.199382 15 H 3.447680 4.022576 4.164781 2.776569 2.921398 16 H 4.036558 4.165003 5.000160 3.479541 4.042799 6 7 8 9 10 6 C 0.000000 7 H 1.074261 0.000000 8 H 1.075928 1.801385 0.000000 9 C 3.146558 3.447732 4.036586 0.000000 10 H 3.447853 4.022660 4.165078 1.074260 0.000000 11 H 4.036495 4.164807 5.000176 1.075939 1.801409 12 C 2.676642 2.776628 3.479564 1.389326 2.127295 13 H 3.199393 2.921450 4.042820 2.121345 3.056423 14 C 2.020162 2.392089 2.457025 2.412355 2.705409 15 H 2.392062 3.106541 2.545855 2.705321 2.555580 16 H 2.457012 2.545869 2.631509 3.378480 3.756416 11 12 13 14 15 11 H 0.000000 12 C 2.130228 0.000000 13 H 2.437646 1.075860 0.000000 14 C 3.378483 1.389360 2.121387 0.000000 15 H 3.756370 2.127273 3.056428 1.074259 0.000000 16 H 4.251657 2.130267 2.437745 1.075925 1.801388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976800 1.206303 0.256758 2 1 0 0.822565 1.277925 1.317472 3 1 0 1.300470 2.125993 -0.198266 4 6 0 1.412481 0.000187 -0.277731 5 1 0 1.804311 0.000208 -1.279699 6 6 0 0.977058 -1.206040 0.256827 7 1 0 0.822830 -1.277606 1.317549 8 1 0 1.301071 -2.125669 -0.198058 9 6 0 -0.977142 1.206046 -0.256753 10 1 0 -0.822940 1.277767 -1.317466 11 1 0 -1.301072 2.125625 0.198319 12 6 0 -1.412490 -0.000205 0.277715 13 1 0 -1.804315 -0.000288 1.279687 14 6 0 -0.976712 -1.206309 -0.256825 15 1 0 -0.822434 -1.277813 -1.317541 16 1 0 -1.300456 -2.126033 0.198051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906697 4.0340616 2.4718226 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10054 -1.03222 -0.95523 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74766 -0.65471 -0.63083 -0.60681 Alpha occ. eigenvalues -- -0.57217 -0.52888 -0.50793 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47903 -0.33716 -0.28101 Alpha virt. eigenvalues -- 0.14408 0.20685 0.28006 0.28802 0.30973 Alpha virt. eigenvalues -- 0.32782 0.33093 0.34110 0.37759 0.38019 Alpha virt. eigenvalues -- 0.38455 0.38826 0.41864 0.53026 0.53980 Alpha virt. eigenvalues -- 0.57308 0.57349 0.88000 0.88842 0.89368 Alpha virt. eigenvalues -- 0.93606 0.97947 0.98264 1.06957 1.07130 Alpha virt. eigenvalues -- 1.07488 1.09163 1.12130 1.14702 1.20023 Alpha virt. eigenvalues -- 1.26122 1.28942 1.29574 1.31545 1.33181 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40629 1.41957 1.43383 Alpha virt. eigenvalues -- 1.45979 1.48866 1.61262 1.62732 1.67674 Alpha virt. eigenvalues -- 1.77711 1.95852 2.00061 2.28232 2.30827 Alpha virt. eigenvalues -- 2.75432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373210 0.397084 0.387641 0.438497 -0.042369 -0.112869 2 H 0.397084 0.474420 -0.024082 -0.049735 0.002274 0.000552 3 H 0.387641 -0.024082 0.471727 -0.044464 -0.002376 0.003385 4 C 0.438497 -0.049735 -0.044464 5.303776 0.407676 0.438423 5 H -0.042369 0.002274 -0.002376 0.407676 0.468728 -0.042366 6 C -0.112869 0.000552 0.003385 0.438423 -0.042366 5.373224 7 H 0.000553 0.001856 -0.000042 -0.049733 0.002274 0.397077 8 H 0.003385 -0.000042 -0.000062 -0.044459 -0.002376 0.387639 9 C 0.093242 -0.021015 -0.010546 -0.055826 0.000216 -0.018440 10 H -0.021014 0.000960 -0.000563 -0.006393 0.000398 0.000461 11 H -0.010546 -0.000563 -0.000292 0.001083 -0.000016 0.000187 12 C -0.055827 -0.006393 0.001083 -0.052661 0.000010 -0.055842 13 H 0.000216 0.000398 -0.000016 0.000010 0.000004 0.000216 14 C -0.018440 0.000461 0.000187 -0.055845 0.000216 0.093356 15 H 0.000461 -0.000005 -0.000011 -0.006394 0.000398 -0.021024 16 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010554 7 8 9 10 11 12 1 C 0.000553 0.003385 0.093242 -0.021014 -0.010546 -0.055827 2 H 0.001856 -0.000042 -0.021015 0.000960 -0.000563 -0.006393 3 H -0.000042 -0.000062 -0.010546 -0.000563 -0.000292 0.001083 4 C -0.049733 -0.044459 -0.055826 -0.006393 0.001083 -0.052661 5 H 0.002274 -0.002376 0.000216 0.000398 -0.000016 0.000010 6 C 0.397077 0.387639 -0.018440 0.000461 0.000187 -0.055842 7 H 0.474432 -0.024082 0.000461 -0.000005 -0.000011 -0.006393 8 H -0.024082 0.471725 0.000187 -0.000011 0.000000 0.001084 9 C 0.000461 0.000187 5.373206 0.397082 0.387640 0.438501 10 H -0.000005 -0.000011 0.397082 0.474418 -0.024083 -0.049731 11 H -0.000011 0.000000 0.387640 -0.024083 0.471732 -0.044466 12 C -0.006393 0.001084 0.438501 -0.049731 -0.044466 5.303770 13 H 0.000398 -0.000016 -0.042371 0.002274 -0.002376 0.407676 14 C -0.021022 -0.010554 -0.112865 0.000552 0.003385 0.438421 15 H 0.000960 -0.000563 0.000553 0.001856 -0.000042 -0.049736 16 H -0.000563 -0.000292 0.003385 -0.000042 -0.000062 -0.044457 13 14 15 16 1 C 0.000216 -0.018440 0.000461 0.000187 2 H 0.000398 0.000461 -0.000005 -0.000011 3 H -0.000016 0.000187 -0.000011 0.000000 4 C 0.000010 -0.055845 -0.006394 0.001084 5 H 0.000004 0.000216 0.000398 -0.000016 6 C 0.000216 0.093356 -0.021024 -0.010554 7 H 0.000398 -0.021022 0.000960 -0.000563 8 H -0.000016 -0.010554 -0.000563 -0.000292 9 C -0.042371 -0.112865 0.000553 0.003385 10 H 0.002274 0.000552 0.001856 -0.000042 11 H -0.002376 0.003385 -0.000042 -0.000062 12 C 0.407676 0.438421 -0.049736 -0.044457 13 H 0.468734 -0.042368 0.002274 -0.002375 14 C -0.042368 5.373225 0.397077 0.387640 15 H 0.002274 0.397077 0.474434 -0.024081 16 H -0.002375 0.387640 -0.024081 0.471720 Mulliken atomic charges: 1 1 C -0.433411 2 H 0.223842 3 H 0.218433 4 C -0.225040 5 H 0.207325 6 C -0.433424 7 H 0.223840 8 H 0.218436 9 C -0.433411 10 H 0.223842 11 H 0.218431 12 C -0.225039 13 H 0.207322 14 C -0.433425 15 H 0.223840 16 H 0.218439 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008864 2 H 0.000000 3 H 0.000000 4 C -0.017716 5 H 0.000000 6 C 0.008852 7 H 0.000000 8 H 0.000000 9 C 0.008862 10 H 0.000000 11 H 0.000000 12 C -0.017717 13 H 0.000000 14 C 0.008854 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.8616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6411 ZZ= -36.8776 XY= -0.0013 