Entering Link 1 = C:\G09W\l1.exe PID= 4908. 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. 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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 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 15-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlab\mod_3\diels\optimisation_butadiene_ckaye.chk --------- # opt am1 --------- 1/14=-1,18=20,19=15,26=1,38=1/1,3; 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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.1637 -0.22555 -1.44282 C 1.55886 -0.22555 -1.44282 C 0.16392 2.19063 -1.4445 C -0.53368 0.98243 -1.4435 H -0.38606 -1.17787 -1.44237 H -1.63328 0.98261 -1.44368 H 1.23392 2.1906 -1.4445 H -0.37105 3.11729 -1.44526 H 2.09386 0.7011 -1.44282 H 2.09386 -1.1522 -1.44282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,4) 1.3948 estimate D2E/DX2 ! ! R3 R(1,5) 1.0996 estimate D2E/DX2 ! ! R4 R(2,9) 1.07 estimate D2E/DX2 ! ! R5 R(2,10) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.3951 estimate D2E/DX2 ! ! R7 R(3,7) 1.07 estimate D2E/DX2 ! ! R8 R(3,8) 1.07 estimate D2E/DX2 ! ! R9 R(4,6) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.9972 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,9) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,10) 120.0 estimate D2E/DX2 ! ! A6 A(9,2,10) 120.0 estimate D2E/DX2 ! ! A7 A(4,3,7) 120.0 estimate D2E/DX2 ! ! A8 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,3,8) 120.0 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.0 estimate D2E/DX2 ! ! A11 A(1,4,6) 120.008 estimate D2E/DX2 ! ! A12 A(3,4,6) 119.992 estimate D2E/DX2 ! ! D1 D(4,1,2,9) 0.0323 estimate D2E/DX2 ! ! D2 D(4,1,2,10) -179.9677 estimate D2E/DX2 ! ! D3 D(5,1,2,9) -179.9729 estimate D2E/DX2 ! ! D4 D(5,1,2,10) 0.0271 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,4,6) 179.9892 estimate D2E/DX2 ! ! D7 D(5,1,4,3) -179.9798 estimate D2E/DX2 ! ! D8 D(5,1,4,6) -0.0056 estimate D2E/DX2 ! ! D9 D(7,3,4,1) -0.0149 estimate D2E/DX2 ! ! D10 D(7,3,4,6) -179.9892 estimate D2E/DX2 ! ! D11 D(8,3,4,1) 179.9851 estimate D2E/DX2 ! ! D12 D(8,3,4,6) 0.0108 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 0.163704 -0.225550 -1.442820 2 6 0 1.558864 -0.225550 -1.442820 3 6 0 0.163923 2.190632 -1.444498 4 6 0 -0.533678 0.982426 -1.443502 5 1 0 -0.386055 -1.177867 -1.442370 6 1 0 -1.633282 0.982609 -1.443682 7 1 0 1.233923 2.190604 -1.444498 8 1 0 -0.371053 3.117293 -1.445261 9 1 0 2.093864 0.701097 -1.442820 10 1 0 2.093864 -1.152197 -1.442820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416183 2.789946 0.000000 4 C 1.394829 2.416183 1.395138 0.000000 5 H 1.099610 2.165553 3.413102 2.165331 0.000000 6 H 2.165365 3.413128 2.165471 1.099604 2.494641 7 H 2.642569 2.437906 1.070000 2.141053 3.737770 8 H 3.385346 3.859946 1.070000 2.141053 4.295187 9 H 2.141073 1.070000 2.437907 2.642560 3.111351 10 H 2.141073 1.070000 3.859946 3.385350 2.480052 6 7 8 9 10 6 H 0.000000 7 H 3.111289 0.000000 8 H 2.479940 1.853294 0.000000 9 H 3.737762 1.719922 3.451640 0.000000 10 H 4.295232 3.451640 4.929946 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 0.697414 0.642702 -0.000015 2 6 0 1.394979 -0.565551 -0.000021 3 6 0 -1.394967 -0.565553 0.000078 4 6 0 -0.697415 0.642682 -0.000123 5 1 0 1.247277 1.594959 0.000162 6 1 0 -1.247364 1.594882 0.000062 7 1 0 -0.859954 -1.492193 0.000073 8 1 0 -2.464967 -0.565568 0.000236 9 1 0 0.859967 -1.492191 -0.000631 10 1 0 2.464979 -0.565564 0.000585 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1567358 6.7160036 4.9025845 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 70.6063709606 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) = 0.669791543160E-01 A.U. after 12 cycles Convg = 0.3131D-08 -V/T = 1.0050 ********************************************************************** 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 -- -1.33670 -1.08906 -0.90898 -0.70137 -0.62710 Alpha occ. eigenvalues -- -0.55297 -0.50149 -0.45759 -0.44775 -0.43780 Alpha occ. eigenvalues -- -0.32669 Alpha virt. eigenvalues -- 0.00371 0.07987 0.14921 0.15877 0.16158 Alpha virt. eigenvalues -- 0.16904 0.18851 0.18914 0.20044 0.21126 Alpha virt. eigenvalues -- 0.21705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.143110 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.214583 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.214587 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143114 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872403 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872408 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 7 H 0.883206 0.000000 0.000000 0.000000 8 H 0.000000 0.886694 0.000000 0.000000 9 H 0.000000 0.000000 0.883203 0.000000 10 H 0.000000 0.000000 0.000000 0.886693 