Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040972/Gau-37784.inp" -scrdir="/home/scan-user-1/run/10040972/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 37785. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 17-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.490127.cx1/rwf ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.27123 0.72789 -0.08045 H -2.23559 1.20814 -0.22648 C -1.27119 -0.72796 0.08045 H -2.23552 -1.20827 0.22647 C -0.12097 1.41899 -0.04883 H -0.08766 2.49969 -0.15957 C -0.12088 -1.41899 0.04883 H -0.08752 -2.49969 0.15956 C 1.20207 0.74785 0.18479 H 1.46172 0.86583 1.25965 H 2.00157 1.26638 -0.37915 C 1.20212 -0.74778 -0.18479 H 1.46179 -0.86575 -1.25965 H 2.00165 -1.26626 0.37915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 estimate D2E/DX2 ! ! R2 R(1,3) 1.4647 estimate D2E/DX2 ! ! R3 R(1,5) 1.3423 estimate D2E/DX2 ! ! R4 R(3,4) 1.0872 estimate D2E/DX2 ! ! R5 R(3,7) 1.3423 estimate D2E/DX2 ! ! R6 R(5,6) 1.0869 estimate D2E/DX2 ! ! R7 R(5,9) 1.5018 estimate D2E/DX2 ! ! R8 R(7,8) 1.0869 estimate D2E/DX2 ! ! R9 R(7,12) 1.5018 estimate D2E/DX2 ! ! R10 R(9,10) 1.1121 estimate D2E/DX2 ! ! R11 R(9,11) 1.1073 estimate D2E/DX2 ! ! R12 R(9,12) 1.5406 estimate D2E/DX2 ! ! R13 R(12,13) 1.1121 estimate D2E/DX2 ! ! R14 R(12,14) 1.1073 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.9908 estimate D2E/DX2 ! ! A2 A(2,1,5) 122.4023 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.6067 estimate D2E/DX2 ! ! A4 A(1,3,4) 116.9909 estimate D2E/DX2 ! ! A5 A(1,3,7) 120.6064 estimate D2E/DX2 ! ! A6 A(4,3,7) 122.4026 estimate D2E/DX2 ! ! A7 A(1,5,6) 122.3991 estimate D2E/DX2 ! ! A8 A(1,5,9) 121.9048 estimate D2E/DX2 ! ! A9 A(6,5,9) 115.6708 estimate D2E/DX2 ! ! A10 A(3,7,8) 122.3982 estimate D2E/DX2 ! ! A11 A(3,7,12) 121.9053 estimate D2E/DX2 ! ! A12 A(8,7,12) 115.6712 estimate D2E/DX2 ! ! A13 A(5,9,10) 107.977 estimate D2E/DX2 ! ! A14 A(5,9,11) 110.3399 estimate D2E/DX2 ! ! A15 A(5,9,12) 113.3627 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.9017 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.5637 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4156 estimate D2E/DX2 ! ! A19 A(7,12,9) 113.3624 estimate D2E/DX2 ! ! A20 A(7,12,13) 107.977 estimate D2E/DX2 ! ! A21 A(7,12,14) 110.3403 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.564 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.4157 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.9012 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -10.9436 estimate D2E/DX2 ! ! D2 D(2,1,3,7) 169.1961 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 169.1972 estimate D2E/DX2 ! ! D4 D(5,1,3,7) -10.6631 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 0.4927 estimate D2E/DX2 ! ! D6 D(2,1,5,9) 178.5819 estimate D2E/DX2 ! ! D7 D(3,1,5,6) -179.6559 estimate D2E/DX2 ! ! D8 D(3,1,5,9) -1.5667 estimate D2E/DX2 ! ! D9 D(1,3,7,8) -179.6558 estimate D2E/DX2 ! ! D10 D(1,3,7,12) -1.566 estimate D2E/DX2 ! ! D11 D(4,3,7,8) 0.4917 estimate D2E/DX2 ! ! D12 D(4,3,7,12) 178.5814 estimate D2E/DX2 ! ! D13 D(1,5,9,10) -98.1421 estimate D2E/DX2 ! ! D14 D(1,5,9,11) 146.5495 estimate D2E/DX2 ! ! D15 D(1,5,9,12) 23.4348 estimate D2E/DX2 ! ! D16 D(6,5,9,10) 80.0678 estimate D2E/DX2 ! ! D17 D(6,5,9,11) -35.2405 estimate D2E/DX2 ! ! D18 D(6,5,9,12) -158.3552 estimate D2E/DX2 ! ! D19 D(3,7,12,9) 23.4341 estimate D2E/DX2 ! ! D20 D(3,7,12,13) -98.1431 estimate D2E/DX2 ! ! D21 D(3,7,12,14) 146.549 estimate D2E/DX2 ! ! D22 D(8,7,12,9) -158.3555 estimate D2E/DX2 ! ! D23 D(8,7,12,13) 80.0673 estimate D2E/DX2 ! ! D24 D(8,7,12,14) -35.2406 estimate D2E/DX2 ! ! D25 D(5,9,12,7) -32.6735 estimate D2E/DX2 ! ! D26 D(5,9,12,13) 88.0106 estimate D2E/DX2 ! ! D27 D(5,9,12,14) -156.296 estimate D2E/DX2 ! ! D28 D(10,9,12,7) 88.0106 estimate D2E/DX2 ! ! D29 D(10,9,12,13) -151.3053 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -35.6119 estimate D2E/DX2 ! ! D31 D(11,9,12,7) -156.2956 estimate D2E/DX2 ! ! D32 D(11,9,12,13) -35.6115 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 80.0819 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271229 0.727888 -0.080449 2 1 0 -2.235591 1.208139 -0.226475 3 6 0 -1.271187 -0.727963 0.080453 4 1 0 -2.235519 -1.208271 0.226468 5 6 0 -0.120968 1.418990 -0.048830 6 1 0 -0.087655 2.499688 -0.159570 7 6 0 -0.120882 -1.418993 0.048825 8 1 0 -0.087518 -2.499694 0.159564 9 6 0 1.202072 0.747846 0.184787 10 1 0 1.461723 0.865830 1.259649 11 1 0 2.001575 1.266376 -0.379147 12 6 0 1.202119 -0.747778 -0.184785 13 1 0 