Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/67451/Gau-4823.inp -scrdir=/home/scan-user-1/run/67451/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 4824. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 3-Dec-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3056199.cx1b/rwf ----------------------------------- # opt b3lyp/6-31g 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=1,6=6,11=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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.9274 -2.21118 0. H -0.40312 -3.14394 0. H -1.99733 -2.19884 0. C -0.23631 -1.04544 0. H -0.76059 -0.11268 0. C 1.30359 -1.06319 0. C 1.96761 -2.24457 0. H 3.03754 -2.25691 0. H 1.84924 -0.14278 0. H 1.42196 -3.16498 0. 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) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.3552 estimate D2E/DX2 ! ! R7 R(6,9) 1.07 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 120.0 estimate D2E/DX2 ! ! A8 A(4,6,9) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,9) 120.0 estimate D2E/DX2 ! ! A10 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A11 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A12 A(8,7,10) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,6,9) 180.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(5,4,6,9) 0.0 estimate D2E/DX2 ! ! D9 D(4,6,7,8) 180.0 estimate D2E/DX2 ! ! D10 D(4,6,7,10) 0.0 estimate D2E/DX2 ! ! D11 D(9,6,7,8) 0.0 estimate D2E/DX2 ! ! D12 D(9,6,7,10) 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 -0.927401 -2.211182 0.000000 2 1 0 -0.403122 -3.143937 0.000000 3 1 0 -1.997330 -2.198843 0.000000 4 6 0 -0.236312 -1.045436 0.000000 5 1 0 -0.760591 -0.112681 0.000000 6 6 0 1.303585 -1.063195 0.000000 7 6 0 1.967606 -2.244568 0.000000 8 1 0 3.037535 -2.256907 0.000000 9 1 0 1.849235 -0.142779 0.000000 10 1 0 1.421956 -3.164984 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 C 2.895200 2.535590 3.965200 2.509019 3.462370 8 H 3.965200 3.553160 5.035200 3.490808 4.361590 9 H 3.462370 3.752342 4.361590 2.272510 2.610000 10 H 2.535590 1.825200 3.553160 2.691159 3.752342 6 7 8 9 10 6 C 0.000000 7 C 1.355200 0.000000 8 H 2.105120 1.070000 0.000000 9 H 1.070000 2.105120 2.425200 0.000000 10 H 2.105120 1.070000 1.853294 3.052261 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.447600 -0.547698 2 1 0 0.000000 -0.912600 -1.474345 3 1 0 0.000000 -2.517600 -0.547698 4 6 0 0.000000 -0.770000 0.625940 5 1 0 0.000000 -1.305000 1.552587 6 6 0 0.000000 0.770000 0.625940 7 6 0 0.000000 1.447600 -0.547698 8 1 0 0.000000 2.517600 -0.547698 9 1 0 0.000000 1.305000 1.552587 10 1 0 0.000000 0.912600 -1.474345 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204518 6.1325016 4.6432668 Standard basis: 6-31G (6D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 112 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.7915165825 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 20 4 4 20 NBsUse= 48 1.00D-06 NBFU= 20 4 4 20 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=1668728. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.944363471 A.U. after 12 cycles Convg = 0.2980D-08 -V/T = 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19269 -10.19259 -10.17464 -10.17462 -0.79870 Alpha occ. eigenvalues -- -0.72495 -0.61407 -0.53327 -0.49831 -0.43588 Alpha occ. eigenvalues -- -0.41632 -0.36851 -0.35111 -0.31249 -0.22628 Alpha virt. eigenvalues -- -0.02893 0.08162 0.11507 0.11591 0.15825 Alpha virt. eigenvalues -- 0.18084 0.21044 0.22759 0.29227 0.33268 Alpha virt. eigenvalues -- 0.43412 0.48968 0.53263 0.58732 0.58819 Alpha virt. eigenvalues -- 0.60821 0.63626 0.65805 0.68388 0.70400 Alpha virt. eigenvalues -- 0.71293 0.87036 0.88179 0.91526 0.95782 Alpha virt. eigenvalues -- 0.97470 1.00318 1.03459 1.11372 1.11739 Alpha virt. eigenvalues -- 1.19180 1.29901 1.49859 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.028490 0.373353 0.367846 0.629421 -0.052089 -0.047023 2 H 0.373353 0.579007 -0.037044 -0.038761 0.005599 -0.015545 3 H 0.367846 -0.037044 0.571452 -0.027948 -0.006230 0.004604 4 C 0.629421 -0.038761 -0.027948 4.845968 0.366305 0.406003 5 H -0.052089 0.005599 -0.006230 0.366305 0.599367 -0.036151 6 C -0.047023 -0.015545 0.004604 0.406003 -0.036151 4.845968 7 C -0.020981 0.003113 0.000347 -0.047023 0.004461 0.629421 8 H 0.000347 -0.000087 -0.000006 0.004604 -0.000138 -0.027948 9 H 0.004461 0.000096 -0.000138 -0.036151 -0.002893 0.366305 10 H 0.003113 0.005341 -0.000087 -0.015545 0.000096 -0.038761 7 8 9 10 1 C -0.020981 0.000347 0.004461 0.003113 2 H 0.003113 -0.000087 0.000096 0.005341 3 H 0.000347 -0.000006 -0.000138 -0.000087 4 C -0.047023 0.004604 -0.036151 -0.015545 5 H 0.004461 -0.000138 -0.002893 0.000096 6 C 0.629421 -0.027948 0.366305 -0.038761 7 C 5.028490 0.367846 -0.052089 0.373353 8 H 0.367846 0.571452 -0.006230 -0.037044 9 H -0.052089 -0.006230 0.599367 0.005599 10 H 0.373353 -0.037044 0.005599 0.579007 Mulliken atomic charges: 1 1 C -0.286937 2 H 0.124929 3 H 0.127206 4 C -0.086873 5 H 0.121674 6 C -0.086873 7 C -0.286937 8 H 0.127206 9 H 0.121674 10 H 0.124929 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034802 4 C 0.034802 6 C 0.034802 7 C -0.034802 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 297.7770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1472 Tot= 0.1472 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1050 YY= -22.9039 ZZ= -22.5122 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5980 YY= 1.6031 ZZ= 1.9948 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.9781 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1399 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7532 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.1971 YYYY= -244.1510 ZZZZ= -102.7660 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.0434 XXZZ= -24.2328 YYZZ= -60.6659 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.047915165825D+02 E-N=-5.705489641077D+02 KE= 1.550135387888D+02 Symmetry A1 KE= 7.629740675622D+01 Symmetry A2 KE= 2.275927494593D+00 Symmetry B1 KE= 1.950517354979D+00 Symmetry B2 KE= 7.448968718303D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005999307 0.030773301 0.000000000 2 1 -0.003718134 -0.011115835 0.000000000 3 1 -0.010526533 -0.004452002 0.000000000 4 6 0.031874635 -0.027550392 0.000000000 5 1 -0.002066336 0.012096257 0.000000000 6 6 -0.032501511 -0.026807988 0.000000000 7 6 -0.005288033 0.030903470 0.000000000 8 1 0.010421064 -0.004693575 0.000000000 9 1 0.002344744 0.012045387 0.000000000 10 1 0.003460797 -0.011198624 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.032501511 RMS 0.014552452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033675208 RMS 0.012325711 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=-1.96659452D-02 EMin= 2.36824054D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.19121018 RMS(Int)= 0.01064656 Iteration 2 RMS(Cart)= 0.01817702 RMS(Int)= 0.00010507 Iteration 3 RMS(Cart)= 0.00022026 RMS(Int)= 0.00000002 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.84D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00787 0.00000 0.02007 0.02007 2.04208 R2 2.02201 0.01047 0.00000 0.02672 0.02672 2.04873 R3 2.56096 -0.00888 0.00000 -0.01588 -0.01588 2.54508 R4 2.02201 0.01156 0.00000 0.02949 0.02949 2.05149 R5 2.91018 -0.02156 0.00000 -0.07074 -0.07074 2.83944 R6 2.56096 -0.00888 0.00000 -0.01588 -0.01588 2.54508 R7 2.02201 0.01156 0.00000 0.02949 0.02949 2.05149 R8 2.02201 0.01047 0.00000 0.02672 0.02672 2.04873 R9 2.02201 0.00787 0.00000 0.02007 0.02007 2.04208 A1 2.09440 -0.00894 0.00000 -0.04975 -0.04975 2.04465 A2 2.09440 0.00863 0.00000 0.04803 0.04803 2.14242 A3 2.09440 0.00031 0.00000 0.00172 0.00172 2.09611 A4 2.09440 -0.01267 0.00000 -0.04704 -0.04704 2.04736 A5 2.09440 0.03368 0.00000 0.14051 0.14051 2.23490 A6 2.09440 -0.02101 0.00000 -0.09347 -0.09347 2.00093 A7 2.09440 0.03368 0.00000 0.14051 0.14051 2.23490 A8 2.09440 -0.02101 0.00000 -0.09347 -0.09347 2.00093 A9 2.09440 -0.01267 0.00000 -0.04704 -0.04704 2.04736 A10 2.09440 0.00031 0.00000 0.00172 0.00172 2.09611 A11 2.09440 0.00863 0.00000 0.04803 0.04803 2.14242 A12 2.09440 -0.00894 0.00000 -0.04975 -0.04975 2.04465 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 0.033675 0.000450 NO RMS Force 0.012326 