Entering Link 1 = C:\G09W\l1.exe PID= 1064. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 02-Dec-2012 ****************************************** %chk=H:\desktop\1.PhysComp\Diels-Alder\Day 5\butadiene_opt_maw.chk --------- # opt am1 --------- 1/14=-1,18=20,19=15,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- butadiene_opt_am1_maw --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -4.15765 -6.06092 0.08421 H -5.10227 -6.60479 0.21874 H -3.375 -6.62743 -0.438 C -3.9728 -4.79342 0.52675 H -3.26003 -4.28277 -0.16548 C -3.42813 -4.79342 1.96722 C -3.1612 -5.9089 2.63243 H -3.27872 -3.79466 2.39887 H -2.77278 -5.9089 3.65971 H -3.31061 -6.90767 2.20078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.1171 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.3259 estimate D2E/DX2 ! ! R7 R(6,8) 1.0983 estimate D2E/DX2 ! ! R8 R(7,9) 1.0983 estimate D2E/DX2 ! ! R9 R(7,10) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.5661 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.7159 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.718 estimate D2E/DX2 ! ! A4 A(1,4,5) 108.1922 estimate D2E/DX2 ! ! A5 A(1,4,6) 110.7128 estimate D2E/DX2 ! ! A6 A(5,4,6) 110.7282 estimate D2E/DX2 ! ! A7 A(4,6,7) 122.7159 estimate D2E/DX2 ! ! A8 A(4,6,8) 114.5661 estimate D2E/DX2 ! ! A9 A(7,6,8) 122.718 estimate D2E/DX2 ! ! A10 A(6,7,9) 122.7159 estimate D2E/DX2 ! ! A11 A(6,7,10) 122.718 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.5661 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -148.6066 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 89.8889 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 31.392 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -90.1125 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 1.48 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -178.5187 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -118.5183 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 61.483 estimate D2E/DX2 ! ! D9 D(4,6,7,9) -179.9988 estimate D2E/DX2 ! ! D10 D(4,6,7,10) 0.0016 estimate D2E/DX2 ! ! D11 D(8,6,7,9) -0.0002 estimate D2E/DX2 ! ! D12 D(8,6,7,10) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.157651 -6.060924 0.084215 2 1 0 -5.102269 -6.604788 0.218741 3 1 0 -3.374996 -6.627426 -0.438001 4 6 0 -3.972802 -4.793424 0.526753 5 1 0 -3.260026 -4.282775 -0.165482 6 6 0 -3.428128 -4.793424 1.967215 7 6 0 -3.161202 -5.908904 2.632427 8 1 0 -3.278717 -3.794656 2.398865 9 1 0 -2.772780 -5.908904 3.659714 10 1 0 -3.310610 -6.907672 2.200776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098267 0.000000 3 H 1.098263 1.848052 0.000000 4 C 1.355200 2.156759 2.156777 0.000000 5 H 2.007460 2.988852 2.363234 1.117140 0.000000 6 C 2.384209 3.023401 3.025136 1.540000 2.199413 7 C 2.740330 3.174568 3.160619 2.517311 3.237648 8 H 3.356501 3.996890 4.010194 2.232508 2.610457 9 H 3.837339 4.213202 4.203594 3.535505 4.184953 10 H 2.431932 2.688912 2.654398 2.776850 3.534377 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098263 2.130353 0.000000 9 H 2.130336 1.098267 2.513117 0.000000 10 H 2.130353 1.098263 3.119474 1.848052 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.360220 -0.522808 -0.030472 2 1 0 1.590347 -1.116765 -0.925148 3 1 0 1.625401 -1.006386 0.919272 4 6 0 0.794843 0.707217 -0.093360 5 1 0 1.168830 1.307599 0.771323 6 6 0 -0.741274 0.602917 -0.060749 7 6 0 -1.378817 -0.554618 0.047443 8 1 0 -1.265907 1.564956 -0.134385 9 1 0 -2.474316 -0.629002 0.070681 10 1 0 -0.854184 -1.516657 0.121083 --------------------------------------------------------------------- Rotational constants (GHZ): 17.4376608 6.5778846 5.0131190 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.3071335819 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.144260358228 A.U. after 13 cycles Convg = 0.7794D-08 -V/T = 1.0108 ********************************************************************** 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 -- -1.32390 -1.11545 -0.86685 -0.70739 -0.59120 Alpha occ. eigenvalues -- -0.55061 -0.53956 -0.46713 -0.43920 -0.40088 Alpha occ. eigenvalues -- -0.31733 Alpha virt. eigenvalues -- -0.01171 0.05520 0.14210 0.15274 0.15456 Alpha virt. eigenvalues -- 0.16321 0.18216 0.18874 0.19596 0.20465 Alpha virt. eigenvalues -- 0.21306 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.171698 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.885655 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.889253 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.183617 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.909797 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.087439 7 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.228517 0.000000 0.000000 0.000000 8 H 0.000000 0.874295 0.000000 0.000000 9 H 0.000000 0.000000 0.882744 0.000000 10 H 0.000000 0.000000 0.000000 0.886986 Mulliken atomic charges: 1 1 C -0.171698 2 H 0.114345 3 H 0.110747 4 C -0.183617 5 H 0.090203 6 C -0.087439 7 C -0.228517 8 H 0.125705 9 H 0.117256 10 H 0.113014 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053394 4 C -0.093414 6 C 0.038266 7 C 0.001754 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1583 Y= -0.8311 Z= 0.6492 Tot= 1.0664 N-N= 7.030713358192D+01 E-N=-1.123850825292D+02 KE=-1.330166070201D+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 -0.032372526 -0.013616568 -0.005154358 2 1 0.005548803 -0.007132709 0.015348898 3 1 -0.007991273 0.009433244 -0.026490635 4 6 0.091034381 -0.033840901 0.044941818 5 1 -0.004783326 0.016416069 0.007786514 6 6 -0.054315221 0.035827859 -0.038018661 7 6 0.000376724 -0.008778459 0.002181475 8 1 0.000927740 0.001082176 -0.000902505 9 1 0.001993178 0.001681916 -0.000924977 10 1 -0.000418480 -0.001072628 0.001232432 ------------------------------------------------------------------- Cartesian Forces: Max 0.091034381 RMS 0.025827343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.069434022 RMS 0.019540490 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01763 0.02681 0.02681 0.03069 Eigenvalues --- 0.03069 0.04277 0.12252 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.23457 Eigenvalues --- 0.28519 0.31856 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.33875 0.53930 0.60481 RFO step: Lambda=-6.80787038D-02 EMin= 2.36824127D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.907 Iteration 1 RMS(Cart)= 0.14875356 RMS(Int)= 0.03487989 Iteration 2 RMS(Cart)= 0.05450373 RMS(Int)= 0.00877665 Iteration 3 RMS(Cart)= 0.00282471 RMS(Int)= 0.00841419 Iteration 4 RMS(Cart)= 0.00001495 RMS(Int)= 0.00841419 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00841419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07542 0.00064 0.00000 0.00143 0.00143 2.07685 R2 2.07542 0.00204 0.00000 0.00454 0.00454 2.07996 R3 2.56096 0.02065 0.00000 0.03085 0.03085 2.59181 R4 2.11109 -0.00037 0.00000 -0.00088 -0.00088 2.11021 R5 2.91018 -0.05227 0.00000 -0.13422 -0.13422 2.77595 R6 2.50562 0.00851 0.00000 0.01148 0.01148 2.51710 R7 2.07542 0.00076 0.00000 0.00168 0.00168 2.07710 R8 2.07542 -0.00016 0.00000 -0.00036 -0.00036 2.07507 R9 2.07542 0.00055 0.00000 0.00122 0.00122 2.07664 A1 1.99956 -0.00031 0.00000 -0.00122 -0.00239 1.99716 A2 2.14180 0.00106 0.00000 0.00424 0.00307 2.14487 A3 2.14183 -0.00076 0.00000 -0.00301 -0.00418 2.13765 A4 1.88831 -0.00157 0.00000 0.08956 0.06317 1.95148 A5 1.93230 0.06943 0.00000 0.23893 0.21580 2.14811 A6 1.93257 -0.00660 0.00000 0.04618 0.01625 1.94883 A7 2.14180 0.00165 0.00000 0.00520 0.00514 2.14693 A8 1.99956 -0.00177 0.00000 -0.00637 -0.00643 1.99313 A9 2.14183 0.00012 0.00000 0.00117 0.00111 2.14294 A10 2.14180 -0.00323 0.00000 -0.01283 -0.01284 2.12895 A11 2.14183 0.00302 0.00000 0.01201 0.01199 2.15383 A12 1.99956 0.00021 0.00000 0.00082 0.00080 2.00036 D1 -2.59367 0.00132 0.00000 -0.01735 -0.01053 -2.60420 D2 1.56886 -0.03238 0.00000 -0.27959 -0.28649 1.28236 D3 0.54789 -0.00861 0.00000 -0.11228 -0.10537 0.44252 D4 -1.57276 -0.04231 0.00000 -0.37451 -0.38134 -1.95409 D5 0.02583 0.02003 0.00000 0.15287 0.15490 0.18073 D6 -3.11574 0.01814 0.00000 