Entering Link 1 = C:\G09W\l1.exe PID= 5100. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 29-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\xt810\Desktop\project\AM1_opt_cisbutdiene.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- AM1_opt_cisbutadiene -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.82709 1.78263 -0.34986 H -2.32773 2.53674 -0.92158 H -3.88733 1.82909 -0.21335 C -2.11671 0.76868 0.20136 H -1.05647 0.72222 0.06485 C -2.83541 -0.31667 1.02421 H -2.27453 -1.11723 1.45943 C -4.17825 -0.25782 1.19711 H -4.67761 -1.01193 1.76883 H -4.73913 0.54274 0.76189 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) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 120.0 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.0 estimate D2E/DX2 ! ! A11 A(6,8,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,8,10) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.0001 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.9998 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -0.0001 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 180.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 0.0002 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.827087 1.782630 -0.349857 2 1 0 -2.327728 2.536736 -0.921577 3 1 0 -3.887326 1.829088 -0.213349 4 6 0 -2.116708 0.768682 0.201360 5 1 0 -1.056469 0.722223 0.064851 6 6 0 -2.835412 -0.316665 1.024213 7 1 0 -2.274531 -1.117229 1.459427 8 6 0 -4.178249 -0.257823 1.197106 9 1 0 -4.677608 -1.011929 1.768828 10 1 0 -4.739130 0.542739 0.761890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 3.462370 4.361590 3.752342 2.272510 2.610000 8 C 2.895200 3.965200 2.535590 2.509019 3.462370 9 H 3.965200 5.035200 3.553160 3.490808 4.361590 10 H 2.535590 3.553160 1.825200 2.691159 3.752342 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.105120 0.000000 9 H 2.105120 2.425200 1.070000 0.000000 10 H 2.105120 3.052261 1.070000 1.853294 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447600 -0.547698 0.000000 2 1 0 2.517600 -0.547698 -0.000002 3 1 0 0.912600 -1.474345 0.000000 4 6 0 0.770000 0.625940 0.000001 5 1 0 1.305000 1.552587 0.000001 6 6 0 -0.770000 0.625940 0.000000 7 1 0 -1.305000 1.552587 0.000000 8 6 0 -1.447600 -0.547698 0.000000 9 1 0 -2.517600 -0.547698 0.000000 10 1 0 -0.912600 -1.474345 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204518 6.1325016 4.6432668 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1021267640 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.635356569119E-01 A.U. after 11 cycles Convg = 0.3232D-08 -V/T = 1.0047 ********************************************************************** 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 -- -1.31388 -1.12239 -0.87859 -0.71345 -0.62594 Alpha occ. eigenvalues -- -0.54526 -0.51585 -0.45695 -0.44344 -0.42844 Alpha occ. eigenvalues -- -0.34550 Alpha virt. eigenvalues -- 0.01875 0.07538 0.13920 0.15423 0.16409 Alpha virt. eigenvalues -- 0.17266 0.18747 0.19458 0.20378 0.20880 Alpha virt. eigenvalues -- 0.21778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.218153 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.885508 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.884894 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138881 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872564 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138881 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.872564 0.000000 0.000000 0.000000 8 C 0.000000 4.218153 0.000000 0.000000 9 H 0.000000 0.000000 0.885508 0.000000 10 H 0.000000 0.000000 0.000000 0.884894 Mulliken atomic charges: 1 1 C -0.218153 2 H 0.114492 3 H 0.115106 4 C -0.138881 5 H 0.127436 6 C -0.138881 7 H 0.127436 8 C -0.218153 9 H 0.114492 10 H 0.115106 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011444 4 C -0.011444 6 C -0.011444 8 C 0.011444 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0038 Z= 0.0000 Tot= 0.0038 N-N= 7.010212676404D+01 E-N=-1.119049541978D+02 