0.000300 NO Maximum Displacement 0.593867 0.001800 NO RMS Displacement 0.202840 0.001200 NO Predicted change in Energy=-1.062388D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060931 -2.187644 0.000000 2 1 0 -0.717383 -3.212203 0.000000 3 1 0 -2.132846 -2.025288 0.000000 4 6 0 -0.218648 -1.136728 0.000000 5 1 0 -0.659923 -0.144856 0.000000 6 6 0 1.283820 -1.154055 0.000000 7 6 0 2.101643 -2.224116 0.000000 8 1 0 3.177017 -2.086523 0.000000 9 1 0 1.747852 -0.172623 0.000000 10 1 0 1.734559 -3.240479 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080623 0.000000 3 H 1.084141 1.847241 0.000000 4 C 1.346798 2.134557 2.110377 0.000000 5 H 2.081776 3.067885 2.388625 1.085603 0.000000 6 C 2.562452 2.870677 3.525997 1.502568 2.190118 7 C 3.162784 2.987177 4.239154 2.562452 3.456814 8 H 4.239154 4.053827 5.310216 3.525997 4.300253 9 H 3.456814 3.913621 4.300253 2.190118 2.407934 10 H 2.987177 2.452105 4.053827 2.870677 3.913621 6 7 8 9 10 6 C 0.000000 7 C 1.346798 0.000000 8 H 2.110377 1.084141 0.000000 9 H 1.085603 2.081776 2.388625 0.000000 10 H 2.134557 1.080623 1.847241 3.067885 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.581392 -0.502672 2 1 0 0.000000 -1.226053 -1.523201 3 1 0 0.000000 -2.655108 -0.352688 4 6 0 0.000000 -0.751284 0.557887 5 1 0 0.000000 -1.203967 1.544604 6 6 0 0.000000 0.751284 0.557887 7 6 0 0.000000 1.581392 -0.502672 8 1 0 0.000000 2.655108 -0.352688 9 1 0 0.000000 1.203967 1.544604 10 1 0 0.000000 1.226053 -1.523201 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7252642 5.3920500 4.3198862 Standard basis: 6-31G (6D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 112 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.5249466552 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 20 4 4 20 NBsUse= 48 1.00D-06 NBFU= 20 4 4 20 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1668728. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.952960386 A.U. after 12 cycles Convg = 0.3913D-08 -V/T = 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004323425 0.006830229 0.000000000 2 1 0.000681309 -0.003973549 0.000000000 3 1 -0.000977197 -0.001773834 0.000000000 4 6 0.014891974 -0.004320558 0.000000000 5 1 0.000704761 0.003011399 0.000000000 6 6 -0.014987652 -0.003975978 0.000000000 7 6 -0.004164760 0.006928117 0.000000000 8 1 0.000936030 -0.001795898 0.000000000 9 1 -0.000635126 0.003026851 0.000000000 10 1 -0.000772764 -0.003956780 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.014987652 RMS 0.004730765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019625577 RMS 0.004076198 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= -8.60D-03 DEPred=-1.06D-02 R= 8.09D-01 SS= 1.41D+00 RLast= 2.84D-01 DXNew= 5.0454D-01 8.5082D-01 Trust test= 8.09D-01 RLast= 2.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01487 0.01487 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15063 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16154 0.22000 0.22016 Eigenvalues --- 0.32646 0.36497 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37843 0.53543 0.53930 RFO step: Lambda=-2.03899289D-03 EMin= 2.36824054D-03 Quartic linear search produced a step of 0.01551. Iteration 1 RMS(Cart)= 0.03124863 RMS(Int)= 0.00010766 Iteration 2 RMS(Cart)= 0.00011086 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.32D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04208 0.00398 0.00031 0.01265 0.01296 2.05504 R2 2.04873 0.00070 0.00041 0.00436 0.00478 2.05350 R3 2.54508 -0.00336 -0.00025 -0.00776 -0.00800 2.53708 R4 2.05149 0.00246 0.00046 0.00940 0.00986 2.06135 R5 2.83944 -0.01963 -0.00110 -0.07591 -0.07701 2.76243 R6 2.54508 -0.00336 -0.00025 -0.00776 -0.00800 2.53708 R7 2.05149 0.00246 0.00046 0.00940 0.00986 2.06135 R8 2.04873 0.00070 0.00041 0.00436 0.00478 2.05350 R9 2.04208 0.00398 0.00031 0.01265 0.01296 2.05504 A1 2.04465 -0.00172 -0.00077 -0.01551 -0.01628 2.02837 A2 2.14242 -0.00046 0.00075 0.00172 0.00247 2.14489 A3 2.09611 0.00218 0.00003 0.01379 0.01381 2.10993 A4 2.04736 0.00425 -0.00073 0.01827 0.01754 2.06490 A5 2.23490 -0.00466 0.00218 -0.00811 -0.00593 2.22898 A6 2.00093 0.00041 -0.00145 -0.01016 -0.01161 1.98931 A7 2.23490 -0.00466 0.00218 -0.00811 -0.00593 2.22898 A8 2.00093 0.00041 -0.00145 -0.01016 -0.01161 1.98931 A9 2.04736 0.00425 -0.00073 0.01827 0.01754 2.06490 A10 2.09611 0.00218 0.00003 0.01379 0.01381 2.10993 A11 2.14242 -0.00046 0.00075 0.00172 0.00247 2.14489 A12 2.04465 -0.00172 -0.00077 -0.01551 -0.01628 2.02837 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 0.019626 0.000450 NO RMS Force 0.004076 0.000300 NO Maximum Displacement 0.066335 0.001800 NO RMS Displacement 0.031308 0.001200 NO Predicted change in Energy=-1.018956D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031634 -2.185362 0.000000 2 1 0 -0.682341 -3.215221 0.000000 3 1 0 -2.109051 -2.043869 0.000000 4 6 0 -0.198225 -1.132791 0.000000 5 1 0 -0.630016 -0.131072 0.000000 6 6 0 1.263494 -1.149647 0.000000 7 6 0 2.072407 -2.221159 0.000000 8 1 0 3.152800 -2.104550 0.000000 9 1 0 1.718271 -0.158153 0.000000 10 1 0 1.699456 -3.242689 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087481 0.000000 3 H 1.086668 1.845960 0.000000 4 C 1.342563 2.137963 2.116912 0.000000 5 H 2.093181 3.084594 2.417920 1.090818 0.000000 6 C 2.517998 2.837757 3.489081 1.461816 2.150088 7 C 3.104247 2.928616 4.185214 2.517998 3.416366 8 H 4.185214 3.992730 5.262201 3.489081 4.266652 9 H 3.416366 3.886979 4.266652 2.150088 2.348443 10 H 2.928616 2.381956 3.992730 2.837757 3.886979 6 7 8 9 10 6 C 0.000000 7 C 1.342563 0.000000 8 H 2.116912 1.086668 0.000000 9 H 1.090818 2.093181 2.417920 0.000000 10 H 2.137963 1.087481 1.845960 3.084594 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.552123 -0.502317 2 1 0 0.000000 -1.190978 -1.528080 3 1 0 0.000000 -2.631100 -0.373258 4 6 0 0.000000 -0.730908 0.559795 5 1 0 0.000000 -1.174222 1.556468 6 6 0 0.000000 0.730908 0.559795 7 6 0 0.000000 1.552123 -0.502317 8 1 0 0.000000 2.631100 -0.373258 9 1 0 0.000000 1.174222 1.556468 10 1 0 0.000000 1.190978 -1.528080 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5619289 5.6009166 4.4460204 Standard basis: 6-31G (6D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 112 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4304430782 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 20 4 4 20 NBsUse= 48 1.00D-06 NBFU= 20 4 4 20 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1668728. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.953675088 A.U. after 11 cycles Convg = 0.3749D-08 -V/T = 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002897713 -0.001368224 0.000000000 2 1 0.000040924 0.000742575 0.000000000 3 1 0.000882431 -0.000802920 0.000000000 4 6 -0.004256034 0.002902906 0.000000000 5 1 -0.001123566 -0.001389529 0.000000000 6 6 0.004321847 0.002803984 0.000000000 7 6 0.002865389 -0.001434686 0.000000000 8 1 -0.000900713 -0.000782356 0.000000000 9 1 0.001091223 -0.001415071 0.000000000 10 1 -0.000023788 0.000743321 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004321847 RMS 0.001672904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007354447 RMS 0.001642294 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= -7.15D-04 DEPred=-1.02D-03 R= 7.01D-01 SS= 1.41D+00 RLast= 9.23D-02 DXNew= 8.4853D-01 2.7681D-01 Trust test= 7.01D-01 RLast= 9.23D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01504 0.01504 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14775 0.16000 0.16000 Eigenvalues --- 0.16000 0.16137 0.16671 0.22000 0.26544 Eigenvalues --- 0.35717 0.36432 0.37230 0.37230 0.37230 Eigenvalues --- 0.37268 0.37588 0.53930 0.55107 RFO step: Lambda=-1.01250896D-04 EMin= 2.36824054D-03 Quartic linear search produced a step of -0.23554. Iteration 1 RMS(Cart)= 0.01113594 RMS(Int)= 0.00005180 Iteration 2 RMS(Cart)= 0.00006044 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.68D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05504 -0.00069 -0.00305 0.00137 -0.00169 2.05335 R2 2.05350 -0.00098 -0.00112 -0.00117 -0.00229 2.05121 R3 2.53708 0.00235 0.00188 0.00156 0.00345 2.54053 R4 2.06135 -0.00083 -0.00232 0.00025 -0.00207 2.05927 R5 2.76243 0.00735 0.01814 0.00148 0.01962 2.78205 R6 2.53708 0.00235 0.00188 0.00156 0.00345 2.54053 R7 2.06135 -0.00083 -0.00232 0.00025 -0.00207 2.05927 R8 2.05350 -0.00098 -0.00112 -0.00117 -0.00229 2.05121 R9 2.05504 -0.00069 -0.00305 0.00137 -0.00169 2.05335 A1 2.02837 -0.00028 0.00384 -0.00475 -0.00092 2.02745 A2 2.14489 -0.00085 -0.00058 -0.00374 -0.00432 2.14057 A3 2.10993 0.00112 -0.00325 0.00849 0.00524 2.11517 A4 2.06490 -0.00099 -0.00413 -0.00028 -0.00441 2.06049 A5 2.22898 -0.00128 0.00140 -0.00738 -0.00598 2.22300 A6 1.98931 0.00227 0.00274 0.00765 0.01039 1.99970 A7 2.22898 -0.00128 0.00140 -0.00738 -0.00598 2.22300 A8 1.98931 0.00227 0.00274 0.00765 0.01039 1.99970 A9 2.06490 -0.00099 -0.00413 -0.00028 -0.00441 2.06049 A10 2.10993 0.00112 -0.00325 0.00849 0.00524 2.11517 A11 2.14489 -0.00085 -0.00058 -0.00374 -0.00432 2.14057 A12 2.02837 -0.00028 0.00384 -0.00475 -0.00092 2.02745 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 0.007354 0.000450 NO RMS Force 0.001642 0.000300 NO Maximum Displacement 0.028483 0.001800 NO RMS Displacement 0.011125 0.001200 NO Predicted change in Energy=-1.355704D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031564 -2.185242 0.000000 2 1 0 -0.671979 -3.210607 0.000000 3 1 0 -2.109296 -2.055989 0.000000 4 6 0 -0.203341 -1.126269 0.000000 5 1 0 -0.645070 -0.130092 0.000000 6 6 0 1.268758 -1.143245 0.000000 7 6 0 2.072340 -2.221037 0.000000 8 1 0 3.152766 -2.116673 0.000000 9 1 0 1.733344 -0.157521 0.000000 10 1 0 1.689204 -3.237837 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086588 0.000000 3 H 1.085455 1.843643 0.000000 4 C 1.344388 2.136373 2.120624 0.000000 5 H 2.091177 3.080633 2.419305 1.089721 0.000000 6 C 2.525320 2.835568 3.499193 1.472196 2.165460 7 C 3.104111 2.917283 4.184892 2.525320 3.428756 8 H 4.184892 3.978111 5.262411 3.499193 4.286031 9 H 3.428756 3.886762 4.286031 2.165460 2.378572 10 H 2.917283 2.361341 3.978111 2.835568 3.886762 6 7 8 9 10 6 C 0.000000 7 C 1.344388 0.000000 8 H 2.120624 1.085455 0.000000 9 H 1.089721 2.091177 2.419305 0.000000 10 H 2.136373 1.086588 1.843643 3.080633 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.552055 -0.504391 2 1 0 0.000000 -1.180670 -1.525541 3 1 0 0.000000 -2.631206 -0.387574 4 6 0 0.000000 -0.736098 0.564063 5 1 0 0.000000 -1.189286 1.555080 6 6 0 0.000000 0.736098 0.564063 7 6 0 0.000000 1.552055 -0.504391 8 1 0 0.000000 2.631206 -0.387574 9 1 0 0.000000 1.189286 1.555080 10 1 0 0.000000 1.180670 -1.525541 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4137648 5.5884512 4.4318503 Standard basis: 6-31G (6D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 112 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.2506784155 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 20 4 4 20 NBsUse= 48 1.00D-06 NBFU= 20 4 4 20 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1668728. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.953818973 A.U. after 10 cycles Convg = 0.2107D-08 -V/T = 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116069 0.000116358 0.000000000 2 1 0.000046339 0.000035193 0.000000000 3 1 0.000195356 -0.000210805 0.000000000 4 6 -0.000068127 0.000384760 0.000000000 5 1 -0.000112000 -0.000324878 0.000000000 6 6 0.000076982 0.000383087 0.000000000 7 6 0.000118722 0.000113651 0.000000000 8 1 -0.000200165 -0.000206244 0.000000000 9 1 0.000104478 -0.000327374 0.000000000 10 1 -0.000045515 0.000036252 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384760 RMS 0.000159952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000720312 RMS 0.000263211 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= -1.44D-04 DEPred=-1.36D-04 R= 1.06D+00 SS= 1.41D+00 RLast= 2.92D-02 DXNew= 8.4853D-01 8.7644D-02 Trust test= 1.06D+00 RLast= 2.