Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039445/Gau-45673.inp" -scrdir="/home/scan-user-1/run/10039445/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 45674. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Oct-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.393400.cx1/rwf -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.13384 -1.90052 -0.03091 C -4.15891 0.70491 0.83405 C -5.29085 0.60369 -0.02926 C -5.69504 -0.68048 -0.72901 H -5.3239 -0.66315 -1.78778 H -5.50774 -1.92057 1.0269 H -4.31987 0.36066 1.88966 H -3.66723 1.71093 0.88289 H -5.24767 1.43198 -0.78418 H -5.50967 -2.82896 -0.53421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5135 estimate D2E/DX2 ! ! R2 R(1,6) 1.1221 estimate D2E/DX2 ! ! R3 R(1,10) 1.121 estimate D2E/DX2 ! ! R4 R(2,3) 1.4272 estimate D2E/DX2 ! ! R5 R(2,7) 1.1219 estimate D2E/DX2 ! ! R6 R(2,8) 1.1208 estimate D2E/DX2 ! ! R7 R(3,4) 1.5173 estimate D2E/DX2 ! ! R8 R(3,9) 1.1215 estimate D2E/DX2 ! ! R9 R(4,5) 1.1221 estimate D2E/DX2 ! ! A1 A(4,1,6) 109.0051 estimate D2E/DX2 ! ! A2 A(4,1,10) 109.6479 estimate D2E/DX2 ! ! A3 A(6,1,10) 107.2623 estimate D2E/DX2 ! ! A4 A(3,2,7) 115.6965 estimate D2E/DX2 ! ! A5 A(3,2,8) 115.973 estimate D2E/DX2 ! ! A6 A(7,2,8) 107.2985 estimate D2E/DX2 ! ! A7 A(2,3,4) 123.3866 estimate D2E/DX2 ! ! A8 A(2,3,9) 108.921 estimate D2E/DX2 ! ! A9 A(4,3,9) 108.9593 estimate D2E/DX2 ! ! A10 A(1,4,3) 111.7624 estimate D2E/DX2 ! ! A11 A(1,4,5) 108.9666 estimate D2E/DX2 ! ! A12 A(3,4,5) 109.5112 estimate D2E/DX2 ! ! D1 D(6,1,4,3) 59.049 estimate D2E/DX2 ! ! D2 D(6,1,4,5) -179.7885 estimate D2E/DX2 ! ! D3 D(10,1,4,3) 176.193 estimate D2E/DX2 ! ! D4 D(10,1,4,5) -62.6445 estimate D2E/DX2 ! ! D5 D(7,2,3,4) -82.163 estimate D2E/DX2 ! ! D6 D(7,2,3,9) 148.2502 estimate D2E/DX2 ! ! D7 D(8,2,3,4) 150.8618 estimate D2E/DX2 ! ! D8 D(8,2,3,9) 21.275 estimate D2E/DX2 ! ! D9 D(2,3,4,1) 21.8135 estimate D2E/DX2 ! ! D10 D(2,3,4,5) -99.0327 estimate D2E/DX2 ! ! D11 D(9,3,4,1) 151.3844 estimate D2E/DX2 ! ! D12 D(9,3,4,5) 30.5382 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 -5.133841 -1.900525 -0.030910 2 6 0 -4.158912 0.704906 0.834054 3 6 0 -5.290849 0.603691 -0.029264 4 6 0 -5.695038 -0.680477 -0.729009 5 1 0 -5.323897 -0.663155 -1.787776 6 1 0 -5.507737 -1.920569 1.026902 7 1 0 -4.319874 0.360661 1.889663 8 1 0 -3.667228 1.710927 0.882890 9 1 0 -5.247672 1.431981 -0.784183 10 1 0 -5.509670 -2.828957 -0.534208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.913231 0.000000 3 C 2.509134 1.427180 0.000000 4 C 1.513539 2.592708 1.517267 0.000000 5 H 2.157263 3.178486 2.167569 1.122067 0.000000 6 H 1.122126 2.957978 2.744889 2.157808 3.088252 7 H 3.076378 1.121929 2.164286 3.135679 3.947128 8 H 4.003569 1.120811 2.166596 3.525485 3.938689 9 H 3.418475 2.081520 1.121531 2.160014 2.324350 10 H 1.120956 4.023043 3.476481 2.165242 2.509311 6 7 8 9 10 6 H 0.000000 7 H 2.712818 0.000000 8 H 4.073816 1.806310 0.000000 9 H 3.819326 3.026217 2.314032 0.000000 10 H 1.806166 4.179046 5.100324 4.276298 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 -1.452981 -0.621732 -0.137051 2 6 0 1.458810 -0.550382 -0.194471 3 6 0 0.714708 0.570677 0.281323 4 6 0 -0.784672 0.715474 0.099683 5 1 0 -0.993120 1.387212 -0.774589 6 1 0 -1.248164 -1.292748 0.738708 7 1 0 1.445708 -1.458152 0.464700 8 1 0 2.527880 -0.350676 -0.465440 9 1 0 1.216172 1.512785 -0.063347 10 1 0 -2.563662 -0.482644 -0.196938 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7756605 5.8273807 4.5682122 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.3449960842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.195614259278 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0153 ********************************************************************** 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 -- -0.98928 -0.89226 -0.77864 -0.65030 -0.58462 Alpha occ. eigenvalues -- -0.51426 -0.49043 -0.44929 -0.43018 -0.39356 Alpha occ. eigenvalues -- -0.33377 Alpha virt. eigenvalues -- -0.01577 0.02194 0.15385 0.16824 0.18873 Alpha virt. eigenvalues -- 0.20120 0.20693 0.21491 0.22009 0.22331 Alpha virt. eigenvalues -- 0.22930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.267263 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.296322 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.134446 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.109440 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859496 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864403 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.847354 0.000000 0.000000 0.000000 8 H 0.000000 0.869746 0.000000 0.000000 9 H 0.000000 0.000000 0.880898 0.000000 10 H 0.000000 0.000000 0.000000 0.870631 Mulliken charges: 1 1 C -0.267263 2 C -0.296322 3 C -0.134446 4 C -0.109440 5 H 0.140504 6 H 0.135597 7 H 0.152646 8 H 0.130254 9 H 0.119102 10 H 0.129369 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002297 2 C -0.013423 3 C -0.015344 4 C 0.031064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2163 Y= 0.3003 Z= 0.2025 Tot= 0.4219 N-N= 6.934499608416D+01 E-N=-1.125298611187D+02 KE=-1.275572108355D+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 -0.147929175 0.073923645 -0.045582322 2 6 -0.109461103 0.037861167 0.008500643 3 6 0.089463754 -0.016733674 -0.020534990 4 6 0.127821381 -0.065254610 0.077523254 5 1 -0.029702938 0.002578956 0.006749659 6 1 0.031268938 -0.001615575 -0.010347764 7 1 0.021886163 -0.015885481 -0.024044282 8 1 0.000187116 -0.020872107 -0.006084098 9 1 -0.014686075 -0.002925497 0.008325066 10 1 0.031151939 0.008923176 0.005494834 ------------------------------------------------------------------- Cartesian Forces: Max 0.147929175 RMS 0.052726538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120447359 RMS 0.032404790 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 --- 0.00538 0.00587 0.01729 0.02707 0.03521 Eigenvalues --- 0.04549 0.05541 0.12107 0.13819 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.23150 0.23460 Eigenvalues --- 0.30631 0.30997 0.31349 0.31355 0.31369 Eigenvalues --- 0.31409 0.31467 0.31482 0.41397 RFO step: Lambda=-1.11165923D-01 EMin= 5.37537626D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.05422873 RMS(Int)= 0.00647289 Iteration 2 RMS(Cart)= 0.00694808 RMS(Int)= 0.00354866 Iteration 3 RMS(Cart)= 0.00003125 RMS(Int)= 0.00354849 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00354849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86017 -0.12045 0.00000 -0.18290 -0.18290 2.67728 R2 2.12051 -0.02014 0.00000 -0.03034 -0.03034 2.09017 R3 2.11830 -0.02030 0.00000 -0.03049 -0.03049 2.08781 R4 2.69698 -0.08231 0.00000 -0.10024 -0.10024 2.59674 R5 2.12014 -0.02089 0.00000 -0.03144 -0.03144 2.08870 R6 2.11803 -0.01892 0.00000 -0.02840 -0.02840 2.08963 R7 2.86722 -0.03467 0.00000 -0.05311 -0.05311 2.81411 R8 2.11939 -0.00833 0.00000 -0.01253 -0.01253 2.10686 R9 2.12040 -0.01615 0.00000 -0.02432 -0.02432 2.09608 A1 1.90250 0.03399 0.00000 0.09658 0.08979 1.99229 A2 1.91372 0.03190 0.00000 0.09143 0.08467 1.99839 A3 1.87208 0.00221 0.00000 0.03945 0.02875 1.90083 A4 2.01929 0.02593 0.00000 0.07549 0.07146 2.09074 A5 2.02411 0.00836 0.00000 0.03401 0.02991 2.05402 A6 1.87271 0.00098 0.00000 0.02409 0.01874 1.89145 A7 2.15350 0.01198 0.00000 0.03058 0.02894 2.18245 A8 1.90103 0.00581 0.00000 0.03197 0.03001 1.93104 A9 1.90170 0.00142 0.00000 0.01901 0.01684 1.91854 A10 1.95062 0.03775 0.00000 0.08176 0.07819 2.02881 A11 1.90183 0.00600 0.00000 0.04553 0.04115 1.94298 A12 1.91133 -0.00200 0.00000 0.02320 0.01801 1.92934 D1 1.03060 -0.03303 0.00000 -0.13322 -0.13843 0.89217 D2 -3.13790 -0.00721 0.00000 -0.02084 -0.02319 3.12210 D3 3.07515 0.00747 0.00000 0.02226 0.02460 3.09975 D4 -1.09335 0.03329 0.00000 0.13464 0.13985 -0.95350 D5 -1.43402 0.03583 0.00000 0.15944 0.16143 -1.27258 D6 2.58745 0.01515 0.00000 0.06323 0.06429 2.65174 D7 2.63303 0.00108 0.00000 0.01757 0.01651 2.64955 D8 0.37132 -0.01960 0.00000 -0.07864 -0.08063 0.29069 D9 0.38072 0.00438 0.00000 0.01368 0.01410 0.39482 D10 -1.72845 -0.02639 0.00000 -0.11255 -0.11335 -1.84180 D11 2.64216 0.02689 0.00000 0.11530 0.11610 2.75826 D12 0.53299 -0.00388 0.00000 -0.01093 -0.01135 0.52164 Item Value Threshold Converged? Maximum Force 0.120447 0.000450 NO RMS Force 0.032405 0.000300 NO Maximum Displacement 0.141808 0.001800 NO RMS Displacement 0.054475 0.001200 NO Predicted change in Energy=-5.903108D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.208882 -1.879747 -0.050876 2 6 0 -4.198418 0.739903 0.840580 3 6 0 -5.241633 0.587922 -0.040811 4 6 0 -5.624409 -0.691176 -0.700357 5 1 0 -5.318593 -0.686078 -1.766548 6 1 0 -5.473366 -1.925268 1.022144 7 1 0 -4.282084 0.334897 1.865585 8 1 0 -3.713323 1.732034 0.896367 9 1 0 -5.250519 1.417157 -0.785994 10 1 0 -5.543486 -2.811162 -0.541934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.945895 0.000000 3 C 2.467907 1.374135 0.000000 4 C 1.416753 2.540850 1.489164 0.000000 5 H 2.092944 3.175741 2.146431 1.109195 0.000000 6 H 1.106072 2.959999 2.738558 2.124336 3.055544 7 H 3.071876 1.105290 2.149210 3.072250 3.912689 8 H 4.022304 1.105782 2.126741 3.474726 3.938944 9 H 3.378122 2.052153 1.114902 2.142940 2.321577 10 H 1.104822 4.041115 3.449060 2.127437 2.462973 6 7 8 9 10 6 H 0.000000 7 H 2.690518 0.000000 8 H 4.060718 1.793005 0.000000 9 H 3.806682 3.023248 2.300535 0.000000 10 H 1.798907 4.157519 5.104786 4.245477 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 -1.470072 -0.561375 -0.113907 2 6 0 1.474777 -0.514720 -0.177014 3 6 0 0.707514 0.537872 0.260711 4 6 0 -0.766894 0.652258 0.085653 5 1 0 -1.008830 1.393081 -0.703626 6 1 0 -1.248025 -1.341874 0.637700 7 1 0 1.422686 -1.487064 0.345957 8 1 0 2.532063 -0.310301 -0.428237 9 1 0 1.195877 1.509369 0.014331 10 1 0 -2.565719 -0.447427 -0.198788 --------------------------------------------------------------------- Rotational constants (GHZ): 18.8509456 5.8252931 4.6538814 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1252567888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.013016 0.000098 0.000577 Ang= -1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.135495496736 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0105 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 -0.108022669 0.042909752 -0.020520601 2 6 -0.069501410 0.028301049 0.023597440 3 6 0.056624708 -0.003033762 -0.028832407 4 6 0.090115373 -0.046581865 0.047243857 5 1 -0.025542503 0.004596753 -0.000778941 6 1 0.023689647 -0.002223972 -0.005605732 7 1 0.018364609 -0.014414373 -0.017635389 8 1 0.002311380 -0.012269421 -0.003616549 9 1 -0.013178359 -0.000545606 0.003885988 10 1 0.025139225 0.003261446 0.002262333 ------------------------------------------------------------------- Cartesian Forces: Max 0.108022669 RMS 0.036433732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065170299 RMS 0.019950354 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= -6.01D-02 DEPred=-5.90D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 5.0454D-01 1.2965D+00 Trust test= 1.02D+00 RLast= 4.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00538 0.00587 0.01715 0.02316 0.02650 Eigenvalues --- 0.03637 0.03911 0.12887 0.14213 0.15536 Eigenvalues --- 0.16000 0.16000 0.16019 0.22462 0.22911 Eigenvalues --- 0.29731 0.31176 0.31331 0.31359 0.31396 Eigenvalues --- 0.31454 0.31477 0.32562 0.44080 RFO step: Lambda=-1.95604350D-02 EMin= 5.37553363D-03 Quartic linear search produced a step of 1.28958. Iteration 1 RMS(Cart)= 0.07771988 RMS(Int)= 0.06674259 Iteration 2 RMS(Cart)= 0.04967123 RMS(Int)= 0.02317919 Iteration 3 RMS(Cart)= 0.00407524 RMS(Int)= 0.02294655 Iteration 4 RMS(Cart)= 0.00004317 RMS(Int)= 0.02294648 Iteration 5 RMS(Cart)= 0.00000250 RMS(Int)= 0.02294648 Iteration 6 RMS(Cart)= 0.00000014 RMS(Int)= 0.02294648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67728 -0.06517 -0.23586 0.05929 -0.17658 2.50070 R2 2.09017 -0.01101 -0.03912 0.00901 -0.03011 2.06006 R3 2.08781 -0.01137 -0.03932 0.00725 -0.03207 2.05574 R4 2.59674 -0.03538 -0.12927 0.07176 -0.05751 2.53923 R5 2.08870 -0.01246 -0.04055 0.00248 -0.03807 2.05062 R6 2.08963 -0.01018 -0.03662 0.00947 -0.02715 2.06247 R7 2.81411 -0.01308 -0.06849 0.05551 -0.01298 2.80113 R8 2.10686 -0.00290 -0.01615 0.01456 -0.00159 2.10527 R9 2.09608 -0.00627 -0.03137 0.02401 -0.00736 2.08872 A1 1.99229 0.02322 0.11579 0.07651 0.13714 2.12943 A2 1.99839 0.02244 0.10919 0.08337 0.13745 2.13584 A3 1.90083 -0.00221 0.03707 0.05018 0.02640 1.92723 A4 2.09074 0.01700 0.09215 0.03327 0.09943 2.19017 A5 2.05402 0.00622 0.03857 0.04178 0.05413 2.10815 A6 1.89145 -0.00052 0.02416 0.02616 0.02213 1.91358 A7 2.18245 0.00704 0.03733 0.01562 0.03703 2.21948 A8 1.93104 0.00631 0.03870 0.06709 0.08961 2.02065 A9 1.91854 0.00066 0.02172 0.02824 0.03191 1.95046 A10 2.02881 0.02673 0.10084 0.05988 0.12793 2.15675 A11 1.94298 0.00627 0.05307 0.09631 0.11689 2.05987 A12 1.92934 -0.00421 0.02322 0.02692 0.01145 1.94079 D1 0.89217 -0.02992 -0.17852 -0.15447 -0.35326 0.53890 D2 3.12210 -0.00668 -0.02990 0.02533 -0.00608 3.11601 D3 3.09975 0.00787 0.03173 0.05997 0.09321 -3.09022 D4 -0.95350 0.03112 0.18035 0.23977 0.44039 -0.51311 D5 -1.27258 0.03219 0.20818 0.25894 0.47519 -0.79739 D6 2.65174 0.01365 0.08290 0.09832 0.18205 2.83379 D7 2.64955 0.00224 0.02130 0.11287 0.13335 2.78290 D8 0.29069 -0.01630 -0.10398 -0.04775 -0.15980 0.13088 D9 0.39482 0.00393 0.01819 0.01474 0.03186 0.42668 D10 -1.84180 -0.02412 -0.14618 -0.19762 -0.34195 -2.18374 D11 2.75826 0.02441 0.14972 0.18872 0.33659 3.09485 D12 