Mulliken atomic charges: 1 1 C -0.143110 2 C -0.214583 3 C -0.214587 4 C -0.143114 5 H 0.127597 6 H 0.127592 7 H 0.116794 8 H 0.113306 9 H 0.116797 10 H 0.113307 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015513 2 C 0.015521 3 C 0.015514 4 C -0.015522 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= -0.0336 Z= 0.0003 Tot= 0.0336 N-N= 7.060637096056D+01 E-N=-1.129016506009D+02 KE=-1.340213914057D+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 0.085700477 -0.038218671 0.000026602 2 6 -0.080793366 -0.014007330 0.000011169 3 6 -0.052511134 -0.062944640 0.000058533 4 6 0.009746051 0.093318156 -0.000089116 5 1 -0.000475764 0.000166601 -0.000007477 6 1 -0.000100050 -0.000505071 0.000012700 7 1 0.015125751 0.011884254 -0.000010691 8 1 -0.005954627 0.016614385 -0.000010640 9 1 0.017853233 0.007156391 -0.000002483 10 1 0.011409429 -0.013464075 0.000011403 ------------------------------------------------------------------- Cartesian Forces: Max 0.093318156 RMS 0.032871052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067394393 RMS 0.023608106 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 --- 0.02153 0.02153 0.02153 0.02153 0.02155 Eigenvalues --- 0.02155 0.02157 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33725 0.33726 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.46432 0.46436 0.46488 RFO step: Lambda=-5.00176398D-02 EMin= 2.15277965D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.771 Iteration 1 RMS(Cart)= 0.21626819 RMS(Int)= 0.01146108 Iteration 2 RMS(Cart)= 0.01544206 RMS(Int)= 0.00007375 Iteration 3 RMS(Cart)= 0.00014467 RMS(Int)= 0.00000005 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.05153 0.00000 -0.07727 -0.07727 2.55920 R2 2.63584 0.06739 0.00000 0.10094 0.10094 2.73679 R3 2.07796 0.00009 0.00000 0.00019 0.00019 2.07815 R4 2.02201 0.01512 0.00000 0.02762 0.02762 2.04963 R5 2.02201 0.01736 0.00000 0.03171 0.03171 2.05372 R6 2.63643 -0.05150 0.00000 -0.07722 -0.07722 2.55921 R7 2.02201 0.01513 0.00000 0.02762 0.02762 2.04963 R8 2.02201 0.01737 0.00000 0.03171 0.03171 2.05372 R9 2.07795 0.00010 0.00000 0.00020 0.00020 2.07815 A1 2.09437 0.04782 0.00000 0.13659 0.13659 2.23096 A2 2.09435 -0.02340 0.00000 -0.06641 -0.06641 2.02794 A3 2.09447 -0.02443 0.00000 -0.07019 -0.07019 2.02429 A4 2.09440 0.01390 0.00000 0.05103 0.05103 2.14542 A5 2.09440 -0.00376 0.00000 -0.01382 -0.01382 2.08057 A6 2.09440 -0.01013 0.00000 -0.03720 -0.03720 2.05719 A7 2.09440 0.01390 0.00000 0.05103 0.05103 2.14543 A8 2.09440 -0.00376 0.00000 -0.01382 -0.01382 2.08057 A9 2.09440 -0.01013 0.00000 -0.03721 -0.03721 2.05718 A10 2.09440 0.04782 0.00000 0.13658 0.13658 2.23098 A11 2.09453 -0.02443 0.00000 -0.07022 -0.07022 2.02432 A12 2.09426 -0.02339 0.00000 -0.06636 -0.06636 2.02789 D1 0.00056 0.00000 0.00000 -0.00005 -0.00005 0.00051 D2 -3.14103 -0.00001 0.00000 -0.00014 -0.00014 -3.14116 D3 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D4 0.00047 -0.00001 0.00000 -0.00008 -0.00008 0.00039 D5 0.00026 0.00000 0.00000 0.00002 0.00002 0.00028 D6 3.14140 0.00001 0.00000 0.00014 0.00014 3.14155 D7 -3.14124 0.00000 0.00000 -0.00004 -0.00004 -3.14128 D8 -0.00010 0.00001 0.00000 0.00009 0.00009 -0.00001 D9 -0.00026 0.00001 0.00000 0.00007 0.00007 -0.00019 D10 -3.14140 -0.00001 0.00000 -0.00005 -0.00005 -3.14146 D11 3.14133 0.00001 0.00000 0.00009 0.00009 3.14142 D12 0.00019 0.00000 0.00000 -0.00003 -0.00003 0.00016 Item Value Threshold Converged? Maximum Force 0.067394 0.000450 NO RMS Force 0.023608 0.000300 NO Maximum Displacement 0.610502 0.001800 NO RMS Displacement 0.222125 0.001200 NO Predicted change in Energy=-2.595051D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266676 -0.196941 -1.442885 2 6 0 1.608335 -0.381343 -1.442705 3 6 0 0.053754 2.311394 -1.444588 4 6 0 -0.457417 1.057294 -1.443623 5 1 0 -0.348566 -1.108443 -1.442451 6 1 0 -1.554429 0.980317 -1.443688 7 1 0 1.119342 2.513667 -1.444752 8 1 0 -0.624506 3.160544 -1.445213 9 1 0 2.316323 0.440328 -1.442653 10 1 0 2.004559 -1.393321 -1.442528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354273 0.000000 3 C 2.517356 3.109270 0.000000 4 C 1.448245 2.517342 1.354277 0.000000 5 H 1.099709 2.087615 3.443422 2.168471 0.000000 6 H 2.168492 3.443428 2.087587 1.099709 2.411852 7 H 2.841556 2.936018 1.084616 2.146438 3.908254 8 H 3.473747 4.186950 1.086781 2.109878 4.277897 9 H 2.146431 1.084615 2.936002 2.841528 3.082260 10 H 2.109873 1.086781 4.186950 3.473735 2.370306 6 7 8 9 10 6 H 0.000000 7 H 3.082242 0.000000 8 H 2.370264 1.859962 0.000000 9 H 3.908236 2.394056 4.006003 0.000000 10 H 4.277914 4.006017 5.258296 1.859964 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 0.724129 0.562027 -0.000004 2 6 0 1.554633 -0.507701 -0.000008 3 6 0 -1.554637 -0.507696 0.000071 4 6 0 -0.724116 