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01496 0.01496 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14023 0.16000 0.16000 Eigenvalues --- 0.16000 0.16110 0.16176 0.22000 0.23105 Eigenvalues --- 0.36417 0.36924 0.37211 0.37230 0.37230 Eigenvalues --- 0.37230 0.39003 0.53930 0.56528 RFO step: Lambda=-8.35857930D-06 EMin= 2.36824054D-03 Quartic linear search produced a step of 0.12300. Iteration 1 RMS(Cart)= 0.00563511 RMS(Int)= 0.00001084 Iteration 2 RMS(Cart)= 0.00001313 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.90D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05335 -0.00002 -0.00021 0.00016 -0.00004 2.05331 R2 2.05121 -0.00022 -0.00028 -0.00037 -0.00066 2.05056 R3 2.54053 -0.00003 0.00042 -0.00042 0.00001 2.54053 R4 2.05927 -0.00025 -0.00025 -0.00049 -0.00074 2.05853 R5 2.78205 0.00005 0.00241 -0.00176 0.00065 2.78270 R6 2.54053 -0.00003 0.00042 -0.00042 0.00001 2.54053 R7 2.05927 -0.00025 -0.00025 -0.00049 -0.00074 2.05853 R8 2.05121 -0.00022 -0.00028 -0.00037 -0.00066 2.05056 R9 2.05335 -0.00002 -0.00021 0.00016 -0.00004 2.05331 A1 2.02745 -0.00009 -0.00011 -0.00090 -0.00101 2.02644 A2 2.14057 -0.00020 -0.00053 -0.00082 -0.00135 2.13922 A3 2.11517 0.00029 0.00064 0.00172 0.00236 2.11753 A4 2.06049 0.00012 -0.00054 0.00032 -0.00022 2.06026 A5 2.22300 -0.00072 -0.00074 -0.00256 -0.00330 2.21970 A6 1.99970 0.00060 0.00128 0.00225 0.00352 2.00323 A7 2.22300 -0.00072 -0.00074 -0.00256 -0.00330 2.21970 A8 1.99970 0.00060 0.00128 0.00225 0.00352 2.00323 A9 2.06049 0.00012 -0.00054 0.00032 -0.00022 2.06026 A10 2.11517 0.00029 0.00064 0.00172 0.00236 2.11753 A11 2.14057 -0.00020 -0.00053 -0.00082 -0.00135 2.13922 A12 2.02745 -0.00009 -0.00011 -0.00090 -0.00101 2.02644 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 0.000720 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.015336 0.001800 NO RMS Displacement 0.005638 0.001200 NO Predicted change in Energy=-5.800219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028207 -2.185088 0.000000 2 1 0 -0.663864 -3.208747 0.000000 3 1 0 -2.106309 -2.061979 0.000000 4 6 0 -0.203480 -1.123383 0.000000 5 1 0 -0.648557 -0.129128 0.000000 6 6 0 1.268963 -1.140364 0.000000 7 6 0 2.068988 -2.220806 0.000000 8 1 0 3.149642 -2.122592 0.000000 9 1 0 1.736852 -0.156637 0.000000 10 1 0 1.681134 -3.235790 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086565 0.000000 3 H 1.085108 1.842750 0.000000 4 C 1.344393 2.135578 2.121726 0.000000 5 H 2.090719 3.079657 2.420940 1.089329 0.000000 6 C 2.523577 2.830906 3.498834 1.472541 2.167829 7 C 3.097401 2.905943 4.178317 2.523577 3.429310 8 H 4.178317 3.965168 5.256300 3.498834 4.289547 9 H 3.429310 3.883144 4.289547 2.167829 2.385568 10 H 2.905943 2.345153 3.965168 2.830906 3.883144 6 7 8 9 10 6 C 0.000000 7 C 1.344393 0.000000 8 H 2.121726 1.085108 0.000000 9 H 1.089329 2.090719 2.420940 0.000000 10 H 2.135578 1.086565 1.842750 3.079657 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.548700 -0.505223 2 1 0 0.000000 -1.172577 -1.524613 3 1 0 0.000000 -2.628150 -0.394554 4 6 0 0.000000 -0.736270 0.565921 5 1 0 0.000000 -1.192784 1.554978 6 6 0 0.000000 0.736270 0.565921 7 6 0 0.000000 1.548700 -0.505223 8 1 0 0.000000 2.628150 -0.394554 9 1 0 0.000000 1.192784 1.554978 10 1 0 0.000000 1.172577 -1.524613 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3460269 5.6069004 4.4405213 Standard basis: 6-31G (6D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 112 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.2888471811 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 20 4 4 20 NBsUse= 48 1.00D-06 NBFU= 20 4 4 20 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B2) 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. Keep R1 ints in memory in canonical form, NReq=1668728. SCF Done: E(RB3LYP) = -155.953825095 A.U. after 7 cycles Convg = 0.8695D-08 -V/T = 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046008 -0.000039868 0.000000000 2 1 -0.000002301 -0.000008866 0.000000000 3 1 -0.000001951 0.000007161 0.000000000 4 6 -0.000021131 0.000060543 0.000000000 5 1 0.000027694 -0.000019528 0.000000000 6 6 0.000022521 0.000060039 0.000000000 7 6 -0.000046915 -0.000038796 0.000000000 8 1 0.000002116 0.000007114 0.000000000 9 1 -0.000028137 -0.000018884 0.000000000 10 1 0.000002096 -0.000008917 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060543 RMS 0.000024638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000070714 RMS 0.000025317 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.12D-06 DEPred=-5.80D-06 R= 1.06D+00 SS= 1.41D+00 RLast= 8.12D-03 DXNew= 8.4853D-01 2.4368D-02 Trust test= 1.06D+00 