Entering Link 1 = C:\G09W\l1.exe PID= 404. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 19-Feb-2010 ****************************************** %chk=H:\3rd year - hunt\physical comp\cis_butadiene_DFT_6-31G.chk ------------------------------------------- # opt=noeigen b3lyp/6-31g geom=connectivity ------------------------------------------- 1/11=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; 1/11=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; 1/11=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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.55987 1.53722 0. H -2.64192 1.20473 -0.44739 H -4.47782 1.20473 -0.44739 C -3.55987 2.5016 1.03009 H -3.55987 2.13748 2.04624 C -3.55987 3.89442 1.03009 H -3.55987 4.25853 2.04624 C -3.55987 4.8588 0. H -4.47782 5.19129 -0.44739 H -2.64192 5.19129 -0.44739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0739 estimate D2E/DX2 ! ! R2 R(1,3) 1.0739 estimate D2E/DX2 ! ! R3 R(1,4) 1.4111 estimate D2E/DX2 ! ! R4 R(4,5) 1.0794 estimate D2E/DX2 ! ! R5 R(4,6) 1.3928 estimate D2E/DX2 ! ! R6 R(6,7) 1.0794 estimate D2E/DX2 ! ! R7 R(6,8) 1.4111 estimate D2E/DX2 ! ! R8 R(8,9) 1.0739 estimate D2E/DX2 ! ! R9 R(8,10) 1.0739 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.4651 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.0445 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.0445 estimate D2E/DX2 ! ! A4 A(1,4,5) 117.1729 estimate D2E/DX2 ! ! A5 A(1,4,6) 133.1131 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.714 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.714 estimate D2E/DX2 ! ! A8 A(4,6,8) 133.1131 estimate D2E/DX2 ! ! A9 A(7,6,8) 117.1729 estimate D2E/DX2 ! ! A10 A(6,8,9) 121.0445 estimate D2E/DX2 ! ! A11 A(6,8,10) 121.0445 estimate D2E/DX2 ! ! A12 A(9,8,10) 117.4651 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -93.9288 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 86.0712 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 93.9288 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -86.0712 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 86.0712 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -86.0712 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -93.9288 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 93.9288 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 -3.559870 1.537217 0.000000 2 1 0 -2.641918 1.204727 -0.447389 3 1 0 -4.477823 1.204727 -0.447388 4 6 0 -3.559870 2.501596 1.030086 5 1 0 -3.559870 2.137480 2.046240 6 6 0 -3.559870 3.894419 1.030086 7 1 0 -3.559871 4.258535 2.046240 8 6 0 -3.559870 4.858798 0.000000 9 1 0 -4.477823 5.191288 -0.447389 10 1 0 -2.641917 5.191288 -0.447388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073938 0.000000 3 H 1.073938 1.835906 0.000000 4 C 1.411065 2.169663 2.169663 0.000000 5 H 2.132467 2.816176 2.816176 1.079421 0.000000 6 C 2.572446 3.203125 3.203125 1.392822 2.029631 7 H 3.404801 4.048032 4.048032 2.029631 2.121054 8 C 3.321581 3.794078 3.794078 2.572446 3.404801 9 H 3.794078 4.388988 3.986561 3.203125 4.048032 10 H 3.794078 3.986561 4.388989 3.203125 4.048032 6 7 8 9 10 6 C 0.000000 7 H 1.079421 0.000000 8 C 1.411065 2.132467 0.000000 9 H 2.169663 2.816176 1.073938 0.000000 10 H 2.169663 2.816176 1.073938 1.835906 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H2),X(H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.660791 -0.488799 2 1 0 0.917953 -1.993281 -0.936187 3 1 0 -0.917953 -1.993281 -0.936187 4 6 0 0.000000 -0.696411 0.541287 5 1 0 0.000000 -1.060527 1.557441 6 6 0 0.000000 0.696411 0.541287 7 1 0 0.000000 1.060527 1.557441 8 6 0 0.000000 1.660791 -0.488799 9 1 0 -0.917953 1.993281 -0.936187 10 1 0 0.917953 1.993281 -0.936187 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5621538 5.0782608 4.3083434 Standard basis: 6-31G (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 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 102.6787620791 Hartrees. NAtoms= 10 NActive= 10 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 18 6 6 18 NBsUse= 48 1.00D-06 NBFU= 18 6 6 18 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 (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (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=1663031. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.776739323 A.U. after 11 cycles Convg = 0.9431D-08 -V/T = 2.0044 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19554 -10.19508 -10.17551 -10.17549 -0.80108 Alpha occ. eigenvalues -- -0.71710 -0.63636 -0.52665 -0.46131 -0.43668 Alpha occ. eigenvalues -- -0.42659 -0.42180 -0.36728 -0.24290 -0.14933 Alpha virt. eigenvalues -- -0.10907 0.00480 0.12738 0.13735 0.14726 Alpha virt. eigenvalues -- 0.19661 0.20163 0.22253 0.28954 0.34055 Alpha virt. eigenvalues -- 0.40371 0.50772 0.54855 0.55365 0.60755 Alpha virt. eigenvalues -- 0.63907 0.64082 0.64959 0.67107 0.72583 Alpha virt. eigenvalues -- 0.73399 0.77330 0.85682 0.91061 0.91634 Alpha virt. eigenvalues -- 0.94517 0.95586 0.97710 0.99498 1.07356 Alpha virt. eigenvalues -- 1.09515 1.20258 1.36093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.263445 0.373310 0.373310 0.475099 -0.061455 -0.070784 2 H 0.373310 0.555750 -0.037918 -0.037799 0.002382 -0.001750 3 H 0.373310 -0.037918 0.555750 -0.037799 0.002382 -0.001750 4 C 0.475099 -0.037799 -0.037799 5.068093 0.394807 0.406101 5 H -0.061455 0.002382 0.002382 0.394807 0.582835 -0.051503 6 C -0.070784 -0.001750 -0.001750 0.406101 -0.051503 5.068093 7 H 0.004796 -0.000144 -0.000144 -0.051503 -0.025385 0.394807 8 C -0.058046 0.000280 0.000280 -0.070784 0.004796 0.475099 9 H 0.000280 -0.000084 0.000211 -0.001750 -0.000144 -0.037799 10 H 0.000280 0.000211 -0.000084 -0.001750 -0.000144 -0.037799 7 8 9 10 1 C 0.004796 -0.058046 0.000280 0.000280 2 H -0.000144 0.000280 -0.000084 0.000211 3 H -0.000144 0.000280 0.000211 -0.000084 4 C -0.051503 -0.070784 -0.001750 -0.001750 5 H -0.025385 0.004796 -0.000144 -0.000144 6 C 0.394807 0.475099 -0.037799 -0.037799 7 H 0.582835 -0.061455 0.002382 0.002382 8 C -0.061455 5.263445 0.373310 0.373310 9 H 0.002382 0.373310 0.555750 -0.037918 10 H 0.002382 0.373310 -0.037918 0.555750 Mulliken atomic charges: 1 1 C -0.300234 2 H 0.145761 3 H 0.145761 4 C -0.142715 5 H 0.151428 6 C -0.142715 7 H 0.151428 8 C -0.300234 9 H 0.145761 10 H 0.145761 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008713 4 C 0.008713 6 C 0.008713 8 C -0.008713 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 323.9771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0696 Tot= 0.0696 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1438 YY= -26.1780 ZZ= -23.3755 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2447 YY= -1.2789 ZZ= 1.5236 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.4327 XYY= 0.0000 XXY= 0.0000 XXZ= -2.6113 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.2947 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.3478 YYYY= -333.5338 ZZZZ= -89.8200 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.2938 XXZZ= -21.9410 YYZZ= -62.6673 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.026787620791D+02 E-N=-5.662554303420D+02 KE= 1.550957149659D+02 Symmetry A1 KE= 7.447549978905D+01 Symmetry A2 KE= 1.989501693226D+00 Symmetry B1 KE= 4.155466204714D+00 Symmetry B2 KE= 7.447524727889D+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 0.000000000 -0.007320825 0.002875070 2 1 0.007556281 -0.003526578 -0.005714293 3 1 -0.007556282 -0.003526577 -0.005714293 4 6 0.000000000 0.005379066 0.000626343 5 1 0.000000000 -0.005493995 0.007927173 6 6 0.000000000 -0.005379066 0.000626343 7 1 0.000000000 0.005493995 0.007927173 8 6 0.000000000 0.007320825 0.002875070 9 1 -0.007556281 0.003526578 -0.005714293 10 1 0.007556282 0.003526577 -0.005714293 ------------------------------------------------------------------- Cartesian Forces: Max 0.007927173 RMS 0.005089766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016067881 RMS 0.006601890 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. Eigenvalues --- 0.01942 0.01942 0.02003 0.02003 0.02056 Eigenvalues --- 0.02056 0.02184 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.36064 0.36064 0.36737 0.36737 0.36737 Eigenvalues --- 0.36737 0.43835 0.43835 0.468311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.95943967D-03 EMin= 1.94238325D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04210285 RMS(Int)= 0.00030948 Iteration 2 RMS(Cart)= 0.00040129 RMS(Int)= 0.00012066 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00012066 ClnCor: largest displacement from symmetrization is 2.84D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02945 0.00993 0.00000 0.02674 0.02674 2.05619 R2 2.02945 0.00993 0.00000 0.02674 0.02674 2.05619 R3 2.66653 0.01607 0.00000 0.03633 0.03633 2.70285 R4 2.03981 0.00932 0.00000 0.02555 0.02555 2.06536 R5 2.63205 0.01449 0.00000 0.03068 0.03068 2.66273 R6 2.03981 0.00932 0.00000 0.02555 0.02555 2.06536 R7 2.66653 0.01607 0.00000 0.03633 0.03633 2.70285 R8 2.02945 0.00993 0.00000 0.02674 0.02674 2.05619 R9 2.02945 0.00993 0.00000 0.02674 0.02674 2.05619 A1 2.05015 -0.00236 0.00000 -0.01592 -0.01621 2.03395 A2 2.11262 0.00112 0.00000 0.00531 0.00503 2.11766 A3 2.11262 0.00112 0.00000 0.00531 0.00503 2.11766 A4 2.04505 -0.00542 0.00000 -0.02838 -0.02838 2.01667 A5 2.32326 0.00575 0.00000 0.02568 0.02568 2.34894 A6 1.91487 -0.00033 0.00000 0.00270 0.00270 1.91757 A7 1.91487 -0.00033 0.00000 0.00270 0.00270 1.91757 A8 2.32326 0.00575 0.00000 0.02568 0.02568 2.34894 A9 2.04505 -0.00542 0.00000 -0.02838 -0.02838 2.01667 A10 2.11262 0.00112 0.00000 0.00531 0.00503 2.11766 A11 2.11262 0.00112 0.00000 0.00531 0.00503 2.11766 A12 2.05015 -0.00236 0.00000 -0.01592 -0.01621 2.03395 D1 -1.63937 -0.00057 0.00000 -0.02381 -0.02378 -1.66315 D2 1.50222 -0.00057 0.00000 -0.02381 -0.02378 1.47844 D3 1.63937 0.00057 0.00000 0.02381 0.02378 1.66315 D4 -1.50222 0.00057 0.00000 0.02381 0.02378 -1.47844 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.50222 -0.00057 0.00000 -0.02381 -0.02378 1.47844 D10 -1.50222 0.00057 0.00000 0.02381 0.02378 -1.47844 D11 -1.63937 -0.00057 0.00000 -0.02381 -0.02378 -1.66315 D12 1.63937 0.00057 0.00000 0.02381 0.02378 1.66315 Item Value Threshold Converged? Maximum Force 0.016068 0.000450 NO RMS Force 0.006602 0.000300 NO Maximum Displacement 0.097107 0.001800 NO RMS Displacement 0.042234 0.001200 NO Predicted change in Energy=-2.010617D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.559870 1.489474 0.008524 2 1 0 -2.634427 1.153340 -0.454629 3 1 0 -4.485314 1.153340 -0.454629 4 6 0 -3.559870 2.493479 1.027200 5 1 0 -3.559870 2.122027 2.055083 6 6 0 -3.559870 3.902536 1.027200 7 1 0 -3.559870 4.273988 2.055083 8 6 0 -3.559870 4.906541 0.008524 9 1 0 -4.485314 5.242675 -0.454629 10 1 0 -2.634427 5.242675 -0.454629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088091 0.000000 3 H 1.088091 1.850887 0.000000 4 C 1.430289 2.201871 2.201871 0.000000 5 H 2.142085 2.844900 2.844900 1.092941 0.000000 6 C 2.619269 3.257352 3.257352 1.409057 2.055908 7 H 3.455709 4.110176 4.110176 2.055908 2.151961 8 C 3.417067 3.893260 3.893260 2.619269 3.455709 9 H 3.893260 4.488701 4.089335 3.257352 4.110176 10 H 3.893260 4.089335 4.488701 3.257352 4.110176 6 7 8 9 10 6 C 0.000000 7 H 1.092941 0.000000 8 C 1.430289 2.142085 0.000000 9 H 2.201871 2.844900 1.088091 0.000000 10 H 2.201871 2.844900 1.088091 1.850887 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H2),X(H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.708533 -0.482154 2 1 0 -0.925443 2.044667 -0.945307 3 1 0 0.925443 2.044667 -0.945307 4 6 0 0.000000 0.704529 0.536522 5 1 0 0.000000 1.075981 1.564405 6 6 0 0.000000 -0.704529 0.536522 7 1 0 0.000000 -1.075981 1.564405 8 6 0 0.000000 -1.708533 -0.482154 9 1 0 0.925443 -2.044667 -0.945307 10 1 0 -0.925443 -2.044667 -0.945307 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6545762 4.8310587 4.1365728 Standard basis: 6-31G (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 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 101.1531235852 Hartrees. NAtoms= 10 NActive= 10 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 18 6 6 18 NBsUse= 48 1.00D-06 NBFU= 18 6 6 18 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) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (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=1663049. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.778573971 A.U. after 13 cycles Convg = 0.3217D-08 -V/T = 2.0060 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 0.000000000 0.000425680 0.000601907 2 1 -0.000175540 0.000017519 -0.000368348 3 1 0.000175540 0.000017519 -0.000368348 4 6 0.000000000 0.006509574 0.000221599 5 1 0.000000000 -0.000723999 -0.000086810 6 6 0.000000000 -0.006509574 0.000221599 7 1 0.000000000 0.000723999 -0.000086810 8 6 0.000000000 -0.000425680 0.000601907 9 1 0.000175540 -0.000017519 -0.000368348 10 1 -0.000175540 -0.000017519 -0.000368348 ------------------------------------------------------------------- Cartesian Forces: Max 0.006509574 RMS 0.001709434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006246293 RMS 0.001227509 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.83D-03 DEPred=-2.01D-03 R= 9.12D-01 SS= 1.41D+00 RLast= 1.26D-01 DXNew= 5.0454D-01 3.7762D-01 Trust test= 9.12D-01 RLast= 1.26D-01 DXMaxT set to 3.78D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01942 0.01942 0.02019 0.02049 0.02058 Eigenvalues --- 0.02058 0.02184 0.15450 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.22000 0.23011 Eigenvalues --- 0.35012 0.36064 0.36395 0.36737 0.36737 Eigenvalues --- 0.36737 0.42798 0.43835 0.536541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.23840175D-04 EMin= 1.94238325D-02 Quartic linear search produced a step of -0.05460. Iteration 1 RMS(Cart)= 0.01463168 RMS(Int)= 0.00007418 Iteration 2 RMS(Cart)= 0.00010124 RMS(Int)= 0.00001643 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001643 ClnCor: largest displacement from symmetrization is 3.01D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05619 0.00000 -0.00146 0.00223 0.00077 2.05696 R2 2.05619 0.00000 -0.00146 0.00223 0.00077 2.05696 R3 2.70285 -0.00023 -0.00198 0.00253 0.00055 2.70340 R4 2.06536 0.00016 -0.00140 0.00255 0.00116 2.06652 R5 2.66273 -0.00625 -0.00168 -0.01005 -0.01172 2.65101 R6 2.06536 0.00016 -0.00140 0.00255 0.00116 2.06652 R7 2.70285 -0.00023 -0.00198 0.00253 0.00055 2.70340 R8 2.05619 0.00000 -0.00146 0.00223 0.00077 2.05696 R9 2.05619 0.00000 -0.00146 0.00223 0.00077 2.05696 A1 2.03395 -0.00042 0.00088 -0.00468 -0.00384 2.03011 A2 2.11766 0.00018 -0.00027 0.00063 0.00032 2.11798 A3 2.11766 0.00018 -0.00027 0.00063 0.00032 2.11798 A4 2.01667 0.00006 0.00155 -0.00325 -0.00170 2.01498 A5 2.34894 -0.00158 -0.00140 -0.00469 -0.00609 2.34285 A6 1.91757 0.00153 -0.00015 0.00794 0.00779 1.92536 A7 1.91757 0.00153 -0.00015 0.00794 0.00779 1.92536 A8 2.34894 -0.00158 -0.00140 -0.00469 -0.00609 2.34285 A9 2.01667 0.00006 0.00155 -0.00325 -0.00170 2.01498 A10 2.11766 0.00018 -0.00027 0.00063 0.00032 2.11798 A11 2.11766 0.00018 -0.00027 0.00063 0.00032 2.11798 A12 2.03395 -0.00042 0.00088 -0.00468 -0.00384 2.03011 D1 -1.66315 -0.00022 0.00130 -0.01146 -0.01015 -1.67331 D2 1.47844 -0.00022 0.00130 -0.01146 -0.01015 1.46829 D3 1.66315 0.00022 -0.00130 0.01146 0.01015 1.67331 D4 -1.47844 0.00022 -0.00130 0.01146 0.01015 -1.46829 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.47844 -0.00022 0.00130 -0.01146 -0.01015 1.46829 D10 -1.47844 0.00022 -0.00130 0.01146 0.01015 -1.46829 D11 -1.66315 -0.00022 0.00130 -0.01146 -0.01015 -1.67331 D12 1.66315 0.00022 -0.00130 0.01146 0.01015 1.67331 Item Value Threshold Converged? Maximum Force 0.006246 0.000450 NO RMS Force 0.001228 0.000300 NO Maximum Displacement 0.034651 0.001800 NO RMS Displacement 0.014690 0.001200 NO Predicted change in Energy=-6.941414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.559870 1.498598 0.010059 2 1 0 -2.635182 1.171677 -0.462062 3 1 0 -4.484559 1.171677 -0.462062 4 6 0 -3.559870 2.496581 1.035041 5 1 0 -3.559870 2.116919 2.060573 6 6 0 -3.559870 3.899434 1.035041 7 1 0 -3.559870 4.279096 2.060573 8 6 0 -3.559870 4.897417 0.010059 9 1 0 -4.484559 5.224338 -0.462062 10 1 0 -2.635182 5.224338 -0.462062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088496 0.000000 3 H 1.088496 1.849377 0.000000 4 C 1.430580 2.202666 2.202666 0.000000 5 H 2.141713 2.848197 2.848197 1.093553 0.000000 6 C 2.610480 3.246079 3.246079 1.402853 2.056472 7 H 3.454820 4.107894 4.107894 2.056472 2.162177 8 C 3.398820 3.867698 3.867698 2.610480 3.454820 9 H 3.867698 4.454690 4.052661 3.246079 4.107894 10 H 3.867698 4.052661 4.454690 3.246079 4.107894 6 7 8 9 10 6 C 0.000000 7 H 1.093553 0.000000 8 C 1.430580 2.141713 0.000000 9 H 2.202666 2.848197 1.088496 0.000000 10 H 2.202666 2.848197 1.088496 1.849377 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H2),X(H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.699410 -0.483745 2 1 0 -0.924688 2.026331 -0.955866 3 1 0 0.924688 2.026331 -0.955866 4 6 0 0.000000 0.701427 0.541238 5 1 0 0.000000 1.081088 1.566770 6 6 0 0.000000 -0.701427 0.541238 7 1 0 0.000000 -1.081088 1.566770 8 6 0 0.000000 -1.699410 -0.483745 9 1 0 0.924688 -2.026331 -0.955866 10 1 0 -0.924688 -2.026331 -0.955866 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4471978 4.8840601 4.1664399 Standard basis: 6-31G (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 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 101.3148208646 Hartrees. NAtoms= 10 NActive= 10 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 18 6 6 18 NBsUse= 48 1.00D-06 NBFU= 18 6 6 18 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) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (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=1663049. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.778654184 A.U. after 10 cycles Convg = 0.1791D-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 0.000000000 -0.000448923 0.000028120 2 1 -0.000239669 0.000001961 -0.000022716 3 1 0.000239669 0.000001961 -0.000022716 4 6 0.000000000 0.002282031 0.000303988 5 1 0.000000000 -0.000259750 -0.000286676 6 6 0.000000000 -0.002282031 0.000303988 7 1 0.000000000 0.000259750 -0.000286676 8 6 0.000000000 0.000448923 0.000028120 9 1 0.000239669 -0.000001961 -0.000022716 10 1 -0.000239669 -0.000001961 -0.000022716 ------------------------------------------------------------------- Cartesian Forces: Max 0.002282031 RMS 0.000620106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001577279 RMS 0.000338721 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.02D-05 DEPred=-6.94D-05 R= 1.16D+00 SS= 1.41D+00 RLast= 3.46D-02 DXNew= 6.3507D-01 1.0388D-01 Trust test= 1.16D+00 RLast= 3.46D-02 DXMaxT set to 3.78D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01942 0.01942 0.02052 0.02058 0.02058 Eigenvalues --- 0.02073 0.02184 0.13366 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.22000 0.25882 Eigenvalues --- 0.35757 0.36064 0.36456 0.36737 0.36737 Eigenvalues --- 0.36737 0.39522 