0.562024 -0.000106 5 1 0 1.205914 1.550583 0.000125 6 1 0 -1.205937 1.550563 -0.000036 7 1 0 -1.197039 -1.531667 0.000149 8 1 0 -2.629150 -0.344857 0.000120 9 1 0 1.197017 -1.531664 -0.000562 10 1 0 2.629146 -0.344875 0.000484 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4379795 5.5940460 4.4364062 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 69.7058670339 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) = 0.514087128753E-01 A.U. after 11 cycles Convg = 0.5240D-08 -V/T = 1.0038 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 0.023504130 0.001937302 0.000002647 2 6 -0.034630765 0.008948344 0.000000283 3 6 -0.009564624 -0.034468817 0.000032280 4 6 0.013429511 0.019396178 -0.000029010 5 1 -0.006568411 -0.000785775 -0.000009198 6 1 -0.003965127 -0.005299918 0.000012308 7 1 0.007154004 0.002659871 -0.000001259 8 1 -0.001577362 0.008227448 -0.000005881 9 1 0.005881584 0.004865883 -0.000011933 10 1 0.006337058 -0.005480516 0.000009762 ------------------------------------------------------------------- Cartesian Forces: Max 0.034630765 RMS 0.011570333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023342450 RMS 0.007565173 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= -1.56D-02 DEPred=-2.60D-02 R= 6.00D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 6.00D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02153 0.02153 0.02153 0.02155 Eigenvalues --- 0.02155 0.02157 0.15570 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16317 0.22000 0.31612 Eigenvalues --- 0.33642 0.33726 0.35248 0.37230 0.37230 Eigenvalues --- 0.37238 0.41639 0.46434 0.59136 RFO step: Lambda=-5.31922120D-03 EMin= 2.15277949D-02 Quartic linear search produced a step of -0.01125. Iteration 1 RMS(Cart)= 0.04375943 RMS(Int)= 0.00063339 Iteration 2 RMS(Cart)= 0.00058710 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55920 -0.02334 0.00087 -0.06149 -0.06062 2.49858 R2 2.73679 -0.01095 -0.00114 -0.00681 -0.00795 2.72884 R3 2.07815 0.00433 0.00000 0.01251 0.01250 2.09065 R4 2.04963 0.00753 -0.00031 0.02408 0.02377 2.07340 R5 2.05372 0.00741 -0.00036 0.02444 0.02409 2.07780 R6 2.55921 -0.02334 0.00087 -0.06149 -0.06062 2.49859 R7 2.04963 0.00752 -0.00031 0.02408 0.02377 2.07340 R8 2.05372 0.00741 -0.00036 0.02444 0.02408 2.07780 R9 2.07815 0.00433 0.00000 0.01251 0.01251 2.09066 A1 2.23096 -0.00901 -0.00154 -0.01837 -0.01991 2.21105 A2 2.02794 0.00970 0.00075 0.04055 0.04129 2.06924 A3 2.02429 -0.00070 0.00079 -0.02217 -0.02138 2.00290 A4 2.14542 -0.00092 -0.00057 0.00217 0.00159 2.14701 A5 2.08057 0.00447 0.00016 0.02463 0.02478 2.10535 A6 2.05719 -0.00355 0.00042 -0.02679 -0.02637 2.03082 A7 2.14543 -0.00092 -0.00057 0.00216 0.00159 2.14702 A8 2.08057 0.00447 0.00016 0.02462 0.02478 2.10535 A9 2.05718 -0.00355 0.00042 -0.02679 -0.02637 2.03081 A10 2.23098 -0.00901 -0.00154 -0.01839 -0.01992 2.21105 A11 2.02432 -0.00070 0.00079 -0.02220 -0.02141 2.00290 A12 2.02789 0.00971 0.00075 0.04059 0.04134 2.06923 D1 0.00051 -0.00001 0.00000 -0.00041 -0.00041 0.00010 D2 -3.14116 -0.00001 0.00000 -0.00029 -0.00029 -3.14145 D3 -3.14112 -0.00001 0.00000 -0.00039 -0.00039 -3.14150 D4 0.00039 -0.00001 0.00000 -0.00027 -0.00026 0.00013 D5 0.00028 0.00000 0.00000 -0.00014 -0.00013 0.00015 D6 3.14155 0.00000 0.00000 0.00017 0.00016 -3.14147 D7 -3.14128 0.00000 0.00000 -0.00016 -0.00016 -3.14143 D8 -0.00001 0.00000 0.00000 0.00014 0.00014 0.00013 D9 -0.00019 0.00000 0.00000 0.00012 0.00012 -0.00007 D10 -3.14146 0.00000 0.00000 -0.00017 -0.00017 3.14155 D11 3.14142 0.00000 0.00000 0.00016 0.00016 3.14158 D12 0.00016 0.00000 0.00000 -0.00014 -0.00014 0.00002 Item Value Threshold Converged? Maximum Force 0.023342 0.000450 NO RMS Force 0.007565 0.000300 NO Maximum Displacement 0.113222 0.001800 NO RMS Displacement 0.043913 0.001200 NO Predicted change in Energy=-2.721589D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.264303 -0.195874 -1.442945 2 6 0 1.577506 -0.349792 -1.442719 3 6 0 0.065664 2.268926 -1.444530 4 6 0 -0.457689 1.054716 -1.443736 5 1 0 -0.374104 -1.099418 -1.442508 6 1 0 -1.559391 0.953662 -1.443675 7 1 0 1.147180 2.453753 -1.444611 8 1 0 -0.581475 3.157840 -1.445098 9 1 0 2.278358 0.494390 -1.443035 10 1 0 2.023720 -1.354706 -1.442231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322192 0.000000 3 C 2.472791 3.023798 0.000000 4 C 1.444039 2.472784 1.322197 0.000000 5 H 1.106325 2.090627 3.396931 2.155755 0.000000 6 H 2.155759 3.396928 2.090628 1.106327 2.370663 7 H 2.792847 2.836380 1.097196 2.129063 3.865143 8 H 3.458720 4.118822 1.099526 2.106765 4.262306 9 H 2.129056 1.097196 2.836370 2.792833 3.094476 10 H 2.106760 1.099526 4.118822 3.458714 2.411376 6 7 8 9 10 6 H 0.000000 7 H 3.094479 0.000000 8 H 2.411374 1.866545 0.000000 9 H 3.865133 2.262447 3.908020 0.000000 