KE=-1.339283482336D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028647245 -0.037345409 0.019911563 2 1 0.004830532 0.015608434 -0.010967011 3 1 -0.018248789 0.009520335 -0.003353026 4 6 -0.061277271 -0.022084376 0.024086798 5 1 0.018055630 -0.007971956 0.002370908 6 6 -0.008044697 0.058304575 -0.036859987 7 1 0.016617146 -0.010144273 0.004017903 8 6 0.050665395 -0.004094904 -0.005297586 9 1 -0.013010682 -0.011334364 0.009459746 10 1 -0.018234509 0.009541938 -0.003369307 ------------------------------------------------------------------- Cartesian Forces: Max 0.061277271 RMS 0.024016554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059981214 RMS 0.016348077 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-2.86228090D-02 EMin= 2.36824162D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.949 Iteration 1 RMS(Cart)= 0.12637617 RMS(Int)= 0.00625365 Iteration 2 RMS(Cart)= 0.00876064 RMS(Int)= 0.00003017 Iteration 3 RMS(Cart)= 0.00004869 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01911 0.00000 0.04526 0.04526 2.06726 R2 2.02201 0.01807 0.00000 0.04278 0.04278 2.06479 R3 2.56096 -0.01940 0.00000 -0.03242 -0.03242 2.52854 R4 2.02201 0.01793 0.00000 0.04246 0.04246 2.06447 R5 2.91018 -0.05998 0.00000 -0.18144 -0.18144 2.72874 R6 2.02201 0.01793 0.00000 0.04246 0.04246 2.06447 R7 2.56096 -0.01940 0.00000 -0.03242 -0.03242 2.52854 R8 2.02201 0.01911 0.00000 0.04526 0.04526 2.06726 R9 2.02201 0.01807 0.00000 0.04278 0.04278 2.06479 A1 2.09440 -0.01017 0.00000 -0.05118 -0.05118 2.04321 A2 2.09440 -0.00072 0.00000 -0.00360 -0.00360 2.09079 A3 2.09440 0.01089 0.00000 0.05479 0.05479 2.14918 A4 2.09440 -0.00322 0.00000 -0.00177 -0.00177 2.09262 A5 2.09440 0.02378 0.00000 0.09080 0.09080 2.18520 A6 2.09440 -0.02056 0.00000 -0.08903 -0.08903 2.00537 A7 2.09440 -0.02056 0.00000 -0.08903 -0.08903 2.00537 A8 2.09440 0.02378 0.00000 0.09080 0.09080 2.18520 A9 2.09440 -0.00322 0.00000 -0.00177 -0.00177 2.09262 A10 2.09440 -0.00072 0.00000 -0.00360 -0.00360 2.09079 A11 2.09440 0.01089 0.00000 0.05479 0.05479 2.14918 A12 2.09440 -0.01017 0.00000 -0.05118 -0.05118 2.04321 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.059981 0.000450 NO RMS Force 0.016348 0.000300 NO Maximum Displacement 0.298924 0.001800 NO RMS Displacement 0.130858 0.001200 NO Predicted change in Energy=-1.556256D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.791390 1.807362 -0.371648 2 1 0 -2.192927 2.527784 -0.936942 3 1 0 -3.867868 1.987272 -0.319850 4 6 0 -2.194996 0.764048 0.216713 5 1 0 -1.113554 0.635320 0.130665 6 6 0 -2.868892 -0.253633 0.988265 7 1 0 -2.216761 -1.030683 1.393740 8 6 0 -4.185240 -0.297555 1.224187 9 1 0 -4.603301 -1.112234 1.822723 10 1 0 -4.885319 0.450772 0.845040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093949 0.000000 3 H 1.092637 1.865043 0.000000 4 C 1.338043 2.107532 2.140719 0.000000 5 H 2.107400 2.426159 3.101126 1.092470 0.000000 6 C 2.470440 3.449585 2.780427 1.443988 2.146375 7 H 3.391356 4.253861 3.843254 2.146375 2.363893 8 C 2.986667 4.077049 2.775826 2.470440 3.391356 9 H 4.077049 5.164822 3.839065 3.449585 4.253861 10 H 2.775826 3.839065 2.180140 2.780427 3.843254 6 7 8 9 10 6 C 0.000000 7 H 1.092470 0.000000 8 C 1.338043 2.107400 0.000000 9 H 2.107532 2.426159 1.093949 0.000000 10 H 2.140719 3.101126 1.092637 1.865043 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493334 -0.515463 0.000000 2 1 0 2.582411 -0.412343 -0.000001 3 1 0 1.090070 -1.530960 0.000000 4 6 0 0.721994 0.577879 0.000000 5 1 0 1.181947 1.568805 0.000001 6 6 0 -0.721994 0.577879 0.000000 7 1 0 -1.181947 1.568805 0.000000 8 6 0 -1.493334 -0.515463 0.000000 9 1 0 -2.582411 -0.412343 -0.000001 10 1 0 -1.090070 -1.530960 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7044803 5.9677711 4.6325148 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1509404185 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.493878245817E-01 A.U. after 10 cycles Convg = 0.9855D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006067371 -0.004884380 0.002238921 2 1 -0.001408430 0.003932077 -0.002349569 3 1 -0.002157544 0.001720392 -0.000785351 4 6 -0.007749305 0.005214102 -0.002189806 5 1 0.008553650 -0.000990037 -0.000698976 6 6 -0.008895757 0.003482801 -0.000877213 7 1 0.005130349 -0.006159725 0.003220405 8 6 0.007754069 -0.002337234 0.000307780 9 1 -0.004553303 -0.000817137 0.001251040 10 1 -0.002741100 0.000839141 -0.000117230 ------------------------------------------------------------------- Cartesian Forces: Max 0.008895757 RMS 0.004191638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008639015 RMS 0.003002066 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.41D-02 DEPred=-1.56D-02 R= 9.09D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.09D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01514 0.01514 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15409 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16544 0.22000 0.22023 Eigenvalues --- 0.33248 0.35067 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38494 0.53930 0.54305 RFO step: Lambda=-1.09518373D-03 EMin= 2.36824162D-03 Quartic linear search produced a step of 0.02570. Iteration 1 RMS(Cart)= 0.01992406 RMS(Int)= 0.00008432 Iteration 2 RMS(Cart)= 0.00010118 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06726 0.00303 0.00116 0.00879 0.00995 2.07722 R2 2.06479 0.00237 0.00110 0.00695 0.00805 2.07283 R3 2.52854 -0.00012 -0.00083 -0.00059 -0.00143 2.52711 R4 2.06447 0.00864 0.00109 0.02416 0.02525 2.08972 R5 2.72874 0.00708 -0.00466 0.02370 0.01903 2.74778 R6 2.06447 0.00864 0.00109 0.02416 0.02525 2.08972 R7 2.52854 -0.00012 -0.00083 -0.00059 -0.00143 2.52711 R8 2.06726 0.00303 0.00116 0.00879 0.00995 2.07722 R9 2.06479 0.00237 0.00110 0.00695 0.00805 2.07283 A1 2.04321 -0.00367 -0.00132 -0.02366 -0.02498 2.01823 A2 2.09079 0.00400 -0.00009 0.02546 0.02536 2.11616 A3 2.14918 -0.00033 0.00141 -0.00179 -0.00038 2.14880 A4 2.09262 -0.00091 -0.00005 -0.00436 -0.00441 2.08821 A5 2.18520 0.00174 0.00233 0.00882 0.01115 2.19635 A6 2.00537 -0.00084 -0.00229 -0.00446 -0.00675 1.99862 A7 2.00537 -0.00084 -0.00229 -0.00446 -0.00675 1.99862 A8 2.18520 0.00174 0.00233 0.00882 0.01115 2.19635 A9 2.09262 -0.00091 -0.00005 -0.00436 -0.00441 2.08821 A10 2.09079 0.00400 -0.00009 0.02546 0.02536 2.11616 A11 2.14918 -0.00033 0.00141 -0.00179 -0.00038 2.14880 A12 2.04321 -0.00367 -0.00132 -0.02366 -0.02498 2.01823 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.008639 0.000450 NO RMS Force 0.003002 0.000300 NO Maximum Displacement 0.039499 0.001800 NO RMS Displacement 0.019877 0.001200 NO Predicted change in Energy=-5.610425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778915 1.816725 -0.379734 2 1 0 -2.190543 2.548686 -0.950987 3 1 0 -3.858216 2.007057 -0.334306 4 6 0 -2.196104 0.769404 0.213386 5 1 0 -1.101870 0.632901 0.130408 6 6 0 -2.874700 -0.255376 0.990319 7 1 0 -2.208703 -1.038579 1.397635 8 6 0 -4.188390 -0.311790 1.233991 9 1 0 -4.622710 -1.124242 1.833629 10 1 0 -4.900096 0.433665 0.858553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099217 0.000000 3 H 1.096897 1.858706 0.000000 4 C 1.337289 2.126414 2.143448 0.000000 5 H 2.115222 2.454558 3.114757 1.105833 0.000000 6 C 2.485925 3.478433 2.800096 1.454060 2.161344 7 H 3.411296 4.287753 3.872520 2.161344 2.371664 8 C 3.020150 4.116776 2.818798 2.485925 3.411296 9 H 4.116776 5.211518 3.884511 3.478433 4.287753 10 H 2.818798 3.884511 2.232485 2.800096 3.872520 6 7 8 9 10 6 C 0.000000 7 H 1.105833 0.000000 8 C 1.337289 2.115222 0.000000 9 H 2.126414 2.454558 1.099217 0.000000 10 H 2.143448 3.114757 1.096897 1.858706 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510075 -0.510591 0.000000 2 1 0 2.605759 -0.422534 0.000000 3 1 0 1.116243 -1.534348 0.000000 4 6 0 0.727030 0.573466 0.000000 5 1 0 1.185832 1.579631 0.000001 6 6 0 -0.727030 0.573466 0.000000 7 1 0 -1.185832 1.579631 -0.000001 8 6 0 -1.510075 -0.510591 0.000000 9 1 0 -2.605759 -0.422534 0.000000 10 1 0 -1.116243 -1.534348 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8198343 5.8462013 4.5644933 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9308057398 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.488720674837E-01 A.U. after 9 cycles Convg = 0.7274D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002637893 -0.003014414 0.001555940 2 1 -0.001430114 -0.000139808 0.000316529 3 1 0.000004870 0.000360586 -0.000236553 4 6 -0.003230424 -0.000945281 0.001126619 5 1 -0.000590598 -0.000200107 0.000223827 6 6 -0.000639556 0.002967302 -0.001839716 7 1 -0.000090071 0.000555761 -0.000349234 8 6 0.004247756 -0.000583276 -0.000287187 9 1 -0.000557329 0.001178224 -0.000682742 10 1 -0.000352427 -0.000178986 0.000172517 ------------------------------------------------------------------- Cartesian Forces: Max 0.004247756 RMS 0.001502320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005589085 RMS 0.001427872 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.16D-04 DEPred=-5.61D-04 R= 9.19D-01 SS= 1.41D+00 RLast= 6.99D-02 DXNew= 8.4853D-01 2.0963D-01 Trust test= 9.19D-01 RLast= 6.99D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01515 0.01515 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11517 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16524 0.22000 0.24217 Eigenvalues --- 0.31171 0.36992 0.37230 0.37230 0.37230 Eigenvalues --- 0.37825 0.42626 0.53930 0.61155 RFO step: Lambda=-1.84523037D-04 EMin= 2.36824162D-03 Quartic linear search produced a step of -0.06278. Iteration 1 RMS(Cart)= 0.01199576 RMS(Int)= 0.00006181 Iteration 2 RMS(Cart)= 0.00005999 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07722 -0.00102 -0.00062 -0.00022 -0.00084 2.07638 R2 2.07283 0.00005 -0.00051 0.00209 0.00158 2.07441 R3 2.52711 -0.00344 0.00009 -0.00649 -0.00640 2.52071 R4 2.08972 -0.00058 -0.00159 0.00490 0.00331 2.09303 R5 2.74778 -0.00559 -0.00119 -0.01345 -0.01464 2.73313 R6 2.08972 -0.00058 -0.00159 0.00490 0.00331 2.09303 R7 2.52711 -0.00344 0.00009 -0.00649 -0.00640 2.52071 R8 2.07722 -0.00102 -0.00062 -0.00022 -0.00084 2.07638 R9 2.07283 0.00005 -0.00051 0.00209 0.00158 2.07441 A1 2.01823 -0.00103 0.00157 -0.01232 -0.01075 2.00748 A2 2.11616 0.00117 -0.00159 0.01360 0.01200 2.12816 A3 2.14880 -0.00014 0.00002 -0.00128 -0.00126 2.14754 A4 2.08821 0.00094 0.00028 0.00348 0.00376 2.09197 A5 2.19635 -0.00119 -0.00070 -0.00277 -0.00347 2.19288 A6 1.99862 0.00025 0.00042 -0.00071 -0.00029 1.99833 A7 1.99862 0.00025 0.00042 -0.00071 -0.00029 1.99833 A8 2.19635 -0.00119 -0.00070 -0.00277 -0.00347 2.19288 A9 2.08821 0.00094 0.00028 0.00348 0.00376 2.09197 A10 2.11616 0.00117 -0.00159 0.01360 0.01200 2.12816 A11 2.14880 -0.00014 0.00002 -0.00128 -0.00126 2.14754 A12 2.01823 -0.00103 0.00157 -0.01232 -0.01075 2.00748 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005589 0.000450 NO RMS Force 0.001428 0.000300 NO Maximum Displacement 0.031160 0.001800 NO RMS Displacement 0.012013 0.001200 NO Predicted change in Energy=-9.505957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.780907 1.808647 -0.374139 2 1 0 -2.207032 2.548929 -0.948550 3 1 0 -3.861649 1.994858 -0.325790 4 6 0 -2.195455 0.765390 0.215908 5 1 0 -1.099507 0.628405 0.132976 6 6 0 -2.870435 -0.253929 0.988701 7 1 0 -2.203131 -1.038230 1.396529 8 6 0 -4.181410 -0.306318 1.229314 9 1 0 -4.630961 -1.111558 1.826634 10 1 0 -4.889762 0.442258 0.851309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098771 0.000000 3 H 1.097733 1.852723 0.000000 4 C 1.333902 2.130049 2.140382 0.000000 5 H 2.115949 2.466723 3.115621 1.107585 0.000000 6 C 2.473776 3.471176 2.787013 1.446313 2.155682 7 H 3.402028 4.285687 3.862213 2.155682 2.364788 8 C 3.000924 4.098011 2.795713 2.473776 3.402028 9 H 4.098011 5.193866 3.856759 3.471176 4.285687 10 H 2.795713 3.856759 2.202985 2.787013 3.862213 6 7 8 9 10 6 C 0.000000 7 H 1.107585 0.000000 8 C 1.333902 2.115949 0.000000 9 H 2.130049 2.466723 1.098771 0.000000 10 H 2.140382 3.115621 1.097733 1.852723 