0.43835 0.485011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.13858989D-05 EMin= 1.94238325D-02 Quartic linear search produced a step of 0.19227. Iteration 1 RMS(Cart)= 0.00120163 RMS(Int)= 0.00000552 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000515 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000515 ClnCor: largest displacement from symmetrization is 1.33D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05696 -0.00019 0.00015 -0.00049 -0.00035 2.05661 R2 2.05696 -0.00019 0.00015 -0.00049 -0.00035 2.05661 R3 2.70340 0.00032 0.00011 0.00114 0.00124 2.70465 R4 2.06652 -0.00018 0.00022 -0.00051 -0.00028 2.06623 R5 2.65101 -0.00158 -0.00225 -0.00252 -0.00477 2.64624 R6 2.06652 -0.00018 0.00022 -0.00051 -0.00028 2.06623 R7 2.70340 0.00032 0.00011 0.00114 0.00124 2.70465 R8 2.05696 -0.00019 0.00015 -0.00049 -0.00035 2.05661 R9 2.05696 -0.00019 0.00015 -0.00049 -0.00035 2.05661 A1 2.03011 -0.00019 -0.00074 -0.00122 -0.00197 2.02814 A2 2.11798 0.00009 0.00006 0.00062 0.00067 2.11865 A3 2.11798 0.00009 0.00006 0.00062 0.00067 2.11865 A4 2.01498 -0.00050 -0.00033 -0.00351 -0.00384 2.01113 A5 2.34285 0.00030 -0.00117 0.00249 0.00132 2.34417 A6 1.92536 0.00021 0.00150 0.00102 0.00252 1.92788 A7 1.92536 0.00021 0.00150 0.00102 0.00252 1.92788 A8 2.34285 0.00030 -0.00117 0.00249 0.00132 2.34417 A9 2.01498 -0.00050 -0.00033 -0.00351 -0.00384 2.01113 A10 2.11798 0.00009 0.00006 0.00062 0.00067 2.11865 A11 2.11798 0.00009 0.00006 0.00062 0.00067 2.11865 A12 2.03011 -0.00019 -0.00074 -0.00122 -0.00197 2.02814 D1 -1.67331 -0.00002 -0.00195 -0.00004 -0.00199 -1.67529 D2 1.46829 -0.00002 -0.00195 -0.00004 -0.00199 1.46630 D3 1.67331 0.00002 0.00195 0.00004 0.00199 1.67529 D4 -1.46829 0.00002 0.00195 0.00004 0.00199 -1.46630 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.46829 -0.00002 -0.00195 -0.00004 -0.00199 1.46630 D10 -1.46829 0.00002 0.00195 0.00004 0.00199 -1.46630 D11 -1.67331 -0.00002 -0.00195 -0.00004 -0.00199 -1.67529 D12 1.67331 0.00002 0.00195 0.00004 0.00199 1.67529 Item Value Threshold Converged? Maximum Force 0.001577 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.002396 0.001800 NO RMS Displacement 0.001202 0.001200 NO Predicted change in Energy=-7.891213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.559870 1.498048 0.011094 2 1 0 -2.635905 1.171411 -0.462215 3 1 0 -4.483836 1.171411 -0.462215 4 6 0 -3.559870 2.497843 1.035226 5 1 0 -3.559870 2.115651 2.059658 6 6 0 -3.559870 3.898172 1.035226 7 1 0 -3.559870 4.280363 2.059658 8 6 0 -3.559870 4.897967 0.011094 9 1 0 -4.483835 5.224604 -0.462215 10 1 0 -2.635905 5.224603 -0.462215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088312 0.000000 3 H 1.088312 1.847931 0.000000 4 C 1.431237 2.203512 2.203512 0.000000 5 H 2.139637 2.846953 2.846953 1.093403 0.000000 6 C 2.609491 3.245191 3.245191 1.400328 2.055927 7 H 3.455126 4.108422 4.108422 2.055927 2.164712 8 C 3.399920 3.868456 3.868456 2.609491 3.455126 9 H 3.868456 4.454572 4.053192 3.245191 4.108422 10 H 3.868456 4.053192 4.454572 3.245191 4.108422 6 7 8 9 10 6 C 0.000000 7 H 1.093403 0.000000 8 C 1.431237 2.139637 0.000000 9 H 2.203512 2.846953 1.088312 0.000000 10 H 2.203512 2.846953 1.088312 1.847931 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H2),X(H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.699960 -0.483116 2 1 0 -0.923965 2.026596 -0.956425 3 1 0 0.923965 2.026596 -0.956425 4 6 0 0.000000 0.700164 0.541016 5 1 0 0.000000 1.082356 1.565448 6 6 0 0.000000 -0.700164 0.541016 7 1 0 0.000000 -1.082356 1.565448 8 6 0 0.000000 -1.699960 -0.483116 9 1 0 0.923965 -2.026596 -0.956425 10 1 0 -0.923965 -2.026596 -0.956425 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4719543 4.8837357 4.1668603 Standard basis: 6-31G (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 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 101.3357159131 Hartrees. NAtoms= 10 NActive= 10 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 18 6 6 18 NBsUse= 48 1.00D-06 NBFU= 18 6 6 18 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) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (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=1663049. SCF Done: E(RB3LYP) = -155.778663130 A.U. after 8 cycles Convg = 0.1419D-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 0.000000000 -0.000173698 -0.000166047 2 1 -0.000032725 0.000003108 0.000044473 3 1 0.000032725 0.000003108 0.000044473 4 6 0.000000000 0.000350460 0.000108513 5 1 0.000000000 -0.000096599 -0.000031411 6 6 0.000000000 -0.000350460 0.000108513 7 1 0.000000000 0.000096599 -0.000031411 8 6 0.000000000 0.000173698 -0.000166047 9 1 0.000032725 -0.000003108 0.000044473 10 1 -0.000032725 -0.000003108 0.000044473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350460 