Entering Link 1 = C:\G09W\l1.exe PID= 3520. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 20-Mar-2012 ****************************************** %chk=\\icfs18.cc.ic.ac.uk\ram209\Computational\Module3\Diels\butA1ram209.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- butadiene opt A1 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.57377 1.65574 0. H -0.63706 1.42381 -0.46226 C -2.42483 2.53294 -0.58547 H -2.16468 2.99836 -1.51316 H -3.36015 2.7609 -0.11844 C -1.95613 0.99043 1.3352 H -1.28418 0.29783 1.79746 C -3.14075 1.27915 1.92672 H -3.81681 1.97093 1.46924 H -3.4009 0.81373 2.8544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.2269 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,6) 119.8865 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(1,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(1,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 0.0 estimate D2E/DX2 ! ! D9 D(1,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(1,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 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 -1.573770 1.655738 0.000000 2 1 0 -0.637060 1.423814 -0.462260 3 6 0 -2.424830 2.532941 -0.585472 4 1 0 -2.164680 2.998361 -1.513161 5 1 0 -3.360147 2.760901 -0.118441 6 6 0 -1.956132 0.990428 1.335201 7 1 0 -1.284177 0.297831 1.797462 8 6 0 -3.140749 1.279149 1.926716 9 1 0 -3.816808 1.970931 1.469243 10 1 0 -3.400900 0.813729 2.854405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.107479 0.000000 4 H 2.107479 2.432532 1.070000 0.000000 5 H 2.103938 3.053066 1.070000 1.852234 0.000000 6 C 1.540000 2.271265 2.507591 3.491197 2.686802 7 H 2.271265 2.606327 3.460518 4.362152 3.747939 8 C 2.511867 3.463611 2.897521 3.967512 2.535033 9 H 2.699859 3.760431 2.544663 3.560880 1.831210 10 H 3.492135 4.360193 3.967512 5.037508 3.554005 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053066 1.070000 0.000000 10 H 2.103938 2.421527 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313683 -0.943018 0.000000 2 1 0 -0.994311 -1.768637 0.000000 3 6 0 1.023800 -1.161434 0.000000 4 1 0 1.406421 -2.160685 0.000000 5 1 0 1.699511 -0.331786 0.000000 6 6 0 -0.855816 0.498402 0.000000 7 1 0 -1.911828 0.670852 0.000000 8 6 0 0.000000 1.549185 0.000000 9 1 0 1.057018 1.383012 0.000000 10 1 0 -0.382620 2.548436 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1283560 6.1255276 4.6397328 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 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 70.0934994827 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 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=876022. Fock symm off for IB=2 I1= 1 I= 19 J= 15 Cut=1.00D-07 Err=1.08D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.633603131993E-01 A.U. after 11 cycles Convg = 0.3391D-08 -V/T = 1.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.31363 -1.12246 -0.87871 -0.71356 -0.62569 Alpha occ. eigenvalues -- -0.54537 -0.51591 -0.45706 -0.44329 -0.42843 Alpha occ. eigenvalues -- -0.34551 Alpha virt. eigenvalues -- 0.01875 0.07539 0.13918 0.15424 0.16403 Alpha virt. eigenvalues -- 0.17274 0.18754 0.19460 0.20378 0.20879 Alpha virt. eigenvalues -- 0.21778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138674 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.872330 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.217864 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.885375 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.885162 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138986 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.872915 0.000000 0.000000 0.000000 8 C 0.000000 4.218070 0.000000 0.000000 9 H 0.000000 0.000000 0.884858 0.000000 10 H 0.000000 0.000000 0.000000 0.885766 Mulliken atomic charges: 1 1 C -0.138674 2 H 0.127670 3 C -0.217864 4 H 0.114625 5 H 0.114838 6 C -0.138986 7 H 0.127085 8 C -0.218070 9 H 0.115142 10 H 0.114234 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011005 3 C 0.011599 6 C -0.011900 8 C 0.011306 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0031 Y= -0.0018 Z= 0.0000 Tot= 0.0036 N-N= 7.009349948269D+01 E-N=-1.118883562861D+02 