1.461785 -0.865753 -1.259646 14 1 0 2.001654 -1.266259 0.379149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087179 0.000000 3 C 1.464716 2.184667 0.000000 4 H 2.184666 2.458494 1.087176 0.000000 5 C 1.342282 2.132521 2.439083 3.383728 0.000000 6 H 2.132225 2.507230 3.446170 4.302477 1.086868 7 C 2.439079 3.383727 1.342283 2.132522 2.839663 8 H 3.446166 4.302472 2.132220 2.507221 3.924364 9 C 2.487562 3.492640 2.881997 3.955397 1.501814 10 H 3.046952 3.999484 3.376311 4.363365 2.126738 11 H 3.330231 4.240316 3.859999 4.944048 2.153506 12 C 2.882000 3.955401 2.487566 3.492641 2.542425 13 H 3.376324 4.363377 3.046964 3.999489 3.031705 14 H 3.860002 4.944054 3.330236 4.240319 3.449529 6 7 8 9 10 6 H 0.000000 7 C 3.924359 0.000000 8 H 5.009558 1.086872 0.000000 9 C 2.202482 2.542417 3.494309 0.000000 10 H 2.661625 3.031691 3.864853 1.112055 0.000000 11 H 2.436012 3.449520 4.340254 1.107294 1.771307 12 C 3.494308 1.501811 2.202487 1.540609 2.181173 13 H 3.864858 2.126736 2.661627 2.181178 3.056996 14 H 4.340252 2.153509 2.436025 2.175713 2.369095 11 12 13 14 11 H 0.000000 12 C 2.175712 0.000000 13 H 2.369098 1.112057 0.000000 14 H 2.643720 1.107294 1.771303 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271230 -0.727886 -0.080449 2 1 0 2.235593 -1.208136 -0.226475 3 6 0 1.271186 0.727965 0.080453 4 1 0 2.235517 1.208274 0.226468 5 6 0 0.120970 -1.418990 -0.048830 6 1 0 0.087659 -2.499688 -0.159570 7 6 0 0.120880 1.418993 0.048825 8 1 0 0.087515 2.499694 0.159564 9 6 0 -1.202071 -0.747848 0.184787 10 1 0 -1.461722 -0.865832 1.259649 11 1 0 -2.001573 -1.266379 -0.379147 12 6 0 -1.202120 0.747776 -0.184785 13 1 0 -1.461786 0.865751 -1.259646 14 1 0 -2.001656 1.266256 0.379149 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833642 5.0088460 2.6464303 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3755517144 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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 canonical form, NReq=17066918. 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) = -233.417422937 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18632 -10.18612 -10.18067 -10.18066 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83033 -0.73572 -0.73537 -0.61221 Alpha occ. eigenvalues -- -0.58446 -0.50004 -0.47834 -0.44084 -0.41872 Alpha occ. eigenvalues -- -0.40870 -0.38388 -0.36358 -0.32908 -0.31183 Alpha occ. eigenvalues -- -0.30070 -0.20326 Alpha virt. eigenvalues -- -0.01722 0.08837 0.09755 0.13412 0.13702 Alpha virt. eigenvalues -- 0.14996 0.16856 0.17485 0.19443 0.21601 Alpha virt. eigenvalues -- 0.23695 0.26267 0.26644 0.34702 0.42521 Alpha virt. eigenvalues -- 0.48709 0.50159 0.52890 0.54722 0.58423 Alpha virt. eigenvalues -- 0.58820 0.60853 0.61081 0.63701 0.64829 Alpha virt. eigenvalues -- 0.65610 0.66084 0.71692 0.73290 0.76723 Alpha virt. eigenvalues -- 0.83292 0.85244 0.85691 0.86746 0.87675 Alpha virt. eigenvalues -- 0.90707 0.91015 0.93846 0.94477 0.96800 Alpha virt. eigenvalues -- 1.04698 1.06101 1.07631 1.16826 1.23551 Alpha virt. eigenvalues -- 1.34783 1.36555 1.41144 1.49504 1.51541 Alpha virt. eigenvalues -- 1.58330 1.62066 1.72417 1.75260 1.85145 Alpha virt. eigenvalues -- 1.87237 1.87537 1.93262 1.96219 2.00911 Alpha virt. eigenvalues -- 2.04285 2.06394 2.16611 2.19667 2.21812 Alpha virt. eigenvalues -- 2.23965 2.33842 2.36178 2.39483 2.51284 Alpha virt. eigenvalues -- 2.54000 2.56758 2.61863 2.67866 2.69152 Alpha virt. eigenvalues -- 2.74930 2.96030 3.20043 4.09493 4.16570 Alpha virt. eigenvalues -- 4.17130 4.36371 4.39079 4.62028 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825976 0.361992 0.429182 -0.049161 0.670236 -0.035667 2 H 0.361992 0.615754 -0.049161 -0.005757 -0.049846 -0.007566 3 C 0.429182 -0.049161 4.825976 0.361993 -0.031665 0.005227 4 H -0.049161 -0.005757 0.361993 0.615752 0.006189 -0.000167 5 C 0.670236 -0.049846 -0.031665 0.006189 4.922844 0.361652 6 H -0.035667 -0.007566 0.005227 -0.000167 0.361652 0.604640 7 C -0.031665 0.006189 0.670236 -0.049846 -0.037677 0.000227 8 H 0.005227 -0.000167 -0.035667 -0.007566 0.000227 0.000012 9 C -0.030649 0.006349 -0.028921 -0.000089 0.372521 -0.055433 10 H -0.006255 -0.000180 0.003190 0.000013 -0.041578 0.002233 11 H 0.002301 -0.000145 0.000788 0.000009 -0.030323 -0.004142 12 C -0.028921 -0.000089 -0.030650 0.006349 -0.028676 0.004288 13 H 0.003190 0.000013 -0.006255 -0.000180 0.001171 -0.000052 14 H 0.000788 0.000009 0.002301 -0.000145 0.003501 -0.000150 7 8 9 10 11 12 1 C -0.031665 0.005227 -0.030649 -0.006255 