0.52164 -0.00364 -0.01464 -0.02364 -0.03721 0.48442 Item Value Threshold Converged? Maximum Force 0.065170 0.000450 NO RMS Force 0.019950 0.000300 NO Maximum Displacement 0.277408 0.001800 NO RMS Displacement 0.117635 0.001200 NO Predicted change in Energy=-7.289935D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.355680 -1.872646 -0.053742 2 6 0 -4.241525 0.821359 0.878721 3 6 0 -5.128557 0.589815 -0.103671 4 6 0 -5.491003 -0.721468 -0.692203 5 1 0 -5.358196 -0.717503 -1.789491 6 1 0 -5.449587 -1.946938 1.029799 7 1 0 -4.164997 0.259220 1.803750 8 1 0 -3.803842 1.811952 1.014164 9 1 0 -5.277390 1.422874 -0.828232 10 1 0 -5.583939 -2.828181 -0.520938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.060800 0.000000 3 C 2.473417 1.343700 0.000000 4 C 1.323313 2.531663 1.482296 0.000000 5 H 2.084990 3.276340 2.145648 1.105303 0.000000 6 H 1.090137 3.024187 2.796950 2.113950 3.077053 7 H 3.068038 1.085144 2.162405 2.991626 3.910127 8 H 4.138223 1.091414 2.120859 3.489473 4.083460 9 H 3.386210 2.085311 1.114059 2.159245 2.347715 10 H 1.087852 4.132828 3.473354 2.115706 2.472883 6 7 8 9 10 6 H 0.000000 7 H 2.667640 0.000000 8 H 4.103410 1.779004 0.000000 9 H 3.851956 3.085262 2.391056 0.000000 10 H 1.788694 4.116992 5.201550 4.273158 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 -1.524714 -0.499015 -0.039042 2 6 0 1.534675 -0.487017 -0.131178 3 6 0 0.714196 0.525706 0.195526 4 6 0 -0.757224 0.577164 0.023838 5 1 0 -1.060830 1.466233 -0.558463 6 1 0 -1.274546 -1.418821 0.489894 7 1 0 1.360218 -1.535188 0.088913 8 1 0 2.602548 -0.315777 -0.277842 9 1 0 1.168112 1.542889 0.174823 10 1 0 -2.597096 -0.440369 -0.212189 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2249513 5.6067794 4.5420075 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.4234726126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.011041 0.000639 0.000828 Ang= -1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726365448322E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 1.0056 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 -0.042669007 -0.017649906 0.016549848 2 6 -0.032656821 0.011642853 0.016502129 3 6 0.024360865 0.002383450 -0.022504916 4 6 0.039075100 0.017748699 -0.001374034 5 1 -0.014569037 0.003088968 0.000961203 6 1 0.010649024 -0.000342505 -0.001545739 7 1 0.009845718 -0.009267860 -0.010511199 8 1 0.000542945 -0.003721925 -0.002230986 9 1 -0.005474667 -0.004247305 0.005061558 10 1 0.010895880 0.000365529 -0.000907864 ------------------------------------------------------------------- Cartesian Forces: Max 0.042669007 RMS 0.015993913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019974879 RMS 0.008121357 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= -6.29D-02 DEPred=-7.29D-02 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 9.97D-01 DXNew= 8.4853D-01 2.9902D+00 Trust test= 8.62D-01 RLast= 9.97D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00538 0.00590 0.01215 0.01482 0.01692 Eigenvalues --- 0.01938 0.02765 0.14498 0.15207 0.15950 Eigenvalues --- 0.16000 0.16007 0.16161 0.21772 0.22547 Eigenvalues --- 0.30760 0.31030 0.31354 0.31382 0.31438 Eigenvalues --- 0.31474 0.31729 0.36391 0.42531 RFO step: Lambda=-2.35013277D-02 EMin= 5.37579734D-03 Quartic linear search produced a step of 0.56291. Iteration 1 RMS(Cart)= 0.08861919 RMS(Int)= 0.07924940 Iteration 2 RMS(Cart)= 0.05661490 RMS(Int)= 0.02157719 Iteration 3 RMS(Cart)= 0.00595257 RMS(Int)= 0.02082458 Iteration 4 RMS(Cart)= 0.00007852 RMS(Int)= 0.02082437 Iteration 5 RMS(Cart)= 0.00000139 RMS(Int)= 0.02082437 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.02082437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50070 0.01997 -0.09940 0.20748 0.10808 2.60878 R2 2.06006 -0.00243 -0.01695 0.00981 -0.00714 2.05292 R3 2.05574 -0.00222 -0.01805 0.01164 -0.00642 2.04932 R4 2.53923 -0.01218 -0.03237 0.00543 -0.02695 2.51228 R5 2.05062 -0.00346 -0.02143 0.00907 -0.01236 2.03827 R6 2.06247 -0.00344 -0.01528 0.00377 -0.01152 2.05096 R7 2.80113 -0.00910 -0.00731 -0.02168 -0.02898 2.77215 R8 2.10527 -0.00574 -0.00090 -0.02103 -0.02192 2.08334 R9 2.08872 -0.00269 -0.00414 -0.00263 -0.00677 2.08194 A1 2.12943 0.00430 0.07720 0.00373 0.03508 2.16451 A2 2.13584 0.00338 0.07737 -0.00213 0.02939 2.16523 A3 1.92723 -0.00042 0.01486 0.05521 0.02412 1.95135 A4 2.19017 0.00045 0.05597 -0.02581 0.00464 2.19481 A5 2.10815 0.00204 0.03047 0.02098 0.02593 2.13408 A6 1.91358 0.00259 0.01246 0.05030 0.03714 1.95072 A7 2.21948 -0.00439 0.02084 -0.02538 -0.02493 2.19454 A8 2.02065 0.00524 0.05044 0.03650 0.06682 2.08748 A9 1.95046 0.00301 0.01796 0.04207 0.03912 1.98958 A10 2.15675 0.00510 0.07202 -0.00871 0.02472 2.18147 A11 2.05987 0.00331 0.06580 0.04263 0.07062 2.13049 A12 1.94079 -0.00149 0.00645 0.05430 0.02122 1.96201 D1 0.53890 -0.01591 -0.19886 -0.19060 -0.39711 0.14179 D2 3.11601 -0.00213 -0.00342 0.00898 0.01065 3.12666 D3 -3.09022 0.00235 0.05247 -0.03233 0.01505 -3.07517 D4 -0.51311 0.01613 0.24790 0.16725 0.42280 -0.09030 D5 -0.79739 0.01893 0.26749 0.24317 0.51450 -0.28288 D6 2.83379 0.00821 0.10248 0.09762 0.19812 3.03191 D7 2.78290 0.00338 0.07506 0.09726 0.17430 2.95719 D8 0.13088 -0.00734 -0.08995 -0.04829 -0.14209 -0.01120 D9 0.42668 0.00168 0.01793 0.02635 0.04143 0.46811 D10 -2.18374 -0.01248 -0.19249 -0.15976 -0.34617 -2.52991 D11 3.09485 0.01267 0.18947 0.16671 0.35010 -2.83823 D12 0.48442 -0.00149 -0.02095 -0.01941 -0.03750 0.44693 Item Value Threshold Converged? Maximum Force 0.019975 0.000450 NO RMS Force 0.008121 0.000300 NO Maximum Displacement 0.277708 0.001800 NO RMS Displacement 0.136339 0.001200 NO Predicted change in Energy=-2.801887D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.444629 -1.870321 -0.002773 2 6 0 -4.298892 0.841559 0.897172 3 6 0 -5.025835 0.613418 -0.192287 4 6 0 -5.357818 -0.706357 -0.739962 5 1 0 -5.393743 -0.707324 -1.841093 6 1 0 -5.399355 -1.907478 1.082006 7 1 0 -4.060542 0.116239 1.659070 8 1 0 -3.945897 1.833347 1.161121 9 1 0 -5.294889 1.453708 -0.853299 10 1 0 -5.633115 -2.848307 -0.431798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.078459 0.000000 3 C 2.525918 1.329442 0.000000 4 C 1.380505 2.489493 1.466958 0.000000 5 H 2.175908 3.331041 2.144359 1.101718 0.000000 6 H 1.086359 2.966881 2.849255 2.182654 3.159891 7 H 2.936638 1.078605 2.146276 2.848674 3.834948 8 H 4.161491 1.085319 2.118067 3.472425 4.191009 9 H 3.434383 2.104966 1.102458 2.163952 2.378144 10 H 1.084456 4.142634 3.522739 2.181444 2.574339 6 7 8 9 10 6 H 0.000000 7 H 2.494164 0.000000 8 H 4.014046 1.791523 0.000000 9 H 3.879933 3.102327 2.453934 0.000000 10 H 1.797611 3.953890 5.225129 4.335826 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 -1.558968 -0.489854 0.038304 2 6 0 1.516948 -0.515947 -0.084049 3 6 0 0.743728 0.544423 0.128464 4 6 0 -0.710667 0.595150 -0.056279 5 1 0 -1.053408 1.575237 -0.424708 6 1 0 -1.252067 -1.472936 0.384047 7 1 0 1.176709 -1.534984 -0.179913 8 1 0 2.600277 -0.450822 -0.092711 9 1 0 1.206665 1.527662 0.313785 10 1 0 -2.624428 -0.446789 -0.159139 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6092748 5.6389552 4.4926826 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.2909073421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.001159 -0.001188 0.010634 Ang= -1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.522172188209E-01 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 1.0040 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 -0.003539970 0.042767563 -0.025936740 2 6 -0.003241409 0.005885556 0.011682640 3 6 0.002414299 -0.001270228 -0.011841698 4 6 0.004158492 -0.045681260 0.028280913 5 1 -0.004156219 -0.004225100 0.006217619 6 1 0.001568443 0.003445423 -0.005222923 7 1 0.003387979 -0.003398576 -0.003649802 8 1 -0.001360025 -0.000795680 0.000318272 9 1 -0.000757418 -0.002470280 0.001717303 10 1 0.001525828 0.005742583 -0.001565583 ------------------------------------------------------------------- Cartesian Forces: Max 0.045681260 RMS 0.014082139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061253217 RMS 0.011168751 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= -2.04D-02 DEPred=-2.80D-02 R= 7.29D-01 TightC=F SS= 1.41D+00 RLast= 9.84D-01 DXNew= 1.4270D+00 2.9523D+00 Trust test= 7.29D-01 RLast= 9.84D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00538 0.00587 0.00593 0.00951 0.01479 Eigenvalues --- 0.01618 0.02830 0.15182 0.15916 0.15986 Eigenvalues --- 0.16002 0.16010 0.16414 0.21321 0.22314 Eigenvalues --- 0.30370 0.31034 0.31355 0.31394 0.31435 Eigenvalues --- 0.31469 0.31518 0.41792 0.54656 RFO step: Lambda=-1.35815774D-02 EMin= 5.37577876D-03 Quartic linear search produced a step of 0.08220. Iteration 1 RMS(Cart)= 0.09603703 RMS(Int)= 0.01721822 Iteration 2 RMS(Cart)= 0.01620576 RMS(Int)= 0.00264462 Iteration 3 RMS(Cart)= 0.00046911 RMS(Int)= 0.00260484 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00260484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60878 -0.06125 0.00888 -0.13504 -0.12615 2.48262 R2 2.05292 -0.00527 -0.00059 -0.01783 -0.01841 2.03451 R3 2.04932 -0.00482 -0.00053 -0.01647 -0.01700 2.03233 R4 2.51228 0.00647 -0.00221 0.00940 0.00718 2.51946 R5 2.03827 0.00046 -0.00102 -0.00417 -0.00519 2.03308 R6 2.05096 -0.00109 -0.00095 -0.00722 -0.00817 2.04279 R7 2.77215 -0.00241 -0.00238 -0.01197 -0.01435 2.75780 R8 2.08334 -0.00273 -0.00180 -0.01484 -0.01664 2.06670 R9 2.08194 -0.00608 -0.00056 -0.01762 -0.01818 2.06377 A1 2.16451 -0.00214 0.00288 -0.01177 -0.01069 2.15381 A2 2.16523 -0.00269 0.00242 -0.01590 -0.01529 2.14993 A3 1.95135 0.00492 0.00198 0.02514 0.02531 1.97666 A4 2.19481 -0.00322 0.00038 -0.02466 -0.02760 2.16721 A5 2.13408 0.00168 0.00213 0.01373 0.01254 2.14661 A6 1.95072 0.00178 0.00305 0.01849 0.01822 1.96893 A7 2.19454 -0.00233 -0.00205 -0.02366 -0.03101 2.16354 A8 2.08748 0.00201 0.00549 0.03350 0.03369 2.12117 A9 1.98958 0.00082 0.00322 0.01093 0.00886 1.99844 A10 2.18147 -0.00174 0.00203 -0.00206 -0.00556 2.17591 A11 2.13049 -0.00397 0.00581 -0.00402 -0.00374 2.12675 A12 1.96201 0.00614 0.00174 0.02223 0.01844 1.98045 D1 0.14179 -0.00316 -0.03264 -0.05817 -0.09065 0.05115 D2 3.12666 0.00098 0.00088 0.08010 0.08069 -3.07584 D3 -3.07517 -0.00148 0.00124 -0.10228 -0.10076 3.10726 D4 -0.09030 0.00266 0.03476 0.03599 0.07058 -0.01973 D5 -0.28288 0.00639 0.04229 0.25494 0.29792 0.01504 D6 3.03191 0.00256 0.01629 0.09944 0.11496 -3.13632 D7 2.95719 0.00300 0.01433 0.15036 0.16546 3.12265 D8 -0.01120 -0.00083 -0.01168 -0.00514 -0.01750 -0.02870 D9 0.46811 -0.00024 0.00341 -0.00807 -0.00365 0.46446 D10 -2.52991 -0.00331 -0.02846 -0.13288 -0.16075 -2.69066 D11 -2.83823 0.00353 0.02878 0.14205 0.17025 -2.66799 D12 0.44693 0.00046 -0.00308 0.01725 0.01315 0.46008 Item Value Threshold Converged? Maximum Force 0.061253 0.000450 NO RMS Force 0.011169 0.000300 NO Maximum Displacement 0.259861 0.001800 NO RMS Displacement 0.106487 0.001200 NO Predicted change in Energy=-7.876666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.435557 -1.806364 -0.000856 2 6 0 -4.321328 0.819272 0.909997 3 6 0 -4.972204 0.595488 -0.231850 4 6 0 -5.284244 -0.734479 -0.745237 5 1 0 -5.398347 -0.765917 -1.830904 6 1 0 -5.386860 -1.792864 1.074572 7 1 0 -3.951473 0.043209 1.556840 8 1 0 -4.083410 1.811409 1.267224 9 1 0 -5.325555 1.418400 -0.859573 10 1 0 -5.695739 -2.769670 -0.402057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.994182 0.000000 3 C 2.457020 1.333242 0.000000 4 C 1.313748 2.465999 1.459366 0.000000 5 H 2.105467 3.344448 2.142894 1.092099 0.000000 6 H 1.076615 2.825898 2.753708 2.107704 3.081647 7 H 2.837225 1.075859 2.132210 2.771397 3.771597 8 H 4.065048 1.080996 2.125004 3.460282 4.239112 9 H 3.338951 2.121038 1.093653 2.156309 2.391657 10 H 1.075461 4.060911 3.446268 2.104544 2.478926 6 7 8 9 10 6 H 0.000000 7 H 2.379933 0.000000 8 H 3.837562 1.796613 0.000000 9 H 3.749252 3.101339 2.494122 0.000000 10 H 1.797217 3.846041 5.135406 4.229219 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 -1.492103 -0.500370 0.059306 2 6 0 1.499506 -0.497202 -0.064748 3 6 0 0.718352 0.571929 0.091111 4 6 0 -0.729120 0.558024 -0.094304 5 1 0 -1.142098 1.531580 -0.366919 6 1 0 -1.120196 -1.457048 0.384197 7 1 0 1.142084 -1.469638 -0.354729 8 1 0 2.572793 -0.465245 0.060099 9 1 0 1.128940 1.542666 0.382940 10 1 0 -2.561337 -0.476598 -0.053776 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0481678 5.9042382 4.6846406 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.9695431776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.002224 -0.001515 -0.010262 Ang= 1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.476517200891E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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 -0.009026628 -0.021315807 0.014530578 2 6 0.002840745 0.005072895 -0.000052172 3 6 -0.000403722 0.006869388 0.003198724 4 6 0.002660541 0.017985075 -0.019733051 5 1 0.000387101 -0.001663607 -0.002812074 6 1 0.002207784 -0.001696372 0.003648503 7 1 0.000427572 -0.002134605 0.001295394 8 1 -0.000700274 0.000186296 0.000378432 9 1 0.000764169 0.000885268 0.000233347 10 1 0.000842711 -0.004188530 -0.000687680 ------------------------------------------------------------------- Cartesian Forces: Max 0.021315807 RMS 0.007342637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032792086 RMS 0.006342154 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= -4.57D-03 DEPred=-7.88D-03 R= 5.80D-01 TightC=F SS= 1.41D+00 RLast= 4.87D-01 DXNew= 2.4000D+00 1.4599D+00 Trust test= 5.80D-01 RLast= 