KE=-1.339270375214D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.048843014 -0.004801683 0.049591413 2 1 0.017408271 -0.009010060 -0.001500599 3 6 0.033504425 -0.032740581 0.020343776 4 1 0.000850284 0.010432292 -0.016475408 5 1 -0.018211475 0.010322030 0.000217745 6 6 -0.020147420 0.044209969 -0.049227253 7 1 0.016886143 -0.010611180 0.001367550 8 6 0.045110783 -0.012149952 -0.020782208 9 1 -0.017800040 0.010382268 -0.000229851 10 1 -0.008757956 -0.006033102 0.016694834 ------------------------------------------------------------------- Cartesian Forces: Max 0.049591413 RMS 0.024011435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060180033 RMS 0.016283517 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01463 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-2.82483309D-02 EMin= 2.36824152D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.958 Iteration 1 RMS(Cart)= 0.12414889 RMS(Int)= 0.00608330 Iteration 2 RMS(Cart)= 0.00847711 RMS(Int)= 0.00002833 Iteration 3 RMS(Cart)= 0.00004539 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01784 0.00000 0.04267 0.04267 2.06468 R2 2.56096 -0.01966 0.00000 -0.03319 -0.03319 2.52777 R3 2.91018 -0.06018 0.00000 -0.18393 -0.18393 2.72625 R4 2.02201 0.01903 0.00000 0.04551 0.04551 2.06752 R5 2.02201 0.01821 0.00000 0.04356 0.04356 2.06557 R6 2.02201 0.01806 0.00000 0.04320 0.04320 2.06521 R7 2.56096 -0.01976 0.00000 -0.03336 -0.03336 2.52760 R8 2.02201 0.01806 0.00000 0.04319 0.04319 2.06519 R9 2.02201 0.01923 0.00000 0.04599 0.04599 2.06799 A1 2.09836 -0.00347 0.00000 -0.00311 -0.00311 2.09525 A2 2.09241 -0.02016 0.00000 -0.08807 -0.08807 2.00434 A3 2.09241 0.02363 0.00000 0.09118 0.09118 2.18359 A4 2.09836 -0.00110 0.00000 -0.00557 -0.00557 2.09278 A5 2.09241 0.01098 0.00000 0.05589 0.05589 2.14830 A6 2.09241 -0.00989 0.00000 -0.05031 -0.05031 2.04210 A7 2.09241 -0.01998 0.00000 -0.08773 -0.08773 2.00468 A8 2.09836 0.02264 0.00000 0.08737 0.08737 2.18572 A9 2.09241 -0.00266 0.00000 0.00037 0.00037 2.09278 A10 2.09836 0.01022 0.00000 0.05200 0.05200 2.15035 A11 2.09241 -0.00036 0.00000 -0.00181 -0.00181 2.09060 A12 2.09241 -0.00986 0.00000 -0.05019 -0.05019 2.04223 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.060180 0.000450 NO RMS Force 0.016284 0.000300 NO Maximum Displacement 0.285074 0.001800 NO RMS Displacement 0.128443 0.001200 NO Predicted change in Energy=-1.537036D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.641862 1.666250 0.043178 2 1 0 -0.668481 1.371434 -0.355997 3 6 0 -2.400908 2.543741 -0.622505 4 1 0 -2.045673 2.965855 -1.567303 5 1 0 -3.381465 2.873149 -0.269296 6 6 0 -1.998269 1.041961 1.293992 7 1 0 -1.251692 0.349665 1.691100 8 6 0 -3.136522 1.251766 1.964361 9 1 0 -3.918882 1.931376 1.617416 10 1 0 -3.315500 0.728628 2.908745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092579 0.000000 3 C 1.337638 2.108705 0.000000 4 H 2.108480 2.430248 1.094082 0.000000 5 H 2.140202 3.102089 1.093050 1.864875 0.000000 6 C 1.442670 2.144610 2.467879 3.448279 2.776752 7 H 2.145058 2.361091 3.389312 4.253475 3.840190 8 C 2.469159 3.389632 2.983656 4.074396 2.770939 9 H 2.780887 3.843566 2.774253 3.836860 2.176105 10 H 3.448430 4.251876 4.074413 5.162621 3.834484 6 7 8 9 10 6 C 0.000000 7 H 1.092861 0.000000 8 C 1.337547 2.107378 0.000000 9 H 2.141125 3.101796 1.092853 0.000000 10 H 2.107297 2.426021 1.094334 1.864994 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902669 -0.201650 0.000000 2 1 0 -1.963287 0.060682 0.000000 3 6 0 -0.530463 -1.486461 0.000000 4 1 0 -1.289600 -2.274323 0.000000 5 1 0 0.515203 -1.804805 0.000000 6 6 0 0.000000 0.923733 0.000000 7 1 0 -0.486048 1.902560 0.000000 8 6 0 1.335052 0.842070 0.000000 9 1 0 1.876612 -0.107161 0.000000 10 1 0 1.935596 1.756901 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6969431 5.9789024 4.6388409 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 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 70.1660780351 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 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=876022. Fock symm off for IB=2 I1= 1 I= 19 J= 8 Cut=1.00D-07 Err=2.69D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.493838523770E-01 A.U. after 13 cycles Convg = 