10 H 4.262306 3.908028 5.210578 1.866547 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 0.722022 0.559399 0.000014 2 6 0 1.511897 -0.500926 -0.000023 3 6 0 -1.511901 -0.500924 0.000036 4 6 0 -0.722016 0.559401 -0.000032 5 1 0 1.185333 1.564038 0.000099 6 1 0 -1.185330 1.564040 -0.000107 7 1 0 -1.131231 -1.529966 0.000077 8 1 0 -2.605290 -0.384917 0.000000 9 1 0 1.131216 -1.529965 -0.000188 10 1 0 2.605287 -0.384928 0.000152 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5319559 5.8449461 4.5970549 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 70.1169642399 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) = 0.496037580203E-01 A.U. after 11 cycles Convg = 0.2553D-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 -0.016615314 -0.003633906 -0.000000050 2 6 0.017195723 -0.002000054 0.000000152 3 6 0.006864046 0.015884763 -0.000005544 4 6 -0.011454245 -0.012564001 0.000009335 5 1 -0.002177762 0.000449662 -0.000002386 6 1 -0.000698240 -0.002111124 0.000001101 7 1 0.000073798 0.001803327 -0.000003194 8 1 0.002681722 0.001373769 -0.000002052 9 1 0.001599232 -0.000837931 -0.000000901 10 1 0.002531040 0.001635495 0.000003540 ------------------------------------------------------------------- Cartesian Forces: Max 0.017195723 RMS 0.006356173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021320984 RMS 0.005535097 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= -1.80D-03 DEPred=-2.72D-03 R= 6.63D-01 SS= 1.41D+00 RLast= 1.33D-01 DXNew= 8.4853D-01 3.9985D-01 Trust test= 6.63D-01 RLast= 1.33D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02153 0.02153 0.02153 0.02155 Eigenvalues --- 0.02155 0.02157 0.12628 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16308 0.22000 0.30584 Eigenvalues --- 0.33076 0.33726 0.35833 0.37230 0.37230 Eigenvalues --- 0.37247 0.46434 0.56156 0.81106 RFO step: Lambda=-9.87539983D-04 EMin= 2.15277762D-02 Quartic linear search produced a step of -0.24848. Iteration 1 RMS(Cart)= 0.01662675 RMS(Int)= 0.00011890 Iteration 2 RMS(Cart)= 0.00015293 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49858 0.02132 0.01506 0.00849 0.02355 2.52213 R2 2.72884 0.00507 0.00198 0.00686 0.00884 2.73767 R3 2.09065 0.00089 -0.00311 0.00637 0.00327 2.09392 R4 2.07340 0.00038 -0.00591 0.00995 0.00405 2.07744 R5 2.07780 -0.00047 -0.00598 0.00859 0.00260 2.08041 R6 2.49859 0.02131 0.01506 0.00848 0.02354 2.52213 R7 2.07340 0.00038 -0.00591 0.00995 0.00404 2.07744 R8 2.07780 -0.00047 -0.00598 0.00859 0.00260 2.08041 R9 2.09066 0.00089 -0.00311 0.00637 0.00326 2.09392 A1 2.21105 -0.00241 0.00495 -0.01058 -0.00564 2.20541 A2 2.06924 0.00333 -0.01026 0.02654 0.01628 2.08551 A3 2.00290 -0.00093 0.00531 -0.01595 -0.01064 1.99226 A4 2.14701 0.00038 -0.00040 0.00429 0.00389 2.15091 A5 2.10535 0.00290 -0.00616 0.02145 0.01529 2.12065 A6 2.03082 -0.00328 0.00655 -0.02574 -0.01919 2.01163 A7 2.14702 0.00038 -0.00040 0.00428 0.00389 2.15091 A8 2.10535 0.00290 -0.00616 0.02145 0.01529 2.12065 A9 2.03081 -0.00328 0.00655 -0.02573 -0.01918 2.01163 A10 2.21105 -0.00241 0.00495 -0.01059 -0.00564 2.20541 A11 2.00290 -0.00093 0.00532 -0.01597 -0.01065 1.99226 A12 2.06923 0.00334 -0.01027 0.02656 0.01629 2.08551 D1 0.00010 0.00000 0.00010 -0.00031 -0.00021 -0.00010 D2 -3.14145 0.00000 0.00007 -0.00032 -0.00025 3.14148 D3 -3.14150 0.00000 0.00010 -0.00026 -0.00016 3.14152 D4 0.00013 0.00000 0.00007 -0.00028 -0.00021 -0.00008 D5 0.00015 0.00000 0.00003 -0.00007 -0.00003 0.00011 D6 -3.14147 0.00000 -0.00004 0.00014 0.00010 -3.14137 D7 -3.14143 0.00000 0.00004 -0.00011 -0.00007 -3.14151 D8 0.00013 0.00000 -0.00003 0.00009 0.00006 0.00019 D9 -0.00007 0.00000 -0.00003 0.00015 0.00012 0.00005 D10 3.14155 0.00000 0.00004 -0.00006 -0.00002 3.14153 D11 3.14158 0.00000 -0.00004 0.00009 0.00005 -3.14156 D12 0.00002 0.00000 0.00003 -0.00013 -0.00009 -0.00008 Item Value Threshold Converged? Maximum Force 0.021321 0.000450 NO RMS Force 0.005535 0.000300 NO Maximum Displacement 0.047886 0.001800 NO RMS Displacement 0.016620 0.001200 NO Predicted change in Energy=-7.128268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.254888 -0.204005 -1.442996 2 6 0 1.581324 -0.351898 -1.442734 3 6 0 0.065747 2.273283 -1.444497 4 6 0 -0.469443 1.050634 -1.443782 5 1 0 -0.394110 -1.102107 -1.442566 6 1 0 -1.571726 0.937681 -1.443650 7 1 0 1.149696 2.456570 -1.444612 8 1 0 -0.563430 3.176681 -1.445032 9 1 0 2.282065 0.495157 -1.443198 10 1 0 2.049060 -1.348499 -1.442021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334656 0.000000 3 C 2.484499 3.031263 0.000000 4 C 1.448715 2.484501 1.334654 0.000000 5 H 1.108054 2.113090 3.406571 2.154059 0.000000 6 H 2.154058 3.406573 2.113090 1.108055 2.355317 7 H 2.807017 2.841444 1.099336 2.144358 3.879113 8 H 3.478316 4.129267 1.100904 2.128124 