0.13282 0.13490 -2.98084 D7 -2.06853 -0.01918 0.00000 -0.14624 -0.14832 -2.21686 D8 1.07308 -0.02107 0.00000 -0.16629 -0.16833 0.90475 D9 -3.14157 -0.00296 0.00000 -0.02858 -0.02860 3.11301 D10 0.00003 -0.00176 0.00000 -0.01758 -0.01760 -0.01757 D11 0.00000 -0.00091 0.00000 -0.00691 -0.00689 -0.00690 D12 -3.14159 0.00029 0.00000 0.00409 0.00411 -3.13748 Item Value Threshold Converged? Maximum Force 0.069434 0.000450 NO RMS Force 0.019540 0.000300 NO Maximum Displacement 0.707630 0.001800 NO RMS Displacement 0.187112 0.001200 NO Predicted change in Energy=-4.862056D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.179930 -6.099307 -0.018077 2 1 0 -5.122595 -6.624584 0.190047 3 1 0 -3.570138 -6.556000 -0.812462 4 6 0 -3.839214 -4.914373 0.582690 5 1 0 -3.205212 -4.279423 -0.082026 6 6 0 -3.417307 -4.819488 1.986567 7 6 0 -3.138035 -5.886031 2.734024 8 1 0 -3.332348 -3.790265 2.362893 9 1 0 -2.798598 -5.794416 3.774295 10 1 0 -3.215803 -6.919011 2.367273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099021 0.000000 3 H 1.100665 1.849284 0.000000 4 C 1.371524 2.173950 2.171127 0.000000 5 H 2.065465 3.041408 2.418576 1.116677 0.000000 6 C 2.497624 3.064941 3.297483 1.468972 2.148426 7 C 2.950439 3.309949 3.634988 2.462521 3.242814 8 H 3.423316 3.994948 4.217667 2.165561 2.496612 9 H 4.047607 4.351664 4.713133 3.470403 4.163142 10 H 2.700249 2.909099 3.219945 2.755349 3.600917 6 7 8 9 10 6 C 0.000000 7 C 1.331990 0.000000 8 H 1.099155 2.137225 0.000000 9 H 2.128205 1.098077 2.508698 0.000000 10 H 2.143254 1.098910 3.130919 1.848915 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504743 -0.463602 -0.045066 2 1 0 1.669152 -1.082359 -0.938351 3 1 0 2.109806 -0.753828 0.827363 4 6 0 0.696036 0.644130 -0.044853 5 1 0 1.047191 1.414060 0.683753 6 6 0 -0.770271 0.566296 -0.086873 7 6 0 -1.441319 -0.573238 0.072355 8 1 0 -1.268543 1.533742 -0.241517 9 1 0 -2.538818 -0.607890 0.064067 10 1 0 -0.953921 -1.545237 0.231301 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0081545 5.9579112 4.7347570 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.8601783235 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.978101088493E-01 A.U. after 13 cycles Convg = 0.3912D-08 -V/T = 1.0073 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 -0.014387101 0.023579181 0.014548893 2 1 0.009197326 -0.007846082 0.012644585 3 1 -0.010073525 0.013395452 -0.012714830 4 6 0.053161717 -0.049063265 -0.009016940 5 1 -0.002608949 0.006091526 0.005278566 6 6 -0.038293531 0.013736547 -0.015799034 7 6 0.000716796 -0.003093618 0.003170770 8 1 0.001984862 0.001342027 0.002931243 9 1 0.001598441 0.000777340 -0.000499158 10 1 -0.001296035 0.001080891 -0.000544095 ------------------------------------------------------------------- Cartesian Forces: Max 0.053161717 RMS 0.017373763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028920096 RMS 0.010542314 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= -4.65D-02 DEPred=-4.86D-02 R= 9.55D-01 SS= 1.41D+00 RLast= 6.35D-01 DXNew= 5.0454D-01 1.9040D+00 Trust test= 9.55D-01 RLast= 6.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01769 0.02353 0.02690 0.03067 Eigenvalues --- 0.03069 0.03684 0.14266 0.15899 0.15999 Eigenvalues --- 0.16000 0.16000 0.16062 0.21726 0.22166 Eigenvalues --- 0.26763 0.31860 0.33872 0.33875 0.33875 Eigenvalues --- 0.33875 0.33966 0.60274 0.62126 RFO step: Lambda=-2.90230037D-02 EMin= 2.36619703D-03 Quartic linear search produced a step of 1.11761. Iteration 1 RMS(Cart)= 0.10249810 RMS(Int)= 0.11000966 Iteration 2 RMS(Cart)= 0.09756619 RMS(Int)= 0.04159891 Iteration 3 RMS(Cart)= 0.04363177 RMS(Int)= 0.01915638 Iteration 4 RMS(Cart)= 0.00230991 RMS(Int)= 0.01905187 Iteration 5 RMS(Cart)= 0.00001773 RMS(Int)= 0.01905187 Iteration 6 RMS(Cart)= 0.00000047 RMS(Int)= 0.01905187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07685 -0.00174 0.00159 -0.01076 -0.00916 2.06769 R2 2.07996 -0.00196 0.00507 -0.01550 -0.01043 2.06953 R3 2.59181 -0.02772 0.03448 -0.12826 -0.09378 2.49802 R4 2.11021 -0.00116 -0.00098 -0.00539 -0.00637 2.10385 R5 2.77595 -0.01951 -0.15001 0.03850 -0.11151 2.66445 R6 2.51710 0.00240 0.01283 -0.00554 0.00729 2.52438 R7 2.07710 0.00241 0.00188 0.01065 0.01253 2.08964 R8 2.07507 0.00009 -0.00040 0.00086 0.00046 2.07553 R9 2.07664 -0.00074 0.00137 -0.00529 -0.00393 2.07271 A1 1.99716 0.00202 -0.00267 0.02414 0.01976 2.01693 A2 2.14487 0.00177 0.00343 0.01476 0.01651 2.16138 A3 2.13765 -0.00403 -0.00467 -0.03500 -0.04136 2.09630 A4 1.95148 -0.00038 0.07060 0.05733 0.06651 2.01799 A5 2.14811 0.01958 0.24119 -0.07015 0.10996 2.25807 A6 1.94883 -0.00202 0.01817 0.06826 0.02204 1.97087 A7 2.14693 -0.00074 0.00574 -0.01197 -0.00654 2.14040 A8 1.99313 0.00316 -0.00718 0.03900 0.03149 2.02462 A9 2.14294 -0.00244 0.00124 -0.02735 -0.02640 2.11654 A10 2.12895 -0.00014 -0.01435 0.01462 0.00023 2.12918 A11 2.15383 -0.00122 0.01340 -0.02739 -0.01403 2.13980 A12 2.00036 0.00136 0.00090 0.01275 0.01361 2.01397 D1 -2.60420 -0.00446 -0.01177 -0.20892 -0.21195 -2.81615 D2 1.28236 -0.02575 -0.32019 -0.31821 -0.64733 0.63503 D3 0.44252 -0.00763 -0.11777 -0.15505 -0.26388 0.17865 D4 -1.95409 -0.02892 -0.42619 -0.26434 -0.69926 -2.65336 D5 0.18073 0.01074 0.17312 0.02369 0.19562 0.37635 D6 -2.98084 0.00938 0.15076 0.00597 0.15493 -2.82591 D7 -2.21686 -0.01111 -0.16577 -0.08155 -0.24551 -2.46237 D8 0.90475 -0.01247 -0.18812 -0.09927 -0.28620 0.61855 D9 3.11301 -0.00220 -0.03196 -0.02765 -0.05932 3.05370 D10 -0.01757 -0.00159 -0.01967 -0.02641 -0.04578 -0.06335 D11 -0.00690 -0.00080 -0.00771 -0.00919 -0.01720 -0.02409 D12 -3.13748 -0.00018 0.00459 -0.00795 -0.00366 -3.14114 Item Value Threshold Converged? Maximum Force 0.028920 0.000450 NO RMS Force 0.010542 0.000300 NO Maximum Displacement 0.580678 0.001800 NO RMS Displacement 0.223952 0.001200 NO Predicted change in Energy=-3.706335D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.135313 -6.105656 -0.048310 2 1 0 -4.886170 -6.781162 0.372544 3 1 0 -3.877419 -6.280972 -1.098121 4 6 0 -3.668693 -5.040452 0.580196 5 1 0 -3.171214 -4.280843 -0.063981 6 6 0 -3.400469 -4.857420 1.952258 7 6 0 -3.191420 -5.878435 2.787909 8 1 0 -3.312706 -3.809255 2.293453 9 1 0 -2.903631 -5.722745 3.836360 10 1 0 -3.272145 -6.925957 2.472917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094172 0.000000 3 H 1.095147 1.852194 0.000000 4 C 1.321898 2.134347 2.097428 0.000000 5 H 2.063898 3.063204 2.359806 1.113308 0.000000 6 C 2.469891 2.898894 3.399823 1.409965 2.109555 7 C 2.997783 3.085625 3.966592 2.409150 3.268943 8 H 3.381419 3.872713 4.234508 2.139585 2.408301 9 H 4.093205 4.129011 5.060532 3.413715 4.166935 10 H 2.788286 2.652849 3.678950 2.700884 3.666425 6 7 8 9 10 6 C 0.000000 7 C 1.335846 0.000000 8 H 1.105787 2.130892 0.000000 9 H 2.132012 1.098323 2.491856 0.000000 10 H 2.136914 1.096832 3.122128 1.855398 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516386 -0.462047 -0.046556 2 1 0 1.394676 -1.313471 -0.722926 3 1 0 2.466417 -0.422214 0.496768 4 6 0 0.672766 0.553640 0.017468 5 1 0 1.068796 1.479187 0.492840 6 6 0 -0.731354 0.559679 -0.110638 7 6 0 -1.477591 -0.530321 0.088147 8 1 0 -1.193982 1.539928 -0.329388 9 1 0 -2.575147 -0.496226 0.065331 10 1 0 -1.042001 -1.512905 0.306849 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1251356 5.9048595 4.7432813 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.2698559723 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.613469578586E-01 A.U. after 12 cycles Convg = 0.9182D-08 -V/T = 1.0046 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 -0.021389025 -0.010917134 -0.009401111 2 1 0.006912959 -0.008551749 0.004761740 3 1 -0.006284688 0.001001444 -0.005569230 4 6 0.025900992 0.010172149 -0.034279157 5 1 0.001078942 0.002851091 0.000949477 6 6 -0.007335074 0.006778896 0.035069936 7 6 0.001782359 0.000514077 0.007340739 8 1 0.000326342 -0.000750518 0.001439941 9 1 -0.000717558 -0.000368197 -0.000245292 10 1 -0.000275251 -0.000730059 -0.000067043 ------------------------------------------------------------------- Cartesian Forces: Max 0.035069936 