0.2933D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.007332972 0.005401319 -0.001790665 2 1 0.007599523 -0.002132349 -0.003372022 3 6 0.005943211 -0.004083413 0.001007408 4 1 -0.002063369 0.003034534 -0.002788941 5 1 -0.002083108 0.001612569 -0.000626644 6 6 -0.008082495 0.003341239 0.001967028 7 1 0.005697677 -0.005390279 0.003191832 8 6 0.006506730 -0.003157800 -0.000877555 9 1 -0.002437609 0.001036423 0.000549888 10 1 -0.003747588 0.000337756 0.002739671 ------------------------------------------------------------------- Cartesian Forces: Max 0.008082495 RMS 0.003981370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008732277 RMS 0.003104311 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.40D-02 DEPred=-1.54D-02 R= 9.09D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.09D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01515 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15410 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16523 0.21765 0.22002 Eigenvalues --- 0.33558 0.35056 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38591 0.53930 0.54524 RFO step: Lambda=-1.16038847D-03 EMin= 2.36824152D-03 Quartic linear search produced a step of 0.01220. Iteration 1 RMS(Cart)= 0.02283933 RMS(Int)= 0.00008719 Iteration 2 RMS(Cart)= 0.00010187 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.22D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06468 0.00858 0.00052 0.02445 0.02497 2.08965 R2 2.52777 0.00055 -0.00040 0.00007 -0.00033 2.52744 R3 2.72625 0.00873 -0.00224 0.02575 0.02351 2.74976 R4 2.06752 0.00291 0.00056 0.00917 0.00973 2.07724 R5 2.06557 0.00215 0.00053 0.00706 0.00760 2.07316 R6 2.06521 0.00847 0.00053 0.02416 0.02469 2.08990 R7 2.52760 0.00066 -0.00041 0.00027 -0.00014 2.52746 R8 2.06519 0.00221 0.00053 0.00722 0.00775 2.07294 R9 2.06799 0.00282 0.00056 0.00893 0.00949 2.07748 A1 2.09525 -0.00141 -0.00004 -0.00711 -0.00715 2.08810 A2 2.00434 -0.00078 -0.00107 -0.00540 -0.00648 1.99786 A3 2.18359 0.00219 0.00111 0.01252 0.01363 2.19723 A4 2.09278 0.00380 -0.00007 0.02369 0.02362 2.11641 A5 2.14830 -0.00020 0.00068 0.00020 0.00088 2.14918 A6 2.04210 -0.00360 -0.00061 -0.02389 -0.02450 2.01760 A7 2.00468 -0.00079 -0.00107 -0.00571 -0.00678 1.99790 A8 2.18572 0.00189 0.00107 0.01102 0.01209 2.19781 A9 2.09278 -0.00110 0.00000 -0.00531 -0.00531 2.08747 A10 2.15035 -0.00042 0.00063 -0.00126 -0.00062 2.14973 A11 2.09060 0.00404 -0.00002 0.02532 0.02530 2.11591 A12 2.04223 -0.00362 -0.00061 -0.02407 -0.02468 2.01755 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008732 0.000450 NO RMS Force 0.003104 0.000300 NO Maximum Displacement 0.053321 0.001800 NO RMS Displacement 0.022793 0.001200 NO Predicted change in Energy=-5.861884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.645003 1.671385 0.038154 2 1 0 -0.658959 1.369114 -0.360753 3 6 0 -2.391694 2.549865 -0.639733 4 1 0 -2.044630 2.980185 -1.589825 5 1 0 -3.377174 2.889387 -0.297512 6 6 0 -2.003693 1.041259 1.299753 7 1 0 -1.243387 0.342208 1.695150 8 6 0 -3.136714 1.240144 1.982060 9 1 0 -3.929226 1.919343 1.644537 10 1 0 -3.328774 0.720934 2.931860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105793 0.000000 3 C 1.337462 2.115272 0.000000 4 H 2.126729 2.454843 1.099229 0.000000 5 H 2.143972 3.115112 1.097069 1.858491 0.000000 6 C 1.455111 2.161731 2.487578 3.480054 2.802371 7 H 2.161861 2.371251 3.412336 4.288587 3.874515 8 C 2.487959 3.412430 3.023942 4.120528 2.823876 9 H 2.803502 3.875383 2.824793 3.890783 2.239934 10 H 3.480226 4.288281 4.120605 5.215254 3.890164 6 7 8 9 10 6 C 0.000000 7 H 1.105927 0.000000 8 C 1.337473 2.115016 0.000000 9 H 2.144198 3.115068 1.096954 0.000000 10 H 2.126551 2.453920 1.099357 1.858474 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900475 -0.217086 0.000000 2 1 0 -1.974523 0.045970 0.000000 3 6 0 -0.534578 -1.503525 0.000000 4 1 0 -1.282307 -2.309257 0.000000 5 1 0 0.513078 -1.829068 0.000000 6 6 0 0.000000 0.925934 0.000000 7 1 0 -0.507193 1.908701 0.000000 8 6 0 1.336390 0.872123 0.000000 9 1 0 1.899139 -0.069483 0.000000 10 1 0 1.943780 1.788455 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8372921 5.8332934 4.5574567 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 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 69.9129182466 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 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=876022. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=1.28D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488908264178E-01 A.U. after 9 cycles Convg = 0.9909D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.003083584 -0.000267429 0.003076955 2 1 -0.000468857 -0.000041863 0.000469660 3 6 0.002989312 -0.002917999 0.001810331 4 1 -0.001175809 0.000125666 0.000829863 5 1 0.000037898 0.000176658 -0.000299365 6 6 -0.001276429 0.002711297 -0.002983592 7 1 -0.000228863 0.000475187 -0.000518441 8 6 0.004078881 -0.001174631 -0.001764393 9 1 -0.000159297 -0.000080885 0.000260136 10 1 -0.000713252 0.000994000 -0.000881153 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078881 RMS 0.001676894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006790433 RMS 0.001677250 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.93D-04 DEPred=-5.86D-04 R= 8.41D-01 SS= 1.41D+00 RLast= 7.07D-02 DXNew= 8.4853D-01 2.1206D-01 Trust test= 8.41D-01 RLast= 7.07D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01515 0.01515 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11572 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.16508 0.21996 0.24312 Eigenvalues --- 0.31188 0.37058 0.37230 0.37230 0.37230 Eigenvalues --- 0.37805 0.42898 0.53930 0.64008 RFO step: Lambda=-2.03210890D-04 EMin= 2.36824152D-03 Quartic linear search produced a step of -0.12781. Iteration 1 RMS(Cart)= 0.01329616 RMS(Int)= 0.00006688 Iteration 2 RMS(Cart)= 0.00006530 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.47D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08965 -0.00058 -0.00319 0.00688 0.00369 2.09333 R2 2.52744 -0.00394 0.00004 -0.00662 -0.00658 2.52086 R3 2.74976 -0.00679 -0.00300 -0.01272 -0.01572 2.73404 R4 2.07724 -0.00104 -0.00124 0.00058 -0.00067 2.07657 R5 2.07316 -0.00007 -0.00097 0.00222 0.00124 2.07441 R6 2.08990 -0.00064 -0.00316 0.00662 0.00346 2.09336 R7 2.52746 -0.00397 0.00002 -0.00662 -0.00660 2.52086 R8 2.07294 -0.00002 -0.00099 0.00241 0.00142 2.07436 R9 2.07748 -0.00111 -0.00121 0.00033 -0.00088 2.07660 A1 2.08810 0.00110 0.00091 0.00261 0.00353 2.09162 A2 1.99786 0.00041 0.00083 -0.00043 0.00040 1.99826 A3 2.19723 -0.00151 -0.00174 -0.00218 -0.00392 2.19330 A4 2.11641 0.00115 -0.00302 0.01450 0.01148 2.12789 A5 2.14918 -0.00022 -0.00011 -0.00140 -0.00151 2.14767 A6 2.01760 -0.00093 0.00313 -0.01310 -0.00997 2.00762 A7 1.99790 0.00041 0.00087 -0.00056 0.00030 1.99820 A8 2.19781 -0.00159 -0.00154 -0.00301 -0.00455 2.19326 A9 2.08747 0.00118 0.00068 0.00357 0.00425 2.09172 A10 2.14973 -0.00027 0.00008 -0.00216 -0.00208 2.14765 A11 2.11591 0.00120 -0.00323 0.01531 0.01207 2.12798 A12 2.01755 -0.00093 0.00315 -0.01314 -0.00999 2.00756 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006790 0.000450 NO RMS Force 0.001677 0.000300 NO Maximum Displacement 0.028674 0.001800 NO RMS Displacement 0.013315 0.001200 NO Predicted change in Energy=-1.132699D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.643501 1.668026 0.041920 2 1 0 -0.655814 1.365651 -0.358256 3 6 0 -2.392183 2.543881 -0.630282 4 1 0 -2.059804 2.983139 -1.581125 5 1 0 -3.377738 2.879970 -0.282817 6 6 0 -1.999825 1.041323 1.296304 7 1 0 -1.238295 0.341102 1.692403 8 6 0 -3.131655 1.243376 1.972799 9 1 0 -3.920909 1.924617 1.629369 10 1 0 -3.339529 0.732739 2.923377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107744 0.000000 3 C 1.333979 2.115940 0.000000 4 H 2.130048 2.466347 1.098875 0.000000 5 H 2.140523 3.115722 1.097728 1.852889 0.000000 6 C 1.446790 2.156183 2.474541 3.471865 2.787990 7 H 2.156157 2.365203 3.402727 4.286166 3.863231 8 C 2.474515 3.402728 3.002359 4.099514 2.797642 9 H 2.787906 3.863152 2.797590 3.858944 2.205490 10 H 3.471897 4.286259 4.099535 5.195434 3.858981 6 7 8 9 10 6 C 0.000000 7 H 1.107760 0.000000 8 C 1.333982 2.116017 0.000000 9 H 2.140491 3.115751 1.097705 0.000000 10 H 2.130117 2.466548 1.098890 1.852845 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.923578 0.000000 2 1 0 -0.504041 1.910006 