RMS 0.000117976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000172165 RMS 0.000066119 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.95D-06 DEPred=-7.89D-06 R= 1.13D+00 SS= 1.41D+00 RLast= 1.06D-02 DXNew= 6.3507D-01 3.1940D-02 Trust test= 1.13D+00 RLast= 1.06D-02 DXMaxT set to 3.78D-01 Eigenvalues --- 0.01942 0.01942 0.02059 0.02059 0.02078 Eigenvalues --- 0.02184 0.02221 0.11327 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16147 0.22000 0.25172 Eigenvalues --- 0.35882 0.36064 0.36737 0.36737 0.36737 Eigenvalues --- 0.36902 0.37743 0.43835 0.505591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.38217843D-07. DIIS coeffs: 1.15877 -0.15877 Iteration 1 RMS(Cart)= 0.00093424 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 4.44D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05661 -0.00005 -0.00006 -0.00006 -0.00012 2.05650 R2 2.05661 -0.00005 -0.00006 -0.00006 -0.00012 2.05650 R3 2.70465 0.00017 0.00020 0.00034 0.00054 2.70519 R4 2.06623 0.00000 -0.00005 0.00010 0.00006 2.06629 R5 2.64624 -0.00009 -0.00076 0.00010 -0.00065 2.64558 R6 2.06623 0.00000 -0.00005 0.00010 0.00006 2.06629 R7 2.70465 0.00017 0.00020 0.00034 0.00054 2.70519 R8 2.05661 -0.00005 -0.00006 -0.00006 -0.00012 2.05650 R9 2.05661 -0.00005 -0.00006 -0.00006 -0.00012 2.05650 A1 2.02814 0.00002 -0.00031 0.00036 0.00005 2.02819 A2 2.11865 -0.00001 0.00011 0.00001 0.00011 2.11876 A3 2.11865 -0.00001 0.00011 0.00001 0.00011 2.11876 A4 2.01113 -0.00015 -0.00061 -0.00056 -0.00117 2.00997 A5 2.34417 0.00008 0.00021 0.00013 0.00034 2.34451 A6 1.92788 0.00006 0.00040 0.00043 0.00083 1.92871 A7 1.92788 0.00006 0.00040 0.00043 0.00083 1.92871 A8 2.34417 0.00008 0.00021 0.00013 0.00034 2.34451 A9 2.01113 -0.00015 -0.00061 -0.00056 -0.00117 2.00997 A10 2.11865 -0.00001 0.00011 0.00001 0.00011 2.11876 A11 2.11865 -0.00001 0.00011 0.00001 0.00011 2.11876 A12 2.02814 0.00002 -0.00031 0.00036 0.00005 2.02819 D1 -1.67529 0.00002 -0.00032 0.00113 0.00081 -1.67448 D2 1.46630 0.00002 -0.00032 0.00113 0.00081 1.46711 D3 1.67529 -0.00002 0.00032 -0.00113 -0.00081 1.67448 D4 -1.46630 -0.00002 0.00032 -0.00113 -0.00081 -1.46711 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.46630 0.00002 -0.00032 0.00113 0.00081 1.46711 D10 -1.46630 -0.00002 0.00032 -0.00113 -0.00081 -1.46711 D11 -1.67529 0.00002 -0.00032 0.00113 0.00081 -1.67448 D12 1.67529 -0.00002 0.00032 -0.00113 -0.00081 1.67448 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.002142 0.001800 NO RMS Displacement 0.000934 0.001200 YES Predicted change in Energy=-4.511256D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.559870 1.497672 0.010969 2 1 0 -2.635943 1.170278 -0.461748 3 1 0 -4.483798 1.170278 -0.461748 4 6 0 -3.559870 2.498016 1.034966 5 1 0 -3.559870 2.114967 2.059109 6 6 0 -3.559870 3.897998 1.034966 7 1 0 -3.559870 4.281048 2.059109 8 6 0 -3.559870 4.898343 0.010969 9 1 0 -4.483798 5.225737 -0.461748 10 1 0 -2.635943 5.225737 -0.461748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088251 0.000000 3 H 1.088251 1.847855 0.000000 4 C 1.431524 2.203789 2.203789 0.000000 5 H 2.139143 2.846191 2.846191 1.093433 0.000000 6 C 2.609624 3.245652 3.245652 1.399982 2.056227 7 H 3.455729 4.109167 4.109167 2.056227 2.166081 8 C 3.400671 3.869828 3.869828 2.609624 3.455729 9 H 3.869828 4.456604 4.055459 3.245652 4.109167 10 H 3.869828 4.055459 4.456604 3.245652 4.109167 6 7 8 9 10 6 C 0.000000 7 H 1.093433 0.000000 8 C 1.431524 2.139143 0.000000 9 H 2.203789 2.846191 1.088251 0.000000 10 H 2.203789 2.846191 1.088251 1.847855 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H2),X(H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.700335 -0.483113 2 1 0 -0.923928 2.027730 -0.955829 3 1 0 0.923928 2.027730 -0.955829 4 6 0 0.000000 0.699991 0.540885 5 1 0 0.000000 1.083041 1.565028 6 6 0 0.000000 -0.699991 0.540885 7 1 0 0.000000 -1.083041 1.565028 8 6 0 0.000000 -1.700335 -0.483113 9 1 0 0.923928 -2.027730 -0.955829 10 1 0 -0.923928 -2.027730 -0.955829 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4810618 4.8815633 4.1656364 Standard basis: 6-31G (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 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 101.3294568412 Hartrees. NAtoms= 10 NActive= 10 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 18 6 6 18 NBsUse= 48 1.00D-06 NBFU= 18 6 6 18 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) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (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=1663049. SCF Done: E(RB3LYP) = -155.778663641 A.U. after 7 cycles Convg = 0.2822D-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 0.000000000 -0.000061712 -0.000074625 2 1 0.000002061 0.000014512 0.000028891 3 1 -0.000002061 0.000014512 