Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7584. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computation TS\Excercise_1\Ex_1_diene_3.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=3900000,71=1,75=-5/1,2,3; 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=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=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=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.93511 -0.13 C -0.90955 -0.21749 0.13 C 1.3335 0.8656 0.08 C -0.53177 -1.49818 -0.08 H -1.23362 -2.31953 0.11 H 0.49954 -1.82116 -0.46 H 1.88744 -0.06232 0.46 H 1.96895 1.73931 -0.11 H -0.50362 1.90702 -0.5 H -1.97184 0.0464 0.5 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4911 estimate D2E/DX2 ! ! R2 R(1,3) 1.3517 estimate D2E/DX2 ! ! R3 R(1,9) 1.1555 estimate D2E/DX2 ! ! R4 R(2,4) 1.3517 estimate D2E/DX2 ! ! R5 R(2,10) 1.1554 estimate D2E/DX2 ! ! R6 R(3,7) 1.1455 estimate D2E/DX2 ! ! R7 R(3,8) 1.0969 estimate D2E/DX2 ! ! R8 R(4,5) 1.097 estimate D2E/DX2 ! ! R9 R(4,6) 1.1456 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.3385 estimate D2E/DX2 ! ! A2 A(2,1,9) 116.1138 estimate D2E/DX2 ! ! A3 A(3,1,9) 121.5324 estimate D2E/DX2 ! ! A4 A(1,2,4) 122.3322 estimate D2E/DX2 ! ! A5 A(1,2,10) 116.1107 estimate D2E/DX2 ! ! A6 A(4,2,10) 121.5418 estimate D2E/DX2 ! ! A7 A(1,3,7) 124.766 estimate D2E/DX2 ! ! A8 A(1,3,8) 120.2392 estimate D2E/DX2 ! ! A9 A(7,3,8) 114.9942 estimate D2E/DX2 ! ! A10 A(2,4,5) 120.2452 estimate D2E/DX2 ! ! A11 A(2,4,6) 124.7708 estimate D2E/DX2 ! ! A12 A(5,4,6) 114.9835 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -34.7751 estimate D2E/DX2 ! ! D2 D(3,1,2,10) 146.6269 estimate D2E/DX2 ! ! D3 D(9,1,2,4) 146.6299 estimate D2E/DX2 ! ! D4 D(9,1,2,10) -31.9681 estimate D2E/DX2 ! ! D5 D(2,1,3,7) 0.5341 estimate D2E/DX2 ! ! D6 D(2,1,3,8) -179.1677 estimate D2E/DX2 ! ! D7 D(9,1,3,7) 179.0539 estimate D2E/DX2 ! ! D8 D(9,1,3,8) -0.6478 estimate D2E/DX2 ! ! D9 D(1,2,4,5) -179.1718 estimate D2E/DX2 ! ! D10 D(1,2,4,6) 0.5324 estimate D2E/DX2 ! ! D11 D(10,2,4,5) -0.6489 estimate D2E/DX2 ! ! D12 D(10,2,4,6) 179.0552 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 0.000000 0.935113 -0.130000 2 6 0 -0.909545 -0.217491 0.130000 3 6 0 1.333504 0.865599 0.080000 4 6 0 -0.531766 -1.498176 -0.080000 5 1 0 -1.233623 -2.319525 0.110000 6 1 0 0.499538 -1.821159 -0.460000 7 1 0 1.887439 -0.062323 0.460000 8 1 0 1.968948 1.739311 -0.110000 9 1 0 -0.503620 1.907020 -0.500000 10 1 0 -1.971839 0.046403 0.500000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491096 0.000000 3 C 1.351727 2.491356 0.000000 4 C 2.491219 1.351655 3.015338 0.000000 5 H 3.488853 2.126963 4.090972 1.096958 0.000000 6 H 2.820545 2.214806 2.864571 1.145559 1.891326 7 H 2.214815 2.820655 1.145549 2.864581 3.867621 8 H 2.126944 3.488896 1.096933 4.090940 5.174844 9 H 1.155481 2.252825 2.189973 3.431115 4.332284 10 H 2.252744 1.155426 3.431148 2.189962 2.508920 6 7 8 9 10 6 H 0.000000 7 H 2.422018 0.000000 8 H 3.867637 1.891409 0.000000 9 H 3.860990 3.243004 2.508748 0.000000 10 H 3.243007 3.861016 4.332186 2.572462 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 0.735135 0.579273 -0.123921 2 6 0 -0.735220 0.579284 0.123921 3 6 0 1.504864 -0.510619 0.092455 4 6 0 -1.504799 -0.510624 -0.092455 5 1 0 -2.585890 -0.468450 0.088605 6 1 0 -1.116357 -1.520297 -0.469255 7 1 0 1.116438 -1.520288 0.469253 8 1 0 2.585919 -0.468220 -0.088606 9 1 0 1.189173 1.576691 -0.490175 10 1 0 -1.189160 1.576682 0.490178 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4944529 5.7639828 4.5704472 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9321910868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RPM6) = 0.573110230062E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0044 ********************************************************************** 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 -- -1.00571 -0.91562 -0.77953 -0.65940 -0.60443 Alpha occ. eigenvalues -- -0.53476 -0.51938 -0.45919 -0.43015 -0.41252 Alpha occ. eigenvalues -- -0.34899 Alpha virt. eigenvalues -- 0.01887 0.06836 0.16141 0.18408 0.19481 Alpha virt. eigenvalues -- 0.21342 0.21384 0.21855 0.23026 0.23066 Alpha virt. eigenvalues -- 0.23268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.118802 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.118782 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.334790 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.334794 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853711 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838916 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 0.838919 0.000000 0.000000 0.000000 8 H 0.000000 0.853712 0.000000 0.000000 9 H 0.000000 0.000000 0.853790 0.000000 10 H 0.000000 0.000000 0.000000 0.853785 Mulliken charges: 1 1 C -0.118802 2 C -0.118782 3 C -0.334790 4 C -0.334794 5 H 0.146289 6 H 0.161084 7 H 0.161081 8 H 0.146288 9 H 0.146210 10 H 0.146215 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027408 2 C 0.027433 3 C -0.027421 4 C -0.027420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1493 Z= 0.0000 Tot= 0.1493 N-N= 6.993219108681D+01 E-N=-1.134700796399D+02 KE=-1.294032567947D+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 0.002171213 0.001392416 0.003871108 2 6 -0.000827071 -0.002354391 -0.003867513 3 6 -0.009410726 -0.007179860 0.000943113 4 6 0.004806705 0.010717017 -0.000951318 5 1 0.009151380 0.004393147 -0.002728085 6 1 -0.029837471 0.010767293 0.010871884 7 1 -0.017403382 0.026518937 -0.010872676 8 1 -0.002130280 -0.009921482 0.002727426 9 1 0.013436283 -0.027702190 0.010095758 10 1 0.030043350 -0.006630886 -0.010089698 ------------------------------------------------------------------- Cartesian Forces: Max 0.030043350 RMS 0.012767913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033503699 RMS 0.014705827 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 --- 0.00884 0.01855 0.01855 0.02727 0.02727 Eigenvalues --- 0.02728 0.02728 0.15997 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22001 0.22001 Eigenvalues --- 0.28223 0.28227 0.29107 0.29108 0.33330 Eigenvalues --- 0.34021 0.34024 0.54656 0.54671 RFO step: Lambda=-2.06984642D-02 EMin= 8.83726711D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05699912 RMS(Int)= 0.00046989 Iteration 2 RMS(Cart)= 0.00088259 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81776 -0.02237 0.00000 -0.06320 -0.06320 2.75456 R2 2.55439 -0.03016 0.00000 -0.05316 -0.05316 2.50123 R3 2.18354 -0.03239 0.00000 -0.10692 -0.10692 2.07662 R4 2.55426 -0.03007 0.00000 -0.05300 -0.05300 2.50125 R5 2.18344 -0.03237 0.00000 -0.10683 -0.10683 2.07661 R6 2.16477 -0.03350 0.00000 -0.10746 -0.10746 2.05732 R7 2.07290 -0.00961 0.00000 -0.02662 -0.02662 2.04628 R8 2.07295 -0.00962 0.00000 -0.02665 -0.02665 2.04630 R9 2.16479 -0.03350 0.00000 -0.10746 -0.10746 2.05733 A1 2.13521 0.00688 0.00000 0.02863 0.02862 2.16383 A2 2.02657 -0.00431 0.00000 -0.01910 -0.01910 2.00747 A3 2.12114 -0.00256 0.00000 -0.00939 -0.00940 2.11175 A4 2.13510 0.00690 0.00000 0.02869 0.02868 2.16378 A5 2.02651 -0.00431 0.00000 -0.01908 -0.01909 2.00743 A6 2.12131 -0.00258 0.00000 -0.00947 -0.00947 2.11183 A7 2.17758 -0.00490 0.00000 -0.02711 -0.02711 2.15046 A8 2.09857 0.00685 0.00000 0.03793 0.03793 2.13650 A9 2.00703 -0.00196 0.00000 -0.01082 -0.01082 1.99621 A10 2.09867 0.00685 0.00000 0.03789 0.03789 2.13657 A11 2.17766 -0.00490 0.00000 -0.02714 -0.02714 2.15052 A12 2.00684 -0.00194 0.00000 -0.01076 -0.01076 1.99608 D1 -0.60694 0.00003 0.00000 -0.00158 -0.00159 -0.60853 D2 2.55912 -0.00023 0.00000 -0.00787 -0.00787 2.55126 D3 2.55917 -0.00023 0.00000 -0.00791 -0.00791 2.55127 D4 -0.55795 -0.00049 0.00000 -0.01419 -0.01418 -0.57212 D5 0.00932 -0.00030 0.00000 -0.00684 -0.00685 0.00248 D6 -3.12707 -0.00026 0.00000 -0.00594 -0.00595 -3.13302 D7 3.12508 -0.00004 0.00000 -0.00027 -0.00026 3.12482 D8 -0.01131 0.00000 0.00000 0.00063 0.00063 -0.01067 D9 -3.12714 -0.00026 0.00000 -0.00589 -0.00589 -3.13303 D10 0.00929 -0.00030 0.00000 -0.00683 -0.00684 0.00245 D11 -0.01133 0.00000 0.00000 0.00064 0.00065 -0.01068 D12 3.12510 -0.00004 0.00000 -0.00030 -0.00029 3.12481 Item Value Threshold Converged? Maximum Force 0.033504 0.000450 NO RMS Force 0.014706 0.000300 NO Maximum Displacement 0.164077 0.001800 NO RMS Displacement 0.056975 0.001200 NO Predicted change in Energy=-1.101793D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010176 0.907416 -0.121336 2 6 0 -0.880182 -0.220908 0.121348 3 6 0 1.317986 0.874313 0.079754 4 6 0 -0.543814 -1.485167 -0.079751 5 1 0 -1.228736 -2.304008 0.101799 6 1 0 0.435346 -1.791028 -0.444372 7 1 0 1.843137 -0.006887 0.444366 8 1 0 1.955011 1.730925 -0.101816 9 1 0 -0.484875 1.822224 -0.475778 10 1 0 -1.885013 0.047892 0.475786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457652 0.000000 3 C 1.323594 2.456254 0.000000 4 C 2.456235 1.323607 3.009798 0.000000 5 H 3.449339 2.112150 4.072837 1.082857 0.000000 6 H 2.750767 2.125071 2.856187 1.088693 1.824999 7 H 2.125021 2.750748 1.088686 2.856141 3.851041 8 H 2.112091 3.449315 1.082845 4.072819 5.143772 