0.000000 3 6 0 1.332415 0.858991 0.000000 4 1 0 1.957890 1.762488 0.000000 5 1 0 1.885875 -0.089001 0.000000 6 6 0 -0.899505 -0.209601 0.000000 7 1 0 -1.974577 0.057519 0.000000 8 6 0 -0.534196 -1.492588 0.000000 9 1 0 0.514658 -1.816412 0.000000 10 1 0 -1.272092 -2.306879 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7974272 5.9097490 4.6020430 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 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 70.0295239703 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 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=876022. Fock symm off for IB=2 I1= 1 I= 19 J= 7 Cut=1.00D-07 Err=4.28D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488176236918E-01 A.U. after 13 cycles Convg = 0.3180D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002931319 -0.000473477 -0.001827205 2 1 -0.001332684 0.000477918 0.000434466 3 6 -0.000586556 0.001337707 -0.001509518 4 1 -0.000323080 -0.000261594 0.000674756 5 1 0.000004095 0.000138478 -0.000212459 6 6 0.001901416 -0.002297273 0.001817122 7 1 -0.001101336 0.000915204 -0.000425806 8 6 -0.001434878 -0.000187595 0.001527066 9 1 -0.000128628 -0.000062675 0.000206074 10 1 0.000070332 0.000413307 -0.000684496 ------------------------------------------------------------------- Cartesian Forces: Max 0.002931319 RMS 0.001140368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002814218 RMS 0.000800202 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.32D-05 DEPred=-1.13D-04 R= 6.46D-01 SS= 1.41D+00 RLast= 3.02D-02 DXNew= 8.4853D-01 9.0735D-02 Trust test= 6.46D-01 RLast= 3.02D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01518 0.01518 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10708 0.16000 0.16000 Eigenvalues --- 0.16000 0.16110 0.16487 0.21996 0.23314 Eigenvalues --- 0.36351 0.37230 0.37230 0.37230 0.37358 Eigenvalues --- 0.40076 0.42722 0.53930 0.75670 RFO step: Lambda=-1.57941832D-05 EMin= 2.36824152D-03 Quartic linear search produced a step of -0.26097. Iteration 1 RMS(Cart)= 0.00275077 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.64D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09333 -0.00148 -0.00096 -0.00283 -0.00379 2.08954 R2 2.52086 0.00183 0.00172 0.00032 0.00203 2.52289 R3 2.73404 0.00281 0.00410 0.00053 0.00463 2.73867 R4 2.07657 -0.00079 0.00017 -0.00214 -0.00196 2.07461 R5 2.07441 -0.00003 -0.00032 0.00000 -0.00033 2.07408 R6 2.09336 -0.00149 -0.00090 -0.00291 -0.00381 2.08955 R7 2.52086 0.00182 0.00172 0.00029 0.00201 2.52287 R8 2.07436 -0.00001 -0.00037 0.00008 -0.00029 2.07407 R9 2.07660 -0.00080 0.00023 -0.00222 -0.00199 2.07462 A1 2.09162 -0.00034 -0.00092 0.00027 -0.00065 2.09098 A2 1.99826 -0.00008 -0.00010 0.00015 0.00005 1.99831 A3 2.19330 0.00042 0.00102 -0.00043 0.00059 2.19390 A4 2.12789 -0.00004 -0.00300 0.00235 -0.00065 2.12724 A5 2.14767 0.00028 0.00039 0.00085 0.00124 2.14891 A6 2.00762 -0.00024 0.00260 -0.00320 -0.00059 2.00703 A7 1.99820 -0.00007 -0.00008 0.00017 0.00009 1.99830 A8 2.19326 0.00042 0.00119 -0.00054 0.00065 2.19391 A9 2.09172 -0.00035 -0.00111 0.00037 -0.00074 2.09098 A10 2.14765 0.00028 0.00054 0.00075 0.00129 2.14894 A11 2.12798 -0.00005 -0.00315 0.00241 -0.00074 2.12724 A12 2.00756 -0.00024 0.00261 -0.00316 -0.00055 2.00701 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002814 0.000450 NO RMS Force 0.000800 0.000300 NO Maximum Displacement 0.007428 0.001800 NO RMS Displacement 0.002751 0.001200 NO Predicted change in Energy=-1.853125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.642793 1.668331 0.040845 2 1 0 -0.656899 1.366524 -0.358632 3 6 0 -2.391498 2.544944 -0.632479 4 1 0 -2.058253 2.983057 -1.582347 5 1 0 -3.377070 2.882171 -0.286717 6 6 0 -1.999748 1.040582 1.297355 7 1 0 -1.239678 0.341613 1.692831 8 6 0 -3.132225 1.242258 1.974978 9 1 0 -3.922511 1.922933 1.633299 10 1 0 -3.338579 0.731410 2.924559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105738 0.000000 3 C 1.335056 2.114829 0.000000 4 H 2.129756 2.464641 1.097836 0.000000 5 H 2.142060 3.114753 1.097554 1.851516 0.000000 6 C 1.449243 2.156797 2.478070 3.474092 2.792445 7 H 2.156790 2.366131 3.404178 4.286500 3.865422 8 C 2.478067 3.404176 3.007407 