4.87D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00537 0.00588 0.00619 0.01048 0.01454 Eigenvalues --- 0.01704 0.02844 0.15245 0.15923 0.16000 Eigenvalues --- 0.16009 0.16024 0.16476 0.21402 0.22499 Eigenvalues --- 0.30608 0.30991 0.31355 0.31376 0.31435 Eigenvalues --- 0.31486 0.31703 0.42067 0.70192 RFO step: Lambda=-1.55557553D-03 EMin= 5.37009244D-03 Quartic linear search produced a step of -0.24829. Iteration 1 RMS(Cart)= 0.03251339 RMS(Int)= 0.00193314 Iteration 2 RMS(Cart)= 0.00141187 RMS(Int)= 0.00139730 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00139730 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00139730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48262 0.03279 0.03132 0.00585 0.03717 2.51980 R2 2.03451 0.00372 0.00457 0.00295 0.00753 2.04203 R3 2.03233 0.00380 0.00422 0.00387 0.00809 2.04042 R4 2.51946 0.00317 -0.00178 0.01560 0.01381 2.53328 R5 2.03308 0.00247 0.00129 0.00819 0.00948 2.04256 R6 2.04279 0.00014 0.00203 0.00003 0.00206 2.04485 R7 2.75780 0.01232 0.00356 0.02701 0.03057 2.78837 R8 2.06670 0.00029 0.00413 -0.00363 0.00050 2.06720 R9 2.06377 0.00280 0.00451 -0.00138 0.00313 2.06690 A1 2.15381 0.00126 0.00266 0.00079 -0.00095 2.15287 A2 2.14993 0.00052 0.00380 -0.00419 -0.00479 2.14515 A3 1.97666 -0.00154 -0.00628 0.01533 0.00463 1.98129 A4 2.16721 -0.00064 0.00685 -0.01536 -0.00833 2.15888 A5 2.14661 0.00025 -0.00311 0.00613 0.00320 2.14981 A6 1.96893 0.00041 -0.00452 0.00976 0.00542 1.97435 A7 2.16354 0.00316 0.00770 0.00314 0.01189 2.17543 A8 2.12117 -0.00263 -0.00837 -0.00554 -0.01285 2.10832 A9 1.99844 -0.00052 -0.00220 0.00214 0.00099 1.99943 A10 2.17591 0.00200 0.00138 -0.00235 -0.00012 2.17579 A11 2.12675 -0.00246 0.00093 -0.02105 -0.01927 2.10747 A12 1.98045 0.00046 -0.00458 0.02318 0.01945 1.99990 D1 0.05115 -0.00183 0.02251 -0.14383 -0.12137 -0.07022 D2 -3.07584 -0.00218 -0.02003 -0.12391 -0.14356 3.06379 D3 3.10726 0.00175 0.02502 0.04020 0.06483 -3.11110 D4 -0.01973 0.00140 -0.01752 0.06012 0.04263 0.02291 D5 0.01504 -0.00054 -0.07397 0.06700 -0.00712 0.00792 D6 -3.13632 0.00009 -0.02854 0.03222 0.00382 -3.13250 D7 3.12265 0.00037 -0.04108 0.08795 0.04672 -3.11381 D8 -0.02870 0.00100 0.00435 0.05317 0.05766 0.02896 D9 0.46446 0.00049 0.00091 0.03834 0.03886 0.50332 D10 -2.69066 0.00080 0.03991 0.01958 0.05956 -2.63110 D11 -2.66799 -0.00009 -0.04227 0.07095 0.02861 -2.63938 D12 0.46008 0.00022 -0.00327 0.05219 0.04931 0.50939 Item Value Threshold Converged? Maximum Force 0.032792 0.000450 NO RMS Force 0.006342 0.000300 NO Maximum Displacement 0.107040 0.001800 NO RMS Displacement 0.032277 0.001200 NO Predicted change in Energy=-1.425197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.492200 -1.815259 0.002949 2 6 0 -4.303242 0.838244 0.909188 3 6 0 -4.971347 0.607106 -0.229798 4 6 0 -5.300223 -0.733130 -0.752136 5 1 0 -5.373892 -0.791359 -1.841853 6 1 0 -5.361648 -1.821956 1.075611 7 1 0 -3.932200 0.055833 1.556067 8 1 0 -4.096373 1.832419 1.282995 9 1 0 -5.318548 1.435977 -0.853561 10 1 0 -5.705042 -2.789392 -0.411305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.045647 0.000000 3 C 2.488637 1.340552 0.000000 4 C 1.333421 2.494632 1.475544 0.000000 5 H 2.113211 3.371962 2.171744 1.093756 0.000000 6 H 1.080598 2.867854 2.785098 2.128374 3.094168 7 H 2.889076 1.080876 2.138468 2.796740 3.787093 8 H 4.110037 1.082086 2.134364 3.488991 4.275622 9 H 3.366645 2.120240 1.093917 2.171554 2.437377 10 H 1.079742 4.107126 3.479577 2.123265 2.479569 6 7 8 9 10 6 H 0.000000 7 H 2.408371 0.000000 8 H 3.872775 1.804932 0.000000 9 H 3.786514 3.103719 2.493141 0.000000 10 H 1.806867 3.887007 5.178764 4.265994 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 -1.518980 -0.498557 0.084044 2 6 0 1.522607 -0.496521 -0.073149 3 6 0 0.728388 0.570340 0.094487 4 6 0 -0.734853 0.564874 -0.095590 5 1 0 -1.156152 1.523180 -0.412542 6 1 0 -1.140912 -1.480963 0.328248 7 1 0 1.162935 -1.470545 -0.373489 8 1 0 2.590950 -0.471949 0.096996 9 1 0 1.144646 1.537294 0.391783 10 1 0 -2.584443 -0.477832 -0.089744 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9009843 5.7330052 4.5767474 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6007976662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000688 0.000238 0.000464 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.470328274697E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-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 0.007309344 -0.001532587 0.000035015 2 6 -0.005273897 -0.001094306 -0.005749131 3 6 0.002248214 -0.002085492 0.005879583 4 6 0.002397929 0.004993498 0.000476272 5 1 -0.001361432 0.001080133 0.000033596 6 1 -0.003579989 0.000220395 0.000712787 7 1 0.000106520 0.000093903 -0.000640993 8 1 0.000572033 -0.001016995 -0.001348266 9 1 0.000008525 -0.000621846 0.000125344 10 1 -0.002427247 -0.000036702 0.000475793 ------------------------------------------------------------------- Cartesian Forces: Max 0.007309344 RMS 0.002703406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009212916 RMS 0.002168558 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -6.19D-04 DEPred=-1.43D-03 R= 4.34D-01 Trust test= 4.34D-01 RLast= 2.43D-01 DXMaxT set to 1.46D+00 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00493 0.00586 0.00774 0.01140 0.01450 Eigenvalues --- 0.02089 0.03286 0.15240 0.15842 0.16002 Eigenvalues --- 0.16010 0.16051 0.16479 0.21413 0.22434 Eigenvalues --- 0.30611 0.30948 0.31356 0.31389 0.31438 Eigenvalues --- 0.31481 0.32495 0.48063 0.65890 RFO step: Lambda=-9.53041051D-04 EMin= 4.92537235D-03 Quartic linear search produced a step of -0.35308. Iteration 1 RMS(Cart)= 0.06004128 RMS(Int)= 0.00367540 Iteration 2 RMS(Cart)= 0.00358528 RMS(Int)= 0.00118317 Iteration 3 RMS(Cart)= 0.00001080 RMS(Int)= 0.00118313 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00118313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51980 0.00160 -0.01313 0.03152 0.01840 2.53820 R2 2.04203 0.00027 -0.00266 0.00598 0.00332 2.04535 R3 2.04042 0.00033 -0.00286 0.00648 0.00362 2.04404 R4 2.53328 -0.00921 -0.00488 -0.00166 -0.00654 2.52673 R5 2.04256 -0.00042 -0.00335 0.00600 0.00265 2.04521 R6 2.04485 -0.00129 -0.00073 -0.00157 -0.00230 2.04255 R7 2.78837 -0.00543 -0.01079 0.01804 0.00725 2.79562 R8 2.06720 -0.00055 -0.00018 -0.00064 -0.00082 2.06638 R9 2.06690 0.00000 -0.00111 0.00268 0.00157 2.06847 A1 2.15287 0.00072 0.00033 0.00692 0.00396 2.15683 A2 2.14515 0.00042 0.00169 0.00248 0.00088 2.14602 A3 1.98129 -0.00073 -0.00164 0.00060 -0.00434 1.97695 A4 2.15888 -0.00013 0.00294 -0.00582 -0.00296 2.15592 A5 2.14981 -0.00033 -0.00113 0.00162 0.00040 2.15021 A6 1.97435 0.00048 -0.00191 0.00453 0.00253 1.97688 A7 2.17543 -0.00035 -0.00420 0.00947 0.00527 2.18070 A8 2.10832 0.00051 0.00454 -0.00848 -0.00394 2.10439 A9 1.99943 -0.00016 -0.00035 -0.00099 -0.00134 1.99809 A10 2.17579 -0.00025 0.00004 0.00289 0.00085 2.17663 A11 2.10747 0.00092 0.00680 -0.01296 -0.00822 2.09925 A12 1.99990 -0.00067 -0.00687 0.01078 0.00180 2.00170 D1 -0.07022 0.00253 0.04285 0.01608 0.05907 -0.01115 D2 3.06379 0.00363 0.05069 0.13612 0.18644 -3.03296 D3 -3.11110 -0.00263 -0.02289 -0.11346 -0.13597 3.03611 D4 0.02291 -0.00152 -0.01505 0.00658 -0.00861 0.01430 D5 0.00792 0.00011 0.00251 0.02984 0.03234 0.04026 D6 -3.13250 0.00059 -0.00135 0.03452 0.03318 -3.09932 D7 -3.11381 -0.00123 -0.01650 0.00778 -0.00872 -3.12253 D8 0.02896 -0.00076 -0.02036 0.01246 -0.00789 0.02107 D9 0.50332 0.00093 -0.01372 0.10772 0.09415 0.59748 D10 -2.63110 -0.00012 -0.02103 -0.00564 -0.02684 -2.65794 D11 -2.63938 0.00048 -0.01010 0.10329 0.09336 -2.54602 D12 0.50939 -0.00057 -0.01741 -0.01007 -0.02763 0.48175 Item Value Threshold Converged? Maximum Force 0.009213 0.000450 NO RMS Force 0.002169 0.000300 NO Maximum Displacement 0.184476 0.001800 NO RMS Displacement 0.060076 0.001200 NO Predicted change in Energy=-7.342847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.463520 -1.839187 -0.004542 2 6 0 -4.291761 0.856962 0.910816 3 6 0 -4.965180 0.602660 -0.215970 4 6 0 -5.236486 -0.748256 -0.754470 5 1 0 -5.353365 -0.791980 -1.841921 6 1 0 -5.459269 -1.833061 1.077787 7 1 0 -3.844102 0.087438 1.526254 8 1 0 -4.124359 1.856129 1.287542 9 1 0 -5.364382 1.420644 -0.821978 10 1 0 -5.752290 -2.792868 -0.425362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.078981 0.000000 3 C 2.501132 1.337090 0.000000 4 C 1.343156 2.498481 1.479379 0.000000 5 H 2.117720 3.379878 2.177022 1.094588 0.000000 6 H 1.082355 2.937206 2.801904 2.140934 3.101574 7 H 2.945801 1.082280 2.134857 2.799789 3.794187 8 H 4.137414 1.080869 2.130425 3.491340 4.279775 9 H 3.362221 2.114434 1.093484 2.173716 2.436413 10 H 1.081657 4.152081 3.491847 2.134199 2.483814 6 7 8 9 10 6 H 0.000000 7 H 2.549157 0.000000 8 H 3.928880 1.806597 0.000000 9 H 3.768913 3.098852 2.485433 0.000000 10 H 1.807359 3.968142 5.215109 4.249878 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 -1.536225 -0.498653 0.073326 2 6 0 1.539198 -0.489147 -0.074352 3 6 0 0.729879 0.559245 0.109187 4 6 0 -0.729664 0.555517 -0.132229 5 1 0 -1.151886 1.530255 -0.396305 6 1 0 -1.186993 -1.458994 0.430083 7 1 0 1.202906 -1.444163 -0.456689 8 1 0 2.600653 -0.459863 0.127477 9 1 0 1.128481 1.514607 0.461477 10 1 0 -2.612298 -0.443614 -0.021642 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1455942 5.6157348 4.5383888 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.4593029966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001141 0.001073 0.000355 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.473539954900E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-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 -0.002714310 0.011083657 -0.004888976 2 6 -0.000676349 -0.002293320 -0.003712132 3 6 0.002490688 -0.006469828 0.001428730 4 6 -0.006811277 -0.001756641 0.008615744 5 1 0.003849686 0.000217060 0.000540788 6 1 0.002768108 -0.000317909 -0.001285438 7 1 -0.001132712 0.000426069 -0.000080869 8 1 0.000036083 -0.000489960 -0.000432940 9 1 -0.000758244 -0.000819440 -0.000356790 10 1 0.002948328 0.000420312 0.000171882 ------------------------------------------------------------------- Cartesian Forces: Max 0.011083657 RMS 0.003578526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012944348 RMS 0.003276959 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 7 6 DE= 3.21D-04 DEPred=-7.34D-04 R=-4.37D-01 Trust test=-4.37D-01 RLast= 2.81D-01 DXMaxT set to 7.30D-01 ITU= -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59352. Iteration 1 RMS(Cart)= 0.03557525 RMS(Int)= 0.00128287 Iteration 2 RMS(Cart)= 0.00126164 RMS(Int)= 0.00038498 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00038498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53820 -0.01294 -0.01092 0.00000 -0.01092 2.52728 R2 2.04535 -0.00128 -0.00197 0.00000 -0.00197 2.04338 R3 2.04404 -0.00122 -0.00215 0.00000 -0.00215 2.04189 R4 2.52673 -0.00490 0.00388 0.00000 0.00388 2.53062 R5 2.04521 -0.00082 -0.00158 0.00000 -0.00158 2.04364 R6 2.04255 -0.00060 0.00136 0.00000 0.00136 2.04391 R7 2.79562 -0.00996 -0.00430 0.00000 -0.00430 2.79132 R8 2.06638 -0.00014 0.00049 0.00000 0.00049 2.06687 R9 2.06847 -0.00096 -0.00093 0.00000 -0.00093 2.06754 A1 2.15683 -0.00019 -0.00235 0.00000 -0.00118 2.15564 A2 2.14602 0.00017 -0.00052 0.00000 0.00065 2.14667 A3 1.97695 0.00036 0.00258 0.00000 0.00375 1.98070 A4 2.15592 -0.00008 0.00176 0.00000 0.00181 2.15773 A5 2.15021 -0.00009 -0.00024 0.00000 -0.00019 2.15003 A6 1.97688 0.00018 -0.00150 0.00000 -0.00145 1.97543 A7 2.18070 -0.00177 -0.00313 0.00000 -0.00313 2.17757 A8 2.10439 0.00198 0.00234 0.00000 0.00234 2.10672 A9 1.99809 -0.00021 0.00079 0.00000 0.00079 1.99889 A10 2.17663 -0.00188 -0.00050 0.00000 0.00001 2.17664 A11 2.09925 0.00209 0.00488 0.00000 0.00539 2.10464 A12 2.00170 0.00008 -0.00107 0.00000 -0.00055 2.00114 D1 -0.01115 -0.00077 -0.03506 0.00000 -0.03511 -0.04626 D2 -3.03296 -0.00394 -0.11065 0.00000 -0.11062 3.13960 D3 3.03611 0.00391 0.08070 0.00000 0.08067 3.11678 D4 0.01430 0.00073 0.00511 0.00000 0.00516 0.01946 D5 0.04026 -0.00083 -0.01920 0.00000 -0.01920 0.02107 D6 -3.09932 -0.00068 -0.01969 0.00000 -0.01969 -3.11901 D7 -3.12253 -0.00028 0.00518 0.00000 0.00518 -3.11735 D8 0.02107 -0.00012 0.00468 0.00000 0.00468 0.02575 D9 0.59748 -0.00139 -0.05588 0.00000 -0.05592 0.54156 D10 -2.65794 0.00176 0.01593 0.00000 0.01597 -2.64197 D11 -2.54602 -0.00153 -0.05541 0.00000 -0.05545 -2.60147 D12 0.48175 0.00162 0.01640 0.00000 0.01644 0.49819 Item Value Threshold Converged? Maximum Force 0.012944 0.000450 NO RMS Force 0.003277 0.000300 NO Maximum Displacement 0.109179 0.001800 NO RMS Displacement 0.035634 0.001200 NO Predicted change in Energy=-2.836971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.480529 -1.824927 -0.000501 2 6 0 -4.298555 0.846081 0.909727 3 6 0 -4.968884 0.605785 -0.224392 4 6 0 -5.274305 -0.739068 -0.753469 5 1 0 -5.365368 -0.791272 -1.842516 6 1 0 -5.401494 -1.827367 1.077916 7 1 0 -3.896235 0.068009 1.543973 8 1 0 -4.107726 1.842407 1.284905 9 1 0 -5.337276 1.430692 -0.840903 10 1 0 -5.724344 -2.791858 -0.416583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.059389 0.000000 3 C 2.494047 1.339145 0.000000 4 C 1.337378 2.496198 1.477103 0.000000 5 H 2.115354 3.375479 2.174234 1.094094 0.000000 6 H 1.081312 2.896909 2.793454 2.134138 3.098987 7 H 2.911803 1.081446 2.137029 2.797980 3.790122 8 H 4.121432 1.081591 2.132793 3.489969 4.277697 9 H 3.365390 2.117880 1.093741 2.172433 2.437446 10 H 1.080521 4.126327 3.485919 2.128374 2.482839 6 7 8 9 10 6 H 0.000000 7 H 