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500462 -0.509627 0.000000 2 1 0 2.596933 -0.438562 0.000000 3 1 0 1.101493 -1.532290 0.000000 4 6 0 0.723156 0.574389 0.000000 5 1 0 1.182394 1.582280 0.000000 6 6 0 -0.723156 0.574389 0.000000 7 1 0 -1.182394 1.582280 0.000000 8 6 0 -1.500462 -0.509627 0.000000 9 1 0 -2.596933 -0.438562 0.000000 10 1 0 -1.101493 -1.532290 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7914517 5.9149183 4.6048841 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0372546652 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.488204752337E-01 A.U. after 9 cycles Convg = 0.4678D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000273132 0.001894126 -0.001195593 2 1 -0.000446132 -0.000439096 0.000357348 3 1 0.000048742 0.000214186 -0.000147736 4 6 0.003592866 0.000423956 -0.000842757 5 1 -0.001335788 0.000302761 0.000012273 6 6 0.001328623 -0.002995384 0.001749599 7 1 -0.000946959 0.000889951 -0.000432897 8 6 -0.001996424 -0.000708303 0.000777404 9 1 0.000215269 0.000559720 -0.000399888 10 1 -0.000187065 -0.000141916 0.000122246 ------------------------------------------------------------------- Cartesian Forces: Max 0.003592866 RMS 0.001193208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003399587 RMS 0.000886321 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.16D-05 DEPred=-9.51D-05 R= 5.43D-01 SS= 1.41D+00 RLast= 3.00D-02 DXNew= 8.4853D-01 8.9976D-02 Trust test= 5.43D-01 RLast= 3.00D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01518 0.01518 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10209 0.16000 0.16000 Eigenvalues --- 0.16000 0.16115 0.16495 0.22000 0.23309 Eigenvalues --- 0.36373 0.37230 0.37230 0.37230 0.37354 Eigenvalues --- 0.40396 0.42630 0.53930 0.75446 RFO step: Lambda=-1.57721728D-05 EMin= 2.36824162D-03 Quartic linear search produced a step of -0.31328. Iteration 1 RMS(Cart)= 0.00360077 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07638 -0.00072 0.00026 -0.00205 -0.00179 2.07459 R2 2.07441 -0.00002 -0.00049 0.00021 -0.00029 2.07413 R3 2.52071 0.00204 0.00201 0.00013 0.00213 2.52284 R4 2.09303 -0.00136 -0.00104 -0.00241 -0.00345 2.08958 R5 2.73313 0.00340 0.00459 0.00105 0.00564 2.73877 R6 2.09303 -0.00136 -0.00104 -0.00241 -0.00345 2.08958 R7 2.52071 0.00204 0.00201 0.00013 0.00213 2.52284 R8 2.07638 -0.00072 0.00026 -0.00205 -0.00179 2.07459 R9 2.07441 -0.00002 -0.00049 0.00021 -0.00029 2.07413 A1 2.00748 -0.00024 0.00337 -0.00403 -0.00066 2.00682 A2 2.12816 -0.00006 -0.00376 0.00304 -0.00072 2.12744 A3 2.14754 0.00031 0.00039 0.00098 0.00138 2.14892 A4 2.09197 -0.00045 -0.00118 0.00016 -0.00102 2.09096 A5 2.19288 0.00056 0.00109 -0.00001 0.00107 2.19396 A6 1.99833 -0.00011 0.00009 -0.00015 -0.00006 1.99827 A7 1.99833 -0.00011 0.00009 -0.00015 -0.00006 1.99827 A8 2.19288 0.00056 0.00109 -0.00001 0.00107 2.19396 A9 2.09197 -0.00045 -0.00118 0.00016 -0.00102 2.09096 A10 2.12816 -0.00006 -0.00376 0.00304 -0.00072 2.12744 A11 2.14754 0.00031 0.00039 0.00098 0.00138 2.14892 A12 2.00748 -0.00024 0.00337 -0.00403 -0.00066 2.00682 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003400 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.008476 0.001800 NO RMS Displacement 0.003601 0.001200 NO Predicted change in Energy=-2.167326D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.779289 1.810945 -0.375896 2 1 0 -2.204253 2.549602 -0.949428 3 1 0 -3.859565 1.999344 -0.329051 4 6 0 -2.194616 0.766367 0.215138 5 1 0 -1.100480 0.629555 0.132378 6 6 0 -2.870989 -0.255055 0.989525 7 1 0 -2.204735 -1.038033 1.396652 8 6 0 -4.182885 -0.308691 1.231098 9 1 0 -4.630273 -1.114043 1.828150 10 1 0 -4.893163 0.438460 0.854327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097825 0.000000 3 H 1.097581 1.851407 0.000000 4 C 1.335031 2.129844 2.142062 0.000000 5 H 2.114811 2.464792 3.114770 1.105758 0.000000 6 C 2.478132 3.474216 2.792533 1.449296 2.156835 7 H 3.404220 4.286632 3.865510 2.156835 2.366140 8 C 3.007552 4.103598 2.804572 2.478132 3.404220 9 H 