RMS 0.011875476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.041891525 RMS 0.009683274 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 2 3 DE= -3.65D-02 DEPred=-3.71D-02 R= 9.84D-01 SS= 1.41D+00 RLast= 1.13D+00 DXNew= 8.4853D-01 3.3890D+00 Trust test= 9.84D-01 RLast= 1.13D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.01708 0.01883 0.02237 0.02979 Eigenvalues --- 0.03070 0.03099 0.15568 0.15965 0.15998 Eigenvalues --- 0.16000 0.16025 0.16177 0.22027 0.22933 Eigenvalues --- 0.31852 0.33517 0.33874 0.33875 0.33875 Eigenvalues --- 0.33922 0.34430 0.60250 0.67228 RFO step: Lambda=-1.94204810D-02 EMin= 2.37809104D-03 Quartic linear search produced a step of 0.29448. Iteration 1 RMS(Cart)= 0.10435387 RMS(Int)= 0.05288969 Iteration 2 RMS(Cart)= 0.05815118 RMS(Int)= 0.00698270 Iteration 3 RMS(Cart)= 0.00386057 RMS(Int)= 0.00613880 Iteration 4 RMS(Cart)= 0.00001641 RMS(Int)= 0.00613878 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00613878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06769 0.00237 -0.00270 0.00728 0.00458 2.07227 R2 2.06953 0.00370 -0.00307 0.01100 0.00793 2.07745 R3 2.49802 0.02706 -0.02762 0.04974 0.02212 2.52014 R4 2.10385 0.00188 -0.00187 0.00644 0.00457 2.10842 R5 2.66445 0.04189 -0.03284 0.17690 0.14406 2.80851 R6 2.52438 0.00497 0.00215 0.00716 0.00930 2.53368 R7 2.08964 -0.00024 0.00369 -0.00107 0.00262 2.09226 R8 2.07553 -0.00047 0.00014 -0.00144 -0.00131 2.07422 R9 2.07271 0.00074 -0.00116 0.00215 0.00099 2.07370 A1 2.01693 -0.00233 0.00582 -0.01162 -0.00706 2.00987 A2 2.16138 -0.00015 0.00486 0.00137 0.00498 2.16635 A3 2.09630 0.00296 -0.01218 0.02289 0.00945 2.10575 A4 2.01799 0.00461 0.01959 0.04711 0.04659 2.06458 A5 2.25807 -0.00465 0.03238 -0.04045 -0.02819 2.22989 A6 1.97087 0.00179 0.00649 0.03145 0.01780 1.98867 A7 2.14040 0.00708 -0.00193 0.03300 0.03096 2.17136 A8 2.02462 -0.00182 0.00927 -0.00501 0.00416 2.02878 A9 2.11654 -0.00522 -0.00777 -0.02654 -0.03442 2.08212 A10 2.12918 0.00038 0.00007 0.00435 0.00438 2.13356 A11 2.13980 -0.00009 -0.00413 -0.00201 -0.00618 2.13362 A12 2.01397 -0.00028 0.00401 -0.00196 0.00201 2.01598 D1 -2.81615 -0.00624 -0.06241 -0.11721 -0.17787 -2.99402 D2 0.63503 -0.01412 -0.19063 -0.28366 -0.47609 0.15894 D3 0.17865 -0.00234 -0.07771 -0.01065 -0.08656 0.09209 D4 -2.65336 -0.01022 -0.20592 -0.17711 -0.38478 -3.03814 D5 0.37635 0.00327 0.05761 0.05261 0.10846 0.48481 D6 -2.82591 0.00390 0.04562 0.07862 0.12250 -2.70341 D7 -2.46237 -0.00488 -0.07230 -0.11291 -0.18346 -2.64583 D8 0.61855 -0.00425 -0.08428 -0.08689 -0.16942 0.44913 D9 3.05370 0.00096 -0.01747 0.03102 0.01356 3.06726 D10 -0.06335 0.00018 -0.01348 0.01161 -0.00187 -0.06522 D11 -0.02409 0.00014 -0.00506 0.00279 -0.00228 -0.02637 D12 -3.14114 -0.00063 -0.00108 -0.01662 -0.01770 3.12434 Item Value Threshold Converged? Maximum Force 0.041892 0.000450 NO RMS Force 0.009683 0.000300 NO Maximum Displacement 0.496186 0.001800 NO RMS Displacement 0.154078 0.001200 NO Predicted change in Energy=-1.455955D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.133961 -6.103476 -0.107760 2 1 0 -4.667258 -6.908595 0.411759 3 1 0 -4.139989 -6.170985 -1.205010 4 6 0 -3.560634 -5.067898 0.506545 5 1 0 -3.168723 -4.232126 -0.120142 6 6 0 -3.354304 -4.875653 1.965743 7 6 0 -3.217763 -5.874452 2.849721 8 1 0 -3.268632 -3.828248 2.314225 9 1 0 -2.998664 -5.692446 3.909752 10 1 0 -3.309251 -6.929018 2.560394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096596 0.000000 3 H 1.099342 1.853651 0.000000 4 C 1.333603 2.149830 2.117044 0.000000 5 H 2.105656 3.113200 2.424762 1.115727 0.000000 6 C 2.532751 2.876033 3.514094 1.486200 2.190773 7 C 3.104604 3.018965 4.168846 2.501713 3.394073 8 H 3.433871 3.881246 4.316561 2.211268 2.469665 9 H 4.195026 4.061918 5.262358 3.505380 4.289697 10 H 2.912166 2.541895 3.929759 2.783030 3.805029 6 7 8 9 10 6 C 0.000000 7 C 1.340768 0.000000 8 H 1.107176 2.115725 0.000000 9 H 2.138411 1.097632 2.468567 0.000000 10 H 2.138211 1.097356 3.110791 1.856432 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.558350 -0.482913 -0.059327 2 1 0 1.269222 -1.455644 -0.474926 3 1 0 2.621958 -0.383067 0.200134 4 6 0 0.724946 0.548933 0.079333 5 1 0 1.150571 1.535972 0.378405 6 6 0 -0.749737 0.558946 -0.105061 7 6 0 -1.543211 -0.506539 0.076045 8 1 0 -1.203586 1.533984 -0.368046 9 1 0 -2.636116 -0.443083 -0.003505 10 1 0 -1.144135 -1.498726 0.321996 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3259945 5.5286030 4.4656370 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.5659392598 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.516377070306E-01 A.U. after 12 cycles Convg = 0.4585D-08 -V/T = 1.0039 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 -0.002159118 0.003685345 0.004509754 2 1 0.003890581 -0.001809696 0.001238204 3 1 -0.002026305 -0.000159301 0.000426436 4 6 0.007347127 0.010147115 0.023119378 5 1 0.000555913 -0.004609922 0.006185713 6 6 -0.004336936 -0.011341260 -0.020186093 7 6 -0.002157156 0.006469194 -0.010049268 8 1 -0.000600142 -0.002136135 -0.005041566 9 1 -0.001189873 0.000172907 -0.000449126 10 1 0.000675909 -0.000418249 0.000246567 ------------------------------------------------------------------- Cartesian Forces: Max 0.023119378 RMS 0.007186089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036829409 RMS 0.007407085 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.71D-03 DEPred=-1.46D-02 R= 6.67D-01 SS= 1.41D+00 RLast= 7.28D-01 DXNew= 1.4270D+00 2.1853D+00 Trust test= 6.67D-01 RLast= 7.28D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.01654 0.01798 0.02255 0.02985 Eigenvalues --- 0.03070 0.03179 0.15747 0.15999 0.15999 Eigenvalues --- 0.16006 0.16059 0.16236 0.22037 0.22668 Eigenvalues --- 0.31788 0.33815 0.33874 0.33875 0.33875 Eigenvalues --- 0.33964 0.47036 0.60661 0.71467 RFO step: Lambda=-5.27757013D-03 EMin= 2.37831434D-03 Quartic linear search produced a step of -0.08429. Iteration 1 RMS(Cart)= 0.08698643 RMS(Int)= 0.00529194 Iteration 2 RMS(Cart)= 0.00532401 RMS(Int)= 0.00046330 Iteration 3 RMS(Cart)= 0.00003448 RMS(Int)= 0.00046231 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07227 0.00002 -0.00039 0.00235 0.00196 2.07423 R2 2.07745 -0.00040 -0.00067 0.00290 0.00223 2.07968 R3 2.52014 -0.00405 -0.00186 0.00871 0.00685 2.52699 R4 2.10842 -0.00673 -0.00039 -0.01604 -0.01643 2.09199 R5 2.80851 -0.03683 -0.01214 -0.06170 -0.07385 2.73466 R6 2.53368 -0.01167 -0.00078 -0.01221 -0.01299 2.52069 R7 2.09226 -0.00365 -0.00022 -0.00858 -0.00880 2.08346 R8 2.07422 -0.00064 0.00011 -0.00217 -0.00206 2.07216 R9 2.07370 0.00028 -0.00008 0.00137 0.00129 2.07499 A1 2.00987 -0.00007 0.00059 -0.00395 -0.00452 2.00535 A2 2.16635 -0.00220 -0.00042 -0.00973 -0.01132 2.15503 A3 2.10575 0.00236 -0.00080 0.01830 0.01634 2.12209 A4 2.06458 0.00785 -0.00393 0.04437 0.04132 2.10590 A5 2.22989 -0.00925 0.00238 -0.04048 -0.03723 2.19266 A6 1.98867 0.00140 -0.00150 -0.00348 -0.00410 1.98457 A7 2.17136 -0.00234 -0.00261 0.00411 0.00122 2.17258 A8 2.02878 -0.00311 -0.00035 -0.01802 -0.01866 2.01013 A9 2.08212 0.00548 0.00290 0.01575 0.01836 2.10048 A10 2.13356 -0.00065 -0.00037 -0.00282 -0.00322 2.13034 A11 2.13362 0.00081 0.00052 0.00361 0.00410 2.13772 A12 2.01598 -0.00015 -0.00017 -0.00066 -0.00086 2.01511 D1 -2.99402 -0.00364 0.01499 -0.17700 -0.16194 3.12722 D2 0.15894 -0.00382 0.04013 -0.22561 -0.18551 -0.02657 D3 0.09209 -0.00140 0.00730 -0.07136 -0.06404 0.02805 D4 -3.03814 -0.00158 0.03243 -0.11997 -0.08760 -3.12574 D5 0.48481 -0.00068 -0.00914 -0.03865 -0.04760 0.43721 D6 -2.70341 0.00024 -0.01032 0.00817 -0.00244 -2.70585 D7 -2.64583 -0.00089 0.01546 -0.08576 -0.07002 -2.71584 D8 0.44913 0.00003 0.01428 -0.03894 -0.02485 0.42428 D9 3.06726 0.00132 -0.00114 0.05281 0.05189 3.11914 D10 -0.06522 0.00092 0.00016 0.03515 0.03553 -0.02968 D11 -0.02637 0.00059 0.00019 0.00550 0.00547 -0.02090 D12 3.12434 0.00019 0.00149 -0.01215 -0.01089 3.11345 Item Value Threshold Converged? Maximum Force 0.036829 0.000450 NO RMS Force 0.007407 0.000300 NO Maximum Displacement 0.302891 0.001800 NO RMS Displacement 