XZ= -2.0255 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4105 YY= 3.3235 ZZ= 2.0870 XY= -0.0013 XZ= -2.0255 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.0010 XXZ= 0.0000 XZZ= 0.0001 YZZ= 0.0008 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6061 YYYY= -308.1948 ZZZZ= -86.5041 XXXY= -0.0087 XXXZ= -13.2363 YYYX= -0.0023 YYYZ= -0.0019 ZZZX= -2.6566 ZZZY= -0.0007 XXYY= -111.4676 XXZZ= -73.4598 YYZZ= -68.8321 XXYZ= -0.0008 YYXZ= -4.0224 ZZXY= -0.0006 N-N= 2.317621000800D+02 E-N=-1.001864754810D+03 KE= 2.312264858884D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|16-Mar-2011|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||TSCHAIRb_OPT5||0,1|C,0.950 8719126,-1.6817613086,3.0966925735|H,1.3861429685,-2.6453868719,3.2864 224098|H,-0.1135032558,-1.6479735176,3.2503237827|C,1.7050167029,-0.54 3166412,3.3517995953|H,1.195252878,0.4027447474,3.4053244027|C,3.07493 35535,-0.5384278841,3.1202053855|H,3.6362832584,-1.4341944915,3.311323 2981|H,3.6300882238,0.3670754714,3.2919289294|C,1.031362191,-1.7897696 739,1.0808956234|H,0.4698835622,-0.8940905267,0.8897547341|H,0.4763217 092,-2.6953818203,0.9093106214|C,2.4012478793,-1.7849234895,0.84934481 3|H,2.9110668012,-2.730806716,0.7958263068|C,3.1553430789,-0.646265037 1,1.1045267098|H,2.7199614262,0.3173185906,0.9148361746|H,4.2196936201 ,-0.6799325001,0.95077926||Version=IA32W-G03RevE.01|State=1-A|HF=-231. 6193224|RMSD=7.469e-009|RMSF=3.220e-005|Thermal=0.|Dipole=-0.0000057,0 .0000018,0.0000239|PG=C01 [X(C6H10)]||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 16 16:36:29 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------- TSCHAIRb_OPT5 ------------- Redundant internal coordinates taken from checkpoint file: D:\CHEMISTRY 2010 2011\Computational Lab Mod 3\Cope Arrangement\TSCHAIR_OPT5b.chk Charge = 0 Multiplicity = 1 C,0,0.9508719126,-1.6817613086,3.0966925735 H,0,1.3861429685,-2.6453868719,3.2864224098 H,0,-0.1135032558,-1.6479735176,3.2503237827 C,0,1.7050167029,-0.543166412,3.3517995953 H,0,1.195252878,0.4027447474,3.4053244027 C,0,3.0749335535,-0.5384278841,3.1202053855 H,0,3.6362832584,-1.4341944915,3.3113232981 H,0,3.6300882238,0.3670754714,3.2919289294 C,0,1.031362191,-1.7897696739,1.0808956234 H,0,0.4698835622,-0.8940905267,0.8897547341 H,0,0.4763217092,-2.6953818203,0.9093106214 C,0,2.4012478793,-1.7849234895,0.849344813 H,0,2.9110668012,-2.730806716,0.7958263068 C,0,3.1553430789,-0.6462650371,1.1045267098 H,0,2.7199614262,0.3173185906,0.9148361746 H,0,4.2196936201,-0.6799325001,0.95077926 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0759 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0203 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3921 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4571 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.6767 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.3921 calculate D2E/DX2 analytically ! ! R9 R(2,12) 2.7767 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.4571 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3894 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.6767 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.7768 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.8791 calculate D2E/DX2 analytically ! ! R16 R(4,14) 2.6766 calculate D2E/DX2 analytically ! ! R17 R(4,15) 2.7766 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0759 calculate D2E/DX2 analytically ! ! R20 R(6,12) 2.6766 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.0202 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.3921 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.457 calculate D2E/DX2 analytically ! ! R24 R(7,12) 2.7766 calculate D2E/DX2 analytically ! ! R25 R(7,14) 2.3921 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.457 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0743 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0759 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.3894 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0759 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8147 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8661 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.0143 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.1957 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.4911 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.1956 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 118.864 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 119.0138 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8127 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 113.8143 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 118.8678 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 119.0128 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 118.1944 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 120.492 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1954 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 118.8629 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 119.0147 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8135 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.5014 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 35.8121 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -18.0951 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -177.7816 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -35.8108 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 177.7917 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 164.5027 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 18.1052 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) -164.5002 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) 35.8154 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) -18.0942 