Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/pah111/Documents/Physical computational/Gau-756.inp" -scrdir="/Users/pah111/Documents/Physical computational/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 780. 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: EM64M-G09RevD.01 24-Apr-2013 24-Oct-2013 ****************************************** %chk=cis_butadiene_321G.chk ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=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=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- cis-butadiene 3-21G ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.30127 1.71395 1.26035 H -0.33541 2.17437 1.26442 C -2.15752 1.92637 2.28908 H -3.12339 1.46594 2.28501 H -1.86772 2.55452 3.10537 C -1.71837 0.80988 0.0855 H -1.04231 0.64215 -0.72673 C -2.94168 0.22673 0.08034 H -3.23148 -0.40142 -0.73595 H -3.61773 0.39445 0.89257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A8 A(1,6,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.0 estimate D2E/DX2 ! ! A11 A(6,8,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,8,10) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -0.0001 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 179.9999 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -0.0001 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -179.9999 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -180.0 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 0.0002 estimate D2E/DX2 ! ! D9 D(1,6,8,9) 179.9998 estimate D2E/DX2 ! ! D10 D(1,6,8,10) -0.0002 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -0.0001 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301269 1.713946 1.260353 2 1 0 -0.335407 2.174374 1.264420 3 6 0 -2.157524 1.926373 2.289075 4 1 0 -3.123386 1.465944 2.285008 5 1 0 -1.867719 2.554523 3.105372 6 6 0 -1.718371 0.809877 0.085497 7 1 0 -1.042314 0.642155 -0.726732 8 6 0 -2.941677 0.226727 0.080345 9 1 0 -3.231482 -0.401422 -0.735953 10 1 0 -3.617734 0.394449 0.892574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.105120 0.000000 4 H 2.105120 3.052261 1.070000 0.000000 5 H 2.105120 2.425200 1.070000 1.853294 0.000000 6 C 1.540000 2.272510 2.509019 2.691159 3.490808 7 H 2.272510 2.610000 3.462370 3.752342 4.361590 8 C 2.509019 3.462370 2.895200 2.535590 3.965200 9 H 3.490808 4.361590 3.965200 3.553160 5.035200 10 H 2.691159 3.752342 2.535590 1.825200 3.553160 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.105120 0.000000 9 H 2.105120 2.425200 1.070000 0.000000 10 H 2.105120 3.052261 1.070000 1.853294 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770000 0.625940 0.000001 2 1 0 1.305000 1.552587 0.000001 3 6 0 1.447600 -0.547698 0.000000 4 1 0 0.912600 -1.474345 -0.000001 5 1 0 2.517600 -0.547698 -0.000001 6 6 0 -0.770000 0.625940 -0.000001 7 1 0 -1.305000 1.552587 -0.000001 8 6 0 -1.447600 -0.547698 0.000000 9 1 0 -2.517600 -0.547698 0.000002 10 1 0 -0.912600 -1.474345 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204518 6.1325016 4.6432668 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.7915165684 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 6.95D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1587368. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.126204586 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.13402 -10.13312 -10.11622 -10.11602 -0.79937 Alpha occ. eigenvalues -- -0.72522 -0.61403 -0.53276 -0.50148 -0.43956 Alpha occ. eigenvalues -- -0.41837 -0.36999 -0.35339 -0.31473 -0.22752 Alpha virt. eigenvalues -- -0.02647 0.08561 0.13107 0.13159 0.18091 Alpha virt. eigenvalues -- 0.19798 0.23994 0.24281 0.31593 0.37419 Alpha virt. eigenvalues -- 0.46334 0.63729 0.70615 0.70736 0.71212 Alpha virt. eigenvalues -- 0.78109 0.80183 0.81471 0.82411 0.85044 Alpha virt. eigenvalues -- 0.88409 1.00553 1.03377 1.09187 1.12138 Alpha virt. eigenvalues -- 1.13897 1.25025 1.34531 1.42646 1.45028 Alpha virt. eigenvalues -- 1.56454 1.69758 1.95999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.118488 0.387481 0.548856 -0.050389 -0.044929 0.353965 2 H 0.387481 0.502979 -0.046416 0.003223 -0.003997 -0.034127 3 C 0.548856 -0.046416 5.196399 0.379918 0.381636 -0.075265 4 H -0.050389 0.003223 0.379918 0.498852 -0.026446 -0.007693 5 H -0.044929 -0.003997 0.381636 -0.026446 0.498447 0.003406 6 C 0.353965 -0.034127 -0.075265 -0.007693 0.003406 5.118488 7 H -0.034127 -0.001246 0.002597 0.000085 -0.000045 0.387481 8 C -0.075265 0.002597 -0.018174 0.001861 0.000135 0.548856 9 H 0.003406 -0.000045 0.000135 -0.000082 -0.000001 -0.044929 10 H -0.007693 0.000085 0.001861 0.010674 -0.000082 -0.050389 7 8 9 10 1 C -0.034127 -0.075265 0.003406 -0.007693 2 H -0.001246 0.002597 -0.000045 0.000085 3 C 0.002597 -0.018174 0.000135 0.001861 4 H 0.000085 0.001861 -0.000082 0.010674 5 H -0.000045 0.000135 -0.000001 -0.000082 6 C 0.387481 0.548856 -0.044929 -0.050389 7 H 0.502979 -0.046416 -0.003997 0.003223 8 C -0.046416 5.196399 0.381636 0.379918 9 H -0.003997 0.381636 0.498447 -0.026446 10 H 0.003223 0.379918 -0.026446 0.498852 Mulliken charges: 1 1 C -0.199792 2 H 0.189464 3 C -0.371547 4 H 0.189998 5 H 0.191877 6 C -0.199792 7 H 0.189464 8 C -0.371547 9 H 0.191877 10 H 0.189998 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010328 3 C 0.010328 6 C -0.010328 8 C 0.010328 Electronic spatial extent (au): = 297.8264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0873 Z= 0.0000 Tot= 0.0873 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6061 YY= -22.3256 ZZ= -28.6559 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9231 YY= 2.2036 ZZ= -4.1267 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8333 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.5405 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0170 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -238.4458 YYYY= -99.2145 ZZZZ= -29.5447 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.2030 XXZZ= -55.3068 YYZZ= -24.1970 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.047915165684D+02 E-N=-5.680192242672D+02 KE= 1.536285328462D+02 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 -0.034269717 -0.019507655 -0.005418847 2 1 0.010081562 0.002558558 -0.003695843 3 6 0.028467991 0.000403209 -0.021783234 4 1 -0.008254137 0.000304509 0.007016943 5 1 -0.001155458 0.005122313 0.009431812 6 6 -0.020799199 0.009690527 0.032524046 7 1 0.009316142 0.000899492 -0.005851825 8 6 0.033165115 0.010584082 -0.008552851 9 1 -0.006512531 -0.006489311 -0.005657579 10 1 -0.010039767 -0.003565724 0.001987381 ------------------------------------------------------------------- Cartesian Forces: Max 0.034269717 RMS 0.014663473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031698743 RMS 0.011909480 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-1.78837446D-02 EMin= 2.36824096D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.18237386 RMS(Int)= 0.00974883 Iteration 2 RMS(Cart)= 0.01530309 RMS(Int)= 0.00007154 Iteration 3 RMS(Cart)= 0.00015430 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01019 0.00000 0.02611 0.02611 2.04812 R2 2.56096 -0.01518 0.00000 -0.02724 -0.02724 2.53372 R3 2.91018 -0.01894 0.00000 -0.06249 -0.06249 2.84768 R4 2.02201 0.00729 0.00000 0.01869 0.01869 2.04070 R5 2.02201 0.00989 0.00000 0.02535 0.02535 2.04735 R6 2.02201 0.01019 0.00000 0.02611 0.02611 2.04812 R7 2.56096 -0.01518 0.00000 -0.02724 -0.02724 2.53372 R8 2.02201 0.00989 0.00000 0.02535 0.02535 2.04735 R9 2.02201 0.00729 0.00000 0.01869 0.01869 2.04070 A1 2.09440 -0.01155 0.00000 -0.04247 -0.04247 2.05192 A2 2.09440 -0.02015 0.00000 -0.09078 -0.09078 2.00361 A3 2.09440 0.03170 0.00000 0.13325 0.13325 2.22765 A4 2.09440 0.00789 0.00000 0.04436 0.04436 2.13875 A5 2.09440 0.00043 0.00000 0.00242 0.00242 2.09681 A6 2.09440 -0.00832 0.00000 -0.04677 -0.04677 2.04762 A7 2.09440 -0.02015 0.00000 -0.09078 -0.09078 2.00361 A8 2.09440 0.03170 0.00000 0.13325 0.13325 2.22765 A9 2.09440 -0.01155 0.00000 -0.04247 -0.04247 2.05192 A10 2.09440 0.00043 0.00000 0.00242 0.00242 2.09681 A11 2.09440 0.00789 0.00000 0.04436 0.04436 2.13875 A12 2.09440 -0.00832 0.00000 -0.04677 -0.04677 2.04762 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.031699 0.000450 NO RMS Force 0.011909 0.000300 NO Maximum Displacement 