0.086625 0.001200 NO Predicted change in Energy=-3.112441D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.129857 -6.092176 -0.069350 2 1 0 -4.506975 -6.960272 0.486517 3 1 0 -4.239943 -6.158389 -1.162348 4 6 0 -3.535836 -5.044982 0.512630 5 1 0 -3.160408 -4.199306 -0.095159 6 6 0 -3.328031 -4.876747 1.934838 7 6 0 -3.249630 -5.879983 2.810415 8 1 0 -3.231985 -3.832226 2.274398 9 1 0 -3.070440 -5.707750 3.878417 10 1 0 -3.366074 -6.931067 2.514866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097633 0.000000 3 H 1.100521 1.852857 0.000000 4 C 1.337227 2.147587 2.130960 0.000000 5 H 2.126841 3.126424 2.478365 1.107033 0.000000 6 C 2.477289 2.797967 3.473722 1.447122 2.146604 7 C 3.018754 2.854548 4.103788 2.461495 3.357826 8 H 3.377381 3.821883 4.270624 2.160307 2.398889 9 H 4.105486 3.890686 5.194240 3.461846 4.251212 10 H 2.822282 2.327382 3.857795 2.755918 3.783788 6 7 8 9 10 6 C 0.000000 7 C 1.333891 0.000000 8 H 1.102519 2.116822 0.000000 9 H 2.129418 1.096541 2.473169 0.000000 10 H 2.134974 1.098037 3.111048 1.855580 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512778 -0.495211 -0.066734 2 1 0 1.146401 -1.500403 -0.311999 3 1 0 2.599740 -0.423679 0.089932 4 6 0 0.712365 0.565636 0.081987 5 1 0 1.131136 1.556567 0.343156 6 6 0 -0.725295 0.566729 -0.083217 7 6 0 -1.503123 -0.506859 0.063956 8 1 0 -1.166253 1.542160 -0.347109 9 1 0 -2.592494 -0.456468 -0.050647 10 1 0 -1.098882 -1.499946 0.300713 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9026507 5.8445576 4.6263115 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0112633309 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.490303923812E-01 A.U. after 12 cycles Convg = 0.3129D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005218613 0.001927067 -0.001032276 2 1 -0.000851696 0.001255345 0.000647007 3 1 -0.000976248 0.000549389 0.001861988 4 6 -0.002263595 -0.000285699 -0.004898904 5 1 -0.001213857 -0.001462366 -0.000801540 6 6 -0.001183664 -0.001846114 0.002018276 7 6 -0.000938846 -0.000947926 0.001194096 8 1 0.001219748 0.001392802 -0.000153160 9 1 -0.000116975 -0.000298803 0.000686266 10 1 0.001106519 -0.000283694 0.000478246 ------------------------------------------------------------------- Cartesian Forces: Max 0.005218613 RMS 0.001737443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005071292 RMS 0.001566697 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.61D-03 DEPred=-3.11D-03 R= 8.38D-01 SS= 1.41D+00 RLast= 3.08D-01 DXNew= 2.4000D+00 9.2262D-01 Trust test= 8.38D-01 RLast= 3.08D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.01742 0.01961 0.02386 0.03026 Eigenvalues --- 0.03079 0.03283 0.15511 0.15960 0.16000 Eigenvalues --- 0.16024 0.16061 0.16275 0.21725 0.22504 Eigenvalues --- 0.31690 0.33814 0.33870 0.33875 0.33876 Eigenvalues --- 0.34039 0.48175 0.63116 0.68412 RFO step: Lambda=-4.11888952D-04 EMin= 2.38196356D-03 Quartic linear search produced a step of -0.08228. Iteration 1 RMS(Cart)= 0.02807562 RMS(Int)= 0.00060222 Iteration 2 RMS(Cart)= 0.00059715 RMS(Int)= 0.00015706 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00015706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07423 -0.00037 -0.00016 -0.00069 -0.00086 2.07337 R2 2.07968 -0.00178 -0.00018 -0.00455 -0.00474 2.07494 R3 2.52699 -0.00507 -0.00056 -0.00755 -0.00811 2.51888 R4 2.09199 -0.00109 0.00135 -0.00601 -0.00466 2.08733 R5 2.73466 0.00393 0.00608 -0.00030 0.00578 2.74044 R6 2.52069 0.00270 0.00107 0.00147 0.00253 2.52322 R7 2.08346 0.00138 0.00072 0.00203 0.00275 2.08621 R8 2.07216 0.00060 0.00017 0.00129 0.00146 2.07363 R9 2.07499 0.00003 -0.00011 0.00029 0.00018 2.07517 A1 2.00535 0.00049 0.00037 0.00248 0.00234 2.00770 A2 2.15503 -0.00121 0.00093 -0.00865 -0.00823 2.14680 A3 2.12209 0.00080 -0.00134 0.00818 0.00633 2.12842 A4 2.10590 -0.00113 -0.00340 -0.00019 -0.00360 2.10230 A5 2.19266 -0.00134 0.00306 -0.01386 -0.01080 2.18186 A6 1.98457 0.00246 0.00034 0.01395 0.01428 1.99884 A7 2.17258 0.00193 -0.00010 0.00763 0.00753 2.18010 A8 2.01013 -0.00142 0.00154 -0.01028 -0.00875 2.00138 A9 2.10048 -0.00050 -0.00151 0.00264 0.00113 2.10161 A10 2.13034 0.00010 0.00027 0.00004 0.00025 2.13059 A11 2.13772 0.00067 -0.00034 0.00469 0.00430 2.14202 A12 2.01511 -0.00076 0.00007 -0.00462 -0.00459 2.01052 D1 3.12722 0.00125 0.01332 0.02285 0.03613 -3.11983 D2 -0.02657 0.00113 0.01526 0.01141 0.02670 0.00013 D3 0.02805 -0.00102 0.00527 -0.03780 -0.03255 -0.00450 D4 -3.12574 -0.00114 0.00721 -0.04923 -0.04199 3.11546 D5 0.43721 0.00008 0.00392 -0.05366 -0.04974 0.38747 D6 -2.70585 -0.00027 0.00020 -0.06308 -0.06281 -2.76866 D7 -2.71584 -0.00004 0.00576 -0.06447 -0.05878 -2.77462 D8 0.42428 -0.00040 0.00205 -0.07389 -0.07185 0.35243 D9 3.11914 -0.00001 -0.00427 0.00608 0.00177 3.12092 D10 -0.02968 0.00072 -0.00292 0.02468 0.02172 -0.00796 D11 -0.02090 0.00036 -0.00045 0.01597 0.01555 -0.00536 D12 3.11345 0.00109 0.00090 0.03457 0.03549 -3.13424 Item Value Threshold Converged? Maximum Force 0.005071 0.000450 NO RMS Force 0.001567 0.000300 NO Maximum Displacement 0.074718 0.001800 NO RMS Displacement 0.028049 0.001200 NO Predicted change in Energy=-2.301301D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.102910 -6.097430 -0.070292 2 1 0 -4.470103 -6.961623 0.497285 3 1 0 -4.259287 -6.153950 -1.155642 4 6 0 -3.534051 -5.038761 0.506196 5 1 0 -3.197672 -4.182073 -0.104543 6 6 0 -3.323601 -4.880848 1.932307 7 6 0 -3.267146 -5.883684 2.812068 8 1 0 -3.192446 -3.836687 2.265909 9 1 0 -3.086434 -5.711868 3.880676 10 1 0 -3.385530 -6.935975 2.521260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097180 0.000000 3 H 1.098014 1.851742 0.000000 4 C 1.332936 2.138615 2.128690 0.000000 5 H 2.118778 3.115634 2.473891 1.104566 0.000000 6 C 2.469372 2.775497 3.468678 1.450179 2.157058 7 C 3.008685 2.822637 4.098794 2.470259 3.377414 8 H 3.376054 3.811255 4.267888 2.158302 2.395487 9 H 4.097808 3.863129 5.189945 3.469950 4.270201 10 H 2.816724 2.296396 3.859356 2.771636 3.809738 6 7 8 9 10 6 C 0.000000 7 C 1.335233 0.000000 8 H 1.103976 2.119921 0.000000 9 H 2.131428 1.097315 2.476897 0.000000 10 H 2.138749 1.098135 3.115777 1.853620 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502720 -0.504084 -0.053030 2 1 0 1.113571 -1.501973 -0.290907 3 1 0 2.594295 -0.443240 0.048926 4 6 0 0.721381 0.568081 0.076160 5 1 0 1.160373 1.557453 0.296375 6 6 0 -0.720862 0.569687 -0.075343 7 6 0 -1.504046 -0.503919 0.054424 8 1 0 -1.159364 1.557329 -0.301270 9 1 0 -2.594674 -0.445820 -0.051674 10 1 0 -1.109363 -1.502331 0.285288 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8436287 5.8728515 4.6287307 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0329683846 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.488418235264E-01 A.U. after 11 cycles Convg = 0.4578D-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 -0.002090882 -0.000858511 -0.002034277 2 1 0.000272430 -0.000574453 0.000204342 3 1 0.000647141 -0.000447395 0.000044994 4 6 -0.000062709 0.002184834 0.001169220 5 1 0.000187566 -0.000066777 -0.000406598 6 6 0.000863160 -0.001188104 0.000705804 7 6 0.000360240 0.000521096 -0.000438626 8 1 0.000196338 0.000354658 0.000303496 9 1 -0.000457497 -0.000015258 0.000157748 10 1 0.000084213 0.000089912 0.000293897 ------------------------------------------------------------------- Cartesian Forces: Max 0.002184834 RMS 0.000826729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002765313 RMS 0.000650119 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 Update second derivatives using D2CorX and points 4 5 6 DE= -1.89D-04 DEPred=-2.30D-04 R= 8.19D-01 SS= 1.41D+00 RLast= 1.50D-01 DXNew= 2.4000D+00 4.5135D-01 Trust test= 8.19D-01 RLast= 1.50D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.01753 0.01937 0.02392 0.02825 Eigenvalues --- 0.03048 0.04626 0.14722 0.15961 0.16000 Eigenvalues --- 0.16011 0.16101 0.16227 0.21169 0.22696 Eigenvalues --- 0.31637 0.33634 0.33830 0.33874 0.33892 Eigenvalues --- 0.34033 0.47895 0.64406 0.74239 RFO step: Lambda=-6.43022023D-05 EMin= 2.18832131D-03 Quartic linear search produced a