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) -177.7787 calculate D2E/DX2 analytically ! ! D13 D(9,12,14,15) -35.8105 calculate D2E/DX2 analytically ! ! D14 D(9,12,14,16) 177.7907 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) 164.5052 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 18.1065 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 0.950872 -1.681761 3.096693 2 1 0 1.386143 -2.645387 3.286422 3 1 0 -0.113503 -1.647974 3.250324 4 6 0 1.705017 -0.543166 3.351800 5 1 0 1.195253 0.402745 3.405324 6 6 0 3.074934 -0.538428 3.120205 7 1 0 3.636283 -1.434194 3.311323 8 1 0 3.630088 0.367075 3.291929 9 6 0 1.031362 -1.789770 1.080896 10 1 0 0.469884 -0.894091 0.889755 11 1 0 0.476322 -2.695382 0.909311 12 6 0 2.401248 -1.784923 0.849345 13 1 0 2.911067 -2.730807 0.795826 14 6 0 3.155343 -0.646265 1.104527 15 1 0 2.719961 0.317319 0.914836 16 1 0 4.219694 -0.679933 0.950779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074259 0.000000 3 H 1.075936 1.801409 0.000000 4 C 1.389321 2.127272 2.130237 0.000000 5 H 2.121354 3.056417 2.437686 1.075859 0.000000 6 C 2.412344 2.705350 3.378484 1.389363 2.121391 7 H 2.705326 2.555531 3.756371 2.127289 3.056438 8 H 3.378469 3.756361 4.251662 2.130264 2.437735 9 C 2.020293 2.392133 2.457080 2.676721 3.199523 10 H 2.392143 3.106539 2.545774 2.776755 2.921649 11 H 2.457085 2.545768 2.631597 3.479580 4.042936 12 C 2.676715 2.776722 3.479573 2.879059 3.573982 13 H 3.199507 2.921602 4.042909 3.573979 4.424098 14 C 3.146533 3.447786 4.036486 2.676623 3.199382 15 H 3.447680 4.022576 4.164781 2.776569 2.921398 16 H 4.036558 4.165003 5.000160 3.479541 4.042799 6 7 8 9 10 6 C 0.000000 7 H 1.074261 0.000000 8 H 1.075928 1.801385 0.000000 9 C 3.146558 3.447732 4.036586 0.000000 10 H 3.447853 4.022660 4.165078 1.074260 0.000000 11 H 4.036495 4.164807 5.000176 1.075939 1.801409 12 C 2.676642 2.776628 3.479564 1.389326 2.127295 13 H 3.199393 2.921450 4.042820 2.121345 3.056423 14 C 2.020162 2.392089 2.457025 2.412355 2.705409 15 H 2.392062 3.106541 2.545855 2.705321 2.555580 16 H 2.457012 2.545869 2.631509 3.378480 3.756416 11 12 13 14 15 11 H 0.000000 12 C 2.130228 0.000000 13 H 2.437646 1.075860 0.000000 14 C 3.378483 1.389360 2.121387 0.000000 15 H 3.756370 2.127273 3.056428 1.074259 0.000000 16 H 4.251657 2.130267 2.437745 1.075925 1.801388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976800 1.206303 0.256758 2 1 0 0.822565 1.277925 1.317472 3 1 0 1.300470 2.125993 -0.198266 4 6 0 1.412481 0.000187 -0.277731 5 1 0 1.804311 0.000208 -1.279699 6 6 0 0.977058 -1.206040 0.256827 7 1 0 0.822830 -1.277606 1.317549 8 1 0 1.301071 -2.125669 -0.198058 9 6 0 -0.977142 1.206046 -0.256753 10 1 0 -0.822940 1.277767 -1.317466 11 1 0 -1.301072 2.125625 0.198319 12 6 0 -1.412490 -0.000205 0.277715 13 1 0 -1.804315 -0.000288 1.279687 14 6 0 -0.976712 -1.206309 -0.256825 15 1 0 -0.822434 -1.277813 -1.317541 16 1 0 -1.300456 -2.126033 0.198051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906697 4.0340616 2.4718226 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 231.7621000800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: D:\CHEMISTRY 2010 2011\Computational Lab Mod 3\Cope Arrangement\TSCHAIR_OPT5b.ch k 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) = -231.619322422 A.U. after 1 cycles Convg = 0.7862D-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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 1.23D-15 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 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. 30 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.08D-15 Conv= 1.00D-12. Inverted reduced A of dimension 321 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10054 -1.03222 -0.95523 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74766 -0.65471 -0.63083 -0.60681 Alpha occ. eigenvalues -- -0.57217 -0.52888 -0.50793 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47903 -0.33716 -0.28101 Alpha virt. eigenvalues -- 0.14408 0.20685 0.28006 0.28802 0.30973 Alpha virt. eigenvalues -- 0.32782 0.33093 0.34110 0.37759 0.38019 Alpha virt. eigenvalues -- 0.38455 0.38826 0.41864 0.53026 0.53980 Alpha virt. eigenvalues -- 0.57308 0.57349 0.88000 0.88842 0.89368 Alpha virt. eigenvalues -- 0.93606 0.97947 0.98264 1.06957 1.07130 Alpha virt. eigenvalues -- 1.07488 1.09163 1.12130 1.14702 1.20023 Alpha virt. eigenvalues -- 1.26122 1.28942 1.29574 1.31545 1.33181 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40629 1.41957 1.43383 Alpha virt. eigenvalues -- 1.45979 1.48866 1.61262 1.62732 1.67674 Alpha virt. eigenvalues -- 1.77711 1.95852 2.00061 2.28232 2.30827 Alpha virt. eigenvalues -- 2.75432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373210 0.397084 0.387641 0.438497 -0.042369 -0.112869 2 H 0.397084 0.474420 -0.024082 -0.049735 0.002274 0.000552 3 H 0.387641 -0.024082 0.471727 -0.044464 -0.002376 0.003385 4 C 0.438497 -0.049735 -0.044464 5.303776 0.407676 0.438423 5 H -0.042369 0.002274 -0.002376 0.407676 0.468728 -0.042366 6 C -0.112869 0.000552 0.003385 0.438423 -0.042366 5.373223 7 H 0.000553 0.001856 -0.000042 -0.049733 0.002274 0.397077 8 H 0.003385 -0.000042 -0.000062 -0.044459 -0.002376 0.387639 9 C 0.093242 -0.021015 -0.010546 -0.055826 0.000216 -0.018440 10 H -0.021014 0.000960 -0.000563 -0.006393 0.000398 0.000461 11 H -0.010546 -0.000563 -0.000292 0.001083 -0.000016 0.000187 12 C -0.055827 -0.006393 0.001083 -0.052661 0.000010 -0.055842 13 H 0.000216 0.000398 -0.000016 0.000010 0.000004 0.000216 14 C -0.018440 0.000461 0.000187 -0.055845 0.000216 0.093356 15 H 0.000461 -0.000005 -0.000011 -0.006394 0.000398 -0.021024 16 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010554 7 8 9 10 11 12 1 C 0.000553 0.003385 0.093242 -0.021014 -0.010546 -0.055827 2 H 0.001856 -0.000042 -0.021015 0.000960 -0.000563 -0.006393 3 H -0.000042 -0.000062 -0.010546 -0.000563 -0.000292 0.001083 4 C -0.049733 -0.044459 -0.055826 -0.006393 0.001083 -0.052661 5 H 0.002274 -0.002376 0.000216 0.000398 -0.000016 0.000010 6 C 0.397077 0.387639 -0.018440 0.000461 0.000187 -0.055842 7 H 0.474432 -0.024082 0.000461 -0.000005 -0.000011 -0.006393 8 H -0.024082 0.471725 0.000187 -0.000011 0.000000 0.001084 9 C 0.000461 0.000187 5.373206 0.397082 0.387640 0.438501 10 H -0.000005 -0.000011 0.397082 0.474418 -0.024083 -0.049731 11 H -0.000011 0.000000 0.387640 -0.024083 0.471732 -0.044466 12 C -0.006393 0.001084 0.438501 -0.049731 -0.044466 5.303770 13 H 0.000398 -0.000016 -0.042371 0.002274 -0.002376 0.407676 14 C -0.021022 -0.010554 -0.112865 0.000552 0.003385 0.438421 15 H 0.000960 -0.000563 0.000553 0.001856 -0.000042 -0.049736 16 H -0.000563 -0.000292 0.003385 -0.000042 -0.000062 -0.044457 13 14 15 16 1 C 0.000216 -0.018440 0.000461 0.000187 2 H 0.000398 0.000461 -0.000005 -0.000011 3 H -0.000016 0.000187 -0.000011 0.000000 4 C 0.000010 -0.055845 -0.006394 0.001084 5 H 0.000004 0.000216 0.000398 -0.000016 6 C 0.000216 0.093356 -0.021024 -0.010554 7 H 0.000398 -0.021022 0.000960 -0.000563 8 H -0.000016 -0.010554 -0.000563 -0.000292 9 C -0.042371 -0.112865 0.000553 0.003385 10 H 0.002274 0.000552 0.001856 -0.000042 11 H -0.002376 0.003385 -0.000042 -0.000062 12 C 0.407676 0.438421 -0.049736 -0.044457 13 H 0.468734 -0.042368 0.002274 -0.002375 14 C -0.042368 5.373225 0.397077 0.387640 15 H 0.002274 0.397077 0.474434 -0.024081 16 H -0.002375 0.387640 -0.024081 0.471720 Mulliken atomic charges: 1 1 C -0.433411 2 H 0.223842 3 H 0.218433 4 C -0.225040 5 H 0.207325 6 C -0.433424 7 H 0.223840 8 H 0.218436 9 C -0.433411 10 H 0.223842 11 H 0.218431 12 C -0.225039 13 H 0.207322 14 C -0.433425 15 H 0.223840 16 H 0.218439 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008864 2 H 0.000000 3 H 0.000000 4 C -0.017715 5 H 0.000000 6 C 0.008852 7 H 0.000000 8 H 0.000000 9 C 0.008862 10 H 0.000000 11 H 0.000000 12 C -0.017717 13 H 0.000000 14 C 0.008854 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084193 2 H -0.009735 3 H 0.018079 4 C -0.212537 5 H 0.027475 6 C 0.084209 7 H -0.009748 8 H 0.018062 9 C 0.084207 10 H -0.009735 11 H 0.018074 12 C -0.212542 13 H 0.027472 14 C 0.084207 15 H -0.009748 16 H 0.018066 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092538 2 H 0.000000 3 H 0.000000 4 C -0.185062 5 H 0.000000 6 C 0.092523 7 H 0.000000 8 H 0.000000 9 C 0.092545 10 H 0.000000 11 H 0.000000 12 C -0.185069 13 H 0.000000 14 C 0.092525 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6411 ZZ= -36.8776 XY= -0.0013 XZ= -2.0255 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4105 YY= 3.3235 ZZ= 2.0870 XY= -0.0013 XZ= -2.0255 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.0010 XXZ= 0.0000 XZZ= 0.0001 YZZ= 0.0008 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6061 YYYY= -308.1948 ZZZZ= -86.5041 XXXY= -0.0087 XXXZ= -13.2363 YYYX= -0.0023 YYYZ= -0.0019 ZZZX= -2.6566 ZZZY= -0.0007 XXYY= -111.4676 XXZZ= -73.4598 YYZZ= -68.8321 XXYZ= -0.0008 YYXZ= -4.0224 ZZXY= -0.0006 N-N= 2.317621000800D+02 E-N=-1.001864754701D+03 KE= 2.312264858510D+02 Exact polarizability: 64.166 -0.001 70.933 -5.808 -0.001 49.764 Approx polarizability: 63.878 -0.001 69.184 -7.405 -0.001 45.878 Full mass-weighted force constant matrix: Low frequencies --- -818.0412 -0.0004 -0.0003 -0.0002 1.6570 2.5883 Low frequencies --- 4.8692 209.5983 396.0788 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0533579 2.5583798 0.4530739 Diagonal vibrational hyperpolarizability: 0.0019196 -0.0153640 -0.0008317 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.0412 209.5983 396.0788 Red. masses -- 9.8870 2.2185 6.7652 Frc consts -- 3.8982 0.0574 0.6253 IR Inten -- 5.8820 1.5746 0.0000 Raman Activ -- 0.0000 0.0000 16.8831 Depolar (P) -- 0.2881 0.5728 0.3851 Depolar (U) -- 0.4473 0.7284 0.5561 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 3 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 4 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 5 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 8 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 9 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 10 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 11 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 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 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 16 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 4 5 6 A A A Frequencies -- 419.2418 422.1152 497.0825 Red. masses -- 4.3759 1.9980 1.8036 Frc consts -- 0.4532 0.2098 0.2626 IR Inten -- 0.0001 6.3460 0.0000 Raman Activ -- 17.2071 0.0003 3.8731 Depolar (P) -- 0.7500 0.7500 0.5419 Depolar (U) -- 0.8571 0.8571 0.7029 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 3 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 8 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 9 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 11 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 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 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 16 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.1073 574.9262 876.1193 Red. masses -- 1.5772 2.6377 1.6030 Frc consts -- 0.2592 0.5137 0.7250 IR Inten -- 1.2946 0.0000 172.0368 Raman Activ -- 0.0000 36.2559 0.0001 Depolar (P) -- 0.5681 0.7495 0.7209 Depolar (U) -- 0.7246 0.8568 0.8378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 2 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.14 -0.03 -0.03 3 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.36 -0.03 0.11 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.15 0.00 -0.02 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.33 0.00 0.18 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.14 