Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610483/Gau-11250.inp" -scrdir="/scratch/webmo-5066/610483/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11251. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 9-Apr-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=6,7=1,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- C6H2 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 1.20096 0.0239 0. C 2.74066 0.05454 0. C 3.94162 0.07844 0. C 5.48131 0.10908 0. C 6.68228 0.13298 0. H 7.77206 0.15467 0. H -1.08978 -0.02169 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2012 estimate D2E/DX2 ! ! R2 R(1,8) 1.09 estimate D2E/DX2 ! ! R3 R(2,3) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.2012 estimate D2E/DX2 ! ! R5 R(4,5) 1.54 estimate D2E/DX2 ! ! R6 R(5,6) 1.2012 estimate D2E/DX2 ! ! R7 R(6,7) 1.09 estimate D2E/DX2 ! ! A1 L(2,1,8,-3,-1) 180.0 estimate D2E/DX2 ! ! A2 L(1,2,3,-3,-1) 180.0 estimate D2E/DX2 ! ! A3 L(2,3,4,-3,-1) 180.0 estimate D2E/DX2 ! ! A4 L(3,4,5,-3,-1) 180.0 estimate D2E/DX2 ! ! A5 L(4,5,6,-3,-1) 180.0 estimate D2E/DX2 ! ! A6 L(5,6,7,-3,-1) 180.0 estimate D2E/DX2 ! ! A7 L(2,1,8,-2,-2) 180.0 estimate D2E/DX2 ! ! A8 L(1,2,3,-2,-2) 180.0 estimate D2E/DX2 ! ! A9 L(2,3,4,-2,-2) 180.0 estimate D2E/DX2 ! ! A10 L(3,4,5,-2,-2) 180.0 estimate D2E/DX2 ! ! A11 L(4,5,6,-2,-2) 180.0 estimate D2E/DX2 ! ! A12 L(5,6,7,-2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 29 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 1.200962 0.023900 0.000000 3 6 0 2.740657 0.054540 0.000000 4 6 0 3.941620 0.078440 0.000000 5 6 0 5.481315 0.109081 0.000000 6 6 0 6.682277 0.132981 0.000000 7 1 0 7.772061 0.154668 -0.000000 8 1 0 -1.089784 -0.021687 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.201200 0.000000 3 C 2.741200 1.540000 0.000000 4 C 3.942400 2.741200 1.201200 0.000000 5 C 5.482400 4.281200 2.741200 1.540000 0.000000 6 C 6.683600 5.482400 3.942400 2.741200 1.201200 7 H 7.773600 6.572400 5.032400 3.831200 2.291200 8 H 1.090000 2.291200 3.831200 5.032400 6.572400 6 7 8 6 C 0.000000 7 H 1.090000 0.000000 8 H 7.773600 8.863600 0.000000 Stoichiometry C6H2 Framework group D*H[C*(HCCC.CCCH)] Deg. of freedom 4 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 -0.000000 3.341800 2 6 0 -0.000000 -0.000000 2.140600 3 6 0 -0.000000 -0.000000 0.600600 4 6 0 0.000000 -0.000000 -0.600600 5 6 0 0.000000 -0.000000 -2.140600 6 6 0 0.000000 -0.000000 -3.341800 7 1 0 0.000000 0.000000 -4.431800 8 1 0 -0.000000 0.000000 4.431800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.1856636 1.1856636 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 26 symmetry adapted cartesian basis functions of B1U symmetry. There are 9 symmetry adapted cartesian basis functions of B2U symmetry. There are 9 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. 94 basis functions, 176 primitive gaussians, 94 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 137.3912459924 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 2.80D-05 NBF= 26 3 9 9 3 26 9 9 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 26 3 9 9 3 26 9 9 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) Virtual (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (PIG) (PIG) (DLTG) (DLTG) (SGG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=11393307. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.597440212 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0124 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) Virtual (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -10.24555 -10.24309 -10.23633 -10.23633 -10.21590 Alpha occ. eigenvalues -- -10.21590 -0.80145 -0.77396 -0.75045 -0.61602 Alpha occ. eigenvalues -- -0.57113 -0.52501 -0.50710 -0.35843 -0.35843 Alpha occ. eigenvalues -- -0.31512 -0.31512 -0.26452 -0.26452 Alpha virt. eigenvalues -- -0.03754 -0.03754 0.06129 0.06129 0.07852 Alpha virt. eigenvalues -- 0.09670 0.12864 0.17771 0.17771 0.18149 Alpha virt. eigenvalues -- 0.41348 0.42357 0.45131 0.47313 0.49089 Alpha virt. eigenvalues -- 0.49089 0.52332 0.52332 0.57418 0.57418 Alpha virt. eigenvalues -- 0.66318 0.66318 0.71425 0.71883 0.72904 Alpha virt. eigenvalues -- 0.72904 0.79684 0.87221 0.87221 0.90053 Alpha virt. eigenvalues -- 0.97038 0.97501 1.12454 1.14283 1.30671 Alpha virt. eigenvalues -- 1.30671 1.44623 1.46509 1.46509 1.51365 Alpha virt. eigenvalues -- 1.51365 1.52176 1.54268 1.54268 1.56216 Alpha virt. eigenvalues -- 1.56216 1.63447 1.75273 1.75273 1.83469 Alpha virt. eigenvalues -- 1.85047 1.85047 1.92889 1.92889 1.99139 Alpha virt. eigenvalues -- 1.99139 2.12918 2.14481 2.22654 2.22654 Alpha virt. eigenvalues -- 2.32981 2.57119 2.58877 2.58877 2.96574 Alpha virt. eigenvalues -- 2.96574 2.97356 3.26261 3.56603 3.87560 Alpha virt. eigenvalues -- 3.96189 4.18869 4.19270 4.82823 5.34431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.889886 0.559165 -0.652472 -0.109158 -0.000907 -0.000009 2 C 0.559165 5.328390 0.062490 -0.775757 -0.026577 -0.000907 3 C -0.652472 0.062490 8.028415 -0.515029 -0.775757 -0.109158 4 C -0.109158 -0.775757 -0.515029 8.028415 0.062490 -0.652472 5 C -0.000907 -0.026577 -0.775757 0.062490 5.328390 0.559165 6 C -0.000009 -0.000907 -0.109158 -0.652472 0.559165 6.889886 7 H 0.000000 0.000000 0.000189 0.004215 0.056780 0.311190 8 H 0.311190 0.056780 0.004215 0.000189 0.000000 0.000000 7 8 1 C 0.000000 0.311190 2 C 0.000000 0.056780 3 C 0.000189 0.004215 4 C 0.004215 0.000189 5 C 0.056780 0.000000 6 C 0.311190 0.000000 7 H 0.383456 0.000000 8 H 0.000000 0.383456 Mulliken charges: 1 1 C -0.997693 2 C 0.796416 3 C -0.042892 4 C -0.042892 5 C 0.796416 6 C -0.997693 7 H 0.244169 8 H 0.244169 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.753524 2 C 0.796416 3 C -0.042892 4 C -0.042892 5 C 0.796416 6 C -0.753524 Electronic spatial extent (au): = 892.3896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8089 YY= -34.8089 ZZ= -13.4135 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1318 YY= -7.1318 ZZ= 14.2636 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.5448 YYYY= -35.5448 ZZZZ= -601.9020 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.8483 XXZZ= -220.0652 YYZZ= -220.0652 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.373912459924D+02 E-N=-8.059355524775D+02 KE= 2.267761288502D+02 Symmetry AG KE= 1.084577371596D+02 Symmetry B1G KE= 8.972999099903D-34 Symmetry B2G KE= 2.231207283341D+00 Symmetry B3G KE= 2.231207283341D+00 Symmetry AU KE= 9.312982462732D-34 Symmetry B1U KE= 1.046820665063D+02 Symmetry B2U KE= 4.586955308791D+00 Symmetry B3U KE= 4.586955308791D+00 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 -0.029882631 -0.000594679 0.000000000 2 6 0.115944919 0.002307362 -0.000000000 3 6 -0.122853627 -0.002444848 0.000000000 4 6 0.122853627 0.002444848 -0.000000000 5 6 -0.115944919 -0.002307362 0.000000000 6 6 0.029882631 0.000594679 -0.000000000 7 1 -0.017231345 -0.000342912 0.000000000 8 1 0.017231345 0.000342912 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.122853627 RMS 0.049781105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103314084 RMS 0.034522804 Search for a local minimum. Step number 1 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 1.04222 R2 0.00000 0.34813 R3 0.00000 0.00000 0.28519 R4 0.00000 0.00000 0.00000 1.04222 R5 0.00000 0.00000 0.00000 0.00000 0.28519 R6 0.00000 0.00000 0.00000 0.00000 0.00000 R7 0.00000 0.00000 0.00000 0.00000 0.00000 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 A11 0.00000 0.00000 0.00000 0.00000 0.00000 A12 0.00000 0.00000 0.00000 0.00000 0.00000 R6 R7 A1 A2 A3 R6 1.04222 R7 0.00000 0.34813 A1 0.00000 0.00000 0.00235 A2 0.00000 0.00000 0.00000 0.00237 A3 0.00000 0.00000 0.00000 0.00000 0.04718 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 A11 0.00000 0.00000 0.00000 