4.103456 2.804376 9 H 2.792463 3.865437 2.804399 3.865191 2.214522 10 H 3.474092 4.286504 4.103461 5.198206 3.865171 6 7 8 9 10 6 C 0.000000 7 H 1.105742 0.000000 8 C 1.335046 2.114829 0.000000 9 H 2.142059 3.114757 1.097550 0.000000 10 H 2.129753 2.464645 1.097840 1.851501 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900350 -0.210916 0.000000 2 1 0 -1.973648 0.054958 0.000000 3 6 0 -0.534801 -1.494951 0.000000 4 1 0 -1.272625 -2.307883 0.000000 5 1 0 0.513483 -1.820106 0.000000 6 6 0 0.000000 0.924722 0.000000 7 1 0 -0.503684 1.909084 0.000000 8 6 0 1.333557 0.861686 0.000000 9 1 0 1.889263 -0.084785 0.000000 10 1 0 1.956774 1.765485 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7955014 5.8917333 4.5910170 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 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 70.0045293359 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 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=876022. Fock symm off for IB=2 I1= 1 I= 19 J= 7 Cut=1.00D-07 Err=4.25D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487977240917E-01 A.U. after 13 cycles Convg = 0.2536D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000335206 -0.000037572 -0.000233948 2 1 -0.000252642 0.000084154 0.000092089 3 6 0.000063045 -0.000033581 -0.000004000 4 1 -0.000073330 -0.000002266 0.000066996 5 1 -0.000043406 0.000041602 -0.000025127 6 6 0.000216486 -0.000274059 0.000225749 7 1 -0.000202751 0.000176803 -0.000090938 8 6 0.000050648 -0.000038770 0.000014575 9 1 -0.000059152 0.000018840 0.000022863 10 1 -0.000034105 0.000064848 -0.000068260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335206 RMS 0.000134088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000283655 RMS 0.000088705 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.99D-05 DEPred=-1.85D-05 R= 1.07D+00 SS= 1.41D+00 RLast= 8.55D-03 DXNew= 8.4853D-01 2.5656D-02 Trust test= 1.07D+00 RLast= 8.55D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10520 0.16000 0.16000 Eigenvalues --- 0.16000 0.16052 0.16648 0.21997 0.23842 Eigenvalues --- 0.35543 0.36864 0.37230 0.37230 0.37231 Eigenvalues --- 0.37596 0.43254 0.53931 0.76980 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.03606280D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08690 -0.08690 Iteration 1 RMS(Cart)= 0.00090062 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.26D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08954 -0.00028 -0.00033 -0.00054 -0.00087 2.08867 R2 2.52289 0.00001 0.00018 -0.00016 0.00002 2.52291 R3 2.73867 0.00012 0.00040 0.00003 0.00043 2.73910 R4 2.07461 -0.00008 -0.00017 -0.00011 -0.00028 2.07433 R5 2.07408 0.00004 -0.00003 0.00017 0.00014 2.07422 R6 2.08955 -0.00028 -0.00033 -0.00055 -0.00088 2.08867 R7 2.52287 0.00003 0.00017 -0.00013 0.00004 2.52291 R8 2.07407 0.00005 -0.00003 0.00018 0.00016 2.07423 R9 2.07462 -0.00008 -0.00017 -0.00012 -0.00029 2.07433 A1 2.09098 0.00005 -0.00006 0.00032 0.00026 2.09123 A2 1.99831 0.00008 0.00000 0.00039 0.00039 1.99870 A3 2.19390 -0.00013 0.00005 -0.00070 -0.00065 2.19325 A4 2.12724 0.00005 -0.00006 0.00050 0.00045 2.12769 A5 2.14891 0.00003 0.00011 0.00011 0.00022 2.14914 A6 2.00703 -0.00007 -0.00005 -0.00062 -0.00067 2.00636 A7 1.99830 0.00008 0.00001 0.00039 0.00040 1.99870 A8 2.19391 -0.00013 0.00006 -0.00072 -0.00066 2.19324 A9 2.09098 0.00005 -0.00006 0.00032 0.00026 2.09124 A10 2.14894 0.00003 0.00011 0.00009 0.00020 2.14914 A11 2.12724 0.00005 -0.00006 0.00052 0.00045 2.12769 A12 2.00701 -0.00007 -0.00005 -0.00061 -0.00065 2.00635 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.002088 0.001800 NO RMS Displacement 0.000901 0.001200 YES Predicted change in Energy=-5.068158D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.642197 1.668055 0.040745 2 1 0 -0.656772 1.366638 -0.358913 3 6 0 -2.391527 2.544619 -0.631964 4 1 0 -2.059358 2.983309 -1.581769 5 1 0 -3.377127 2.881590 -0.285791 6 6 0 -1.999201 1.040203 1.297453 7 1 0 -1.239705 0.341445 1.693108 8 6 0 -3.131964 1.242445 1.974471 9 1 0 -3.922039 1.923282 1.632363 10 1 0 -3.339363 0.732237 2.923991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105279 0.000000 3 C 1.335064 2.114609 0.000000 4 H 2.129898 