2.464845 0.000000 8 H 3.896655 1.805639 0.000000 9 H 3.781658 3.101796 2.490053 0.000000 10 H 1.807762 3.919771 5.194702 4.261431 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 -1.526207 -0.498207 0.079703 2 6 0 1.529326 -0.493816 -0.073778 3 6 0 0.729351 0.565885 0.100521 4 6 0 -0.732603 0.561330 -0.110435 5 1 0 -1.154123 1.526714 -0.406066 6 1 0 -1.160524 -1.473501 0.370073 7 1 0 1.178356 -1.460687 -0.407704 8 1 0 2.595005 -0.467586 0.109201 9 1 0 1.138965 1.528291 0.420302 10 1 0 -2.596878 -0.464387 -0.061877 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9979890 5.6844035 4.5599420 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5402157109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000489 0.000408 0.000249 Ang= -0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000646 -0.000665 -0.000108 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467414462571E-01 A.U. after 8 cycles NFock= 7 Conv=0.10D-07 -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 0.003212767 0.003620449 -0.001867353 2 6 -0.003436105 -0.001664931 -0.004899695 3 6 0.002324599 -0.003912830 0.004058041 4 6 -0.001262147 0.002071371 0.003893371 5 1 0.000764950 0.000727275 0.000319323 6 1 -0.001034685 0.000080770 -0.000323498 7 1 -0.000392729 0.000254474 -0.000434580 8 1 0.000352906 -0.000796362 -0.000984612 9 1 -0.000302358 -0.000694007 -0.000071111 10 1 -0.000227197 0.000313791 0.000310113 ------------------------------------------------------------------- Cartesian Forces: Max 0.004899695 RMS 0.002074321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007487370 RMS 0.002078246 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 7 6 8 ITU= 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00490 0.00606 0.00970 0.01379 0.01730 Eigenvalues --- 0.02680 0.04627 0.15314 0.15795 0.16008 Eigenvalues --- 0.16011 0.16047 0.16511 0.21408 0.22701 Eigenvalues --- 0.30622 0.30994 0.31359 0.31393 0.31441 Eigenvalues --- 0.31468 0.33775 0.46335 0.77950 RFO step: Lambda=-4.17690509D-04 EMin= 4.89655224D-03 Quartic linear search produced a step of -0.00010. Iteration 1 RMS(Cart)= 0.02889403 RMS(Int)= 0.00064309 Iteration 2 RMS(Cart)= 0.00065252 RMS(Int)= 0.00009123 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00009123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52728 -0.00462 0.00000 -0.00269 -0.00269 2.52458 R2 2.04338 -0.00040 0.00000 -0.00050 -0.00050 2.04288 R3 2.04189 -0.00035 0.00000 -0.00045 -0.00045 2.04144 R4 2.53062 -0.00749 0.00000 -0.01397 -0.01397 2.51664 R5 2.04364 -0.00058 0.00000 -0.00181 -0.00181 2.04183 R6 2.04391 -0.00101 0.00000 -0.00295 -0.00295 2.04096 R7 2.79132 -0.00734 0.00000 -0.01379 -0.01379 2.77753 R8 2.06687 -0.00038 0.00000 -0.00081 -0.00081 2.06606 R9 2.06754 -0.00042 0.00000 -0.00011 -0.00011 2.06743 A1 2.15564 0.00010 0.00000 0.00259 0.00251 2.15816 A2 2.14667 0.00013 0.00000 0.00236 0.00228 2.14895 A3 1.98070 -0.00022 0.00000 -0.00454 -0.00462 1.97607 A4 2.15773 -0.00012 0.00000 0.00057 0.00041 2.15814 A5 2.15003 -0.00024 0.00000 -0.00114 -0.00131 2.14872 A6 1.97543 0.00036 0.00000 0.00066 0.00049 1.97592 A7 2.17757 -0.00096 0.00000 -0.00196 -0.00197 2.17560 A8 2.10672 0.00112 0.00000 0.00395 0.00393 2.11066 A9 1.99889 -0.00016 0.00000 -0.00200 -0.00202 1.99687 A10 2.17664 -0.00102 0.00000 -0.00002 -0.00024 2.17640 A11 2.10464 0.00139 0.00000 0.00589 0.00566 2.11030 A12 2.00114 -0.00034 0.00000 -0.00444 -0.00466 1.99648 D1 -0.04626 0.00118 0.00000 0.06582 0.06587 0.01961 D2 3.13960 0.00053 -0.00001 0.02440 0.02434 -3.11924 D3 3.11678 0.00006 0.00001 0.04067 0.04073 -3.12567 D4 0.01946 -0.00059 0.00000 -0.00075 -0.00080 0.01866 D5 0.02107 -0.00027 0.00000 0.00404 0.00403 0.02509 D6 -3.11901 0.00008 0.00000 0.01484 0.01485 -3.10416 D7 -3.11735 -0.00084 0.00000 -0.03180 -0.03181 3.13402 D8 0.02575 -0.00050 0.00000 -0.02100 -0.02099 0.00476 D9 0.54156 -0.00001 0.00000 0.01064 0.01068 0.55224 D10 -2.64197 0.00065 0.00000 0.05010 0.05003 -2.59194 D11 -2.60147 -0.00034 0.00000 0.00043 0.00049 -2.60098 D12 0.49819 0.00032 0.00000 0.03989 0.03984 0.53803 Item Value Threshold Converged? Maximum Force 0.007487 0.000450 NO RMS Force 0.002078 0.000300 NO Maximum Displacement 0.101172 0.001800 NO RMS Displacement 0.028938 0.001200 NO Predicted change in Energy=-2.112691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.480467 -1.820958 0.002056 2 6 0 -4.301267 0.839510 0.904562 3 6 0 -4.982165 0.604936 -0.215667 4 6 0 -5.282603 -0.732302 -0.746573 5 1 0 -5.338990 -0.782890 -1.837982 6 1 0 -5.455032 -1.817557 1.082797 7 1 0 -3.881553 0.060356 1.524413 8 1 0 -4.088675 1.833893 1.268532 9 1 0 -5.358012 1.429104 -0.827892 10 1 0 -5.685951 -2.795608 -0.416089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.046822 0.000000 3 C 2.486096 1.331751 0.000000 4 C 1.335952 2.481907 1.469806 0.000000 5 H 2.117389 3.351209 2.164553 1.094034 0.000000 6 H 1.081046 2.902231 2.788922 2.134035 3.100798 7 H 2.900593 1.080489 2.129741 2.783636 3.760437 8 H 4.110837 1.080030 2.124030 3.474402 4.249855 9 H 3.356593 2.113227 1.093313 2.164249 2.431782 10 H 1.080283 4.107987 3.478388 2.128178 2.488613 6 7 8 9 10 6 H 0.000000 7 H 2.489461 0.000000 8 H 3.903141 1.803832 0.000000 9 H 3.768415 3.096247 2.483961 0.000000 10 H 1.804596 3.895887 5.178949 4.257384 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 -1.523322 -0.492757 0.078371 2 6 0 1.519583 -0.495813 -0.076030 3 6 0 0.728804 0.559709 0.108632 4 6 0 -0.725171 0.562492 -0.106491 5 1 0 -1.130858 1.522634 -0.438841 6 1 0 -1.173358 -1.455270 0.424428 7 1 0 1.166092 -1.454741 -0.426684 8 1 0 2.587438 -0.468075 0.083290 9 1 0 1.139543 1.519857 0.432271 10 1 0 -2.588218 -0.466183 -0.101353 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0902638 5.7247515 4.5995262 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6581215419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000108 0.000193 0.001679 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465898807980E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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 0.000356554 0.001872526 -0.001002394 2 6 0.003307327 0.000506042 0.001662889 3 6 -0.002801472 -0.001008751 -0.002354097 4 6 0.000751646 -0.001961502 0.000965489 5 1 0.000183527 0.000016469 -0.000003526 6 1 0.000232792 0.000096731 -0.000176511 7 1 -0.000637492 -0.000254073 0.000757092 8 1 -0.000112015 0.000212033 0.000370148 9 1 -0.000725410 0.000289481 -0.000233604 10 1 -0.000555455 0.000231044 0.000014514 ------------------------------------------------------------------- Cartesian Forces: Max 0.003307327 RMS 0.001165393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003736465 RMS 0.000849396 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 Update second derivatives using D2CorX and points 4 5 7 6 8 9 DE= -1.52D-04 DEPred=-2.11D-04 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.2277D+00 3.4210D-01 Trust test= 7.17D-01 RLast= 1.14D-01 DXMaxT set to 7.30D-01 ITU= 1 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00415 0.00692 0.01044 0.01558 0.02012 Eigenvalues --- 0.02607 0.04515 0.15294 0.15674 0.16002 Eigenvalues --- 0.16011 0.16075 0.16478 0.21365 0.22614 Eigenvalues --- 0.30368 0.31105 0.31331 0.31398 0.31402 Eigenvalues --- 0.31456 0.32668 0.57974 0.78675 RFO step: Lambda=-1.25777870D-04 EMin= 4.14791775D-03 Quartic linear search produced a step of -0.21655. Iteration 1 RMS(Cart)= 0.01601382 RMS(Int)= 0.00015645 Iteration 2 RMS(Cart)= 0.00036057 RMS(Int)= 0.00003368 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52458 -0.00245 0.00058 -0.00273 -0.00215 2.52244 R2 2.04288 -0.00017 0.00011 0.00017 0.00028 2.04316 R3 2.04144 -0.00011 0.00010 0.00034 0.00044 2.04188 R4 2.51664 0.00374 0.00303 -0.00108 0.00195 2.51859 R5 2.04183 0.00037 0.00039 0.00049 0.00089 2.04271 R6 2.04096 0.00030 0.00064 -0.00052 0.00012 2.04108 R7 2.77753 -0.00036 0.00299 -0.00844 -0.00546 2.77207 R8 2.06606 0.00060 0.00018 0.00128 0.00146 2.06752 R9 2.06743 -0.00001 0.00002 0.00048 0.00050 2.06793 A1 2.15816 -0.00016 -0.00054 0.00040 -0.00013 2.15802 A2 2.14895 0.00003 -0.00049 0.00123 0.00075 2.14970 A3 1.97607 0.00013 0.00100 -0.00168 -0.00067 1.97540 A4 2.15814 0.00000 -0.00009 0.00035 0.00016 2.15829 A5 2.14872 0.00017 0.00028 0.00013 0.00031 2.14903 A6 1.97592 -0.00015 -0.00011 0.00015 -0.00006 1.97586 A7 2.17560 -0.00031 0.00043 -0.00143 -0.00101 2.17459 A8 2.11066 0.00041 -0.00085 0.00295 0.00209 2.11274 A9 1.99687 -0.00009 0.00044 -0.00164 -0.00121 1.99566 A10 2.17640 -0.00048 0.00005 -0.00244 -0.00239 2.17400 A11 2.11030 0.00030 -0.00123 0.00395 0.00272 2.11302 A12 1.99648 0.00019 0.00101 -0.00153 -0.00052 1.99596 D1 0.01961 -0.00036 -0.01426 -0.01764 -0.03193 -0.01232 D2 -3.11924 0.00000 -0.00527 -0.00701 -0.01226 -3.13150 D3 -3.12567 -0.00069 -0.00882 -0.03247 -0.04131 3.11621 D4 0.01866 -0.00032 0.00017 -0.02183 -0.02164 -0.00298 D5 0.02509 -0.00081 -0.00087 -0.04027 -0.04115 -0.01605 D6 -3.10416 -0.00081 -0.00322 -0.02760 -0.03082 -3.13498 D7 3.13402 0.00025 0.00689 -0.01468 -0.00779 3.12623 D8 0.00476 0.00025 0.00455 -0.00201 0.00254 0.00731 D9 0.55224 0.00034 -0.00231 0.04943 0.04709 0.59933 D10 -2.59194 -0.00001 -0.01083 0.03942 0.02860 -2.56333 D11 -2.60098 0.00034 -0.00011 0.03752 0.03740 -2.56358 D12 0.53803 0.00000 -0.00863 0.02751 0.01891 0.55694 Item Value Threshold Converged? Maximum Force 0.003736 0.000450 NO RMS Force 0.000849 0.000300 NO Maximum Displacement 0.047890 0.001800 NO RMS Displacement 0.016087 0.001200 NO Predicted change in Energy=-7.633741D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.481095 -1.820354 0.000348 2 6 0 -4.291884 0.841089 0.899431 3 6 0 -4.987504 0.601724 -0.211930 4 6 0 -5.268562 -0.734928 -0.746924 5 1 0 -5.314460 -0.783458 -1.839183 6 1 0 -5.454938 -1.818014 1.081221 7 1 0 -3.876892 0.063819 1.525612 8 1 0 -4.087129 1.836681 1.264769 9 1 0 -5.383355 1.422334 -0.817672 10 1 0 -5.708898 -2.790409 -0.417516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.050549 0.000000 3 C 2.480959 1.332781 0.000000 4 C 1.334817 2.479559 1.466918 0.000000 5 H 2.118205 3.344371 2.161846 1.094299 0.000000 6 H 1.081193 2.908018 2.783140 2.133056 3.101419 7 H 2.906890 1.080958 2.131163 2.781935 3.755839 8 H 4.112883 1.080093 2.125191 3.472155 4.243346 9 H 3.345704 2.116033 1.094085 2.161472 2.431820 10 H 1.080514 4.114615 3.474081 2.127771 2.490897 6 7 8 9 10 6 H 0.000000 7 H 2.495798 0.000000 8 H 3.906583 1.804239 0.000000 9 H 3.756431 3.099351 2.487659 0.000000 10 H 1.804511 3.908787 5.183645 4.244209 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 -1.523520 -0.491512 0.080481 2 6 0 1.522705 -0.491327 -0.081906 3 6 0 0.724564 0.557254 0.117478 4 6 0 -0.723403 0.558407 -0.117558 5 1 0 -1.124390 1.517412 -0.459623 6 1 0 -1.173771 -1.454466 0.425985 7 1 0 1.172163 -1.454292 -0.425838 8 1 0 2.589252 -0.461756 0.086029 9 1 0 1.126452 1.515135 0.460949 10 1 0 -2.591781 -0.458964 -0.078479 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1713308 5.7166107 4.6073752 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6707451883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000310 -0.000500 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465378340797E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282226 0.000366152 -0.000358815 2 6 0.000496389 0.000433081 0.002021168 3 6 0.000346155 0.001254085 -0.001275458 4 6 -0.001278644 -0.002349043 -0.000211184 5 1 0.000180714 -0.000193491 0.000021357 6 1 -0.000074427 0.000133237 -0.000177956 7 1 0.000336383 -0.000051609 -0.000193667 8 1 0.000108271 0.000128849 0.000133616 9 1 -0.000266646 0.000195301 0.000024110 10 1 0.000434033 0.000083437 0.000016829 ------------------------------------------------------------------- Cartesian Forces: Max 0.002349043 RMS 0.000730500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002240071 RMS 0.000593592 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 6 8 9 10 DE= -5.20D-05 DEPred=-7.63D-05 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.2277D+00 3.1333D-01 Trust test= 6.82D-01 RLast= 1.04D-01 DXMaxT set to 7.30D-01 ITU= 1 1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00231 0.00729 0.01166 0.01609 0.02346 Eigenvalues --- 0.03052 0.04555 0.15187 0.15676 0.15995 Eigenvalues --- 0.16026 0.16073 0.16466 0.21312 0.22457 Eigenvalues --- 0.30694 0.31121 0.31337 0.31392 0.31409 Eigenvalues --- 0.31458 0.35644 0.67541 0.76674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.88782677D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76268 0.23732 Iteration 1 RMS(Cart)= 0.03079515 RMS(Int)= 0.00044935 Iteration 2 RMS(Cart)= 0.00053263 RMS(Int)= 0.00000951 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52244 -0.00078 0.00051 -0.00160 -0.00110 2.52134 R2 2.04316 -0.00018 -0.00007 0.00008 0.00001 2.04317 R3 2.04188 -0.00017 -0.00010 0.00034 0.00024 2.04212 R4 2.51859 0.00222 -0.00046 0.00302 0.00256 2.52115 R5 2.04271 0.00005 -0.00021 0.00120 0.00099 2.04370 R6 2.04108 0.00018 -0.00003 -0.00034 -0.00037 2.04071 R7 2.77207 0.00224 0.00130 0.00033 0.00162 2.77369 R8 2.06752 0.00023 -0.00035 0.00104 0.00069 2.06821 R9 2.06793 -0.00002 -0.00012 0.00019 0.00007 2.06800 A1 2.15802 -0.00013 0.00003 -0.00017 -0.00013 2.15789 A2 2.14970 0.00003 -0.00018 0.00055 0.00038 2.15008 A3 1.97540 0.00011 0.00016 -0.00043 -0.00027 1.97513 A4 2.15829 -0.00011 -0.00004 -0.00182 -0.00182 2.15647 A5 2.14903 0.00017 -0.00007 0.00111 0.00107 2.15010 A6 1.97586 -0.00005 0.00001 0.00071 0.00075 1.97661 A7 2.17459 -0.00002 0.00024 -0.00081 -0.00057 2.17401 A8 2.11274 -0.00004 -0.00050 