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.36 0.03 0.11 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 10 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.14 0.03 -0.03 11 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.36 0.03 0.11 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 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.14 -0.03 -0.03 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.36 -0.03 0.11 10 11 12 A A A Frequencies -- 876.5961 905.0640 909.5593 Red. masses -- 1.3910 1.1816 1.1449 Frc consts -- 0.6298 0.5703 0.5580 IR Inten -- 0.0009 30.2617 0.0000 Raman Activ -- 9.7493 0.0000 0.7436 Depolar (P) -- 0.7222 0.7338 0.7500 Depolar (U) -- 0.8387 0.8465 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 2 1 0.14 0.06 0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 3 1 -0.31 -0.02 -0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 4 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 5 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 6 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 7 1 0.14 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 8 1 -0.31 0.02 -0.16 0.42 0.02 0.17 0.21 -0.11 0.26 9 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 10 1 -0.14 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 11 1 0.31 -0.02 0.16 0.42 0.02 0.17 -0.21 0.11 -0.26 12 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 1 0.41 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 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 16 1 0.31 0.02 0.16 -0.42 0.02 -0.17 0.21 0.11 0.26 13 14 15 A A A Frequencies -- 1019.1136 1086.9568 1097.0244 Red. masses -- 1.2975 1.9473 1.2737 Frc consts -- 0.7940 1.3556 0.9031 IR Inten -- 3.4553 0.0000 38.3429 Raman Activ -- 0.0000 36.5190 0.0000 Depolar (P) -- 0.2287 0.1282 0.5342 Depolar (U) -- 0.3723 0.2272 0.6964 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 2 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 3 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 6 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 7 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.24 0.08 -0.05 8 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 9 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 10 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 11 1 0.01 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 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 0.24 0.29 0.10 0.02 -0.09 0.01 -0.24 -0.08 -0.05 16 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 16 17 18 A A A Frequencies -- 1107.3520 1135.1918 1137.3736 Red. masses -- 1.0523 1.7027 1.0262 Frc consts -- 0.7603 1.2928 0.7822 IR Inten -- 0.0000 4.3284 2.7750 Raman Activ -- 3.5706 0.0000 0.0000 Depolar (P) -- 0.7500 0.6234 0.6997 Depolar (U) -- 0.8571 0.7680 0.8233 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 2 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 3 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 4 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 6 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 7 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 8 1 0.26 0.16 -0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 9 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 10 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 11 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 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 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 16 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 19 20 21 A A A Frequencies -- 1164.8162 1222.0867 1247.3740 Red. masses -- 1.2576 1.1709 1.2330 Frc consts -- 1.0053 1.0303 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0041 12.6568 7.6952 Depolar (P) -- 0.6650 0.0869 0.7500 Depolar (U) -- 0.7988 0.1599 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 2 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 3 1 0.40 -0.20 0.00 -0.03 0.02 0.01 -0.34 0.06 -0.09 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 5 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 6 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 7 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 8 1 0.40 0.20 0.00 -0.03 -0.02 0.01 0.34 0.06 0.09 9 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 10 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 11 1 -0.40 -0.20 0.00 0.03 0.02 -0.01 -0.34 -0.06 -0.09 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 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 16 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 22 23 24 A A A Frequencies -- 1267.2150 1367.6616 1391.5033 Red. masses -- 1.3421 1.4598 1.8719 Frc consts -- 1.2698 1.6088 2.1355 IR Inten -- 6.2048 2.9420 0.0000 Raman Activ -- 0.0000 0.0000 23.9015 Depolar (P) -- 0.7500 0.5053 0.2111 Depolar (U) -- 0.8571 0.6713 0.3485 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 3 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 -0.40 -0.08 -0.06 -0.20 -0.19 0.02 0.19 0.39 -0.03 8 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 11 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 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 -0.40 0.08 -0.06 0.20 -0.19 -0.02 -0.19 0.39 0.03 16 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.6986 1414.3480 1575.0803 Red. masses -- 1.3661 1.9624 1.4009 Frc consts -- 1.6041 2.3129 2.0477 IR Inten -- 0.0001 1.1663 4.9027 Raman Activ -- 26.1155 0.0012 0.0000 Depolar (P) -- 0.7500 0.7498 0.1998 Depolar (U) -- 0.8571 0.8570 0.3331 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 2 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 3 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 9 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 10 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 11 