0.00000 0.00000 A12 0.00000 0.00000 0.00000 0.00000 0.00000 A4 A5 A6 A7 A8 A4 0.00237 A5 0.00000 0.04718 A6 0.00000 0.00000 0.00235 A7 0.00000 0.00000 0.00000 0.00235 A8 0.00000 0.00000 0.00000 0.00000 0.00237 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 A11 0.00000 0.00000 0.00000 0.00000 0.00000 A12 0.00000 0.00000 0.00000 0.00000 0.00000 A9 A10 A11 A12 A9 0.04718 A10 0.00000 0.00237 A11 0.00000 0.00000 0.04718 A12 0.00000 0.00000 0.00000 0.00235 ITU= 0 Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.04718 0.04718 Eigenvalues --- 0.04718 0.04718 0.28519 0.28519 0.34813 Eigenvalues --- 0.34813 1.04222 1.04222 1.04222 RFO step: Lambda=-6.33316641D-02 EMin= 2.34830141D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.707 Iteration 1 RMS(Cart)= 0.11162997 RMS(Int)= 0.00315012 Iteration 2 RMS(Cart)= 0.00545617 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.24D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26994 0.01265 0.00000 0.00810 0.00810 2.27804 R2 2.05980 -0.01723 0.00000 -0.02963 -0.02963 2.03017 R3 2.91018 -0.10331 0.00000 -0.20971 -0.20971 2.70047 R4 2.26994 0.01956 0.00000 0.01252 0.01252 2.28246 R5 2.91018 -0.10331 0.00000 -0.20971 -0.20971 2.70047 R6 2.26994 0.01265 0.00000 0.00810 0.00810 2.27804 R7 2.05980 -0.01723 0.00000 -0.02963 -0.02963 2.03017 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 A9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.103314 0.000450 NO RMS Force 0.034523 0.000300 NO Maximum Displacement 0.224941 0.001800 NO RMS Displacement 0.117075 0.001200 NO Predicted change in Energy=-3.180536D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103356 0.002057 0.000000 2 6 0 1.308602 0.026042 0.000000 3 6 0 2.737346 0.054475 -0.000000 4 6 0 3.944931 0.078506 -0.000000 5 6 0 5.373675 0.106939 -0.000000 6 6 0 6.578921 0.130924 -0.000000 7 1 0 7.653028 0.152299 -0.000000 8 1 0 -0.970751 -0.019318 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.205485 0.000000 3 C 2.634511 1.429027 0.000000 4 C 3.842336 2.636851 1.207825 0.000000 5 C 5.271363 4.065878 2.636851 1.429027 0.000000 6 C 6.476847 5.271363 3.842336 2.634511 1.205485 7 H 7.551167 6.345682 4.916655 3.708831 2.279804 8 H 1.074319 2.279804 3.708831 4.916655 6.345682 6 7 8 6 C 0.000000 7 H 1.074319 0.000000 8 H 7.551167 8.625486 0.000000 Stoichiometry C6H2 Framework group D*H[C*(HCCC.CCCH)] Deg. of freedom 4 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 -0.000000 3.238424 2 6 0 0.000000 -0.000000 2.032939 3 6 0 0.000000 -0.000000 0.603912 4 6 0 0.000000 -0.000000 -0.603912 5 6 0 0.000000 -0.000000 -2.032939 6 6 0 0.000000 -0.000000 -3.238424 7 1 0 -0.000000 0.000000 -4.312743 8 1 0 -0.000000 0.000000 4.312743 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.2725811 1.2725811 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 26 symmetry adapted cartesian basis functions of B1U symmetry. There are 9 symmetry adapted cartesian basis functions of B2U symmetry. There are 9 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. 94 basis functions, 176 primitive gaussians, 94 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 141.3257778271 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 1.67D-05 NBF= 26 3 9 9 3 26 9 9 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 26 3 9 9 3 26 9 9 Initial guess from the checkpoint file: "/scratch/webmo-5066/610483/Gau-11251.chk" 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 (SGG) (SGU) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) Virtual (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=11393307. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.632301280 A.U. after 13 cycles NFock= 13 Conv=0.11D-08 -V/T= 2.0108 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 -0.017341420 -0.000345103 0.000000000 2 6 0.063163434 0.001256984 -0.000000000 3 6 -0.070898357 -0.001410913 0.000000000 4 6 0.070898357 0.001410913 -0.000000000 5 6 -0.063163434 -0.001256984 0.000000000 6 6 0.017341420 0.000345103 -0.000000000 7 1 -0.006017807 -0.000119757 0.000000000 8 1 0.006017807 0.000119757 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.070898357 RMS 0.027923764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051850084 RMS 0.017872709 Search for a local minimum. Step number 2 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.49D-02 DEPred=-3.18D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.10D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.03956 R2 0.00268 0.34968 R3 0.01635 0.00218 0.26648 R4 -0.00421 0.00493 0.02886 1.03569 R5 0.01635 0.00218 -0.01871 0.02886 0.26648 R6 -0.00266 0.00268 0.01635 -0.00421 0.01635 R7 0.00268 0.00155 0.00218 0.00493 0.00218 A1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 -0.00000 0.00000 0.00000 -0.00000 0.00000 A3 -0.00000 0.00000 0.00000 -0.00000 0.00000 A4 -0.00000 0.00000 0.00000 -0.00000 0.00000 A5 -0.00000 0.00000 0.00000 -0.00000 0.00000 A6 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A7 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A8 -0.00000 0.00000 0.00000 -0.00000 0.00000 A9 -0.00000 0.00000 0.00000 -0.00000 0.00000 A10 -0.00000 0.00000 0.00000 -0.00000 0.00000 A11 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A12 0.00000 -0.00000 -0.00000 0.00000 -0.00000 R6 R7 A1 A2 A3 R6 1.03956 R7 0.00268 0.34968 A1 0.00000 -0.00000 0.00235 A2 -0.00000 0.00000 -0.00000 0.00237 A3 -0.00000 0.00000 -0.00000 0.00000 0.04718 A4 -0.00000 0.00000 -0.00000 0.00000 0.00000 A5 -0.00000 0.00000 -0.00000 0.00000 0.00000 A6 0.00000 -0.00000 -0.00000 0.00000 0.00000 A7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A8 -0.00000 0.00000 -0.00000 0.00000 0.00000 A9 -0.00000 0.00000 -0.00000 0.00000 0.00000 A10 -0.00000 0.00000 -0.00000 0.00000 0.00000 A11 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A4 A5 A6 A7 A8 A4 0.00237 A5 0.00000 0.04718 A6 0.00000 0.00000 0.00235 A7 -0.00000 -0.00000 -0.00000 0.00235 A8 0.00000 0.00000 0.00000 -0.00000 0.00237 A9 0.00000 0.00000 0.00000 -0.00000 0.00000 A10 0.00000 0.00000 0.00000 -0.00000 0.00000 A11 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A12 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A9 A10 A11 A12 A9 0.04718 A10 0.00000 0.00237 A11 -0.00000 -0.00000 0.04718 A12 -0.00000 -0.00000 0.00000 0.00235 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.04718 0.04718 Eigenvalues --- 0.04718 0.04718 0.24417 0.28519 0.34813 Eigenvalues --- 0.35124 1.03390 1.04222 1.04229 RFO step: Lambda=-5.64327483D-04 EMin= 2.34830141D-03 Quartic linear search produced a step of 0.63519. Iteration 1 RMS(Cart)= 0.06522550 RMS(Int)= 0.00000007 SLEqS3 Cycle: 241 Max:0.807958E-07 RMS:0.509625E-07 Conv:0.816900E-13 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.97D-07 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27804 0.01133 0.00514 0.00945 0.01460 2.29263 R2 2.03017 -0.00602 -0.01882 0.01062 -0.00820 2.02197 R3 2.70047 -0.05185 -0.13321 -0.00198 -0.13519 2.56528 R4 2.28246 0.01906 0.00795 0.01705 0.02500 2.30746 R5 2.70047 -0.05185 -0.13321 -0.00198 -0.13519 2.56528 R6 2.27804 0.01133 0.00514 0.00945 0.01460 2.29263 R7 2.03017 -0.00602 -0.01882 0.01062 -0.00820 2.02197 A1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A7 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.051850 0.000450 NO RMS Force 0.017873 0.000300 NO Maximum Displacement 0.122665 0.001800 NO RMS Displacement 0.065225 0.001200 NO Predicted change in Energy=-1.014933D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160544 0.003195 0.000000 2 6 0 1.373513 0.027334 0.000000 3 6 0 2.730732 0.054343 -0.000000 4 6 0 3.951545 0.078638 -0.000000 5 6 0 5.308764 0.105647 -0.000000 6 6 0 6.521733 0.129786 -0.000000 7 1 0 7.591501 0.151075 -0.000000 8 1 0 -0.909224 -0.018094 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.213209 0.000000 3 C 2.570697 1.357487 0.000000 4 C 3.791752 2.578542 1.221055 0.000000 5 C 5.149239 3.936029 2.578542 1.357487 0.000000 6 C 6.362448 5.149239 3.791752 2.570697 1.213209 7 H 7.432428 6.219219 4.861731 3.640676 2.283189 8 H 1.069980 2.283189 3.640676 4.861731 6.219219 6 7 8 6 C 0.000000 7 H 1.069980 0.000000 8 H 7.432428 8.502408 0.000000 Stoichiometry C6H2 Framework group D*H[C*(HCCC.CCCH)] Deg. of freedom 4 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 -0.000000 3.181224 2 6 0 -0.000000 -0.000000 1.968015 3 6 0 -0.000000 -0.000000 0.610528 4 6 0 0.000000 -0.000000 -0.610528 5 6 0 0.000000 -0.000000 -1.968015 6 6 0 0.000000 -0.000000 -3.181224 7 1 0 0.000000 0.000000 -4.251204 8 1 0 -0.000000 0.000000 4.251204 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.3257143 1.3257143 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 26 symmetry adapted cartesian basis functions of B1U symmetry. There are 9 symmetry adapted cartesian basis functions of B2U symmetry. There are 9 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. 