Entering Link 1 = C:\G03W\l1.exe PID= 3880. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 15-Feb-2011 ****************************************** %chk=cis_butadiene_AM1_optimisation.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=50,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/14=-1,18=50/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/14=-1,18=50/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; --------------------------------------------- Cis butadiene AM1 semi-empirical optimisation --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 C 3 B4 1 A3 2 D2 0 H 5 B5 3 A4 1 D3 0 H 5 B6 3 A5 1 D4 0 C 1 B7 3 A6 5 D5 0 H 8 B8 1 A7 3 D6 0 H 8 B9 1 A8 3 D7 0 Variables: B1 1.07 B2 1.54 B3 1.07 B4 1.3552 B5 1.07 B6 1.07 B7 1.3552 B8 1.07 B9 1.07 A1 119.88653 A2 119.88653 A3 120.22695 A4 120.22695 A5 119.88653 A6 120.22695 A7 120.22695 A8 119.88653 D1 0. D2 180. D3 0. D4 180. D5 0. D6 -163.70298 D7 16.29702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,8) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.3552 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,8) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.8865 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.2269 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(3,5,6) 120.2269 estimate D2E/DX2 ! ! A8 A(3,5,7) 119.8865 estimate D2E/DX2 ! ! A9 A(6,5,7) 119.8865 estimate D2E/DX2 ! ! A10 A(1,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(1,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(8,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(2,1,8,9) 16.297 estimate D2E/DX2 ! ! D5 D(2,1,8,10) -163.703 estimate D2E/DX2 ! ! D6 D(3,1,8,9) -163.703 estimate D2E/DX2 ! ! D7 D(1,3,5,6) 0.0 estimate D2E/DX2 ! ! D8 D(1,3,5,7) 180.0 estimate D2E/DX2 ! ! D9 D(4,3,5,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 40 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 6 0 1.335201 0.000000 -0.767357 4 1 0 2.259722 0.000000 -0.228691 5 6 0 1.343253 0.000000 -2.122533 6 1 0 0.421949 0.000000 -2.666683 7 1 0 2.274110 0.000000 -2.650176 8 6 0 -1.174977 0.000000 -0.675274 9 1 0 -2.084172 0.259436 -0.174318 10 1 0 -1.193551 -0.260330 -1.712956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.271265 0.000000 4 H 2.271265 2.606327 1.070000 0.000000 5 C 2.511867 3.463611 1.355200 2.103938 0.000000 6 H 2.699859 3.760431 2.107479 3.053066 1.070000 7 H 3.492135 4.360193 2.103938 2.421527 1.070000 8 C 1.355200 2.103938 2.511867 3.463611 2.904487 9 H 2.107479 2.441190 3.480103 4.351975 3.950961 10 H 2.103938 3.039273 2.712290 3.767746 2.582809 6 7 8 9 10 6 H 0.000000 7 H 1.852234 0.000000 8 C 2.552623 3.974473 0.000000 9 H 3.543986 5.019143 1.070000 0.000000 10 H 1.893992 3.601503 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -0.768954 0.625741 0.014252 2 1 0 -1.300317 1.554335 0.030593 3 6 0 0.770994 0.622941 0.001961 4 1 0 1.305923 1.549596 0.009791 5 6 0 1.450964 -0.549142 -0.018740 6 1 0 0.921550 -1.478958 -0.026656 7 1 0 2.520922 -0.544731 -0.027197 8 6 0 -1.453425 -0.543861 0.004442 9 1 0 -2.493394 -0.557290 -0.246924 10 1 0 -0.952161 -1.457028 0.248901 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1062840 6.1008577 4.6354784 Standard basis: VSTO-3G (5D, 7F) There are 22 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. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8966803685 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.689D+00 DiagD=T ESCF= 5.670380 Diff= 0.133D+01 RMSDP= 0.302D+00. It= 2 PL= 0.538D-01 DiagD=T ESCF= 2.090204 Diff=-0.358D+01 RMSDP= 0.788D-02. It= 3 PL= 0.143D-01 DiagD=F ESCF= 1.828096 Diff=-0.262D+00 RMSDP= 0.338D-02. It= 4 PL= 0.725D-03 DiagD=F ESCF= 1.793900 Diff=-0.342D-01 RMSDP= 0.358D-03. It= 5 PL= 0.344D-03 DiagD=F ESCF= 1.802932 Diff= 0.903D-02 RMSDP= 0.171D-03. 3-point extrapolation. It= 6 PL= 0.162D-03 DiagD=F ESCF= 1.802865 Diff=-0.669D-04 RMSDP= 0.151D-03. It= 7 PL= 0.107D-02 DiagD=F ESCF= 1.801357 Diff=-0.151D-02 RMSDP= 0.595D-03. It= 8 PL= 0.568D-03 DiagD=F ESCF= 1.803099 Diff= 0.174D-02 RMSDP= 0.293D-03. It= 9 PL= 0.264D-03 DiagD=F ESCF= 1.802907 Diff=-0.193D-03 RMSDP= 0.265D-03. It= 10 PL= 0.296D-04 DiagD=F ESCF= 1.802797 Diff=-0.109D-03 RMSDP= 0.147D-04. It= 11 PL= 0.140D-04 DiagD=F ESCF= 1.802844 Diff= 0.470D-04 RMSDP= 0.778D-05. 3-point extrapolation. It= 12 PL= 0.767D-05 DiagD=F ESCF= 1.802844 Diff=-0.143D-06 RMSDP= 0.904D-05. It= 13 PL= 0.622D-04 DiagD=F ESCF= 1.802842 Diff=-0.216D-05 RMSDP= 0.287D-04. It= 14 PL= 0.287D-04 DiagD=F ESCF= 1.802845 Diff= 0.295D-05 RMSDP= 0.157D-04. It= 15 PL= 0.153D-04 DiagD=F ESCF= 1.802844 Diff=-0.589D-06 RMSDP= 0.188D-04. It= 16 PL= 0.145D-05 DiagD=F ESCF= 1.802844 Diff=-0.556D-06 RMSDP= 0.839D-06. It= 17 PL= 0.768D-06 DiagD=F ESCF= 1.802844 Diff= 0.291D-06 RMSDP= 0.461D-06. 3-point extrapolation. It= 18 PL= 0.399D-06 DiagD=F ESCF= 1.802844 Diff=-0.543D-09 RMSDP= 0.519D-06. It= 19 PL= 0.370D-05 DiagD=F ESCF= 1.802844 Diff=-0.133D-07 RMSDP= 0.198D-05. It= 20 PL= 0.169D-05 DiagD=F ESCF= 1.802844 Diff= 0.179D-07 RMSDP= 0.113D-05. It= 21 PL= 0.921D-06 DiagD=F ESCF= 1.802844 Diff=-0.326D-08 RMSDP= 0.140D-05. It= 22 PL= 0.745D-07 DiagD=F ESCF= 1.802844 Diff=-0.330D-08 RMSDP= 0.691D-07. Energy= 0.066254592584 NIter= 23. Dipole moment= 0.000248 0.000893 0.006611 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.31260 -1.12305 -0.87792 -0.71399 -0.62391 Alpha occ. eigenvalues -- -0.54450 -0.51696 -0.46153 -0.44720 -0.42118 Alpha occ. eigenvalues -- -0.34315 Alpha virt. eigenvalues -- 0.01738 0.07407 0.13982 0.15525 0.16419 Alpha virt. eigenvalues -- 0.17324 0.18714 0.19463 0.20395 0.20863 Alpha virt. eigenvalues -- 0.21764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139119 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.872501 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.138591 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.872904 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.217332 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884794 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.885945 0.000000 0.000000 0.000000 8 C 0.000000 4.219203 0.000000 0.000000 9 H 0.000000 0.000000 0.884442 0.000000 10 H 0.000000 0.000000 0.000000 0.885169 Mulliken atomic charges: 1 1 C -0.139119 2 H 0.127499 3 C -0.138591 4 H 0.127096 5 C -0.217332 6 H 0.115206 7 H 0.114055 8 C -0.219203 9 H 0.115558 10 H 0.114831 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011620 2 H 0.000000 3 C -0.011495 4 H 0.000000 5 C 0.011928 6 H 0.000000 7 H 0.000000 8 C 0.011187 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031114688 0.000791618 -0.061893728 2 1 0.008580435 0.006253459 0.018119802 3 6 -0.069603006 -0.006773519 -0.005823495 4 1 0.011246262 0.000259979 0.016528878 5 6 0.001045839 0.000309761 0.050981426 6 1 -0.011393704 0.000303452 -0.017038798 7 1 0.014415411 0.000419339 -0.013561454 8 6 0.042387491 -0.000988732 0.025568903 9 1 -0.019344426 -0.002572543 0.006913037 10 1 -0.008448991 0.001997187 -0.019794570 ------------------------------------------------------------------- Cartesian Forces: Max 0.069603006 RMS 0.024030842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062559422 RMS 0.016975296 Search for a local minimum. Step number 1 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. RFO step: Lambda= 6.10304625D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12030919 RMS(Int)= 0.01900496 Iteration 2 RMS(Cart)= 0.03374533 RMS(Int)= 0.00311330 Iteration 3 RMS(Cart)= 0.00114374 RMS(Int)= 0.00291826 Iteration 4 RMS(Cart)= 0.00000542 RMS(Int)= 0.00291826 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00291826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01812 0.00000 0.04973 0.04973 2.07174 R2 2.91018 -0.06256 0.00000 -0.21654 -0.21654 2.69364 R3 2.56096 -0.01898 0.00000 -0.03589 -0.03589 2.52507 R4 2.02201 0.01804 0.00000 0.04971 0.04971 2.07171 R5 2.56096 -0.02036 0.00000 -0.03862 -0.03862 2.52233 R6 2.02201 0.01848 0.00000 0.04915 0.04915 2.07116 R7 2.02201 0.01923 0.00000 0.05086 0.05086 2.07287 R8 2.02201 0.01905 0.00000 0.05048 0.05048 2.07249 R9 2.02201 0.01886 0.00000 0.05015 0.05015 2.07216 A1 2.09241 -0.01789 0.00000 -0.07676 -0.08184 2.01058 A2 2.09241 -0.00055 0.00000 0.01473 0.00916 2.10158 A3 2.09836 0.01844 0.00000 0.06203 0.05679 2.15515 A4 2.09241 -0.01802 0.00000 -0.07720 -0.07993 2.01249 A5 2.09836 0.01861 0.00000 0.06110 0.05831 2.15667 A6 2.09241 -0.00059 0.00000 0.01610 0.01320 2.10562 A7 2.09836 0.00881 0.00000 0.04248 0.04243 2.14079 A8 2.09241 0.00034 0.00000 0.01281 0.01276 2.10518 A9 2.09241 -0.00914 0.00000 -0.05529 -0.05534 2.03707 A10 2.09836 -0.00023 0.00000 0.00625 0.00010 2.09846 A11 2.09241 0.00920 0.00000 0.04825 0.04211 2.13452 A12 2.09241 -0.00897 0.00000 -0.05449 -0.06077 2.03165 D1 0.00000 -0.00245 0.00000 -0.06530 -0.06122 -0.06122 D2 3.14159 0.00088 0.00000 0.07863 0.07737 -3.06422 D3 3.14159 0.00393 0.00000 0.13196 0.12914 -3.01245 D4 0.28444 -0.00280 0.00000 -0.04888 -0.04813 0.23631 D5 -2.85716 -0.00973 0.00000 -0.26248 -0.26140 -3.11855 D6 -2.85716 -0.00918 0.00000 -0.24615 -0.24798 -3.10514 D7 0.00000 -0.00140 0.00000 -0.08141 -0.08228 -0.08228 D8 3.14159 -0.00074 0.00000 -0.06356 -0.06356 3.07804 D9 3.14159 0.00193 0.00000 0.06252 0.06339 -3.07820 Item Value Threshold Converged? Maximum Force 0.062559 0.000450 NO RMS Force 0.016975 0.000300 NO Maximum Displacement 0.338918 0.001800 NO RMS Displacement 0.141116 0.001200 NO Predicted change in Energy=-1.844371D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026296 0.078859 -0.074632 2 1 0 0.113797 0.109923 1.017747 3 6 0 1.259510 -0.043033 -0.778993 4 1 0 2.159673 -0.031517 -0.153329 5 6 0 1.355602 -0.010609 -2.109896 6 1 0 0.478406 0.037681 -2.765205 7 1 0 2.335999 -0.049395 -2.600344 8 6 0 -1.170048 -0.058449 -0.653737 9 1 0 -2.086501 0.080089 -0.067477 10 1 0 -1.291199 -0.114443 -1.742123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096318 0.000000 3 C 1.425412 2.136429 0.000000 4 H 2.137679 2.361574 1.096304 0.000000 5 C 2.432562 3.367307 1.334761 2.115448 0.000000 6 H 2.728604 3.801168 2.135807 3.106982 1.096008 7 H 3.424966 4.249016 2.115700 2.453424 1.096914 8 C 1.336209 2.114347 2.432833 3.367220 2.915750 9 H 2.112809 2.453550 3.423040 4.248507 4.003470 10 H 2.133936 3.105033 2.727422 3.799955 2.674246 6 7 8 9 10 6 H 0.000000 7 H 1.866926 0.000000 8 C 2.680474 4.010203 0.000000 9 H 3.722671 5.098105 1.096712 0.000000 10 H 2.049717 3.727913 1.096539 1.864077 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 0.710643 0.585177 0.059006 2 1 0 1.179416 1.576204 0.053541 3 6 0 -0.710577 0.585503 -0.050227 4 1 0 -1.179088 1.576514 -0.066850 5 6 0 -1.456808 -0.518615 0.024941 6 1 0 -1.022445 -1.521913 0.102112 7 1 0 -2.551507 -0.456233 -0.006091 8 6 0 1.458001 -0.517195 -0.049098 9 1 0 2.545903 -0.461449 0.077948 10 1 0 1.020168 -1.522345 -0.068393 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3059636 6.2214686 4.7746068 Standard basis: VSTO-3G (5D, 7F) There are 22 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. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.4556425405 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.117D+01 DiagD=T ESCF= 59.778136 Diff= 0.554D+02 RMSDP= 0.302D+00. It= 2 PL= 0.384D+00 DiagD=T ESCF= 10.753022 Diff=-0.490D+02 RMSDP= 0.509D-01. It= 3 PL= 0.194D+00 DiagD=T ESCF= 3.032561 Diff=-0.772D+01 RMSDP= 0.413D-01. It= 4 PL= 0.353D-01 DiagD=T ESCF= -0.474278 Diff=-0.351D+01 RMSDP= 0.655D-02. It= 5 PL= 0.115D-01 DiagD=F ESCF= 1.445438 Diff= 0.192D+01 RMSDP= 0.147D-02. It= 6 PL= 0.437D-02 DiagD=F ESCF= 1.438520 Diff=-0.692D-02 RMSDP= 0.846D-03. It= 7 PL= 0.212D-03 DiagD=F ESCF= 1.436816 Diff=-0.170D-02 RMSDP= 0.508D-04. It= 8 PL= 0.127D-03 DiagD=F ESCF= 1.437447 Diff= 0.631D-03 RMSDP= 0.212D-04. It= 9 PL= 0.616D-04 DiagD=F ESCF= 1.437446 Diff=-0.141D-05 RMSDP= 0.190D-04. It= 10 PL= 0.359D-05 DiagD=F ESCF= 1.437445 Diff=-0.750D-06 RMSDP= 0.127D-05. It= 11 PL= 0.152D-05 DiagD=F ESCF= 1.437445 Diff= 0.341D-06 RMSDP= 0.651D-06. It= 12 PL= 0.631D-06 DiagD=F ESCF= 1.437445 Diff=-0.118D-08 RMSDP= 0.625D-06. It= 13 PL= 0.979D-07 DiagD=F ESCF= 1.437445 Diff=-0.753D-09 RMSDP= 0.750D-07. Energy= 0.052826181691 NIter= 14. Dipole moment= -0.006298 -0.023132 0.036712 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017692324 -0.020828664 0.008762719 2 1 -0.000723127 0.005960904 0.006230734 3 6 0.015554205 0.013890985 -0.011251143 4 1 0.005773102 -0.004158255 0.002645211 5 6 0.006968493 -0.003788997 -0.002793816 6 1 0.001408491 0.000275877 -0.002566281 7 1 -0.000642026 -0.000326456 -0.002982513 8 6 -0.004790581 0.019337104 0.002751619 9 1 -0.002885269 -0.005583282 -0.001067137 10 1 -0.002970964 -0.004779217 0.000270607 ------------------------------------------------------------------- Cartesian Forces: Max 0.020828664 RMS 0.008333098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033014718 RMS 0.008556049 Search for a local minimum. Step number 2 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1242666E-01 0.2394454E-01 0.5189768 Update second derivatives using D2CorL and points 1 2 Trust test= 7.28D-01 RLast= 5.18D-01 DXMaxT set to 3.00D-01 RFO step: Lambda= 1.56539425D-03. Quartic linear search produced a step of -0.18521. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.998 Iteration 1 RMS(Cart)= 0.08112541 RMS(Int)= 0.02448737 Iteration 2 RMS(Cart)= 0.01833966 RMS(Int)= 0.00522451 Iteration 3 RMS(Cart)= 0.00065042 RMS(Int)= 0.00520110 Iteration 4 RMS(Cart)= 0.00000517 RMS(Int)= 0.00520110 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00520110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07174 0.00632 -0.00921 0.02367 0.01446 2.08620 R2 2.69364 0.03301 0.04011 -0.01174 0.02836 2.72200 R3 2.52507 0.00776 0.00665 -0.00391 0.00274 2.52781 R4 2.07171 0.00621 -0.00921 0.02341 0.01420 2.08592 R5 2.52233 0.00878 0.00715 -0.00362 0.00353 2.52587 R6 2.07116 0.00042 -0.00910 0.01615 0.00705 2.07820 R7 2.07287 0.00077 -0.00942 0.01665 0.00723 2.08010 R8 2.07249 0.00114 -0.00935 0.01698 0.00763 2.08012 R9 2.07216 0.00030 -0.00929 0.01628 0.00699 2.07915 A1 2.01058 -0.00360 0.01516 -0.02537 -0.01897 1.99161 A2 2.10158 -0.00629 -0.00170 0.00448 -0.00604 2.09554 A3 2.15515 0.01246 -0.01052 0.05841 0.03912 2.19426 A4 2.01249 -0.00413 0.01480 -0.03126 -0.02235 1.99013 A5 2.15667 0.01201 -0.01080 0.05514 0.03844 2.19511 A6 2.10562 -0.00656 -0.00245 -0.00134 -0.00970 2.09591 A7 2.14079 0.00200 -0.00786 0.02280 0.01371 2.15451 A8 2.10518 0.00208 -0.00236 0.00888 0.00529 2.11046 A9 2.03707 -0.00401 0.01025 -0.03026 -0.02124 2.01583 A10 2.09846 0.00382 -0.00002 0.02536 0.01290 2.11135 A11 2.13452 0.00355 -0.00780 0.03959 0.01936 2.15388 A12 2.03165 -0.00356 0.01125 -0.01632 -0.01756 2.01409 D1 -0.06122 0.00871 0.01134 0.29096 0.30075 0.23953 D2 -3.06422 -0.00142 -0.01433 0.10717 0.09329 -2.97093 D3 -3.01245 -0.00568 -0.02392 0.06879 0.04597 -2.96648 D4 0.23631 -0.01272 0.00891 -0.30000 -0.29069 -0.05438 D5 -3.11855 0.00847 0.04841 -0.02603 0.02141 -3.09714 D6 -3.10514 0.00281 0.04593 -0.06941 -0.02290 -3.12804 D7 -0.08228 0.00572 0.01524 0.10175 0.11702 0.03474 D8 3.07804 0.00073 0.01177 0.00894 0.02078 3.09882 D9 -3.07820 -0.00522 -0.01174 -0.08951 -0.10136 3.10363 Item Value Threshold Converged? Maximum Force 0.033015 0.000450 NO RMS Force 0.008556 0.000300 NO Maximum Displacement 0.198240 0.001800 NO RMS Displacement 0.088309 0.001200 NO Predicted change in Energy=-5.398832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011017 0.042558 -0.083796 2 1 0 0.121555 0.197109 1.003697 3 6 0 1.259513 -0.014616 -0.799899 4 1 0 2.144405 -0.136421 -0.151405 5 6 0 1.398750 -0.008225 -2.129242 6 1 0 0.552654 0.074523 -2.826878 7 1 0 2.396799 -0.014603 -2.593453 8 6 0 -1.207531 -0.004210 -0.633597 9 1 0 -2.112853 0.058605 -0.010622 10 1 0 -1.382774 -0.195615 -1.702793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103968 0.000000 3 C 1.440422 2.143067 0.000000 4 H 2.141951 2.353174 1.103819 0.000000 5 C 2.472293 3.389498 1.336630 2.117611 0.000000 6 H 2.796228 3.856706 2.148543 3.120309 1.099737 7 H 3.463178 4.261577 2.123736 2.458076 1.100742 8 C 1.337657 2.118427 2.472664 3.389021 3.004941 9 H 2.125190 2.457764 3.464271 4.264048 4.101753 10 H 2.149541 3.121270 2.798152 3.853739 2.820258 6 7 8 9 10 6 H 0.000000 7 H 1.860994 0.000000 8 C 2.813349 4.102723 0.000000 9 H 3.877690 5.197435 1.100751 0.000000 10 H 2.254424 3.887314 1.100238 1.860399 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -0.719401 0.573791 -0.018929 2 1 0 -1.166053 1.575412 -0.145433 3 6 0 0.720418 0.572574 0.022733 4 1 0 1.166816 1.572307 0.163017 5 6 0 1.502299 -0.510773 -0.017268 6 1 0 1.114418 -1.534728 -0.119675 7 1 0 2.599032 -0.416967 -0.020516 8 6 0 -1.502508 -0.510261 0.011080 9 1 0 -2.598374 -0.418951 -0.037833 10 1 0 -1.120690 -1.529060 0.174748 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7842753 5.9043456 4.6073964 Standard basis: VSTO-3G (5D, 7F) There are 22 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. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8903903198 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 61.699315 Diff= 0.574D+02 RMSDP= 0.302D+00. It= 2 PL= 0.318D+00 DiagD=T ESCF= 7.946476 Diff=-0.538D+02 RMSDP= 0.426D-01. It= 3 PL= 0.148D+00 DiagD=T ESCF= 2.375047 Diff=-0.557D+01 RMSDP= 0.309D-01. It= 4 PL= 0.159D-01 DiagD=T ESCF= 0.328895 Diff=-0.205D+01 RMSDP= 0.397D-02. It= 5 PL= 0.505D-02 DiagD=F ESCF= 1.353967 Diff= 0.103D+01 RMSDP= 0.963D-03. It= 6 PL= 0.171D-02 DiagD=F ESCF= 1.351106 Diff=-0.286D-02 RMSDP= 0.537D-03. It= 7 PL= 0.140D-03 DiagD=F ESCF= 1.350451 Diff=-0.655D-03 RMSDP= 0.513D-04. It= 8 PL= 0.701D-04 DiagD=F ESCF= 1.350672 Diff= 0.221D-03 RMSDP= 0.260D-04. It= 9 PL= 0.333D-04 DiagD=F ESCF= 1.350670 Diff=-0.183D-05 RMSDP= 0.264D-04. It= 10 PL= 0.232D-05 DiagD=F ESCF= 1.350668 Diff=-0.129D-05 RMSDP= 0.272D-05. It= 11 PL= 0.106D-05 DiagD=F ESCF= 1.350669 Diff= 0.525D-06 RMSDP= 0.155D-05. 3-point extrapolation. It= 12 PL= 0.552D-06 DiagD=F ESCF= 1.350669 Diff=-0.623D-08 RMSDP= 0.171D-05. It= 13 PL= 0.648D-05 DiagD=F ESCF= 1.350669 Diff=-0.216D-06 RMSDP= 0.782D-05. It= 14 PL= 0.286D-05 DiagD=F ESCF= 1.350669 Diff= 0.287D-06 RMSDP= 0.440D-05. It= 15 PL= 0.166D-05 DiagD=F ESCF= 1.350669 Diff=-0.503D-07 RMSDP= 0.518D-05. It= 16 PL= 0.194D-06 DiagD=F ESCF= 1.350669 Diff=-0.466D-07 RMSDP= 0.271D-06. It= 17 PL= 0.973D-07 DiagD=F ESCF= 1.350669 Diff= 0.227D-07 RMSDP= 0.160D-06. 3-point extrapolation. It= 18 PL= 0.577D-07 DiagD=F ESCF= 1.350669 Diff=-0.651D-10 RMSDP= 0.189D-06. It= 19 PL= 0.390D-06 DiagD=F ESCF= 1.350669 Diff=-0.849D-09 RMSDP= 0.535D-06. It= 20 PL= 0.174D-06 DiagD=F ESCF= 1.350669 Diff= 0.118D-08 RMSDP= 0.304D-06. It= 21 PL= 0.106D-06 DiagD=F ESCF= 1.350669 Diff=-0.239D-09 RMSDP= 0.403D-06. It= 22 PL= 0.145D-07 DiagD=F ESCF= 1.350669 Diff=-0.271D-09 RMSDP= 0.717D-08. Energy= 0.049637141568 NIter= 23. Dipole moment= -0.000572 -0.016277 0.007690 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009022649 0.007743445 -0.000161540 2 1 -0.001048499 -0.000951937 0.001492367 3 6 0.004387762 -0.009430083 -0.005812611 4 1 0.002216738 0.002835275 -0.000082477 5 6 0.002391957 0.006504258 0.000824873 6 1 0.001496604 -0.000864128 0.001323472 7 1 -0.002310463 -0.002485537 -0.000603432 8 6 0.000570124 -0.007964911 0.003513416 9 1 0.000779999 0.001324656 -0.002299775 10 1 0.000538427 0.003288961 0.001805708 ------------------------------------------------------------------- Cartesian Forces: Max 0.009430083 RMS 0.003932799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009391559 RMS 0.003034478 Search for a local minimum. Step number 3 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.3964429E-02 0.8729257E-02 0.4541543 Update second derivatives using D2CorL and points 2 3 Trust test= 5.91D-01 RLast= 4.67D-01 DXMaxT set to 3.00D-01 RFO step: Lambda= 3.10937273D-04. Quartic linear search produced a step of -0.25854. Iteration 1 RMS(Cart)= 0.04477527 RMS(Int)= 0.00303928 Iteration 2 RMS(Cart)= 0.00337385 RMS(Int)= 0.00162268 Iteration 3 RMS(Cart)= 0.00001011 RMS(Int)= 0.00162265 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00162265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08620 0.00123 -0.00374 0.00646 0.00272 2.08892 R2 2.72200 0.00939 -0.00733 0.04757 0.04023 2.76224 R3 2.52781 -0.00284 -0.00071 0.00078 0.00007 2.52788 R4 2.08592 0.00142 -0.00367 0.00664 0.00296 2.08888 R5 2.52587 -0.00136 -0.00091 0.00280 0.00189 2.52775 R6 2.07820 -0.00206 -0.00182 -0.00247 -0.00429 2.07391 R7 2.08010 -0.00183 -0.00187 -0.00185 -0.00372 2.07638 R8 2.08012 -0.00187 -0.00197 -0.00167 -0.00364 2.07648 R9 2.07915 -0.00241 -0.00181 -0.00307 -0.00488 2.07427 A1 1.99161 0.00145 0.00491 -0.00237 0.00431 1.99592 A2 2.09554 -0.00109 0.00156 -0.01384 -0.01051 2.08503 A3 2.19426 0.00002 -0.01011 0.01631 0.00797 2.20223 A4 1.99013 0.00169 0.00578 -0.00007 0.00434 1.99447 