0.477627 0.001800 NO RMS Displacement 0.191051 0.001200 NO Predicted change in Energy=-9.591602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384571 1.690186 1.286536 2 1 0 -0.389789 2.112445 1.204300 3 6 0 -2.103516 2.003123 2.374146 4 1 0 -3.102735 1.627682 2.537757 5 1 0 -1.687363 2.656036 3.131975 6 6 0 -1.792717 0.805533 0.136908 7 1 0 -1.044179 0.694057 -0.638927 8 6 0 -2.955155 0.157202 -0.024675 9 1 0 -3.120862 -0.451063 -0.905775 10 1 0 -3.755996 0.211746 0.697713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083816 0.000000 3 C 1.340786 2.077824 0.000000 4 H 2.126393 3.061566 1.079891 0.000000 5 H 2.104802 2.386445 1.083413 1.847670 0.000000 6 C 1.506930 2.194436 2.556570 2.855898 3.522199 7 H 2.194436 2.416100 3.451733 3.898799 4.299157 8 C 2.556570 3.451733 3.144369 2.958065 4.220889 9 H 3.522199 4.299157 4.220889 4.022366 5.292675 10 H 2.855898 3.898799 2.958065 2.411926 4.022366 6 7 8 9 10 6 C 0.000000 7 H 1.083816 0.000000 8 C 1.340786 2.077824 0.000000 9 H 2.104802 2.386445 1.083413 0.000000 10 H 2.126393 3.061565 1.079891 1.847670 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753465 0.559001 0.000000 2 1 0 1.208050 1.542876 0.000001 3 6 0 1.572185 -0.502792 0.000000 4 1 0 1.205963 -1.518688 -0.000001 5 1 0 2.646338 -0.361447 0.000000 6 6 0 -0.753465 0.559001 0.000000 7 1 0 -1.208050 1.542876 -0.000001 8 6 0 -1.572185 -0.502792 0.000000 9 1 0 -2.646338 -0.361447 0.000000 10 1 0 -1.205963 -1.518688 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7190520 5.4379111 4.3490236 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.7724340323 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 7.41D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "cis_butadiene_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1587368. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.133976478 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0099 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 -0.007934406 -0.008906094 -0.008556282 2 1 0.002664428 -0.000020790 -0.002136133 3 6 0.004809858 -0.001753646 -0.006710841 4 1 -0.003518891 -0.001051853 0.001025855 5 1 -0.001285413 0.000321729 0.001549029 6 6 -0.000402260 0.007419912 0.012659635 7 1 0.003162888 0.001059636 -0.000732111 8 6 0.007435146 0.003936552 0.000683796 9 1 -0.001839272 -0.000878775 -0.000011037 10 1 -0.003092078 -0.000126672 0.002228088 ------------------------------------------------------------------- Cartesian Forces: Max 0.012659635 RMS 0.004597738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019437020 RMS 0.004137966 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= -7.77D-03 DEPred=-9.59D-03 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 5.0454D-01 8.0867D-01 Trust test= 8.10D-01 RLast= 2.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01488 0.01488 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14866 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16157 0.22000 0.22060 Eigenvalues --- 0.33258 0.36486 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37856 0.53017 0.53930 RFO step: Lambda=-2.07642279D-03 EMin= 2.36824096D-03 Quartic linear search produced a step of 0.00531. Iteration 1 RMS(Cart)= 0.03304464 RMS(Int)= 0.00012567 Iteration 2 RMS(Cart)= 0.00013032 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04812 0.00260 0.00014 0.00992 0.01006 2.05818 R2 2.53372 -0.00394 -0.00014 -0.01038 -0.01052 2.52319 R3 2.84768 -0.01944 -0.00033 -0.07504 -0.07537 2.77232 R4 2.04070 0.00378 0.00010 0.01225 0.01235 2.05304 R5 2.04735 0.00078 0.00013 0.00497 0.00510 2.05245 R6 2.04812 0.00260 0.00014 0.00992 0.01006 2.05818 R7 2.53372 -0.00394 -0.00014 -0.01038 -0.01052 2.52319 R8 2.04735 0.00078 0.00013 0.00497 0.00510 2.05245 R9 2.04070 0.00378 0.00010 0.01225 0.01235 2.05304 A1 2.05192 0.00479 -0.00023 0.02068 0.02045 2.07238 A2 2.00361 0.00026 -0.00048 -0.01292 -0.01340 1.99021 A3 2.22765 -0.00505 0.00071 -0.00776 -0.00705 2.22060 A4 2.13875 -0.00057 0.00024 0.00150 0.00173 2.14048 A5 2.09681 0.00221 0.00001 0.01398 0.01400 2.11081 A6 2.04762 -0.00164 -0.00025 -0.01548 -0.01573 2.03189 A7 2.00361 0.00026 -0.00048 -0.01292 -0.01340 1.99021 A8 2.22765 -0.00505 0.00071 -0.00776 -0.00705 2.22060 A9 2.05192 0.00479 -0.00023 0.02068 0.02045 2.07238 A10 2.09681 0.00221 0.00001 0.01398 0.01400 2.11081 A11 2.13875 -0.00057 0.00024 0.00150 0.00173 2.14048 A12 2.04762 -0.00164 -0.00025 -0.01548 -0.01573 2.03189 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.019437 0.000450 NO RMS Force 0.004138 0.000300 NO Maximum Displacement 0.056875 0.001800 NO RMS Displacement 0.033113 0.001200 NO Predicted change in Energy=-1.043899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386502 1.679098 1.269615 2 1 0 -0.385086 2.096581 1.174203 3 6 0 -2.109556 1.985442 2.349499 4 1 0 -3.114542 1.604852 2.509095 5 1 0 -1.711730 2.638007 3.121206 6 6 0 -1.783845 0.817859 0.150413 7 1 0 -1.022684 0.714591 -0.621725 8 6 0 -2.944501 0.175705 -0.002299 9 1 0 -3.131471 -0.439270 -0.877790 10 1 0 -3.746965 0.234081 0.727742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089141 0.000000 3 C 1.335217 2.089848 0.000000 4 H 2.127897 3.077931 1.086424 0.000000 5 H 2.110372 2.417425 1.086111 1.846610 0.000000 6 C 1.467047 2.154020 2.511039 2.820193 3.484788 7 H 2.154020 2.354100 3.409476 3.869169 4.264252 8 C 2.511039 3.409476 3.082732 2.894559 4.164005 9 H 3.484788 4.264252 4.164005 3.955972 5.241876 10 H 2.820193 3.869169 2.894559 2.334992 3.955972 6 7 8 9 10 6 C 0.000000 7 H 1.089141 0.000000 8 C 1.335217 2.089848 0.000000 9 H 2.110372 2.417425 1.086111 0.000000 10 H 2.127897 3.077931 1.086424 1.846610 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733523 0.560745 0.000000 2 1 0 1.177050 1.555487 0.000001 3 6 0 1.541366 -0.502361 0.000000 4 1 0 1.167496 -1.522429 -0.000001 5 1 0 2.620938 -0.383361 0.000000 6 6 0 -0.733523 0.560745 0.000000 7 1 0 -1.177050 1.555487 -0.000001 8 6 0 -1.541366 -0.502361 0.000000 9 1 0 -2.620938 -0.383361 0.000000 10 1 0 -1.167496 -1.522429 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5611503 5.6581414 4.4819695 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.7273085600 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 6.83D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "cis_butadiene_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1587368. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.134773596 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0094 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 0.003498062 0.001570977 -0.000145957 2 1 -0.000856936 0.000436882 0.001402632 3 6 -0.000803542 0.001718942 0.003493109 4 1 0.000584001 0.000088680 -0.000313112 5 1 -0.000969375 -0.000667787 -0.000346204 6 6 0.002545614 -0.000493571 -0.002828772 7 1 -0.001449786 -0.000848104 -0.000267249 8 6 -0.002675821 -0.002339202 -0.001780555 9 1 -0.000471732 0.000410881 0.001055524 10 1 0.000599514 0.000122299 -0.000269417 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498062 RMS 0.001535643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005361793 RMS 0.001468785 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.97D-04 DEPred=-1.04D-03 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 9.30D-02 DXNew= 8.4853D-01 2.7900D-01 Trust test= 7.64D-01 RLast= 9.30D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01509 0.01509 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14750 0.16000 0.16000 Eigenvalues --- 0.16000 0.16142 0.16797 0.22000 0.25964 Eigenvalues --- 0.34406 0.36551 0.37230 0.37230 0.37230 Eigenvalues --- 0.37253 0.37521 0.53930 0.55750 RFO step: Lambda=-9.90742352D-05 EMin= 2.36824096D-03 Quartic linear search produced a step of -0.19734. Iteration 1 RMS(Cart)= 0.01037591 RMS(Int)= 0.00004781 Iteration 2 RMS(Cart)= 0.00005537 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05818 -0.00074 -0.00199 0.00011 -0.00187 2.05631 R2 2.52319 0.00320 0.00208 0.00285 0.00493 2.52812 R3 2.77232 0.00536 0.01487 0.00021 0.01508 2.78740 R4 2.05304 -0.00062 -0.00244 0.00089 -0.00154 2.05150 R5 2.05245 -0.00100 -0.00101 -0.00136 -0.00236 2.05009 R6 2.05818 -0.00074 -0.00199 0.00011 -0.00187 2.05631 R7 2.52319 0.00320 0.00208 0.00285 0.00493 2.52812 R8 2.05245 -0.00100 -0.00101 -0.00136 -0.00236 