9 H 1.098899 2.164999 2.111270 3.331539 4.232342 10 H 2.164967 1.098893 3.331519 2.111329 2.470223 6 7 8 9 10 6 H 0.000000 7 H 2.440264 0.000000 8 H 3.851088 1.825053 0.000000 9 H 3.728724 3.100315 2.470066 0.000000 10 H 3.100385 3.728685 4.232258 2.452369 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 0.719122 0.556642 -0.118540 2 6 0 -0.719122 0.556674 0.118539 3 6 0 1.502461 -0.490546 0.085613 4 6 0 -1.502463 -0.490529 -0.085608 5 1 0 -2.570257 -0.460064 0.091781 6 1 0 -1.134621 -1.448675 -0.448791 7 1 0 1.134568 -1.448662 0.448800 8 1 0 2.570237 -0.460011 -0.091796 9 1 0 1.132004 1.511948 -0.471381 10 1 0 -1.131919 1.512016 0.471365 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1935727 5.8448388 4.6990078 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.8916035005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_diene_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000003 -0.001794 0.000012 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RPM6) = 0.471901504715E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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 -0.010272674 0.009578345 -0.003252099 2 6 -0.011689895 0.007745556 0.003246097 3 6 0.016532707 -0.000406880 0.002573275 4 6 0.004231016 -0.015979443 -0.002570240 5 1 0.002018007 -0.000792994 -0.000797457 6 1 -0.003658961 -0.000574657 0.001156210 7 1 -0.000282445 0.003692878 -0.001154565 8 1 0.001251775 -0.001777365 0.000798613 9 1 0.000169073 -0.001711046 0.000215191 10 1 0.001701396 0.000225605 -0.000215026 ------------------------------------------------------------------- Cartesian Forces: Max 0.016532707 RMS 0.005836099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017592470 RMS 0.005054111 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= -1.01D-02 DEPred=-1.10D-02 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D-01 7.6256D-01 Trust test= 9.19D-01 RLast= 2.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00883 0.01857 0.01858 0.02727 0.02727 Eigenvalues --- 0.02728 0.02728 0.15526 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16106 0.21064 0.22000 Eigenvalues --- 0.25602 0.28225 0.28653 0.29108 0.33901 Eigenvalues --- 0.34022 0.35579 0.54663 0.69123 RFO step: Lambda=-1.75357882D-03 EMin= 8.83417729D-03 Quartic linear search produced a step of -0.04451. Iteration 1 RMS(Cart)= 0.03719855 RMS(Int)= 0.00024876 Iteration 2 RMS(Cart)= 0.00033034 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75456 0.01191 0.00281 0.02575 0.02857 2.78313 R2 2.50123 0.01759 0.00237 0.02386 0.02622 2.52745 R3 2.07662 -0.00157 0.00476 -0.01924 -0.01448 2.06213 R4 2.50125 0.01756 0.00236 0.02382 0.02618 2.52743 R5 2.07661 -0.00157 0.00476 -0.01923 -0.01448 2.06213 R6 2.05732 -0.00351 0.00478 -0.02546 -0.02068 2.03664 R7 2.04628 -0.00080 0.00119 -0.00569 -0.00451 2.04177 R8 2.04630 -0.00081 0.00119 -0.00571 -0.00453 2.04178 R9 2.05733 -0.00352 0.00478 -0.02548 -0.02070 2.03664 A1 2.16383 0.00308 -0.00127 0.01706 0.01579 2.17961 A2 2.00747 -0.00222 0.00085 -0.01317 -0.01232 1.99514 A3 2.11175 -0.00086 0.00042 -0.00383 -0.00341 2.10834 A4 2.16378 0.00309 -0.00128 0.01709 0.01581 2.17960 A5 2.00743 -0.00221 0.00085 -0.01313 -0.01228 1.99514 A6 2.11183 -0.00087 0.00042 -0.00390 -0.00348 2.10836 A7 2.15046 0.00078 0.00121 0.00090 0.00210 2.15256 A8 2.13650 0.00183 -0.00169 0.01597 0.01428 2.15078 A9 1.99621 -0.00261 0.00048 -0.01688 -0.01640 1.97981 A10 2.13657 0.00183 -0.00169 0.01592 0.01424 2.15080 A11 2.15052 0.00077 0.00121 0.00086 0.00207 2.15259 A12 1.99608 -0.00260 0.00048 -0.01680 -0.01632 1.97976 D1 -0.60853 -0.00021 0.00007 -0.02296 -0.02289 -0.63143 D2 2.55126 -0.00027 0.00035 -0.02706 -0.02671 2.52455 D3 2.55127 -0.00027 0.00035 -0.02708 -0.02673 2.52454 D4 -0.57212 -0.00034 0.00063 -0.03118 -0.03054 -0.60267 D5 0.00248 -0.00010 0.00030 -0.00513 -0.00483 -0.00235 D6 -3.13302 0.00000 0.00026 -0.00159 -0.00133 -3.13434 D7 3.12482 -0.00004 0.00001 -0.00084 -0.00083 3.12399 D8 -0.01067 0.00006 -0.00003 0.00270 0.00267 -0.00800 D9 -3.13303 0.00000 0.00026 -0.00156 -0.00131 -3.13434 D10 0.00245 -0.00010 0.00030 -0.00511 -0.00481 -0.00235 D11 -0.01068 0.00006 -0.00003 0.00270 0.00267 -0.00801 D12 3.12481 -0.00004 0.00001 -0.00084 -0.00083 3.12398 Item Value Threshold Converged? Maximum Force 0.017592 0.000450 NO RMS Force 0.005054 0.000300 NO Maximum Displacement 0.096439 0.001800 NO RMS Displacement 0.037203 0.001200 NO Predicted change in Energy=-8.980718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017278 0.911365 -0.122328 2 6 0 -0.882357 -0.228743 0.122337 3 6 0 1.338307 0.901870 0.086534 4 6 0 -0.565892 -1.511328 -0.086530 5 1 0 -1.250052 -2.327362 0.096258 6 1 0 0.392534 -1.831382 -0.461377 7 1 0 1.872469 0.044147 0.461380 8 1 0 1.972828 1.757066 -0.096274 9 1 0 -0.484146 1.808938 -0.488017 10 1 0 -1.871932 0.050201 0.488017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472770 0.000000 3 C 1.337471 2.492171 0.000000 4 C 2.492150 1.337460 3.078872 0.000000 5 H 3.484718 2.130746 4.138555 1.080462 0.000000 6 H 2.788984 2.129442 2.943699 1.077741 1.804174 7 H 2.129440 2.788994 1.077742 2.943691 3.937957 8 H 2.130742 3.484725 1.080461 4.138550 5.206397 9 H 1.091234 2.164081 2.115234 3.345451 4.246995 10 H 2.164079 1.091233 3.345468 2.115235 2.488577 6 7 8 9 10 6 H 0.000000 7 H 2.561113 0.000000 8 H 3.937968 1.804201 0.000000 9 H 3.744490 3.093457 2.488548 0.000000 10 H 3.093463 3.744500 4.246994 2.443715 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 0.726058 0.554191 -0.122859 2 6 0 -0.726069 0.554193 0.122862 3 6 0 1.537070 -0.488743 0.085414 4 6 0 -1.537059 -0.488743 -0.085413 5 1 0 -2.601344 -0.457148 0.098150 6 1 0 -1.194886 -1.439400 -0.460507 7 1 0 1.194889 -1.439396 0.460511 8 1 0 2.601350 -0.457110 -0.098168 9 1 0 1.119808 1.503829 -0.488836 10 1 0 -1.119816 1.503836 0.488827 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3136446 5.6237635 4.5673483 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5644975831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_diene_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000003 -0.001601 -0.000005 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RPM6) = 0.465776023519E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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 0.003545150 -0.002333408 0.000845164 2 6 0.003094844 -0.002892785 -0.000844285 3 6 -0.005497532 -0.000017462 -0.000710739 4 6 -0.001260185 0.005334337 0.000708638 5 1 0.000089903 0.000404936 -0.000089038 6 1 0.001386185 -0.000683403 -0.000399097 7 1 0.000988453 -0.001186829 0.000398840 8 1 -0.000371208 -0.000183236 0.000089984 9 1 -0.000899349 0.000890941 -0.000671957 10 1 -0.001076260 0.000666909 0.000672491 ------------------------------------------------------------------- Cartesian Forces: Max 0.005497532 RMS 0.001899310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004845094 RMS 0.001550444 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= -6.13D-04 DEPred=-8.98D-04 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 9.07D-02 DXNew= 8.4853D-01 2.7219D-01 Trust test= 6.82D-01 RLast= 9.07D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00877 0.01859 0.01861 0.02727 0.02728 Eigenvalues --- 0.02728 0.02731 0.15174 0.15999 0.16000 Eigenvalues --- 0.16000 0.16028 0.16134 0.22000 0.22730 Eigenvalues --- 0.27423 0.28225 0.28627 0.29108 0.33804 Eigenvalues --- 0.34022 0.36030 0.54663 0.79156 RFO step: Lambda=-2.78829104D-05 EMin= 8.76861207D-03 Quartic linear search produced a step of -0.23707. Iteration 1 RMS(Cart)= 0.01035935 RMS(Int)= 0.00001735 Iteration 2 RMS(Cart)= 0.00002324 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78313 -0.00355 -0.00677 0.00006 -0.00671 2.77642 R2 2.52745 -0.00485 -0.00622 0.00068 -0.00554 2.52191 R3 2.06213 0.00137 0.00343 0.00214 0.00557 2.06770 R4 2.52743 -0.00483 -0.00621 0.00068 -0.00552 2.52191 R5 2.06213 0.00137 0.00343 0.00214 0.00557 2.06770 R6 2.03664 0.00157 0.00490 0.00106 0.00597 2.04260 R7 2.04177 -0.00038 0.00107 -0.00143 -0.00036 2.04141 R8 2.04178 -0.00038 0.00107 -0.00143 -0.00036 2.04142 R9 2.03664 0.00157 0.00491 0.00106 0.00597 2.04261 A1 2.17961 -0.00180 -0.00374 -0.00288 -0.00662 2.17299 A2 1.99514 0.00054 0.00292 -0.00117 0.00175 1.99689 A3 2.10834 0.00125 0.00081 0.00408 0.00488 2.11322 A4 2.17960 -0.00179 -0.00375 -0.00287 -0.00661 2.17298 A5 1.99514 0.00054 0.00291 -0.00116 0.00175 1.99689 A6 2.10836 0.00125 0.00082 0.00405 0.00488 2.11323 A7 2.15256 0.00041 -0.00050 0.00295 0.00245 2.15502 A8 2.15078 -0.00038 -0.00338 0.00086 -0.00252 2.14826 A9 1.97981 -0.00003 0.00389 -0.00381 0.00008 1.97989 A10 2.15080 -0.00038 -0.00337 0.00085 -0.00253 2.14827 A11 2.15259 0.00041 -0.00049 0.00293 0.00244 2.15503 A12 1.97976 -0.00003 0.00387 -0.00377 0.00010 1.97986 D1 -0.63143 -0.00004 0.00543 -0.00624 -0.00082 -0.63225 D2 2.52455 -0.00007 0.00633 -0.00819 -0.00186 2.52269 D3 2.52454 -0.00007 0.00634 -0.00819 -0.00185 2.52269 D4 -0.60267 -0.00011 0.00724 -0.01013 -0.00289 -0.60556 D5 -0.00235 0.00011 0.00114 0.00201 0.00315 0.00080 D6 -3.13434 0.00005 0.00031 0.00111 0.00142 -3.13292 D7 