2.465005 1.097686 0.000000 5 H 2.142259 3.114605 1.097631 1.851059 0.000000 6 C 1.449471 2.156901 2.477870 3.474075 2.792141 7 H 2.156896 2.366775 3.403914 4.286735 3.864836 8 C 2.477871 3.403921 3.006229 4.102187 2.802800 9 H 2.792144 3.864842 2.802803 3.863144 2.212374 10 H 3.474080 4.286749 4.102187 5.196885 3.863140 6 7 8 9 10 6 C 0.000000 7 H 1.105278 0.000000 8 C 1.335068 2.114618 0.000000 9 H 2.142265 3.114614 1.097633 0.000000 10 H 2.129907 2.465026 1.097686 1.851055 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.925058 0.000000 2 1 0 -0.502819 1.909341 0.000000 3 6 0 1.333517 0.860798 0.000000 4 1 0 1.957875 1.763622 0.000000 5 1 0 1.888585 -0.086140 0.000000 6 6 0 -0.900783 -0.210528 0.000000 7 1 0 -1.973669 0.055097 0.000000 8 6 0 -0.534720 -1.494430 0.000000 9 1 0 0.513696 -1.819425 0.000000 10 1 0 -1.271750 -2.307880 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7825204 5.8950831 4.5924172 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 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 70.0076283593 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 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=876022. Fock symm off for IB=2 I1= 1 I= 19 J= 7 Cut=1.00D-07 Err=4.25D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971834432E-01 A.U. after 13 cycles Convg = 0.2026D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000026829 -0.000006066 -0.000014111 2 1 -0.000006657 -0.000000351 0.000006301 3 6 -0.000018272 -0.000012569 0.000034803 4 1 0.000002024 0.000012487 -0.000020593 5 1 -0.000004238 0.000006865 -0.000006683 6 6 0.000014641 -0.000019155 0.000016204 7 1 -0.000003688 0.000005638 -0.000005308 8 6 0.000004590 0.000022202 -0.000037474 9 1 -0.000006582 -0.000000550 0.000006536 10 1 -0.000008647 -0.000008503 0.000020324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037474 RMS 0.000015187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024330 RMS 0.000010493 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.41D-07 DEPred=-5.07D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.15D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10289 0.15905 0.16000 Eigenvalues --- 0.16000 0.16005 0.16390 0.21997 0.22550 Eigenvalues --- 0.35760 0.37129 0.37230 0.37230 0.37234 Eigenvalues --- 0.39347 0.43493 0.53944 0.76314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.45881121D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09524 -0.10295 0.00772 Iteration 1 RMS(Cart)= 0.00013635 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.16D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08867 -0.00001 -0.00005 0.00001 -0.00004 2.08863 R2 2.52291 0.00001 -0.00001 0.00004 0.00003 2.52294 R3 2.73910 0.00000 0.00001 0.00002 0.00002 2.73912 R4 2.07433 0.00002 -0.00001 0.00007 0.00006 2.07438 R5 2.07422 0.00000 0.00002 0.00000 0.00002 2.07424 R6 2.08867 -0.00001 -0.00005 0.00001 -0.00004 2.08863 R7 2.52291 0.00001 -0.00001 0.00003 0.00002 2.52293 R8 2.07423 0.00000 0.00002 -0.00001 0.00001 2.07424 R9 2.07433 0.00002 -0.00001 0.00007 0.00006 2.07438 A1 2.09123 0.00002 0.00003 0.00006 0.00009 2.09132 A2 1.99870 0.00001 0.00004 -0.00001 0.00003 1.99873 A3 2.19325 -0.00002 -0.00007 -0.00005 -0.00012 2.19313 A4 2.12769 0.00000 0.00005 -0.00002 0.00003 2.12771 A5 2.14914 0.00001 0.00001 0.00006 0.00007 2.14921 A6 2.00636 -0.00001 -0.00006 -0.00004 -0.00010 2.00626 A7 1.99870 0.00001 0.00004 0.00000 0.00004 1.99873 A8 2.19324 -0.00002 -0.00007 -0.00005 -0.00012 2.19312 A9 2.09124 0.00002 0.00003 0.00005 0.00008 2.09133 A10 2.14914 0.00001 0.00001 0.00006 0.00007 2.14921 A11 2.12769 0.00000 0.00005 -0.00003 0.00002 2.12772 A12 2.00635 -0.00001 -0.00006 -0.00004 -0.00009 2.00626 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000304 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-8.065155D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1053 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3351 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4495 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0977 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0976 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1053 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3351 