2.05009 R9 2.05304 -0.00062 -0.00244 0.00089 -0.00154 2.05150 A1 2.07238 -0.00100 -0.00404 -0.00078 -0.00482 2.06756 A2 1.99021 0.00215 0.00264 0.00750 0.01014 2.00035 A3 2.22060 -0.00116 0.00139 -0.00672 -0.00532 2.21527 A4 2.14048 -0.00084 -0.00034 -0.00397 -0.00431 2.13617 A5 2.11081 0.00114 -0.00276 0.00830 0.00554 2.11635 A6 2.03189 -0.00031 0.00310 -0.00433 -0.00123 2.03067 A7 1.99021 0.00215 0.00264 0.00750 0.01014 2.00035 A8 2.22060 -0.00116 0.00139 -0.00672 -0.00532 2.21527 A9 2.07238 -0.00100 -0.00404 -0.00078 -0.00482 2.06756 A10 2.11081 0.00114 -0.00276 0.00830 0.00554 2.11635 A11 2.14048 -0.00084 -0.00034 -0.00397 -0.00431 2.13617 A12 2.03189 -0.00031 0.00310 -0.00433 -0.00123 2.03067 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.005362 0.000450 NO RMS Force 0.001469 0.000300 NO Maximum Displacement 0.020451 0.001800 NO RMS Displacement 0.010367 0.001200 NO Predicted change in Energy=-1.072895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.379750 1.682452 1.269867 2 1 0 -0.380549 2.104741 1.184197 3 6 0 -2.109560 1.985380 2.349398 4 1 0 -3.113213 1.599894 2.499801 5 1 0 -1.722245 2.636063 3.126265 6 6 0 -1.779255 0.816527 0.144578 7 1 0 -1.025537 0.706731 -0.632547 8 6 0 -2.944443 0.175778 -0.002225 9 1 0 -3.141915 -0.441062 -0.872533 10 1 0 -3.740415 0.240443 0.733158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088150 0.000000 3 C 1.337824 2.088401 0.000000 4 H 2.127075 3.074596 1.085606 0.000000 5 H 2.114921 2.419521 1.084861 1.844152 0.000000 6 C 1.475027 2.167182 2.517250 2.817833 3.493482 7 H 2.167182 2.381386 3.420825 3.868816 4.282102 8 C 2.517250 3.420825 3.082502 2.883873 4.163439 9 H 3.493482 4.282102 4.163439 3.941950 5.241618 10 H 2.817833 3.868816 2.883873 2.315711 3.941950 6 7 8 9 10 6 C 0.000000 7 H 1.088150 0.000000 8 C 1.337824 2.088401 0.000000 9 H 2.114921 2.419521 1.084861 0.000000 10 H 2.127075 3.074596 1.085606 1.844152 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737514 0.565002 0.000000 2 1 0 1.190693 1.554294 0.000001 3 6 0 1.541251 -0.504474 0.000000 4 1 0 1.157855 -1.520126 -0.000001 5 1 0 2.620809 -0.397333 0.000000 6 6 0 -0.737514 0.565002 0.000000 7 1 0 -1.190693 1.554294 -0.000001 8 6 0 -1.541251 -0.504474 0.000000 9 1 0 -2.620809 -0.397333 0.000000 10 1 0 -1.157855 -1.520126 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4097136 5.6485959 4.4694152 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.5593172278 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 6.92D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "cis_butadiene_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1587368. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.134889812 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0096 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 0.000343520 -0.000007340 -0.000283195 2 1 -0.000253290 0.000033990 0.000256319 3 6 0.000112157 0.000162689 0.000182172 4 1 0.000007411 -0.000034722 -0.000063605 5 1 -0.000216340 -0.000168779 -0.000110113 6 6 0.000412500 0.000142114 -0.000088920 7 1 -0.000332862 -0.000138484 0.000032189 8 6 -0.000031325 -0.000148275 -0.000221962 9 1 -0.000085424 0.000114986 0.000258641 10 1 0.000043653 0.000043821 0.000038474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412500 RMS 0.000181517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000640471 RMS 0.000246350 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.16D-04 DEPred=-1.07D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 8.4853D-01 7.9903D-02 Trust test= 1.08D+00 RLast= 2.66D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01500 0.01500 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14068 0.15881 0.16000 Eigenvalues --- 0.16000 0.16000 0.16150 0.22000 0.23330 Eigenvalues --- 0.35876 0.36524 0.37135 0.37230 0.37230 Eigenvalues --- 0.37230 0.37487 0.53930 0.57715 RFO step: Lambda=-6.80673967D-06 EMin= 2.36824096D-03 Quartic linear search produced a step of 0.14189. Iteration 1 RMS(Cart)= 0.00509426 RMS(Int)= 0.00000877 Iteration 2 RMS(Cart)= 0.00001062 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05631 -0.00024 -0.00027 -0.00047 -0.00073 2.05557 R2 2.52812 0.00005 0.00070 -0.00051 0.00019 2.52831 R3 2.78740 -0.00002 0.00214 -0.00187 0.00027 2.78766 R4 2.05150 0.00000 -0.00022 0.00020 -0.00002 2.05148 R5 2.05009 -0.00026 -0.00034 -0.00046 -0.00079 2.04930 R6 2.05631 -0.00024 -0.00027 -0.00047 -0.00073 2.05557 R7 2.52812 0.00005 0.00070 -0.00051 0.00019 2.52831 R8 2.05009 -0.00026 -0.00034 -0.00046 -0.00079 2.04930 R9 2.05150 0.00000 -0.00022 0.00020 -0.00002 2.05148 A1 2.06756 0.00004 -0.00068 -0.00002 -0.00071 2.06685 A2 2.00035 0.00060 0.00144 0.00218 0.00362 2.00397 A3 2.21527 -0.00064 -0.00076 -0.00215 -0.00291 2.21236 A4 2.13617 -0.00020 -0.00061 -0.00074 -0.00135 2.13482 A5 2.11635 0.00025 0.00079 0.00122 0.00201 2.11836 A6 2.03067 -0.00005 -0.00017 -0.00049 -0.00066 2.03001 A7 2.00035 0.00060 0.00144 0.00218 0.00362 2.00397 A8 2.21527 -0.00064 -0.00076 -0.00215 -0.00291 2.21236 A9 2.06756 0.00004 -0.00068 -0.00002 -0.00071 2.06685 A10 2.11635 0.00025 0.00079 0.00122 0.00201 2.11836 A11 2.13617 -0.00020 -0.00061 -0.00074 -0.00135 2.13482 A12 2.03067 -0.00005 -0.00017 -0.00049 -0.00066 2.03001 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000640 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.012037 0.001800 NO RMS Displacement 0.005096 0.001200 NO Predicted change in Energy=-5.134321D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.377438 1.682902 1.268793 2 1 0 -0.379083 2.106879 1.186594 3 6 0 -2.110214 1.983654 2.347045 4 1 0 -3.113575 1.595892 2.493432 5 1 0 -1.727615 2.633550 3.126320 6 6 0 -1.776981 0.816894 0.143396 7 1 0 -1.025955 0.704780 -0.635461 8 6 0 -2.943480 0.177558 -0.000023 9 1 0 -3.145721 -0.440185 -0.868072 10 1 0 -3.736820 0.245022 0.737936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087763 0.000000 3 C 1.337924 2.087737 0.000000 4 H 2.126378 3.073496 1.085598 0.000000 5 H 2.115837 2.420425 1.084443 1.843412 0.000000 6 C 1.475168 2.169434 2.515639 2.813536 3.492923 7 H 2.169434 2.388349 3.421473 3.865515 4.285263 8 C 2.515639 3.421473 3.076532 2.873660 4.157433 9 H 3.492923 4.285263 4.157433 3.930185 5.235843 10 H 2.813536 3.865515 2.873660 2.301097 3.930185 6 7 8 9 10 6 C 0.000000 7 H 1.087763 0.000000 8 C 1.337924 2.087737 0.000000 9 H 2.115837 2.420425 1.084443 0.000000 10 H 2.126378 3.073496 1.085598 1.843412 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737584 0.566669 0.000001 2 1 0 1.194175 1.553965 0.000002 3 6 0 1.538266 -0.505221 0.000000 4 1 0 1.150549 -1.519222 -0.000002 5 1 0 2.617921 -0.403432 0.000001 6 6 0 -0.737584 0.566669 -0.000001 7 1 0 -1.194175 1.553965 -0.000002 8 6 0 -1.538266 -0.505221 0.000000 9 1 0 -2.617921 -0.403432 -0.000001 10 1 0 -1.150549 -1.519222 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3506319 5.6654327 4.4773571 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.5950064193 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 6.90D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "cis_butadiene_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1587368. 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(RB3LYP) = -155.134895103 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0096 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 0.000057759 0.000018718 -0.000014420 2 1 -0.000015183 -0.000013067 -0.000009758 3 6 -0.000050663 -0.000023139 0.000001470 4 1 -0.000012312 -0.000002292 0.000005915 5 1 0.000012845 0.000003397 -0.000004489 6 6 0.000049290 0.000000368 -0.000038272 7 1 -0.000004768 0.000009509 0.000019579 8 6 -0.000036479 0.000007603 0.000041422 9 1 0.000011738 0.000000985 -0.000007611 10 1 -0.000012227 -0.000002083 0.000006163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057759 RMS 0.000022926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048524 RMS 0.000019324 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.29D-06 DEPred=-5.13D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.69D-03 DXNew= 8.4853D-01 2.3070D-02 Trust test= 1.03D+00 RLast= 7.69D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01498 0.01498 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14199 0.15923 0.16000 Eigenvalues --- 0.16000 0.16000 