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 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 -0.01 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 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.8703 1677.6304 1679.4076 Red. masses -- 1.2446 1.4313 1.2229 Frc consts -- 1.8910 2.3735 2.0321 IR Inten -- 0.0000 0.1996 11.5496 Raman Activ -- 18.3078 0.0004 0.0000 Depolar (P) -- 0.7500 0.7492 0.7471 Depolar (U) -- 0.8571 0.8566 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 0.03 -0.01 0.06 0.03 2 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 3 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 6 6 0.00 0.00 0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 7 1 -0.08 0.26 0.01 0.11 -0.34 -0.03 -0.07 0.33 0.05 8 1 0.07 0.19 -0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 9 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 10 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 11 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 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 -0.08 -0.26 0.01 -0.11 -0.34 0.03 -0.07 -0.33 0.05 16 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.6427 1731.7773 3299.4834 Red. masses -- 1.2183 2.5125 1.0604 Frc consts -- 2.0275 4.4397 6.8017 IR Inten -- 0.0000 0.0000 19.1198 Raman Activ -- 18.7403 3.3153 0.2048 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.01 0.03 0.01 2 1 0.07 0.33 -0.05 0.04 0.32 -0.06 0.05 -0.01 -0.28 3 1 -0.06 0.15 0.33 -0.03 0.02 0.22 -0.12 -0.34 0.18 4 6 -0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 0.02 5 1 -0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 6 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.00 -0.03 0.01 7 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 0.04 0.01 -0.24 8 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 -0.10 0.30 0.15 9 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.01 -0.03 0.01 10 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 0.05 0.01 -0.28 11 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 -0.12 0.34 0.18 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 0.11 0.03 0.00 0.03 0.01 15 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.23 16 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 -0.10 -0.30 0.15 34 35 36 A A A Frequencies -- 3299.9515 3304.2261 3306.2811 Red. masses -- 1.0588 1.0635 1.0571 Frc consts -- 6.7934 6.8412 6.8082 IR Inten -- 0.0823 0.0069 41.9263 Raman Activ -- 48.0347 147.0261 0.0217 Depolar (P) -- 0.7500 0.2733 0.3080 Depolar (U) -- 0.8571 0.4293 0.4710 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 2 1 -0.05 0.01 0.30 -0.04 0.01 0.23 0.06 -0.02 -0.33 3 1 0.10 0.30 -0.16 0.10 0.30 -0.15 -0.11 -0.30 0.16 4 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.01 0.00 -0.02 -0.14 0.00 0.36 0.00 0.00 0.00 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 7 1 0.06 0.01 -0.34 -0.04 -0.01 0.22 -0.06 -0.02 0.34 8 1 -0.12 0.34 0.18 0.10 -0.29 -0.15 0.11 -0.31 -0.16 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 1 -0.05 -0.01 0.31 0.04 0.01 -0.23 -0.05 -0.02 0.33 11 1 0.10 -0.30 -0.16 -0.10 0.30 0.15 0.11 -0.30 -0.16 12 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.01 0.00 -0.02 0.14 0.00 -0.36 0.00 0.00 -0.01 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.06 -0.01 -0.34 0.04 -0.01 -0.23 0.06 -0.02 -0.34 16 1 -0.11 -0.34 0.18 -0.10 -0.29 0.15 -0.11 -0.31 0.16 37 38 39 A A A Frequencies -- 3316.8063 3319.4077 3372.6626 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0336 7.4701 IR Inten -- 26.5324 0.0001 6.4315 Raman Activ -- 0.0010 321.2622 0.0018 Depolar (P) -- 0.1060 0.1404 0.7257 Depolar (U) -- 0.1917 0.2463 0.8410 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 2 1 0.04 -0.01 -0.22 0.04 -0.02 -0.26 -0.06 0.03 0.36 3 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 4 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 5 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 0.04 0.01 -0.22 0.04 0.02 -0.27 0.06 0.03 -0.36 8 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 10 1 0.04 0.01 -0.22 -0.04 -0.02 0.26 0.06 0.03 -0.36 11 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 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 0.04 -0.01 -0.22 -0.04 0.02 0.26 -0.06 0.03 0.36 16 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 40 41 42 A A A Frequencies -- 3378.2842 3378.6177 3383.1215 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4948 7.4897 7.5004 IR Inten -- 0.0002 0.0008 43.1390 Raman Activ -- 125.6474 93.6427 0.0017 Depolar (P) -- 0.6391 0.7498 0.7487 Depolar (U) -- 0.7798 0.8570 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 2 1 0.06 -0.03 -0.33 0.06 -0.03 -0.39 -0.06 0.03 0.36 3 1 0.09 0.27 -0.13 0.10 0.29 -0.14 -0.09 -0.27 0.13 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 0.16 6 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 7 1 0.06 0.03 -0.36 -0.05 -0.02 0.36 -0.06 -0.03 0.36 8 1 0.10 -0.30 -0.14 -0.09 0.27 0.13 -0.09 0.27 0.13 9 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 10 1 -0.06 -0.03 0.36 0.05 0.03 -0.36 -0.06 -0.03 0.36 11 1 -0.10 0.29 0.14 0.09 -0.27 -0.13 -0.09 0.27 0.13 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 -0.06 0.03 0.33 -0.06 0.03 0.38 -0.06 0.03 0.36 16 1 -0.09 -0.28 0.13 -0.10 -0.29 0.14 -0.09 -0.27 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 393.13245 447.37571 730.12570 X 0.99990 -0.00009 -0.01381 Y 0.00009 1.00000 0.00000 Z 0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19360 0.11863 Rotational constants (GHZ): 4.59067 4.03406 2.47182 1 imaginary frequencies ignored. Zero-point vibrational energy 400709.8 (Joules/Mol) 95.77195 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.56 569.87 603.19 607.33 715.19 (Kelvin) 759.83 827.19 1260.54 1261.22 1302.18 1308.65 1466.28 1563.89 1578.37 1593.23 1633.29 1636.42 1675.91 