3.12399 0.00014 0.00020 0.00402 0.00422 3.12821 D8 -0.00800 0.00009 -0.00063 0.00312 0.00249 -0.00551 D9 -3.13434 0.00005 0.00031 0.00110 0.00141 -3.13292 D10 -0.00235 0.00011 0.00114 0.00201 0.00315 0.00080 D11 -0.00801 0.00009 -0.00063 0.00313 0.00249 -0.00551 D12 3.12398 0.00014 0.00020 0.00403 0.00423 3.12821 Item Value Threshold Converged? Maximum Force 0.004845 0.000450 NO RMS Force 0.001550 0.000300 NO Maximum Displacement 0.024583 0.001800 NO RMS Displacement 0.010358 0.001200 NO Predicted change in Energy=-7.733589D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014238 0.911208 -0.123560 2 6 0 -0.882907 -0.225746 0.123563 3 6 0 1.332056 0.893843 0.086323 4 6 0 -0.559537 -1.503389 -0.086323 5 1 0 -1.240690 -2.321756 0.096141 6 1 0 0.403398 -1.820869 -0.460898 7 1 0 1.864763 0.031138 0.460898 8 1 0 1.969553 1.746653 -0.096146 9 1 0 -0.487147 1.811066 -0.492482 10 1 0 -1.874691 0.052625 0.492485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469219 0.000000 3 C 1.334540 2.482121 0.000000 4 C 2.482113 1.334538 3.058538 0.000000 5 H 3.474934 2.126503 4.118154 1.080272 0.000000 6 H 2.780195 2.130866 2.920875 1.080900 1.806712 7 H 2.130859 2.780193 1.080899 2.920866 3.913182 8 H 2.126494 3.474933 1.080270 4.118151 5.185999 9 H 1.094182 2.164426 2.117973 3.340032 4.241995 10 H 2.164423 1.094180 3.340035 2.117977 2.489323 6 7 8 9 10 6 H 0.000000 7 H 2.532829 0.000000 8 H 3.913195 1.806729 0.000000 9 H 3.739654 3.099767 2.489298 0.000000 10 H 3.099776 3.739649 4.241984 2.446947 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 0.724142 0.555738 -0.123561 2 6 0 -0.724145 0.555743 0.123562 3 6 0 1.526832 -0.489553 0.086323 4 6 0 -1.526829 -0.489550 -0.086324 5 1 0 -2.591217 -0.461757 0.096141 6 1 0 -1.179571 -1.442152 -0.460899 7 1 0 1.179563 -1.442150 0.460898 8 1 0 2.591217 -0.461738 -0.096146 9 1 0 1.119980 1.506760 -0.492483 10 1 0 -1.119973 1.506766 0.492485 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2086791 5.6859566 4.6046222 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6409786114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_diene_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000311 0.000001 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RPM6) = 0.464944562368E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0035 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 0.000704548 0.000401080 -0.000155424 2 6 -0.000224079 -0.000776933 0.000155102 3 6 -0.000814531 -0.000030633 -0.000043177 4 6 -0.000159647 0.000794254 0.000043053 5 1 0.000176143 -0.000072639 -0.000116601 6 1 -0.000045875 -0.000182097 0.000000440 7 1 0.000168232 0.000087763 -0.000000492 8 1 0.000113542 -0.000155070 0.000116944 9 1 -0.000032235 -0.000125619 -0.000106524 10 1 0.000113902 0.000059894 0.000106680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814531 RMS 0.000311536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513284 RMS 0.000179468 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= -8.31D-05 DEPred=-7.73D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 8.4853D-01 6.6661D-02 Trust test= 1.08D+00 RLast= 2.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00857 0.01863 0.01866 0.02709 0.02728 Eigenvalues --- 0.02728 0.02738 0.14882 0.15999 0.16000 Eigenvalues --- 0.16000 0.16011 0.16187 0.21701 0.22000 Eigenvalues --- 0.27743 0.28225 0.28665 0.29108 0.33697 Eigenvalues --- 0.34022 0.37336 0.54663 0.74886 RFO step: Lambda=-1.12426831D-05 EMin= 8.57278243D-03 Quartic linear search produced a step of 0.06251. Iteration 1 RMS(Cart)= 0.00809603 RMS(Int)= 0.00002930 Iteration 2 RMS(Cart)= 0.00004855 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77642 0.00025 -0.00042 0.00119 0.00077 2.77719 R2 2.52191 -0.00051 -0.00035 -0.00070 -0.00104 2.52087 R3 2.06770 -0.00005 0.00035 -0.00039 -0.00004 2.06766 R4 2.52191 -0.00051 -0.00035 -0.00069 -0.00104 2.52087 R5 2.06770 -0.00005 0.00035 -0.00039 -0.00004 2.06766 R6 2.04260 0.00001 0.00037 -0.00022 0.00015 2.04276 R7 2.04141 -0.00008 -0.00002 -0.00031 -0.00033 2.04108 R8 2.04142 -0.00008 -0.00002 -0.00031 -0.00033 2.04108 R9 2.04261 0.00001 0.00037 -0.00022 0.00015 2.04276 A1 2.17299 -0.00022 -0.00041 -0.00089 -0.00130 2.17169 A2 1.99689 0.00002 0.00011 -0.00023 -0.00012 1.99678 A3 2.11322 0.00020 0.00031 0.00111 0.00141 2.11463 A4 2.17298 -0.00022 -0.00041 -0.00088 -0.00130 2.17168 A5 1.99689 0.00002 0.00011 -0.00022 -0.00011 1.99678 A6 2.11323 0.00019 0.00030 0.00110 0.00140 2.11463 A7 2.15502 0.00012 0.00015 0.00083 0.00099 2.15600 A8 2.14826 0.00015 -0.00016 0.00122 0.00106 2.14932 A9 1.97989 -0.00027 0.00001 -0.00206 -0.00206 1.97783 A10 2.14827 0.00015 -0.00016 0.00121 0.00105 2.14932 A11 2.15503 0.00012 0.00015 0.00082 0.00098 2.15601 A12 1.97986 -0.00027 0.00001 -0.00204 -0.00204 1.97782 D1 -0.63225 -0.00014 -0.00005 -0.01592 -0.01597 -0.64821 D2 2.52269 -0.00012 -0.00012 -0.01502 -0.01513 2.50755 D3 2.52269 -0.00012 -0.00012 -0.01502 -0.01514 2.50755 D4 -0.60556 -0.00011 -0.00018 -0.01412 -0.01430 -0.61986 D5 0.00080 0.00001 0.00020 0.00039 0.00059 0.00139 D6 -3.13292 0.00005 0.00009 0.00201 0.00210 -3.13082 D7 3.12821 -0.00001 0.00026 -0.00057 -0.00031 3.12790 D8 -0.00551 0.00003 0.00016 0.00104 0.00120 -0.00431 D9 -3.13292 0.00005 0.00009 0.00202 0.00211 -3.13082 D10 0.00080 0.00001 0.00020 0.00040 0.00059 0.00139 D11 -0.00551 0.00003 0.00016 0.00105 0.00120 -0.00431 D12 3.12821 -0.00001 0.00026 -0.00057 -0.00031 3.12790 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.021315 0.001800 NO RMS Displacement 0.008099 0.001200 NO Predicted change in Energy=-5.939404D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014866 0.910318 -0.126547 2 6 0 -0.881891 -0.226152 0.126550 3 6 0 1.331277 0.894821 0.088737 4 6 0 -0.560668 -1.502863 -0.088736 5 1 0 -1.240098 -2.321988 0.095693 6 1 0 0.398899 -1.820743 -0.471752 7 1 0 1.863598 0.035489 0.471751 8 1 0 1.969926 1.746123 -0.095697 9 1 0 -0.486594 1.806663 -0.503762 10 1 0 -1.870280 0.053103 0.503763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469624 0.000000 3 C 1.333988 2.481153 0.000000 4 C 2.481151 1.333988 3.059386 0.000000 5 H 3.474497 2.126451 4.118237 1.080095 0.000000 6 H 2.779449 2.130988 2.925365 1.080980 1.805423 7 H 2.130985 2.779447 1.080980 2.925361 3.915615 8 H 2.126448 3.474496 1.080094 4.118236 5.185596 9 H 1.094161 2.164691 2.118294 3.336270 4.239443 10 H 2.164691 1.094160 3.336271 2.118294 2.490926 6 7 8 9 10 6 H 0.000000 7 H 2.545807 0.000000 8 H 3.915619 1.805429 0.000000 9 H 3.734059 3.100337 2.490918 0.000000 10 H 3.100339 3.734057 4.239440 2.450442 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 0.723781 0.554637 -0.126845 2 6 0 -0.723781 0.554638 0.126846 3 6 0 1.527154 -0.488393 0.088110 4 6 0 -1.527153 -0.488392 -0.088110 5 1 0 -2.590992 -0.462422 0.096756 6 1 0 -1.182453 -1.438598 -0.471266 7 1 0 1.182450 -1.438597 0.471267 8 1 0 2.590992 -0.462417 -0.096760 9 1 0 1.116660 1.503542 -0.504222 10 1 0 -1.116659 1.503545 0.504219 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2310902 5.6809696 4.6083126 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6437087913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_diene_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RPM6) = 0.464844862677E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0035 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 0.000064450 0.000276324 -0.000088947 2 6 -0.000253205 -0.000126967 0.000088721 3 6 -0.000132448 0.000004227 0.000149088 4 6 -0.000034909 0.000126522 -0.000149395 5 1 0.000046455 -0.000107020 -0.000005496 6 1 0.000000405 -0.000062827 0.000022566 7 1 0.000061848 0.000014528 -0.000022461 8 1 0.000115567 -0.000020517 0.000005770 9 1 0.000003210 -0.000131678 -0.000109142 10 1 0.000128627 0.000027408 0.000109296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276324 RMS 0.000108137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190531 RMS 0.000078045 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.97D-06 DEPred=-5.94D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 8.4853D-01 9.2619D-02 Trust test= 1.68D+00 RLast= 3.