0.16185 0.21780 0.22000 Eigenvalues --- 0.35229 0.36710 0.37053 0.37230 0.37230 Eigenvalues --- 0.37230 0.37337 0.53930 0.57387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.37644909D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01913 -0.01913 Iteration 1 RMS(Cart)= 0.00021323 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05557 -0.00002 -0.00001 -0.00004 -0.00006 2.05552 R2 2.52831 0.00002 0.00000 0.00006 0.00006 2.52837 R3 2.78766 -0.00003 0.00001 -0.00003 -0.00002 2.78764 R4 2.05148 0.00001 0.00000 0.00003 0.00003 2.05151 R5 2.04930 0.00000 -0.00002 0.00002 0.00001 2.04931 R6 2.05557 -0.00002 -0.00001 -0.00004 -0.00006 2.05552 R7 2.52831 0.00002 0.00000 0.00006 0.00006 2.52837 R8 2.04930 0.00000 -0.00002 0.00002 0.00001 2.04931 R9 2.05148 0.00001 0.00000 0.00003 0.00003 2.05151 A1 2.06685 0.00004 -0.00001 0.00017 0.00015 2.06701 A2 2.00397 0.00001 0.00007 -0.00002 0.00004 2.00401 A3 2.21236 -0.00005 -0.00006 -0.00014 -0.00020 2.21216 A4 2.13482 0.00002 -0.00003 0.00013 0.00010 2.13492 A5 2.11836 -0.00002 0.00004 -0.00017 -0.00013 2.11823 A6 2.03001 0.00001 -0.00001 0.00004 0.00003 2.03004 A7 2.00397 0.00001 0.00007 -0.00002 0.00004 2.00401 A8 2.21236 -0.00005 -0.00006 -0.00014 -0.00020 2.21216 A9 2.06685 0.00004 -0.00001 0.00017 0.00015 2.06701 A10 2.11836 -0.00002 0.00004 -0.00017 -0.00013 2.11823 A11 2.13482 0.00002 -0.00003 0.00013 0.00010 2.13492 A12 2.03001 0.00001 -0.00001 0.00004 0.00003 2.03004 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000459 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-2.363096D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3379 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4752 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0856 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0844 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0878 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3379 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0844 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.422 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.8189 -DE/DX = 0.0 ! ! A3 A(3,1,6) 126.759 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.3159 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.3732 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.3109 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.8189 -DE/DX = 0.0 ! ! A8 A(1,6,8) 126.759 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.422 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.3732 -DE/DX = 0.0 ! ! A11 A(6,8,10) 122.3159 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.3109 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -180.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -180.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0002 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -179.9998 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -179.9998 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0002 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) -180.0 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 0.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.377438 1.682902 1.268793 2 1 0 -0.379083 2.106879 1.186594 3 6 0 -2.110214 1.983654 2.347045 4 1 0 -3.113575 1.595892 2.493432 5 1 0 -1.727615 2.633550 3.126320 6 6 0 -1.776981 0.816894 0.143396 7 1 0 -1.025955 0.704780 -0.635461 8 6 0 -2.943480 0.177558 -0.000023 9 1 0 -3.145721 -0.440185 -0.868072 10 1 0 -3.736820 0.245022 0.737936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087763 0.000000 3 C 1.337924 2.087737 0.000000 4 H 2.126378 3.073496 1.085598 0.000000 5 H 2.115837 2.420425 1.084443 1.843412 0.000000 6 C 1.475168 2.169434 2.515639 2.813536 3.492923 7 H 2.169434 2.388349 3.421473 3.865515 4.285263 8 C 2.515639 3.421473 3.076532 2.873660 4.157433 9 H 3.492923 4.285263 4.157433 3.930185 5.235843 10 H 2.813536 3.865515 2.873660 2.301097 3.930185 6 7 8 9 10 6 C 0.000000 7 H 1.087763 0.000000 8 C 1.337924 2.087737 0.000000 9 H 2.115837 2.420425 1.084443 0.000000 10 H 2.126378 3.073496 1.085598 1.843412 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737584 