0.00177 0.00127 2.11401 A9 1.99566 0.00006 0.00029 -0.00085 -0.00057 1.99508 A10 2.17400 -0.00003 0.00057 -0.00211 -0.00154 2.17246 A11 2.11302 -0.00015 -0.00065 0.00070 0.00006 2.11308 A12 1.99596 0.00018 0.00012 0.00146 0.00159 1.99755 D1 -0.01232 0.00021 0.00758 0.01233 0.01991 0.00759 D2 -3.13150 -0.00005 0.00291 0.00979 0.01270 -3.11880 D3 3.11621 0.00048 0.00980 0.00783 0.01763 3.13384 D4 -0.00298 0.00021 0.00514 0.00529 0.01043 0.00745 D5 -0.01605 0.00044 0.00977 -0.00393 0.00584 -0.01021 D6 -3.13498 0.00022 0.00731 -0.01027 -0.00296 -3.13794 D7 3.12623 0.00009 0.00185 -0.00133 0.00052 3.12675 D8 0.00731 -0.00013 -0.00060 -0.00768 -0.00829 -0.00098 D9 0.59933 -0.00005 -0.01118 0.05615 0.04498 0.64431 D10 -2.56333 0.00019 -0.00679 0.05853 0.05175 -2.51159 D11 -2.56358 0.00015 -0.00888 0.06215 0.05327 -2.51031 D12 0.55694 0.00039 -0.00449 0.06453 0.06004 0.61698 Item Value Threshold Converged? Maximum Force 0.002240 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.101621 0.001800 NO RMS Displacement 0.030815 0.001200 NO Predicted change in Energy=-3.350679D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.492790 -1.819496 -0.000403 2 6 0 -4.280656 0.843719 0.895104 3 6 0 -4.993142 0.601120 -0.206452 4 6 0 -5.262763 -0.737073 -0.745813 5 1 0 -5.277245 -0.790473 -1.838751 6 1 0 -5.508713 -1.809910 1.080637 7 1 0 -3.838556 0.067098 1.504208 8 1 0 -4.084635 1.839142 1.265088 9 1 0 -5.420113 1.418754 -0.795513 10 1 0 -5.696102 -2.794397 -0.419949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.060052 0.000000 3 C 2.480219 1.334134 0.000000 4 C 1.334237 2.481138 1.467776 0.000000 5 H 2.117752 3.337325 2.163711 1.094338 0.000000 6 H 1.081200 2.929897 2.781272 2.132461 3.100912 7 H 2.925676 1.081480 2.131807 2.781663 3.739068 8 H 4.119466 1.079898 2.126855 3.473988 4.239223 9 H 3.335228 2.118305 1.094452 2.162133 2.447333 10 H 1.080641 4.119312 3.474085 2.127569 2.490813 6 7 8 9 10 6 H 0.000000 7 H 2.547940 0.000000 8 H 3.921428 1.804958 0.000000 9 H 3.735246 3.101131 2.491245 0.000000 10 H 1.804463 3.916760 5.187085 4.238851 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 -1.527147 -0.488500 0.086513 2 6 0 1.527917 -0.488006 -0.088127 3 6 0 0.722932 0.554125 0.126062 4 6 0 -0.723089 0.554878 -0.125713 5 1 0 -1.117276 1.504828 -0.499596 6 1 0 -1.185941 -1.438558 0.473762 7 1 0 1.183588 -1.442256 -0.462887 8 1 0 2.592215 -0.459863 0.092586 9 1 0 1.115044 1.503660 0.503494 10 1 0 -2.591302 -0.462793 -0.099763 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2438997 5.6811259 4.6073213 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6438247640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000173 0.000465 -0.000233 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464952874110E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000613096 -0.000028020 -0.000027517 2 6 -0.000152909 -0.000424747 0.000083895 3 6 0.000030535 0.001571357 0.000406471 4 6 -0.000258844 -0.001726229 -0.000263836 5 1 0.000327848 0.000034786 0.000065510 6 1 0.000353640 0.000075409 -0.000140328 7 1 0.000117341 0.000154262 -0.000306688 8 1 -0.000009196 0.000105308 0.000079907 9 1 0.000125380 0.000032881 0.000059773 10 1 0.000079302 0.000204991 0.000042814 ------------------------------------------------------------------- Cartesian Forces: Max 0.001726229 RMS 0.000476906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001451256 RMS 0.000301524 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 6 8 9 10 11 DE= -4.25D-05 DEPred=-3.35D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 1.2277D+00 3.3213D-01 Trust test= 1.27D+00 RLast= 1.11D-01 DXMaxT set to 7.30D-01 ITU= 1 1 1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00081 0.00865 0.01491 0.01850 0.02450 Eigenvalues --- 0.02997 0.04753 0.15381 0.15700 0.15989 Eigenvalues --- 0.16032 0.16140 0.16460 0.21387 0.22585 Eigenvalues --- 0.30919 0.31137 0.31385 0.31405 0.31454 Eigenvalues --- 0.31527 0.37736 0.66860 0.76584 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-7.81299898D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47549 -0.35569 -0.11979 Iteration 1 RMS(Cart)= 0.07626966 RMS(Int)= 0.00248430 Iteration 2 RMS(Cart)= 0.00368156 RMS(Int)= 0.00001718 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00001705 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52134 -0.00024 -0.00078 -0.00188 -0.00265 2.51869 R2 2.04317 -0.00014 0.00004 -0.00021 -0.00017 2.04300 R3 2.04212 -0.00022 0.00017 -0.00010 0.00007 2.04219 R4 2.52115 -0.00017 0.00145 -0.00211 -0.00066 2.52049 R5 2.04370 -0.00024 0.00058 0.00052 0.00110 2.04480 R6 2.04071 0.00012 -0.00016 -0.00125 -0.00141 2.03930 R7 2.77369 0.00145 0.00012 0.00303 0.00314 2.77684 R8 2.06821 -0.00006 0.00050 0.00025 0.00075 2.06897 R9 2.06800 -0.00007 0.00009 -0.00011 -0.00001 2.06798 A1 2.15789 -0.00017 -0.00008 -0.00067 -0.00076 2.15713 A2 2.15008 0.00004 0.00027 0.00122 0.00149 2.15157 A3 1.97513 0.00013 -0.00021 -0.00056 -0.00077 1.97436 A4 2.15647 -0.00006 -0.00085 -0.00411 -0.00501 2.15146 A5 2.15010 0.00005 0.00054 0.00170 0.00219 2.15229 A6 1.97661 0.00002 0.00035 0.00234 0.00263 1.97924 A7 2.17401 -0.00038 -0.00039 -0.00407 -0.00447 2.16955 A8 2.11401 0.00008 0.00085 0.00360 0.00445 2.11846 A9 1.99508 0.00030 -0.00042 0.00042 0.00000 1.99508 A10 2.17246 -0.00010 -0.00102 -0.00361 -0.00464 2.16782 A11 2.11308 0.00015 0.00035 0.00261 0.00295 2.11603 A12 1.99755 -0.00005 0.00069 0.00107 0.00175 1.99931 D1 0.00759 -0.00025 0.00564 -0.01561 -0.00997 -0.00238 D2 -3.11880 -0.00030 0.00457 -0.02163 -0.01706 -3.13587 D3 3.13384 0.00005 0.00344 -0.01655 -0.01312 3.12073 D4 0.00745 0.00000 0.00237 -0.02257 -0.02021 -0.01276 D5 -0.01021 0.00021 -0.00215 0.01109 0.00894 -0.00127 D6 -3.13794 0.00025 -0.00510 0.01581 0.01071 -3.12723 D7 3.12675 0.00002 -0.00069 -0.00855 -0.00923 3.11752 D8 -0.00098 0.00006 -0.00363 -0.00383 -0.00746 -0.00844 D9 0.64431 0.00010 0.02703 0.11408 0.14111 0.78542 D10 -2.51159 0.00015 0.02803 0.11976 0.14779 -2.36379 D11 -2.51031 0.00007 0.02981 0.10968 0.13949 -2.37082 D12 0.61698 0.00012 0.03081 0.11536 0.14617 0.76315 Item Value Threshold Converged? Maximum Force 0.001451 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.218279 0.001800 NO RMS Displacement 0.076518 0.001200 NO Predicted change in Energy=-4.190595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.524237 -1.819424 -0.004096 2 6 0 -4.258000 0.853500 0.883179 3 6 0 -5.013119 0.597891 -0.186139 4 6 0 -5.238625 -0.744788 -0.738962 5 1 0 -5.161736 -0.806606 -1.828835 6 1 0 -5.614405 -1.800768 1.073084 7 1 0 -3.741460 0.084673 1.442599 8 1 0 -4.085820 1.848813 1.263017 9 1 0 -5.511579 1.401848 -0.737399 10 1 0 -5.705732 -2.796656 -0.428291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.087901 0.000000 3 C 2.477456 1.333784 0.000000 4 C 1.332833 2.479413 1.469440 0.000000 5 H 2.118226 3.305709 2.166368 1.094330 0.000000 6 H 1.081109 2.986810 2.775023 2.130684 3.100710 7 H 2.982751 1.082062 2.129153 2.772853 3.676118 8 H 4.138911 1.079153 2.127144 3.473276 4.215258 9 H 3.303707 2.120948 1.094850 2.163920 2.488150 10 H 1.080678 4.139990 3.472938 2.127174 2.493543 6 7 8 9 10 6 H 0.000000 7 H 2.683160 0.000000 8 H 3.961324 1.806384 0.000000 9 H 3.680376 3.101719 2.496845 0.000000 10 H 1.803957 3.957354 5.202406 4.214342 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 -1.539923 -0.476665 0.101594 2 6 0 1.541318 -0.476811 -0.101100 3 6 0 0.718195 0.541132 0.154320 4 6 0 -0.718662 0.541641 -0.153406 5 1 0 -1.084768 1.464472 -0.613740 6 1 0 -1.220546 -1.402590 0.559259 7 1 0 1.217419 -1.401017 -0.561309 8 1 0 2.598899 -0.451800 0.112132 9 1 0 1.082008 1.468108 0.609353 10 1 0 -2.598583 -0.452955 -0.114143 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5892670 5.5810755 4.6147539 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6043688046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000024 0.001694 -0.000033 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464689503287E-01 A.U. after 13 cycles NFock= 12 Conv=0.21D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001072865 -0.000891806 0.000515708 2 6 0.000664581 -0.001062290 -0.001039840 3 6 0.000009967 0.001444936 0.000174118 4 6 0.000546816 -0.000621968 -0.000599906 5 1 -0.000194634 0.000467127 0.000112694 6 1 0.000152510 0.000163563 0.000025576 7 1 -0.000369464 0.000385679 0.000124883 8 1 -0.000312361 0.000267446 0.000434614 9 1 0.000150468 -0.000290796 0.000221440 10 1 0.000424981 0.000138109 0.000030712 ------------------------------------------------------------------- Cartesian Forces: Max 0.001444936 RMS 0.000558655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000897339 RMS 0.000325517 Search for a local minimum. Step number 12 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 DE= -2.63D-05 DEPred=-4.19D-05 R= 6.28D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 1.2277D+00 8.6958D-01 Trust test= 6.28D-01 RLast= 2.90D-01 DXMaxT set to 8.70D-01 ITU= 1 1 1 1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00068 0.00936 0.01790 0.01861 0.02469 Eigenvalues --- 0.03235 0.04880 0.15489 0.15841 0.15987 Eigenvalues --- 0.16021 0.16145 0.16457 0.21357 0.22382 Eigenvalues --- 0.30904 0.31148 0.31386 0.31405 0.31454 Eigenvalues --- 0.31881 0.36730 0.68091 0.80261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-8.56899223D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67886 0.60659 -0.19155 -0.09390 Iteration 1 RMS(Cart)= 0.00537985 RMS(Int)= 0.00003692 Iteration 2 RMS(Cart)= 0.00004099 RMS(Int)= 0.00001555 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51869 0.00090 0.00034 -0.00027 0.00007 2.51876 R2 2.04300 0.00002 0.00009 -0.00024 -0.00016 2.04284 R3 2.04219 -0.00021 0.00009 -0.00066 -0.00058 2.04161 R4 2.52049 -0.00047 0.00113 -0.00253 -0.00140 2.51908 R5 2.04480 -0.00039 0.00001 -0.00085 -0.00084 2.04397 R6 2.03930 0.00035 0.00036 0.00017 0.00053 2.03983 R7 2.77684 0.00067 -0.00106 0.00200 0.00094 2.77778 R8 2.06897 -0.00039 0.00009 -0.00090 -0.00081 2.06815 R9 2.06798 -0.00015 0.00007 -0.00053 -0.00046 2.06752 A1 2.15713 -0.00020 0.00019 -0.00115 -0.00097 2.15616 A2 2.15157 0.00002 -0.00030 0.00035 0.00004 2.15160 A3 1.97436 0.00019 0.00011 0.00093 0.00102 1.97538 A4 2.15146 0.00027 0.00110 -0.00039 0.00066 2.15212 A5 2.15229 -0.00009 -0.00037 0.00022 -0.00020 2.15208 A6 1.97924 -0.00016 -0.00064 0.00042 -0.00026 1.97898 A7 2.16955 -0.00035 0.00118 -0.00271 -0.00153 2.16801 A8 2.11846 0.00017 -0.00087 0.00175 0.00088 2.11934 A9 1.99508 0.00018 -0.00028 0.00096 0.00068 1.99576 A10 2.16782 -0.00007 0.00083 -0.00151 -0.00069 2.16713 A11 2.11603 0.00046 -0.00068 0.00270 0.00202 2.11805 A12 1.99931 -0.00039 -0.00016 -0.00123 -0.00139 1.99791 D1 -0.00238 -0.00016 0.00589 -0.00427 0.00161 -0.00077 D2 -3.13587 -0.00004 0.00795 0.00094 0.00890 -3.12697 D3 3.12073 0.00027 0.00537 0.00504 0.01040 3.13113 D4 -0.01276 0.00039 0.00743 0.01025 0.01769 0.00493 D5 -0.00127 -0.00022 -0.00507 -0.00266 -0.00773 -0.00900 D6 -3.12723 -0.00034 -0.00718 -0.00269 -0.00987 -3.13710 D7 3.11752 0.00047 0.00238 0.01158 0.01396 3.13148 D8 -0.00844 0.00035 0.00027 0.01155 0.01182 0.00338 D9 0.78542 -0.00002 -0.02806 0.03650 0.00844 0.79386 D10 -2.36379 -0.00013 -0.03001 0.03162 0.00162 -2.36218 D11 -2.37082 0.00010 -0.02608 0.03654 0.01045 -2.36037 D12 0.76315 -0.00002 -0.02803 0.03165 0.00363 0.76678 Item Value Threshold Converged? Maximum Force 0.000897 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.014902 0.001800 NO RMS Displacement 0.005388 0.001200 NO Predicted change in Energy=-1.702661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.526912 -1.818308 -0.003668 2 6 0 -4.252676 0.852624 0.878892 3 6 0 -5.011433 0.598000 -0.187154 4 6 0 -5.236863 -0.745451 -0.739459 5 1 0 -5.162170 -0.805824 -1.829322 6 1 0 -5.622291 -1.796201 1.072916 7 1 0 -3.738840 0.083527 1.439574 8 1 0 -4.089915 1.846722 1.266772 9 1 0 -5.514485 1.401150 -0.734551 10 1 0 -5.699130 -2.797755 -0.425843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.088117 0.000000 3 C 2.477485 1.333041 0.000000 4 C 1.332869 2.478210 1.469938 0.000000 5 H 2.119239 3.303339 2.165678 1.094086 0.000000 6 H 1.081026 2.988271 2.773648 2.130102 3.100894 7 H 2.982805 1.081620 2.128478 2.771184 3.674574 8 H 4.136596 1.079432 2.126594 3.472724 4.215629 9 H 3.301402 2.120434 1.094420 2.164485 2.488652 10 H 1.080374 4.137612 3.472903 2.126970 2.495169 6 7 8 9 10 6 H 0.000000 7 H 2.686113 0.000000 8 H 3.956847 1.806092 0.000000 9 H 3.674454 3.100946 2.496644 0.000000 10 H 1.804243 3.952759 5.198623 4.214286 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 -1.540096 -0.475972 0.103468 2 6 0 1.541020 -0.475676 -0.104360 3 6 0 0.718523 0.540853 0.154808 4 6 0 -0.718404 0.541168 -0.154966 5 1 0 -1.083033 1.465306 -0.613268 6 1 0 -1.220662 -1.398992 0.566731 7 1 0 1.216612 -1.400272 -0.562382 8 1 0 2.596415 -0.456547 0.121355 9 1 0 1.080919 1.464908 0.615836 10 1 0 -2.596511 -0.456642 -0.121970 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5906618 5.5806915 4.6180023 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6105100423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000065 0.000031 0.000083 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464574810935E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320605 -0.000746230 0.000432654 2 6 -0.000100130 -0.000658326 0.000565040 3 6 -0.000444563 0.000870162 -0.000472791 4 6 0.000041203 -0.000194984 -0.000653243 5 1 0.000150164 0.000203185 0.000063139 6 1 0.000170194 0.000076469 0.000083032 7 1 0.000166309 0.000262459 -0.000064487 8 1 0.000201230 0.000253249 0.000049017 9 1 0.000156129 -0.000163483 0.000024294 10 1 -0.000019929 0.000097498 -0.000026656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870162 RMS 0.000348037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000767658 RMS 0.000232983 Search for a local minimum. Step number 13 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 13 DE= -1.15D-05 DEPred=-1.70D-05 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 3.48D-02 DXNew= 1.4625D+00 1.0429D-01 Trust test= 6.74D-01 RLast= 3.48D-02 DXMaxT set to 8.70D-01 ITU= 1 1 1 1 1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00088 0.00972 0.01781 0.02219 0.02457 Eigenvalues --- 0.04407 0.04838 0.14798 0.15735 0.15973 Eigenvalues --- 0.16030 0.16169 0.16412 0.21276 0.21909 Eigenvalues --- 0.30752 0.31139 0.31384 0.31402 0.31434 Eigenvalues --- 0.31505 0.35777 0.73504 0.79320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.07348605D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.78272 0.17691 -0.08410 0.07043 0.05403 Iteration 1 RMS(Cart)= 0.00798697 RMS(Int)= 0.00002973 Iteration 2 RMS(Cart)= 0.00003555 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51876 0.00077 0.00034 0.00056 0.00091 2.51966 R2 2.04284 0.00007 0.00002 0.00002 0.00004 2.04288 R3 2.04161 -0.00007 0.00007 -0.00045 -0.00039 2.04123 R4 2.51908 0.00056 -0.00009 0.00116 0.00107 2.52015 R5 2.04397 -0.00014 -0.00003 -0.00055 -0.00058 2.04338 R6 2.03983 0.00028 -0.00002 0.00092 0.00090 2.04073 R7 2.77778 0.00055 -0.00024 0.00119 0.00096 2.77874 R8 2.06815 -0.00020 -0.00002 -0.00064 -0.00066 2.06750 R9 2.06752 -0.00006 0.00006 -0.00039 -0.00033 2.06719 A1 2.15616 -0.00011 0.00026 -0.00096 -0.00069 2.15547 A2 2.15160 0.00000 -0.00016 -0.00005 -0.00020 2.15140 A3 1.97538 0.00011 -0.00012 0.00103 0.00091 1.97629 A4 2.15212 0.00024 0.00028 0.00141 0.00170 2.15382 A5 2.15208 -0.00006 -0.00019 -0.00035 -0.00053 2.15156 A6 1.97898 -0.00018 -0.00014 -0.00107 -0.00119 1.97779 A7 2.16801 -0.00018 0.00064 -0.00113 -0.00049 2.16753 A8 2.11934 0.00013 -0.00064 0.00093 0.00029 2.11963 A9 1.99576 0.00006 -0.00001 0.00020 0.00019 1.99595 A10 2.16713 -0.00005 0.00066 -0.00062 0.00004 2.16718 A11 2.11805 0.00026 -0.00071 0.00197 0.00126 2.11931 A12 1.99791 -0.00021 0.00006 -0.00135 -0.00129 1.99662 D1 -0.00077 -0.00012 -0.00070 -0.00291 -0.00361 -0.00438 D2 -3.12697 -0.00015 -0.00216 -0.00244 -0.00461 -3.13158 D3 3.13113 -0.00002 -0.00169 -0.00002 -0.00171 3.12942 D4 0.00493 -0.00005 -0.00316 0.00045 -0.00271 0.00222 D5 -0.00900 0.00014 0.00281 0.00051 0.00332 -0.00568 D6 -3.13710 0.00019 0.00375 0.00021 0.00395 -3.13314 D7 3.13148 -0.00016 -0.00230 -0.00022 -0.00252 3.12896 D8 0.00338 -0.00011 -0.00137 -0.00051 -0.00189 0.00149 D9 0.79386 -0.00001 -0.01567 0.00108 -0.01459 0.77927 D10 -2.36218 0.00002 -0.01430 0.00068 -0.01363 -2.37581 D11 -2.36037 -0.00006 -0.01655 0.00137 -0.01518 -2.37555 D12 0.76678 -0.00003 -0.01518 0.00096 -0.01422 0.75256 Item Value Threshold Converged? Maximum Force 0.000768 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.025746 0.001800 NO RMS Displacement 0.007987 0.001200 NO Predicted change in Energy=-3.796879D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.524258 -1.818676 -0.003110 2 6 0 -4.256788 0.850951 0.881376 3 6 0 -5.010663 0.598740 -0.189404 4 6 0 -5.239681 -0.745043 -0.740772 5 1 0 -5.171524 -0.803794 -1.830976 6 1 0 -5.608667 -1.796961 1.074419 7 1 0 -3.747681 0.081709 1.445568 8 1 0 -4.089419 1.845603 1.267198 9 1 0 -5.505430 1.403375 -0.741455 10 1 0 -5.700606 -2.797421 -0.424688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.084754 0.000000 3 C 2.478384 1.333607 0.000000 4 C 1.333348 2.478838 1.470444 0.000000 5 H 2.120260 3.306324 2.165118 1.093912 0.000000 6 H 1.081048 2.979308 2.773849 2.130164 3.101419 7 H 2.977643 1.081311 2.129689 2.773024 3.680650 8 H 4.135141 1.079909 2.127216 3.473685 4.217693 9 H 3.305620 2.120816 1.094071 2.164792 2.483978 10 H 1.080170 4.135339 3.473512 2.127114 2.496422 6 7 8 9 10 6 H 0.000000 7 H 2.670285 0.000000 8 H 3.951398 1.805525 0.000000 9 H 3.681060 3.101539 2.497065 0.000000 10 H 1.804631 3.949831 5.197698 4.217241 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 -1.538783 -0.477574 0.102280 2 6 0 1.539176 -0.477558 -0.102347 3 6 0 0.719213 0.542882 0.152351 4 6 0 -0.719307 0.542926 -0.152389 5 1 0 -1.085507 1.469539 -0.603975 6 1 0 -1.214941 -1.404134 0.555356 7 1 0 1.213690 -1.404213 -0.554677 8 1 0 2.596280 -0.457344 0.117486 9 1 0 1.084770 1.469737 0.604348 10 1 0 -2.596086 -0.457639 -0.117904 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5282345 5.5914940 4.6161651 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6084018968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000218 -0.000018 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464526807718E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033752 -0.000154674 0.000075018 2 6 -0.000168750 -0.000305880 -0.000172757 3 6 0.000037600 0.000403170 0.000142739 4 6 0.000015457 -0.000156505 -0.000142112 5 1 0.000019020 0.000062982 0.000035803 6 1 0.000021650 0.000056225 0.000043103 7 1 0.000019557 0.000098683 -0.000016781 8 1 0.000022805 0.000056220 0.000019304 9 1 0.000073814 -0.000083734 0.000045107 10 1 -0.000007401 0.000023513 -0.000029425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403170 RMS 0.000122931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236684 RMS 0.000071167 Search for a local minimum. Step number 14 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 13 14 DE= -4.80D-06 DEPred=-3.80D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-02 DXNew= 1.4625D+00 9.1330D-02 Trust test= 1.26D+00 RLast= 3.04D-02 DXMaxT set to 8.70D-01 ITU= 1 1 1 1 1 1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00091 0.00969 0.01799 0.02209 0.02472 Eigenvalues --- 0.04327 0.04870 0.11729 0.15710 0.15977 Eigenvalues --- 0.16029 0.16151 0.16413 0.20779 0.21566 Eigenvalues --- 0.29835 0.30976 0.31201 0.31388 0.31412 Eigenvalues --- 0.31496 0.36208 0.75066 0.80923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.32971875D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27326 -0.19539 -0.05301 -0.05965 0.03478 Iteration 1 RMS(Cart)= 0.00128089 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51966 0.00011 0.00022 -0.00006 0.00017 2.51983 R2 2.04288 0.00004 -0.00001 0.00014 0.00014 2.04302 R3 2.04123 -0.00001 -0.00016 0.00005 -0.00011 2.04112 R4 2.52015 -0.00024 0.00008 -0.00041 -0.00033 2.51982 R5 2.04338 -0.00007 -0.00023 -0.00010 -0.00033 2.04306 R6 2.04073 0.00006 0.00027 0.00010 0.00036 2.04109 R7 2.77874 0.00016 0.00036 0.00035 0.00070 2.77944 R8 2.06750 -0.00012 -0.00025 -0.00025 -0.00050 2.06699 R9 2.06719 -0.00004 -0.00013 -0.00008 -0.00021 2.06699 A1 2.15547 -0.00006 -0.00028 -0.00026 -0.00054 2.15494 A2 2.15140 -0.00001 -0.00003 -0.00004 -0.00007 2.15133 A3 1.97629 0.00006 0.00032 0.00029 0.00060 1.97689 A4 2.15382 0.00009 0.00045 0.00043 0.00088 2.15470 A5 2.15156 -0.00004 -0.00014 -0.00017 -0.00032 2.15124 A6 1.97779 -0.00005 -0.00031 -0.00026 -0.00057 1.97722 A7 2.16753 -0.00010 -0.00034 -0.00026 -0.00060 2.16692 A8 2.11963 0.00005 0.00021 0.00016 0.00037 2.12000 A9 1.99595 0.00005 0.00013 0.00011 0.00023 1.99619 A10 2.16718 -0.00004 -0.00010 -0.00014 -0.00025 2.16693 A11 2.11931 0.00009 0.00057 0.00021 0.00078 2.12009 A12 1.99662 -0.00005 -0.00047 -0.00006 -0.00054 1.99609 D1 -0.00438 -0.00001 -0.00180 0.00118 -0.00062 -0.00500 D2 -3.13158 -0.00001 -0.00143 0.00065 -0.00078 -3.13236 D3 3.12942 -0.00001 -0.00060 0.00002 -0.00057 3.12884 D4 0.00222 -0.00001 -0.00023 -0.00050 -0.00073 0.00149 D5 -0.00568 0.00003 0.00032 0.00074 0.00106 -0.00461 D6 -3.13314 0.00003 0.00068 0.00013 0.00081 -3.13234 D7 3.12896 -0.00002 0.00015 0.00008 0.00023 3.12919 D8 0.00149 -0.00001 0.00051 -0.00053 -0.00003 0.00146 D9 0.77927 0.00000 -0.00138 -0.00086 -0.00225 0.77703 D10 -2.37581 0.00000 -0.00172 -0.00036 -0.00209 -2.37789 D11 -2.37555 -0.00001 -0.00172 -0.00029 -0.00201 -2.37756 D12 0.75256 -0.00001 -0.00206 0.00021 -0.00185 0.75071 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.004274 0.001800 NO RMS Displacement 0.001281 0.001200 NO Predicted change in Energy=-4.049572D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.523765 -1.818677 -0.002916 2 6 0 -4.257576 0.850234 0.881529 3 6 0 -5.010546 0.599020 -0.189902 4 6 0 -5.240021 -0.745128 -0.741181 5 1 0 -5.172663 -0.803325 -1.831355 6 1 0 -5.606405 -1.796252 1.074807 7 1 0 -3.748839 0.081246 1.446069 8 1 0 -4.089846 1.844939 1.267590 9 1 0 -5.504106 1.403777 -0.742329 10 1 0 -5.700948 -2.797352 -0.424156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083596 0.000000 3 C 2.478631 1.333431 0.000000 4 C 1.333436 2.478622 1.470816 0.000000 5 H 2.120707 3.306264 2.164999 1.093802 0.000000 6 H 1.081120 2.976673 2.773421 2.130003 3.101583 7 H 2.976512 1.081138 2.129881 2.773189 3.681202 8 H 4.134295 1.080100 2.127038 3.473689 4.217732 9 H 3.306256 2.120651 1.093806 2.165072 2.483372 10 H 1.080112 4.134371 3.473740 2.127107 2.497086 6 7 8 9 10 6 H 0.000000 7 H 2.667093 0.000000 8 H 3.949100 1.805202 0.000000 9 H 3.681390 3.101472 2.496904 0.000000 10 H 1.805001 3.949025 5.196973 4.217756 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 -1.538411 -0.477877 0.102150 2 6 0 1.538411 -0.477919 -0.102129 3 6 0 0.719535 0.543303 0.152011 4 6 0 -0.719503 0.543304 -0.152077 5 1 0 -1.085543 1.470346 -0.602646 6 1 0 -1.213203 -1.404778 0.553719 7 1 0 1.212999 -1.404647 -0.553950 8 1 0 2.595809 -0.458035 0.117256 9 1 0 1.085634 1.470213 0.602810 10 1 0 -2.595885 -0.457964 -0.116924 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5134336 5.5946025 4.6167894 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6099781147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 -0.000054 0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522654279E-01 A.U. after 9 cycles NFock= 8 Conv=0.73D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006329 0.000010961 -0.000001625 2 6 -0.000000310 -0.000026393 -0.000012786 3 6 -0.000051562 -0.000008701 0.000008328 4 6 0.000027267 0.000015147 -0.000007392 5 1 -0.000010680 -0.000000273 0.000014264 6 1 -0.000005423 0.000014454 0.000007653 7 1 0.000008453 0.000007837 0.000006348 8 1 0.000007125 0.000003888 0.000005210 9 1 0.000016087 -0.000017512 -0.000007446 10 1 0.000002713 0.000000593 -0.000012555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051562 RMS 0.000014744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040642 RMS 0.000012713 Search for a local minimum. Step number 15 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 13 14 15 DE= -4.15D-07 DEPred=-4.05D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.01D-03 DXMaxT set to 8.70D-01 ITU= 0 1 1 1 1 1 1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00091 0.01020 0.01772 0.02209 0.02471 Eigenvalues --- 0.04251 0.04784 0.10519 0.15750 0.15980 Eigenvalues --- 0.16021 0.16219 0.16419 0.20444 0.21607 Eigenvalues --- 0.29717 0.30970 0.31200 0.31391 0.31415 Eigenvalues --- 0.31497 0.37793 0.75320 0.78674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.29445436D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94386 0.09962 -0.02892 -0.00947 -0.00510 Iteration 1 RMS(Cart)= 0.00052898 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51983 -0.00003 0.00002 -0.00006 -0.00005 2.51978 R2 2.04302 0.00001 -0.00001 0.00005 0.00004 2.04306 R3 2.04112 0.00000 -0.00002 0.00002 0.00000 2.04112 R4 2.51982 0.00000 0.00004 -0.00001 0.00003 2.51985 R5 2.04306 0.00000 -0.00001 0.00000 -0.00002 2.04304 R6 2.04109 0.00001 0.00002 0.00004 0.00006 2.04116 R7 2.77944 -0.00004 0.00003 -0.00005 -0.00002 2.77942 R8 2.06699 -0.00002 -0.00001 -0.00008 -0.00009 2.06690 R9 2.06699 -0.00001 -0.00001 -0.00005 -0.00006 2.06692 A1 2.15494 -0.00001 -0.00002 -0.00011 -0.00013 2.15481 A2 2.15133 -0.00001 0.00000 -0.00005 -0.00005 2.15129 A3 1.97689 0.00002 0.00002 0.00016 0.00018 1.97707 A4 2.15470 0.00001 0.00001 0.00013 0.00014 2.15484 A5 2.15124 0.00000 0.00000 -0.00002 -0.00002 2.15122 A6 1.97722 -0.00001 -0.00001 -0.00011 -0.00012 1.97710 A7 2.16692 -0.00001 -0.00003 -0.00011 -0.00015 2.16677 A8 2.12000 0.00002 0.00003 0.00012 0.00015 2.12015 A9 1.99619 0.00000 0.00001 -0.00002 -0.00001 1.99618 A10 2.16693 -0.00002 -0.00002 -0.00013 -0.00014 2.16678 A11 2.12009 0.00001 0.00006 0.00007 0.00012 2.12021 A12 1.99609 0.00001 -0.00004 0.00005 0.00002 1.99610 D1 -0.00500 0.00000 -0.00015 0.00015 0.00000 -0.00500 D2 -3.13236 0.00001 -0.00011 0.00065 0.00053 -3.13183 D3 3.12884 0.00000 0.00004 0.00027 0.00031 3.12916 D4 0.00149 0.00000 0.00008 0.00076 0.00084 0.00233 D5 -0.00461 0.00000 0.00002 -0.00050 -0.00048 -0.00510 D6 -3.13234 0.00001 0.00004 0.00069 0.00072 -3.13161 D7 3.12919 -0.00001 0.00003 -0.00073 -0.00070 3.12849 D8 0.00146 0.00000 0.00005 0.00046 0.00051 0.00197 D9 0.77703 0.00001 0.00033 0.00112 0.00145 0.77848 D10 -2.37789 0.00000 0.00030 0.00066 0.00096 -2.37693 D11 -2.37756 0.00000 0.00032 0.00001 0.00033 -2.37723 D12 0.75071 -0.00001 0.00028 -0.00045 -0.00017 0.75054 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001814 0.001800 NO RMS Displacement 0.000529 0.001200 YES Predicted change in Energy=-3.612469D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.523995 -1.818679 -0.002951 2 6 0 -4.257485 0.850201 0.881482 3 6 0 -5.010977 0.598959 -0.189595 4 6 0 -5.239872 -0.745183 -0.741103 5 1 0 -5.172202 -0.803237 -1.831231 6 1 0 -5.607365 -1.796031 1.074734 7 1 0 -3.748245 0.081357 1.445748 8 1 0 -4.089601 1.844949 1.267460 9 1 0 -5.504489 1.403602 -0.742138 10 1 0 -5.700485 -2.797455 -0.424251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083697 0.000000 3 C 2.478507 1.333446 0.000000 4 C 1.333412 2.478531 1.470807 0.000000 5 H 2.120729 3.305961 2.164975 1.093769 0.000000 6 H 1.081142 2.976922 2.773118 2.129928 3.101554 7 H 2.976937 1.081130 2.129965 2.773163 3.680863 8 H 4.134441 1.080134 2.127072 3.473648 4.217440 9 H 3.306035 2.120710 1.093758 2.165017 2.483279 10 H 1.080113 4.134317 3.473631 2.127058 2.497114 6 7 8 9 10 6 H 0.000000 7 H 2.668064 0.000000 8 H 3.949366 1.805151 0.000000 9 H 3.680931 3.101543 2.497034 0.000000 10 H 1.805125 3.949138 5.196994 4.217623 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 -1.538465 -0.477782 0.102268 2 6 0 1.538443 -0.477846 -0.102233 3 6 0 0.719440 0.543172 0.152396 4 6 0 -0.719452 0.543189 -0.152335 5 1 0 -1.085250 1.470134 -0.603217 6 1 0 -1.213320 -1.404350 0.554618 7 1 0 1.213283 -1.404431 -0.554508 8 1 0 2.595901 -0.457866 0.117021 9 1 0 1.085386 1.470170 0.603023 10 1 0 -2.595798 -0.458056 -0.117512 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5154512 5.5942261 4.6170954 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6102196847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000013 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522671264E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027162 -0.000020740 0.000013619 2 6 -0.000010940 0.000005651 -0.000021818 3 6 0.000055394 -0.000007121 -0.000011837 4 6 -0.000037547 0.000039787 0.000001791 5 1 0.000012254 -0.000008720 0.000002180 6 1 -0.000003589 0.000000314 -0.000000971 7 1 -0.000005790 -0.000001877 0.000004932 8 1 -0.000007110 -0.000008787 0.000003500 9 1 -0.000017429 0.000001038 0.000011273 10 1 -0.000012405 0.000000456 -0.000002670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055394 RMS 0.000017584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025167 RMS 0.000009026 Search for a local minimum. Step number 16 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 13 14 15 16 DE= 1.70D-09 DEPred=-3.61D-08 R=-4.70D-02 Trust test=-4.70D-02 RLast= 2.44D-03 DXMaxT set to 4.35D-01 ITU= -1 0 1 1 1 1 1 1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00091 0.01702 0.02054 0.02435 0.02615 Eigenvalues --- 0.04728 0.04755 0.08448 0.15748 0.15977 Eigenvalues --- 0.15996 0.16079 0.16420 0.20069 0.21600 Eigenvalues --- 0.29535 0.30889 0.31190 0.31393 0.31423 Eigenvalues --- 0.31492 0.37387 0.77195 0.77840 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-8.48615725D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.49872 0.56094 -0.08112 0.01791 0.00356 Iteration 1 RMS(Cart)= 0.00017556 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51978 0.00002 0.00001 0.00003 0.00004 2.51982 R2 2.04306 0.00000 -0.00001 0.00001 0.00000 2.04306 R3 2.04112 0.00000 0.00000 0.00001 0.00001 2.04113 R4 2.51985 -0.00003 -0.00005 0.00002 -0.00003 2.51982 R5 2.04304 0.00000 0.00000 0.00000 0.00001 2.04304 R6 2.04116 -0.00001 -0.00003 0.00001 -0.00002 2.04114 R7 2.77942 -0.00001 0.00003 -0.00007 -0.00005 2.77938 R8 2.06690 0.00000 0.00003 -0.00002 0.00001 2.06691 R9 2.06692 0.00000 0.00003 -0.00003 0.00000 2.06692 A1 2.15481 0.00000 0.00005 -0.00003 0.00002 2.15483 A2 2.15129 0.00000 0.00002 -0.00003 0.00000 2.15128 A3 1.97707 0.00000 -0.00008 0.00006 -0.00002 1.97705 A4 2.15484 0.00000 -0.00005 0.00006 0.00000 2.15484 A5 2.15122 0.00000 0.00000 0.00001 0.00001 2.15124 A6 1.97710 0.00000 0.00005 -0.00007 -0.00001 1.97709 A7 2.16677 0.00000 0.00005 -0.00004 0.00001 2.16678 A8 2.12015 0.00000 -0.00006 0.00007 0.00001 2.12015 A9 1.99618 0.00000 0.00001 -0.00002 -0.00001 1.99617 A10 2.16678 0.00000 0.00006 -0.00005 0.00001 2.16679 A11 2.12021 -0.00001 -0.00005 0.00002 -0.00003 2.12018 A12 1.99610 0.00001 -0.00001 0.00003 0.00003 1.99613 D1 -0.00500 0.00001 0.00003 0.00011 0.00014 -0.00486 D2 -3.13183 0.00000 -0.00025 0.00003 -0.00022 -3.13204 D3 3.12916 -0.00001 -0.00019 -0.00005 -0.00024 3.12892 D4 0.00233 -0.00002 -0.00047 -0.00012 -0.00059 0.00173 D5 -0.00510 0.00000 0.00026 0.00005 0.00031 -0.00479 D6 -3.13161 -0.00002 -0.00036 -0.00002 -0.00039 -3.13200 D7 3.12849 0.00002 0.00037 0.00011 0.00048 3.12896 D8 0.00197 0.00000 -0.00026 0.00004 -0.00022 0.00175 D9 0.77848 -0.00001 -0.00058 0.00015 -0.00043 0.77806 D10 -2.37693 -0.00001 -0.00032 0.00023 -0.00009 -2.37703 D11 -2.37723 0.00000 0.00001 0.00022 0.00023 -2.37700 D12 0.75054 0.00001 0.00027 0.00030 0.00056 0.75110 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000465 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-2.285469D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0811 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0801 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3334 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0811 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0801 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4708 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0938 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0938 -DE/DX = 0.0 ! ! A1 A(4,1,6) 123.4616 -DE/DX = 0.0 ! ! A2 A(4,1,10) 123.2596 -DE/DX = 0.0 ! ! A3 A(6,1,10) 113.2776 -DE/DX = 0.0 ! ! A4 A(3,2,7) 123.4632 -DE/DX = 0.0 ! ! A5 A(3,2,8) 123.256 -DE/DX = 0.0 ! ! A6 A(7,2,8) 113.2794 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.147 -DE/DX = 0.0 ! ! A8 A(2,3,9) 121.4754 -DE/DX = 0.0 ! ! A9 A(4,3,9) 114.3725 -DE/DX = 0.0 ! ! A10 A(1,4,3) 124.1476 -DE/DX = 0.0 ! ! A11 A(1,4,5) 121.4793 -DE/DX = 0.0 ! ! A12 A(3,4,5) 114.3682 -DE/DX = 0.0 ! ! D1 D(6,1,4,3) -0.2863 -DE/DX = 0.0 ! ! D2 D(6,1,4,5) -179.4404 -DE/DX = 0.0 ! ! D3 D(10,1,4,3) 179.2875 -DE/DX = 0.0 ! ! D4 D(10,1,4,5) 0.1334 -DE/DX = 0.0 ! ! D5 D(7,2,3,4) -0.2922 -DE/DX = 0.0 ! ! D6 D(7,2,3,9) -179.4282 -DE/DX = 0.0 ! ! D7 D(8,2,3,4) 179.2491 -DE/DX = 0.0 ! ! D8 D(8,2,3,9) 0.113 -DE/DX = 0.0 ! ! D9 D(2,3,4,1) 44.6037 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) -136.1883 -DE/DX = 0.0 ! ! D11 D(9,3,4,1) -136.2053 -DE/DX = 0.0 ! ! D12 D(9,3,4,5) 43.0028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.523995 -1.818679 -0.002951 2 6 0 -4.257485 0.850201 0.881482 3 6 0 -5.010977 0.598959 -0.189595 4 6 0 -5.239872 -0.745183 -0.741103 5 1 0 -5.172202 -0.803237 -1.831231 6 1 0 -5.607365 -1.796031 1.074734 7 1 0 -3.748245 0.081357 1.445748 8 1 0 -4.089601 1.844949 1.267460 9 1 0 -5.504489 1.403602 -0.742138 10 1 0 -5.700485 -2.797455 -0.424251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083697 0.000000 3 C 2.478507 1.333446 0.000000 4 C 1.333412 2.478531 1.470807 0.000000 5 H 2.120729 3.305961 2.164975 1.093769 0.000000 6 H 1.081142 2.976922 2.773118 2.129928 3.101554 7 H 2.976937 1.081130 2.129965 2.773163 3.680863 8 H 4.134441 1.080134 2.127072 3.473648 4.217440 9 H 3.306035 2.120710 1.093758 2.165017 2.483279 10 H 1.080113 4.134317 3.473631 2.127058 2.497114 6 7 8 9 10 6 H 0.000000 7 H 2.668064 0.000000 8 H 3.949366 1.805151 0.000000 9 H 3.680931 3.101543 2.497034 0.000000 10 H 1.805125 3.949138 5.196994 4.217623 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 -1.538465 -0.477782 0.102268 2 6 0 1.538443 -0.477846 -0.102233 3 6 0 0.719440 0.543172 0.152396 4 6 0 -0.719452 0.543189 -0.152335 5 1 0 -1.085250 1.470134 -0.603217 6 1 0 -1.213320 -1.404350 0.554618 7 1 0 1.213283 -1.404431 -0.554508 8 1 0 2.595901 -0.457866 0.117021 9 1 0 1.085386 1.470170 0.603023 10 1 0 -2.595798 -0.458056 -0.117512 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5154512 5.5942261 4.6170954 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54481 -0.53671 -0.47185 -0.43498 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331130 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.331125 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112719 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112715 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858772 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846218 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846221 0.000000 0.000000 0.000000 8 H 0.000000 0.851162 0.000000 0.000000 9 H 0.000000 0.000000 0.858777 0.000000 10 H 0.000000 0.000000 0.000000 0.851161 Mulliken charges: 1 1 C -0.331130 2 C -0.331125 3 C -0.112719 4 C -0.112715 5 H 0.141228 6 H 0.153782 7 H 0.153779 8 H 0.148838 9 H 0.141223 10 H 0.148839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028509 2 C -0.028508 3 C 0.028505 4 C 0.028513 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.1429 Z= -0.0006 Tot= 0.1429 N-N= 7.061021968474D+01 E-N=-1.143409316461D+02 KE=-1.311228754828D+01 1\1\GINC-CX1-103-2-1\FOpt\RPM6\ZDO\C4H6\SCAN-USER-1\27-Oct-2017\0\\# o pt freq pm6 geom=connectivity integral=grid=ultrafine\\Title Card Requ ired\\0,1\C,-5.5239952845,-1.8186785929,-0.0029505844\C,-4.2574848103, 0.8502005571,0.8814820003\C,-5.0109773565,0.5989593013,-0.1895947339\C ,-5.239871655,-0.7451832624,-0.7411025692\H,-5.1722021892,-0.803237125 3,-1.8312312787\H,-5.607364808,-1.7960311373,1.0747339323\H,-3.7482450 441,0.0813568976,1.4457479952\H,-4.0896006981,1.8449494545,1.267459713 1\H,-5.5044885473,1.4036016347,-0.7421376298\H,-5.7004845269,-2.797454 6473,-0.4242508848\\Version=ES64L-G09RevD.01\State=1-A\HF=0.0464523\RM SD=3.763e-09\RMSF=1.758e-05\Dipole=-0.0126911,0.0226493,-0.0498788\PG= C01 [X(C4H6)]\\@ IF I AM NOT FOR MYSELF, WHO WILL BE? BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 1 minutes 8.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Fri Oct 27 17:49:01 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.5239952845,-1.8186785929,-0.0029505844 C,0,-4.2574848103,0.8502005571,0.8814820003 C,0,-5.0109773565,0.5989593013,-0.1895947339 C,0,-5.239871655,-0.7451832624,-0.7411025692 H,0,-5.1722021892,-0.8032371253,-1.8312312787 H,0,-5.607364808,-1.7960311373,1.0747339323 H,0,-3.7482450441,0.0813568976,1.4457479952 H,0,-4.0896006981,1.8449494545,1.2674597131 H,0,-5.5044885473,1.4036016347,-0.7421376298 H,0,-5.7004845269,-2.7974546473,-0.4242508848 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0811 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0801 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3334 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0811 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4708 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0938 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0938 calculate D2E/DX2 analytically ! ! A1 A(4,1,6) 123.4616 calculate D2E/DX2 analytically ! ! A2 A(4,1,10) 123.2596 calculate D2E/DX2 analytically ! ! A3 A(6,1,10) 113.2776 calculate D2E/DX2 analytically ! ! A4 A(3,2,7) 123.4632 calculate D2E/DX2 analytically ! ! A5 A(3,2,8) 123.256 calculate D2E/DX2 analytically ! ! A6 A(7,2,8) 113.2794 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.147 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 121.4754 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 114.3725 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 124.1476 calculate D2E/DX2 analytically ! ! A11 A(1,4,5) 121.4793 calculate D2E/DX2 analytically ! ! A12 A(3,4,5) 114.3682 calculate D2E/DX2 analytically ! ! D1 D(6,1,4,3) -0.2863 calculate D2E/DX2 analytically ! ! D2 D(6,1,4,5) -179.4404 calculate D2E/DX2 analytically ! ! D3 D(10,1,4,3) 179.2875 calculate D2E/DX2 analytically ! ! D4 D(10,1,4,5) 0.1334 calculate D2E/DX2 analytically ! ! D5 D(7,2,3,4) -0.2922 calculate D2E/DX2 analytically ! ! D6 D(7,2,3,9) -179.4282 calculate D2E/DX2 analytically ! ! D7 D(8,2,3,4) 179.2491 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,9) 0.113 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,1) 44.6037 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,5) -136.1883 calculate D2E/DX2 analytically ! ! D11 D(9,3,4,1) -136.2053 calculate D2E/DX2 analytically ! ! D12 D(9,3,4,5) 43.0028 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.523995 -1.818679 -0.002951 2 6 0 -4.257485 0.850201 0.881482 3 6 0 -5.010977 0.598959 -0.189595 4 6 0 -5.239872 -0.745183 -0.741103 5 1 0 -5.172202 -0.803237 -1.831231 6 1 0 -5.607365 -1.796031 1.074734 7 1 0 -3.748245 0.081357 1.445748 8 1 0 -4.089601 1.844949 1.267460 9 1 0 -5.504489 1.403602 -0.742138 10 1 0 -5.700485 -2.797455 -0.424251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083697 0.000000 3 C 2.478507 1.333446 0.000000 4 C 1.333412 2.478531 1.470807 0.000000 5 H 2.120729 3.305961 2.164975 1.093769 0.000000 6 H 1.081142 2.976922 2.773118 2.129928 3.101554 7 H 2.976937 1.081130 2.129965 2.773163 3.680863 8 H 4.134441 1.080134 2.127072 3.473648 4.217440 9 H 3.306035 2.120710 1.093758 2.165017 2.483279 10 H 1.080113 4.134317 3.473631 2.127058 2.497114 6 7 8 9 10 6 H 0.000000 7 H 2.668064 0.000000 8 H 3.949366 1.805151 0.000000 9 H 3.680931 3.101543 2.497034 0.000000 10 H 1.805125 3.949138 5.196994 4.217623 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 -1.538465 -0.477782 0.102268 2 6 0 1.538443 -0.477846 -0.102233 3 6 0 0.719440 0.543172 0.152396 4 6 0 -0.719452 0.543189 -0.152335 5 1 0 -1.085250 1.470134 -0.603217 6 1 0 -1.213320 -1.404350 0.554618 7 1 0 1.213283 -1.404431 -0.554508 8 1 0 2.595901 -0.457866 0.117021 9 1 0 1.085386 1.470170 0.603023 10 1 0 -2.595798 -0.458056 -0.117512 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5154512 5.5942261 4.6170954 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6102196847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522671263E-01 A.U. after 2 cycles NFock= 1 Conv=0.60D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.76D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.85D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54481 -0.53671 -0.47185 -0.43498 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331130 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.331125 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112718 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112715 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858772 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846218 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846221 0.000000 0.000000 0.000000 8 H 0.000000 0.851162 0.000000 0.000000 9 H 0.000000 0.000000 0.858777 0.000000 10 H 0.000000 0.000000 0.000000 0.851161 Mulliken charges: 1 1 C -0.331130 2 C -0.331125 3 C -0.112718 4 C -0.112715 5 H 0.141228 6 H 0.153782 7 H 0.153779 8 H 0.148838 9 H 0.141223 10 H 0.148839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028509 2 C -0.028508 3 C 0.028505 4 C 0.028513 APT charges: 1 1 C -0.427460 2 C -0.427442 3 C -0.085382 4 C -0.085359 5 H 0.149126 6 H 0.168161 7 H 0.168154 8 H 0.195528 9 H 0.149125 10 H 0.195532 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063767 2 C -0.063759 3 C 0.063743 4 C 0.063766 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.1429 Z= -0.0006 Tot= 0.1429 N-N= 7.061021968474D+01 E-N=-1.143409316467D+02 KE=-1.311228754833D+01 Exact polarizability: 50.209 0.000 36.601 -3.211 -0.001 11.229 Approx polarizability: 30.372 0.000 29.166 -1.598 -0.001 7.189 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.8647 -0.2909 -0.1076 0.5674 1.9655 4.2252 Low frequencies --- 77.9521 281.9635 431.3635 Diagonal vibrational polarizability: 1.8279419 2.9974744 5.6199888 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 77.9519 281.9635 431.3635 Red. masses -- 1.6803 2.2349 1.3834 Frc consts -- 0.0060 0.1047 0.1517 IR Inten -- 0.2000 0.7308 7.4274 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 -0.08 0.20 -0.05 0.02 -0.04 -0.02 -0.04 2 6 -0.07 -0.06 0.08 -0.20 -0.05 -0.02 -0.04 0.02 -0.04 3 6 0.02 0.06 -0.11 -0.02 0.08 0.08 0.05 0.07 0.07 4 6 -0.02 0.06 0.11 0.02 0.08 -0.08 0.05 -0.07 0.07 5 1 -0.15 0.17 0.44 -0.03 -0.04 -0.24 0.12 -0.16 -0.20 6 1 0.17 -0.18 -0.39 0.38 0.11 0.22 -0.27 0.07 0.29 7 1 -0.17 -0.18 0.39 -0.38 0.11 -0.22 -0.27 -0.07 0.29 8 1 -0.04 -0.05 -0.07 -0.22 -0.35 0.07 0.04 0.02 -0.49 9 1 0.15 0.17 -0.44 0.03 -0.04 0.24 0.12 0.16 -0.20 10 1 0.04 -0.05 0.07 0.22 -0.35 -0.07 0.04 -0.02 -0.49 4 5 6 A A A Frequencies -- 601.7032 675.2169 915.3887 Red. masses -- 1.7108 1.3262 1.5079 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8414 0.5691 5.0040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.02 -0.02 -0.02 0.00 0.12 -0.01 0.03 2 6 -0.05 0.03 0.02 0.02 -0.02 0.01 -0.12 -0.01 -0.03 3 6 0.09 0.14 -0.02 0.03 0.02 -0.11 -0.08 -0.01 -0.02 4 6 0.09 -0.14 -0.02 -0.03 0.02 0.11 0.08 -0.01 0.02 5 1 -0.02 -0.12 0.07 -0.08 -0.01 0.08 -0.02 -0.06 -0.03 6 1 -0.27 -0.24 -0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.02 7 1 -0.27 0.24 -0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 8 1 -0.11 -0.38 0.29 -0.08 -0.17 0.52 -0.14 0.52 0.16 9 1 -0.02 0.12 0.07 0.08 -0.01 -0.08 0.02 -0.06 0.03 10 1 -0.11 0.38 0.29 0.08 -0.17 -0.52 0.14 0.52 -0.16 7 8 9 A A A Frequencies -- 935.3399 972.9650 1038.6962 Red. masses -- 1.1660 1.3853 1.5463 Frc consts -- 0.6010 0.7727 0.9829 IR Inten -- 28.9991 4.7762 38.7174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 0.02 0.02 0.10 -0.03 0.04 2 6 -0.01 0.00 -0.03 -0.01 0.02 -0.02 0.10 0.03 0.04 3 6 -0.01 -0.02 0.07 -0.05 -0.05 0.11 -0.07 -0.08 0.00 4 6 -0.01 0.02 0.07 0.05 -0.05 -0.11 -0.07 0.08 0.00 5 1 0.20 -0.19 -0.54 -0.05 0.26 0.60 -0.19 -0.08 -0.20 6 1 0.15 -0.05 -0.22 0.00 0.10 0.20 -0.34 -0.20 -0.09 7 1 0.15 0.05 -0.22 0.00 0.10 -0.20 -0.34 0.20 -0.09 8 1 -0.06 0.03 0.23 -0.03 -0.02 0.08 0.12 -0.42 -0.20 9 1 0.20 0.19 -0.54 0.05 0.26 -0.60 -0.19 0.08 -0.20 10 1 -0.06 -0.03 0.23 0.03 -0.02 -0.08 0.12 0.42 -0.20 10 11 12 A A A Frequencies -- 1045.1708 1046.8672 1136.8584 Red. masses -- 1.3422 1.3380 1.6115 Frc consts -- 0.8638 0.8639 1.2272 IR Inten -- 18.1058 134.8237 0.0671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.11 -0.03 0.05 0.10 0.02 0.05 -0.02 2 6 0.02 0.04 -0.11 -0.03 -0.05 0.10 -0.02 0.05 0.02 3 6 0.00 -0.01 0.03 0.01 0.02 -0.03 -0.11 -0.06 -0.09 4 6 0.00 -0.01 -0.03 0.01 -0.02 -0.03 0.11 -0.06 0.09 5 1 0.02 0.00 -0.02 0.02 -0.02 -0.04 0.61 0.11 0.00 6 1 0.09 -0.20 -0.46 0.13 -0.17 -0.46 0.27 0.12 0.00 7 1 -0.09 -0.19 0.46 0.13 0.18 -0.46 -0.27 0.12 0.00 8 1 -0.09 -0.18 0.43 0.08 0.21 -0.42 -0.04 -0.04 0.01 9 1 -0.02 0.00 0.02 0.02 0.02 -0.04 -0.61 0.11 0.00 10 1 0.09 -0.18 -0.43 0.08 -0.21 -0.41 0.04 -0.04 -0.01 13 14 15 A A A Frequencies -- 1259.3520 1285.9473 1328.6439 Red. masses -- 1.1426 1.3861 1.0874 Frc consts -- 1.0677 1.3505 1.1309 IR Inten -- 0.3131 0.2126 10.9211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.03 0.02 -0.06 0.02 0.02 0.03 -0.01 2 6 -0.01 -0.05 -0.03 -0.02 -0.06 -0.02 0.02 -0.03 -0.01 3 6 0.04 0.01 0.03 0.09 0.05 0.03 0.03 -0.03 0.00 4 6 0.04 -0.01 0.03 -0.09 0.05 -0.03 0.03 0.03 0.00 5 1 -0.60 -0.28 -0.03 0.50 0.29 0.01 -0.14 -0.04 -0.02 6 1 0.19 0.12 -0.01 -0.33 -0.16 0.02 -0.46 -0.15 -0.04 7 1 0.19 -0.12 -0.01 0.33 -0.16 -0.02 -0.46 0.15 -0.04 8 1 0.00 -0.05 -0.02 0.01 -0.08 -0.03 -0.03 0.46 0.18 9 1 -0.60 0.28 -0.03 -0.50 0.29 -0.01 -0.14 0.04 -0.02 10 1 0.00 0.05 -0.02 -0.01 -0.08 0.03 -0.03 -0.46 0.18 16 17 18 A A A Frequencies -- 1350.5078 1778.4191 1789.4348 Red. masses -- 1.2724 8.4040 9.0928 Frc consts -- 1.3673 15.6604 17.1546 IR Inten -- 24.4777 2.3362 0.9390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 0.24 0.30 -0.07 0.24 0.29 -0.07 2 6 0.03 -0.06 -0.02 0.24 -0.30 -0.07 -0.24 0.28 0.07 3 6 0.08 0.00 0.02 -0.27 0.33 0.07 0.37 -0.28 -0.05 4 6 -0.08 0.00 -0.02 -0.26 -0.33 0.07 -0.38 -0.29 0.05 5 1 0.09 0.06 0.00 0.23 -0.06 0.10 -0.01 -0.20 0.09 6 1 0.42 0.12 0.04 -0.11 0.16 -0.10 -0.11 0.18 -0.08 7 1 -0.42 0.12 -0.04 -0.11 -0.16 -0.10 0.10 0.18 0.08 8 1 -0.02 0.49 0.20 0.20 0.03 0.08 -0.19 0.01 -0.02 9 1 -0.09 0.06 0.00 0.23 0.06 0.10 0.01 -0.20 -0.09 10 1 0.02 0.49 -0.20 0.20 -0.03 0.08 0.19 0.01 0.02 19 20 21 A A A Frequencies -- 2721.5643 2723.6020 2746.5557 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7145 4.7345 4.8128 IR Inten -- 34.3977 0.0509 73.6296 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 0.04 -0.03 0.02 0.03 -0.02 0.01 2 6 0.04 0.03 0.02 -0.04 -0.03 -0.02 0.03 0.02 0.01 3 6 -0.01 -0.02 -0.01 0.00 0.02 0.01 0.02 0.04 0.02 4 6 -0.01 0.02 -0.01 0.00 0.02 -0.01 0.02 -0.04 0.02 5 1 0.13 -0.33 0.16 0.12 -0.29 0.14 -0.19 0.50 -0.24 6 1 -0.11 0.38 -0.18 -0.11 0.39 -0.18 -0.05 0.21 -0.10 7 1 -0.11 -0.38 -0.18 0.11 0.39 0.18 -0.05 -0.21 -0.10 8 1 -0.39 0.02 -0.07 0.42 -0.02 0.08 -0.29 0.01 -0.05 9 1 0.13 0.33 0.16 -0.12 -0.29 -0.14 -0.19 -0.50 -0.24 10 1 -0.39 -0.02 -0.07 -0.42 -0.02 -0.08 -0.29 -0.01 -0.05 22 23 24 A A A Frequencies -- 2752.6279 2784.5545 2790.5895 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8195 4.8380 IR Inten -- 128.3385 140.9117 74.7615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 -0.03 -0.04 0.01 0.03 0.04 -0.01 2 6 0.03 0.02 0.01 -0.03 0.04 0.01 -0.03 0.03 0.01 3 6 0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.20 -0.53 0.26 -0.01 0.04 -0.02 0.00 -0.02 0.01 6 1 0.05 -0.20 0.09 -0.15 0.42 -0.21 0.15 -0.43 0.21 7 1 -0.05 -0.20 -0.09 -0.15 -0.43 -0.21 -0.15 -0.43 -0.21 8 1 -0.24 0.01 -0.05 0.49 0.01 0.10 0.49 0.01 0.10 9 1 -0.20 -0.53 -0.26 -0.01 -0.04 -0.02 0.00 -0.02 -0.01 10 1 0.24 0.01 0.04 0.49 -0.01 0.10 -0.49 0.01 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.88117 322.60784 390.88238 X 0.99998 0.00001 0.00660 Y -0.00001 1.00000 -0.00001 Z -0.00660 0.00001 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03258 0.26848 0.22159 Rotational constants (GHZ): 21.51545 5.59423 4.61710 Zero-point vibrational energy 206184.1 (Joules/Mol) 49.27917 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.16 405.68 620.64 865.72 971.49 (Kelvin) 1317.04 1345.74 1399.88 1494.45 1503.77 1506.21 1635.68 1811.92 1850.19 1911.62 1943.08 2558.75 2574.59 3915.72 3918.65 3951.68 3960.41 4006.35 4015.03 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051314 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 69.620 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.862 Vibration 1 0.599 1.964 3.942 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249676D-23 -23.602623 -54.347048 Total V=0 0.330536D+13 12.519219 28.826568 Vib (Bot) 0.434236D-35 -35.362274 -81.424646 Vib (Bot) 1 0.264276D+01 0.422058 0.971824 Vib (Bot) 2 0.681159D+00 -0.166751 -0.383959 Vib (Bot) 3 0.403496D+00 -0.394161 -0.907590 Vib (Bot) 4 0.247727D+00 -0.606027 -1.395428 Vib (V=0) 0.574868D+01 0.759568 1.748970 Vib (V=0) 1 0.318964D+01 0.503742 1.159909 Vib (V=0) 2 0.134497D+01 0.128713 0.296373 Vib (V=0) 3 0.114250D+01 0.057857 0.133221 Vib (V=0) 4 0.105800D+01 0.024487 0.056384 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368162D+05 4.566039 10.513694 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027162 -0.000020740 0.000013619 2 6 -0.000010939 0.000005651 -0.000021819 3 6 0.000055394 -0.000007121 -0.000011837 4 6 -0.000037547 0.000039787 0.000001791 5 1 0.000012254 -0.000008720 0.000002180 6 1 -0.000003589 0.000000314 -0.000000971 7 1 -0.000005791 -0.000001877 0.000004932 8 1 -0.000007109 -0.000008787 0.000003500 9 1 -0.000017429 0.000001038 0.000011273 10 1 -0.000012406 0.000000456 -0.000002670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055394 RMS 0.000017584 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025167 RMS 0.000009026 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01926 0.02098 0.02549 0.02713 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10540 0.10952 0.11245 0.13355 0.14013 Eigenvalues --- 0.26893 0.26927 0.27510 0.27646 0.28096 Eigenvalues --- 0.28164 0.42683 0.77717 0.78880 Angle between quadratic step and forces= 43.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017946 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51978 0.00002 0.00000 0.00003 0.00003 2.51982 R2 2.04306 0.00000 0.00000 -0.00001 -0.00001 2.04305 R3 2.04112 0.00000 0.00000 0.00001 0.00001 2.04113 R4 2.51985 -0.00003 0.00000 -0.00003 -0.00003 2.51982 R5 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R6 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R7 2.77942 -0.00001 0.00000 -0.00004 -0.00004 2.77938 R8 2.06690 0.00000 0.00000 0.00002 0.00002 2.06692 R9 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 A1 2.15481 0.00000 0.00000 0.00002 0.00002 2.15483 A2 2.15129 0.00000 0.00000 -0.00003 -0.00003 2.15126 A3 1.97707 0.00000 0.00000 0.00001 0.00001 1.97708 A4 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A5 2.15122 0.00000 0.00000 0.00004 0.00004 2.15126 A6 1.97710 0.00000 0.00000 -0.00002 -0.00002 1.97708 A7 2.16677 0.00000 0.00000 0.00002 0.00002 2.16680 A8 2.12015 0.00000 0.00000 -0.00001 -0.00001 2.12013 A9 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 A10 2.16678 0.00000 0.00000 0.00001 0.00001 2.16680 A11 2.12021 -0.00001 0.00000 -0.00008 -0.00008 2.12013 A12 1.99610 0.00001 0.00000 0.00007 0.00007 1.99617 D1 -0.00500 0.00001 0.00000 0.00016 0.00016 -0.00484 D2 -3.13183 0.00000 0.00000 -0.00021 -0.00021 -3.13203 D3 3.12916 -0.00001 0.00000 -0.00023 -0.00023 3.12893 D4 0.00233 -0.00002 0.00000 -0.00059 -0.00059 0.00174 D5 -0.00510 0.00000 0.00000 0.00026 0.00026 -0.00484 D6 -3.13161 -0.00002 0.00000 -0.00042 -0.00042 -3.13203 D7 3.12849 0.00002 0.00000 0.00044 0.00044 3.12893 D8 0.00197 0.00000 0.00000 -0.00024 -0.00024 0.00174 D9 0.77848 -0.00001 0.00000 -0.00050 -0.00050 0.77798 D10 -2.37693 -0.00001 0.00000 -0.00016 -0.00016 -2.37710 D11 -2.37723 0.00000 0.00000 0.00013 0.00013 -2.37710 D12 0.75054 0.00001 0.00000 0.00047 0.00047 0.75101 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000483 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-2.296024D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0811 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0801 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3334 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0811 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0801 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4708 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0938 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0938 -DE/DX = 0.0 ! ! A1 A(4,1,6) 123.4616 -DE/DX = 0.0 ! ! A2 A(4,1,10) 123.2596 -DE/DX = 0.0 ! ! A3 A(6,1,10) 113.2776 -DE/DX = 0.0 ! ! A4 A(3,2,7) 123.4632 -DE/DX = 0.0 ! ! A5 A(3,2,8) 123.256 -DE/DX = 0.0 ! ! A6 A(7,2,8) 113.2794 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.147 -DE/DX = 0.0 ! ! A8 A(2,3,9) 121.4754 -DE/DX = 0.0 ! ! A9 A(4,3,9) 114.3725 -DE/DX = 0.0 ! ! A10 A(1,4,3) 124.1476 -DE/DX = 0.0 ! ! A11 A(1,4,5) 121.4793 -DE/DX = 0.0 ! ! A12 A(3,4,5) 114.3682 -DE/DX = 0.0 ! ! D1 D(6,1,4,3) -0.2863 -DE/DX = 0.0 ! ! D2 D(6,1,4,5) -179.4404 -DE/DX = 0.0 ! ! D3 D(10,1,4,3) 179.2875 -DE/DX = 0.0 ! ! D4 D(10,1,4,5) 0.1334 -DE/DX = 0.0 ! ! D5 D(7,2,3,4) -0.2922 -DE/DX = 0.0 ! ! D6 D(7,2,3,9) -179.4282 -DE/DX = 0.0 ! ! D7 D(8,2,3,4) 179.2491 -DE/DX = 0.0 ! ! D8 D(8,2,3,9) 0.113 -DE/DX = 0.0 ! ! D9 D(2,3,4,1) 44.6037 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) -136.1883 -DE/DX = 0.0 ! ! D11 D(9,3,4,1) -136.2053 -DE/DX = 0.0 ! ! 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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 9.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Fri Oct 27 17:49:05 2017.