0.002301 -0.028921 2 H 0.006189 -0.000167 0.006349 -0.000180 -0.000145 -0.000089 3 C 0.670236 -0.035667 -0.028921 0.003190 0.000788 -0.030650 4 H -0.049846 -0.007566 -0.000089 0.000013 0.000009 0.006349 5 C -0.037677 0.000227 0.372521 -0.041578 -0.030323 -0.028676 6 H 0.000227 0.000012 -0.055433 0.002233 -0.004142 0.004288 7 C 4.922844 0.361651 -0.028677 0.001171 0.003501 0.372521 8 H 0.361651 0.604642 0.004288 -0.000052 -0.000150 -0.055433 9 C -0.028677 0.004288 5.040165 0.360143 0.365523 0.362537 10 H 0.001171 -0.000052 0.360143 0.609694 -0.037871 -0.035410 11 H 0.003501 -0.000150 0.365523 -0.037871 0.600986 -0.032531 12 C 0.372521 -0.055433 0.362537 -0.035410 -0.032531 5.040165 13 H -0.041578 0.002233 -0.035410 0.006398 -0.009099 0.360142 14 H -0.030322 -0.004142 -0.032531 -0.009099 0.001295 0.365523 13 14 1 C 0.003190 0.000788 2 H 0.000013 0.000009 3 C -0.006255 0.002301 4 H -0.000180 -0.000145 5 C 0.001171 0.003501 6 H -0.000052 -0.000150 7 C -0.041578 -0.030322 8 H 0.002233 -0.004142 9 C -0.035410 -0.032531 10 H 0.006398 -0.009099 11 H -0.009099 0.001295 12 C 0.360142 0.365523 13 H 0.609695 -0.037872 14 H -0.037872 0.600985 Mulliken charges: 1 1 C -0.116575 2 H 0.122606 3 C -0.116574 4 H 0.122607 5 C -0.118576 6 H 0.124898 7 C -0.118575 8 H 0.124897 9 C -0.299816 10 H 0.147604 11 H 0.139857 12 C -0.299816 13 H 0.147604 14 H 0.139858 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006031 3 C 0.006033 5 C 0.006323 7 C 0.006322 9 C -0.012355 12 C -0.012354 Electronic spatial extent (au): = 510.8879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4273 Y= 0.0000 Z= 0.0000 Tot= 0.4273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1728 YY= -34.7567 ZZ= -38.5360 XY= 0.0000 XZ= 0.0000 YZ= 0.4010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6490 YY= 1.0651 ZZ= -2.7142 XY= 0.0000 XZ= 0.0000 YZ= 0.4010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6529 YYY= -0.0002 ZZZ= 0.0000 XYY= -0.6966 XXY= 0.0003 XXZ= -0.0001 XZZ= -2.9714 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.4092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9485 YYYY= -298.6244 ZZZZ= -58.1597 XXXY= 0.0002 XXXZ= -0.0003 YYYX= -0.0001 YYYZ= 3.7707 ZZZX= 0.0000 ZZZY= -1.5742 XXYY= -104.0307 XXZZ= -65.0905 YYZZ= -66.6055 XXYZ= 2.9585 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 2.183755517144D+02 E-N=-9.765357518426D+02 KE= 2.310712193994D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001092007 -0.000078747 -0.001534871 2 1 0.001289110 0.003304996 0.000437194 3 6 0.001096005 0.000081232 0.001533300 4 1 0.001287979 -0.003305827 -0.000436489 5 6 -0.001479501 0.004601072 -0.003882109 6 1 -0.004404388 0.001350643 0.000327682 7 6 -0.001482450 -0.004607018 0.003884077 8 1 -0.004403209 -0.001348162 -0.000328364 9 6 0.008397269 0.000069876 0.004633428 10 1 -0.000444202 -0.000079285 -0.005050484 11 1 -0.004450415 -0.002303002 0.004573046 12 6 0.008397819 -0.000068427 -0.004635091 13 1 -0.000444807 0.000079953 0.005050989 14 1 -0.004451218 0.002302696 -0.004572308 ------------------------------------------------------------------- Cartesian Forces: Max 0.008397819 RMS 0.003379634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006620881 RMS 0.002402372 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03704 0.03851 0.05425 Eigenvalues --- 0.05795 0.09483 0.09546 0.09665 0.12226 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21053 Eigenvalues --- 0.21196 0.21999 0.27767 0.31022 0.31650 Eigenvalues --- 0.32383 0.32383 0.32888 0.32888 0.35141 Eigenvalues --- 0.35141 0.35177 0.35177 0.35486 0.53759 Eigenvalues --- 0.55624 RFO step: Lambda=-2.16836035D-03 EMin= 5.33773381D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02478352 RMS(Int)= 0.00052374 Iteration 2 RMS(Cart)= 0.00054361 RMS(Int)= 0.00025704 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05447 0.00026 0.00000 0.00073 0.00073 2.05520 R2 2.76791 0.00395 0.00000 0.01206 0.01213 2.78005 R3 2.53655 -0.00178 0.00000 -0.00273 -0.00266 2.53388 R4 2.05447 0.00026 0.00000 0.00073 0.00073 2.05520 R5 2.53655 -0.00178 0.00000 -0.00273 -0.00266 2.53388 R6 2.05388 0.00117 0.00000 0.00332 0.00332 2.05720 R7 2.83802 0.00594 0.00000 0.01763 0.01762 2.85564 R8 2.05389 0.00117 0.00000 0.00331 0.00331 2.05720 R9 2.83801 0.00594 0.00000 0.01763 0.01763 2.85564 R10 2.10148 -0.00499 0.00000 -0.01532 -0.01532 2.08616 R11 2.09248 -0.00662 0.00000 -0.02000 -0.02000 2.07248 R12 2.91133 0.00332 0.00000 0.01025 0.01006 2.92139 R13 2.10148 -0.00499 0.00000 -0.01532 -0.01532 2.08616 