4.103598 5.198347 3.865318 3.474216 4.286632 10 H 2.804572 3.865318 2.214738 2.792533 3.865510 6 7 8 9 10 6 C 0.000000 7 H 1.105758 0.000000 8 C 1.335031 2.114811 0.000000 9 H 2.129844 2.464792 1.097825 0.000000 10 H 2.142062 3.114770 1.097581 1.851407 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503776 -0.509627 0.000000 2 1 0 2.599173 -0.436662 0.000000 3 1 0 1.107369 -1.533124 0.000000 4 6 0 0.724648 0.574470 0.000000 5 1 0 1.183070 1.580726 0.000000 6 6 0 -0.724648 0.574470 0.000000 7 1 0 -1.183070 1.580726 0.000000 8 6 0 -1.503776 -0.509627 0.000000 9 1 0 -2.599173 -0.436662 0.000000 10 1 0 -1.107369 -1.533124 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7964930 5.8912254 4.5907569 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0038918232 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487977118986E-01 A.U. after 8 cycles Convg = 0.7592D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011541 -0.000007344 0.000002984 2 1 -0.000070914 -0.000031705 0.000031898 3 1 -0.000027573 0.000037327 -0.000020066 4 6 0.000406065 0.000000970 -0.000064564 5 1 -0.000290239 0.000044363 0.000016678 6 6 0.000196347 -0.000315729 0.000175560 7 1 -0.000184676 0.000203779 -0.000104183 8 6 0.000012833 -0.000005392 0.000001505 9 1 -0.000003260 0.000070461 -0.000045563 10 1 -0.000050125 0.000003270 0.000005750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406065 RMS 0.000133003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000293926 RMS 0.000089330 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.28D-05 DEPred=-2.17D-05 R= 1.05D+00 SS= 1.41D+00 RLast= 9.02D-03 DXNew= 8.4853D-01 2.7057D-02 Trust test= 1.05D+00 RLast= 9.02D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10115 0.16000 0.16000 Eigenvalues --- 0.16000 0.16060 0.16650 0.22000 0.24622 Eigenvalues --- 0.35882 0.36929 0.37230 0.37230 0.37230 Eigenvalues --- 0.37566 0.43031 0.53930 0.76858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.95894336D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05935 -0.05935 Iteration 1 RMS(Cart)= 0.00088900 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07459 -0.00008 -0.00011 -0.00015 -0.00025 2.07433 R2 2.07413 0.00003 -0.00002 0.00012 0.00011 2.07424 R3 2.52284 0.00003 0.00013 -0.00005 0.00008 2.52292 R4 2.08958 -0.00029 -0.00020 -0.00067 -0.00088 2.08870 R5 2.73877 0.00006 0.00033 -0.00002 0.00032 2.73909 R6 2.08958 -0.00029 -0.00020 -0.00067 -0.00088 2.08870 R7 2.52284 0.00003 0.00013 -0.00005 0.00008 2.52292 R8 2.07459 -0.00008 -0.00011 -0.00015 -0.00025 2.07433 R9 2.07413 0.00003 -0.00002 0.00012 0.00011 2.07424 A1 2.00682 -0.00005 -0.00004 -0.00045 -0.00049 2.00633 A2 2.12744 0.00003 -0.00004 0.00031 0.00027 2.12771 A3 2.14892 0.00003 0.00008 0.00014 0.00022 2.14914 A4 2.09096 0.00006 -0.00006 0.00035 0.00029 2.09124 A5 2.19396 -0.00014 0.00006 -0.00075 -0.00068 2.19327 A6 1.99827 0.00008 0.00000 0.00040 0.00040 1.99867 A7 1.99827 0.00008 0.00000 0.00040 0.00040 1.99867 A8 2.19396 -0.00014 0.00006 -0.00075 -0.00068 2.19327 A9 2.09096 0.00006 -0.00006 0.00035 0.00029 2.09124 A10 2.12744 0.00003 -0.00004 0.00031 0.00027 2.12771 A11 2.14892 0.00003 0.00008 0.00014 0.00022 2.14914 A12 2.00682 -0.00005 -0.00004 -0.00045 -0.00049 2.00633 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.002223 0.001800 NO RMS Displacement 0.000889 0.001200 YES Predicted change in Energy=-4.807169D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.779514 1.810463 -0.375545 2 1 0 -2.205430 2.549555 -0.949212 3 1 0 -3.859906 1.998456 -0.328416 4 6 0 -2.194014 0.766132 0.215196 5 1 0 -1.100310 0.629741 0.132229 6 6 0 -2.870465 -0.255408 0.989673 7 1 0 -2.204836 -1.038255 1.396814 8 6 0 -4.182521 -0.308282 1.230773 9 1 0 -4.630799 -1.113107 1.827621 10 1 0 -4.892455 0.439156 0.853760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097690 0.000000 3 H 1.097638 1.851051 0.000000 4 C 1.335071 2.129925 2.142274 0.000000 5 H 2.114632 2.465054 3.114634 1.105294 0.000000 6 C 2.477886 3.474100 2.792179 1.449464 