step of -0.14383. Iteration 1 RMS(Cart)= 0.01885264 RMS(Int)= 0.00017901 Iteration 2 RMS(Cart)= 0.00034726 RMS(Int)= 0.00001502 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07337 0.00047 0.00012 0.00082 0.00094 2.07431 R2 2.07494 -0.00011 0.00068 -0.00176 -0.00108 2.07386 R3 2.51888 0.00277 0.00117 0.00170 0.00286 2.52175 R4 2.08733 0.00023 0.00067 -0.00073 -0.00006 2.08727 R5 2.74044 0.00113 -0.00083 0.00188 0.00105 2.74149 R6 2.52322 -0.00044 -0.00036 0.00011 -0.00025 2.52297 R7 2.08621 0.00045 -0.00040 0.00192 0.00153 2.08774 R8 2.07363 0.00008 -0.00021 0.00064 0.00043 2.07405 R9 2.07517 -0.00017 -0.00003 -0.00039 -0.00042 2.07475 A1 2.00770 -0.00009 -0.00034 0.00044 0.00014 2.00784 A2 2.14680 -0.00009 0.00118 -0.00277 -0.00155 2.14525 A3 2.12842 0.00021 -0.00091 0.00253 0.00166 2.13008 A4 2.10230 -0.00068 0.00052 -0.00531 -0.00482 2.09749 A5 2.18186 0.00071 0.00155 0.00182 0.00335 2.18521 A6 1.99884 -0.00003 -0.00205 0.00369 0.00162 2.00046 A7 2.18010 0.00082 -0.00108 0.00475 0.00367 2.18377 A8 2.00138 -0.00020 0.00126 -0.00290 -0.00164 1.99974 A9 2.10161 -0.00061 -0.00016 -0.00182 -0.00198 2.09963 A10 2.13059 -0.00009 -0.00004 -0.00053 -0.00057 2.13002 A11 2.14202 0.00032 -0.00062 0.00305 0.00244 2.14445 A12 2.01052 -0.00023 0.00066 -0.00248 -0.00182 2.00870 D1 -3.11983 -0.00063 -0.00520 -0.00729 -0.01248 -3.13230 D2 0.00013 -0.00020 -0.00384 0.00430 0.00044 0.00057 D3 -0.00450 0.00046 0.00468 0.00228 0.00698 0.00248 D4 3.11546 0.00089 0.00604 0.01387 0.01990 3.13535 D5 0.38747 -0.00034 0.00715 -0.04883 -0.04168 0.34578 D6 -2.76866 -0.00017 0.00903 -0.04640 -0.03738 -2.80604 D7 -2.77462 0.00006 0.00845 -0.03794 -0.02947 -2.80410 D8 0.35243 0.00022 0.01033 -0.03552 -0.02517 0.32726 D9 3.12092 0.00051 -0.00026 0.01413 0.01388 3.13480 D10 -0.00796 0.00012 -0.00312 0.01009 0.00697 -0.00099 D11 -0.00536 0.00033 -0.00224 0.01158 0.00934 0.00399 D12 -3.13424 -0.00006 -0.00511 0.00754 0.00243 -3.13180 Item Value Threshold Converged? Maximum Force 0.002765 0.000450 NO RMS Force 0.000650 0.000300 NO Maximum Displacement 0.057068 0.001800 NO RMS Displacement 0.018878 0.001200 NO Predicted change in Energy=-3.770372D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.102356 -6.097785 -0.072994 2 1 0 -4.445935 -6.973847 0.492129 3 1 0 -4.256266 -6.155363 -1.158063 4 6 0 -3.544608 -5.033512 0.507521 5 1 0 -3.222858 -4.172148 -0.104462 6 6 0 -3.315740 -4.881841 1.932038 7 6 0 -3.271608 -5.883355 2.813806 8 1 0 -3.162247 -3.839457 2.264340 9 1 0 -3.088328 -5.710928 3.882110 10 1 0 -3.409233 -6.934661 2.528799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097677 0.000000 3 H 1.097442 1.851762 0.000000 4 C 1.334450 2.139516 2.130534 0.000000 5 H 2.117212 3.114700 2.472074 1.104533 0.000000 6 C 2.473346 2.779779 3.472056 1.450735 2.158616 7 C 3.011600 2.821063 4.101131 2.472996 3.383325 8 H 3.383339 3.822694 4.274709 2.158328 2.392818 9 H 4.101311 3.863939 5.192777 3.472021 4.275359 10 H 2.819593 2.285675 3.862346 2.778175 3.821031 6 7 8 9 10 6 C 0.000000 7 C 1.335100 0.000000 8 H 1.104785 2.119291 0.000000 9 H 2.131169 1.097541 2.474884 0.000000 10 H 2.139844 1.097913 3.116284 1.852552 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504945 -0.504618 -0.050119 2 1 0 1.113232 -1.507797 -0.262457 3 1 0 2.595702 -0.444477 0.054807 4 6 0 0.722149 0.569843 0.066166 5 1 0 1.165662 1.560256 0.272010 6 6 0 -0.722500 0.570397 -0.066586 7 6 0 -1.504979 -0.505034 0.050323 8 1 0 -1.164784 1.561985 -0.270761 9 1 0 -2.595938 -0.445453 -0.053869 10 1 0 -1.111562 -1.508036 0.261564 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8330764 5.8661353 4.6155489 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0107695453 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487980049497E-01 A.U. after 11 cycles Convg = 0.2493D-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 -0.000215395 -0.000242359 -0.000127336 2 1 -0.000052985 -0.000130033 0.000029763 3 1 0.000050126 -0.000009937 -0.000124186 4 6 0.000222287 0.000177593 0.000516425 5 1 -0.000038041 0.000261898 -0.000128439 6 6 -0.000019443 -0.000490915 -0.000147145 7 6 -0.000026913 0.000457393 -0.000282733 8 1 0.000091162 -0.000061281 0.000164969 9 1 -0.000042715 0.000006822 -0.000001311 10 1 0.000031917 0.000030819 0.000099993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516425 RMS 0.000200015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000494149 RMS 0.000166931 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -4.38D-05 DEPred=-3.77D-05 R= 1.16D+00 SS= 1.41D+00 RLast= 7.52D-02 DXNew= 2.4000D+00 2.2565D-01 Trust test= 1.16D+00 RLast= 7.52D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.01751 0.01953 0.02399 0.02839 Eigenvalues --- 0.03050 0.04861 0.15008 0.15969 0.16001 Eigenvalues --- 0.16013 0.16065 0.16176 0.20628 0.22521 Eigenvalues --- 0.31884 0.33703 0.33838 0.33878 0.33884 Eigenvalues --- 0.34104 0.48155 0.64581 0.73214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.87780700D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20260 -0.20260 Iteration 1 RMS(Cart)= 0.01900112 RMS(Int)= 0.00015747 Iteration 2 RMS(Cart)= 0.00025723 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000369 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07431 0.00014 0.00019 0.00039 0.00058 2.07489 R2 2.07386 0.00012 -0.00022 0.00022 0.00000 2.07387 R3 2.52175 0.00049 0.00058 0.00045 0.00103 2.52277 R4 2.08727 0.00026 -0.00001 0.00075 0.00074 2.08801 R5 2.74149 -0.00016 0.00021 -0.00065 -0.00043 2.74106 R6 2.52297 -0.00049 -0.00005 -0.00090 -0.00095 2.52202 R7 2.08774 0.00000 0.00031 0.00006 0.00037 2.08811 R8 2.07405 -0.00001 0.00009 0.00003 0.00011 2.07416 R9 2.07475 -0.00006 -0.00009 -0.00019 -0.00027 2.07448 A1 2.00784 -0.00002 0.00003 0.00001 0.00003 2.00787 A2 2.14525 0.00008 -0.00031 0.00026 -0.00006 2.14519 A3 2.13008 -0.00007 0.00034 -0.00028 0.00004 2.13012 A4 2.09749 -0.00005 -0.00098 -0.00009 -0.00107 2.09641 A5 2.18521 0.00012 0.00068 -0.00026 0.00042 2.18562 A6 2.00046 -0.00007 0.00033 0.00034 0.00066 2.00112 A7 2.18377 0.00031 0.00074 0.00191 0.00265 2.18642 A8 1.99974 0.00004 -0.00033 0.00025 -0.00008 1.99965 A9 2.09963 -0.00035 -0.00040 -0.00216 -0.00256 2.09707 A10 2.13002 -0.00007 -0.00012 -0.00048 -0.00059 2.12943 A11 2.14445 0.00013 0.00049 0.00107 0.00157 2.14602 A12 2.00870 -0.00006 -0.00037 -0.00060 -0.00097 2.00773 D1 -3.13230 0.00002 -0.00253 0.00325 0.00072 -3.13158 D2 0.00057 -0.00002 0.00009 0.00099 0.00107 0.00165 D3 0.00248 0.00008 0.00141 0.00142 0.00284 0.00531 D4 3.13535 0.00003 0.00403 -0.00084 0.00319 3.13854 D5 0.34578 -0.00004 -0.00845 -0.02860 -0.03705 0.30874 D6 -2.80604 -0.00003 -0.00757 -0.02865 -0.03623 -2.84227 D7 -2.80410 -0.00008 -0.00597 -0.03075 -0.03672 -2.84081 D8 0.32726 -0.00007 -0.00510 -0.03080 -0.03590 0.29137 D9 3.13480 0.00004 0.00281 0.00129 0.00411 3.13891 D10 -0.00099 0.00002 0.00141 0.00175 0.00316 0.00217 D11 0.00399 0.00003 0.00189 0.00134 0.00323 0.00721 D12 -3.13180 0.00000 0.00049 0.00179 0.00229 -3.12952 Item Value Threshold Converged? Maximum Force 0.000494 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.053703 0.001800 NO RMS Displacement 0.019004 0.001200 NO Predicted change in Energy=-5.931007D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.096325 -6.100373 -0.074046 2 1 0 -4.420643 -6.985327 0.489194 3 1 0 -4.257541 -6.154960 -1.158210 4 6 0 -3.550156 -5.030210 0.507898 5 1 0 -3.248821 -4.160220 -0.102983 6 6 0 -3.309247 -4.883123 1.930675 7 6 0 -3.278630 -5.882628 2.814529 8 1 0 -3.133829 -3.843669 2.261955 9 1 0 -3.088586 -5.709937 3.881669 10 1 0 -3.435402 -6.932451 2.534544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097983 0.000000 3 H 1.097444 1.852041 0.000000 4 C 1.334993 2.140230 2.131050 0.000000 5 H 2.117378 3.115297 2.471843 1.104925 0.000000 6 C 2.473882 2.780707 3.472469 1.450506 2.159167 7 C 3.009967 2.815550 4.100621 2.474044 3.388135 8 H 3.387626 3.829959 4.278122 2.158223 2.388799 9 H 4.100690 3.861331 5.192772 3.472378 4.278405 10 H 2.816721 2.270892 3.862232 2.781903 3.831008 6 7 8 9 10 6 C 0.000000 7 C 1.334596 0.000000 8 H 