A5 2.19511 -0.00028 -0.00994 0.01676 0.00546 2.20057 A6 2.09591 -0.00099 0.00251 -0.01133 -0.01017 2.08574 A7 2.15451 -0.00091 -0.00355 0.00401 -0.00355 2.15096 A8 2.11046 0.00229 -0.00137 0.01287 0.00749 2.11795 A9 2.01583 -0.00083 0.00549 -0.00721 -0.00576 2.01008 A10 2.11135 0.00214 -0.00333 0.01023 0.00914 2.12049 A11 2.15388 -0.00069 -0.00500 0.00180 -0.00096 2.15292 A12 2.01409 -0.00065 0.00454 -0.01112 -0.00434 2.00975 D1 0.23953 -0.00465 -0.07776 -0.02500 -0.10289 0.13663 D2 -2.97093 0.00238 -0.02412 0.06525 0.04123 -2.92970 D3 -2.96648 0.00216 -0.01189 -0.02368 -0.03553 -3.00201 D4 -0.05438 0.00503 0.07516 -0.01821 0.05690 0.00252 D5 -3.09714 -0.00512 -0.00554 -0.02932 -0.03485 -3.13199 D6 -3.12804 -0.00224 0.00592 -0.02007 -0.01412 3.14102 D7 0.03474 -0.00441 -0.03025 -0.05723 -0.08698 -0.05224 D8 3.09882 0.00453 -0.00537 0.09943 0.09372 -3.09064 D9 3.10363 0.00312 0.02621 0.03853 0.06455 -3.11500 Item Value Threshold Converged? Maximum Force 0.009392 0.000450 NO RMS Force 0.003034 0.000300 NO Maximum Displacement 0.142567 0.001800 NO RMS Displacement 0.043683 0.001200 NO Predicted change in Energy=-1.233270D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000429 0.048494 -0.083476 2 1 0 0.107213 0.185775 1.008082 3 6 0 1.266121 -0.034931 -0.808386 4 1 0 2.158981 -0.086761 -0.158773 5 6 0 1.419899 0.028922 -2.135612 6 1 0 0.578300 0.106656 -2.835683 7 1 0 2.407129 -0.090046 -2.603076 8 6 0 -1.223614 -0.028899 -0.619442 9 1 0 -2.127763 0.043254 0.000821 10 1 0 -1.404302 -0.173357 -1.692444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105410 0.000000 3 C 1.461712 2.165948 0.000000 4 H 2.164952 2.376043 1.105388 0.000000 5 C 2.495792 3.410360 1.337630 2.113650 0.000000 6 H 2.812998 3.873333 2.145479 3.114772 1.097465 7 H 3.487681 4.290239 2.127405 2.456869 1.098772 8 C 1.337696 2.113296 2.496901 3.414310 3.047995 9 H 2.129010 2.455607 3.489896 4.291684 4.141311 10 H 2.146825 3.115525 2.816359 3.880287 2.865907 6 7 8 9 10 6 H 0.000000 7 H 1.854026 0.000000 8 C 2.859545 4.137733 0.000000 9 H 3.920785 5.230994 1.098826 0.000000 10 H 2.305670 3.919591 1.097657 1.854040 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 0.729147 0.568775 0.032838 2 1 0 1.178863 1.571822 0.149380 3 6 0 -0.730465 0.567917 -0.045488 4 1 0 -1.182423 1.574288 -0.115006 5 6 0 -1.523462 -0.505773 0.041692 6 1 0 -1.140976 -1.529939 0.137703 7 1 0 -2.612858 -0.422826 -0.075079 8 6 0 1.523764 -0.505684 -0.026786 9 1 0 2.616868 -0.415676 0.039839 10 1 0 1.146626 -1.529082 -0.150372 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9794909 5.7509825 4.5258838 Standard basis: VSTO-3G (5D, 7F) There are 22 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. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.6162951690 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.943D+00 DiagD=T ESCF= 62.269572 Diff= 0.579D+02 RMSDP= 0.302D+00. It= 2 PL= 0.277D+00 DiagD=T ESCF= 6.856980 Diff=-0.554D+02 RMSDP= 0.391D-01. It= 3 PL= 0.125D+00 DiagD=T ESCF= 2.144552 Diff=-0.471D+01 RMSDP= 0.268D-01. It= 4 PL= 0.106D-01 DiagD=T ESCF= 0.595690 Diff=-0.155D+01 RMSDP= 0.331D-02. It= 5 PL= 0.329D-02 DiagD=F ESCF= 1.348642 Diff= 0.753D+00 RMSDP= 0.851D-03. It= 6 PL= 0.104D-02 DiagD=F ESCF= 1.346449 Diff=-0.219D-02 RMSDP= 0.502D-03. It= 7 PL= 0.133D-03 DiagD=F ESCF= 1.345900 Diff=-0.549D-03 RMSDP= 0.632D-04. It= 8 PL= 0.662D-04 DiagD=F ESCF= 1.346078 Diff= 0.178D-03 RMSDP= 0.335D-04. 3-point extrapolation. It= 9 PL= 0.320D-04 DiagD=F ESCF= 1.346075 Diff=-0.298D-05 RMSDP= 0.358D-04. It= 10 PL= 0.429D-03 DiagD=F ESCF= 1.345874 Diff=-0.201D-03 RMSDP= 0.232D-03. It= 11 PL= 0.222D-03 DiagD=F ESCF= 1.346137 Diff= 0.263D-03 RMSDP= 0.128D-03. It= 12 PL= 0.107D-03 DiagD=F ESCF= 1.346094 Diff=-0.431D-04 RMSDP= 0.141D-03. It= 13 PL= 0.631D-05 DiagD=F ESCF= 1.346058 Diff=-0.357D-04 RMSDP= 0.996D-05. It= 14 PL= 0.333D-05 DiagD=F ESCF= 1.346074 Diff= 0.162D-04 RMSDP= 0.573D-05. 3-point extrapolation. It= 15 PL= 0.190D-05 DiagD=F ESCF= 1.346074 Diff=-0.853D-07 RMSDP= 0.650D-05. It= 16 PL= 0.178D-04 DiagD=F ESCF= 1.346072 Diff=-0.190D-05 RMSDP= 0.241D-04. It= 17 PL= 0.791D-05 DiagD=F ESCF= 1.346075 Diff= 0.257D-05 RMSDP= 0.136D-04. It= 18 PL= 0.451D-05 DiagD=F ESCF= 1.346074 Diff=-0.479D-06 RMSDP= 0.166D-04. It= 19 PL= 0.336D-06 DiagD=F ESCF= 1.346074 Diff=-0.469D-06 RMSDP= 0.547D-06. It= 20 PL= 0.202D-06 DiagD=F ESCF= 1.346074 Diff= 0.242D-06 RMSDP= 0.323D-06. 3-point extrapolation. It= 21 PL= 0.118D-06 DiagD=F ESCF= 1.346074 Diff=-0.276D-09 RMSDP= 0.394D-06. It= 22 PL= 0.805D-06 DiagD=F ESCF= 1.346074 Diff=-0.251D-08 RMSDP= 0.959D-06. It= 23 PL= 0.350D-06 DiagD=F ESCF= 1.346074 Diff= 0.353D-08 RMSDP= 0.544D-06. It= 24 PL= 0.198D-06 DiagD=F ESCF= 1.346074 Diff=-0.776D-09 RMSDP= 0.698D-06. It= 25 PL= 0.259D-07 DiagD=F ESCF= 1.346074 Diff=-0.827D-09 RMSDP= 0.135D-07. Energy= 0.049468283791 NIter= 26. Dipole moment= 0.002314 -0.012803 -0.008909 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005026115 -0.000746202 -0.007085377 2 1 0.000665732 -0.000144113 -0.000466187 3 6 -0.008537670 0.007390729 0.001559201 4 1 -0.000779467 -0.002565029 0.000197519 5 6 -0.002225729 -0.009107979 0.004740634 6 1 0.000064013 0.001649861 0.000387979 7 1 -0.000343523 0.003567976 -0.000118862 8 6 0.005244777 -0.000209817 0.001249800 9 1 0.000403274 -0.000066973 -0.000734703 10 1 0.000482476 0.000231547 0.000269995 ------------------------------------------------------------------- Cartesian Forces: Max 0.009107979 RMS 0.003512721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013653001 RMS 0.003525669 Search for a local minimum. Step number 4 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2077232E-02 0.3976436E-02 0.5223854 Update second derivatives using D2CorL and points 3 4 Trust test= 1.37D-01 RLast= 2.02D-01 DXMaxT set to 1.50D-01 RFO step: Lambda= 9.12721709D-05. Quartic linear search produced a step of -0.46620. Iteration 1 RMS(Cart)= 0.02991809 RMS(Int)= 0.00123343 Iteration 2 RMS(Cart)= 0.00188051 RMS(Int)= 0.00022576 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00022575 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08892 -0.00041 -0.00127 0.00134 0.00008 2.08900 R2 2.76224 -0.01365 -0.01876 0.00736 -0.01139 2.75084 R3 2.52788 -0.00592 -0.00003 -0.00493 -0.00496 2.52292 R4 2.08888 -0.00039 -0.00138 0.00157 0.00018 2.08906 R5 2.52775 -0.00544 -0.00088 -0.00325 -0.00413 2.52362 R6 2.07391 -0.00018 0.00200 -0.00336 -0.00136 2.07255 R7 2.07638 -0.00064 0.00174 -0.00350 -0.00176 2.07461 R8 2.07648 -0.00075 0.00170 -0.00358 -0.00188 2.07460 R9 2.07427 -0.00037 0.00227 -0.00402 -0.00174 2.07253 A1 1.99592 0.00106 -0.00201 0.00555 0.00365 1.99956 A2 2.08503 0.00255 0.00490 -0.00151 0.00348 2.08852 A3 2.20223 -0.00361 -0.00372 -0.00421 -0.00783 2.19441 A4 1.99447 0.00123 -0.00202 0.00709 0.00480 1.99927 A5 2.20057 -0.00331 -0.00255 -0.00395 -0.00676 2.19381 A6 2.08574 0.00243 0.00474 -0.00057 0.00391 2.08965 A7 2.15096 -0.00052 0.00165 -0.00354 -0.00249 2.14846 A8 2.11795 0.00140 -0.00349 0.01082 0.00672 2.12467 A9 2.01008 -0.00002 0.00268 -0.00265 -0.00058 2.00950 A10 2.12049 0.00082 -0.00426 0.00829 0.00419 2.12469 A11 2.15292 -0.00085 0.00045 -0.00442 -0.00381 2.14911 A12 2.00975 0.00003 0.00202 -0.00334 -0.00115 2.00860 D1 0.13663 0.00224 0.04797 0.00343 0.05156 0.18819 D2 -2.92970 -0.00341 -0.01922 -0.03690 -0.05624 -2.98594 D3 -3.00201 0.00102 0.01656 0.07263 0.08915 -2.91285 D4 0.00252 -0.00062 -0.02653 0.05242 0.02593 0.02845 D5 -3.13199 -0.00033 0.01625 -0.04222 -0.02598 3.12522 D6 3.14102 0.00066 0.00659 -0.01997 -0.01342 3.12760 D7 -0.05224 0.00438 0.04055 0.03365 0.07406 0.02182 D8 -3.09064 -0.00614 -0.04369 -0.02300 -0.06668 3.12587 D9 -3.11500 -0.00148 -0.03010 -0.00888 -0.03886 3.12933 Item Value Threshold Converged? Maximum Force 0.013653 0.000450 NO RMS Force 0.003526 0.000300 NO Maximum Displacement 0.072790 0.001800 NO RMS Displacement 0.030481 0.001200 NO Predicted change in Energy=-7.304863D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003993 0.071861 -0.082094 2 1 0 0.106869 0.202992 1.010719 3 6 0 1.265841 -0.013760 -0.802803 4 1 0 2.156611 -0.125280 -0.157675 5 6 0 1.406991 -0.003599 -2.130729 6 1 0 0.561124 0.092494 -2.822194 7 1 0 2.394747 -0.057289 -2.606862 8 6 0 -1.211712 -0.038026 -0.622831 9 1 0 -2.122638 0.024467 -0.013290 10 1 0 -1.380291 -0.154751 -1.700228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105450 0.000000 3 C 1.455683 2.163114 0.000000 4 H 2.162947 2.382089 1.105485 0.000000 5 C 2.484150 3.406126 1.335445 2.114161 0.000000 6 H 2.796242 3.861319 2.141461 3.113305 1.096744 7 H 3.479488 4.288242 2.128603 2.461676 1.097838 8 C 1.335070 2.113109 2.484200 3.401409 3.022010 9 H 2.128272 2.459912 3.479452 4.284302 4.116141 10 H 2.141484 3.112693 2.797725 3.858758 2.824379 6 7 8 9 10 6 H 0.000000 7 H 1.852289 0.000000 8 C 2.827929 4.116224 0.000000 9 H 3.885505 5.209613 1.097830 0.000000 10 H 2.255888 3.883606 1.096735 1.851745 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -0.726960 0.570622 -0.045115 2 1 0 -1.183452 1.572929 -0.140057 3 6 0 0.726785 0.572355 0.029954 4 1 0 1.178235 1.571547 0.171042 5 6 0 1.510977 -0.507375 -0.021421 6 1 0 1.121664 -1.524837 -0.148129 7 1 0 2.604972 -0.429321 0.026843 8 6 0 -1.510503 -0.507350 0.035177 9 1 0 -2.604457 -0.431248 -0.016832 10 1 0 -1.118757 -1.528576 0.115558 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8829991 5.8349363 4.5722483 Standard basis: VSTO-3G (5D, 7F) There are 22 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. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.7821045078 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.936D+00 DiagD=T ESCF= 62.369285 Diff= 0.580D+02 RMSDP= 0.302D+00. It= 2 PL= 0.273D+00 DiagD=T ESCF= 6.834210 Diff=-0.555D+02 RMSDP= 0.391D-01. It= 3 PL= 0.123D+00 DiagD=T ESCF= 2.128030 Diff=-0.471D+01 RMSDP= 0.266D-01. It= 4 PL= 0.101D-01 DiagD=T ESCF= 0.596162 Diff=-0.153D+01 RMSDP= 0.326D-02. It= 5 PL= 0.308D-02 DiagD=F ESCF= 1.336009 Diff= 0.740D+00 RMSDP= 0.845D-03. It= 6 PL= 0.940D-03 DiagD=F ESCF= 1.333857 Diff=-0.215D-02 RMSDP= 0.503D-03. It= 7 PL= 0.130D-03 DiagD=F ESCF= 1.333306 Diff=-0.551D-03 RMSDP= 0.654D-04. It= 8 PL= 0.650D-04 DiagD=F ESCF= 1.333484 Diff= 0.177D-03 RMSDP= 0.348D-04. 