2.156884 7 H 3.403925 4.286750 3.864879 2.156884 2.366720 8 C 3.006288 4.102251 2.802890 2.477886 3.403925 9 H 4.102251 5.196953 3.863237 3.474100 4.286750 10 H 2.802890 3.863237 2.212491 2.792179 3.864879 6 7 8 9 10 6 C 0.000000 7 H 1.105294 0.000000 8 C 1.335071 2.114632 0.000000 9 H 2.129925 2.465054 1.097690 0.000000 10 H 2.142274 3.114634 1.097638 1.851051 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503144 -0.509788 0.000000 2 1 0 2.598476 -0.437876 0.000000 3 1 0 1.106245 -1.533155 0.000000 4 6 0 0.724732 0.574873 0.000000 5 1 0 1.183360 1.580524 0.000000 6 6 0 -0.724732 0.574873 0.000000 7 1 0 -1.183360 1.580524 0.000000 8 6 0 -1.503144 -0.509788 0.000000 9 1 0 -2.598476 -0.437876 0.000000 10 1 0 -1.106245 -1.533155 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827828 5.8949108 4.5923254 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0073641342 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487971853443E-01 A.U. after 8 cycles Convg = 0.2334D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027872 -0.000029823 0.000023893 2 1 0.000007981 0.000014454 -0.000010714 3 1 0.000001569 0.000005940 -0.000004135 4 6 0.000036576 0.000010278 -0.000012458 5 1 -0.000016921 0.000001164 0.000001895 6 6 0.000007666 -0.000033387 0.000020620 7 1 -0.000009371 0.000012569 -0.000006745 8 6 0.000015802 0.000036130 -0.000026115 9 1 -0.000010346 -0.000013221 0.000010273 10 1 -0.000005084 -0.000004105 0.000003487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036576 RMS 0.000017453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030097 RMS 0.000011462 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.27D-07 DEPred=-4.81D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.99D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10174 0.15818 0.16000 Eigenvalues --- 0.16000 0.16000 0.16365 0.22000 0.22678 Eigenvalues --- 0.35749 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.39121 0.43319 0.53930 0.76611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.99381361D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12486 -0.13201 0.00715 Iteration 1 RMS(Cart)= 0.00016184 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07433 0.00002 -0.00002 0.00007 0.00005 2.07438 R2 2.07424 0.00000 0.00002 -0.00001 0.00000 2.07424 R3 2.52292 0.00000 -0.00001 0.00001 0.00000 2.52292 R4 2.08870 -0.00002 -0.00008 0.00001 -0.00007 2.08863 R5 2.73909 0.00000 0.00000 0.00004 0.00004 2.73913 R6 2.08870 -0.00002 -0.00008 0.00001 -0.00007 2.08863 R7 2.52292 0.00000 -0.00001 0.00001 0.00000 2.52292 R8 2.07433 0.00002 -0.00002 0.00007 0.00005 2.07438 R9 2.07424 0.00000 0.00002 -0.00001 0.00000 2.07424 A1 2.00633 -0.00001 -0.00006 -0.00001 -0.00007 2.00626 A2 2.12771 0.00000 0.00004 -0.00004 0.00000 2.12771 A3 2.14914 0.00001 0.00002 0.00006 0.00007 2.14921 A4 2.09124 0.00002 0.00004 0.00004 0.00008 2.09132 A5 2.19327 -0.00003 -0.00009 -0.00005 -0.00014 2.19313 A6 1.99867 0.00001 0.00005 0.00001 0.00006 1.99873 A7 1.99867 0.00001 0.00005 0.00001 0.00006 1.99873 A8 2.19327 -0.00003 -0.00009 -0.00005 -0.00014 2.19313 A9 2.09124 0.00002 0.00004 0.00004 0.00008 2.09132 A10 2.12771 0.00000 0.00004 -0.00004 0.00000 2.12771 A11 2.14914 0.00001 0.00002 0.00006 0.00007 2.14921 A12 2.00633 -0.00001 -0.00006 -0.00001 -0.00007 2.00626 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000360 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-9.691168D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0976 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3351 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1053 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4495 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1053 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3351 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9544 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.909 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.1366 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8193 