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00205 0.01863 0.01924 0.02716 0.02728 Eigenvalues --- 0.02728 0.02977 0.14427 0.15999 0.16000 Eigenvalues --- 0.16000 0.16179 0.16470 0.21778 0.22000 Eigenvalues --- 0.27804 0.28225 0.28758 0.29108 0.34022 Eigenvalues --- 0.34457 0.37512 0.54663 0.91068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.76479598D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.15605 -2.15605 Iteration 1 RMS(Cart)= 0.03219413 RMS(Int)= 0.00045619 Iteration 2 RMS(Cart)= 0.00067490 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77719 0.00019 0.00165 0.00016 0.00182 2.77900 R2 2.52087 0.00007 -0.00225 0.00037 -0.00188 2.51900 R3 2.06766 -0.00007 -0.00008 -0.00036 -0.00044 2.06722 R4 2.52087 0.00007 -0.00224 0.00037 -0.00187 2.51900 R5 2.06766 -0.00007 -0.00008 -0.00035 -0.00043 2.06723 R6 2.04276 0.00001 0.00033 0.00032 0.00065 2.04340 R7 2.04108 0.00005 -0.00072 0.00040 -0.00032 2.04076 R8 2.04108 0.00005 -0.00072 0.00040 -0.00032 2.04076 R9 2.04276 0.00001 0.00033 0.00032 0.00065 2.04340 A1 2.17169 -0.00009 -0.00281 -0.00117 -0.00398 2.16770 A2 1.99678 -0.00001 -0.00025 -0.00042 -0.00067 1.99611 A3 2.11463 0.00010 0.00304 0.00163 0.00467 2.11930 A4 2.17168 -0.00009 -0.00280 -0.00117 -0.00397 2.16772 A5 1.99678 -0.00001 -0.00024 -0.00042 -0.00066 1.99612 A6 2.11463 0.00010 0.00302 0.00163 0.00465 2.11928 A7 2.15600 0.00001 0.00213 -0.00001 0.00211 2.15812 A8 2.14932 0.00010 0.00229 0.00110 0.00339 2.15270 A9 1.97783 -0.00011 -0.00443 -0.00105 -0.00549 1.97235 A10 2.14932 0.00010 0.00226 0.00110 0.00336 2.15268 A11 2.15601 0.00001 0.00211 -0.00002 0.00209 2.15810 A12 1.97782 -0.00011 -0.00439 -0.00104 -0.00543 1.97239 D1 -0.64821 -0.00010 -0.03443 -0.02613 -0.06056 -0.70877 D2 2.50755 -0.00012 -0.03263 -0.02956 -0.06219 2.44536 D3 2.50755 -0.00012 -0.03264 -0.02955 -0.06218 2.44537 D4 -0.61986 -0.00013 -0.03083 -0.03298 -0.06382 -0.68368 D5 0.00139 0.00001 0.00128 0.00124 0.00251 0.00390 D6 -3.13082 -0.00002 0.00452 -0.00442 0.00010 -3.13072 D7 3.12790 0.00003 -0.00066 0.00486 0.00420 3.13210 D8 -0.00431 -0.00001 0.00259 -0.00080 0.00179 -0.00252 D9 -3.13082 -0.00002 0.00454 -0.00444 0.00010 -3.13072 D10 0.00139 0.00001 0.00128 0.00124 0.00252 0.00391 D11 -0.00431 -0.00001 0.00259 -0.00080 0.00179 -0.00252 D12 3.12790 0.00003 -0.00067 0.00488 0.00421 3.13211 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.084006 0.001800 NO RMS Displacement 0.032231 0.001200 NO Predicted change in Energy=-1.651798D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017111 0.906915 -0.136302 2 6 0 -0.878050 -0.227545 0.136296 3 6 0 1.328840 0.900097 0.100758 4 6 0 -0.566364 -1.501728 -0.100761 5 1 0 -1.238638 -2.323686 0.095880 6 1 0 0.380598 -1.819925 -0.514609 7 1 0 1.858555 0.053108 0.514606 8 1 0 1.971937 1.745084 -0.095869 9 1 0 -0.483502 1.788046 -0.548216 10 1 0 -1.851450 0.054406 0.548217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470585 0.000000 3 C 1.332995 2.478548 0.000000 4 C 2.478561 1.332999 3.066132 0.000000 5 H 3.473844 2.127314 4.121255 1.079924 0.000000 6 H 2.776849 2.131559 2.945565 1.081322 1.802331 7 H 2.131568 2.776849 1.081323 2.945576 3.926460 8 H 2.127325 3.473844 1.079926 4.121260 5.186468 9 H 1.093928 2.164909 2.119953 3.321098 4.229826 10 H 2.164915 1.093930 3.321093 2.119946 2.497092 6 7 8 9 10 6 H 0.000000 7 H 2.598440 0.000000 8 H 3.926448 1.802309 0.000000 9 H 3.710155 3.102391 2.497127 0.000000 10 H 3.102379 3.710157 4.229838 2.465553 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 0.722050 0.550332 -0.138934 2 6 0 -0.722045 0.550326 0.138933 3 6 0 1.530106 -0.483648 0.095178 4 6 0 -1.530111 -0.483650 -0.095179 5 1 0 -2.591094 -0.465051 0.105332 6 1 0 -1.194825 -1.424156 -0.510255 7 1 0 1.194832 -1.424160 0.510251 8 1 0 2.591094 -0.465076 -0.105320 9 1 0 1.102162 1.489147 -0.552236 10 1 0 -1.102170 1.489135 0.552244 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3203335 5.6527988 4.6183227 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6396349812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_diene_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000615 0.000000 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RPM6) = 0.464652125983E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0035 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 -0.000789726 -0.000090872 -0.000174613 2 6 -0.000098058 0.000785624 0.000175236 3 6 0.001146782 0.000012312 0.000186069 4 6 0.000255098 -0.001110569 -0.000185232 5 1 -0.000276261 0.000009496 0.000086259 6 1 -0.000006039 0.000298936 -0.000036645 7 1 -0.000294310 -0.000064910 0.000036478 8 1 -0.000075897 0.000267206 -0.000087009 9 1 0.000100374 -0.000014002 0.000007783 10 1 0.000038038 -0.000093220 -0.000008325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146782 RMS 0.000381864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000787192 RMS 0.000241120 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.93D-05 DEPred=-1.65D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 8.4853D-01 3.7599D-01 Trust test= 1.17D+00 RLast= 1.25D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.01866 0.01951 0.02728 0.02728 Eigenvalues --- 0.02748 0.03050 0.15615 0.15999 0.16000 Eigenvalues --- 0.16000 0.16160 0.18478 0.22000 0.22488 Eigenvalues --- 0.27767 0.28225 0.28781 0.29108 0.34022 Eigenvalues --- 0.35079 0.39109 0.54663 0.81419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.83931986D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14861 0.00574 -0.15436 Iteration 1 RMS(Cart)= 0.01716636 RMS(Int)= 0.00012220 Iteration 2 RMS(Cart)= 0.00018869 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77900 0.00014 0.00039 0.00034 0.00073 2.77973 R2 2.51900 0.00079 -0.00044 0.00065 0.00021 2.51921 R3 2.06722 -0.00006 -0.00007 -0.00018 -0.00025 2.06697 R4 2.51900 0.00078 -0.00044 0.00065 0.00021 2.51921 R5 2.06723 -0.00006 -0.00007 -0.00018 -0.00025 2.06698 R6 2.04340 -0.00008 0.00012 -0.00011 0.00001 2.04341 R7 2.04076 0.00018 -0.00010 0.00029 0.00019 2.04095 R8 2.04076 0.00018 -0.00010 0.00029 0.00019 2.04095 R9 2.04340 -0.00008 0.00012 -0.00011 0.00001 2.04341 A1 2.16770 0.00021 -0.00079 -0.00009 -0.00089 2.16682 A2 1.99611 -0.00002 -0.00012 -0.00006 -0.00018 1.99593 A3 2.11930 -0.00019 0.00091 0.00013 0.00104 2.12034 A4 2.16772 0.00021 -0.00079 -0.00010 -0.00089 2.16683 A5 1.99612 -0.00002 -0.00012 -0.00007 -0.00018 1.99593 A6 2.11928 -0.00019 0.00091 0.00014 0.00105 2.12033 A7 2.15812 -0.00024 0.00047 -0.00090 -0.00044 2.15768 A8 2.15270 -0.00011 0.00067 -0.00012 0.00054 2.15325 A9 1.97235 0.00035 -0.00113 0.00101 -0.00013 1.97222 A10 2.15268 -0.00011 0.00066 -0.00012 0.00054 2.15323 A11 2.15810 -0.00023 0.00046 -0.00090 -0.00044 2.15766 A12 1.97239 0.00035 -0.00112 0.00100 -0.00012 1.97226 D1 -0.70877 -0.00011 -0.01146 -0.02159 -0.03305 -0.74182 D2 2.44536 -0.00007 -0.01158 -0.01950 -0.03108 2.41429 D3 2.44537 -0.00007 -0.01158 -0.01950 -0.03108 2.41429 D4 -0.68368 -0.00003 -0.01169 -0.01741 -0.02910 -0.71278 D5 0.00390 -0.00003 0.00046 -0.00026 0.00020 0.00411 D6 -3.13072 0.00004 0.00034 0.00261 0.00295 -3.12777 D7 3.13210 -0.00007 0.00058 -0.00249 -0.00191 3.13019 D8 -0.00252 0.00000 0.00045 0.00038 0.00083 -0.00169 D9 -3.13072 0.00004 0.00034 0.00261 0.00295 -3.12777 D10 0.00391 -0.00003 0.00047 -0.00026 0.00020 0.00411 D11 -0.00252 0.00000 0.00045 0.00038 0.00083 -0.00169 D12 3.13211 -0.00007 0.00058 -0.00250 -0.00192 3.13019 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.043714 0.001800 NO RMS Displacement 0.017185 0.001200 NO Predicted change in Energy=-4.879752D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019414 0.903991 -0.141832 2 6 0 -0.874671 -0.229106 0.141829 3 6 0 1.329235 0.904053 0.106239 4 6 0 -0.570119 -1.503033 -0.106240 5 1 0 -1.241492 -2.324550 0.095805 6 1 0 0.368977 -1.821105 -0.537741 7 1 0 1.857002 0.064685 0.537738 8 1 0 1.972114 1.748059 -0.095796 9 1 0 -0.480992 1.777315 -0.569950 10 1 0 -1.840432 0.054462 0.569950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470972 0.000000 3 C 1.333106 2.478410 0.000000 4 C 2.478422 1.333109 3.073558 0.000000 5 H 3.474166 2.127807 4.127060 1.080025 0.000000 6 H 2.775804 2.131417 2.960286 1.081326 1.802345 7 H 2.131427 2.775805 1.081327 2.960298 3.937564 8 H 2.127818 3.474166 1.080027 4.127064 5.191350 9 H 1.093795 2.165026 2.120553 3.314160 4.224558 10 H 2.165031 1.093798 3.314155 2.120546 2.498647 6 7 8 9 10 6 H 0.000000 7 H 2.631935 0.000000 8 H 3.937550 1.802322 0.000000 9 H 3.697583 3.102627 2.498682 0.000000 10 H 3.102615 3.697589 4.224571 2.472988 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 0.720931 0.547206 -0.145608 2 6 0 -0.720926 0.547199 0.145608 3 6 0 1.533635 -0.481014 0.098208 4 6 0 -1.533640 -0.481017 -0.098209 5 1 0 -2.593369 -0.462853 0.109389 6 1 0 -1.203881 -1.415272 -0.531444 7 1 0 1.203890 -1.415277 0.531439 8 1 0 2.593369 -0.462879 -0.109380 9 1 0 1.094299 1.481024 -0.575687 10 1 0 -1.094308 1.481013 0.575691 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3993888 5.6268257 4.6180356 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6247259599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_diene_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000436 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RPM6) = 0.464586155130E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 1.0035 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 -0.000532804 -0.000196484 0.000102615 2 6 0.000064316 0.000561341 -0.000102113 3 6 0.000830606 0.000076153 0.000280534 4 6 0.000119264 -0.000818429 -0.000280166 5 1 -0.000219348 0.000089093 0.000169681 6 1 0.000037734 0.000305482 0.000048317 7 1 -0.000290663 -0.000108920 -0.000048269 8 1 -0.000140204 0.000193453 -0.000170306 9 1 0.000098602 -0.000008800 -0.000049829 10 1 0.000032495 -0.000092890 0.000049535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830606 RMS 0.000293867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404295 RMS 0.000169340 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.60D-06 DEPred=-4.88D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-02 DXNew= 8.4853D-01 1.8742D-01 Trust test= 1.35D+00 RLast= 6.