3-point extrapolation. It= 9 PL= 0.313D-04 DiagD=F ESCF= 1.333480 Diff=-0.322D-05 RMSDP= 0.375D-04. It= 10 PL= 0.395D-03 DiagD=F ESCF= 1.333288 Diff=-0.192D-03 RMSDP= 0.228D-03. It= 11 PL= 0.205D-03 DiagD=F ESCF= 1.333540 Diff= 0.252D-03 RMSDP= 0.126D-03. It= 12 PL= 0.983D-04 DiagD=F ESCF= 1.333498 Diff=-0.418D-04 RMSDP= 0.139D-03. It= 13 PL= 0.614D-05 DiagD=F ESCF= 1.333463 Diff=-0.346D-04 RMSDP= 0.100D-04. It= 14 PL= 0.317D-05 DiagD=F ESCF= 1.333479 Diff= 0.157D-04 RMSDP= 0.577D-05. 3-point extrapolation. It= 15 PL= 0.173D-05 DiagD=F ESCF= 1.333479 Diff=-0.863D-07 RMSDP= 0.665D-05. It= 16 PL= 0.148D-04 DiagD=F ESCF= 1.333478 Diff=-0.153D-05 RMSDP= 0.221D-04. It= 17 PL= 0.655D-05 DiagD=F ESCF= 1.333480 Diff= 0.209D-05 RMSDP= 0.125D-04. It= 18 PL= 0.375D-05 DiagD=F ESCF= 1.333479 Diff=-0.404D-06 RMSDP= 0.155D-04. It= 19 PL= 0.281D-06 DiagD=F ESCF= 1.333479 Diff=-0.409D-06 RMSDP= 0.405D-06. It= 20 PL= 0.151D-06 DiagD=F ESCF= 1.333479 Diff= 0.216D-06 RMSDP= 0.242D-06. 3-point extrapolation. It= 21 PL= 0.937D-07 DiagD=F ESCF= 1.333479 Diff=-0.156D-09 RMSDP= 0.279D-06. It= 22 PL= 0.796D-06 DiagD=F ESCF= 1.333479 Diff=-0.262D-08 RMSDP= 0.902D-06. It= 23 PL= 0.346D-06 DiagD=F ESCF= 1.333479 Diff= 0.358D-08 RMSDP= 0.514D-06. It= 24 PL= 0.205D-06 DiagD=F ESCF= 1.333479 Diff=-0.696D-09 RMSDP= 0.651D-06. It= 25 PL= 0.197D-07 DiagD=F ESCF= 1.333479 Diff=-0.728D-09 RMSDP= 0.183D-07. Energy= 0.049005410660 NIter= 26. Dipole moment= 0.000352 -0.012890 -0.002026 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004218972 -0.003229366 -0.001973113 2 1 0.000543143 0.000489489 -0.000416713 3 6 -0.004579990 -0.002273636 0.001543538 4 1 -0.000467265 0.001504880 0.000238696 5 6 -0.000022121 0.003106025 0.001869110 6 1 -0.000427299 -0.000307233 -0.000373112 7 1 -0.000255527 -0.001179053 -0.000240573 8 6 0.001101806 0.004273678 -0.000142594 9 1 -0.000099284 -0.000772701 -0.000104773 10 1 -0.000012435 -0.001612082 -0.000400466 ------------------------------------------------------------------- Cartesian Forces: Max 0.004579990 RMS 0.001842508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006540252 RMS 0.001605691 Search for a local minimum. Step number 5 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.5445178E-03 0.1462206E-02 0.3723946 Update second derivatives using D2CorL and points 4 5 Trust test= 6.34D-01 RLast= 1.65D-01 DXMaxT set to 1.50D-01 RFO step: Lambda= 7.56285953D-05. Quartic linear search produced a step of -0.27322. Iteration 1 RMS(Cart)= 0.02199737 RMS(Int)= 0.00055231 Iteration 2 RMS(Cart)= 0.00054893 RMS(Int)= 0.00026875 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00026875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08900 -0.00030 -0.00002 -0.00035 -0.00037 2.08863 R2 2.75084 -0.00654 0.00311 -0.02249 -0.01938 2.73147 R3 2.52292 -0.00079 0.00136 -0.00411 -0.00275 2.52016 R4 2.08906 -0.00039 -0.00005 -0.00040 -0.00045 2.08862 R5 2.52362 -0.00131 0.00113 -0.00417 -0.00304 2.52058 R6 2.07255 0.00054 0.00037 0.00041 0.00078 2.07333 R7 2.07461 -0.00007 0.00048 -0.00059 -0.00011 2.07451 R8 2.07460 -0.00002 0.00051 -0.00062 -0.00011 2.07449 R9 2.07253 0.00057 0.00048 0.00026 0.00073 2.07326 A1 1.99956 0.00008 -0.00100 0.00182 0.00048 2.00004 A2 2.08852 0.00124 -0.00095 0.00689 0.00560 2.09411 A3 2.19441 -0.00125 0.00214 -0.00724 -0.00545 2.18896 A4 1.99927 0.00007 -0.00131 0.00159 0.00045 1.99972 A5 2.19381 -0.00114 0.00185 -0.00693 -0.00492 2.18889 A6 2.08965 0.00112 -0.00107 0.00576 0.00486 2.09451 A7 2.14846 -0.00011 0.00068 -0.00230 -0.00102 2.14744 A8 2.12467 0.00040 -0.00184 0.00361 0.00237 2.12704 A9 2.00950 -0.00019 0.00016 -0.00157 -0.00082 2.00868 A10 2.12469 0.00039 -0.00115 0.00356 0.00195 2.12664 A11 2.14911 -0.00012 0.00104 -0.00167 -0.00109 2.14802 A12 2.00860 -0.00011 0.00031 -0.00009 -0.00023 2.00837 D1 0.18819 0.00003 -0.01409 0.00519 -0.00891 0.17928 D2 -2.98594 0.00196 0.01537 0.02043 0.03576 -2.95019 D3 -2.91285 -0.00206 -0.02436 -0.03775 -0.06205 -2.97491 D4 0.02845 -0.00174 -0.00709 -0.02885 -0.03598 -0.00753 D5 3.12522 0.00271 0.00710 0.02217 0.02926 -3.12870 D6 3.12760 0.00042 0.00367 0.01596 0.01968 -3.13590 D7 0.02182 -0.00131 -0.02024 -0.00179 -0.02207 -0.00024 D8 3.12587 0.00212 0.01822 -0.01102 0.00720 3.13307 D9 3.12933 0.00069 0.01062 0.01409 0.02475 -3.12910 Item Value Threshold Converged? Maximum Force 0.006540 0.000450 NO RMS Force 0.001606 0.000300 NO Maximum Displacement 0.049524 0.001800 NO RMS Displacement 0.022111 0.001200 NO Predicted change in Energy=-2.867218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010047 0.050835 -0.080235 2 1 0 0.113129 0.197772 1.010349 3 6 0 1.262411 -0.029064 -0.797499 4 1 0 2.156590 -0.112538 -0.153255 5 6 0 1.396827 0.004140 -2.124128 6 1 0 0.545188 0.097470 -2.809514 7 1 0 2.380199 -0.053247 -2.608701 8 6 0 -1.202207 -0.024272 -0.630982 9 1 0 -2.117393 0.048970 -0.029173 10 1 0 -1.363256 -0.180958 -1.704850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105255 0.000000 3 C 1.445429 2.154209 0.000000 4 H 2.153989 2.371919 1.105249 0.000000 5 C 2.470392 3.392686 1.333835 2.115465 0.000000 6 H 2.781638 3.845528 2.139772 3.113909 1.097157 7 H 3.467217 4.277866 2.128494 2.466319 1.097782 8 C 1.333613 2.115037 2.470241 3.393749 2.997544 9 H 2.128054 2.465356 3.466913 4.278833 4.091526 10 H 2.139875 3.113752 2.782172 3.847265 2.797876 6 7 8 9 10 6 H 0.000000 7 H 1.852109 0.000000 8 C 2.795391 4.092169 0.000000 9 H 3.849933 5.185821 1.097772 0.000000 10 H 2.222603 3.853143 1.097123 1.851886 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -0.721849 0.574013 -0.031388 2 1 0 -1.176391 1.574314 -0.151294 3 6 0 0.721962 0.573604 0.036992 4 1 0 1.177532 1.575279 0.140328 5 6 0 1.498529 -0.508921 -0.027797 6 1 0 1.100251 -1.524862 -0.141785 7 1 0 2.593051 -0.440942 0.022456 8 6 0 -1.498558 -0.508631 0.024575 9 1 0 -2.592414 -0.440655 -0.038357 10 1 0 -1.102533 -1.523520 0.154360 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7887542 5.9230856 4.6209581 Standard basis: VSTO-3G (5D, 7F) There are 22 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. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.9529409194 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.688D+00 DiagD=T ESCF= 5.017975 Diff= 0.682D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.586405 Diff=-0.343D+01 RMSDP= 0.727D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 1.350598 Diff=-0.236D+00 RMSDP= 0.301D-02. It= 4 PL= 0.109D-02 DiagD=F ESCF= 1.321092 Diff=-0.295D-01 RMSDP= 0.242D-03. It= 5 PL= 0.466D-03 DiagD=F ESCF= 1.329030 Diff= 0.794D-02 RMSDP= 0.112D-03. It= 6 PL= 0.201D-03 DiagD=F ESCF= 1.328994 Diff=-0.360D-04 RMSDP= 0.999D-04. It= 7 PL= 0.177D-04 DiagD=F ESCF= 1.328974 Diff=-0.199D-04 RMSDP= 0.128D-04. It= 8 PL= 0.781D-05 DiagD=F ESCF= 1.328981 Diff= 0.742D-05 RMSDP= 0.742D-05. 3-point extrapolation. It= 9 PL= 0.355D-05 DiagD=F ESCF= 1.328981 Diff=-0.143D-06 RMSDP= 0.820D-05. It= 10 PL= 0.344D-04 DiagD=F ESCF= 1.328976 Diff=-0.508D-05 RMSDP= 0.363D-04. It= 11 PL= 0.171D-04 DiagD=F ESCF= 1.328983 Diff= 0.676D-05 RMSDP= 0.212D-04. It= 12 PL= 0.864D-05 DiagD=F ESCF= 1.328982 Diff=-0.115D-05 RMSDP= 0.242D-04. It= 13 PL= 0.957D-06 DiagD=F ESCF= 1.328981 Diff=-0.104D-05 RMSDP= 0.242D-05. It= 14 PL= 0.438D-06 DiagD=F ESCF= 1.328981 Diff= 0.447D-06 RMSDP= 0.142D-05. 3-point extrapolation. It= 15 PL= 0.234D-06 DiagD=F ESCF= 1.328981 Diff=-0.520D-08 RMSDP= 0.178D-05. It= 16 PL= 0.129D-05 DiagD=F ESCF= 1.328981 Diff=-0.380D-07 RMSDP= 0.375D-05. It= 17 PL= 0.598D-06 DiagD=F ESCF= 1.328981 Diff= 0.544D-07 RMSDP= 0.221D-05. It= 18 PL= 0.330D-06 DiagD=F ESCF= 1.328981 Diff=-0.125D-07 RMSDP= 0.291D-05. It= 19 PL= 0.309D-07 DiagD=F ESCF= 1.328981 Diff=-0.141D-07 RMSDP= 0.109D-06. It= 20 PL= 0.103D-07 DiagD=F ESCF= 1.328981 Diff= 0.749D-08 RMSDP= 0.639D-07. Energy= 0.048840113012 NIter= 21. Dipole moment= 0.000090 -0.015121 -0.003233 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001348560 0.001902404 0.002619995 2 1 -0.000141751 -0.000332107 0.000182713 3 6 0.003277542 -0.000380565 0.000171077 4 1 0.000210119 -0.000239144 -0.000120962 5 6 0.001100287 0.000250350 -0.001759803 6 1 -0.000166151 -0.000127043 -0.000418984 7 1 -0.000105914 -0.000122186 -0.000198063 8 6 -0.002406024 -0.001605670 0.000166559 9 1 -0.000169730 0.000185795 -0.000204340 10 1 -0.000249819 0.000468167 -0.000438192 ------------------------------------------------------------------- Cartesian Forces: Max 0.003277542 RMS 0.001112455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004928198 RMS 0.001214350 Search for a local minimum. Step number 6 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2488887E-03 0.6513169E-03 0.3821314 Update second derivatives using D2CorL and points 5 6 Trust test= 5.77D-01 RLast= 9.70D-02 DXMaxT set to 1.50D-01 RFO step: Lambda= 5.35357809D-06. Quartic linear search produced a step of -0.29641. Iteration 1 RMS(Cart)= 0.00878162 RMS(Int)= 0.00006858 Iteration 2 RMS(Cart)= 0.00005400 RMS(Int)= 0.00005502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08863 0.00012 0.00011 -0.00011 0.00000 2.08863 R2 2.73147 0.00493 0.00574 0.00222 0.00796 2.73943 R3 2.52016 0.00282 0.00082 0.00255 0.00336 2.52353 R4 2.08862 0.00012 0.00013 -0.00019 -0.00006 2.08856 R5 2.52058 0.00245 0.00090 0.00185 0.00275 2.52334 R6 2.07333 0.00038 -0.00023 0.00112 0.00089 2.07421 R7 2.07451 0.00000 0.00003 -0.00005 -0.00002 2.07449 R8 2.07449 0.00004 0.00003 0.00005 0.00008 2.07457 R9 2.07326 0.00040 -0.00022 0.00116 0.00094 2.07420 A1 2.00004 -0.00028 -0.00014 -0.00089 -0.00098 1.99906 A2 2.09411 -0.00061 -0.00166 0.00048 -0.00113 2.09299 A3 2.18896 0.00090 0.00161 0.00047 0.00214 2.19110 A4 1.99972 -0.00019 -0.00013 -0.00052 -0.00058 1.99914 A5 2.18889 0.00084 0.00146 0.00044 0.00198 2.19087 A6 2.09451 -0.00066 -0.00144 0.00000 -0.00136 2.09315 A7 2.14744 0.00016 0.00030 0.00037 0.00071 2.14814 A8 2.12704 0.00014 -0.00070 0.00130 0.00063 2.12766 A9 2.00868 -0.00031 0.00024 -0.00157 -0.00130 2.00738 A10 2.12664 0.00021 -0.00058 0.00137 0.00093 2.12757 A11 2.14802 0.00011 0.00032 -0.00003 0.00043 2.14845 A12 2.00837 -0.00029 0.00007 -0.00143 -0.00122 2.00715 D1 0.17928 -0.00045 0.00264 -0.00237 0.00027 0.17955 D2 -2.95019 -0.00027 -0.01060 0.00570 -0.00489 -2.95508 D3 -2.97491 0.00085 0.01839 0.00351 0.02189 -2.95301 D4 -0.00753 0.00087 0.01067 0.00049 0.01117 0.00364 D5 -3.12870 -0.00092 -0.00867 0.00634 -0.00233 -3.13104 D6 -3.13590 -0.00050 -0.00583 -0.00568 -0.01152 3.13576 D7 -0.00024 -0.00023 0.00654 -0.00660 -0.00005 -0.00029 D8 3.13307 0.00024 -0.00213 0.00854 0.00641 3.13948 D9 -3.12910 -0.00004 -0.00734 0.00187 -0.00548 -3.13458 