94 basis functions, 176 primitive gaussians, 94 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 143.6568012248 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 1.23D-05 NBF= 26 3 9 9 3 26 9 9 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 26 3 9 9 3 26 9 9 Initial guess from the checkpoint file: "/scratch/webmo-5066/610483/Gau-11251.chk" 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 (SGG) (SGU) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) Virtual (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=11393307. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.640009668 A.U. after 13 cycles NFock= 13 Conv=0.81D-09 -V/T= 2.0097 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 -0.006029433 -0.000119989 0.000000000 2 6 0.000623756 0.000012413 -0.000000000 3 6 -0.002193683 -0.000043655 0.000000000 4 6 0.002193683 0.000043655 -0.000000000 5 6 -0.000623756 -0.000012413 0.000000000 6 6 0.006029433 0.000119989 -0.000000000 7 1 -0.002763527 -0.000054996 0.000000000 8 1 0.002763527 0.000054996 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006029433 RMS 0.002025091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004836790 RMS 0.001973281 Search for a local minimum. Step number 3 out of a maximum of 29 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= -7.71D-03 DEPred=-1.01D-02 R= 7.59D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 8.4853D-01 5.8279D-01 Trust test= 7.59D-01 RLast= 1.94D-01 DXMaxT set to 5.83D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.03486 R2 0.00466 0.34878 R3 0.02429 0.00269 0.35032 R4 -0.01185 0.00802 0.04024 1.02326 R5 0.02429 0.00269 0.06513 0.04024 0.35032 R6 -0.00737 0.00466 0.02429 -0.01185 0.02429 R7 0.00466 0.00065 0.00269 0.00802 0.00269 A1 -0.00000 0.00000 0.00000 -0.00000 0.00000 A2 0.00000 0.00000 -0.00000 0.00000 -0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 -0.00000 0.00000 0.00000 -0.00000 0.00000 A7 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 -0.00000 0.00000 0.00000 -0.00000 0.00000 A11 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A12 -0.00000 0.00000 0.00000 -0.00000 0.00000 R6 R7 A1 A2 A3 R6 1.03486 R7 0.00466 0.34878 A1 -0.00000 0.00000 0.00235 A2 0.00000 0.00000 -0.00000 0.00237 A3 0.00000 0.00000 0.00000 0.00000 0.04718 A4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A5 0.00000 0.00000 0.00000 -0.00000 0.00000 A6 -0.00000 0.00000 -0.00000 0.00000 0.00000 A7 -0.00000 -0.00000 -0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 -0.00000 0.00000 A9 0.00000 0.00000 0.00000 -0.00000 0.00000 A10 -0.00000 0.00000 -0.00000 0.00000 0.00000 A11 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A12 -0.00000 0.00000 -0.00000 0.00000 0.00000 A4 A5 A6 A7 A8 A4 0.00237 A5 -0.00000 0.04718 A6 0.00000 0.00000 0.00235 A7 0.00000 0.00000 -0.00000 0.00235 A8 -0.00000 0.00000 0.00000 0.00000 0.00237 A9 -0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 -0.00000 -0.00000 0.00000 A11 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A12 0.00000 0.00000 -0.00000 -0.00000 0.00000 A9 A10 A11 A12 A9 0.04718 A10 0.00000 0.00237 A11 -0.00000 -0.00000 0.04718 A12 0.00000 -0.00000 -0.00000 0.00235 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.04718 0.04718 Eigenvalues --- 0.04718 0.04718 0.28519 0.34813 0.34886 Eigenvalues --- 0.40637 1.01812 1.04222 1.04228 RFO step: Lambda=-1.03048375D-04 EMin= 2.34830141D-03 Quartic linear search produced a step of -0.02485. Iteration 1 RMS(Cart)= 0.00426604 RMS(Int)= 0.00000001 SLEqS3 Cycle: 241 Max:0.222757E-07 RMS:0.104939E-07 Conv:0.228164E-13 SLEqS3 Cycle: 241 Max:0.214192E-07 RMS:0.101318E-07 Conv:0.228164E-13 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.73D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29263 0.00327 -0.00036 0.00346 0.00309 2.29573 R2 2.02197 -0.00276 0.00020 -0.00842 -0.00822 2.01375 R3 2.56528 0.00264 0.00336 0.00169 0.00505 2.57033 R4 2.30746 0.00484 -0.00062 0.00520 0.00458 2.31203 R5 2.56528 0.00264 0.00336 0.00169 0.00505 2.57033 R6 2.29263 0.00327 -0.00036 0.00346 0.00309 2.29573 R7 2.02197 -0.00276 0.00020 -0.00842 -0.00822 2.01375 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A5 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 A6 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A10 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004837 0.000450 NO RMS Force 0.001973 0.000300 NO Maximum Displacement 0.010432 0.001800 NO RMS Displacement 0.004266 0.001200 NO Predicted change in Energy=-5.820707D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155024 0.003085 0.000000 2 6 0 1.369630 0.027256 0.000000 3 6 0 2.729521 0.054319 -0.000000 4 6 0 3.952755 0.078662 -0.000000 5 6 0 5.312647 0.105724 -0.000000 6 6 0 6.527253 0.129896 -0.000000 7 1 0 7.592674 0.151098 -0.000000 8 1 0 -0.910397 -0.018117 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.214847 0.000000 3 C 2.575007 1.360161 0.000000 4 C 3.798484 2.583637 1.223476 0.000000 5 C 5.158644 3.943798 2.583637 1.360161 0.000000 6 C 6.373491 5.158644 3.798484 2.575007 1.214847 7 H 7.439123 6.224276 4.864115 3.640639 2.280478 8 H 1.065631 2.280478 3.640639 4.864115 6.224276 6 7 8 6 C 0.000000 7 H 1.065631 0.000000 8 H 7.439123 8.504754 0.000000 Stoichiometry C6H2 Framework group D*H[C*(HCCC.CCCH)] Deg. of freedom 4 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.000000 3.186746 2 6 0 0.000000 0.000000 1.971899 3 6 0 0.000000 0.000000 0.611738 4 6 0 0.000000 0.000000 -0.611738 5 6 0 0.000000 0.000000 -1.971899 6 6 0 0.000000 0.000000 -3.186746 7 1 0 -0.000000 -0.000000 -4.252377 8 1 0 -0.000000 -0.000000 4.252377 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.3213236 1.3213236 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 26 symmetry adapted cartesian basis functions of B1U symmetry. There are 9 symmetry adapted cartesian basis functions of B2U symmetry. There are 9 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. 94 basis functions, 176 primitive gaussians, 94 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 143.4537483657 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 1.27D-05 NBF= 26 3 9 9 3 26 9 9 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 26 3 9 9 3 26 9 9 Initial guess from the checkpoint file: "/scratch/webmo-5066/610483/Gau-11251.chk" 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 (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) Virtual (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=11393307. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.640058944 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0099 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 0.000903514 0.000017980 -0.000000000 2 6 0.000063683 0.000001267 -0.000000000 3 6 -0.000184319 -0.000003668 0.000000000 4 6 0.000184319 0.000003668 -0.000000000 5 6 -0.000063683 -0.000001267 0.000000000 6 6 -0.000903514 -0.000017980 0.000000000 7 1 0.000665977 0.000013253 -0.000000000 8 1 -0.000665977 -0.000013253 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903514 RMS 0.000328938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000666109 RMS 0.000250841 Search for a local minimum. Step number 4 out of a maximum of 29 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= -4.93D-05 DEPred=-5.82D-05 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 9.8013D-01 4.5117D-02 Trust test= 8.47D-01 RLast= 1.50D-02 DXMaxT set to 5.83D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.03137 R2 -0.00666 0.37057 R3 0.03438 -0.01473 0.36602 R4 -0.02405 -0.00235 0.05058 0.99510 R5 0.03438 -0.01473 0.08083 0.05058 0.36602 R6 -0.01086 -0.00666 0.03438 -0.02405 0.03438 R7 -0.00666 0.02244 -0.01473 -0.00235 -0.01473 A1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 0.00000 -0.00000 0.00000 0.00000 0.00000 A3 0.00000 -0.00000 0.00000 0.00000 0.00000 A4 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A5 0.00000 -0.00000 0.00000 0.00000 0.00000 A6 -0.00000 0.00000 0.00000 -0.00000 0.00000 A7 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A8 0.00000 -0.00000 0.00000 0.00000 0.00000 A9 0.00000 -0.00000 0.00000 0.00000 0.00000 A10 0.00000 -0.00000 0.00000 0.00000 0.00000 A11 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A12 -0.00000 0.00000 0.00000 -0.00000 0.00000 R6 R7 A1 A2 A3 R6 1.03137 R7 -0.00666 0.37057 A1 -0.00000 0.00000 0.00235 A2 0.00000 -0.00000 -0.00000 0.00237 A3 0.00000 -0.00000 -0.00000 0.00000 0.04718 A4 -0.00000 0.00000 -0.00000 0.00000 0.00000 A5 0.00000 -0.00000 -0.00000 0.00000 0.00000 A6 -0.00000 0.00000 -0.00000 0.00000 0.00000 A7 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A8 0.00000 -0.00000 -0.00000 0.00000 0.00000 A9 0.00000 -0.00000 -0.00000 0.00000 0.00000 A10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A11 -0.00000 0.00000 0.00000 -0.00000 -0.00000 A12 -0.00000 0.00000 -0.00000 0.00000 0.00000 A4 A5 A6 A7 A8 A4 0.00237 A5 0.00000 0.04718 A6 0.00000 0.00000 0.00235 A7 0.00000 0.00000 -0.00000 0.00235 A8 -0.00000 0.00000 0.00000 0.00000 0.00237 A9 -0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 -0.00000 -0.00000 -0.00000 0.00000 A11 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A12 0.00000 0.00000 -0.00000 -0.00000 0.00000 A9 A10 A11 A12 A9 0.04718 A10 0.00000 0.00237 A11 -0.00000 -0.00000 0.04718 A12 0.00000 -0.00000 -0.00000 0.00235 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.04718 0.04718 Eigenvalues --- 0.04718 0.04718 0.28519 0.34813 0.37816 Eigenvalues --- 0.44307 0.98943 1.04222 1.04481 RFO step: Lambda=-6.45398113D-07 EMin= 2.34830141D-03 Quartic linear search produced a step of -0.12242. Iteration 1 RMS(Cart)= 0.00042134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.38D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29573 -0.00024 -0.00038 0.00020 -0.00018 2.29555 R2 2.01375 0.00067 0.00101 0.00064 0.00165 2.01540 R3 2.57033 -0.00030 -0.00062 0.00009 -0.00053 2.56980 R4 2.31203 -0.00012 -0.00056 0.00050 -0.00006 2.31197 R5 2.57033 -0.00030 -0.00062 0.00009 -0.00053 2.56980 R6 2.29573 -0.00024 -0.00038 0.00020 -0.00018 2.29555 R7 2.01375 0.00067 0.00101 0.00064 0.00165 2.01540 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000666 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.000908 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-1.304006D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155415 0.003093 0.000000 2 6 0 1.369927 0.027262 0.000000 3 6 0 2.729538 0.054319 -0.000000 4 6 0 3.952739 0.078661 -0.000000 5 6 0 5.312350 0.105718 -0.000000 6 6 0 6.526862 0.129888 -0.000000 7 1 0 7.593154 0.151108 -0.000000 8 1 0 -0.910877 -0.018127 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.214753 0.000000 3 C 2.574633 1.359880 0.000000 4 C 3.798076 2.583323 1.223442 0.000000 5 C 5.157956 3.943203 2.583323 1.359880 0.000000 6 C 6.372709 5.157956 3.798076 2.574633 1.214753 7 H 7.439212 6.224459 4.864578 3.641136 2.281256 8 H 1.066503 2.281256 3.641136 4.864578 6.224459 6 7 8 6 C 0.000000 7 H 1.066503 0.000000 8 H 7.439212 8.505715 0.000000 Stoichiometry C6H2 Framework group D*H[C*(HCCC.CCCH)] Deg. of freedom 4 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 -0.000000 3.186355 2 6 0 0.000000 -0.000000 1.971602 3 6 0 0.000000 -0.000000 0.611721 4 6 0 0.000000 -0.000000 -0.611721 5 6 0 0.000000 -0.000000 -1.971602 6 6 0 0.000000 -0.000000 -3.186355 7 1 0 0.000000 0.000000 -4.252857 8 1 0 -0.000000 0.000000 4.252857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.3216007 1.3216007 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 26 symmetry adapted cartesian basis functions of B1U symmetry. There are 9 symmetry adapted cartesian basis functions of B2U symmetry. There are 9 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. 94 basis functions, 176 primitive gaussians, 94 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 143.4632453429 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 1.27D-05 NBF= 26 3 9 9 3 26 9 9 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 26 3 9 9 3 26 9 9 Initial guess from the checkpoint file: "/scratch/webmo-5066/610483/Gau-11251.chk" 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 (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) Virtual (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=11393307. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.640060218 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0099 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 -0.000013231 -0.000000263 0.000000000 2 6 0.000010267 0.000000204 -0.000000000 3 6 -0.000010207 -0.000000203 0.000000000 4 6 0.000010207 0.000000203 -0.000000000 5 6 -0.000010267 -0.000000204 0.000000000 6 6 0.000013231 0.000000263 -0.000000000 7 1 -0.000025408 -0.000000506 0.000000000 8 1 0.000025408 0.000000506 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025408 RMS 0.000009268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025413 RMS 0.000012022 Search for a local minimum. Step number 5 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.27D-06 DEPred=-1.30D-06 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 2.46D-03 DXNew= 9.8013D-01 7.3792D-03 Trust test= 9.77D-01 RLast= 2.46D-03 DXMaxT set to 5.83D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.02746 R2 -0.00397 0.38088 R3 0.03312 -0.00866 0.36445 R4 -0.02846 0.00156 0.05351 0.98873 R5 0.03312 -0.00866 0.07927 0.05351 0.36445 R6 -0.01476 -0.00397 0.03312 -0.02846 0.03312 R7 -0.00397 0.03275 -0.00866 0.00156 -0.00866 A1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 0.00000 -0.00000 0.00000 0.00000 0.00000 A3 0.00000 -0.00000 0.00000 0.00000 0.00000 A4 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A5 0.00000 -0.00000 0.00000 0.00000 0.00000 A6 -0.00000 0.00000 0.00000 -0.00000 0.00000 A7 0.00000 -0.00000 0.00000 0.00000 0.00000 A8 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A9 0.00000 -0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 A11 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A12 -0.00000 0.00000 0.00000 -0.00000 0.00000 R6 R7 A1 A2 A3 R6 1.02746 R7 -0.00397 0.38088 A1 0.00000 -0.00000 0.00235 A2 0.00000 -0.00000 -0.00000 0.00237 A3 0.00000 -0.00000 -0.00000 -0.00000 0.04718 A4 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A5 0.00000 -0.00000 -0.00000 -0.00000 0.00000 A6 -0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A8 -0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 -0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 A11 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A12 -0.00000 0.00000 0.00000 0.00000 -0.00000 A4 A5 A6 A7 A8 A4 0.00237 A5 -0.00000 0.04718 A6 0.00000 0.00000 0.00235 A7 -0.00000 -0.00000 0.00000 0.00235 A8 0.00000 0.00000 -0.00000 0.00000 0.00237 A9 0.00000 0.00000 0.00000 0.00000 -0.00000 A10 0.00000 0.00000 -0.00000 0.00000 -0.00000 A11 0.00000 -0.00000 -0.00000 -0.00000 0.00000 A12 0.00000 0.00000 -0.00000 0.00000 -0.00000 A9 A10 A11 A12 A9 0.04718 A10 -0.00000 0.00237 A11 -0.00000 -0.00000 0.04718 A12 0.00000 -0.00000 -0.00000 0.00235 ITU= 1 1 1 1 0 Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.04718 0.04718 Eigenvalues --- 0.04718 0.04718 0.28519 0.34813 0.40180 Eigenvalues --- 0.43646 0.97757 1.04222 1.04294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.25959997D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97485 0.02515 Iteration 1 RMS(Cart)= 0.00004954 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.67D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29555 -0.00001 0.00000 -0.00001 -0.00001 2.29554 R2 2.01540 -0.00003 -0.00004 -0.00002 -0.00006 2.01533 R3 2.56980 -0.00002 0.00001 -0.00006 -0.00005 2.56975 R4 2.31197 -0.00001 0.00000 -0.00001 -0.00001 2.31196 R5 2.56980 -0.00002 0.00001 -0.00006 -0.00005 2.56975 R6 2.29555 -0.00001 0.00000 -0.00001 -0.00001 2.29554 R7 2.01540 -0.00003 -0.00004 -0.00002 -0.00006 2.01533 A1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 A8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000128 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-2.918609D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2148 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0665 -DE/DX = 0.0 ! ! R3 R(2,3) 1.3599 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2234 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3599 -DE/DX = 0.0 ! ! R6 R(5,6) 1.2148 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0665 -DE/DX = 0.0 ! ! A1 L(2,1,8,-3,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,2,3,-3,-1) 180.0 -DE/DX = 0.0 ! ! A3 L(2,3,4,-3,-1) 180.0 -DE/DX = 0.0 ! ! A4 L(3,4,5,-3,-1) 180.0 -DE/DX = 0.0 ! ! A5 L(4,5,6,-3,-1) 180.0 -DE/DX = 0.0 ! ! A6 L(5,6,7,-3,-1) 180.0 -DE/DX = 0.0 ! ! A7 L(2,1,8,-2,-2) 180.0 -DE/DX = 0.0 ! ! A8 L(1,2,3,-2,-2) 180.0 -DE/DX = 0.0 ! ! A9 L(2,3,4,-2,-2) 180.0 -DE/DX = 0.0 ! ! A10 L(3,4,5,-2,-2) 180.0 -DE/DX = 0.0 ! ! A11 L(4,5,6,-2,-2) 180.0 -DE/DX = 0.0 ! ! A12 L(5,6,7,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155415 0.003093 0.000000 2 6 0 1.369927 0.027262 0.000000 3 6 0 2.729538 0.054319 -0.000000 4 6 0 3.952739 0.078661 -0.000000 5 6 0 5.312350 0.105718 -0.000000 6 6 0 6.526862 0.129888 -0.000000 7 1 0 7.593154 0.151108 -0.000000 8 1 0 -0.910877 -0.018127 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.214753 0.000000 3 C 2.574633 1.359880 0.000000 4 C 3.798076 2.583323 1.223442 0.000000 5 C 5.157956 3.943203 2.583323 1.359880 0.000000 6 C 6.372709 5.157956 3.798076 2.574633 1.214753 7 H 7.439212 6.224459 4.864578 3.641136 2.281256 8 H 1.066503 2.281256 3.641136 4.864578 6.224459 6 7 8 6 C 0.000000 7 H 1.066503 0.000000 8 H 7.439212 8.505715 0.000000 Stoichiometry C6H2 Framework group D*H[C*(HCCC.CCCH)] Deg. of freedom 4 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.000000 3.186355 2 6 0 0.000000 0.000000 1.971602 3 6 0 0.000000 0.000000 0.611721 4 6 0 0.000000 -0.000000 -0.611721 5 6 0 0.000000 -0.000000 -1.971602 6 6 0 0.000000 -0.000000 -3.186355 7 1 0 -0.000000 -0.000000 -4.252857 8 1 0 -0.000000 0.000000 4.252857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.3216007 1.3216007 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) Virtual (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -10.22878 -10.22672 -10.22087 -10.22087 -10.21484 Alpha occ. eigenvalues -- -10.21484 -0.81904 -0.78448 -0.74134 -0.65692 Alpha occ. eigenvalues -- -0.59363 -0.53214 -0.52231 -0.37503 -0.37503 Alpha occ. eigenvalues -- -0.32152 -0.32152 -0.24514 -0.24514 Alpha virt. eigenvalues -- -0.05610 -0.05610 0.07368 0.07368 0.10548 Alpha virt. eigenvalues -- 0.10884 0.21693 0.21693 0.22629 0.29988 Alpha virt. eigenvalues -- 0.40678 0.41816 0.42433 0.43621 0.49133 Alpha virt. eigenvalues -- 0.49133 0.52484 0.52484 0.57944 0.57944 Alpha virt. eigenvalues -- 0.66286 0.66286 0.71422 0.72775 0.75113 Alpha virt. eigenvalues -- 0.75113 0.89758 0.89758 0.89787 0.96751 Alpha virt. eigenvalues -- 1.03175 1.03510 1.15809 1.23232 1.27819 Alpha virt. eigenvalues -- 1.27819 1.43404 1.43404 1.47757 1.50192 Alpha virt. eigenvalues -- 1.50192 1.54516 1.56136 1.56136 1.59224 Alpha virt. eigenvalues -- 1.59224 1.67889 1.80640 1.80640 1.82192 Alpha virt. eigenvalues -- 1.82192 1.93524 1.93901 1.93901 2.04121 Alpha virt. eigenvalues -- 2.04121 2.20145 2.22153 2.22153 2.22231 Alpha virt. eigenvalues -- 2.44532 2.67784 2.68804 2.68804 3.09752 Alpha virt. eigenvalues -- 3.20025 3.20025 3.39017 3.69090 4.03234 Alpha virt. eigenvalues -- 4.13031 4.23135 4.33030 4.99020 5.82118 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.434304 0.754157 -1.209811 -0.152543 -0.002817 -0.000024 2 C 0.754157 6.824237 -0.701062 -1.418379 -0.094927 -0.002817 3 C -1.209811 -0.701062 9.296083 -0.136026 -1.418379 -0.152543 4 C -0.152543 -1.418379 -0.136026 9.296083 -0.701062 -1.209811 5 C -0.002817 -0.094927 -1.418379 -0.701062 6.824237 0.754157 6 C -0.000024 -0.002817 -0.152543 -1.209811 0.754157 7.434304 7 H 0.000000 0.000002 0.000355 0.008633 0.067322 0.306168 8 H 0.306168 0.067322 0.008633 0.000355 0.000002 0.000000 7 8 1 C 0.000000 0.306168 2 C 0.000002 0.067322 3 C 0.000355 0.008633 4 C 0.008633 0.000355 5 C 0.067322 0.000002 6 C 0.306168 0.000000 7 H 0.372303 0.000000 8 H 0.000000 0.372303 Mulliken charges: 1 1 C -1.129433 2 C 0.571467 3 C 0.312749 4 C 0.312749 5 C 0.571467 6 C -1.129433 7 H 0.245217 8 H 0.245217 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.884216 2 C 0.571467 3 C 0.312749 4 C 0.312749 5 C 0.571467 6 C -0.884216 Electronic spatial extent (au): = 809.0095 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4101 YY= -34.4101 ZZ= -14.7598 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5501 YY= -6.5501 ZZ= 13.1002 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.9539 YYYY= -34.9539 ZZZZ= -571.9094 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.6513 XXZZ= -197.8969 YYZZ= -197.8969 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.434632453429D+02 E-N=-8.186127766354D+02 KE= 2.273951046695D+02 Symmetry AG KE= 1.087377868406D+02 Symmetry B1G KE= 3.005183461295D-33 Symmetry B2G KE= 2.229782132020D+00 Symmetry B3G KE= 2.229782132020D+00 Symmetry AU KE= 2.611478758886D-33 Symmetry B1U KE= 1.050506838833D+02 Symmetry B2U KE= 4.573534840755D+00 Symmetry B3U KE= 4.573534840755D+00 1\1\GINC-COMPUTE-2-39\FOpt\RB3LYP\6-31G(d)\C6H2\AVANAARTSEN\09-Apr-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H2\\0,1\C,0.15541 46108,0.0030928303,0.0000000007\C,1.3699272238,0.0272622353,0.00000000 02\C,2.7295383922,0.0543191737,-0.0000000003\C,3.9527385509,0.07866146 52,-0.0000000008\C,5.3123497194,0.1057184036,-0.0000000013\C,6.5268623 323,0.1298878086,-0.0000000017\H,7.5931539108,0.1511075413,-0.00000000 21\H,-0.9108769677,-0.0181269024,0.0000000011\\Version=ES64L-G16RevB.0 1\State=1-SGG\HF=-229.6400602\RMSD=6.175e-09\RMSF=9.268e-06\Dipole=0., 0.,0.\Quadrupole=9.733917,-4.8640667,-4.8698502,0.2906222,0.,0.\PG=D*H [C*(H1C1C1C1.C1C1C1H1)]\\@ KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 33.