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.01867 0.02043 0.02728 0.02728 Eigenvalues --- 0.02736 0.03751 0.15789 0.15999 0.16000 Eigenvalues --- 0.16000 0.16195 0.18788 0.21863 0.22000 Eigenvalues --- 0.27453 0.28225 0.28778 0.29108 0.34022 Eigenvalues --- 0.34627 0.40547 0.54663 0.76911 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.88874181D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74328 -0.39872 -1.68774 1.34318 Iteration 1 RMS(Cart)= 0.01702540 RMS(Int)= 0.00011862 Iteration 2 RMS(Cart)= 0.00016272 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77973 -0.00008 0.00014 0.00021 0.00035 2.78009 R2 2.51921 0.00040 0.00091 -0.00055 0.00035 2.51956 R3 2.06697 -0.00003 -0.00029 0.00015 -0.00013 2.06684 R4 2.51921 0.00040 0.00091 -0.00055 0.00035 2.51956 R5 2.06698 -0.00003 -0.00029 0.00015 -0.00014 2.06684 R6 2.04341 -0.00008 0.00003 -0.00026 -0.00024 2.04317 R7 2.04095 0.00010 0.00048 -0.00027 0.00021 2.04116 R8 2.04095 0.00010 0.00048 -0.00027 0.00021 2.04116 R9 2.04341 -0.00008 0.00003 -0.00026 -0.00024 2.04317 A1 2.16682 0.00016 -0.00028 -0.00003 -0.00031 2.16651 A2 1.99593 0.00001 -0.00021 0.00041 0.00020 1.99613 A3 2.12034 -0.00016 0.00049 -0.00036 0.00013 2.12047 A4 2.16683 0.00015 -0.00028 -0.00004 -0.00032 2.16651 A5 1.99593 0.00001 -0.00021 0.00040 0.00019 1.99613 A6 2.12033 -0.00016 0.00050 -0.00036 0.00014 2.12046 A7 2.15768 -0.00023 -0.00092 -0.00081 -0.00173 2.15595 A8 2.15325 -0.00016 0.00015 -0.00089 -0.00074 2.15250 A9 1.97222 0.00039 0.00078 0.00170 0.00248 1.97470 A10 2.15323 -0.00016 0.00015 -0.00089 -0.00073 2.15249 A11 2.15766 -0.00023 -0.00092 -0.00080 -0.00172 2.15594 A12 1.97226 0.00039 0.00077 0.00169 0.00246 1.97472 D1 -0.74182 -0.00001 -0.02399 -0.00720 -0.03119 -0.77301 D2 2.41429 -0.00004 -0.02420 -0.00786 -0.03206 2.38223 D3 2.41429 -0.00004 -0.02420 -0.00787 -0.03206 2.38222 D4 -0.71278 -0.00007 -0.02441 -0.00853 -0.03294 -0.74572 D5 0.00411 0.00001 0.00022 0.00023 0.00045 0.00456 D6 -3.12777 -0.00007 -0.00059 -0.00029 -0.00088 -3.12866 D7 3.13019 0.00005 0.00044 0.00095 0.00139 3.13158 D8 -0.00169 -0.00003 -0.00038 0.00043 0.00005 -0.00164 D9 -3.12777 -0.00007 -0.00060 -0.00028 -0.00088 -3.12865 D10 0.00411 0.00001 0.00022 0.00023 0.00045 0.00456 D11 -0.00169 -0.00003 -0.00038 0.00043 0.00005 -0.00164 D12 3.13019 0.00005 0.00044 0.00094 0.00138 3.13157 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000169 0.000300 YES Maximum Displacement 0.042503 0.001800 NO RMS Displacement 0.017039 0.001200 NO Predicted change in Energy=-3.613740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021865 0.901064 -0.146200 2 6 0 -0.871259 -0.230809 0.146200 3 6 0 1.329735 0.908337 0.112829 4 6 0 -0.574171 -1.504511 -0.112829 5 1 0 -1.244873 -2.324821 0.096798 6 1 0 0.357758 -1.821263 -0.560233 7 1 0 1.854544 0.075629 0.560229 8 1 0 1.971582 1.751417 -0.096795 9 1 0 -0.477216 1.766389 -0.591580 10 1 0 -1.828929 0.053339 0.591580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471158 0.000000 3 C 1.333293 2.478536 0.000000 4 C 2.478541 1.333294 3.081821 0.000000 5 H 3.474191 2.127654 4.133059 1.080135 0.000000 6 H 2.774043 2.130511 2.974638 1.081201 1.803798 7 H 2.130516 2.774046 1.081201 2.974644 3.947571 8 H 2.127660 3.474193 1.080136 4.133060 5.196035 9 H 1.093725 2.165270 2.120735 3.307173 4.219142 10 H 2.165270 1.093726 3.307171 2.120733 2.498315 6 7 8 9 10 6 H 0.000000 7 H 2.663457 0.000000 8 H 3.947562 1.803787 0.000000 9 H 3.683669 3.102006 2.498330 0.000000 10 H 3.102001 3.683674 4.219149 2.482244 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 0.719820 0.543960 -0.151450 2 6 0 -0.719818 0.543956 0.151451 3 6 0 1.537555 -0.478260 0.101625 4 6 0 -1.537556 -0.478263 -0.101625 5 1 0 -2.595439 -0.459877 0.115718 6 1 0 -1.212205 -1.406073 -0.551412 7 1 0 1.212211 -1.406076 0.551408 8 1 0 2.595439 -0.459889 -0.115716 9 1 0 1.086719 1.471782 -0.599517 10 1 0 -1.086723 1.471778 0.599517 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4907112 5.5993828 4.6172576 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6109092795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_diene_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000439 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RPM6) = 0.464531565781E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 1.0035 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 -0.000226428 -0.000207807 0.000065121 2 6 0.000148142 0.000268256 -0.000064988 3 6 0.000308970 0.000023740 0.000098229 4 6 0.000048629 -0.000303142 -0.000098309 5 1 -0.000095908 0.000091097 0.000069116 6 1 0.000034162 0.000138753 0.000014318 7 1 -0.000128256 -0.000065963 -0.000014177 8 1 -0.000112204 0.000072564 -0.000069364 9 1 0.000017919 -0.000000452 -0.000010348 10 1 0.000004973 -0.000017046 0.000010402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308970 RMS 0.000128302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235683 RMS 0.000076392 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.46D-06 DEPred=-3.61D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 6.43D-02 DXNew= 8.4853D-01 1.9301D-01 Trust test= 1.51D+00 RLast= 6.43D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.01867 0.02054 0.02728 0.02728 Eigenvalues --- 0.02729 0.03833 0.11388 0.15884 0.15999 Eigenvalues --- 0.16000 0.16000 0.16312 0.21526 0.22000 Eigenvalues --- 0.27370 0.28225 0.28798 0.29108 0.34022 Eigenvalues --- 0.34546 0.39536 0.54663 0.78576 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.87203166D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54513 -0.69933 -0.01859 0.38942 -0.21664 Iteration 1 RMS(Cart)= 0.00340781 RMS(Int)= 0.00000482 Iteration 2 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78009 -0.00024 -0.00007 -0.00066 -0.00073 2.77936 R2 2.51956 0.00007 0.00026 0.00001 0.00027 2.51983 R3 2.06684 0.00000 0.00003 0.00001 0.00005 2.06689 R4 2.51956 0.00007 0.00026 0.00001 0.00027 2.51983 R5 2.06684 0.00000 0.00003 0.00001 0.00004 2.06689 R6 2.04317 -0.00002 -0.00021 0.00011 -0.00010 2.04307 R7 2.04116 0.00000 0.00007 -0.00007 0.00000 2.04116 R8 2.04116 0.00000 0.00007 -0.00007 0.00000 2.04116 R9 2.04317 -0.00002 -0.00021 0.00011 -0.00010 2.04307 A1 2.16651 0.00004 0.00037 -0.00012 0.00025 2.16676 A2 1.99613 -0.00001 0.00023 -0.00018 0.00004 1.99617 A3 2.12047 -0.00004 -0.00059 0.00030 -0.00029 2.12018 A4 2.16651 0.00004 0.00037 -0.00012 0.00025 2.16676 A5 1.99613 -0.00001 0.00022 -0.00018 0.00004 1.99617 A6 2.12046 -0.00004 -0.00059 0.00030 -0.00029 2.12018 A7 2.15595 -0.00009 -0.00103 -0.00002 -0.00104 2.15491 A8 2.15250 -0.00011 -0.00085 -0.00026 -0.00111 2.15139 A9 1.97470 0.00020 0.00187 0.00028 0.00216 1.97686 A10 2.15249 -0.00011 -0.00084 -0.00026 -0.00110 2.15139 A11 2.15594 -0.00009 -0.00102 -0.00002 -0.00103 2.15491 A12 1.97472 0.00020 0.00186 0.00028 0.00214 1.97686 D1 -0.77301 0.00000 -0.00490 -0.00136 -0.00626 -0.77927 D2 2.38223 -0.00001 -0.00522 -0.00104 -0.00626 2.37597 D3 2.38222 -0.00001 -0.00522 -0.00103 -0.00625 2.37598 D4 -0.74572 -0.00001 -0.00554 -0.00071 -0.00625 -0.75196 D5 0.00456 0.00001 -0.00009 0.00041 0.00032 0.00488 D6 -3.12866 -0.00002 -0.00050 0.00035 -0.00015 -3.12881 D7 3.13158 0.00001 0.00026 0.00005 0.00031 3.13189 D8 -0.00164 -0.00001 -0.00015 -0.00001 -0.00016 -0.00180 D9 -3.12865 -0.00002 -0.00050 0.00033 -0.00016 -3.12882 D10 0.00456 0.00001 -0.00009 0.00042 0.00032 0.00488 D11 -0.00164 -0.00001 -0.00015 -0.00001 -0.00017 -0.00181 D12 3.13157 0.00002 0.00025 0.00007 0.00032 3.13189 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.008271 0.001800 NO RMS Displacement 0.003408 0.001200 NO Predicted change in Energy=-7.238382D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022548 0.900085 -0.146933 2 6 0 -0.870152 -0.231244 0.146931 3 6 0 1.330122 0.909196 0.114261 4 6 0 -0.574918 -1.505085 -0.114263 5 1 0 -1.246406 -2.324274 0.097215 6 1 0 0.355766 -1.821145 -0.564608 7 1 0 1.853960 0.077535 0.564606 8 1 0 1.970685 1.752788 -0.097212 9 1 0 -0.476264 1.763921 -0.595555 10 1 0 -1.826305 0.052994 0.595558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470773 0.000000 3 C 1.333438 2.478482 0.000000 4 C 2.478482 1.333438 3.083854 0.000000 5 H 3.473664 2.127161 4.134503 1.080134 0.000000 6 H 2.773189 2.130011 2.977414 1.081146 1.805022 7 H 2.130011 2.773190 1.081146 2.977415 3.949609 8 H 2.127161 3.473664 1.080134 4.134504 5.197106 9 H 1.093749 2.164974 2.120713 3.305718 4.217391 10 H 2.164974 1.093749 3.305717 2.120714 2.497205 6 7 8 9 10 6 H 0.000000 7 H 2.669212 0.000000 8 H 3.949610 1.805021 0.000000 9 H 3.680479 3.101583 2.497205 0.000000 10 H 3.101583 3.680478 4.217389 2.483673 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 0.719396 0.543121 -0.152521 2 6 0 -0.719396 0.543121 0.152520 3 6 0 1.538528 -0.477729 0.102323 4 6 0 -1.538528 -0.477728 -0.102323 5 1 0 -2.595901 -0.458032 0.117370 6 1 0 -1.213640 -1.404132 -0.555203 7 1 0 1.213640 -1.404133 0.555204 8 1 0 2.595902 -0.458031 -0.117364 9 1 0 1.085056 1.469809 -0.603995 10 1 0 -1.085054 1.469808 0.603998 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5170792 