4.282137 9 H 2.144359 1.099336 2.841443 2.807018 3.116594 10 H 2.128127 1.100905 4.129267 3.478319 2.455563 6 7 8 9 10 6 H 0.000000 7 H 3.116594 0.000000 8 H 2.455562 1.858321 0.000000 9 H 3.879115 2.264819 3.909912 0.000000 10 H 4.282139 3.909913 5.225167 1.858322 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 0.724357 0.568298 0.000038 2 6 0 1.515632 -0.506499 -0.000023 3 6 0 -1.515631 -0.506500 0.000009 4 6 0 -0.724358 0.568297 -0.000004 5 1 0 1.177658 1.579387 0.000102 6 1 0 -1.177659 1.579387 -0.000159 7 1 0 -1.132409 -1.536879 0.000103 8 1 0 -2.612583 -0.413294 -0.000061 9 1 0 1.132410 -1.536879 -0.000018 10 1 0 2.612584 -0.413293 -0.000088 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0300364 5.8181683 4.5573360 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 69.9279938556 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) = 0.488773233986E-01 A.U. after 10 cycles Convg = 0.4092D-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 -0.001204860 -0.001357812 -0.000000050 2 6 0.001122883 -0.000083826 -0.000000134 3 6 0.000489634 0.001016938 -0.000003186 4 6 -0.001779566 -0.000367527 0.000007028 5 1 0.000841512 0.001086432 0.000000856 6 1 0.001362015 0.000185658 -0.000003948 7 1 -0.001397005 -0.000185385 -0.000000420 8 1 0.001740886 -0.001370057 0.000001125 9 1 -0.000859257 -0.001117371 0.000002568 10 1 -0.000316241 0.002192951 -0.000003839 ------------------------------------------------------------------- Cartesian Forces: Max 0.002192951 RMS 0.000943518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002505100 RMS 0.001080620 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.26D-04 DEPred=-7.13D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 5.75D-02 DXNew= 8.4853D-01 1.7258D-01 Trust test= 1.02D+00 RLast= 5.75D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02153 0.02153 0.02153 0.02155 Eigenvalues --- 0.02155 0.02157 0.11392 0.16000 0.16000 Eigenvalues --- 0.16000 0.16132 0.16328 0.22000 0.29046 Eigenvalues --- 0.33726 0.34228 0.37156 0.37230 0.37230 Eigenvalues --- 0.39301 0.46434 0.57175 0.86251 RFO step: Lambda=-1.12378408D-04 EMin= 2.15277948D-02 Quartic linear search produced a step of 0.02600. Iteration 1 RMS(Cart)= 0.01251593 RMS(Int)= 0.00005851 Iteration 2 RMS(Cart)= 0.00007140 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52213 -0.00016 0.00061 -0.00049 0.00012 2.52226 R2 2.73767 -0.00083 0.00023 0.00134 0.00156 2.73924 R3 2.09392 -0.00137 0.00008 -0.00394 -0.00386 2.09006 R4 2.07744 -0.00141 0.00011 -0.00292 -0.00281 2.07463 R5 2.08041 -0.00212 0.00007 -0.00484 -0.00477 2.07563 R6 2.52213 -0.00016 0.00061 -0.00048 0.00013 2.52226 R7 2.07744 -0.00141 0.00011 -0.00292 -0.00281 2.07463 R8 2.08041 -0.00212 0.00007 -0.00484 -0.00477 2.07563 R9 2.09392 -0.00137 0.00008 -0.00394 -0.00386 2.09006 A1 2.20541 -0.00251 -0.00015 -0.00771 -0.00785 2.19756 A2 2.08551 0.00120 0.00042 0.00441 0.00484 2.09035 A3 1.99226 0.00130 -0.00028 0.00329 0.00302 1.99528 A4 2.15091 -0.00038 0.00010 -0.00040 -0.00030 2.15061 A5 2.12065 0.00086 0.00040 0.00592 0.00632 2.12697 A6 2.01163 -0.00048 -0.00050 -0.00552 -0.00602 2.00561 A7 2.15091 -0.00038 0.00010 -0.00040 -0.00030 2.15061 A8 2.12065 0.00086 0.00040 0.00592 0.00632 2.12697 A9 2.01163 -0.00048 -0.00050 -0.00552 -0.00602 2.00561 A10 2.20541 -0.00250 -0.00015 -0.00771 -0.00785 2.19756 A11 1.99226 0.00130 -0.00028 0.00329 0.00302 1.99527 A12 2.08551 0.00120 0.00042 0.00441 0.00484 2.09035 D1 -0.00010 0.00000 -0.00001 0.00008 0.00007 -0.00003 D2 3.14148 0.00000 -0.00001 0.00008 0.00007 3.14156 D3 3.14152 0.00000 0.00000 0.00005 0.00005 3.14157 D4 -0.00008 0.00000 -0.00001 0.00006 0.00005 -0.00003 D5 0.00011 0.00000 0.00000 0.00005 0.00005 0.00016 D6 -3.14137 0.00000 0.00000 -0.00006 -0.00006 -3.14144 D7 -3.14151 0.00000 0.00000 0.00007 0.00007 -3.14144 D8 0.00019 0.00000 0.00000 -0.00004 -0.00004 0.00015 D9 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D10 3.14153 0.00000 0.00000 0.00009 0.00009 -3.14157 D11 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14159 D12 -0.00008 0.00000 0.00000 0.00007 0.00007 0.00000 Item Value Threshold Converged? Maximum Force 0.002505 0.000450 NO RMS Force 0.001081 0.000300 NO Maximum Displacement 0.033926 0.001800 NO RMS Displacement 0.012531 0.001200 NO Predicted change in Energy=-5.654083D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249357 -0.207677 -1.442972 2 6 0 1.576979 -0.345154 -1.442731 3 6 0 0.069416 2.266150 -1.444495 4 6 0 -0.475388 1.047679 -1.443738 5 1 0 -0.395737 -1.106075 -1.442565 6 1 0 -1.575975 0.938253 -1.443659 7 1 0 1.153354 2.440358 -1.444637 8 1 0 -0.545477 3.176283 -1.445054 9 1 0 2.269852 0.506432 -1.443130 10 1 0 2.057690 -1.332753 -1.442106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334721 0.000000 3 C 2.480363 