0.000028891 4 6 0.000000000 0.000044607 0.000009447 5 1 0.000000000 -0.000005656 0.000007396 6 6 0.000000000 -0.000044607 0.000009447 7 1 0.000000000 0.000005656 0.000007396 8 6 0.000000000 0.000061712 -0.000074625 9 1 -0.000002061 -0.000014512 0.000028891 10 1 0.000002061 -0.000014512 0.000028891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074625 RMS 0.000030157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000037667 RMS 0.000017386 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= -5.11D-07 DEPred=-4.51D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.28D-03 DXMaxT set to 3.78D-01 Eigenvalues --- 0.01942 0.01942 0.02056 0.02059 0.02059 Eigenvalues --- 0.02076 0.02184 0.11489 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16278 0.22000 0.24613 Eigenvalues --- 0.34966 0.36064 0.36479 0.36737 0.36737 Eigenvalues --- 0.36737 0.37223 0.43835 0.495991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.34871274D-08. DIIS coeffs: 1.24122 -0.27356 0.03235 Iteration 1 RMS(Cart)= 0.00030512 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.08D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05650 -0.00002 -0.00002 -0.00004 -0.00005 2.05644 R2 2.05650 -0.00002 -0.00002 -0.00004 -0.00005 2.05644 R3 2.70519 0.00003 0.00009 0.00003 0.00012 2.70530 R4 2.06629 0.00001 0.00002 0.00001 0.00003 2.06632 R5 2.64558 -0.00001 0.00000 -0.00009 -0.00009 2.64549 R6 2.06629 0.00001 0.00002 0.00001 0.00003 2.06632 R7 2.70519 0.00003 0.00009 0.00003 0.00012 2.70530 R8 2.05650 -0.00002 -0.00002 -0.00004 -0.00005 2.05644 R9 2.05650 -0.00002 -0.00002 -0.00004 -0.00005 2.05644 A1 2.02819 0.00004 0.00008 0.00023 0.00031 2.02850 A2 2.11876 -0.00002 0.00001 -0.00011 -0.00010 2.11866 A3 2.11876 -0.00002 0.00001 -0.00011 -0.00010 2.11866 A4 2.00997 -0.00002 -0.00016 0.00002 -0.00014 2.00983 A5 2.34451 0.00003 0.00004 0.00009 0.00013 2.34464 A6 1.92871 -0.00001 0.00012 -0.00011 0.00001 1.92872 A7 1.92871 -0.00001 0.00012 -0.00011 0.00001 1.92872 A8 2.34451 0.00003 0.00004 0.00009 0.00013 2.34464 A9 2.00997 -0.00002 -0.00016 0.00002 -0.00014 2.00983 A10 2.11876 -0.00002 0.00001 -0.00011 -0.00010 2.11866 A11 2.11876 -0.00002 0.00001 -0.00011 -0.00010 2.11866 A12 2.02819 0.00004 0.00008 0.00023 0.00031 2.02850 D1 -1.67448 0.00001 0.00026 0.00005 0.00031 -1.67417 D2 1.46711 0.00001 0.00026 0.00005 0.00031 1.46742 D3 1.67448 -0.00001 -0.00026 -0.00005 -0.00031 1.67417 D4 -1.46711 -0.00001 -0.00026 -0.00005 -0.00031 -1.46742 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.46711 0.00001 0.00026 0.00005 0.00031 1.46742 D10 -1.46711 -0.00001 -0.00026 -0.00005 -0.00031 -1.46742 D11 -1.67448 0.00001 0.00026 0.00005 0.00031 -1.67417 D12 1.67448 -0.00001 -0.00026 -0.00005 -0.00031 1.67417 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000637 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-3.202732D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4315 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0934 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0934 -DE/DX = 0.0 ! ! R7 R(6,8) 1.4315 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0883 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0883 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2067 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.3961 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.3961 -DE/DX = 0.0 ! ! A4 A(1,4,5) 115.1627 -DE/DX = 0.0 ! ! A5 A(1,4,6) 134.3306 -DE/DX = 0.0 ! ! A6 A(5,4,6) 110.5068 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.5068 -DE/DX = 0.0 ! ! A8 A(4,6,8) 134.3306 -DE/DX = 0.0 ! ! A9 A(7,6,8) 115.1627 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.3961 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.3961 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.2067 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -95.9406 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 84.0594 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 95.9406 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -84.0594 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 84.0594 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -84.0594 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -95.9406 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 95.9406 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.559870 1.497672 0.010969 2 1 0 -2.635943 1.170278 -0.461748 3 1 0 -4.483798 1.170278 -0.461748 4 6 0 -3.559870 2.498016 1.034966 5 1 0 -3.559870 2.114967 2.059109 6 6 0 -3.559870 3.897998 1.034966 7 1 0 -3.559870 4.281048 2.059109 8 6 0 -3.559870 4.898343 0.010969 9 1 0 -4.483798 5.225737 -0.461748 10 1 0 -2.635943 5.225737 -0.461748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088251 0.000000 3 H 1.088251 1.847855 0.000000 4 C 