1.104980 2.117465 0.000000 9 H 2.130420 1.097600 2.471532 0.000000 10 H 2.140168 1.097770 3.115417 1.851909 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504296 -0.505973 -0.045249 2 1 0 1.109912 -1.512767 -0.236021 3 1 0 2.595858 -0.445097 0.050507 4 6 0 0.722887 0.571405 0.058969 5 1 0 1.170117 1.564994 0.242342 6 6 0 -0.722801 0.571030 -0.059152 7 6 0 -1.504310 -0.505766 0.045252 8 1 0 -1.169185 1.565264 -0.241422 9 1 0 -2.595919 -0.443886 -0.051114 10 1 0 -1.111215 -1.512686 0.236787 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8168848 5.8734045 4.6116464 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0105490682 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487902648142E-01 A.U. after 11 cycles Convg = 0.2142D-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 0.000090702 0.000065824 0.000247503 2 1 0.000011814 0.000048331 -0.000113392 3 1 -0.000029043 0.000048673 -0.000074958 4 6 0.000034022 -0.000285750 0.000097653 5 1 -0.000046103 0.000030278 0.000052496 6 6 -0.000045063 0.000308763 -0.000542142 7 6 -0.000018952 -0.000151880 0.000219660 8 1 -0.000009996 -0.000026790 0.000067095 9 1 0.000055476 -0.000001419 0.000011128 10 1 -0.000042857 -0.000036030 0.000034958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542142 RMS 0.000149662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000317640 RMS 0.000104624 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -7.74D-06 DEPred=-5.93D-06 R= 1.31D+00 SS= 1.41D+00 RLast= 7.35D-02 DXNew= 2.4000D+00 2.2058D-01 Trust test= 1.31D+00 RLast= 7.35D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.01748 0.01982 0.02398 0.03044 Eigenvalues --- 0.03153 0.04947 0.15136 0.15838 0.15988 Eigenvalues --- 0.16022 0.16101 0.16290 0.20011 0.22861 Eigenvalues --- 0.32042 0.33757 0.33868 0.33879 0.34075 Eigenvalues --- 0.34344 0.49271 0.68878 0.77110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-7.60380965D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44998 -0.44322 -0.00677 Iteration 1 RMS(Cart)= 0.01739372 RMS(Int)= 0.00013366 Iteration 2 RMS(Cart)= 0.00020743 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07489 -0.00010 0.00027 -0.00040 -0.00013 2.07476 R2 2.07387 0.00008 -0.00001 0.00014 0.00013 2.07400 R3 2.52277 -0.00019 0.00048 -0.00037 0.00011 2.52288 R4 2.08801 -0.00002 0.00033 -0.00027 0.00006 2.08807 R5 2.74106 -0.00021 -0.00019 -0.00049 -0.00068 2.74038 R6 2.52202 0.00032 -0.00043 0.00095 0.00052 2.52254 R7 2.08811 -0.00001 0.00018 0.00015 0.00033 2.08844 R8 2.07416 0.00002 0.00005 0.00014 0.00019 2.07435 R9 2.07448 0.00003 -0.00012 0.00013 0.00001 2.07449 A1 2.00787 -0.00002 0.00001 -0.00018 -0.00017 2.00770 A2 2.14519 0.00013 -0.00004 0.00081 0.00077 2.14595 A3 2.13012 -0.00011 0.00003 -0.00063 -0.00060 2.12952 A4 2.09641 -0.00007 -0.00052 -0.00065 -0.00117 2.09525 A5 2.18562 0.00023 0.00021 0.00159 0.00180 2.18743 A6 2.00112 -0.00016 0.00031 -0.00094 -0.00063 2.00049 A7 2.18642 0.00012 0.00122 0.00104 0.00226 2.18868 A8 1.99965 0.00001 -0.00005 -0.00007 -0.00012 1.99953 A9 2.09707 -0.00013 -0.00117 -0.00096 -0.00213 2.09494 A10 2.12943 -0.00003 -0.00027 -0.00022 -0.00049 2.12894 A11 2.14602 0.00005 0.00072 0.00057 0.00129 2.14731 A12 2.00773 -0.00003 -0.00045 -0.00036 -0.00080 2.00692 D1 -3.13158 0.00002 0.00024 -0.00124 -0.00101 -3.13259 D2 0.00165 -0.00003 0.00049 -0.00079 -0.00031 0.00134 D3 0.00531 -0.00001 0.00132 -0.00127 0.00005 0.00536 D4 3.13854 -0.00006 0.00157 -0.00082 0.00075 3.13929 D5 0.30874 -0.00001 -0.01695 -0.01604 -0.03300 0.27574 D6 -2.84227 -0.00001 -0.01655 -0.01551 -0.03206 -2.87433 D7 -2.84081 -0.00005 -0.01672 -0.01561 -0.03233 -2.87315 D8 0.29137 -0.00005 -0.01632 -0.01507 -0.03140 0.25997 D9 3.13891 -0.00005 0.00194 -0.00080 0.00114 3.14005 D10 0.00217 -0.00004 0.00147 -0.00080 0.00067 0.00284 D11 0.00721 -0.00005 0.00152 -0.00137 0.00015 0.00736 D12 -3.12952 -0.00004 0.00105 -0.00137 -0.00032 -3.12984 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.047232 0.001800 NO RMS Displacement 0.017408 0.001200 NO Predicted change in Energy=-2.642884D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.090712 -6.102785 -0.075745 2 1 0 -4.397196 -6.996374 0.483701 3 1 0 -4.259382 -6.152583 -1.159077 4 6 0 -3.555411 -5.028323 0.508506 5 1 0 -3.271849 -4.150990 -0.100436 6 6 0 -3.303783 -4.884308 1.929373 7 6 0 -3.284826 -5.881702 2.816346 8 1 0 -3.109279 -3.847463 2.258741 9 1 0 -3.086345 -5.708362 3.881946 10 1 0 -3.460396 -6.930008 2.541870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097914 0.000000 3 H 1.097514 1.851944 0.000000 4 C 1.335052 2.140663 2.130813 0.000000 5 H 2.116754 3.115097 2.470286 1.104958 0.000000 6 C 2.474761 2.783225 3.472782 1.450145 2.158449 7 C 3.010403 2.814444 4.102088 2.475399 3.391630 8 H 3.391093 3.837335 4.279929 2.157959 2.384172 9 H 4.102151 3.863337 5.194734 3.473122 4.280092 10 H 2.816648 2.262312 3.865200 2.785678 3.839306 6 7 8 9 10 6 C 0.000000 7 C 1.334869 0.000000 8 H 1.105153 2.116570 0.000000 9 H 2.130467 1.097700 2.469468 0.000000 10 H 2.141160 1.097774 3.115370 1.851523 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504539 -0.506775 -0.040584 2 1 0 1.109857 -1.517022 -0.211004 3 1 0 2.596830 -0.443335 0.045519 4 6 0 0.723440 0.571912 0.052583 5 1 0 1.172841 1.567980 0.216344 6 6 0 -0.722882 0.571599 -0.052658 7 6 0 -1.504772 -0.506293 0.040465 8 1 0 -1.171905 1.568214 -0.215445 9 1 0 -2.597087 -0.441420 -0.046623 10 1 0 -1.112487 -1.517070 0.212368 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8183845 5.8741563 4.6059606 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0057605935 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487868301981E-01 A.U. after 10 cycles Convg = 0.7563D-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 0.000138199 0.000070976 0.000245935 2 1 -0.000005169 0.000051303 -0.000083583 3 1 -0.000050014 0.000040199 -0.000043004 4 6 0.000040621 -0.000333728 0.000013964 5 1 -0.000026376 0.000050749 0.000019032 6 6 -0.000032450 0.000142753 -0.000083795 7 6 -0.000030287 -0.000017758 0.000006258 8 1 -0.000044563 -0.000047598 0.000001599 9 1 0.000065005 0.000012712 -0.000042994 10 1 -0.000054967 0.000030393 -0.000033412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333728 RMS 0.000093517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000216280 RMS 0.000068275 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -3.43D-06 DEPred=-2.64D-06 R= 1.30D+00 SS= 1.41D+00 RLast= 6.46D-02 DXNew= 2.4000D+00 1.9373D-01 Trust test= 1.30D+00 RLast= 6.46D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00062 0.01745 0.01994 0.02399 0.03027 Eigenvalues --- 0.03078 0.05104 0.14696 0.15701 0.16014 Eigenvalues --- 0.16077 0.16190 0.16217 0.21434 0.22395 Eigenvalues --- 0.32129 0.33796 0.33839 0.33870 0.33990 Eigenvalues --- 0.34412 0.48323 0.71530 0.77462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.30737475D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53756 -0.42592 -0.21565 0.10401 Iteration 1 RMS(Cart)= 0.01262732 RMS(Int)= 0.00007103 Iteration 2 RMS(Cart)= 0.00010111 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07476 -0.00008 -0.00010 -0.00018 -0.00028 2.07447 R2 2.07400 0.00005 0.00018 0.00005 0.00023 2.07423 R3 2.52288 -0.00022 -0.00012 -0.00003 -0.00015 2.52273 R4 2.08807 0.00002 0.00012 0.00010 0.00022 2.08829 R5 2.74038 -0.00015 -0.00052 0.00011 -0.00041 2.73997 R6 2.52254 -0.00007 0.00020 -0.00023 -0.00003 2.52251 R7 2.08844 -0.00005 0.00006 -0.00005 0.00000 2.08844 R8 2.07435 -0.00003 0.00007 -0.00011 -0.00004 2.07431 R9 2.07449 -0.00001 0.00002 -0.00011 -0.00009 2.07440 A1 2.00770 -0.00002 -0.00010 -0.00019 -0.00028 2.00742 A2 2.14595 0.00009 0.00057 0.00040 0.00097 2.14692 A3 2.12952 -0.00007 -0.00049 -0.00021 -0.00069 2.12883 A4 2.09525 -0.00001 -0.00025 -0.00034 -0.00059 2.09466 A5 2.18743 0.00008 0.00067 0.00059 0.00126 2.18869 A6 2.00049 -0.00007 -0.00043 -0.00025 -0.00068 1.99981 A7 2.18868 -0.00010 0.00113 -0.00062 0.00051 2.18918 A8 1.99953 0.00006 0.00010 0.00026 0.00036 1.99989 A9 2.09494 0.00004 -0.00122 0.00036 -0.00086 2.09408 A10 2.12894 0.00000 -0.00027 0.00002 -0.00025 2.12869 A11 2.14731 -0.00005 0.00062 -0.00042 0.00020 2.14751 A12 2.00692 0.00005 -0.00035 0.00040 0.00005 2.00698 D1 -3.13259 0.00004 0.00084 -0.00064 0.00019 -3.13240 D2 0.00134 -0.00001 -0.00009 -0.00036 -0.00045 0.00089 D3 0.00536 -0.00003 -0.00038 0.00007 -0.00031 0.00505 D4 3.13929 -0.00007 -0.00131 0.00035 -0.00096 3.13834 D5 0.27574 0.00001 -0.01754 -0.00545 -0.02298 0.25276 D6 -2.87433 0.00000 -0.01739 -0.00497 -0.02236 -2.89668 D7 -2.87315 -0.00004 -0.01841 -0.00518 -0.02359 -2.89674 D8 0.25997 -0.00004 -0.01827 -0.00470 -0.02297 0.23700 D9 3.14005 -0.00006 -0.00037 -0.00093 -0.00131 3.13874 D10 0.00284 -0.00005 -0.00001 -0.00145 -0.00146 0.00138 D11 0.00736 -0.00006 -0.00053 -0.00144 -0.00197 0.00539 D12 -3.12984 -0.00004 -0.00017 -0.00195 -0.00213 -3.13197 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.036777 0.001800 NO RMS Displacement 0.012630 0.001200 NO Predicted change in Energy=-1.016893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.086052 -6.104879 -0.076402 2 1 0 -4.380042 -7.004312 0.480082 3 1 0 -4.260816 -6.151071 -1.159052 4 6 0 -3.558661 -5.027332 0.509172 5 1 0 -3.288337 -4.144668 -0.098298 6 6 0 -3.299971 -4.884722 1.928691 7 6 0 -3.289470 -5.880791 2.817268 8 1 0 -3.092364 -3.849938 2.256546 9 1 0 -3.083609 -5.707972 3.881532 10 1 0 -3.479857 -6.927213 2.545686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097764 0.000000 3 H 1.097637 1.851755 0.000000 4 C 1.334970 2.141019 2.130442 0.000000 5 H 2.116425 3.115110 2.469123 1.105075 0.000000 6 C 2.475299 2.785262 3.472898 1.449929 2.157893 7 C 3.009666 2.813199 4.102157 2.475513 3.393325 8 H 3.393350 3.842397 4.280983 2.158010 2.381295 9 H 4.102154 3.864078 5.195156 3.473004 4.280757 10 H 2.814081 2.254551 3.864891 2.786243 3.843162 6 7 8 9 10 6 C 0.000000 7 C 1.334854 0.000000 8 H 1.105155 2.116040 0.000000 9 H 2.130291 1.097680 2.468389 0.000000 10 H 2.141218 1.097726 3.115025 1.851498 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504359 -0.507128 -0.037046 2 1 0 1.110083 -1.519684 -0.193131 3 1 0 2.597238 -0.441505 0.041174 4 6 0 0.723464 0.572253 0.048304 5 1 0 1.174119 1.570182 0.197430 6 6 0 -0.723246 0.572109 -0.048248 7 6 0 -1.504395 -0.506951 0.037010 8 1 0 -1.174209 1.569978 -0.197439 9 1 0 -2.597257 -0.440896 -0.041668 10 1 0 -1.111066 -1.519771 0.193514 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8159767 5.8777602 4.6040226 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0071715192 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487854751904E-01 A.U. after 10 cycles Convg = 0.5388D-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 0.000051034 0.000053053 0.000057266 2 1 -0.000000206 -0.000000354 -0.000020620 3 1 -0.000015539 0.000005072 0.000001483 4 6 -0.000006369 -0.000073811 -0.000014302 5 1 -0.000001616 -0.000006751 0.000000647 6 6 0.000000604 0.000112368 -0.000005236 7 6 -0.000011907 -0.000071478 0.000060062 8 1 -0.000019620 -0.000019222 -0.000042524 9 1 0.000022502 0.000003246 -0.000011158 10 1 -0.000018885 -0.000002124 -0.000025618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112368 RMS 0.000036909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000077297 RMS 0.000027004 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -1.36D-06 DEPred=-1.02D-06 R= 1.33D+00 SS= 1.41D+00 RLast= 4.62D-02 DXNew= 2.4000D+00 1.3849D-01 Trust test= 1.33D+00 RLast= 4.62D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00051 0.01749 0.02004 0.02405 0.02604 Eigenvalues --- 0.03053 0.04888 0.14348 0.15670 0.16018 Eigenvalues --- 0.16078 0.16235 0.16488 0.21096 0.22070 Eigenvalues --- 0.32233 0.33590 0.33869 0.33893 0.34011 Eigenvalues --- 0.34476 0.48624 0.72529 0.75118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.57203700D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35025 -0.34091 -0.07703 0.07799 -0.01030 Iteration 1 RMS(Cart)= 0.00428871 RMS(Int)= 0.00000822 Iteration 2 RMS(Cart)= 0.00001141 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 (DIIS) (GDIIS) (Total) R1 2.07447 -0.00001 -0.00013 0.00009 -0.00004 2.07443 R2 2.07423 0.00000 0.00007 -0.00002 0.00005 2.07428 R3 2.52273 -0.00008 -0.00009 0.00003 -0.00007 2.52266 R4 2.08829 -0.00001 0.00003 0.00002 0.00005 2.08834 R5 2.73997 -0.00003 -0.00011 0.00001 -0.00010 2.73987 R6 2.52251 0.00007 0.00006 0.00009 0.00014 2.52265 R7 2.08844 -0.00003 0.00000 -0.00009 -0.00010 2.08834 R8 2.07431 -0.00001 -0.00001 0.00000 -0.00002 2.07430 R9 2.07440 0.00001 -0.00002 0.00004 0.00002 2.07443 A1 2.00742 -0.00001 -0.00010 -0.00007 -0.00017 2.00725 A2 2.14692 0.00002 0.00034 0.00002 0.00035 2.14728 A3 2.12883 -0.00001 -0.00023 0.00005 -0.00018 2.12865 A4 2.09466 -0.00001 -0.00019 -0.00007 -0.00026 2.09440 A5 2.18869 0.00001 0.00046 -0.00007 0.00039 2.18908 A6 1.99981 0.00000 -0.00027 0.00014 -0.00013 1.99968 A7 2.18918 -0.00005 0.00006 -0.00008 -0.00003 2.18916 A8 1.99989 -0.00001 0.00011 -0.00023 -0.00012 1.99977 A9 2.09408 0.00006 -0.00017 0.00032 0.00015 2.09423 A10 2.12869 0.00001 -0.00006 0.00004 -0.00001 2.12868 A11 2.14751 -0.00003 0.00000 -0.00011 -0.00011 2.14739 A12 2.00698 0.00002 0.00006 0.00007 0.00013 2.00711 D1 -3.13240 0.00000 -0.00012 -0.00023 -0.00035 -3.13274 D2 0.00089 0.00000 -0.00023 0.00000 -0.00022 0.00067 D3 0.00505 -0.00001 -0.00023 -0.00021 -0.00044 0.00461 D4 3.13834 -0.00002 -0.00034 0.00002 -0.00032 3.13802 D5 0.25276 0.00000 -0.00628 -0.00146 -0.00774 0.24503 D6 -2.89668 0.00000 -0.00606 -0.00171 -0.00777 -2.90446 D7 -2.89674 0.00000 -0.00638 -0.00124 -0.00762 -2.90436 D8 0.23700 -0.00001 -0.00617 -0.00149 -0.00766 0.22934 D9 3.13874 -0.00002 -0.00058 -0.00027 -0.00085 3.13789 D10 0.00138 -0.00001 -0.00065 -0.00005 -0.00070 0.00068 D11 0.00539 -0.00002 -0.00081 0.00000 -0.00081 0.00458 D12 -3.13197 -0.00001 -0.00088 0.00022 -0.00066 -3.13263 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012796 0.001800 NO RMS Displacement 0.004289 0.001200 NO Predicted change in Energy=-1.149565D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.084444 -6.105545 -0.076505 2 1 0 -4.374095 -7.006977 0.478976 3 1 0 -4.261263 -6.150654 -1.158892 4 6 0 -3.559834 -5.026912 0.509485 5 1 0 -3.293781 -4.142650 -0.097596 6 6 0 -3.298813 -4.884708 1.928565 7 6 0 -3.291131 -5.880504 2.817591 8 1 0 -3.086706 -3.850619 2.255557 9 1 0 -3.082483 -5.708163 3.881380 10 1 0 -3.486629 -6.926166 2.546663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097741 0.000000 3 H 1.097663 1.851656 0.000000 4 C 1.334934 2.141170 2.130325 0.000000 5 H 2.116259 3.115105 2.468695 1.105102 0.000000 6 C 2.475473 2.785958 3.472942 1.449877 2.157778 7 C 3.009282 2.812627 4.102019 2.475515 3.393886 8 H 3.393919 3.843983 4.281146 2.157842 2.380229 9 H 4.102035 3.864134 5.195158 3.472987 4.281089 10 H 2.812794 2.251545 3.864274 2.786148 3.844120 6 7 8 9 10 6 C 0.000000 7 C 1.334929 0.000000 8 H 1.105104 2.116154 0.000000 9 H 2.130343 1.097671 2.468560 0.000000 10 H 2.141231 1.097739 3.115072 1.851576 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504211 -0.507258 -0.035839 2 1 0 1.110039 -1.520576 -0.186999 3 1 0 2.597266 -0.441049 0.039733 4 6 0 0.723450 0.572385 0.046822 5 1 0 1.174610 1.570799 0.191305 6 6 0 -0.723398 0.572371 -0.046842 7 6 0 -1.504218 -0.507223 0.035828 8 1 0 -1.174677 1.570745 -0.191245 9 1 0 -2.597286 -0.440967 -0.039626 10 1 0 -1.110225 -1.520604 0.187016 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8122622 5.8794099 4.6035705 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0077522359 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487853431510E-01 A.U. after 9 cycles Convg = 0.8962D-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 0.000011682 0.000016590 0.000003033 2 1 -0.000000786 0.000000960 -0.000004201 3 1 -0.000002149 -0.000003623 0.000004586 4 6 -0.000014453 -0.000005567 -0.000020765 5 1 -0.000002168 -0.000009536 0.000000470 6 6 0.000018114 -0.000003277 0.000038858 7 6 0.000005832 -0.000000514 0.000001728 8 1 -0.000007194 -0.000001712 -0.000010068 9 1 -0.000004229 0.000002710 -0.000006520 10 1 -0.000004648 0.000003968 -0.000007120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038858 RMS 0.000010714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018052 RMS 0.000006977 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -1.32D-07 DEPred=-1.15D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.55D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.01769 0.02008 0.02364 0.02555 Eigenvalues --- 0.03093 0.04983 0.14063 0.15579 0.15943 Eigenvalues --- 0.16021 0.16108 0.16270 0.20297 0.22113 Eigenvalues --- 0.32368 0.33489 0.33872 0.33886 0.34060 Eigenvalues --- 0.34555 0.49650 0.73227 0.74519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.24219735D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03990 -0.01322 -0.04653 0.02279 -0.00295 Iteration 1 RMS(Cart)= 0.00039207 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07443 0.00000 -0.00001 -0.00001 -0.00001 2.07442 R2 2.07428 0.00000 0.00001 -0.00001 -0.00001 2.07428 R3 2.52266 -0.00002 -0.00001 -0.00003 -0.00003 2.52263 R4 2.08834 -0.00001 0.00001 -0.00003 -0.00002 2.08832 R5 2.73987 0.00002 0.00000 0.00004 0.00004 2.73991 R6 2.52265 -0.00001 -0.00001 0.00000 -0.00001 2.52264 R7 2.08834 -0.00001 -0.00001 -0.00002 -0.00002 2.08832 R8 2.07430 -0.00001 -0.00001 -0.00002 -0.00002 2.07428 R9 2.07443 0.00000 0.00000 0.00000 0.00000 2.07442 A1 2.00725 -0.00001 -0.00001 -0.00003 -0.00005 2.00721 A2 2.14728 0.00000 0.00002 0.00001 0.00003 2.14731 A3 2.12865 0.00000 -0.00001 0.00002 0.00001 2.12866 A4 2.09440 -0.00001 -0.00001 -0.00005 -0.00005 2.09435 A5 2.18908 0.00000 0.00001 0.00002 0.00004 2.18912 A6 1.99968 0.00000 -0.00001 0.00002 0.00001 1.99969 A7 2.18916 -0.00001 -0.00002 -0.00001 -0.00003 2.18912 A8 1.99977 -0.00001 0.00001 -0.00006 -0.00005 1.99972 A9 2.09423 0.00001 0.00002 0.00007 0.00008 2.09432 A10 2.12868 0.00000 0.00000 0.00000 0.00000 2.12868 A11 2.14739 -0.00001 -0.00002 -0.00004 -0.00006 2.14734 A12 2.00711 0.00001 0.00002 0.00004 0.00005 2.00716 D1 -3.13274 0.00000 0.00001 0.00001 0.00002 -3.13272 D2 0.00067 0.00000 -0.00001 0.00005 0.00004 0.00070 D3 0.00461 0.00000 -0.00002 -0.00005 -0.00007 0.00454 D4 3.13802 0.00000 -0.00004 -0.00001 -0.00005 3.13797 D5 0.24503 0.00000 -0.00038 -0.00044 -0.00082 0.24421 D6 -2.90446 0.00000 -0.00038 -0.00016 -0.00054 -2.90500 D7 -2.90436 0.00000 -0.00040 -0.00040 -0.00080 -2.90516 D8 0.22934 0.00000 -0.00040 -0.00012 -0.00052 0.22882 D9 3.13789 0.00001 -0.00008 0.00028 0.00020 3.13808 D10 0.00068 0.00000 -0.00007 0.00007 -0.00001 0.00068 D11 0.00458 0.00000 -0.00008 -0.00001 -0.00009 0.00449 D12 -3.13263 -0.00001 -0.00007 -0.00022 -0.00029 -3.13292 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001172 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-5.382652D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3349 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1051 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4499 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3349 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1051 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.007 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0299 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9627 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.0003 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.4252 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5731 -DE/DX = 0.0 ! ! A7 A(4,6,7) 125.4294 -DE/DX = 0.0 ! ! A8 A(4,6,8) 114.5784 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.9906 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.9642 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.0366 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.9987 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4929 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0383 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2643 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.7955 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 14.0389 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -166.4132 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -166.4074 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 13.1404 -DE/DX = 0.0 ! ! D9 D(4,6,7,9) 179.7877 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 0.0391 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.2624 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -179.4862 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.084444 -6.105545 -0.076505 2 1 0 -4.374095 -7.006977 0.478976 3 1 0 -4.261263 -6.150654 -1.158892 4 6 0 -3.559834 -5.026912 0.509485 5 1 0 -3.293781 -4.142650 -0.097596 6 6 0 -3.298813 -4.884708 1.928565 7 6 0 -3.291131 -5.880504 2.817591 8 1 0 -3.086706 -3.850619 2.255557 9 1 0 -3.082483 -5.708163 3.881380 10 1 0 -3.486629 -6.926166 2.546663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097741 0.000000 3 H 1.097663 1.851656 0.000000 4 C 1.334934 2.141170 2.130325 0.000000 5 H 2.116259 3.115105 2.468695 1.105102 0.000000 6 C 2.475473 2.785958 3.472942 1.449877 2.157778 7 C 3.009282 2.812627 4.102019 2.475515 3.393886 8 H 3.393919 3.843983 4.281146 2.157842 2.380229 9 H 4.102035 3.864134 5.195158 3.472987 4.281089 10 H 2.812794 2.251545 3.864274 2.786148 3.844120 6 7 8 9 10 6 C 0.000000 7 C 1.334929 0.000000 8 H 1.105104 2.116154 0.000000 9 H 2.130343 1.097671 2.468560 0.000000 10 H 2.141231 1.097739 3.115072 1.851576 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504211 -0.507258 -0.035839 2 1 0 1.110039 -1.520576 -0.186999 3 1 0 2.597266 -0.441049 0.039733 4 6 0 0.723450 0.572385 0.046822 5 1 0 1.174610 1.570799 0.191305 6 6 0 -0.723398 0.572371 -0.046842 7 6 0 -1.504218 -0.507223 0.035828 8 1 0 -1.174677 1.570745 -0.191245 9 1 0 -2.597286 -0.440967 -0.039626 10 1 0 -1.110225 -1.520604 0.187016 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8122622 5.8794099 4.6035705 ********************************************************************** 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 -- -1.32748 -1.12529 -0.88742 -0.70175 -0.61901 Alpha occ. eigenvalues -- -0.55058 -0.51615 -0.45259 -0.43704 -0.43595 Alpha occ. eigenvalues -- -0.34455 Alpha virt. eigenvalues -- 0.01796 0.08356 0.14490 0.14595 0.15714 Alpha virt. eigenvalues -- 0.16974 0.18687 0.18992 0.20824 0.21069 Alpha virt. eigenvalues -- 0.21956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.208329 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.887830 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887336 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136760 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.879728 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136762 7 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.208337 0.000000 0.000000 0.000000 8 H 0.000000 0.879736 0.000000 0.000000 9 H 0.000000 0.000000 0.887344 0.000000 10 H 0.000000 0.000000 0.000000 0.887838 Mulliken atomic charges: 1 1 C -0.208329 2 H 0.112170 3 H 0.112664 4 C -0.136760 5 H 0.120272 6 C -0.136762 7 C -0.208337 8 H 0.120264 9 H 0.112656 10 H 0.112162 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016505 4 C -0.016487 6 C -0.016498 7 C 0.016481 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0354 Z= 0.0002 Tot= 0.0354 N-N= 7.000775223593D+01 E-N=-1.117234651224D+02 KE=-1.339881706894D+01 1|1|UNPC-CHWS-LAP68|FOpt|RAM1|ZDO|C4H6|MAW210|02-Dec-2012|0||# opt am1 ||butadiene_opt_am1_maw||0,1|C,-4.0844441877,-6.1055451546,-0.07650457 84|H,-4.3740945705,-7.0069766826,0.4789757418|H,-4.2612633369,-6.15065 4094,-1.1588923835|C,-3.5598338241,-5.0269118395,0.5094852484|H,-3.293 7810387,-4.142649752,-0.0975958231|C,-3.2988134547,-4.8847079237,1.928 5654116|C,-3.2911309589,-5.8805043351,2.8175912608|H,-3.0867062059,-3. 8506186786,2.2555572994|H,-3.082483256,-5.7081629446,3.8813799196|H,-3 .4866287765,-6.9261660053,2.5466628434||Version=EM64W-G09RevC.01|State =1-A|HF=0.0487853|RMSD=8.962e-009|RMSF=1.071e-005|Dipole=-0.0032687,-0 .013383,0.0019485|PG=C01 [X(C4H6)]||@ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 28 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 02 20:22:07 2012.