R14 2.09248 -0.00662 0.00000 -0.02000 -0.02000 2.07248 A1 2.04187 0.00276 0.00000 0.01953 0.01939 2.06126 A2 2.13632 -0.00443 0.00000 -0.02481 -0.02495 2.11138 A3 2.10498 0.00167 0.00000 0.00535 0.00523 2.11021 A4 2.04188 0.00276 0.00000 0.01953 0.01939 2.06126 A5 2.10498 0.00167 0.00000 0.00535 0.00523 2.11021 A6 2.13633 -0.00443 0.00000 -0.02482 -0.02495 2.11138 A7 2.13627 -0.00351 0.00000 -0.02112 -0.02127 2.11500 A8 2.12764 -0.00197 0.00000 -0.01437 -0.01465 2.11299 A9 2.01884 0.00546 0.00000 0.03439 0.03416 2.05299 A10 2.13625 -0.00351 0.00000 -0.02111 -0.02126 2.11499 A11 2.12765 -0.00197 0.00000 -0.01438 -0.01466 2.11299 A12 2.01884 0.00546 0.00000 0.03439 0.03415 2.05300 A13 1.88455 0.00056 0.00000 0.00736 0.00771 1.89226 A14 1.92579 -0.00070 0.00000 -0.00308 -0.00307 1.92272 A15 1.97855 0.00002 0.00000 -0.00628 -0.00680 1.97175 A16 1.84833 -0.00073 0.00000 -0.01001 -0.01008 1.83826 A17 1.91225 0.00014 0.00000 0.00590 0.00588 1.91813 A18 1.90966 0.00067 0.00000 0.00589 0.00619 1.91585 A19 1.97855 0.00002 0.00000 -0.00627 -0.00680 1.97175 A20 1.88455 0.00056 0.00000 0.00736 0.00771 1.89226 A21 1.92580 -0.00070 0.00000 -0.00309 -0.00308 1.92272 A22 1.91225 0.00014 0.00000 0.00589 0.00588 1.91813 A23 1.90966 0.00067 0.00000 0.00588 0.00619 1.91585 A24 1.84832 -0.00073 0.00000 -0.01000 -0.01007 1.83825 D1 -0.19100 0.00069 0.00000 0.03505 0.03537 -0.15563 D2 2.95303 0.00002 0.00000 0.00551 0.00554 2.95857 D3 2.95305 0.00002 0.00000 0.00550 0.00552 2.95857 D4 -0.18611 -0.00064 0.00000 -0.02404 -0.02431 -0.21042 D5 0.00860 0.00008 0.00000 0.01029 0.01002 0.01862 D6 3.11684 -0.00058 0.00000 -0.03034 -0.02973 3.08711 D7 -3.13559 0.00080 0.00000 0.04155 0.04079 -3.09480 D8 -0.02734 0.00014 0.00000 0.00092 0.00104 -0.02630 D9 -3.13558 0.00080 0.00000 0.04155 0.04079 -3.09479 D10 -0.02733 0.00014 0.00000 0.00092 0.00104 -0.02630 D11 0.00858 0.00008 0.00000 0.01030 0.01003 0.01862 D12 3.11683 -0.00058 0.00000 -0.03033 -0.02972 3.08711 D13 -1.71290 -0.00001 0.00000 0.03110 0.03118 -1.68173 D14 2.55777 0.00092 0.00000 0.04053 0.04052 2.59829 D15 0.40901 0.00057 0.00000 0.03971 0.03965 0.44867 D16 1.39745 -0.00078 0.00000 -0.00789 -0.00816 1.38929 D17 -0.61506 0.00016 0.00000 0.00155 0.00118 -0.61388 D18 -2.76382 -0.00019 0.00000 0.00073 0.00032 -2.76350 D19 0.40900 0.00057 0.00000 0.03972 0.03966 0.44866 D20 -1.71292 -0.00001 0.00000 0.03111 0.03119 -1.68173 D21 2.55776 0.00092 0.00000 0.04054 0.04052 2.59829 D22 -2.76382 -0.00019 0.00000 0.00073 0.00032 -2.76351 D23 1.39744 -0.00078 0.00000 -0.00789 -0.00816 1.38928 D24 -0.61506 0.00016 0.00000 0.00154 0.00118 -0.61389 D25 -0.57026 -0.00121 0.00000 -0.05996 -0.06023 -0.63049 D26 1.53608 -0.00039 0.00000 -0.05054 -0.05076 1.48532 D27 -2.72788 -0.00081 0.00000 -0.05592 -0.05604 -2.78392 D28 1.53607 -0.00039 0.00000 -0.05054 -0.05076 1.48532 D29 -2.64078 0.00044 0.00000 -0.04113 -0.04128 -2.68206 D30 -0.62154 0.00002 0.00000 -0.04650 -0.04656 -0.66811 D31 -2.72787 -0.00081 0.00000 -0.05592 -0.05605 -2.78392 D32 -0.62154 0.00002 0.00000 -0.04651 -0.04657 -0.66811 D33 1.39769 -0.00040 0.00000 -0.05188 -0.05185 1.34584 Item Value Threshold Converged? Maximum Force 0.006621 0.000450 NO RMS Force 0.002402 0.000300 NO Maximum Displacement 0.089380 0.001800 NO RMS Displacement 0.024917 0.001200 NO Predicted change in Energy=-1.134893D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260985 0.728881 -0.098685 2 1 0 -2.217452 1.226501 -0.241319 3 6 0 -1.260942 -0.728956 0.098684 4 1 0 -2.217379 -1.226632 0.241315 5 6 0 -0.116887 1.427619 -0.071361 6 1 0 -0.115797 2.511416 -0.173762 7 6 0 -0.116802 -1.427626 0.071358 8 1 0 -0.115654 -2.511423 0.173756 9 6 0 1.205859 0.747689 0.196189 10 1 0 1.442265 0.854625 1.269213 11 1 0 2.012927 1.269793 -0.331849 12 6 0 1.205904 -0.747620 -0.196188 13 1 0 1.442321 -0.854546 -1.269211 14 1 0 2.013000 -1.269675 0.331854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087565 0.000000 3 C 1.471137 2.203253 0.000000 4 H 2.203252 2.500159 1.087565 0.000000 5 C 1.340873 2.117004 2.447160 3.399247 0.000000 6 H 2.120029 2.464249 3.447549 4.308356 1.088624 7 C 2.447160 3.399247 1.340874 2.117004 2.858810 8 H 3.447547 4.308354 2.120026 2.464245 3.946661 9 C 2.484477 3.484212 2.876647 3.952030 1.511141 10 H 3.032246 3.976622 3.344428 4.333728 2.134576 11 H 3.326477 4.231569 3.859867 4.945315 2.151481 12 C 2.876648 3.952031 2.484477 3.484211 2.548926 13 H 3.344434 4.333734 3.032251 3.976625 3.012350 14 H 3.859867 4.945315 3.326476 4.231567 3.460404 6 7 8 9 10 6 H 0.000000 