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0976 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.8189 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.5173 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.6638 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.9074 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.1364 -DE/DX = 0.0 ! ! A6 A(4,3,5) 114.9561 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.5169 -DE/DX = 0.0 ! ! A8 A(1,6,8) 125.6636 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8195 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.1365 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.9079 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9555 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.642197 1.668055 0.040745 2 1 0 -0.656772 1.366638 -0.358913 3 6 0 -2.391527 2.544619 -0.631964 4 1 0 -2.059358 2.983309 -1.581769 5 1 0 -3.377127 2.881590 -0.285791 6 6 0 -1.999201 1.040203 1.297453 7 1 0 -1.239705 0.341445 1.693108 8 6 0 -3.131964 1.242445 1.974471 9 1 0 -3.922039 1.923282 1.632363 10 1 0 -3.339363 0.732237 2.923991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105279 0.000000 3 C 1.335064 2.114609 0.000000 4 H 2.129898 2.465005 1.097686 0.000000 5 H 2.142259 3.114605 1.097631 1.851059 0.000000 6 C 1.449471 2.156901 2.477870 3.474075 2.792141 7 H 2.156896 2.366775 3.403914 4.286735 3.864836 8 C 2.477871 3.403921 3.006229 4.102187 2.802800 9 H 2.792144 3.864842 2.802803 3.863144 2.212374 10 H 3.474080 4.286749 4.102187 5.196885 3.863140 6 7 8 9 10 6 C 0.000000 7 H 1.105278 0.000000 8 C 1.335068 2.114618 0.000000 9 H 2.142265 3.114614 1.097633 0.000000 10 H 2.129907 2.465026 1.097686 1.851055 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.925058 0.000000 2 1 0 -0.502819 1.909341 0.000000 3 6 0 1.333517 0.860798 0.000000 4 1 0 1.957875 1.763622 0.000000 5 1 0 1.888585 -0.086140 0.000000 6 6 0 -0.900783 -0.210528 0.000000 7 1 0 -1.973669 0.055097 0.000000 8 6 0 -0.534720 -1.494430 0.000000 9 1 0 0.513696 -1.819425 0.000000 10 1 0 -1.271750 -2.307880 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7825204 5.8950831 4.5924172 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.32733 -1.12532 -0.88834 -0.70104 -0.61967 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44831 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08501 0.14489 0.14521 0.15733 Alpha virt. eigenvalues -- 0.16932 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136326 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880348 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.207980 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887323 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.888023 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136325 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.880348 0.000000 0.000000 0.000000 8 C 0.000000 4.207980 0.000000 0.000000 9 H 0.000000 0.000000 0.888023 0.000000 10 H 0.000000 0.000000 0.000000 0.887323 Mulliken atomic charges: 1 1 C -0.136326 2 H 0.119652 3 C -0.207980 4 H 0.112677 5 H 0.111977 6 C -0.136325 7 H 0.119652 8 C -0.207980 9 H 0.111977 10 H 0.112677 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016674 3 C 0.016674 6 C -0.016673 8 C 0.016674 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0325 Y= -0.0257 Z= 0.0000 Tot= 0.0414 N-N= 7.000762835932D+01 E-N=-1.117217546750D+02 KE=-1.339906309061D+01 1|1|UNPC-CHWS-103|FOpt|RAM1|ZDO|C4H6|RAM209|20-Mar-2012|0||# opt am1 g eom=connectivity||butadiene opt A1||0,1|C,-1.6421973369,1.668055346,0. 0407445458|H,-0.6567720828,1.3666378235,-0.3589131342|C,-2.3915270117, 2.5446192864,-0.6319642719|H,-2.0593580146,2.9833092583,-1.5817689865| H,-3.3771273748,2.8815904958,-0.2857912137|C,-1.9992011661,1.040202984 3,1.2974525935|H,-1.2397050748,0.3414450093,1.693108149|C,-3.131963588 2,1.2424445206,1.9744709684|H,-3.9220394386,1.9232824677,1.6323627211| H,-3.3393626637,0.7322366444,2.923990636||Version=IA32W-G09RevB.01|Sta te=1-A'|HF=0.0487972|RMSD=2.026e-009|RMSF=1.519e-005|Dipole=-0.0141392 ,0.0081045,0.0000325|PG=CS [SG(C4H6)]||@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 12:44:11 2012.