5.5936151 4.6171845 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6098640591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_diene_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000099 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RPM6) = 0.464522575381E-01 A.U. after 9 cycles NFock= 8 Conv=0.72D-08 -V/T= 1.0035 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 0.000037419 0.000008043 0.000021681 2 6 0.000001112 -0.000038358 -0.000021593 3 6 0.000003354 0.000002946 0.000002588 4 6 -0.000002059 -0.000003738 -0.000002089 5 1 -0.000003878 0.000017051 0.000006040 6 1 0.000002234 0.000014263 0.000004826 7 1 -0.000013405 -0.000005610 -0.000005003 8 1 -0.000017530 -0.000000206 -0.000006287 9 1 -0.000001053 0.000006048 -0.000008899 10 1 -0.000006193 -0.000000439 0.000008737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038358 RMS 0.000013306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028883 RMS 0.000010572 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -8.99D-07 DEPred=-7.24D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.31D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.01867 0.02069 0.02728 0.02728 Eigenvalues --- 0.02745 0.03925 0.08736 0.15856 0.15999 Eigenvalues --- 0.16000 0.16000 0.16373 0.21609 0.22000 Eigenvalues --- 0.27360 0.28225 0.28843 0.29108 0.34022 Eigenvalues --- 0.34938 0.39250 0.54663 0.77712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.62464892D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00606 0.02890 -0.09224 0.04945 0.00784 Iteration 1 RMS(Cart)= 0.00059807 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77936 0.00001 -0.00005 0.00007 0.00002 2.77938 R2 2.51983 -0.00003 0.00002 -0.00003 -0.00002 2.51981 R3 2.06689 0.00001 0.00001 0.00003 0.00004 2.06693 R4 2.51983 -0.00003 0.00002 -0.00004 -0.00002 2.51981 R5 2.06689 0.00001 0.00001 0.00003 0.00004 2.06693 R6 2.04307 0.00000 -0.00001 0.00000 -0.00002 2.04305 R7 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04113 R8 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04113 R9 2.04307 0.00000 -0.00001 0.00000 -0.00002 2.04305 A1 2.16676 0.00000 0.00007 -0.00002 0.00005 2.16681 A2 1.99617 0.00000 0.00002 0.00000 0.00002 1.99619 A3 2.12018 0.00000 -0.00009 0.00002 -0.00008 2.12010 A4 2.16676 0.00000 0.00007 -0.00002 0.00005 2.16681 A5 1.99617 0.00000 0.00002 0.00000 0.00002 1.99619 A6 2.12018 0.00000 -0.00009 0.00002 -0.00008 2.12010 A7 2.15491 -0.00001 -0.00006 -0.00002 -0.00008 2.15483 A8 2.15139 -0.00001 -0.00009 -0.00004 -0.00013 2.15126 A9 1.97686 0.00002 0.00015 0.00006 0.00021 1.97707 A10 2.15139 -0.00001 -0.00009 -0.00004 -0.00013 2.15126 A11 2.15491 -0.00001 -0.00006 -0.00002 -0.00008 2.15483 A12 1.97686 0.00002 0.00015 0.00006 0.00021 1.97707 D1 -0.77927 0.00001 0.00124 0.00000 0.00124 -0.77803 D2 2.37597 0.00000 0.00111 -0.00005 0.00106 2.37703 D3 2.37598 0.00000 0.00111 -0.00006 0.00105 2.37702 D4 -0.75196 0.00000 0.00098 -0.00011 0.00087 -0.75110 D5 0.00488 0.00000 -0.00001 -0.00006 -0.00007 0.00481 D6 -3.12881 -0.00001 -0.00020 0.00007 -0.00013 -3.12894 D7 3.13189 0.00001 0.00013 0.00001 0.00014 3.13202 D8 -0.00180 0.00000 -0.00006 0.00013 0.00007 -0.00173 D9 -3.12882 0.00000 -0.00020 0.00008 -0.00012 -3.12894 D10 0.00488 0.00000 -0.00001 -0.00006 -0.00007 0.00481 D11 -0.00181 0.00000 -0.00006 0.00014 0.00007 -0.00173 D12 3.13189 0.00001 0.00013 0.00000 0.00013 3.13202 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001501 0.001800 YES RMS Displacement 0.000598 0.001200 YES Predicted change in Energy=-1.310825D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4708 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3334 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0937 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3334 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0937 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0811 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0801 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0801 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.1461 -DE/DX = 0.0 ! ! A2 A(2,1,9) 114.372 -DE/DX = 0.0 ! ! A3 A(3,1,9) 121.4772 -DE/DX = 0.0 ! ! A4 A(1,2,4) 124.1461 -DE/DX = 0.0 ! ! A5 A(1,2,10) 114.372 -DE/DX = 0.0 ! ! A6 A(4,2,10) 121.4772 -DE/DX = 0.0 ! ! A7 A(1,3,7) 123.4672 -DE/DX = 0.0 ! ! A8 A(1,3,8) 123.2658 -DE/DX = 0.0 ! ! A9 A(7,3,8) 113.2656 -DE/DX = 0.0 ! ! A10 A(2,4,5) 123.2658 -DE/DX = 0.0 ! ! A11 A(2,4,6) 123.4672 -DE/DX = 0.0 ! ! A12 A(5,4,6) 113.2657 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -44.6491 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) 136.1331 -DE/DX = 0.0 ! ! D3 D(9,1,2,4) 136.1334 -DE/DX = 0.0 ! ! D4 D(9,1,2,10) -43.0844 -DE/DX = 0.0 ! ! D5 D(2,1,3,7) 0.2797 -DE/DX = 0.0 ! ! D6 D(2,1,3,8) -179.2676 -DE/DX = 0.0 ! ! D7 D(9,1,3,7) 179.444 -DE/DX = 0.0 ! ! D8 D(9,1,3,8) -0.1033 -DE/DX = 0.0 ! ! D9 D(1,2,4,5) -179.268 -DE/DX = 0.0 ! ! D10 D(1,2,4,6) 0.2797 -DE/DX = 0.0 ! ! D11 D(10,2,4,5) -0.1034 -DE/DX = 0.0 ! ! D12 D(10,2,4,6) 179.4443 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022548 0.900085 -0.146933 2 6 0 -0.870152 -0.231244 0.146931 3 6 0 1.330122 0.909196 0.114261 4 6 0 -0.574918 -1.505085 -0.114263 5 1 0 -1.246406 -2.324274 0.097215 6 1 0 0.355766 -1.821145 -0.564608 7 1 0 1.853960 0.077535 0.564606 8 1 0 1.970685 1.752788 -0.097212 9 1 0 -0.476264 1.763921 -0.595555 10 1 0 -1.826305 0.052994 0.595558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470773 0.000000 3 C 1.333438 2.478482 0.000000 4 C 2.478482 1.333438 3.083854 0.000000 5 H 3.473664 2.127161 4.134503 1.080134 0.000000 6 H 2.773189 2.130011 2.977414 1.081146 1.805022 7 H 2.130011 2.773190 1.081146 2.977415 3.949609 8 H 2.127161 3.473664 1.080134 4.134504 5.197106 9 H 1.093749 2.164974 2.120713 3.305718 4.217391 10 H 2.164974 1.093749 3.305717 2.120714 2.497205 6 7 8 9 10 6 H 0.000000 7 H 2.669212 0.000000 8 H 3.949610 1.805021 0.000000 9 H 3.680479 3.101583 2.497205 0.000000 10 H 3.101583 3.680478 4.217389 2.483673 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 0.719396 0.543121 -0.152521 2 6 0 -0.719396 0.543121 0.152520 3 6 0 1.538528 -0.477729 0.102323 4 6 0 -1.538528 -0.477728 -0.102323 5 1 0 -2.595901 -0.458032 0.117370 6 1 0 -1.213640 -1.404132 -0.555203 7 1 0 1.213640 -1.404133 0.555204 8 1 0 2.595902 -0.458031 -0.117364 9 1 0 1.085056 1.469809 -0.603995 10 1 0 -1.085054 1.469808 0.603998 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5170792 5.5936151 4.6171845 ********************************************************************** 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 -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 Alpha occ. eigenvalues -- -0.54481 -0.53674 -0.47186 -0.43497 -0.41328 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01946 0.06357 0.15998 0.19576 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23591 Alpha virt. eigenvalues -- 0.24262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112700 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112701 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331150 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331150 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851162 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846222 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 0.846222 0.000000 0.000000 0.000000 8 H 0.000000 0.851162 0.000000 0.000000 9 H 0.000000 0.000000 0.858766 0.000000 10 H 0.000000 0.000000 0.000000 0.858766 Mulliken charges: 1 1 C -0.112700 2 C -0.112701 3 C -0.331150 4 C -0.331150 5 H 0.148838 6 H 0.153778 7 H 0.153778 8 H 0.148838 9 H 0.141234 10 H 0.141234 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028534 2 C 0.028533 3 C -0.028534 4 C -0.028533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.060986405908D+01 E-N=-1.143402740984D+02 KE=-1.311226991694D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C4H6|TFI15|09-Feb-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.0225476912,0.9000848274,-0.1469328404|C,-0.870151509 7,-0.2312436747,0.1469310194|C,1.3301221716,0.9091959627,0.1142611917| C,-0.5749182043,-1.5050848837,-0.1142634468|H,-1.2464062934,-2.3242736 63,0.0972153699|H,0.3557659417,-1.821144528,-0.5646082729|H,1.85396018 2,0.0775346861,0.5646060628|H,1.9706854906,1.7527880261,-0.097211809|H ,-0.476264068,1.763920755,-0.5955549204|H,-1.8263054016,0.052994492,0. 