7 C 3.946661 0.000000 8 H 5.034846 1.088624 0.000000 9 C 2.234809 2.548923 3.516917 0.000000 10 H 2.693452 3.012344 3.867482 1.103949 0.000000 11 H 2.469430 3.460403 4.368533 1.096711 1.749691 12 C 3.516917 1.511139 2.234809 1.545933 2.184137 13 H 3.867485 2.134575 2.693451 2.184140 3.060207 14 H 4.368532 2.151480 2.469433 2.177071 2.391032 11 12 13 14 11 H 0.000000 12 C 2.177072 0.000000 13 H 2.391036 1.103950 0.000000 14 H 2.624766 1.096711 1.749690 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.265094 -0.729721 -0.092374 2 1 0 2.221556 -1.228565 -0.230697 3 6 0 1.265065 0.729770 0.092375 4 1 0 2.221507 1.228651 0.230696 5 6 0 0.120989 -1.428185 -0.059007 6 1 0 0.119888 -2.512826 -0.152027 7 6 0 0.120933 1.428188 0.059005 8 1 0 0.119794 2.512831 0.152023 9 6 0 -1.201751 -0.745952 0.202650 10 1 0 -1.438158 -0.843599 1.276559 11 1 0 -2.008823 -1.272597 -0.320853 12 6 0 -1.201780 0.745906 -0.202649 13 1 0 -1.438196 0.843548 -1.276557 14 1 0 -2.008872 1.272518 0.320856 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0298350 5.0255054 2.6432090 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1151931258 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001398 0.000000 0.000006 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418610231 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001302216 -0.002745846 0.001188256 2 1 0.000189136 0.000494304 -0.000201405 3 6 -0.001301700 0.002746205 -0.001188529 4 1 0.000188995 -0.000494406 0.000201496 5 6 0.001762142 0.000967986 -0.000030590 6 1 -0.000939537 -0.000383767 -0.000531284 7 6 0.001760797 -0.000968807 0.000030969 8 1 -0.000939122 0.000383927 0.000531228 9 6 0.000712188 -0.000842385 0.000509879 10 1 -0.000786954 -0.000558544 -0.000214706 11 1 0.000365263 -0.000382532 -0.000024658 12 6 0.000712944 0.000842677 -0.000510242 13 1 -0.000787139 0.000558725 0.000214844 14 1 0.000365203 0.000382463 0.000024743 ------------------------------------------------------------------- Cartesian Forces: Max 0.002746205 RMS 0.000952638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002059111 RMS 0.000496336 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.13D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5712D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01272 0.01481 0.01641 0.01993 Eigenvalues --- 0.02068 0.02349 0.03714 0.03920 0.05403 Eigenvalues --- 0.05905 0.09465 0.09518 0.09751 0.12182 Eigenvalues --- 0.13966 0.15957 0.15996 0.15998 0.20853 Eigenvalues --- 0.21215 0.21999 0.28132 0.30901 0.31013 Eigenvalues --- 0.32239 0.32383 0.32888 0.33074 0.35139 Eigenvalues --- 0.35141 0.35177 0.35193 0.37439 0.53756 Eigenvalues --- 0.56295 RFO step: Lambda=-2.36513157D-04 EMin= 5.05398180D-03 Quartic linear search produced a step of 0.10520. Iteration 1 RMS(Cart)= 0.02033740 RMS(Int)= 0.00023668 Iteration 2 RMS(Cart)= 0.00026410 RMS(Int)= 0.00007419 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R2 2.78005 -0.00206 0.00128 -0.00561 -0.00427 2.77578 R3 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R4 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R5 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R6 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R7 2.85564 0.00044 0.00185 0.00086 0.00269 2.85833 R8 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R9 2.85564 0.00044 0.00185 0.00086 0.00269 2.85833 R10 2.08616 -0.00043 -0.00161 -0.00126 -0.00287 2.08329 R11 2.07248 0.00010 -0.00210 0.00061 -0.00150 2.07098 R12 2.92139 -0.00140 0.00106 -0.00654 -0.00557 2.91582 R13 2.08616 -0.00043 -0.00161 -0.00126 -0.00287 2.08329 R14 2.07248 0.00010 -0.00210 0.00061 -0.00150 2.07098 A1 2.06126 0.00059 0.00204 0.00425 0.00629 2.06756 A2 2.11138 -0.00052 -0.00262 -0.00274 -0.00536 2.10602 A3 2.11021 -0.00006 0.00055 -0.00129 -0.00081 2.10941 A4 2.06126 0.00059 0.00204 0.00425 0.00629 2.06756 A5 2.11021 -0.00006 0.00055 -0.00129 -0.00080 2.10941 A6 2.11138 -0.00052 -0.00262 -0.00274 -0.00536 2.10602 A7 2.11500 -0.00108 -0.00224 -0.00563 -0.00782 2.10718 A8 2.11299 0.00010 -0.00154 -0.00218 -0.00388 2.10911 A9 2.05299 0.00099 0.00359 0.00778 0.01140 2.06440 A10 2.11499 -0.00108 -0.00224 -0.00562 -0.00781 2.10718 A11 2.11299 0.00009 -0.00154 -0.00218 -0.00388 2.10911 A12 2.05300 0.00099 0.00359 0.00778 0.01140 2.06440 A13 1.89226 0.00000 0.00081 -0.00158 -0.00069 1.89157 A14 1.92272 0.00034 -0.00032 0.00655 0.00630 1.92902 A15 1.97175 -0.00007 -0.00072 -0.00596 -0.00697 1.96478 A16 1.83826 0.00028 -0.00106 0.00588 0.00478 1.84304 A17 1.91813 -0.00011 