RLast= 8.12D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01494 0.01494 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.13896 0.16000 0.16000 Eigenvalues --- 0.16000 0.16131 0.16303 0.21216 0.22000 Eigenvalues --- 0.36657 0.36884 0.37230 0.37230 0.37230 Eigenvalues --- 0.37253 0.38122 0.53930 0.56275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.04061911D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04249 -0.04249 Iteration 1 RMS(Cart)= 0.00037840 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.29D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05331 0.00001 0.00000 0.00002 0.00001 2.05332 R2 2.05056 0.00000 -0.00003 0.00003 0.00000 2.05056 R3 2.54053 0.00001 0.00000 0.00003 0.00003 2.54057 R4 2.05853 -0.00003 -0.00003 -0.00005 -0.00009 2.05845 R5 2.78270 -0.00005 0.00003 -0.00007 -0.00005 2.78265 R6 2.54053 0.00001 0.00000 0.00003 0.00003 2.54057 R7 2.05853 -0.00003 -0.00003 -0.00005 -0.00009 2.05845 R8 2.05056 0.00000 -0.00003 0.00003 0.00000 2.05056 R9 2.05331 0.00001 0.00000 0.00002 0.00001 2.05332 A1 2.02644 0.00000 -0.00004 0.00002 -0.00002 2.02642 A2 2.13922 0.00001 -0.00006 0.00013 0.00007 2.13929 A3 2.11753 -0.00001 0.00010 -0.00015 -0.00005 2.11748 A4 2.06026 0.00005 -0.00001 0.00023 0.00022 2.06048 A5 2.21970 -0.00007 -0.00014 -0.00016 -0.00030 2.21940 A6 2.00323 0.00002 0.00015 -0.00007 0.00008 2.00331 A7 2.21970 -0.00007 -0.00014 -0.00016 -0.00030 2.21940 A8 2.00323 0.00002 0.00015 -0.00007 0.00008 2.00331 A9 2.06026 0.00005 -0.00001 0.00023 0.00022 2.06048 A10 2.11753 -0.00001 0.00010 -0.00015 -0.00005 2.11748 A11 2.13922 0.00001 -0.00006 0.00013 0.00007 2.13929 A12 2.02644 0.00000 -0.00004 0.00002 -0.00002 2.02642 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 0.000071 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001049 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-3.968582D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0851 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3444 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0893 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4725 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3444 -DE/DX = 0.0 ! ! R7 R(6,9) 1.0893 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0851 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0866 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.1062 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.5683 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.3255 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.0444 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 127.1792 -DE/DX = -0.0001 ! ! A6 A(5,4,6) 114.7764 -DE/DX = 0.0 ! ! A7 A(4,6,7) 127.1792 -DE/DX = -0.0001 ! ! A8 A(4,6,9) 114.7764 -DE/DX = 0.0 ! ! A9 A(7,6,9) 118.0444 -DE/DX = 0.0001 ! ! A10 A(6,7,8) 121.3255 -DE/DX = 0.0 ! ! A11 A(6,7,10) 122.5683 -DE/DX = 0.0 ! ! A12 A(8,7,10) 116.1062 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,9) 180.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 0.0 -DE/DX = 0.0 ! ! D9 D(4,6,7,8) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D12 D(9,6,7,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028207 -2.185088 0.000000 2 1 0 -0.663864 -3.208747 0.000000 3 1 0 -2.106309 -2.061979 0.000000 4 6 0 -0.203480 -1.123383 0.000000 5 1 0 -0.648557 -0.129128 0.000000 6 6 0 1.268963 -1.140364 0.000000 7 6 0 2.068988 -2.220806 0.000000 8 1 0 3.149642 -2.122592 0.000000 9 1 0 1.736852 -0.156637 0.000000 10 1 0 1.681134 -3.235790 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086565 0.000000 3 H 1.085108 1.842750 0.000000 4 C 1.344393 2.135578 2.121726 0.000000 5 H 2.090719 3.079657 2.420940 1.089329 0.000000 6 C 2.523577 2.830906 3.498834 1.472541 2.167829 7 C 3.097401 2.905943 4.178317 2.523577 3.429310 8 H 4.178317 3.965168 5.256300 3.498834 4.289547 9 H 3.429310 3.883144 4.289547 2.167829 2.385568 10 H 2.905943 2.345153 3.965168 2.830906 3.883144 6 7 8 9 10 6 C 0.000000 7 C 1.344393 0.000000 8 H 2.121726 1.085108 0.000000 9 H 1.089329 2.090719 2.420940 0.000000 10 H 2.135578 1.086565 1.842750 3.079657 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.548700 -0.505223 2 1 0 0.000000 -1.172577 -1.524613 3 1 0 0.000000 -2.628150 -0.394554 4 6 0 0.000000 -0.736270 0.565921 5 1 0 0.000000 -1.192784 1.554978 6 6 0 0.000000 0.736270 0.565921 7 6 0 0.000000 1.548700 -0.505223 8 1 0 0.000000 2.628150 -0.394554 9 1 0 0.000000 1.192784 1.554978 10 1 0 0.000000 1.172577 -1.524613 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3460269 5.6069004 4.4405213 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18991 -10.18970 -10.17898 -10.17897 -0.80207 Alpha occ. eigenvalues -- -0.72865 -0.62089 -0.52919 -0.49098 -0.44090 Alpha occ. eigenvalues -- -0.41870 -0.36135 -0.34884 -0.31915 -0.22833 Alpha virt. eigenvalues -- -0.03118 0.09474 0.10170 0.11421 0.15253 Alpha virt. eigenvalues -- 0.19042 0.20300 0.20884 0.30486 0.34185 Alpha virt. eigenvalues -- 0.43492 0.48808 0.53030 0.55412 0.60131 Alpha virt. eigenvalues -- 0.60210 0.64239 0.66986 0.69169 0.71080 Alpha virt. eigenvalues -- 0.72217 0.86517 0.86730 0.90536 0.92677 Alpha virt. eigenvalues -- 0.95715 0.99067 1.01483 1.11297 1.12632 Alpha virt. eigenvalues -- 1.20789 1.27170 1.50282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.040363 0.371626 0.364344 0.626141 -0.054439 -0.049227 2 H 0.371626 0.577661 -0.041118 -0.037020 0.005430 -0.011153 3 H 0.364344 -0.041118 0.572609 -0.021467 -0.007539 0.004623 4 C 0.626141 -0.037020 -0.021467 4.819655 0.365292 0.424042 5 H -0.054439 0.005430 -0.007539 0.365292 0.611657 -0.038421 6 C -0.049227 -0.011153 0.004623 0.424042 -0.038421 4.819655 7 C -0.018032 0.004366 0.000100 -0.049227 0.005898 0.626141 8 H 0.000100 -0.000100 0.000000 0.004623 -0.000170 -0.021467 9 H 0.005898 0.000076 -0.000170 -0.038421 -0.005950 0.365292 10 H 0.004366 0.003513 -0.000100 -0.011153 0.000076 -0.037020 7 8 9 10 1 C -0.018032 0.000100 0.005898 0.004366 2 H 0.004366 -0.000100 0.000076 0.003513 3 H 0.000100 0.000000 -0.000170 -0.000100 4 C -0.049227 0.004623 -0.038421 -0.011153 5 H 0.005898 -0.000170 -0.005950 0.000076 6 C 0.626141 -0.021467 0.365292 -0.037020 7 C 5.040363 0.364344 -0.054439 0.371626 8 H 0.364344 0.572609 -0.007539 -0.041118 9 H -0.054439 -0.007539 0.611657 0.005430 10 H 0.371626 -0.041118 0.005430 0.577661 Mulliken atomic charges: 1 1 C -0.291140 2 H 0.126718 3 H 0.128719 4 C -0.082464 5 H 0.118167 6 C -0.082464 7 C -0.291140 8 H 0.128719 9 H 0.118167 10 H 0.126718 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035702 4 C 0.035702 6 C 0.035702 7 C -0.035702 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 309.6109 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0940 Tot= 0.0940 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.0746 YY= -22.8526 ZZ= -22.5667 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5766 YY= 1.6454 ZZ= 1.9313 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.3289 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1786 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0505 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.0867 YYYY= -265.8390 ZZZZ= -95.6424 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.4609 XXZZ= -23.1791 YYZZ= -64.1588 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.042888471811D+02 E-N=-5.695378196558D+02 KE= 1.550106526350D+02 Symmetry A1 KE= 7.646388902125D+01 Symmetry A2 KE= 2.263617975498D+00 Symmetry B1 KE= 1.976474141620D+00 Symmetry B2 KE= 7.430667149659D+01 1\1\GINC-CX1-15-23-2\FOpt\RB3LYP\6-31G\C4H6\SCAN-USER-1\03-Dec-2012\0\ \# opt b3lyp/6-31g geom=connectivity\\Title Card Required\\0,1\C,-1.02 82074595,-2.1850878354,0.\H,-0.6638637833,-3.2087467333,0.\H,-2.106309 2649,-2.0619787671,0.\C,-0.2034795287,-1.1233831635,0.\H,-0.6485573847 ,-0.1291280651,0.\C,1.2689634598,-1.1403637836,0.\C,2.068987565,-2.220 8055458,0.\H,3.1496417257,-2.1225918488,0.\H,1.7368519473,-0.156637265 8,0.\H,1.6811336905,-3.2357898933,0.\\Version=EM64L-G09RevC.01\State=1 -A1\HF=-155.9538251\RMSD=8.695e-09\RMSF=2.464e-05\Dipole=0.0004264,0.0 36972,0.\Quadrupole=1.2233131,1.4358262,-2.6591393,0.0024511,0.,0.\PG= C02V [SGV(C4H6)]\\@ THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 43.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 3 16:25:14 2012.