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 9 14:36:40 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/610483/Gau-11251.chk" ---- C6H2 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1554146108,0.0030928303,0.0000000007 C,0,1.3699272238,0.0272622353,0.0000000002 C,0,2.7295383922,0.0543191737,-0.0000000003 C,0,3.9527385509,0.0786614652,-0.0000000008 C,0,5.3123497194,0.1057184036,-0.0000000013 C,0,6.5268623323,0.1298878086,-0.0000000017 H,0,7.5931539108,0.1511075413,-0.0000000021 H,0,-0.9108769677,-0.0181269024,0.0000000011 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2148 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0665 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.3599 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.2234 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3599 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.2148 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0665 calculate D2E/DX2 analytically ! ! A1 L(2,1,8,-3,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(1,2,3,-3,-1) 180.0 calculate D2E/DX2 analytically ! ! A3 L(2,3,4,-3,-1) 180.0 calculate D2E/DX2 analytically ! ! A4 L(3,4,5,-3,-1) 180.0 calculate D2E/DX2 analytically ! ! A5 L(4,5,6,-3,-1) 180.0 calculate D2E/DX2 analytically ! ! A6 L(5,6,7,-3,-1) 180.0 calculate D2E/DX2 analytically ! ! A7 L(2,1,8,-2,-2) 180.0 calculate D2E/DX2 analytically ! ! A8 L(1,2,3,-2,-2) 180.0 calculate D2E/DX2 analytically ! ! A9 L(2,3,4,-2,-2) 180.0 calculate D2E/DX2 analytically ! ! A10 L(3,4,5,-2,-2) 180.0 calculate D2E/DX2 analytically ! ! A11 L(4,5,6,-2,-2) 180.0 calculate D2E/DX2 analytically ! ! A12 L(5,6,7,-2,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155415 0.003093 0.000000 2 6 0 1.369927 0.027262 0.000000 3 6 0 2.729538 0.054319 -0.000000 4 6 0 3.952739 0.078661 -0.000000 5 6 0 5.312350 0.105718 -0.000000 6 6 0 6.526862 0.129888 -0.000000 7 1 0 7.593154 0.151108 -0.000000 8 1 0 -0.910877 -0.018127 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.214753 0.000000 3 C 2.574633 1.359880 0.000000 4 C 3.798076 2.583323 1.223442 0.000000 5 C 5.157956 3.943203 2.583323 1.359880 0.000000 6 C 6.372709 5.157956 3.798076 2.574633 1.214753 7 H 7.439212 6.224459 4.864578 3.641136 2.281256 8 H 1.066503 2.281256 3.641136 4.864578 6.224459 6 7 8 6 C 0.000000 7 H 1.066503 0.000000 8 H 7.439212 8.505715 0.000000 Stoichiometry C6H2 Framework group D*H[C*(HCCC.CCCH)] Deg. of freedom 4 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.000000 3.186355 2 6 0 -0.000000 0.000000 1.971602 3 6 0 -0.000000 0.000000 0.611721 4 6 0 0.000000 0.000000 -0.611721 5 6 0 0.000000 0.000000 -1.971602 6 6 0 0.000000 0.000000 -3.186355 7 1 0 0.000000 -0.000000 -4.252857 8 1 0 -0.000000 -0.000000 4.252857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.3216007 1.3216007 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 26 symmetry adapted cartesian basis functions of B1U symmetry. There are 9 symmetry adapted cartesian basis functions of B2U symmetry. There are 9 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. 94 basis functions, 176 primitive gaussians, 94 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 143.4632453429 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 1.27D-05 NBF= 26 3 9 9 3 26 9 9 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 26 3 9 9 3 26 9 9 Initial guess from the checkpoint file: "/scratch/webmo-5066/610483/Gau-11251.chk" 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 (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) Virtual (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=11393307. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.640060218 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 94 NBasis= 94 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 94 NOA= 19 NOB= 19 NVA= 75 NVB= 75 **** Warning!!: The largest alpha MO coefficient is 0.11995761D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=11396892. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 9.50D-15 6.67D-09 XBig12= 4.76D+02 1.52D+01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 9.50D-15 6.67D-09 XBig12= 1.32D+02 4.03D+00. 15 vectors produced by pass 2 Test12= 9.50D-15 6.67D-09 XBig12= 3.28D+00 5.76D-01. 15 vectors produced by pass 3 Test12= 9.50D-15 6.67D-09 XBig12= 5.58D-02 6.60D-02. 15 vectors produced by pass 4 Test12= 9.50D-15 6.67D-09 XBig12= 5.65D-04 5.36D-03. 15 vectors produced by pass 5 Test12= 9.50D-15 6.67D-09 XBig12= 1.57D-06 2.51D-04. 7 vectors produced by pass 6 Test12= 9.50D-15 6.67D-09 XBig12= 2.64D-09 9.52D-06. 2 vectors produced by pass 7 Test12= 9.50D-15 6.67D-09 XBig12= 2.31D-12 2.79D-07. 1 vectors produced by pass 8 Test12= 9.50D-15 6.67D-09 XBig12= 6.04D-15 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 100 with 15 vectors. Isotropic polarizability for W= 0.000000 68.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) Virtual (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -10.22878 -10.22672 -10.22087 -10.22087 -10.21484 Alpha occ. eigenvalues -- -10.21484 -0.81904 -0.78448 -0.74134 -0.65692 Alpha occ. eigenvalues -- -0.59363 -0.53214 -0.52231 -0.37503 -0.37503 Alpha occ. eigenvalues -- -0.32152 -0.32152 -0.24514 -0.24514 Alpha virt. eigenvalues -- -0.05610 -0.05610 0.07368 0.07368 0.10548 Alpha virt. eigenvalues -- 0.10884 0.21693 0.21693 0.22629 0.29988 Alpha virt. eigenvalues -- 0.40678 0.41816 0.42433 0.43621 0.49133 Alpha virt. eigenvalues -- 0.49133 0.52484 0.52484 0.57944 0.57944 Alpha virt. eigenvalues -- 0.66286 0.66286 0.71422 0.72775 0.75113 Alpha virt. eigenvalues -- 0.75113 0.89758 0.89758 0.89787 0.96751 Alpha virt. eigenvalues -- 1.03175 1.03510 1.15809 1.23232 1.27819 Alpha virt. eigenvalues -- 1.27819 1.43404 1.43404 1.47757 1.50192 Alpha virt. eigenvalues -- 1.50192 1.54516 1.56136 1.56136 1.59224 Alpha virt. eigenvalues -- 1.59224 1.67889 1.80640 1.80640 1.82192 Alpha virt. eigenvalues -- 1.82192 1.93524 1.93901 1.93901 2.04121 Alpha virt. eigenvalues -- 2.04121 2.20145 2.22153 2.22153 2.22231 Alpha virt. eigenvalues -- 2.44532 2.67784 2.68804 2.68804 3.09752 Alpha virt. eigenvalues -- 3.20025 3.20025 3.39017 3.69090 4.03234 Alpha virt. eigenvalues -- 4.13031 4.23135 4.33030 4.99020 5.82118 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.434303 0.754157 -1.209810 -0.152543 -0.002817 -0.000024 2 C 0.754157 6.824237 -0.701062 -1.418379 -0.094927 -0.002817 3 C -1.209810 -0.701062 9.296083 -0.136025 -1.418379 -0.152543 4 C -0.152543 -1.418379 -0.136025 9.296083 -0.701062 -1.209810 5 C -0.002817 -0.094927 -1.418379 -0.701062 6.824237 0.754157 6 C -0.000024 -0.002817 -0.152543 -1.209810 0.754157 7.434303 7 H 0.000000 0.000002 0.000355 0.008633 0.067322 0.306168 8 H 0.306168 0.067322 0.008633 0.000355 0.000002 0.000000 7 8 1 C 0.000000 0.306168 2 C 0.000002 0.067322 3 C 0.000355 0.008633 4 C 0.008633 0.000355 5 C 0.067322 0.000002 6 C 0.306168 0.000000 7 H 0.372303 0.000000 8 H 0.000000 0.372303 Mulliken charges: 1 1 C -1.129433 2 C 0.571467 3 C 0.312749 4 C 0.312749 5 C 0.571467 6 C -1.129433 7 H 0.245217 8 H 0.245217 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.884216 2 C 0.571467 3 C 0.312749 4 C 0.312749 5 C 0.571467 6 C -0.884216 APT charges: 1 1 C -0.351520 2 C 0.094098 3 C 0.005237 4 C 0.005237 5 C 0.094098 6 C -0.351520 7 H 0.252185 8 H 0.252185 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.099335 2 C 0.094098 3 C 0.005237 4 C 0.005237 5 C 0.094098 6 C -0.099335 Electronic spatial extent (au): = 809.0095 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4101 YY= -34.4101 ZZ= -14.7598 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5501 YY= -6.5501 ZZ= 13.1002 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.9539 YYYY= -34.9539 ZZZZ= -571.9091 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.6513 XXZZ= -197.8969 YYZZ= -197.8969 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.434632453429D+02 E-N=-8.186127778361D+02 KE= 2.273951047665D+02 Symmetry AG KE= 1.087377868394D+02 Symmetry B1G KE= 2.902549649164D-33 Symmetry B2G KE= 2.229782138258D+00 Symmetry B3G KE= 2.229782138258D+00 Symmetry AU KE= 2.607444837348D-33 Symmetry B1U KE= 1.050506838729D+02 Symmetry B2U KE= 4.573534888834D+00 