0.00062 -0.00210 -0.00145 1.91668 A18 1.91585 -0.00041 0.00065 -0.00197 -0.00119 1.91466 A19 1.97175 -0.00007 -0.00071 -0.00596 -0.00697 1.96478 A20 1.89226 0.00000 0.00081 -0.00158 -0.00069 1.89157 A21 1.92272 0.00034 -0.00032 0.00655 0.00630 1.92902 A22 1.91813 -0.00011 0.00062 -0.00210 -0.00145 1.91668 A23 1.91585 -0.00041 0.00065 -0.00197 -0.00119 1.91466 A24 1.83825 0.00028 -0.00106 0.00588 0.00478 1.84304 D1 -0.15563 -0.00017 0.00372 -0.01808 -0.01435 -0.16999 D2 2.95857 0.00002 0.00058 -0.00893 -0.00835 2.95022 D3 2.95857 0.00002 0.00058 -0.00893 -0.00835 2.95022 D4 -0.21042 0.00020 -0.00256 0.00022 -0.00234 -0.21276 D5 0.01862 0.00000 0.00105 0.00004 0.00103 0.01965 D6 3.08711 0.00011 -0.00313 -0.00011 -0.00317 3.08395 D7 -3.09480 -0.00021 0.00429 -0.00948 -0.00529 -3.10009 D8 -0.02630 -0.00010 0.00011 -0.00963 -0.00949 -0.03579 D9 -3.09479 -0.00021 0.00429 -0.00948 -0.00529 -3.10009 D10 -0.02630 -0.00010 0.00011 -0.00963 -0.00949 -0.03579 D11 0.01862 0.00000 0.00106 0.00004 0.00103 0.01965 D12 3.08711 0.00011 -0.00313 -0.00010 -0.00317 3.08395 D13 -1.68173 0.00042 0.00328 0.03501 0.03832 -1.64341 D14 2.59829 -0.00010 0.00426 0.02536 0.02959 2.62788 D15 0.44867 0.00024 0.00417 0.02730 0.03145 0.48012 D16 1.38929 0.00044 -0.00086 0.03434 0.03346 1.42274 D17 -0.61388 -0.00008 0.00012 0.02469 0.02473 -0.58915 D18 -2.76350 0.00026 0.00003 0.02663 0.02659 -2.73692 D19 0.44866 0.00024 0.00417 0.02730 0.03145 0.48011 D20 -1.68173 0.00042 0.00328 0.03501 0.03832 -1.64341 D21 2.59829 -0.00010 0.00426 0.02536 0.02959 2.62788 D22 -2.76351 0.00026 0.00003 0.02663 0.02659 -2.73692 D23 1.38928 0.00044 -0.00086 0.03434 0.03346 1.42274 D24 -0.61389 -0.00008 0.00012 0.02469 0.02473 -0.58916 D25 -0.63049 -0.00007 -0.00634 -0.03363 -0.03998 -0.67047 D26 1.48532 -0.00019 -0.00534 -0.04122 -0.04658 1.43873 D27 -2.78392 -0.00014 -0.00590 -0.03644 -0.04232 -2.82624 D28 1.48532 -0.00019 -0.00534 -0.04121 -0.04658 1.43873 D29 -2.68206 -0.00031 -0.00434 -0.04880 -0.05319 -2.73525 D30 -0.66811 -0.00027 -0.00490 -0.04402 -0.04893 -0.71704 D31 -2.78392 -0.00014 -0.00590 -0.03644 -0.04232 -2.82624 D32 -0.66811 -0.00027 -0.00490 -0.04402 -0.04893 -0.71704 D33 1.34584 -0.00022 -0.00546 -0.03924 -0.04467 1.30117 Item Value Threshold Converged? Maximum Force 0.002059 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.066788 0.001800 NO RMS Displacement 0.020382 0.001200 NO Predicted change in Energy=-1.313762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257943 0.726985 -0.104111 2 1 0 -2.210774 1.228613 -0.257956 3 6 0 -1.257900 -0.727059 0.104108 4 1 0 -2.210703 -1.228742 0.257952 5 6 0 -0.112461 1.425788 -0.080607 6 1 0 -0.118617 2.507785 -0.196778 7 6 0 -0.112378 -1.425796 0.080604 8 1 0 -0.118472 -2.507793 0.196773 9 6 0 1.206490 0.743347 0.206610 10 1 0 1.415757 0.831416 1.285409 11 1 0 2.027481 1.266686 -0.296507 12 6 0 1.206534 -0.743278 -0.206609 13 1 0 1.415810 -0.831336 -1.285406 14 1 0 2.027553 -1.266569 0.296512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087743 0.000000 3 C 1.468878 2.205383 0.000000 4 H 2.205383 2.510927 1.087743 0.000000 5 C 1.342016 2.115006 2.445589 3.400555 0.000000 6 H 2.116104 2.452987 3.442778 4.306418 1.088233 7 C 2.445589 3.400555 1.342016 2.115006 2.856137 8 H 3.442777 4.306418 2.116104 2.452987 3.943353 9 C 2.483998 3.482672 2.871554 3.945755 1.512564 10 H 3.015019 3.961246 3.312516 4.295478 2.134180 11 H 3.335012 4.238601 3.863838 4.949423 2.156682 12 C 2.871555 3.945755 2.483998 3.482671 2.541746 13 H 3.312519 4.295481 3.015021 3.961247 2.980229 14 H 3.863838 4.949423 3.335011 4.238600 3.459865 6 7 8 9 10 6 H 0.000000 7 C 3.943353 0.000000 8 H 5.030994 1.088233 0.000000 9 C 2.243183 2.541745 3.510774 0.000000 10 H 2.713188 2.980227 3.832662 1.102432 0.000000 11 H 2.481130 3.459865 4.369798 1.095918 1.751035 12 C 3.510773 1.512564 2.243183 1.542985 2.179347 13 H 3.832663 2.134180 2.713187 2.179347 3.061672 14 H 4.369797 2.156681 2.481130 2.173014 2.398699 11 12 13 14 11 H 0.000000 12 C 2.173015 0.000000 13 H 2.398700 1.102432 0.000000 14 H 2.601741 1.095918 1.751035 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.263884 -0.728284 -0.094812 2 1 0 2.216704 -1.231856 -0.242235 3 6 0 1.263873 0.728302 0.094813 4 1 0 2.216686 1.231889 0.242236 5 6 0 0.118386 -1.426704 -0.062383 6 1 0 0.124519 -2.510097 -0.164722 7 6 0 0.118365 1.426706 0.062382 8 1 0 0.124483 2.510099 0.164718 9 6 0 -1.200550 -0.740621 0.216089 10 1 0 -1.409819 -0.814896 1.295925 11 1 0 -2.021551 -1.270328 -0.280301 12 6 0 -1.200561 0.740603 -0.216089 13 1 0 -1.409834 0.814876 -1.295924 14 1 0 -2.021569 1.270298 0.280304 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0416064 5.0270078 2.6531601 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2667609272 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001351 0.000000 0.000006 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418799654 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000602013 -0.001279838 0.000245733 2 1 0.000011251 -0.000047001 -0.000118616 3 6 -0.000602253 0.001279639 -0.000245673 4 1 0.000011333 0.000047064 0.000118559 5 6 0.000970274 0.000334139 0.000303220 6 1 -0.000000443 -0.000164597 -0.000298110 7 6 0.000970057 -0.000333790 -0.000303302 8 1 -0.000000409 0.000164399 0.000298207 9 6 -0.000489252 -0.000199600 -0.000562467 10 1 -0.000336693 -0.000337396 0.000641342 11 1 0.000446925 0.000177574 -0.000157299 12 6 -0.000488980 0.000199567 0.000562555 13 1 -0.000336726 0.000337399 -0.000641379 14 1 0.000446929 -0.000177559 0.000157229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001279838 RMS 0.000479474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031124 RMS 0.000246496 Search for a local minimum. Step number 3 out of a maximum of 81 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 DE= -1.89D-04 DEPred=-1.31D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4853D-01 5.3801D-01 Trust test= 1.44D+00 RLast= 1.79D-01 DXMaxT set to 5.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02113 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05909 0.09305 0.09441 0.09775 0.12119 Eigenvalues --- 0.15938 0.15951 0.15998 0.16164 0.20717 Eigenvalues --- 0.21133 0.21999 0.28049 0.31000 0.31662 Eigenvalues --- 0.32383 0.32868 0.32888 0.34529 0.35141 Eigenvalues --- 0.35147 0.35177 0.35213 0.37833 0.53720 Eigenvalues --- 0.55689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.53443459D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85465 -0.85465 Iteration 1 RMS(Cart)= 0.03180602 RMS(Int)= 0.00055611 Iteration 2 RMS(Cart)= 0.00062820 RMS(Int)= 0.00017856 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R2 2.77578 -0.00103 -0.00365 -0.00067 -0.00416 2.77162 R3 2.53604 0.00066 0.00185 0.00104 0.00298 2.53902 R4 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R5 2.53604 0.00066 0.00184 0.00104 0.00298 2.53902 R6 2.05646 -0.00013 -0.00063 0.00004 -0.00059 2.05587 R7 2.85833 -0.00039 0.00230 -0.00237 -0.00013 2.85820 R8 2.05646 -0.00013 -0.00063 0.00004 -0.00059 2.05587 R9 2.85833 -0.00039 0.00230 -0.00237 -0.00013 2.85820 R10 2.08329 0.00054 -0.00245 0.00294 0.00048 2.08378 R11 2.07098 0.00049 -0.00128 0.00149 0.00021 2.07120 R12 2.91582 -0.00049 -0.00476 -0.00040 -0.00533 2.91049 R13 2.08329 0.00054 -0.00245 0.00294 0.00048 2.08378 R14 2.07098 0.00049 -0.00128 0.00149 0.00021 2.07120 A1 2.06756 0.00000 0.00538 -0.00070 0.00476 2.07232 A2 2.10602 0.00005 -0.00458 0.00158 -0.00291 2.10311 A3 2.10941 -0.00005 -0.00069 -0.00101 -0.00188 2.10753 A4 2.06756 0.00000 0.00538 -0.00070 0.00476 2.07232 A5 2.10941 -0.00005 -0.00069 -0.00101 -0.00188 2.10753 A6 2.10602 0.00005 -0.00458 0.00158 -0.00291 2.10311 A7 2.10718 -0.00003 -0.00668 0.00358 -0.00290 2.10428 A8 2.10911 -0.00003 -0.00331 -0.00349 -0.00721 2.10190 A9 2.06440 0.00007 0.00975 0.00012 0.01006 2.07446 A10 2.10718 -0.00003 -0.00668 0.00358 -0.00290 2.10428 A11 2.10911 -0.00003 -0.00332 -0.00349 -0.00721 2.10190 A12 2.06440 0.00007 0.00974 0.00012 0.01006 2.07445 A13 1.89157 0.00003 -0.00059 -0.00022 -0.00068 1.89089 A14 1.92902 0.00000 0.00539 0.00086 0.00647 1.93550 A15 1.96478 0.00004 -0.00596 -0.00399 -0.01069 1.95410 A16 1.84304 0.00017 0.00409 0.00227 0.00625 1.84929 A17 1.91668 -0.00017 -0.00124 -0.00166 -0.00281 1.91386 A18 1.91466 -0.00007 -0.00102 0.00307 0.00235 1.91701 A19 1.96478 0.00004 -0.00595 -0.00399 -0.01069 1.95410 A20 1.89157 0.00003 -0.00059 -0.00022 -0.00068 1.89089 A21 1.92902 0.00000 0.00539 0.00086 0.00647 1.93550 A22 1.91668 -0.00017 -0.00124 -0.00166 -0.00282 1.91386 A23 1.91466 -0.00007 -0.00102 0.00307 0.00235 1.91701 A24 1.84304 0.00017 0.00409 0.00227 0.00625 1.84929 D1 -0.16999 -0.00009 -0.01227 -0.00675 -0.01904 -0.18903 D2 2.95022 -0.00008 -0.00713 -0.01339 -0.02049 2.92972 D3 2.95022 -0.00008 -0.00714 -0.01339 -0.02050 2.92972 D4 -0.21276 -0.00007 -0.00200 -0.02003 -0.02195 -0.23471 D5 0.01965 -0.00002 0.00088 -0.00285 -0.00202 0.01763 D6 3.08395 0.00007 -0.00271 0.00041 -0.00226 3.08169 D7 -3.10009 -0.00002 -0.00452 0.00396 -0.00063 -3.10072 D8 -0.03579 