Item Value Threshold Converged? Maximum Force 0.004928 0.000450 NO RMS Force 0.001214 0.000300 NO Maximum Displacement 0.017567 0.001800 NO RMS Displacement 0.008782 0.001200 NO Predicted change in Energy=-5.152080D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007948 0.059768 -0.080344 2 1 0 0.112198 0.201563 1.010807 3 6 0 1.263984 -0.025748 -0.799041 4 1 0 2.156653 -0.118023 -0.153953 5 6 0 1.401981 0.006481 -2.126793 6 1 0 0.552568 0.103187 -2.815217 7 1 0 2.385504 -0.061161 -2.609713 8 6 0 -1.207019 -0.028144 -0.627517 9 1 0 -2.121440 0.039674 -0.023837 10 1 0 -1.370842 -0.178492 -1.702380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105253 0.000000 3 C 1.449643 2.157275 0.000000 4 H 2.157304 2.374573 1.105220 0.000000 5 C 2.476715 3.397959 1.335292 2.115922 0.000000 6 H 2.788911 3.852540 2.141892 3.115180 1.097626 7 H 3.473485 4.283119 2.130162 2.467055 1.097773 8 C 1.335392 2.115940 2.476951 3.398034 3.009304 9 H 2.130233 2.466948 3.473661 4.282976 4.103416 10 H 2.142155 3.115322 2.789563 3.852856 2.811208 6 7 8 9 10 6 H 0.000000 7 H 1.851728 0.000000 8 C 2.810592 4.103220 0.000000 9 H 3.866026 5.197064 1.097813 0.000000 10 H 2.239923 3.866155 1.097622 1.851621 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -0.723755 0.573189 -0.037653 2 1 0 -1.177564 1.574659 -0.150347 3 6 0 0.723953 0.573218 0.037223 4 1 0 1.177684 1.574451 0.151989 5 6 0 1.504350 -0.508285 -0.028639 6 1 0 1.109673 -1.525439 -0.148683 7 1 0 2.598217 -0.439060 0.032748 8 6 0 -1.504418 -0.508248 0.028175 9 1 0 -2.598471 -0.438381 -0.029802 10 1 0 -1.110319 -1.525474 0.149459 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8012941 5.8816777 4.5973228 Standard basis: VSTO-3G (5D, 7F) There are 22 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. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8594303491 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.688D+00 DiagD=T ESCF= 5.028909 Diff= 0.693D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.585780 Diff=-0.344D+01 RMSDP= 0.728D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.349171 Diff=-0.237D+00 RMSDP= 0.300D-02. It= 4 PL= 0.110D-02 DiagD=F ESCF= 1.319729 Diff=-0.294D-01 RMSDP= 0.213D-03. It= 5 PL= 0.470D-03 DiagD=F ESCF= 1.327713 Diff= 0.798D-02 RMSDP= 0.879D-04. It= 6 PL= 0.203D-03 DiagD=F ESCF= 1.327689 Diff=-0.234D-04 RMSDP= 0.693D-04. It= 7 PL= 0.161D-04 DiagD=F ESCF= 1.327680 Diff=-0.994D-05 RMSDP= 0.610D-05. It= 8 PL= 0.702D-05 DiagD=F ESCF= 1.327684 Diff= 0.403D-05 RMSDP= 0.329D-05. It= 9 PL= 0.312D-05 DiagD=F ESCF= 1.327684 Diff=-0.282D-07 RMSDP= 0.349D-05. It= 10 PL= 0.358D-06 DiagD=F ESCF= 1.327684 Diff=-0.219D-07 RMSDP= 0.377D-06. It= 11 PL= 0.152D-06 DiagD=F ESCF= 1.327684 Diff= 0.908D-08 RMSDP= 0.220D-06. 3-point extrapolation. It= 12 PL= 0.629D-07 DiagD=F ESCF= 1.327684 Diff=-0.124D-09 RMSDP= 0.213D-06. It= 13 PL= 0.171D-05 DiagD=F ESCF= 1.327683 Diff=-0.566D-07 RMSDP= 0.302D-05. It= 14 PL= 0.868D-06 DiagD=F ESCF= 1.327684 Diff= 0.687D-07 RMSDP= 0.177D-05. It= 15 PL= 0.404D-06 DiagD=F ESCF= 1.327684 Diff=-0.800D-08 RMSDP= 0.201D-05. It= 16 PL= 0.475D-07 DiagD=F ESCF= 1.327684 Diff=-0.719D-08 RMSDP= 0.215D-06. 4-point extrapolation. It= 17 PL= 0.271D-07 DiagD=F ESCF= 1.327684 Diff= 0.302D-08 RMSDP= 0.126D-06. It= 18 PL= 0.187D-07 DiagD=F ESCF= 1.327684 Diff= 0.193D-09 RMSDP= 0.149D-06. It= 19 PL= 0.181D-07 DiagD=F ESCF= 1.327684 Diff=-0.274D-09 RMSDP= 0.146D-07. Energy= 0.048792427445 NIter= 20. Dipole moment= -0.000123 -0.014569 0.001837 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000509235 -0.000208178 -0.000160559 2 1 -0.000035951 0.000104090 -0.000085020 3 6 0.000038718 0.000148848 -0.000428818 4 1 -0.000034818 -0.000023491 -0.000051805 5 6 0.000027062 -0.000145339 0.000474524 6 1 -0.000006421 0.000044816 0.000006321 7 1 -0.000083698 0.000050492 -0.000007093 8 6 0.000504179 -0.000169804 0.000367299 9 1 0.000061491 0.000093664 -0.000097126 10 1 0.000038675 0.000104902 -0.000017722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509235 RMS 0.000205851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000655182 RMS 0.000166899 Search for a local minimum. Step number 7 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.7246495E-05 0.2830157E-04 0.2560457 Update second derivatives using D2CorL and points 6 7 Trust test= 9.26D-01 RLast= 3.06D-02 DXMaxT set to 1.50D-01 RFO step: Lambda= 5.79673652D-07. Quartic linear search produced a step of -0.05824. Iteration 1 RMS(Cart)= 0.00337456 RMS(Int)= 0.00000810 Iteration 2 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08863 -0.00007 0.00000 -0.00016 -0.00016 2.08846 R2 2.73943 -0.00005 -0.00046 0.00079 0.00033 2.73976 R3 2.52353 -0.00066 -0.00020 -0.00065 -0.00085 2.52268 R4 2.08856 -0.00006 0.00000 -0.00013 -0.00013 2.08844 R5 2.52334 -0.00048 -0.00016 -0.00044 -0.00060 2.52273 R6 2.07421 0.00000 -0.00005 0.00009 0.00004 2.07425 R7 2.07449 -0.00007 0.00000 -0.00017 -0.00017 2.07432 R8 2.07457 -0.00010 0.00000 -0.00021 -0.00022 2.07435 R9 2.07420 0.00000 -0.00005 0.00008 0.00003 2.07423 A1 1.99906 0.00011 0.00006 0.00035 0.00041 1.99947 A2 2.09299 0.00005 0.00007 -0.00001 0.00006 2.09305 A3 2.19110 -0.00016 -0.00012 -0.00032 -0.00045 2.19066 A4 1.99914 0.00008 0.00003 0.00027 0.00030 1.99944 A5 2.19087 -0.00011 -0.00012 -0.00017 -0.00029 2.19058 A6 2.09315 0.00003 0.00008 -0.00009 -0.00001 2.09314 A7 2.14814 -0.00005 -0.00004 -0.00016 -0.00020 2.14794 A8 2.12766 0.00007 -0.00004 0.00041 0.00037 2.12803 A9 2.00738 -0.00002 0.00008 -0.00025 -0.00017 2.00720 A10 2.12757 0.00008 -0.00005 0.00048 0.00042 2.12799 A11 2.14845 -0.00008 -0.00003 -0.00035 -0.00037 2.14808 A12 2.00715 0.00000 0.00007 -0.00010 -0.00003 2.00712 D1 0.17955 0.00007 -0.00002 0.00876 0.00874 0.18829 D2 -2.95508 0.00000 0.00028 0.00780 0.00809 -2.94699 D3 -2.95301 -0.00002 -0.00127 0.00573 0.00445 -2.94856 D4 0.00364 0.00004 -0.00065 0.00121 0.00056 0.00420 D5 -3.13104 -0.00018 0.00014 -0.00558 -0.00544 -3.13648 D6 3.13576 0.00014 0.00067 0.00439 0.00506 3.14082 D7 -0.00029 0.00008 0.00000 0.00111 0.00111 0.00082 D8 3.13948 -0.00008 -0.00037 -0.00013 -0.00050 3.13898 D9 -3.13458 0.00000 0.00032 0.00010 0.00042 -3.13416 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.009725 0.001800 NO RMS Displacement 0.003375 0.001200 NO Predicted change in Energy=-1.772170D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007905 0.058788 -0.080072 2 1 0 0.111788 0.206709 1.010212 3 6 0 1.264002 -0.027036 -0.798978 4 1 0 2.156633 -0.122091 -0.154357 5 6 0 1.401645 0.007250 -2.126393 6 1 0 0.552096 0.107132 -2.814230 7 1 0 2.384740 -0.060238 -2.610004 8 6 0 -1.206459 -0.030915 -0.627198 9 1 0 -2.121292 0.041803 -0.024922 10 1 0 -1.369521 -0.182295 -1.702046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105167 0.000000 3 C 1.449818 2.157638 0.000000 4 H 2.157607 2.376073 1.105153 0.000000 5 C 2.476408 3.397324 1.334973 2.115576 0.000000 6 H 2.788207 3.850993 2.141507 3.114805 1.097647 7 H 3.473336 4.282936 2.130017 2.466994 1.097684 8 C 1.334943 2.115503 2.476429 3.397394 3.008530 9 H 2.129979 2.466849 3.473344 4.283020 4.102251 10 H 2.141547 3.114795 2.788383 3.851329 2.809868 6 7 8 9 10 6 H 0.000000 7 H 1.851568 0.000000 8 C 2.809748 4.102328 0.000000 9 H 3.864131 5.195901 1.097699 0.000000 10 H 2.239048 3.864423 1.097636 1.851519 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 0.723896 0.573165 0.037778 2 1 0 1.177662 1.573812 0.156923 3 6 0 -0.723935 0.573161 -0.038090 4 1 0 -1.177749 1.573946 -0.155749 5 6 0 -1.503963 -0.508116 0.029356 6 1 0 -1.108994 -1.524790 0.152659 7 1 0 -2.597766 -0.439605 -0.032370 8 6 0 1.503990 -0.508034 -0.029571 9 1 0 2.597712 -0.439559 0.033870 10 1 0 1.109206 -1.524853 -0.152169 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8053403 5.8836908 4.5994004 Standard basis: VSTO-3G (5D, 7F) There are 22 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. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8675087241 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.977D+00 DiagD=T ESCF= 62.204497 Diff= 0.579D+02 RMSDP= 0.302D+00. It= 2 PL= 0.294D+00 DiagD=T ESCF= 7.397555 Diff=-0.548D+02 RMSDP= 0.410D-01. It= 3 PL= 0.135D+00 DiagD=T ESCF= 2.241584 Diff=-0.516D+01 RMSDP= 0.289D-01. It= 4 PL= 0.127D-01 DiagD=T ESCF= 0.450594 Diff=-0.179D+01 RMSDP= 0.361D-02. It= 5 PL= 0.397D-02 DiagD=F ESCF= 1.330607 Diff= 0.880D+00 RMSDP= 0.912D-03. It= 6 PL= 0.128D-02 DiagD=F ESCF= 1.328079 Diff=-0.253D-02 RMSDP= 0.533D-03. It= 7 PL= 0.135D-03 DiagD=F ESCF= 1.327452 Diff=-0.628D-03 RMSDP= 0.648D-04. It= 8 PL= 0.670D-04 DiagD=F ESCF= 1.327655 Diff= 0.204D-03 RMSDP= 0.345D-04. 3-point extrapolation. It= 9 PL= 0.320D-04 DiagD=F ESCF= 1.327652 Diff=-0.315D-05 RMSDP= 0.366D-04. It= 10 PL= 0.463D-03 DiagD=F ESCF= 1.327390 Diff=-0.262D-03 RMSDP= 0.262D-03. It= 11 PL= 0.243D-03 DiagD=F ESCF= 1.327731 Diff= 0.341D-03 RMSDP= 0.145D-03. It= 12 PL= 0.115D-03 DiagD=F ESCF= 1.327676 Diff=-0.548D-04 RMSDP= 0.158D-03. It= 13 PL= 0.686D-05 DiagD=F ESCF= 1.327631 Diff=-0.450D-04 RMSDP= 0.120D-04. It= 14 PL= 0.379D-05 DiagD=F ESCF= 1.327651 Diff= 0.201D-04 RMSDP= 0.690D-05. 3-point extrapolation. It= 15 PL= 0.218D-05 DiagD=F ESCF= 1.327651 Diff=-0.124D-06 RMSDP= 0.791D-05. It= 16 PL= 0.192D-04 DiagD=F ESCF= 1.327649 Diff=-0.235D-05 RMSDP= 0.272D-04. It= 17 PL= 0.852D-05 DiagD=F ESCF= 1.327652 Diff= 0.319D-05 RMSDP= 0.153D-04. It= 18 PL= 0.486D-05 DiagD=F ESCF= 1.327651 Diff=-0.611D-06 RMSDP= 0.188D-04. It= 19 PL= 0.431D-06 DiagD=F ESCF= 1.327651 Diff=-0.605D-06 RMSDP= 0.583D-06. It= 20 PL= 0.214D-06 DiagD=F ESCF= 1.327651 Diff= 0.314D-06 RMSDP= 0.348D-06. 