5955576457||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|RMSD=7.198 e-009|RMSF=1.331e-005|Dipole=-0.0440944,0.0347947,0.0000033|PG=C01 [X( C4H6)]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 14:55:26 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_diene_3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0225476912,0.9000848274,-0.1469328404 C,0,-0.8701515097,-0.2312436747,0.1469310194 C,0,1.3301221716,0.9091959627,0.1142611917 C,0,-0.5749182043,-1.5050848837,-0.1142634468 H,0,-1.2464062934,-2.324273663,0.0972153699 H,0,0.3557659417,-1.821144528,-0.5646082729 H,0,1.853960182,0.0775346861,0.5646060628 H,0,1.9706854906,1.7527880261,-0.097211809 H,0,-0.476264068,1.763920755,-0.5955549204 H,0,-1.8263054016,0.052994492,0.5955576457 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4708 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3334 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.3334 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0937 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0811 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0801 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.1461 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 114.372 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 121.4772 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 124.1461 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 114.372 calculate D2E/DX2 analytically ! ! A6 A(4,2,10) 121.4772 calculate D2E/DX2 analytically ! ! A7 A(1,3,7) 123.4672 calculate D2E/DX2 analytically ! ! A8 A(1,3,8) 123.2658 calculate D2E/DX2 analytically ! ! A9 A(7,3,8) 113.2656 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 123.2658 calculate D2E/DX2 analytically ! ! A11 A(2,4,6) 123.4672 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 113.2657 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -44.6491 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,10) 136.1331 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,4) 136.1334 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,10) -43.0844 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,7) 0.2797 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,8) -179.2676 calculate D2E/DX2 analytically ! ! D7 D(9,1,3,7) 179.444 calculate D2E/DX2 analytically ! ! D8 D(9,1,3,8) -0.1033 calculate D2E/DX2 analytically ! ! D9 D(1,2,4,5) -179.268 calculate D2E/DX2 analytically ! ! D10 D(1,2,4,6) 0.2797 calculate D2E/DX2 analytically ! ! D11 D(10,2,4,5) -0.1034 calculate D2E/DX2 analytically ! ! D12 D(10,2,4,6) 179.4443 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022548 0.900085 -0.146933 2 6 0 -0.870152 -0.231244 0.146931 3 6 0 1.330122 0.909196 0.114261 4 6 0 -0.574918 -1.505085 -0.114263 5 1 0 -1.246406 -2.324274 0.097215 6 1 0 0.355766 -1.821145 -0.564608 7 1 0 1.853960 0.077535 0.564606 8 1 0 1.970685 1.752788 -0.097212 9 1 0 -0.476264 1.763921 -0.595555 10 1 0 -1.826305 0.052994 0.595558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470773 0.000000 3 C 1.333438 2.478482 0.000000 4 C 2.478482 1.333438 3.083854 0.000000 5 H 3.473664 2.127161 4.134503 1.080134 0.000000 6 H 2.773189 2.130011 2.977414 1.081146 1.805022 7 H 2.130011 2.773190 1.081146 2.977415 3.949609 8 H 2.127161 3.473664 1.080134 4.134504 5.197106 9 H 1.093749 2.164974 2.120713 3.305718 4.217391 10 H 2.164974 1.093749 3.305717 2.120714 2.497205 6 7 8 9 10 6 H 0.000000 7 H 2.669212 0.000000 8 H 3.949610 1.805021 0.000000 9 H 3.680479 3.101583 2.497205 0.000000 10 H 3.101583 3.680478 4.217389 2.483673 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 0.719396 0.543121 -0.152521 2 6 0 -0.719396 0.543121 0.152520 3 6 0 1.538528 -0.477729 0.102323 4 6 0 -1.538528 -0.477728 -0.102323 5 1 0 -2.595901 -0.458032 0.117370 6 1 0 -1.213640 -1.404132 -0.555203 7 1 0 1.213640 -1.404133 0.555204 8 1 0 2.595902 -0.458031 -0.117364 9 1 0 1.085056 1.469809 -0.603995 10 1 0 -1.085054 1.469808 0.603998 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5170792 5.5936151 4.6171845 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6098640591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_diene_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RPM6) = 0.464522575379E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.75D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.85D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 Alpha occ. eigenvalues -- -0.54481 -0.53674 -0.47186 -0.43497 -0.41328 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01946 0.06357 0.15998 0.19576 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23591 Alpha virt. eigenvalues -- 0.24262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112700 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112701 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331150 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331150 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851162 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846222 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 0.846222 0.000000 0.000000 0.000000 8 H 0.000000 0.851162 0.000000 0.000000 9 H 0.000000 0.000000 0.858766 0.000000 10 H 0.000000 0.000000 0.000000 0.858766 Mulliken charges: 1 1 C -0.112700 2 C -0.112701 3 C -0.331150 4 C -0.331150 5 H 0.148838 6 H 0.153778 7 H 0.153778 8 H 0.148838 9 H 0.141234 10 H 0.141234 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028534 2 C 0.028533 3 C -0.028534 4 C -0.028533 APT charges: 1 1 C -0.085357 2 C -0.085357 3 C -0.427478 4 C -0.427478 5 H 0.195528 6 H 0.168171 7 H 0.168171 8 H 0.195528 9 H 0.149128 10 H 0.149128 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063771 2 C 0.063770 3 C -0.063779 4 C -0.063779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.060986405908D+01 E-N=-1.143402741015D+02 KE=-1.311226991610D+01 Exact polarizability: 50.204 0.000 36.596 3.210 0.000 11.238 Approx polarizability: 30.368 0.000 29.161 1.598 0.000 7.195 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.6570 -0.2768 -0.0667 1.7119 2.1662 6.1229 Low frequencies --- 77.8325 282.0034 431.2522 Diagonal vibrational polarizability: 1.8281582 2.9995156 5.6181200 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 77.8321 282.0034 431.2522 Red. masses -- 1.6805 2.2344 1.3836 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1994 0.7321 7.4249 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.11 0.02 -0.08 0.08 0.05 0.07 -0.07 2 6 -0.02 0.06 -0.11 -0.02 -0.08 -0.08 0.05 -0.07 -0.07 3 6 -0.07 -0.06 -0.08 0.20 0.05 -0.02 -0.04 0.02 0.04 4 6 0.07 -0.06 0.08 -0.20 0.05 0.02 -0.04 -0.02 0.04 5 1 0.04 -0.05 -0.07 -0.22 0.35 -0.07 0.04 -0.02 0.49 6 1 0.17 -0.18 0.39 -0.38 -0.11 0.22 -0.27 0.07 -0.29 7 1 -0.17 -0.18 -0.39 0.38 -0.11 -0.22 -0.27 -0.07 -0.29 8 1 -0.04 -0.05 0.07 0.22 0.35 0.07 0.04 0.02 0.49 9 1 0.15 0.17 0.44 -0.03 0.04 0.25 0.12 0.16 0.20 10 1 -0.15 0.17 -0.44 0.03 0.04 -0.25 0.12 -0.16 0.20 4 5 6 A A A Frequencies -- 601.7787 675.1919 915.3991 Red. masses -- 1.7104 1.3263 1.5076 Frc consts -- 0.3649 0.3562 0.7443 IR Inten -- 1.8426 0.5701 5.0041 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 0.02 0.03 0.02 0.11 -0.08 -0.01 0.02 2 6 0.09 -0.14 0.02 -0.03 0.02 -0.11 0.08 -0.01 -0.02 3 6 -0.05 0.03 -0.02 0.02 -0.02 -0.01 -0.12 -0.01 0.03 4 6 -0.05 -0.03 -0.02 -0.02 -0.02 0.01 0.12 -0.01 -0.03 5 1 -0.11 0.38 -0.29 0.08 -0.17 0.52 0.14 0.52 0.16 6 1 -0.26 -0.24 0.28 -0.15 0.12 -0.36 -0.36 -0.16 0.02 7 1 -0.26 0.24 0.28 0.15 0.12 0.36 0.36 -0.16 -0.02 8 1 -0.11 -0.38 -0.29 -0.08 -0.17 -0.52 -0.14 0.52 -0.16 9 1 -0.02 0.12 -0.07 0.08 -0.01 0.08 0.02 -0.06 -0.03 10 1 -0.02 -0.12 -0.07 -0.08 -0.01 -0.08 -0.02 -0.06 0.03 7 8 9 A A A Frequencies -- 935.3019 972.9030 1038.6603 Red. masses -- 1.1660 1.3853 1.5465 Frc consts -- 0.6010 0.7726 0.9830 IR Inten -- 28.9654 4.8008 38.6654 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.07 -0.05 -0.05 -0.11 -0.07 -0.08 0.00 2 6 0.01 -0.02 0.07 0.05 -0.05 0.11 -0.07 0.08 0.00 3 6 0.01 0.00 -0.03 -0.01 0.02 0.02 0.10 0.03 -0.04 4 6 0.01 0.00 -0.03 0.01 0.02 -0.02 0.10 -0.03 -0.04 5 1 0.06 0.03 0.23 0.03 -0.02 0.08 0.12 0.42 0.20 6 1 -0.15 0.05 -0.22 0.00 0.10 -0.20 -0.34 -0.20 0.09 7 1 -0.15 -0.05 -0.22 0.00 0.10 0.20 -0.34 0.20 0.09 8 1 0.06 -0.03 0.23 -0.03 -0.02 -0.08 0.12 -0.42 0.20 9 1 -0.20 -0.19 -0.54 0.05 0.26 0.60 -0.19 0.08 0.20 10 1 -0.20 0.19 -0.54 -0.05 0.26 -0.60 -0.19 -0.08 0.20 10 11 12 A A A Frequencies -- 1045.2138 1046.9017 1136.8850 Red. masses -- 1.3421 1.3378 1.6111 Frc consts -- 0.8639 0.8639 1.2269 IR Inten -- 18.1548 134.8275 0.0663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 -0.01 -0.02 -0.03 0.11 0.06 -0.09 2 6 0.00 -0.01 0.03 -0.01 0.02 -0.03 -0.11 0.06 0.09 3 6 0.02 0.04 0.11 0.03 0.05 0.10 0.02 -0.05 0.02 4 6 -0.02 0.04 -0.11 0.03 -0.05 0.10 -0.02 -0.05 -0.02 5 1 0.09 -0.18 0.43 -0.08 0.21 -0.42 -0.04 0.04 -0.01 6 1 0.09 -0.19 0.46 -0.13 0.18 -0.46 -0.27 -0.12 0.00 7 1 -0.09 -0.19 -0.46 -0.13 -0.18 -0.46 0.27 -0.12 0.00 8 1 -0.09 -0.18 -0.43 -0.08 -0.21 -0.42 0.04 0.04 0.01 9 1 -0.02 0.00 -0.02 -0.02 -0.02 -0.04 0.61 -0.11 0.00 10 1 0.02 0.00 0.02 -0.02 0.02 -0.04 -0.61 -0.11 0.00 13 14 15 A A A Frequencies -- 1259.3189 1285.9156 1328.6341 Red. masses -- 1.1427 1.3863 1.0873 Frc consts -- 1.0677 1.3506 1.1309 IR Inten -- 0.3128 0.2114 10.9286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 -0.09 -0.05 0.03 -0.03 0.03 0.00 2 6 -0.04 0.01 0.03 0.09 -0.05 -0.03 -0.03 -0.03 0.00 3 6 0.01 0.05 -0.03 0.02 0.06 -0.02 -0.02 0.03 -0.01 4 6 0.01 -0.05 -0.03 -0.02 0.06 0.02 -0.02 -0.03 -0.01 5 1 0.00 -0.05 -0.02 0.01 0.08 0.03 0.03 0.46 0.18 6 1 -0.19 -0.12 -0.01 0.33 0.16 0.02 0.46 0.15 -0.04 7 1 -0.19 0.12 -0.01 -0.33 0.16 -0.02 0.46 -0.15 -0.04 8 1 0.00 0.05 -0.02 -0.01 0.08 -0.03 0.03 -0.46 0.18 9 1 0.60 -0.28 -0.03 0.50 -0.29 -0.01 