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.6653 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5154 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.5154 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.6653 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8193 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.909 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.1366 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9544 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.779514 1.810463 -0.375545 2 1 0 -2.205430 2.549555 -0.949212 3 1 0 -3.859906 1.998456 -0.328416 4 6 0 -2.194014 0.766132 0.215196 5 1 0 -1.100310 0.629741 0.132229 6 6 0 -2.870465 -0.255408 0.989673 7 1 0 -2.204836 -1.038255 1.396814 8 6 0 -4.182521 -0.308282 1.230773 9 1 0 -4.630799 -1.113107 1.827621 10 1 0 -4.892455 0.439156 0.853760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097690 0.000000 3 H 1.097638 1.851051 0.000000 4 C 1.335071 2.129925 2.142274 0.000000 5 H 2.114632 2.465054 3.114634 1.105294 0.000000 6 C 2.477886 3.474100 2.792179 1.449464 2.156884 7 H 3.403925 4.286750 3.864879 2.156884 2.366720 8 C 3.006288 4.102251 2.802890 2.477886 3.403925 9 H 4.102251 5.196953 3.863237 3.474100 4.286750 10 H 2.802890 3.863237 2.212491 2.792179 3.864879 6 7 8 9 10 6 C 0.000000 7 H 1.105294 0.000000 8 C 1.335071 2.114632 0.000000 9 H 2.129925 2.465054 1.097690 0.000000 10 H 2.142274 3.114634 1.097638 1.851051 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503144 -0.509788 0.000000 2 1 0 2.598476 -0.437876 0.000000 3 1 0 1.106245 -1.533155 0.000000 4 6 0 0.724732 0.574873 0.000000 5 1 0 1.183360 1.580524 0.000000 6 6 0 -0.724732 0.574873 0.000000 7 1 0 -1.183360 1.580524 0.000000 8 6 0 -1.503144 -0.509788 0.000000 9 1 0 -2.598476 -0.437876 0.000000 10 1 0 -1.106245 -1.533155 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827828 5.8949108 4.5923254 ********************************************************************** 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 -- -1.32733 -1.12531 -0.88834 -0.70104 -0.61967 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44831 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08501 0.14489 0.14520 0.15733 Alpha virt. eigenvalues -- 0.16931 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207979 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.887322 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.888025 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136325 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880349 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136325 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.880349 0.000000 0.000000 0.000000 8 C 0.000000 4.207979 0.000000 0.000000 9 H 0.000000 0.000000 0.887322 0.000000 10 H 0.000000 0.000000 0.000000 0.888025 Mulliken atomic charges: 1 1 C -0.207979 2 H 0.112678 3 H 0.111975 4 C -0.136325 5 H 0.119651 6 C -0.136325 7 H 0.119651 8 C -0.207979 9 H 0.112678 10 H 0.111975 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016674 4 C -0.016674 6 C -0.016674 8 C 0.016674 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0414 Z= 0.0000 Tot= 0.0414 N-N= 7.000736413417D+01 E-N=-1.117213006919D+02 KE=-1.339903652538D+01 1|1|UNPC-CHWS-LAP89|FOpt|RAM1|ZDO|C4H6|XT810|29-Oct-2012|0||# opt am1 geom=connectivity||AM1_opt_cisbutadiene||0,1|C,-2.7795142447,1.8104633 267,-0.3755454052|H,-2.2054297245,2.5495554943,-0.9492123828|H,-3.8599 060636,1.9984562968,-0.3284163576|C,-2.1940137284,0.7661316049,0.21519 63342|H,-1.100310023,0.629740661,0.1322287869|C,-2.8704647074,-0.25540 84489,0.9896733266|H,-2.2048356851,-1.0382547259,1.3968141007|C,-4.182 5206118,-0.3082820049,1.2307730842|H,-4.6307985602,-1.1131069423,1.827 6212816|H,-4.892454801,0.4391560393,0.8537600827||Version=EM64W-G09Rev C.01|State=1-A|HF=0.0487972|RMSD=2.334e-009|RMSF=1.745e-005|Dipole=-0. 0142548,0.0074481,-0.0026265|PG=C01 [X(C4H6)]||@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 12:44:57 2012.