3-point extrapolation. It= 21 PL= 0.127D-06 DiagD=F ESCF= 1.327651 Diff=-0.323D-09 RMSDP= 0.406D-06. It= 22 PL= 0.106D-05 DiagD=F ESCF= 1.327651 Diff=-0.485D-08 RMSDP= 0.125D-05. It= 23 PL= 0.457D-06 DiagD=F ESCF= 1.327651 Diff= 0.665D-08 RMSDP= 0.708D-06. It= 24 PL= 0.274D-06 DiagD=F ESCF= 1.327651 Diff=-0.132D-08 RMSDP= 0.916D-06. It= 25 PL= 0.323D-07 DiagD=F ESCF= 1.327651 Diff=-0.142D-08 RMSDP= 0.147D-07. Energy= 0.048791225274 NIter= 26. Dipole moment= -0.000064 -0.014739 0.001057 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079009 0.000136493 -0.000016255 2 1 0.000028794 -0.000064067 -0.000009344 3 6 -0.000047455 -0.000078490 0.000039244 4 1 -0.000019809 -0.000003422 0.000010853 5 6 0.000006536 -0.000005019 0.000055353 6 1 -0.000009847 0.000005047 -0.000020905 7 1 -0.000020057 0.000014369 -0.000025402 8 6 -0.000007479 0.000169851 0.000003982 9 1 -0.000006281 -0.000084276 -0.000022173 10 1 -0.000003412 -0.000090487 -0.000015354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169851 RMS 0.000054945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000152005 RMS 0.000048419 Search for a local minimum. Step number 8 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1141464E-05 0.4031421E-05 0.2831419 Update second derivatives using D2CorL and points 7 8 Trust test= 6.78D-01 RLast= 1.49D-02 DXMaxT set to 1.50D-01 RFO step: Lambda= 1.14803666D-07. Quartic linear search produced a step of -0.24331. Iteration 1 RMS(Cart)= 0.00303799 RMS(Int)= 0.00000443 Iteration 2 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08846 -0.00002 0.00004 -0.00009 -0.00005 2.08841 R2 2.73976 -0.00010 -0.00008 0.00000 -0.00008 2.73967 R3 2.52268 0.00003 0.00021 -0.00031 -0.00011 2.52257 R4 2.08844 -0.00001 0.00003 -0.00006 -0.00003 2.08840 R5 2.52273 -0.00001 0.00015 -0.00025 -0.00011 2.52263 R6 2.07425 0.00002 -0.00001 0.00004 0.00003 2.07428 R7 2.07432 -0.00001 0.00004 -0.00009 -0.00005 2.07427 R8 2.07435 -0.00001 0.00005 -0.00012 -0.00006 2.07429 R9 2.07423 0.00003 -0.00001 0.00004 0.00003 2.07427 A1 1.99947 0.00000 -0.00010 0.00016 0.00006 1.99953 A2 2.09305 0.00006 -0.00001 0.00021 0.00019 2.09324 A3 2.19066 -0.00006 0.00011 -0.00037 -0.00026 2.19040 A4 1.99944 0.00001 -0.00007 0.00015 0.00007 1.99952 A5 2.19058 -0.00006 0.00007 -0.00028 -0.00021 2.19037 A6 2.09314 0.00005 0.00000 0.00014 0.00014 2.09328 A7 2.14794 -0.00001 0.00005 -0.00013 -0.00008 2.14786 A8 2.12803 0.00004 -0.00009 0.00031 0.00022 2.12825 A9 2.00720 -0.00003 0.00004 -0.00018 -0.00014 2.00707 A10 2.12799 0.00004 -0.00010 0.00035 0.00024 2.12823 A11 2.14808 -0.00002 0.00009 -0.00025 -0.00016 2.14792 A12 2.00712 -0.00002 0.00001 -0.00010 -0.00009 2.00703 D1 0.18829 -0.00001 -0.00213 0.00588 0.00375 0.19205 D2 -2.94699 0.00001 -0.00197 0.00604 0.00407 -2.94293 D3 -2.94856 0.00004 -0.00108 0.00667 0.00558 -2.94297 D4 0.00420 -0.00004 -0.00014 0.00003 -0.00010 0.00410 D5 -3.13648 0.00015 0.00132 0.00104 0.00237 -3.13411 D6 3.14082 -0.00010 -0.00123 -0.00080 -0.00203 3.13879 D7 0.00082 -0.00001 -0.00027 0.00030 0.00003 0.00085 D8 3.13898 -0.00002 0.00012 -0.00076 -0.00064 3.13833 D9 -3.13416 0.00002 -0.00010 0.00047 0.00037 -3.13379 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.008639 0.001800 NO RMS Displacement 0.003038 0.001200 NO Predicted change in Energy=-4.528135D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007923 0.060432 -0.080222 2 1 0 0.111899 0.210370 1.009753 3 6 0 1.263885 -0.027878 -0.798972 4 1 0 2.156158 -0.126219 -0.154378 5 6 0 1.401625 0.008142 -2.126275 6 1 0 0.552306 0.111611 -2.813888 7 1 0 2.384450 -0.060788 -2.610175 8 6 0 -1.206318 -0.031282 -0.627150 9 1 0 -2.121325 0.041584 -0.025218 10 1 0 -1.369068 -0.186867 -1.701463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105141 0.000000 3 C 1.449773 2.157619 0.000000 4 H 2.157603 2.376444 1.105136 0.000000 5 C 2.476182 3.396905 1.334917 2.115597 0.000000 6 H 2.787813 3.850187 2.141422 3.114787 1.097661 7 H 3.473217 4.282743 2.130071 2.467253 1.097658 8 C 1.334887 2.115548 2.476174 3.396877 3.008372 9 H 2.130042 2.467173 3.473207 4.282722 4.102041 10 H 2.141422 3.114764 2.787868 3.850243 2.809846 6 7 8 9 10 6 H 0.000000 7 H 1.851478 0.000000 8 C 2.809805 4.102057 0.000000 9 H 3.863921 5.195622 1.097665 0.000000 10 H 2.240146 3.864007 1.097654 1.851453 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 0.723826 0.573066 0.039179 2 1 0 1.177386 1.573542 0.160296 3 6 0 -0.723826 0.573084 -0.039195 4 1 0 -1.177348 1.573585 -0.160201 5 6 0 -1.503890 -0.507985 0.030036 6 1 0 -1.109002 -1.524257 0.156981 7 1 0 -2.597610 -0.439881 -0.033141 8 6 0 1.503880 -0.507969 -0.030113 9 1 0 2.597584 -0.439888 0.033496 10 1 0 1.109049 -1.524278 -0.156874 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8063267 5.8840046 4.6003544 Standard basis: VSTO-3G (5D, 7F) There are 22 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. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8696294685 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.688D+00 DiagD=T ESCF= 5.019751 Diff= 0.683D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.584720 Diff=-0.344D+01 RMSDP= 0.727D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.348954 Diff=-0.236D+00 RMSDP= 0.299D-02. It= 4 PL= 0.109D-02 DiagD=F ESCF= 1.319722 Diff=-0.292D-01 RMSDP= 0.204D-03. It= 5 PL= 0.467D-03 DiagD=F ESCF= 1.327660 Diff= 0.794D-02 RMSDP= 0.812D-04. It= 6 PL= 0.201D-03 DiagD=F ESCF= 1.327639 Diff=-0.205D-04 RMSDP= 0.610D-04. It= 7 PL= 0.152D-04 DiagD=F ESCF= 1.327631 Diff=-0.792D-05 RMSDP= 0.373D-05. It= 8 PL= 0.650D-05 DiagD=F ESCF= 1.327635 Diff= 0.334D-05 RMSDP= 0.170D-05. It= 9 PL= 0.283D-05 DiagD=F ESCF= 1.327635 Diff=-0.784D-08 RMSDP= 0.154D-05. It= 10 PL= 0.329D-06 DiagD=F ESCF= 1.327635 Diff=-0.431D-08 RMSDP= 0.953D-07. Energy= 0.048790627867 NIter= 11. Dipole moment= -0.000013 -0.014572 0.000197 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089058 0.000016276 0.000054809 2 1 0.000024753 0.000004910 -0.000004022 3 6 0.000003846 -0.000020486 0.000067582 4 1 -0.000012207 -0.000007668 0.000016173 5 6 0.000006608 0.000040420 -0.000033069 6 1 -0.000014033 -0.000004965 -0.000019019 7 1 -0.000001198 -0.000012366 -0.000020088 8 6 -0.000074544 0.000009337 -0.000027575 9 1 -0.000015661 -0.000009831 -0.000009598 10 1 -0.000006622 -0.000015627 -0.000025193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089058 RMS 0.000031090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114735 RMS 0.000031238 Search for a local minimum. Step number 9 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.2860029E-06 0.1470559E-05 0.1944858 Update second derivatives using D2CorL and points 8 9 Trust test= 1.32D+00 RLast= 8.51D-03 DXMaxT set to 1.50D-01 RFO step: Lambda= 1.22157444D-07. Quartic linear search produced a step of 0.45076. Iteration 1 RMS(Cart)= 0.00819548 RMS(Int)= 0.00002834 Iteration 2 RMS(Cart)= 0.00004362 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08841 0.00000 -0.00002 -0.00003 -0.00005 2.08836 R2 2.73967 -0.00002 -0.00004 -0.00014 -0.00018 2.73950 R3 2.52257 0.00011 -0.00005 0.00025 0.00021 2.52278 R4 2.08840 0.00000 -0.00001 -0.00002 -0.00003 2.08837 R5 2.52263 0.00007 -0.00005 0.00015 0.00010 2.52272 R6 2.07428 0.00002 0.00001 0.00011 0.00012 2.07440 R7 2.07427 0.00001 -0.00002 0.00001 -0.00001 2.07426 R8 2.07429 0.00001 -0.00003 -0.00001 -0.00003 2.07425 R9 2.07427 0.00003 0.00002 0.00013 0.00015 2.07441 A1 1.99953 -0.00001 0.00003 -0.00007 -0.00004 1.99949 A2 2.09324 0.00004 0.00009 0.00048 0.00057 2.09380 A3 2.19040 -0.00003 -0.00012 -0.00041 -0.00053 2.18987 A4 1.99952 0.00000 0.00003 -0.00003 0.00000 1.99952 A5 2.19037 -0.00003 -0.00010 -0.00037 -0.00047 2.18990 A6 2.09328 0.00004 0.00006 0.00040 0.00047 2.09375 A7 2.14786 0.00000 -0.00004 -0.00010 -0.00014 2.14773 A8 2.12825 0.00002 0.00010 0.00031 0.00041 2.12866 A9 2.00707 -0.00002 -0.00006 -0.00021 -0.00028 2.00679 A10 2.12823 0.00002 0.00011 0.00034 0.00045 2.12869 A11 2.14792 -0.00001 -0.00007 -0.00018 -0.00025 2.14767 A12 2.00703 -0.00001 -0.00004 -0.00016 -0.00020 2.00682 D1 0.19205 0.00000 0.00169 0.01203 0.01373 0.20577 D2 -2.94293 0.00002 0.00183 0.01208 0.01392 -2.92901 D3 -2.94297 0.00001 0.00252 0.01219 0.01471 -2.92826 D4 0.00410 0.00000 -0.00005 0.00015 0.00010 0.00420 D5 -3.13411 0.00002 0.00107 0.00030 0.00136 -3.13275 D6 3.13879 -0.00001 -0.00091 -0.00002 -0.00093 3.13786 D7 0.00085 -0.00002 0.00001 -0.00012 -0.00011 0.00074 D8 3.13833 0.00002 -0.00029 0.00046 0.00017 3.13850 D9 -3.13379 0.00000 0.00016 -0.00007 0.00009 -3.13370 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.022535 0.001800 NO RMS Displacement 0.008196 0.001200 NO Predicted change in Energy=-4.145897D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008007 0.063196 -0.080469 2 1 0 0.112358 0.221173 1.008306 3 6 0 1.263667 -0.030160 -0.798921 4 1 0 2.154909 -0.137312 -0.154331 5 6 0 1.401770 0.011222 -2.126081 6 1 0 0.553072 0.123536 -2.813173 7 1 0 2.383937 -0.062108 -2.610654 8 6 0 -1.206191 -0.033932 -0.626826 9 1 0 -2.121580 0.042257 -0.025921 10 1 0 -1.368414 -0.198768 -1.699918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105115 0.000000 3 C 1.449680 2.157487 0.000000 4 H 2.157510 2.377446 1.105119 0.000000 5 C 2.475845 3.395740 1.334968 2.115911 0.000000 6 H 2.787186 3.848047 2.141444 3.115022 1.097724 7 H 3.473122 4.282195 2.130353 2.468123 1.097652 8 C 1.334996 2.115965 2.475849 3.395722 3.008532 9 H 2.130388 2.468222 3.473136 4.282183 4.101906 10 H 2.141442 3.115047 2.787127 3.847911 2.810628 6 7 8 9 10 6 H 0.000000 7 H 1.851363 0.000000 8 C 2.810678 4.101875 0.000000 9 H 3.863825 5.195326 1.097647 0.000000 10 H 2.243953 3.863709 1.097731 1.851382 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -0.723620 0.572904 -0.042143 2 1 0 -1.176248 1.572738 -0.171525 3 6 0 0.723615 0.572899 0.041998 4 1 0 1.176242 1.572650 0.172051 5 6 0 1.503921 -0.507728 -0.032225 6 1 0 1.109318 -1.523008 -0.168213 7 1 0 2.597403 -0.440652 0.035872 8 6 0 -1.503922 -0.507755 0.032165 9 1 0 -2.597435 -0.440666 -0.035334 10 1 0 -1.109246 -1.522983 0.168382 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8048474 5.8830722 4.6017410 Standard basis: VSTO-3G (5D, 7F) There are 22 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. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8692955810 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.979D+00 DiagD=T ESCF= 62.281926 Diff= 0.579D+02 RMSDP= 0.302D+00. It= 2 PL= 0.295D+00 DiagD=T ESCF= 7.467694 Diff=-0.548D+02 RMSDP= 0.412D-01. It= 3 PL= 0.136D+00 DiagD=T ESCF= 2.258455 Diff=-0.521D+01 RMSDP= 0.292D-01. It= 4 PL= 0.129D-01 DiagD=T ESCF= 0.433444 Diff=-0.183D+01 RMSDP= 0.365D-02. It= 5 PL= 0.404D-02 DiagD=F ESCF= 1.330677 Diff= 0.897D+00 RMSDP= 0.927D-03. It= 6 PL= 0.131D-02 DiagD=F ESCF= 1.328073 Diff=-0.260D-02 RMSDP= 0.548D-03. It= 7 PL= 0.134D-03 DiagD=F ESCF= 1.327411 Diff=-0.661D-03 RMSDP= 0.688D-04. It= 8 PL= 0.665D-04 DiagD=F ESCF= 1.327624 Diff= 0.213D-03 RMSDP= 0.369D-04. 3-point extrapolation. It= 9 PL= 0.317D-04 DiagD=F ESCF= 1.327621 Diff=-0.360D-05 RMSDP= 0.393D-04. It= 10 PL= 0.443D-03 DiagD=F ESCF= 1.327341 Diff=-0.280D-03 RMSDP= 0.271D-03. It= 11 PL= 0.233D-03 DiagD=F ESCF= 1.327705 Diff= 0.365D-03 RMSDP= 0.150D-03. It= 12 PL= 0.110D-03 DiagD=F ESCF= 1.327646 Diff=-0.589D-04 RMSDP= 0.165D-03. It= 13 PL= 0.757D-05 DiagD=F ESCF= 1.327597 Diff=-0.487D-04 RMSDP= 0.123D-04. It= 14 PL= 0.417D-05 DiagD=F ESCF= 1.327619 Diff= 0.218D-04 RMSDP= 0.712D-05. 