0.14 -0.04 -0.02 10 1 0.60 0.28 -0.03 -0.50 -0.29 0.01 0.14 0.04 -0.02 16 17 18 A A A Frequencies -- 1350.5104 1778.3490 1789.4347 Red. masses -- 1.2727 8.4039 9.0931 Frc consts -- 1.3676 15.6590 17.1551 IR Inten -- 24.4678 2.3431 0.9407 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.02 0.27 -0.33 0.07 0.37 -0.28 0.05 2 6 0.08 0.00 -0.02 0.27 0.33 0.07 -0.37 -0.28 -0.05 3 6 -0.03 0.06 -0.02 -0.24 0.30 -0.07 -0.24 0.29 -0.07 4 6 0.03 0.06 0.02 -0.24 -0.30 -0.07 0.24 0.29 0.07 5 1 -0.02 -0.49 -0.20 -0.20 0.03 0.08 0.19 0.01 -0.02 6 1 -0.42 -0.12 0.04 0.11 -0.16 -0.10 -0.11 0.18 0.08 7 1 0.42 -0.12 -0.04 0.11 0.16 -0.10 0.11 0.18 -0.08 8 1 0.02 -0.49 0.20 -0.20 -0.03 0.08 -0.19 0.01 0.02 9 1 0.09 -0.06 0.00 -0.23 -0.06 0.10 0.01 -0.20 0.09 10 1 -0.09 -0.06 0.00 -0.23 0.06 0.10 -0.01 -0.20 -0.09 19 20 21 A A A Frequencies -- 2721.5315 2723.5563 2746.5697 Red. masses -- 1.0804 1.0833 1.0828 Frc consts -- 4.7146 4.7345 4.8126 IR Inten -- 34.6015 0.0589 73.5063 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.00 0.02 -0.01 0.02 0.04 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.02 0.01 0.02 -0.04 -0.02 3 6 -0.04 -0.03 0.02 -0.04 -0.03 0.02 0.03 0.02 -0.01 4 6 -0.04 0.03 0.02 0.04 -0.03 -0.02 0.03 -0.02 -0.01 5 1 0.39 0.02 -0.07 -0.42 -0.02 0.08 -0.29 -0.01 0.05 6 1 0.11 -0.38 -0.18 -0.11 0.39 0.18 -0.05 0.21 0.10 7 1 0.11 0.38 -0.18 0.11 0.39 -0.18 -0.05 -0.21 0.10 8 1 0.39 -0.02 -0.07 0.42 -0.02 -0.08 -0.29 0.01 0.05 9 1 -0.13 -0.33 0.16 -0.12 -0.29 0.14 -0.19 -0.50 0.24 10 1 -0.13 0.33 0.16 0.12 -0.29 -0.14 -0.19 0.50 0.24 22 23 24 A A A Frequencies -- 2752.6377 2784.5535 2790.5848 Red. masses -- 1.0853 1.0550 1.0545 Frc consts -- 4.8450 4.8196 4.8380 IR Inten -- 128.2808 140.9042 74.7652 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.02 -0.01 -0.03 0.04 -0.01 0.03 -0.04 0.01 4 6 -0.03 0.02 0.01 -0.03 -0.04 -0.01 -0.03 -0.04 -0.01 5 1 0.24 0.01 -0.04 0.49 -0.01 -0.10 0.49 -0.01 -0.10 6 1 0.05 -0.20 -0.09 -0.15 0.42 0.21 -0.15 0.43 0.21 7 1 -0.05 -0.20 0.09 -0.15 -0.42 0.21 0.15 0.43 -0.21 8 1 -0.24 0.01 0.04 0.49 0.01 -0.10 -0.49 -0.01 0.10 9 1 -0.20 -0.53 0.26 -0.01 -0.04 0.02 0.00 0.02 -0.01 10 1 0.20 -0.53 -0.26 -0.01 0.04 0.02 0.00 0.02 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.87482 322.64308 390.87483 X 0.99998 0.00000 -0.00661 Y 0.00000 1.00000 0.00000 Z 0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03266 0.26845 0.22159 Rotational constants (GHZ): 21.51708 5.59362 4.61718 Zero-point vibrational energy 206181.9 (Joules/Mol) 49.27865 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.98 405.74 620.47 865.82 971.45 (Kelvin) 1317.05 1345.69 1399.79 1494.40 1503.83 1506.26 1635.72 1811.88 1850.14 1911.61 1943.08 2558.64 2574.59 3915.67 3918.59 3951.70 3960.43 4006.35 4015.02 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051312 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130844 Sum of electronic and thermal Free Energies= 0.097764 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 69.623 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.865 Vibration 1 0.599 1.964 3.945 Vibration 2 0.681 1.707 1.521 Vibration 3 0.792 1.402 0.855 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.250214D-23 -23.601689 -54.344897 Total V=0 0.330957D+13 12.519771 28.827839 Vib (Bot) 0.435168D-35 -35.361343 -81.422502 Vib (Bot) 1 0.264687D+01 0.422733 0.973380 Vib (Bot) 2 0.681049D+00 -0.166822 -0.384122 Vib (Bot) 3 0.403635D+00 -0.394011 -0.907244 Vib (Bot) 4 0.247677D+00 -0.606115 -1.395631 Vib (V=0) 0.575595D+01 0.760117 1.750234 Vib (V=0) 1 0.319369D+01 0.504292 1.161176 Vib (V=0) 2 0.134488D+01 0.128685 0.296307 Vib (V=0) 3 0.114259D+01 0.057890 0.133297 Vib (V=0) 4 0.105798D+01 0.024478 0.056363 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368165D+05 4.566042 10.513701 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037417 0.000008043 0.000021681 2 6 0.000001113 -0.000038357 -0.000021595 3 6 0.000003354 0.000002945 0.000002588 4 6 -0.000002059 -0.000003738 -0.000002089 5 1 -0.000003878 0.000017051 0.000006041 6 1 0.000002233 0.000014263 0.000004825 7 1 -0.000013405 -0.000005610 -0.000005004 8 1 -0.000017530 -0.000000205 -0.000006287 9 1 -0.000001053 0.000006048 -0.000008899 10 1 -0.000006193 -0.000000439 0.000008738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038357 RMS 0.000013306 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028882 RMS 0.000010571 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01926 0.02098 0.02549 0.02713 Eigenvalues --- 0.04658 0.04742 0.08558 0.08610 0.10477 Eigenvalues --- 0.10539 0.10951 0.11244 0.13354 0.14006 Eigenvalues --- 0.26892 0.26925 0.27510 0.27647 0.28096 Eigenvalues --- 0.28163 0.42690 0.77713 0.78876 Angle between quadratic step and forces= 79.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064282 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77936 0.00001 0.00000 0.00002 0.00002 2.77938 R2 2.51983 -0.00003 0.00000 -0.00002 -0.00002 2.51982 R3 2.06689 0.00001 0.00000 0.00004 0.00004 2.06692 R4 2.51983 -0.00003 0.00000 -0.00002 -0.00002 2.51982 R5 2.06689 0.00001 0.00000 0.00004 0.00004 2.06692 R6 2.04307 0.00000 0.00000 -0.00002 -0.00002 2.04305 R7 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R8 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R9 2.04307 0.00000 0.00000 -0.00002 -0.00002 2.04305 A1 2.16676 0.00000 0.00000 0.00004 0.00004 2.16680 A2 1.99617 0.00000 0.00000 0.00001 0.00001 1.99617 A3 2.12018 0.00000 0.00000 -0.00004 -0.00004 2.12013 A4 2.16676 0.00000 0.00000 0.00004 0.00004 2.16680 A5 1.99617 0.00000 0.00000 0.00001 0.00001 1.99617 A6 2.12018 0.00000 0.00000 -0.00004 -0.00004 2.12013 A7 2.15491 -0.00001 0.00000 -0.00008 -0.00008 2.15483 A8 2.15139 -0.00001 0.00000 -0.00014 -0.00014 2.15126 A9 1.97686 0.00002 0.00000 0.00022 0.00022 1.97708 A10 2.15139 -0.00001 0.00000 -0.00013 -0.00013 2.15126 A11 2.15491 -0.00001 0.00000 -0.00008 -0.00008 2.15483 A12 1.97686 0.00002 0.00000 0.00022 0.00022 1.97708 D1 -0.77927 0.00001 0.00000 0.00130 0.00130 -0.77798 D2 2.37597 0.00000 0.00000 0.00113 0.00113 2.37710 D3 2.37598 0.00000 0.00000 0.00112 0.00112 2.37710 D4 -0.75196 0.00000 0.00000 0.00095 0.00095 -0.75101 D5 0.00488 0.00000 0.00000 -0.00004 -0.00004 0.00484 D6 -3.12881 -0.00001 0.00000 -0.00012 -0.00012 -3.12893 D7 3.13189 0.00001 0.00000 0.00014 0.00014 3.13203 D8 -0.00180 0.00000 0.00000 0.00007 0.00007 -0.00174 D9 -3.12882 0.00000 0.00000 -0.00011 -0.00011 -3.12893 D10 0.00488 0.00000 0.00000 -0.00004 -0.00004 0.00484 D11 -0.00181 0.00000 0.00000 0.00007 0.00007 -0.00174 D12 3.13189 0.00001 0.00000 0.00014 0.00014 3.13203 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001616 0.001800 YES RMS Displacement 0.000643 0.001200 YES Predicted change in Energy=-1.336876D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4708 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3334 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0937 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3334 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0937 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0811 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0801 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0801 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.1461 -DE/DX = 0.0 ! ! A2 A(2,1,9) 114.372 -DE/DX = 0.0 ! ! A3 A(3,1,9) 121.4772 -DE/DX = 0.0 ! ! A4 A(1,2,4) 124.1461 -DE/DX = 0.0 ! ! A5 A(1,2,10) 114.372 -DE/DX = 0.0 ! ! A6 A(4,2,10) 121.4772 -DE/DX = 0.0 ! ! A7 A(1,3,7) 123.4672 -DE/DX = 0.0 ! ! A8 A(1,3,8) 123.2658 -DE/DX = 0.0 ! ! A9 A(7,3,8) 113.2656 -DE/DX = 0.0 ! ! A10 A(2,4,5) 123.2658 -DE/DX = 0.0 ! ! A11 A(2,4,6) 123.4672 -DE/DX = 0.0 ! ! A12 A(5,4,6) 113.2657 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -44.6491 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) 136.1331 -DE/DX = 0.0 ! ! D3 D(9,1,2,4) 136.1334 -DE/DX = 0.0 ! ! D4 D(9,1,2,10) -43.0844 -DE/DX = 0.0 ! ! D5 D(2,1,3,7) 0.2797 -DE/DX = 0.0 ! ! D6 D(2,1,3,8) -179.2676 -DE/DX = 0.0 ! ! D7 D(9,1,3,7) 179.444 -DE/DX = 0.0 ! ! D8 D(9,1,3,8) -0.1033 -DE/DX = 0.0 ! ! D9 D(1,2,4,5) -179.268 -DE/DX = 0.0 ! ! D10 D(1,2,4,6) 0.2797 -DE/DX = 0.0 ! ! D11 D(10,2,4,5) -0.1034 -DE/DX = 0.0 ! ! D12 D(10,2,4,6) 179.4443 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C4H6|TFI15|09-Feb-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.0225476912,0.9000848274,-0.1469328404|C,-0.8701 515097,-0.2312436747,0.1469310194|C,1.3301221716,0.9091959627,0.114261 1917|C,-0.5749182043,-1.5050848837,-0.1142634468|H,-1.2464062934,-2.32 4273663,0.0972153699|H,0.3557659417,-1.821144528,-0.5646082729|H,1.853 960182,0.0775346861,0.5646060628|H,1.9706854906,1.7527880261,-0.097211 809|H,-0.476264068,1.763920755,-0.5955549204|H,-1.8263054016,0.0529944 92,0.5955576457||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|RMSD= 1.385e-009|RMSF=1.331e-005|ZeroPoint=0.0785305|Thermal=0.0834475|Dipol e=-0.0440944,0.0347947,0.0000033|DipoleDeriv=-0.0875346,0.1141199,-0.0 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LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 14:55:30 2018.