3.015238 0.000000 4 C 1.449543 2.480362 1.334722 0.000000 5 H 1.106014 2.114382 3.404155 2.155227 0.000000 6 H 2.155225 3.404153 2.114385 1.106014 2.360559 7 H 2.798089 2.817541 1.097848 2.142978 3.869997 8 H 3.476054 4.111611 1.098378 2.129758 4.284976 9 H 2.142977 1.097848 2.817539 2.798087 3.115372 10 H 2.129756 1.098378 4.111610 3.476052 2.463876 6 7 8 9 10 6 H 0.000000 7 H 3.115375 0.000000 8 H 2.463881 1.851381 0.000000 9 H 3.869994 2.233079 3.879972 0.000000 10 H 4.284973 3.879973 5.206524 1.851381 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 0.724772 0.572584 0.000033 2 6 0 1.507618 -0.508449 -0.000024 3 6 0 -1.507620 -0.508448 0.000018 4 6 0 -0.724771 0.572585 -0.000029 5 1 0 1.180282 1.580441 0.000131 6 1 0 -1.180277 1.580444 -0.000123 7 1 0 -1.116541 -1.534278 0.000134 8 1 0 -2.603262 -0.430978 -0.000029 9 1 0 1.116538 -1.534278 -0.000097 10 1 0 2.603261 -0.430980 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8695507 5.8671018 4.5796226 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 69.9807635952 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) = 0.488056703289E-01 A.U. after 10 cycles Convg = 0.2907D-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 -0.000650610 -0.000152248 -0.000000129 2 6 0.000497884 0.000037715 0.000000025 3 6 0.000280572 0.000410525 -0.000002341 4 6 -0.000456609 -0.000485760 0.000000178 5 1 0.000306707 0.000194025 0.000000647 6 1 0.000321578 0.000169045 0.000000129 7 1 -0.000141479 -0.000183130 0.000001001 8 1 0.000237054 -0.000328769 0.000000786 9 1 -0.000229133 -0.000030942 0.000000756 10 1 -0.000165962 0.000369539 -0.000001052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650610 RMS 0.000263730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000978160 RMS 0.000346382 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 Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.17D-05 DEPred=-5.65D-05 R= 1.27D+00 SS= 1.41D+00 RLast= 2.08D-02 DXNew= 8.4853D-01 6.2549D-02 Trust test= 1.27D+00 RLast= 2.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02153 0.02153 0.02153 0.02155 Eigenvalues --- 0.02155 0.02157 0.12201 0.15718 0.16000 Eigenvalues --- 0.16000 0.16000 0.16307 0.22000 0.23268 Eigenvalues --- 0.33726 0.34027 0.37113 0.37230 0.37230 Eigenvalues --- 0.37852 0.46434 0.53794 0.85810 RFO step: Lambda=-5.22316127D-06 EMin= 2.15277615D-02 Quartic linear search produced a step of 0.34925. Iteration 1 RMS(Cart)= 0.00642323 RMS(Int)= 0.00001167 Iteration 2 RMS(Cart)= 0.00001501 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52226 0.00006 0.00004 0.00047 0.00051 2.52277 R2 2.73924 -0.00048 0.00055 -0.00040 0.00015 2.73939 R3 2.09006 -0.00034 -0.00135 -0.00007 -0.00142 2.08864 R4 2.07463 -0.00017 -0.00098 0.00057 -0.00041 2.07422 R5 2.07563 -0.00040 -0.00167 0.00037 -0.00130 2.07434 R6 2.52226 0.00006 0.00005 0.00046 0.00050 2.52276 R7 2.07463 -0.00017 -0.00098 0.00057 -0.00041 2.07422 R8 2.07563 -0.00041 -0.00167 0.00037 -0.00130 2.07434 R9 2.09006 -0.00034 -0.00135 -0.00007 -0.00142 2.08864 A1 2.19756 -0.00098 -0.00274 -0.00141 -0.00415 2.19340 A2 2.09035 0.00035 0.00169 -0.00060 0.00109 2.09144 A3 1.99528 0.00063 0.00105 0.00201 0.00307 1.99834 A4 2.15061 -0.00023 -0.00010 -0.00086 -0.00097 2.14964 A5 2.12697 0.00013 0.00221 -0.00099 0.00121 2.12818 A6 2.00561 0.00010 -0.00210 0.00186 -0.00025 2.00536 A7 2.15061 -0.00023 -0.00010 -0.00086 -0.00097 2.14964 A8 2.12697 0.00013 0.00221 -0.00099 0.00121 2.12818 A9 2.00561 0.00010 -0.00210 0.00186 -0.00025 2.00536 A10 2.19756 -0.00098 -0.00274 -0.00141 -0.00415 2.19340 A11 1.99527 0.00063 0.00105 0.00202 0.00307 1.99834 A12 2.09035 0.00035 0.00169 -0.00060 0.00109 2.09144 D1 -0.00003 0.00000 0.00003 0.00001 0.00004 0.00000 D2 3.14156 0.00000 0.00003 0.00000 0.00003 3.14159 D3 3.14157 0.00000 0.00002 0.00002 0.00004 -3.14158 D4 -0.00003 0.00000 0.00002 0.00002 0.00003 0.00000 D5 0.00016 0.00000 0.00002 -0.00002 0.00000 0.00016 D6 -3.14144 0.00000 -0.00002 0.00004 0.00001 -3.14142 D7 -3.14144 0.00000 0.00002 -0.00003 -0.00001 -3.14144 D8 0.00015 0.00000 -0.00001 0.00002 0.00001 0.00016 D9 0.00002 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 D10 -3.14157 0.00000 0.00003 -0.00008 -0.00005 3.14156 D11 3.14159 0.00000 -0.00002 0.00006 0.00004 -3.14156 D12 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 Item Value Threshold Converged? Maximum Force 0.000978 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.017387 0.001800 NO RMS Displacement 0.006427 0.001200 NO Predicted change in Energy=-7.885993D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246575 -0.209328 -1.442972 2 6 0 1.575025 -0.341316 -1.442734 3 6 0 0.071761 2.262536 -1.444516 4 6 0 -0.478210 1.046096 -1.443748 5 1 0 -0.395326 -1.109088 -1.442550 6 1 0 -1.578380 0.940120 -1.443654 7 