Symmetry B3U KE= 4.573534888834D+00 Exact polarizability: 18.814 -0.000 18.814 0.000 -0.000 167.647 Approx polarizability: 24.638 -0.000 24.638 -0.000 0.000 381.376 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0003 -0.0001 0.0003 2.3854 2.3854 120.3896 Low frequencies --- 120.3896 298.5163 298.5163 Diagonal vibrational polarizability: 14.1683553 14.1683553 0.5861772 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 PIU PIU PIG Frequencies -- 120.3896 120.3896 298.5163 Red. masses -- 4.5930 4.5930 4.4345 Frc consts -- 0.0392 0.0392 0.2328 IR Inten -- 3.2827 3.2827 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.28 -0.00 -0.00 0.00 -0.28 -0.00 -0.15 0.00 0.00 2 6 0.05 0.00 -0.00 -0.00 0.05 -0.00 0.26 -0.00 0.00 3 6 0.29 0.00 0.00 -0.00 0.29 -0.00 0.26 -0.00 0.00 4 6 0.29 0.00 0.00 -0.00 0.29 0.00 -0.26 0.00 -0.00 5 6 0.05 0.00 -0.00 -0.00 0.05 0.00 -0.26 0.00 -0.00 6 6 -0.28 -0.00 -0.00 0.00 -0.28 0.00 0.15 -0.00 -0.00 7 1 -0.58 -0.00 -0.00 0.00 -0.58 0.00 0.59 -0.00 -0.00 8 1 -0.58 -0.00 -0.00 0.00 -0.58 -0.00 -0.59 0.00 0.00 4 5 6 PIG PIG PIG Frequencies -- 298.5163 573.8570 573.8570 Red. masses -- 4.4345 1.3344 1.3344 Frc consts -- 0.2328 0.2589 0.2589 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.15 -0.00 0.11 -0.00 0.00 0.00 0.11 -0.00 2 6 0.00 0.26 -0.00 -0.04 0.00 0.00 -0.00 -0.04 -0.00 3 6 0.00 0.26 0.00 -0.03 0.00 0.00 -0.00 -0.03 0.00 4 6 -0.00 -0.26 0.00 0.03 -0.00 -0.00 0.00 0.03 0.00 5 6 -0.00 -0.26 -0.00 0.04 -0.00 -0.00 0.00 0.04 -0.00 6 6 0.00 0.15 -0.00 -0.11 0.00 -0.00 -0.00 -0.11 -0.00 7 1 0.00 0.59 -0.00 0.70 -0.00 -0.00 0.00 0.70 -0.00 8 1 -0.00 -0.59 -0.00 -0.70 0.00 0.00 -0.00 -0.70 -0.00 7 8 9 PIU PIU PIU Frequencies -- 575.6994 575.6994 631.3179 Red. masses -- 1.2888 1.2888 7.1179 Frc consts -- 0.2517 0.2517 1.6715 IR Inten -- 79.4567 79.4567 24.0143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 -0.00 -0.06 0.00 -0.24 0.00 0.00 2 6 -0.07 0.00 0.00 -0.00 -0.07 0.00 0.42 -0.00 0.00 3 6 0.07 -0.00 -0.00 0.00 0.07 0.00 -0.22 0.00 0.00 4 6 0.07 -0.00 -0.00 0.00 0.07 -0.00 -0.22 0.00 0.00 5 6 -0.07 0.00 0.00 -0.00 -0.07 -0.00 0.42 -0.00 -0.00 6 6 -0.06 0.00 0.00 -0.00 -0.06 -0.00 -0.24 0.00 -0.00 7 1 0.70 -0.00 0.00 0.00 0.70 -0.00 0.47 -0.00 -0.00 8 1 0.70 -0.00 0.00 0.00 0.70 0.00 0.47 -0.00 -0.00 10 11 12 PIU SGG PIG Frequencies -- 631.3179 641.0409 785.5441 Red. masses -- 7.1179 7.7579 10.2720 Frc consts -- 1.6715 1.8783 3.7346 IR Inten -- 24.0143 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.24 0.00 -0.00 0.00 0.42 0.11 -0.00 0.00 2 6 0.00 0.42 0.00 0.00 -0.00 0.35 -0.39 0.00 0.00 3 6 -0.00 -0.22 0.00 0.00 0.00 0.07 0.51 -0.00 0.00 4 6 -0.00 -0.22 -0.00 0.00 0.00 -0.07 -0.51 0.00 -0.00 5 6 0.00 0.42 -0.00 -0.00 -0.00 -0.35 0.39 -0.00 -0.00 6 6 -0.00 -0.24 -0.00 0.00 0.00 -0.42 -0.11 0.00 -0.00 7 1 0.00 0.47 -0.00 -0.00 -0.00 -0.44 -0.28 0.00 -0.00 8 1 0.00 0.47 0.00 0.00 -0.00 0.44 0.28 -0.00 0.00 13 14 15 PIG SGU SGG Frequencies -- 785.5441 1216.8893 2121.5444 Red. masses -- 10.2720 8.8110 6.6268 Frc consts -- 3.7346 7.6874 17.5736 IR Inten -- 0.0000 3.2630 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 -0.00 0.00 -0.00 -0.33 0.00 -0.00 -0.28 2 6 -0.00 -0.39 -0.00 -0.00 0.00 -0.12 0.00 0.00 0.34 3 6 0.00 0.51 0.00 0.00 -0.00 0.48 0.00 -0.00 0.24 4 6 -0.00 -0.51 0.00 0.00 0.00 0.48 -0.00 -0.00 -0.24 5 6 0.00 0.39 -0.00 -0.00 -0.00 -0.12 -0.00 0.00 -0.34 6 6 -0.00 -0.11 -0.00 0.00 0.00 -0.33 -0.00 -0.00 0.28 7 1 -0.00 -0.28 -0.00 0.00 -0.00 -0.38 0.00 0.00 0.49 8 1 0.00 0.28 -0.00 0.00 0.00 -0.38 -0.00 0.00 -0.49 16 17 18 SGU SGG SGG Frequencies -- 2235.1191 2316.4478 3492.4431 Red. masses -- 6.5236 10.7529 1.1502 Frc consts -- 19.2016 33.9954 8.2655 IR Inten -- 0.2645 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.26 -0.00 0.00 0.12 0.00 -0.00 0.08 2 6 0.00 -0.00 0.41 -0.00 -0.00 -0.28 -0.00 0.00 -0.02 3 6 0.00 0.00 -0.11 -0.00 0.00 0.59 0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.11 0.00 0.00 -0.59 -0.00 -0.00 0.00 5 6 0.00 0.00 0.41 0.00 -0.00 0.28 0.00 0.00 0.02 6 6 -0.00 -0.00 -0.26 0.00 0.00 -0.12 -0.00 -0.00 -0.08 7 1 -0.00 0.00 -0.50 -0.00 -0.00 -0.24 -0.00 0.00 0.70 8 1 -0.00 -0.00 -0.50 0.00 -0.00 0.24 -0.00 0.00 -0.70 19 SGU Frequencies -- 3492.8335 Red. masses -- 1.1529 Frc consts -- 8.2871 IR Inten -- 238.2083 Atom AN X Y Z 1 6 -0.00 0.00 -0.08 2 6 0.00 -0.00 0.02 3 6 -0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.00 5 6 0.00 0.00 0.02 6 6 -0.00 -0.00 -0.08 7 1 0.00 0.00 0.70 8 1 0.00 -0.00 0.70 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 74.01565 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 1365.572185 1365.572185 X -0.000000 0.716224 -0.697870 Y 0.000000 0.697870 0.716224 Z 1.000000 0.000000 -0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperature (Kelvin) 0.06343 Rotational constant (GHZ): 1.321601 Zero-point vibrational energy 128520.6 (Joules/Mol) 30.71716 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.21 173.21 429.50 429.50 825.65 (Kelvin) 825.65 828.30 828.30 908.33 908.33 922.31 1130.22 1130.22 1750.83 3052.43 3215.84 3332.85 5024.85 5025.41 Zero-point correction= 0.048951 (Hartree/Particle) Thermal correction to Energy= 0.054853 Thermal correction to Enthalpy= 0.055797 Thermal correction to Gibbs Free Energy= 0.023054 Sum of electronic and zero-point Energies= -229.591109 Sum of electronic and thermal Energies= -229.585207 Sum of electronic and thermal Enthalpies= -229.584263 Sum of electronic and thermal Free Energies= -229.617006 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.421 20.967 68.914 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.821 Rotational 0.592 1.987 17.413 Vibrational 32.940 15.999 12.680 Vibration 1 0.609 1.932 3.094 Vibration 2 0.609 1.932 3.094 Vibration 3 0.692 1.676 1.425 Vibration 4 0.692 1.676 1.425 Vibration 5 0.930 1.088 0.497 Vibration 6 0.930 1.088 0.497 Vibration 7 0.932 1.084 0.493 Vibration 8 0.932 1.084 0.493 Q Log10(Q) Ln(Q) Total Bot 0.248778D-10 -10.604188 -24.417045 Total V=0 0.815922D+12 11.911649 27.427585 Vib (Bot) 0.422903D-21 -21.373759 -49.214899 Vib (Bot) 1 0.169731D+01 0.229762 0.529046 Vib (Bot) 2 0.169731D+01 0.229762 0.529046 Vib (Bot) 3 0.637603D+00 -0.195449 -0.450039 Vib (Bot) 4 0.637603D+00 -0.195449 -0.450039 Vib (Bot) 5 0.267172D+00 -0.573210 -1.319864 Vib (Bot) 6 0.267172D+00 -0.573210 -1.319864 Vib (Bot) 7 0.265829D+00 -0.575397 -1.324902 Vib (Bot) 8 0.265829D+00 -0.575397 -1.324902 Vib (V=0) 0.138700D+02 1.142078 2.629731 Vib (V=0) 1 0.226943D+01 0.355916 0.819527 Vib (V=0) 2 0.226943D+01 0.355916 0.819527 Vib (V=0) 3 0.131027D+01 0.117361 0.270234 Vib (V=0) 4 0.131027D+01 0.117361 0.270234 Vib (V=0) 5 0.106690D+01 0.028126 0.064761 Vib (V=0) 6 0.106690D+01 0.028126 0.064761 Vib (V=0) 7 0.106627D+01 0.027868 0.064169 Vib (V=0) 8 0.106627D+01 0.027868 0.064169 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250288D+08 7.398439 17.035536 Rotational 0.235035D+04 3.371132 7.762318 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013233 -0.000000263 0.000000000 2 6 0.000010260 0.000000204 -0.000000000 3 6 -0.000010344 -0.000000206 0.000000000 4 6 0.000010344 0.000000206 -0.000000000 5 6 -0.000010260 -0.000000204 0.000000000 6 6 0.000013233 0.000000263 -0.000000000 7 1 -0.000025431 -0.000000506 0.000000000 8 1 0.000025431 0.000000506 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025431 RMS 0.000009285 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025436 RMS 0.000012026 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 1.05800 R2 -0.00491 0.41799 R3 0.05284 -0.00086 0.50835 R4 -0.02633 0.00018 0.04748 1.00708 R5 0.00880 -0.00026 -0.01166 0.04748 0.50835 R6 -0.00498 -0.00013 0.00880 -0.02633 0.05284 R7 -0.00013 0.00008 -0.00026 0.00018 -0.00086 A1 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 -0.00000 A4 -0.00000 -0.00000 -0.00000 0.00000 0.00000 A5 -0.00000 0.00000 -0.00000 -0.00000 0.00000 A6 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A7 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 A8 0.00000 -0.00000 -0.00000 0.00000 0.00000 A9 0.00000 0.00000 -0.00000 0.00000 0.00000 A10 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A11 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A12 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 R6 R7 A1 A2 A3 R6 1.05800 R7 -0.00491 0.41799 A1 -0.00000 0.00000 0.04213 A2 0.00000 0.00000 -0.02190 0.14613 A3 0.00000 -0.00000 0.00730 -0.02058 0.10535 A4 0.00000 0.00000 -0.00038 0.00327 0.01636 A5 -0.00000 -0.00000 0.00052 -0.00216 0.00327 A6 0.00000 0.00000 -0.00116 -0.00052 0.00038 A7 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A8 0.00000 0.00000 0.00000 -0.00000 0.00000 A9 0.00000 0.00000 -0.00000 0.00000 -0.00000 A10 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 A11 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A12 -0.00000 -0.00000 0.00000 0.00000 -0.00000 A4 A5 A6 A7 A8 A4 0.10535 A5 -0.02058 0.14613 A6 -0.00730 0.02190 0.04213 A7 0.00000 -0.00000 0.00000 0.04211 A8 -0.00000 0.00000 0.00000 -0.02189 0.14607 A9 -0.00000 -0.00000 -0.00000 0.00730 -0.02057 A10 -0.00000 0.00000 0.00000 -0.00038 0.00327 A11 0.00000 -0.00000 -0.00000 0.00052 -0.00216 A12 0.00000 -0.00000 -0.00000 -0.00116 -0.00052 A9 A10 A11 A12 A9 0.10531 A10 0.01636 0.10531 A11 0.00327 -0.02057 0.14607 A12 0.00038 -0.00730 0.02189 0.04211 ITU= 0 Eigenvalues --- 0.03629 0.03631 0.03878 0.03880 0.08055 Eigenvalues --- 0.08058 0.11244 0.11248 0.15763 0.15769 Eigenvalues --- 0.16129 0.16136 0.41788 0.41802 0.48041 Eigenvalues --- 0.51646 1.00169 1.06656 1.07474 Angle between quadratic step and forces= 16.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.69D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29555 -0.00001 0.00000 -0.00001 -0.00001 2.29554 R2 2.01540 -0.00003 0.00000 -0.00006 -0.00006 2.01534 R3 2.56980 -0.00002 0.00000 -0.00004 -0.00004 2.56976 R4 2.31197 -0.00001 0.00000 -0.00001 -0.00001 2.31196 R5 2.56980 -0.00002 0.00000 -0.00004 -0.00004 2.56976 R6 2.29555 -0.00001 0.00000 -0.00001 -0.00001 2.29554 R7 2.01540 -0.00003 0.00000 -0.00006 -0.00006 2.01534 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 A9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000118 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-2.695226D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2148 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0665 -DE/DX = 0.0 ! ! R3 R(2,3) 1.3599 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2234 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3599 -DE/DX = 0.0 ! ! R6 R(5,6) 1.2148 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0665 -DE/DX = 0.0 ! ! A1 L(2,1,8,-3,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,2,3,-3,-1) 180.0 -DE/DX = 0.0 ! ! A3 L(2,3,4,-3,-1) 180.0 -DE/DX = 0.0 ! ! A4 L(3,4,5,-3,-1) 180.0 -DE/DX = 0.0 ! ! A5 L(4,5,6,-3,-1) 180.0 -DE/DX = 0.0 ! ! A6 L(5,6,7,-3,-1) 180.0 -DE/DX = 0.0 ! ! A7 L(2,1,8,-2,-2) 180.0 -DE/DX = 0.0 ! ! A8 L(1,2,3,-2,-2) 180.0 -DE/DX = 0.0 ! ! A9 L(2,3,4,-2,-2) 180.0 -DE/DX = 0.0 ! ! A10 L(3,4,5,-2,-2) 180.0 -DE/DX = 0.0 ! ! A11 L(4,5,6,-2,-2) 180.0 -DE/DX = 0.0 ! ! A12 L(5,6,7,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.684248D+02 0.101395D+02 0.112817D+02 aniso 0.148833D+03 0.220548D+02 0.245392D+02 xx 0.167588D+03 0.248340D+02 0.276315D+02 yx 0.296068D+01 0.438727D+00 0.488150D+00 yy 0.188728D+02 0.279665D+01 0.311170D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.188138D+02 0.278792D+01 0.310198D+01 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-2-39\Freq\RB3LYP\6-31G(d)\C6H2\AVANAARTSEN\09-Apr-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C6H2\\0,1\C,0.1554146108,0.0030928303,0.0000000007\C,1.3699272238 ,0.0272622353,0.0000000002\C,2.7295383922,0.0543191737,-0.0000000003\C ,3.9527385509,0.0786614652,-0.0000000008\C,5.3123497194,0.1057184036,- 0.0000000013\C,6.5268623323,0.1298878086,-0.0000000017\H,7.5931539108, 0.1511075413,-0.0000000021\H,-0.9108769677,-0.0181269024,0.0000000011\ \Version=ES64L-G16RevB.01\State=1-SGG\HF=-229.6400602\RMSD=4.561e-09\R MSF=9.285e-06\ZeroPoint=0.0489509\Thermal=0.0548531\Dipole=0.,0.,0.\Di poleDeriv=-0.5305522,-0.0053453,0.,-0.0053453,-0.262057,0.,0.,0.,-0.26 19507,0.1172743,0.000692,0.,0.000692,0.0825163,0.,0.,0.,0.0825026,0.09 81373,0.0027737,0.,0.0027737,-0.0411849,0.,0.,0.,-0.0412401,0.0981373, 0.0027737,0.,0.0027737,-0.0411849,0.,0.,0.,-0.04124,0.1172743,0.000692 ,0.,0.000692,0.0825163,0.,0.,0.,0.0825026,-0.5305522,-0.0053453,0.,-0. 0053453,-0.262057,0.,0.,0.,-0.2619507,0.3151406,0.0018797,0.,0.0018797 ,0.2207255,0.,0.,0.,0.2206881,0.3151406,0.0018797,0.,0.0018797,0.22072 55,0.,0.,0.,0.2206881\Polar=167.5878719,2.9606773,18.872755,0.,0.,18.8 138361\Quadrupole=9.7339275,-4.864072,-4.8698555,0.2906225,0.,0.\PG=D* H [C*(H1C1C1C1.C1C1C1H1)]\NImag=0\\1.48524425,0.02863072,0.04712033,0. ,0.,0.04655056,-1.00883081,-0.01909188,0.,1.46013858,-0.01909188,-0.04 984370,0.,0.02670203,0.11889286,0.,0.,-0.04946376,0.,0.,0.11836148,-0. 08017085,-0.00197492,0.,-0.38158713,-0.00580928,0.,1.41995209,-0.00197 492,0.01902935,0.,-0.00580928,-0.08978645,0.,0.02595711,0.11612383,0., 0.,0.01906865,0.,0.,-0.08967085,0.,0.,0.11560727,0.03556020,0.00074731 ,0.,-0.09421885,-0.00230581,0.,-0.90013449,-0.01651758,0.,1.41995209,0 .00074731,-0.00197740,0.,-0.00230581,0.02160235,0.,-0.01651758,-0.0704 5457,0.,0.02595711,0.11612383,0.,0.,-0.00199227,0.,0.,0.02164824,0.,0. ,-0.07012587,0.,0.,0.11560727,-0.01391095,-0.00028131,0.,0.03422294,0. 00068843,0.,-0.09421885,-0.00230581,0.,-0.38158713,-0.00580928,0.,1.46 013858,-0.00028131,0.00021907,0.,0.00068843,-0.00035680,0.,-0.00230581 ,0.02160235,0.,-0.00580928,-0.08978645,0.,0.02670203,0.11889286,0.,0., 0.00022467,0.,0.,-0.00037050,0.,0.,0.02164824,0.,0.,-0.08967085,0.,0., 0.11836148,0.00464556,0.00007219,0.,-0.01391095,-0.00028131,0.,0.03556 020,0.00074731,0.,-0.08017085,-0.00197492,0.,-1.00883081,-0.01909188,0 .,1.48524425,0.00007219,0.00101921,0.,-0.00028131,0.00021907,0.,0.0007 4731,-0.00197740,0.,-0.00197492,0.01902935,0.,-0.01909188,-0.04984370, 0.,0.02863072,0.04712033,0.,0.,0.00101778,0.,0.,0.00022467,0.,0.,-0.00 199227,0.,0.,0.01906865,0.,0.,-0.04946376,0.,0.,0.04655056,0.00020495, 0.00001697,0.,0.00013575,-0.00000796,0.,-0.00044804,0.00002735,0.,0.00 104708,-0.00012418,0.,0.00405047,0.00010578,0.,-0.42274234,-0.00811909 ,0.,0.41782877,0.00001697,-0.00064733,0.,-0.00000796,0.00053567,0.,0.0 0002735,-0.00182168,0.,-0.00012418,0.00728458,0.,0.00010578,-0.0012630 0,0.,-0.00811909,-0.01491953,0.,0.00810834,0.01054601,0.,0.,-0.0006476 7,0.,0.,0.00053582,0.,0.,-0.00182222,0.,0.,0.00728705,0.,0.,-0.0012651 0,0.,0.,-0.01475796,0.,0.,0.01038465,-0.42274234,-0.00811909,0.,0.0040 5047,0.00010578,0.,0.00104708,-0.00012418,0.,-0.00044804,0.00002735,0. ,0.00013575,-0.00000796,0.,0.00020495,0.00001697,0.,-0.00007664,-0.000 00721,0.,0.41782877,-0.00811909,-0.01491953,0.,0.00010578,-0.00126300, 0.,-0.00012418,0.00728458,0.,0.00002735,-0.00182168,0.,-0.00000796,0.0 0053567,0.,0.00001697,-0.00064733,0.,-0.00000721,0.00028528,0.,0.00810 834,0.01054601,0.,0.,-0.01475796,0.,0.,-0.00126510,0.,0.,0.00728705,0. ,0.,-0.00182222,0.,0.,0.00053582,0.,0.,-0.00064767,0.,0.,0.00028542,0. ,0.,0.01038465\\0.00001323,0.00000026,0.,-0.00001026,-0.00000020,0.,0. 00001034,0.00000021,0.,-0.00001034,-0.00000021,0.,0.00001026,0.0000002 0,0.,-0.00001323,-0.00000026,0.,0.00002543,0.00000051,0.,-0.00002543,- 0.00000051,0.\\\@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 0 minutes 46.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 46.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 9 14:37:26 2019.