1.431524 2.203789 2.203789 0.000000 5 H 2.139143 2.846191 2.846191 1.093433 0.000000 6 C 2.609624 3.245652 3.245652 1.399982 2.056227 7 H 3.455729 4.109167 4.109167 2.056227 2.166081 8 C 3.400671 3.869828 3.869828 2.609624 3.455729 9 H 3.869828 4.456604 4.055459 3.245652 4.109167 10 H 3.869828 4.055459 4.456604 3.245652 4.109167 6 7 8 9 10 6 C 0.000000 7 H 1.093433 0.000000 8 C 1.431524 2.139143 0.000000 9 H 2.203789 2.846191 1.088251 0.000000 10 H 2.203789 2.846191 1.088251 1.847855 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H2),X(H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.700335 -0.483113 2 1 0 -0.923928 2.027730 -0.955829 3 1 0 0.923928 2.027730 -0.955829 4 6 0 0.000000 0.699991 0.540885 5 1 0 0.000000 1.083041 1.565028 6 6 0 0.000000 -0.699991 0.540885 7 1 0 0.000000 -1.083041 1.565028 8 6 0 0.000000 -1.700335 -0.483113 9 1 0 0.923928 -2.027730 -0.955829 10 1 0 -0.923928 -2.027730 -0.955829 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4810618 4.8815633 4.1656364 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.20077 -10.20033 -10.18235 -10.18233 -0.79524 Alpha occ. eigenvalues -- -0.71318 -0.63366 -0.52668 -0.45592 -0.43147 Alpha occ. eigenvalues -- -0.42762 -0.41752 -0.36325 -0.24362 -0.15151 Alpha virt. eigenvalues -- -0.11084 0.00137 0.12310 0.13270 0.14131 Alpha virt. eigenvalues -- 0.19223 0.19581 0.21902 0.28062 0.33085 Alpha virt. eigenvalues -- 0.40402 0.50578 0.55135 0.55366 0.60862 Alpha virt. eigenvalues -- 0.63054 0.63611 0.64316 0.66756 0.72597 Alpha virt. eigenvalues -- 0.72673 0.78065 0.84945 0.90250 0.90475 Alpha virt. eigenvalues -- 0.92851 0.94002 0.96448 0.98033 1.05246 Alpha virt. eigenvalues -- 1.09048 1.19971 1.34056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.265275 0.370220 0.370220 0.465168 -0.059775 -0.066501 2 H 0.370220 0.558596 -0.038471 -0.037023 0.002354 -0.001639 3 H 0.370220 -0.038471 0.558596 -0.037023 0.002354 -0.001639 4 C 0.465168 -0.037023 -0.037023 5.081887 0.391721 0.399031 5 H -0.059775 0.002354 0.002354 0.391721 0.579181 -0.049849 6 C -0.066501 -0.001639 -0.001639 0.399031 -0.049849 5.081887 7 H 0.004221 -0.000128 -0.000128 -0.049849 -0.022201 0.391721 8 C -0.049051 0.000080 0.000080 -0.066501 0.004221 0.465168 9 H 0.000080 -0.000072 0.000173 -0.001639 -0.000128 -0.037023 10 H 0.000080 0.000173 -0.000072 -0.001639 -0.000128 -0.037023 7 8 9 10 1 C 0.004221 -0.049051 0.000080 0.000080 2 H -0.000128 0.000080 -0.000072 0.000173 3 H -0.000128 0.000080 0.000173 -0.000072 4 C -0.049849 -0.066501 -0.001639 -0.001639 5 H -0.022201 0.004221 -0.000128 -0.000128 6 C 0.391721 0.465168 -0.037023 -0.037023 7 H 0.579181 -0.059775 0.002354 0.002354 8 C -0.059775 5.265275 0.370220 0.370220 9 H 0.002354 0.370220 0.558596 -0.038471 10 H 0.002354 0.370220 -0.038471 0.558596 Mulliken atomic charges: 1 1 C -0.299938 2 H 0.145910 3 H 0.145910 4 C -0.144132 5 H 0.152251 6 C -0.144132 7 H 0.152251 8 C -0.299938 9 H 0.145910 10 H 0.145910 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008118 4 C 0.008118 6 C 0.008118 8 C -0.008118 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 333.0154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0129 Tot= 0.0129 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3209 YY= -26.2801 ZZ= -23.3697 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3307 YY= -1.2898 ZZ= 1.6205 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.2051 XYY= 0.0000 XXY= 0.0000 XXZ= -2.6993 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.6941 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.0015 YYYY= -348.3759 ZZZZ= -90.6875 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.5185 XXZZ= -22.1056 YYZZ= -64.2309 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.013294568412D+02 E-N=-5.633730823924D+02 KE= 1.548698271198D+02 Symmetry A1 KE= 7.440119787707D+01 Symmetry A2 KE= 1.968020518011D+00 Symmetry B1 KE= 4.129985233882D+00 Symmetry B2 KE= 7.437062349081D+01 1|1|UNPC-CH-135-26|FOpt|RB3LYP|6-31G|C4H6|LW507|19-Feb-2010|0||# opt=n oeigen b3lyp/6-31g geom=connectivity||Title Card Required||0,1|C,-3.55 98703484,1.4976721562,0.0109685809|H,-2.6359427167,1.1702778082,-0.461 7478115|H,-4.4837980108,1.1702778926,-0.46174781|C,-3.5598703019,2.498 0164185,1.0349661895|H,-3.5598703185,2.1149668273,2.0591093906|C,-3.55 98702379,3.8979984884,1.0349661884|H,-3.5598702196,4.2810480811,2.0591 093889|C,-3.559870193,4.8983427491,0.0109685783|H,-4.4837978255,5.2257 370963,-0.4617478131|H,-2.6359425314,5.2257370119,-0.4617478146||Versi on=IA32W-G09RevA.02|State=1-A1|HF=-155.7786636|RMSD=2.822e-009|RMSF=3. 016e-005|Dipole=0.,0.,-0.0050625|Quadrupole=-0.245863,-0.9589546,1.204 8175,0.,0.,0.|PG=C02V [SGV(C4H2),X(H4)]||@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 19 20:42:43 2010.