1758.31 1794.69 1823.24 1967.76 2002.06 2031.12 2034.93 2266.19 2310.49 2413.73 2416.29 2418.07 2491.64 4747.21 4747.89 4754.04 4757.00 4772.14 4775.88 4852.50 4860.59 4861.07 4867.55 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.887 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813495D-57 -57.089645 -131.453766 Total V=0 0.129301D+14 13.111602 30.190580 Vib (Bot) 0.216974D-69 -69.663593 -160.406351 Vib (Bot) 1 0.947757D+00 -0.023303 -0.053657 Vib (Bot) 2 0.451290D+00 -0.345544 -0.795645 Vib (Bot) 3 0.419069D+00 -0.377715 -0.869721 Vib (Bot) 4 0.415302D+00 -0.381636 -0.878750 Vib (Bot) 5 0.331491D+00 -0.479529 -1.104156 Vib (Bot) 6 0.303368D+00 -0.518031 -1.192809 Vib (Bot) 7 0.266392D+00 -0.574479 -1.322786 Vib (V=0) 0.344869D+01 0.537654 1.237994 Vib (V=0) 1 0.157156D+01 0.196331 0.452069 Vib (V=0) 2 0.117354D+01 0.069500 0.160029 Vib (V=0) 3 0.115239D+01 0.061601 0.141842 Vib (V=0) 4 0.114998D+01 0.060691 0.139746 Vib (V=0) 5 0.109991D+01 0.041355 0.095224 Vib (V=0) 6 0.108484D+01 0.035364 0.081428 Vib (V=0) 7 0.106654D+01 0.027976 0.064417 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128278D+06 5.108151 11.761952 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082043 0.000020587 0.000037960 2 1 -0.000007511 0.000009384 -0.000002469 3 1 -0.000041547 0.000015773 -0.000002887 4 6 0.000019832 -0.000041743 -0.000014580 5 1 0.000005646 -0.000007873 0.000002665 6 6 -0.000062627 -0.000068048 0.000003079 7 1 -0.000004208 0.000011476 0.000002742 8 1 0.000011124 0.000050553 -0.000003187 9 6 0.000065778 0.000055168 -0.000037796 10 1 0.000006084 -0.000010784 0.000003139 11 1 -0.000010076 -0.000041372 0.000002596 12 6 -0.000026550 0.000034114 0.000018363 13 1 -0.000003000 0.000009811 -0.000003553 14 6 -0.000094407 -0.000010542 -0.000003403 15 1 0.000009175 -0.000007552 -0.000004629 16 1 0.000050243 -0.000018952 0.000001960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094407 RMS 0.000032203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052489 RMS 0.000018562 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 --- -0.04730 0.00863 0.01065 0.01343 0.01374 Eigenvalues --- 0.01665 0.02139 0.02441 0.02621 0.03175 Eigenvalues --- 0.03311 0.03569 0.04085 0.04275 0.04642 Eigenvalues --- 0.04715 0.08261 0.09005 0.11807 0.12430 Eigenvalues --- 0.12504 0.12600 0.13008 0.13476 0.15929 Eigenvalues --- 0.16004 0.18257 0.19583 0.31863 0.35366 Eigenvalues --- 0.35770 0.36305 0.36322 0.37522 0.38642 Eigenvalues --- 0.38986 0.39279 0.39699 0.40191 0.48176 Eigenvalues --- 0.48811 0.512761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01127 0.01565 0.13956 -0.37803 -0.09489 R6 R7 R8 R9 R10 1 -0.19674 -0.13740 -0.09489 0.05200 -0.19674 R11 R12 R13 R14 R15 1 0.00000 -0.13959 -0.13740 0.05200 0.00000 R16 R17 R18 R19 R20 1 0.13740 -0.05197 -0.01127 -0.01565 0.13741 R21 R22 R23 R24 R25 1 0.37804 0.09490 0.19672 -0.05196 0.09490 R26 R27 R28 R29 R30 1 0.19673 0.01127 0.01565 0.13956 0.00000 R31 R32 R33 A1 A2 1 -0.13958 -0.01127 -0.01565 -0.01761 -0.06778 A3 A4 A5 A6 A7 1 -0.06348 -0.02054 0.00000 0.02055 0.06779 A8 A9 A10 A11 A12 1 0.06350 0.01762 -0.01761 -0.06778 -0.06348 A13 A14 A15 A16 A17 1 -0.02054 -0.00001 0.02055 0.06779 0.06350 A18 D1 D2 D3 D4 1 0.01761 0.11632 0.11225 -0.16214 -0.16621 D5 D6 D7 D8 D9 1 0.11222 -0.16623 0.11630 -0.16215 0.11633 D10 D11 D12 D13 D14 1 0.11225 -0.16213 -0.16621 0.11222 -0.16623 D15 D16 1 0.11630 -0.16215 Angle between quadratic step and forces= 64.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020709 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R2 2.03322 0.00003 0.00000 0.00011 0.00011 2.03333 R3 2.62544 -0.00005 0.00000 -0.00010 -0.00010 2.62534 R4 3.81780 0.00002 0.00000 0.00026 0.00026 3.81806 R5 4.52050 0.00000 0.00000 0.00020 0.00020 4.52070 R6 4.64322 0.00001 0.00000 0.00009 0.00009 4.64331 R7 5.05826 -0.00001 0.00000 0.00008 0.00008 5.05834 R8 4.52048 0.00000 0.00000 0.00022 0.00022 4.52070 R9 5.24724 0.00000 0.00000 0.00029 0.00029 5.24753 R10 4.64321 0.00001 0.00000 0.00010 0.00010 4.64331 R11 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R12 2.62552 -0.00005 0.00000 -0.00018 -0.00018 2.62534 R13 5.05827 -0.00001 0.00000 0.00007 0.00007 5.05834 R14 5.24731 0.00000 0.00000 0.00022 0.00022 5.24753 R15 5.44063 -0.00001 0.00000 -0.00009 -0.00009 5.44054 R16 5.05808 -0.00002 0.00000 0.00026 0.00026 5.05834 R17 5.24696 0.00000 0.00000 0.00057 0.00057 5.24753 R18 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R19 2.03321 0.00004 0.00000 0.00012 0.00012 2.03333 R20 5.05812 -0.00002 0.00000 0.00022 0.00022 5.05834 R21 3.81755 0.00001 0.00000 0.00051 0.00051 3.81806 R22 4.52034 0.00000 0.00000 0.00036 0.00036 4.52070 R23 4.64308 0.00001 0.00000 0.00023 0.00023 4.64331 R24 5.24707 0.00000 0.00000 0.00046 0.00046 5.24753 R25 4.52039 0.00000 0.00000 0.00031 0.00031 4.52070 R26 4.64310 0.00001 0.00000 0.00021 0.00021 4.64331 R27 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R28 2.03323 0.00003 0.00000 0.00010 0.00010 2.03333 R29 2.62545 -0.00005 0.00000 -0.00011 -0.00011 2.62534 R30 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R31 2.62551 -0.00004 0.00000 -0.00017 -0.00017 2.62534 R32 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R33 2.03320 0.00004 0.00000 0.00013 0.00013 2.03333 A1 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A2 2.07460 0.00001 0.00000 0.00014 0.00014 2.07474 A3 2.07719 -0.00001 0.00000 -0.00012 -0.00012 2.07707 A4 2.06290 0.00000 0.00000 -0.00008 -0.00008 2.06283 A5 2.10297 0.00000 0.00000 0.00018 0.00018 2.10314 A6 2.06290 0.00000 0.00000 -0.00007 -0.00007 2.06283 A7 2.07457 0.00001 0.00000 0.00018 0.00018 2.07474 A8 2.07718 -0.00001 0.00000 -0.00011 -0.00011 2.07707 A9 1.98641 0.00001 0.00000 0.00011 0.00011 1.98651 A10 1.98643 0.00001 0.00000 0.00008 0.00008 1.98651 A11 2.07463 0.00001 0.00000 