1 0 1.156363 2.431157 -1.444623 8 1 0 -0.537856 3.175385 -1.445047 9 1 0 2.263393 0.513638 -1.443113 10 1 0 2.060726 -1.325704 -1.442130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334991 0.000000 3 C 2.478039 3.006634 0.000000 4 C 1.449622 2.478041 1.334989 0.000000 5 H 1.105262 2.114653 3.403825 2.156778 0.000000 6 H 2.156778 3.403827 2.114651 1.105262 2.366194 7 H 2.792827 2.803906 1.097632 2.142481 3.865370 8 H 3.474424 4.102616 1.097691 2.130125 4.286844 9 H 2.142484 1.097632 2.803908 2.792830 3.114808 10 H 2.130127 1.097691 4.102616 3.474426 2.465586 6 7 8 9 10 6 H 0.000000 7 H 3.114806 0.000000 8 H 2.465583 1.850474 0.000000 9 H 3.865373 2.214136 3.864182 0.000000 10 H 4.286847 3.864180 5.197349 1.850474 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 0.724810 0.574817 0.000031 2 6 0 1.503318 -0.509676 -0.000024 3 6 0 -1.503316 -0.509678 0.000029 4 6 0 -0.724812 0.574816 -0.000026 5 1 0 1.183095 1.580590 0.000119 6 1 0 -1.183099 1.580588 -0.000138 7 1 0 -1.107066 -1.533290 0.000113 8 1 0 -2.598674 -0.438137 -0.000052 9 1 0 1.107070 -1.533290 -0.000123 10 1 0 2.598676 -0.438134 0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7850074 5.8935532 4.5916101 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 70.0056817671 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) = 0.487973669823E-01 A.U. after 9 cycles Convg = 0.5489D-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 -0.000114123 0.000097362 -0.000000649 2 6 0.000119871 0.000036270 0.000000428 3 6 0.000092446 0.000088357 0.000003433 4 6 0.000026510 -0.000150273 0.000001162 5 1 0.000016309 -0.000016949 -0.000000191 6 1 -0.000006731 0.000022435 -0.000000858 7 1 0.000026623 -0.000065046 -0.000001437 8 1 -0.000072788 -0.000009499 -0.000001513 9 1 -0.000043258 0.000055505 -0.000000298 10 1 -0.000044857 -0.000058161 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150273 RMS 0.000057626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000131780 RMS 0.000045975 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= -8.30D-06 DEPred=-7.89D-06 R= 1.05D+00 SS= 1.41D+00 RLast= 8.30D-03 DXNew= 8.4853D-01 2.4905D-02 Trust test= 1.05D+00 RLast= 8.30D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02153 0.02153 0.02153 0.02153 0.02155 Eigenvalues --- 0.02155 0.02157 0.12907 0.15587 0.16000 Eigenvalues --- 0.16000 0.16000 0.16289 0.21570 0.22000 Eigenvalues --- 0.33726 0.33878 0.37113 0.37230 0.37230 Eigenvalues --- 0.39199 0.46434 0.49386 0.85746 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.40649249D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06475 -0.06475 Iteration 1 RMS(Cart)= 0.00050260 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52277 0.00003 0.00003 0.00010 0.00013 2.52290 R2 2.73939 -0.00013 0.00001 -0.00025 -0.00024 2.73915 R3 2.08864 0.00000 -0.00009 0.00006 -0.00003 2.08861 R4 2.07422 0.00002 -0.00003 0.00002 -0.00001 2.07422 R5 2.07434 0.00003 -0.00008 0.00012 0.00003 2.07437 R6 2.52276 0.00003 0.00003 0.00011 0.00014 2.52290 R7 2.07422 0.00002 -0.00003 0.00002 -0.00001 2.07422 R8 2.07434 0.00003 -0.00008 0.00012 0.00003 2.07437 R9 2.08864 0.00000 -0.00009 0.00006 -0.00003 2.08861 A1 2.19340 -0.00008 -0.00027 -0.00001 -0.00028 2.19312 A2 2.09144 0.00002 0.00007 -0.00016 -0.00009 2.09134 A3 1.99834 0.00006 0.00020 0.00018 0.00037 1.99872 A4 2.14964 -0.00005 -0.00006 -0.00022 -0.00029 2.14936 A5 2.12818 -0.00004 0.00008 -0.00042 -0.00034 2.12784 A6 2.00536 0.00009 -0.00002 0.00064 0.00063 2.00599 A7 2.14964 -0.00005 -0.00006 -0.00022 -0.00029 2.14936 A8 2.12818 -0.00004 0.00008 -0.00042 -0.00034 2.12784 A9 2.00536 0.00009 -0.00002 0.00064 0.00063 2.00599 A10 2.19340 -0.00008 -0.00027 -0.00001 -0.00028 2.19312 A11 1.99834 0.00006 0.00020 0.00017 0.00037 1.99872 A12 2.09144 0.00002 0.00007 -0.00016 -0.00009 2.09134 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D5 0.00016 0.00000 0.00000 0.00002 0.00002 0.00018 D6 -3.14142 0.00000 0.00000 -0.00002 -0.00002 -3.14144 D7 -3.14144 0.00000 0.00000 0.00002 0.00002 -3.14142 D8 0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00015 D9 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D10 3.14156 0.00000 0.00000 0.00009 0.00008 -3.14154 D11 -3.14156 0.00000 0.00000 -0.00009 -0.00009 3.14154 D12 0.00002 0.00000 0.00000 -0.00005 -0.00004 -0.00002 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001561 0.001800 YES RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-1.531684D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.335 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4496 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.1053 -DE/DX = 0.0 ! ! R4 R(2,9) 1.0976 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0977 -DE/DX = 0.0 ! ! R6 R(3,4) 1.335 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0976 