3-point extrapolation. It= 15 PL= 0.240D-05 DiagD=F ESCF= 1.327619 Diff=-0.132D-06 RMSDP= 0.833D-05. It= 16 PL= 0.191D-04 DiagD=F ESCF= 1.327617 Diff=-0.192D-05 RMSDP= 0.253D-04. It= 17 PL= 0.842D-05 DiagD=F ESCF= 1.327620 Diff= 0.263D-05 RMSDP= 0.143D-04. It= 18 PL= 0.482D-05 DiagD=F ESCF= 1.327619 Diff=-0.527D-06 RMSDP= 0.178D-04. It= 19 PL= 0.400D-06 DiagD=F ESCF= 1.327619 Diff=-0.536D-06 RMSDP= 0.423D-06. It= 20 PL= 0.180D-06 DiagD=F ESCF= 1.327619 Diff= 0.285D-06 RMSDP= 0.257D-06. 3-point extrapolation. It= 21 PL= 0.109D-06 DiagD=F ESCF= 1.327619 Diff=-0.172D-09 RMSDP= 0.284D-06. It= 22 PL= 0.130D-05 DiagD=F ESCF= 1.327619 Diff=-0.610D-08 RMSDP= 0.129D-05. It= 23 PL= 0.551D-06 DiagD=F ESCF= 1.327619 Diff= 0.812D-08 RMSDP= 0.731D-06. It= 24 PL= 0.328D-06 DiagD=F ESCF= 1.327619 Diff=-0.141D-08 RMSDP= 0.936D-06. It= 25 PL= 0.359D-07 DiagD=F ESCF= 1.327619 Diff=-0.150D-08 RMSDP= 0.198D-07. Energy= 0.048790056469 NIter= 26. Dipole moment= -0.000026 -0.014398 0.000405 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164224 -0.000018100 0.000037090 2 1 -0.000012060 0.000027286 -0.000002204 3 6 0.000107713 -0.000019292 -0.000094660 4 1 0.000003316 0.000003726 -0.000004234 5 6 -0.000016749 0.000004717 0.000001539 6 1 -0.000002804 0.000007054 0.000019115 7 1 0.000010736 -0.000000365 0.000015375 8 6 0.000050529 -0.000051872 0.000004994 9 1 0.000008230 0.000022553 0.000014858 10 1 0.000015313 0.000024292 0.000008126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164224 RMS 0.000044190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119957 RMS 0.000030363 Search for a local minimum. Step number 10 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.2974994E-06 0.4106695E-05 0.7244253E-01 Update second derivatives using D2CorL and points 9 10 Trust test= 1.38D+00 RLast= 2.46D-02 DXMaxT set to 1.50D-01 RFO step: Lambda= 9.42557639D-08. Quartic linear search produced a step of 0.54754. Iteration 1 RMS(Cart)= 0.01199941 RMS(Int)= 0.00006043 Iteration 2 RMS(Cart)= 0.00009387 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08836 0.00000 -0.00003 -0.00006 -0.00008 2.08828 R2 2.73950 0.00012 -0.00010 0.00047 0.00037 2.73987 R3 2.52278 -0.00008 0.00011 -0.00024 -0.00013 2.52265 R4 2.08837 0.00000 -0.00002 -0.00005 -0.00006 2.08831 R5 2.52272 -0.00004 0.00005 -0.00015 -0.00010 2.52263 R6 2.07440 -0.00001 0.00006 0.00001 0.00007 2.07447 R7 2.07426 0.00000 -0.00001 -0.00002 -0.00003 2.07423 R8 2.07425 0.00000 -0.00002 -0.00004 -0.00006 2.07420 R9 2.07441 -0.00001 0.00008 0.00000 0.00008 2.07449 A1 1.99949 0.00002 -0.00002 0.00019 0.00016 1.99966 A2 2.09380 -0.00001 0.00031 0.00021 0.00052 2.09433 A3 2.18987 -0.00001 -0.00029 -0.00040 -0.00069 2.18917 A4 1.99952 0.00001 0.00000 0.00014 0.00014 1.99966 A5 2.18990 -0.00001 -0.00026 -0.00038 -0.00064 2.18926 A6 2.09375 0.00000 0.00026 0.00023 0.00048 2.09423 A7 2.14773 -0.00001 -0.00007 -0.00020 -0.00027 2.14745 A8 2.12866 -0.00001 0.00023 0.00008 0.00030 2.12897 A9 2.00679 0.00002 -0.00015 0.00011 -0.00004 2.00676 A10 2.12869 -0.00002 0.00025 0.00007 0.00031 2.12900 A11 2.14767 -0.00001 -0.00014 -0.00022 -0.00035 2.14731 A12 2.00682 0.00002 -0.00011 0.00015 0.00004 2.00686 D1 0.20577 0.00001 0.00751 0.01253 0.02005 0.22582 D2 -2.92901 0.00002 0.00762 0.01379 0.02141 -2.90760 D3 -2.92826 0.00000 0.00805 0.01258 0.02063 -2.90763 D4 0.00420 0.00002 0.00006 0.00020 0.00026 0.00445 D5 -3.13275 -0.00004 0.00075 -0.00001 0.00073 -3.13201 D6 3.13786 0.00002 -0.00051 0.00015 -0.00036 3.13749 D7 0.00074 0.00000 -0.00006 -0.00001 -0.00007 0.00068 D8 3.13850 0.00000 0.00009 -0.00108 -0.00099 3.13751 D9 -3.13370 0.00002 0.00005 0.00131 0.00137 -3.13233 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.032933 0.001800 NO RMS Displacement 0.012000 0.001200 NO Predicted change in Energy=-3.945455D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007864 0.066729 -0.080969 2 1 0 0.112566 0.237252 1.005834 3 6 0 1.263332 -0.034095 -0.799141 4 1 0 2.153101 -0.153323 -0.154694 5 6 0 1.402166 0.015366 -2.125898 6 1 0 0.554576 0.140964 -2.812118 7 1 0 2.383611 -0.063333 -2.611054 8 6 0 -1.206137 -0.038182 -0.626158 9 1 0 -2.121802 0.043871 -0.026502 10 1 0 -1.367741 -0.216142 -1.697287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105071 0.000000 3 C 1.449875 2.157737 0.000000 4 H 2.157753 2.379739 1.105086 0.000000 5 C 2.475571 3.394119 1.334917 2.116129 0.000000 6 H 2.786320 3.844659 2.141275 3.115090 1.097762 7 H 3.473100 4.281340 2.130471 2.468793 1.097636 8 C 1.334929 2.116185 2.475523 3.394114 3.009207 9 H 2.130485 2.468909 3.473066 4.281368 4.102027 10 H 2.141212 3.115082 2.786101 3.844459 2.812417 6 7 8 9 10 6 H 0.000000 7 H 1.851360 0.000000 8 C 2.812583 4.102040 0.000000 9 H 3.864205 5.195204 1.097617 0.000000 10 H 2.250706 3.864061 1.097772 1.851415 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -0.723480 0.572462 -0.046325 2 1 0 -1.174816 1.571068 -0.188670 3 6 0 0.723431 0.572440 0.046337 4 1 0 1.174807 1.571038 0.188730 5 6 0 1.504196 -0.507255 -0.035329 6 1 0 1.110161 -1.520900 -0.184806 7 1 0 2.597322 -0.441160 0.038905 8 6 0 -1.504183 -0.507297 0.035276 9 1 0 -2.597299 -0.441300 -0.038917 10 1 0 -1.109956 -1.520841 0.185000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8113379 5.8797910 4.6032835 Standard basis: VSTO-3G (5D, 7F) There are 22 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. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8683164780 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.688D+00 DiagD=T ESCF= 5.021806 Diff= 0.685D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.585225 Diff=-0.344D+01 RMSDP= 0.728D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.349072 Diff=-0.236D+00 RMSDP= 0.300D-02. It= 4 PL= 0.109D-02 DiagD=F ESCF= 1.319678 Diff=-0.294D-01 RMSDP= 0.217D-03. It= 5 PL= 0.468D-03 DiagD=F ESCF= 1.327640 Diff= 0.796D-02 RMSDP= 0.915D-04. It= 6 PL= 0.202D-03 DiagD=F ESCF= 1.327615 Diff=-0.251D-04 RMSDP= 0.741D-04. It= 7 PL= 0.141D-04 DiagD=F ESCF= 1.327604 Diff=-0.112D-04 RMSDP= 0.666D-05. It= 8 PL= 0.602D-05 DiagD=F ESCF= 1.327609 Diff= 0.451D-05 RMSDP= 0.354D-05. 3-point extrapolation. It= 9 PL= 0.293D-05 DiagD=F ESCF= 1.327609 Diff=-0.325D-07 RMSDP= 0.365D-05. It= 10 PL= 0.777D-04 DiagD=F ESCF= 1.327600 Diff=-0.863D-05 RMSDP= 0.463D-04. It= 11 PL= 0.379D-04 DiagD=F ESCF= 1.327611 Diff= 0.110D-04 RMSDP= 0.254D-04. It= 12 PL= 0.192D-04 DiagD=F ESCF= 1.327609 Diff=-0.166D-05 RMSDP= 0.273D-04. It= 13 PL= 0.172D-05 DiagD=F ESCF= 1.327608 Diff=-0.132D-05 RMSDP= 0.212D-05. It= 14 PL= 0.775D-06 DiagD=F ESCF= 1.327609 Diff= 0.583D-06 RMSDP= 0.119D-05. 3-point extrapolation. It= 15 PL= 0.444D-06 DiagD=F ESCF= 1.327609 Diff=-0.370D-08 RMSDP= 0.138D-05. It= 16 PL= 0.382D-05 DiagD=F ESCF= 1.327609 Diff=-0.632D-07 RMSDP= 0.450D-05. It= 17 PL= 0.167D-05 DiagD=F ESCF= 1.327609 Diff= 0.862D-07 RMSDP= 0.255D-05. It= 18 PL= 0.965D-06 DiagD=F ESCF= 1.327609 Diff=-0.168D-07 RMSDP= 0.315D-05. It= 19 PL= 0.808D-07 DiagD=F ESCF= 1.327609 Diff=-0.168D-07 RMSDP= 0.931D-07. Energy= 0.048789674095 NIter= 20. Dipole moment= -0.000003 -0.013965 0.000091 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038322 -0.000046488 -0.000003228 2 1 -0.000004309 0.000024550 0.000003407 3 6 0.000030769 0.000048339 -0.000019756 4 1 -0.000001943 -0.000019463 0.000000077 5 6 -0.000037328 0.000037905 -0.000037333 6 1 -0.000003731 -0.000017035 0.000031304 7 1 0.000019160 -0.000021422 0.000026676 8 6 0.000013638 -0.000068668 -0.000046932 9 1 0.000004345 0.000029643 0.000029962 10 1 0.000017722 0.000032638 0.000015823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068668 RMS 0.000029385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051059 RMS 0.000021506 Search for a local minimum. Step number 11 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.6435947E-07 0.4272887E-05 0.1506229E-01 Update second derivatives using D2CorL and points 10 11 Trust test= 9.69D-01 RLast= 3.59D-02 DXMaxT set to 1.50D-01 RFO step: Lambda= 2.73186949D-08. Quartic linear search produced a step of -0.00273. Iteration 1 RMS(Cart)= 0.00174133 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08828 0.00001 0.00000 0.00000 0.00000 2.08828 R2 2.73987 0.00000 0.00000 0.00002 0.00002 2.73988 R3 2.52265 -0.00003 0.00000 -0.00006 -0.00006 2.52259 R4 2.08831 0.00000 0.00000 -0.00001 -0.00001 2.08830 R5 2.52263 -0.00002 0.00000 -0.00005 -0.00005 2.52258 R6 2.07447 -0.00002 0.00000 -0.00004 -0.00004 2.07443 R7 2.07423 0.00001 0.00000 0.00001 0.00001 2.07424 R8 2.07420 0.00001 0.00000 0.00003 0.00003 2.07422 R9 2.07449 -0.00002 0.00000 -0.00005 -0.00005 2.07444 A1 1.99966 0.00001 0.00000 0.00007 0.00006 1.99972 A2 2.09433 0.00000 0.00000 0.00009 0.00009 2.09442 A3 2.18917 -0.00001 0.00000 -0.00015 -0.00015 2.18902 A4 1.99966 0.00001 0.00000 0.00006 0.00006 1.99973 A5 2.18926 -0.00002 0.00000 -0.00020 -0.00020 2.18907 A6 2.09423 0.00001 0.00000 0.00014 0.00014 2.09437 A7 2.14745 -0.00001 0.00000 -0.00011 -0.00011 2.14734 A8 2.12897 -0.00003 0.00000 -0.00012 -0.00012 2.12885 A9 2.00676 0.00004 0.00000 0.00024 0.00024 2.00699 A10 2.12900 -0.00003 0.00000 -0.00014 -0.00014 2.12886 A11 2.14731 0.00000 0.00000 -0.00005 -0.00005 2.14727 A12 2.00686 0.00003 0.00000 0.00019 0.00019 2.00705 D1 0.22582 0.00001 -0.00005 0.00386 0.00381 0.22962 D2 -2.90760 -0.00001 -0.00006 0.00309 0.00303 -2.90457 D3 -2.90763 0.00000 -0.00006 0.00367 0.00362 -2.90401 D4 0.00445 0.00001 0.00000 0.00014 0.00014 0.00459 D5 -3.13201 -0.00005 0.00000 -0.00051 -0.00052 -3.13253 D6 3.13749 0.00003 0.00000 0.00034 0.00034 3.13783 D7 0.00068 0.00000 0.00000 0.00001 0.00001 0.00068 D8 3.13751 0.00003 0.00000 0.00089 0.00089 3.13840 D9 -3.13233 -0.00002 0.00000 -0.00080 -0.00081 -3.13314 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004689 0.001800 NO RMS Displacement 0.001741 0.001200 NO Predicted change in Energy=-7.476275D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007866 0.067208 -0.081042 2 1 0 0.112507 0.239650 1.005465 3 6 0 1.263331 -0.034284 -0.799145 4 1 0 2.152844 -0.155804 -0.154785 5 6 0 1.402128 0.016259 -2.125837 6 1 0 0.554564 0.143381 -2.811776 7 1 0 2.383435 -0.063847 -2.611054 8 6 0 -1.206021 -0.039010 -0.626151 9 1 0 -2.121699 0.043960 -0.026616 10 1 0 -1.367419 -0.218406 -1.697046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105071 0.000000 3 C 1.449884 2.157789 0.000000 4 H 2.157800 2.380239 1.105079 0.000000 5 C 2.475430 3.393830 1.334890 2.116182 0.000000 6 H 2.785964 3.843958 2.141168 3.115062 1.097742 7 H 3.472962 4.281172 2.130381 2.468782 1.097641 8 C 1.334896 2.116208 2.475408 3.393788 3.009079 9 H 2.130387 2.468838 3.472946 4.281127 4.101812 10 H 2.141134 3.115054 2.785852 3.843792 2.812352 6 7 8 9 10 6 H 0.000000 7 H 1.851486 0.000000 8 C 2.812451 4.101786 0.000000 9 H 3.863857 5.194919 1.097631 0.000000 10 H 2.251118 3.863704 1.097747 1.851516 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -0.723444 0.572412 -0.046870 2 1 0 -1.174660 1.570789 -0.191192 3 6 0 0.723415 0.572417 0.046754 4 1 0 1.174602 1.570746 0.191566 5 6 0 1.504120 -0.507213 -0.035879 6 1 0 1.109984 -1.520553 -0.186992 7 1 0 2.597150 -0.441285 0.039983 8 6 0 -1.504103 -0.507254 0.035840 9 1 0 -2.597161 -0.441334 -0.039491 10 1 0 -1.109842 -1.520537 0.187046 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8112777 5.8800538 4.6039250 Standard basis: VSTO-3G (5D, 7F) There are 22 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. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8695962311 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.688D+00 DiagD=T ESCF= 5.020054 Diff= 0.684D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.584748 Diff=-0.344D+01 RMSDP= 0.727D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.348928 Diff=-0.236D+00 RMSDP= 0.299D-02. It= 4 PL= 0.109D-02 DiagD=F ESCF= 1.319699 Diff=-0.292D-01 RMSDP= 0.203D-03. It= 5 PL= 0.466D-03 DiagD=F ESCF= 1.327632 Diff= 0.793D-02 RMSDP= 0.807D-04. It= 6 PL= 0.201D-03 DiagD=F ESCF= 1.327611 Diff=-0.204D-04 RMSDP= 0.604D-04. It= 7 PL= 0.154D-04 DiagD=F ESCF= 1.327604 Diff=-0.780D-05 RMSDP= 0.359D-05. It= 8 PL= 0.665D-05 DiagD=F ESCF= 1.327607 Diff= 0.329D-05 RMSDP= 0.159D-05. It= 9 PL= 0.291D-05 DiagD=F ESCF= 1.327607 Diff=-0.700D-08 RMSDP= 0.141D-05. It= 10 PL= 0.328D-06 DiagD=F ESCF= 1.327607 Diff=-0.365D-08 RMSDP= 0.759D-07. Energy= 0.048789611891 NIter= 11. Dipole moment= -0.000020 -0.013963 0.000298 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003559 -0.000001589 0.000020585 2 1 -0.000001814 0.000008543 0.000002824 3 6 0.000017997 -0.000020742 0.000016402 4 1 0.000000446 0.000012955 0.000001534 5 6 -0.000010384 -0.000022029 -0.000054225 6 1 0.000000053 0.000012340 0.000011990 7 1 0.000011502 0.000011264 0.000012486 8 6 -0.000026687 -0.000016386 -0.000032758 9 1 0.000000814 0.000007241 0.000014729 10 1 0.000004514 0.000008403 0.000006434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054225 RMS 0.000016751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029746 RMS 0.000012183 Search for a local minimum. Step number 12 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2731207E-07 0.4247992E-06 0.6429406E-01 Update second derivatives using D2CorL and points 11 12 Trust test= 8.32D-01 RLast= 6.24D-03 DXMaxT set to 1.50D-01 RFO step: Lambda= 5.87810057D-09. Quartic linear search produced a step of -0.14990. Iteration 1 RMS(Cart)= 0.00044734 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08828 0.00000 0.00000 0.00001 0.00001 2.08829 R2 2.73988 0.00002 0.00000 0.00003 0.00003 2.73991 R3 2.52259 0.00002 0.00001 0.00004 0.00005 2.52264 R4 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 R5 2.52258 0.00003 0.00001 0.00004 0.00005 2.52263 R6 2.07443 -0.00001 0.00001 -0.00003 -0.00002 2.07441 R7 2.07424 0.00000 0.00000 0.00001 0.00001 2.07425 R8 2.07422 0.00001 0.00000 0.00003 0.00003 2.07425 R9 2.07444 -0.00001 0.00001 -0.00004 -0.00003 2.07441 A1 1.99972 0.00000 -0.00001 0.00000 -0.00001 1.99971 A2 2.09442 -0.00001 -0.00001 -0.00002 -0.00003 2.09438 A3 2.18902 0.00001 0.00002 0.00003 0.00005 2.18907 A4 1.99973 0.00000 -0.00001 -0.00001 -0.00002 1.99971 A5 2.18907 0.00001 0.00003 -0.00001 0.00002 2.18908 A6 2.09437 0.00000 -0.00002 0.00002 0.00000 2.09437 A7 2.14734 0.00000 0.00002 -0.00003 -0.00002 2.14732 A8 2.12885 -0.00001 0.00002 -0.00013 -0.00011 2.12873 A9 2.00699 0.00002 -0.00004 0.00016 0.00013 2.00712 A10 2.12886 -0.00002 0.00002 -0.00014 -0.00012 2.12874 A11 2.14727 0.00000 0.00001 0.00003 0.00004 2.14730 A12 2.00705 0.00001 -0.00003 0.00012 0.00009 2.00714 D1 0.22962 0.00000 -0.00057 -0.00019 -0.00076 0.22886 D2 -2.90457 0.00001 -0.00045 0.00001 -0.00044 -2.90501 D3 -2.90401 -0.00001 -0.00054 -0.00051 -0.00105 -2.90506 D4 0.00459 0.00000 -0.00002 -0.00004 -0.00006 0.00454 D5 -3.13253 -0.00001 0.00008 -0.00039 -0.00032 -3.13285 D6 3.13783 0.00001 -0.00005 0.00030 0.00025 3.13808 D7 0.00068 0.00001 0.00000 0.00001 0.00001 0.00069 D8 3.13840 -0.00002 -0.00013 -0.00026 -0.00039 3.13801 D9 -3.13314 0.00002 0.00012 0.00022 0.00034 -3.13280 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001192 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-1.826720D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1051 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4499 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3349 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1051 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3349 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0977 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0976 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0976 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.5755 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0012 -DE/DX = 0.0 ! ! A3 A(3,1,8) 125.4218 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.5759 -DE/DX = 0.0 ! ! A5 A(1,3,5) 125.4242 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.9986 -DE/DX = 0.0 ! ! A7 A(3,5,6) 123.0336 -DE/DX = 0.0 ! ! A8 A(3,5,7) 121.9739 -DE/DX = 0.0 ! ! A9 A(6,5,7) 114.9922 -DE/DX = 0.0 ! ! A10 A(1,8,9) 121.9748 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.0293 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9955 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 13.1565 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -166.4195 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) -166.3877 -DE/DX = 0.0 ! ! D4 D(2,1,8,9) 0.2632 -DE/DX = 0.0 ! ! D5 D(2,1,8,10) -179.4808 -DE/DX = 0.0 ! ! D6 D(3,1,8,9) 179.7846 -DE/DX = 0.0 ! ! D7 D(1,3,5,6) 0.0391 -DE/DX = 0.0 ! ! D8 D(1,3,5,7) 179.8174 -DE/DX = 0.0 ! ! D9 D(4,3,5,6) -179.5157 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007866 0.067208 -0.081042 2 1 0 0.112507 0.239650 1.005465 3 6 0 1.263331 -0.034284 -0.799145 4 1 0 2.152844 -0.155804 -0.154785 5 6 0 1.402128 0.016259 -2.125837 6 1 0 0.554564 0.143381 -2.811776 7 1 0 2.383435 -0.063847 -2.611054 8 6 0 -1.206021 -0.039010 -0.626151 9 1 0 -2.121699 0.043960 -0.026616 10 1 0 -1.367419 -0.218406 -1.697046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105071 0.000000 3 C 1.449884 2.157789 0.000000 4 H 2.157800 2.380239 1.105079 0.000000 5 C 2.475430 3.393830 1.334890 2.116182 0.000000 6 H 2.785964 3.843958 2.141168 3.115062 1.097742 7 H 3.472962 4.281172 2.130381 2.468782 1.097641 8 C 1.334896 2.116208 2.475408 3.393788 3.009079 9 H 2.130387 2.468838 3.472946 4.281127 4.101812 10 H 2.141134 3.115054 2.785852 3.843792 2.812352 6 7 8 9 10 6 H 0.000000 7 H 1.851486 0.000000 8 C 2.812451 4.101786 0.000000 9 H 3.863857 5.194919 1.097631 0.000000 10 H 2.251118 3.863704 1.097747 1.851516 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -0.723444 0.572412 -0.046870 2 1 0 -1.174660 1.570789 -0.191192 3 6 0 0.723415 0.572417 0.046754 4 1 0 1.174602 1.570746 0.191566 5 6 0 1.504120 -0.507213 -0.035879 6 1 0 1.109984 -1.520553 -0.186992 7 1 0 2.597150 -0.441285 0.039983 8 6 0 -1.504103 -0.507254 0.035840 9 1 0 -2.597161 -0.441334 -0.039491 10 1 0 -1.109842 -1.520537 0.187046 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8112777 5.8800538 4.6039250 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32755 -1.12526 -0.88744 -0.70177 -0.61902 Alpha occ. eigenvalues -- -0.55060 -0.51617 -0.45259 -0.43702 -0.43595 Alpha occ. eigenvalues -- -0.34456 Alpha virt. eigenvalues -- 0.01796 0.08356 0.14489 0.14595 0.15713 Alpha virt. eigenvalues -- 0.16973 0.18689 0.18993 0.20824 0.21068 Alpha virt. eigenvalues -- 0.21955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136753 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.879729 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136753 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.879731 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.208317 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887855 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.887350 0.000000 0.000000 0.000000 8 C 0.000000 4.208313 0.000000 0.000000 9 H 0.000000 0.000000 0.887344 0.000000 10 H 0.000000 0.000000 0.000000 0.887856 Mulliken atomic charges: 1 1 C -0.136753 2 H 0.120271 3 C -0.136753 4 H 0.120269 5 C -0.208317 6 H 0.112145 7 H 0.112650 8 C -0.208313 9 H 0.112656 10 H 0.112144 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016482 2 H 0.000000 3 C -0.016484 4 H 0.000000 5 C 0.016478 6 H 0.000000 7 H 0.000000 8 C 0.016488 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 C,3,B4,1,A3,2,D2,0 H,5,B5,3,A4,1,D3,0 H,5,B6,3,A5,1,D4,0 C,1,B7,3,A6,5,D5,0 H,8,B8,1,A7,3,D6,0 H,8,B9,1,A8,3,D7,0 Variables: B1=1.10507081 B2=1.44988449 B3=1.10507936 B4=1.3348901 B5=1.09774199 B6=1.09764063 B7=1.33489635 B8=1.09763119 B9=1.09774672 A1=114.57552441 A2=114.57589469 A3=125.42420974 A4=123.03357453 A5=121.9739012 A6=125.42176339 A7=121.97481913 A8=123.02926756 D1=13.15653881 D2=-166.41951452 D3=0.03912697 D4=179.81735192 D5=14.03619732 D6=179.78463309 D7=0.04062841 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C4H6|PCUSER|15-Feb-2011|0||# opt am1 geom=c onnectivity||Cis butadiene AM1 semi-empirical optimisation||0,1|C,0.00 78661017,0.067207582,-0.0810415071|H,0.1125065946,0.2396499228,1.00546 45862|C,1.2633307451,-0.0342839663,-0.7991452785|H,2.1528436162,-0.155 804034,-0.1547850375|C,1.4021283205,0.0162592896,-2.1258374821|H,0.554 5639077,0.1433811876,-2.811776299|H,2.3834349743,-0.0638468982,-2.6110 541362|C,-1.2060207303,-0.0390104193,-0.6261513721|H,-2.1216991689,0.0 439601062,-0.0266156172|H,-1.3674191594,-0.2184062863,-1.6970461068||V ersion=IA32W-G03RevE.01|State=1-A|HF=0.0487896|RMSD=0.000e+000|RMSF=1. 675e-005|Thermal=0.|Dipole=-0.0069673,-0.0006572,-0.0120859|PG=C01 [X( C4H6)]||@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 21:30:12 2011.