0.566669 0.000001 2 1 0 1.194175 1.553965 0.000002 3 6 0 1.538266 -0.505221 0.000000 4 1 0 1.150549 -1.519222 -0.000002 5 1 0 2.617921 -0.403432 0.000001 6 6 0 -0.737584 0.566669 -0.000001 7 1 0 -1.194175 1.553965 -0.000002 8 6 0 -1.538266 -0.505221 0.000000 9 1 0 -2.617921 -0.403432 -0.000001 10 1 0 -1.150549 -1.519222 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3506319 5.6654327 4.4773571 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.13004 -10.12889 -10.11909 -10.11899 -0.80364 Alpha occ. eigenvalues -- -0.73022 -0.62055 -0.52871 -0.49516 -0.44549 Alpha occ. eigenvalues -- -0.42109 -0.36287 -0.34947 -0.32226 -0.23048 Alpha virt. eigenvalues -- -0.02738 0.10014 0.11816 0.13186 0.17260 Alpha virt. eigenvalues -- 0.21309 0.21893 0.23778 0.33367 0.38355 Alpha virt. eigenvalues -- 0.47185 0.63036 0.69451 0.70611 0.72022 Alpha virt. eigenvalues -- 0.77244 0.80872 0.82729 0.84336 0.85868 Alpha virt. eigenvalues -- 0.87442 1.00105 1.01477 1.08113 1.09180 Alpha virt. eigenvalues -- 1.13739 1.23956 1.34187 1.41438 1.43851 Alpha virt. eigenvalues -- 1.56174 1.70168 1.95282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.102264 0.385430 0.553743 -0.048462 -0.042140 0.361053 2 H 0.385430 0.519284 -0.048058 0.003363 -0.005024 -0.042217 3 C 0.553743 -0.048058 5.179643 0.380586 0.379174 -0.074507 4 H -0.048462 0.003363 0.380586 0.508848 -0.029994 -0.006156 5 H -0.042140 -0.005024 0.379174 -0.029994 0.504956 0.003434 6 C 0.361053 -0.042217 -0.074507 -0.006156 0.003434 5.102264 7 H -0.042217 -0.002811 0.003381 0.000057 -0.000060 0.385430 8 C -0.074507 0.003381 -0.008229 0.002834 -0.000018 0.553743 9 H 0.003434 -0.000060 -0.000018 -0.000054 0.000000 -0.042140 10 H -0.006156 0.000057 0.002834 0.004371 -0.000054 -0.048462 7 8 9 10 1 C -0.042217 -0.074507 0.003434 -0.006156 2 H -0.002811 0.003381 -0.000060 0.000057 3 C 0.003381 -0.008229 -0.000018 0.002834 4 H 0.000057 0.002834 -0.000054 0.004371 5 H -0.000060 -0.000018 0.000000 -0.000054 6 C 0.385430 0.553743 -0.042140 -0.048462 7 H 0.519284 -0.048058 -0.005024 0.003363 8 C -0.048058 5.179643 0.379174 0.380586 9 H -0.005024 0.379174 0.504956 -0.029994 10 H 0.003363 0.380586 -0.029994 0.508848 Mulliken charges: 1 1 C -0.192442 2 H 0.186655 3 C -0.368548 4 H 0.184608 5 H 0.189727 6 C -0.192442 7 H 0.186655 8 C -0.368548 9 H 0.189727 10 H 0.184608 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005787 3 C 0.005787 6 C -0.005787 8 C 0.005787 Electronic spatial extent (au): = 307.5454 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0474 Z= 0.0000 Tot= 0.0474 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5608 YY= -22.3645 ZZ= -28.5819 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9416 YY= 2.1379 ZZ= -4.0795 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.2844 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1490 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0700 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -257.0573 YYYY= -91.6378 ZZZZ= -29.3887 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -62.3595 XXZZ= -59.1590 YYZZ= -23.0474 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.045950064193D+02 E-N=-5.676569815555D+02 KE= 1.536673708986D+02 1\1\GINC-DYN1212-221\FOpt\RB3LYP\3-21G\C4H6\PAH111\24-Oct-2013\0\\# op t b3lyp/3-21g geom=connectivity\\cis-butadiene 3-21G\\0,1\C,-1.3774384 946,1.6829021299,1.2687926498\H,-0.3790826892,2.106879144,1.1865943838 \C,-2.110213826,1.9836544177,2.3470448244\H,-3.1135751187,1.5958918678 ,2.4934315337\H,-1.7276147277,2.6335501221,3.1263204693\C,-1.776981340 6,0.8168943185,0.1433959304\H,-1.025955473,0.7047801069,-0.6354608775\ C,-2.9434800516,0.1775579146,-0.0000233737\H,-3.145720681,-0.440185215 3,-0.8680724394\H,-3.7368196275,0.2450220738,0.7379357391\\Version=EM6 4M-G09RevD.01\State=1-A\HF=-155.1348951\RMSD=4.785e-09\RMSF=2.293e-05\ Dipole=0.0165331,0.0029474,-0.0081377\Quadrupole=0.9235573,-1.3749223, 0.4513649,1.3585782,-0.8608331,1.6865261\PG=C01 [X(C4H6)]\\@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 1 minutes 1.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 13:36:51 2013.