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0977 -DE/DX = 0.0 ! ! R9 R(4,6) 1.1053 -DE/DX = 0.0 ! ! A1 A(2,1,4) 125.6728 -DE/DX = -0.0001 ! ! A2 A(2,1,5) 119.8306 -DE/DX = 0.0 ! ! A3 A(4,1,5) 114.4966 -DE/DX = 0.0001 ! ! A4 A(1,2,9) 123.1654 -DE/DX = 0.0 ! ! A5 A(1,2,10) 121.9359 -DE/DX = 0.0 ! ! A6 A(9,2,10) 114.8987 -DE/DX = 0.0001 ! ! A7 A(4,3,7) 123.1654 -DE/DX = 0.0 ! ! A8 A(4,3,8) 121.9359 -DE/DX = 0.0 ! ! A9 A(7,3,8) 114.8987 -DE/DX = 0.0001 ! ! A10 A(1,4,3) 125.6727 -DE/DX = -0.0001 ! ! A11 A(1,4,6) 114.4967 -DE/DX = 0.0001 ! ! A12 A(3,4,6) 119.8306 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) 0.0002 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -180.0003 -DE/DX = 0.0 ! ! D3 D(5,1,2,9) -179.9992 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.009 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -179.9901 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -179.9915 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 0.0093 -DE/DX = 0.0 ! ! D9 D(7,3,4,1) -0.0008 -DE/DX = 0.0 ! ! D10 D(7,3,4,6) -180.0016 -DE/DX = 0.0 ! ! D11 D(8,3,4,1) 180.002 -DE/DX = 0.0 ! ! D12 D(8,3,4,6) 0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246575 -0.209328 -1.442972 2 6 0 1.575025 -0.341316 -1.442734 3 6 0 0.071761 2.262536 -1.444516 4 6 0 -0.478210 1.046096 -1.443748 5 1 0 -0.395326 -1.109088 -1.442550 6 1 0 -1.578380 0.940120 -1.443654 7 1 0 1.156363 2.431157 -1.444623 8 1 0 -0.537856 3.175385 -1.445047 9 1 0 2.263393 0.513638 -1.443113 10 1 0 2.060726 -1.325704 -1.442130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334991 0.000000 3 C 2.478039 3.006634 0.000000 4 C 1.449622 2.478041 1.334989 0.000000 5 H 1.105262 2.114653 3.403825 2.156778 0.000000 6 H 2.156778 3.403827 2.114651 1.105262 2.366194 7 H 2.792827 2.803906 1.097632 2.142481 3.865370 8 H 3.474424 4.102616 1.097691 2.130125 4.286844 9 H 2.142484 1.097632 2.803908 2.792830 3.114808 10 H 2.130127 1.097691 4.102616 3.474426 2.465586 6 7 8 9 10 6 H 0.000000 7 H 3.114806 0.000000 8 H 2.465583 1.850474 0.000000 9 H 3.865373 2.214136 3.864182 0.000000 10 H 4.286847 3.864180 5.197349 1.850474 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 0.724810 0.574817 0.000031 2 6 0 1.503318 -0.509676 -0.000024 3 6 0 -1.503316 -0.509678 0.000029 4 6 0 -0.724812 0.574816 -0.000026 5 1 0 1.183095 1.580590 0.000119 6 1 0 -1.183099 1.580588 -0.000138 7 1 0 -1.107066 -1.533290 0.000113 8 1 0 -2.598674 -0.438137 -0.000052 9 1 0 1.107070 -1.533290 -0.000123 10 1 0 2.598676 -0.438134 0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7850074 5.8935532 4.5916101 ********************************************************************** 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 -- -1.32728 -1.12536 -0.88835 -0.70111 -0.61961 Alpha occ. eigenvalues -- -0.55142 -0.51393 -0.44832 -0.44170 -0.43750 Alpha occ. eigenvalues -- -0.34384 Alpha virt. eigenvalues -- 0.01710 0.08502 0.14484 0.14519 0.15733 Alpha virt. eigenvalues -- 0.16935 0.18715 0.18931 0.20814 0.21073 Alpha virt. eigenvalues -- 0.21981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136267 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207966 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.207966 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136267 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880349 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880349 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 7 H 0.888059 0.000000 0.000000 0.000000 8 H 0.000000 0.887359 0.000000 0.000000 9 H 0.000000 0.000000 0.888059 0.000000 10 H 0.000000 0.000000 0.000000 0.887359 Mulliken atomic charges: 1 1 C -0.136267 2 C -0.207966 3 C -0.207966 4 C -0.136267 5 H 0.119651 6 H 0.119651 7 H 0.111941 8 H 0.112641 9 H 0.111941 10 H 0.112641 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016616 2 C 0.016616 3 C 0.016616 4 C -0.016616 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= -0.0416 Z= -0.0001 Tot= 0.0416 N-N= 7.000568176712D+01 E-N=-1.117178330664D+02 KE=-1.339906289049D+01 1|1|UNPC-CHWS-132|FOpt|RAM1|ZDO|C4H6|CK1510|15-Mar-2013|0||# opt am1|| Title Card Required||0,1|C,0.2465747085,-0.2093282365,-1.4429716008|C, 1.5750248085,-0.3413157504,-1.4427344363|C,0.0717605106,2.2625359646,- 1.4445160839|C,-0.4782103363,1.046095993,-1.4437482441|H,-0.3953257897 ,-1.1090883173,-1.4425496037|H,-1.5783799889,0.9401201903,-1.443653644 3|H,1.156363236,2.4311573784,-1.4446228167|H,-0.5378560915,3.175385056 8,-1.4450474433|H,2.263393069,0.5136378217,-1.4431133837|H,2.060726043 9,-1.3257041106,-1.4421301132||Version=EM64W-G09RevC.01|State=1-A|HF=0 .0487974|RMSD=5.489e-009|RMSF=5.763e-005|Dipole=0.014173,0.0081823,0.0 00017|PG=C01 [X(C4H6)]||@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 14:17:01 2013.