0.00011 0.00011 2.07474 A12 2.07717 -0.00001 0.00000 -0.00009 -0.00009 2.07707 A13 2.06288 0.00000 0.00000 -0.00005 -0.00005 2.06283 A14 2.10298 0.00000 0.00000 0.00016 0.00016 2.10314 A15 2.06290 0.00000 0.00000 -0.00007 -0.00007 2.06283 A16 2.07455 0.00001 0.00000 0.00020 0.00020 2.07474 A17 2.07720 -0.00002 0.00000 -0.00012 -0.00012 2.07707 A18 1.98642 0.00001 0.00000 0.00009 0.00009 1.98651 D1 -2.87109 -0.00001 0.00000 0.00006 0.00006 -2.87103 D2 0.62504 0.00001 0.00000 -0.00001 -0.00001 0.62503 D3 -0.31582 0.00001 0.00000 0.00025 0.00025 -0.31556 D4 -3.10287 0.00003 0.00000 0.00019 0.00019 -3.10268 D5 -0.62502 -0.00001 0.00000 -0.00002 -0.00002 -0.62503 D6 3.10305 -0.00003 0.00000 -0.00037 -0.00037 3.10268 D7 2.87111 0.00000 0.00000 -0.00008 -0.00008 2.87103 D8 0.31600 -0.00001 0.00000 -0.00043 -0.00043 0.31556 D9 -2.87107 -0.00001 0.00000 0.00003 0.00003 -2.87103 D10 0.62510 0.00001 0.00000 -0.00006 -0.00006 0.62503 D11 -0.31580 0.00001 0.00000 0.00024 0.00024 -0.31556 D12 -3.10282 0.00003 0.00000 0.00014 0.00014 -3.10268 D13 -0.62501 -0.00001 0.00000 -0.00002 -0.00002 -0.62503 D14 3.10303 -0.00002 0.00000 -0.00035 -0.00035 3.10268 D15 2.87116 0.00000 0.00000 -0.00012 -0.00012 2.87103 D16 0.31602 -0.00001 0.00000 -0.00045 -0.00045 0.31556 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000689 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-5.527925D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0759 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0203 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3921 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4571 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6767 -DE/DX = 0.0 ! ! R8 R(2,9) 2.3921 -DE/DX = 0.0 ! ! R9 R(2,12) 2.7767 -DE/DX = 0.0 ! ! R10 R(3,9) 2.4571 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3894 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6767 -DE/DX = 0.0 ! ! R14 R(4,10) 2.7768 -DE/DX = 0.0 ! ! R15 R(4,12) 2.8791 -DE/DX = 0.0 ! ! R16 R(4,14) 2.6766 -DE/DX = 0.0 ! ! R17 R(4,15) 2.7766 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R19 R(6,8) 1.0759 -DE/DX = 0.0 ! ! R20 R(6,12) 2.6766 -DE/DX = 0.0 ! ! R21 R(6,14) 2.0202 -DE/DX = 0.0 ! ! R22 R(6,15) 2.3921 -DE/DX = 0.0 ! ! R23 R(6,16) 2.457 -DE/DX = 0.0 ! ! R24 R(7,12) 2.7766 -DE/DX = 0.0 ! ! R25 R(7,14) 2.3921 -DE/DX = 0.0 ! ! R26 R(8,14) 2.457 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R28 R(9,11) 1.0759 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R30 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R31 R(12,14) 1.3894 -DE/DX = 0.0 ! ! R32 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R33 R(14,16) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8147 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8661 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0143 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1957 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.4911 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1956 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.864 -DE/DX = 0.0 ! ! A8 A(4,6,8) 119.0138 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8127 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.8143 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.8678 -DE/DX = 0.0 ! ! A12 A(11,9,12) 119.0128 -DE/DX = 0.0 ! ! A13 A(9,12,13) 118.1944 -DE/DX = 0.0 ! ! A14 A(9,12,14) 120.492 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1954 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.8629 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.0147 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8135 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.5014 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8121 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -18.0951 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7816 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -35.8108 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 177.7917 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 164.5027 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 18.1052 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) -164.5002 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) 35.8154 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) -18.0942 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) -177.7787 -DE/DX = 0.0 ! ! D13 D(9,12,14,15) -35.8105 -DE/DX = 0.0 ! ! D14 D(9,12,14,16) 177.7907 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 164.5052 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) 18.1065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|16-Mar-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||TSCHAIRb_OPT5||0,1|C,0 .9508719126,-1.6817613086,3.0966925735|H,1.3861429685,-2.6453868719,3. 2864224098|H,-0.1135032558,-1.6479735176,3.2503237827|C,1.7050167029,- 0.543166412,3.3517995953|H,1.195252878,0.4027447474,3.4053244027|C,3.0 749335535,-0.5384278841,3.1202053855|H,3.6362832584,-1.4341944915,3.31 13232981|H,3.6300882238,0.3670754714,3.2919289294|C,1.031362191,-1.789 7696739,1.0808956234|H,0.4698835622,-0.8940905267,0.8897547341|H,0.476 3217092,-2.6953818203,0.9093106214|C,2.4012478793,-1.7849234895,0.8493 44813|H,2.9110668012,-2.730806716,0.7958263068|C,3.1553430789,-0.64626 50371,1.1045267098|H,2.7199614262,0.3173185906,0.9148361746|H,4.219693 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0421,-0.00001148,-0.00000274,-0.00001112,-0.00005055,0.00000319,-0.000 06578,-0.00005517,0.00003780,-0.00000608,0.00001078,-0.00000314,0.0000 1008,0.00004137,-0.00000260,0.00002655,-0.00003411,-0.00001836,0.00000 300,-0.00000981,0.00000355,0.00009441,0.00001054,0.00000340,-0.0000091 8,0.00000755,0.00000463,-0.00005024,0.00001895,-0.00000196|||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 16 16:36:50 2011.