0.00006 -0.00811 0.00722 -0.00087 -0.03666 D9 -3.10009 -0.00002 -0.00452 0.00396 -0.00063 -3.10072 D10 -0.03579 0.00006 -0.00811 0.00722 -0.00088 -0.03666 D11 0.01965 -0.00002 0.00088 -0.00286 -0.00202 0.01763 D12 3.08395 0.00007 -0.00271 0.00040 -0.00226 3.08169 D13 -1.64341 0.00023 0.03275 0.02021 0.05298 -1.59043 D14 2.62788 0.00000 0.02529 0.01715 0.04230 2.67019 D15 0.48012 0.00007 0.02688 0.01539 0.04216 0.52228 D16 1.42274 0.00031 0.02859 0.02355 0.05219 1.47494 D17 -0.58915 0.00008 0.02113 0.02049 0.04152 -0.54763 D18 -2.73692 0.00014 0.02272 0.01872 0.04138 -2.69554 D19 0.48011 0.00007 0.02688 0.01539 0.04217 0.52228 D20 -1.64341 0.00023 0.03275 0.02021 0.05298 -1.59043 D21 2.62788 0.00000 0.02529 0.01716 0.04231 2.67019 D22 -2.73692 0.00014 0.02272 0.01873 0.04138 -2.69554 D23 1.42274 0.00031 0.02860 0.02355 0.05220 1.47494 D24 -0.58916 0.00008 0.02114 0.02049 0.04152 -0.54764 D25 -0.67047 -0.00012 -0.03416 -0.02663 -0.06075 -0.73122 D26 1.43873 -0.00017 -0.03981 -0.03074 -0.07058 1.36815 D27 -2.82624 -0.00010 -0.03617 -0.02719 -0.06330 -2.88954 D28 1.43873 -0.00017 -0.03981 -0.03074 -0.07058 1.36815 D29 -2.73525 -0.00021 -0.04546 -0.03484 -0.08041 -2.81566 D30 -0.71704 -0.00014 -0.04182 -0.03129 -0.07313 -0.79017 D31 -2.82624 -0.00010 -0.03617 -0.02719 -0.06330 -2.88954 D32 -0.71704 -0.00014 -0.04182 -0.03129 -0.07313 -0.79017 D33 1.30117 -0.00007 -0.03818 -0.02774 -0.06585 1.23532 Item Value Threshold Converged? Maximum Force 0.001031 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.105090 0.001800 NO RMS Displacement 0.031928 0.001200 NO Predicted change in Energy=-9.172469D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252207 0.723892 -0.117098 2 1 0 -2.201804 1.225757 -0.289468 3 6 0 -1.252166 -0.723966 0.117093 4 1 0 -2.201734 -1.225886 0.289461 5 6 0 -0.105507 1.423714 -0.093336 6 1 0 -0.113131 2.503016 -0.229775 7 6 0 -0.105425 -1.423722 0.093335 8 1 0 -0.112985 -2.503024 0.229773 9 6 0 1.204540 0.737141 0.222940 10 1 0 1.373017 0.795538 1.311116 11 1 0 2.045029 1.266022 -0.240896 12 6 0 1.204583 -0.737072 -0.222938 13 1 0 1.373066 -0.795459 -1.311113 14 1 0 2.045102 -1.265904 0.240900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087802 0.000000 3 C 1.466676 2.206473 0.000000 4 H 2.206473 2.519069 1.087802 0.000000 5 C 1.343591 2.114738 2.443693 3.400159 0.000000 6 H 2.115532 2.448981 3.439641 4.305413 1.087918 7 C 2.443694 3.400159 1.343591 2.114737 2.853549 8 H 3.439642 4.305413 2.115533 2.448983 3.940017 9 C 2.480203 3.479150 2.860322 3.931997 1.512494 10 H 2.989436 3.940342 3.259780 4.231876 2.133805 11 H 3.343800 4.247302 3.867777 4.952361 2.161353 12 C 2.860321 3.931996 2.480203 3.479150 2.530243 13 H 3.259779 4.231875 2.989436 3.940342 2.931533 14 H 3.867777 4.952360 3.343800 4.247302 3.459896 6 7 8 9 10 6 H 0.000000 7 C 3.940017 0.000000 8 H 5.027089 1.087918 0.000000 9 C 2.249338 2.530244 3.497798 0.000000 10 H 2.738332 2.931535 3.775979 1.102688 0.000000 11 H 2.487556 3.459897 4.368554 1.096030 1.755476 12 C 3.497798 1.512495 2.249338 1.540166 2.174991 13 H 3.775978 2.133805 2.738331 2.174990 3.067141 14 H 4.368554 2.161353 2.487554 2.172339 2.417975 11 12 13 14 11 H 0.000000 12 C 2.172339 0.000000 13 H 2.417975 1.102688 0.000000 14 H 2.577358 1.096030 1.755477 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260580 -0.726082 -0.102950 2 1 0 2.210160 -1.231245 -0.265495 3 6 0 1.260587 0.726070 0.102950 4 1 0 2.210172 1.231225 0.265495 5 6 0 0.113856 -1.425268 -0.065542 6 1 0 0.121444 -2.507027 -0.180900 7 6 0 0.113870 1.425268 0.065543 8 1 0 0.121466 2.507026 0.180899 9 6 0 -1.196168 -0.732611 0.237277 10 1 0 -1.364648 -0.769763 1.326384 11 1 0 -2.036675 -1.270412 -0.216155 12 6 0 -1.196161 0.732622 -0.237277 13 1 0 -1.364640 0.769775 -1.326384 14 1 0 -2.036662 1.270431 0.216155 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529728 5.0397073 2.6713950 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5268620038 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002181 0.000000 0.000006 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418898467 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000202572 0.000501833 0.000098766 2 1 -0.000147527 -0.000378837 -0.000094378 3 6 0.000202104 -0.000502135 -0.000098585 4 1 -0.000147412 0.000378938 0.000094297 5 6 -0.000400930 -0.000267251 0.000301409 6 1 0.000466397 -0.000027612 -0.000109720 7 6 -0.000400259 0.000267879 -0.000301723 8 1 0.000466186 0.000027417 0.000109835 9 6 -0.000401851 0.000129111 -0.000853366 10 1 0.000128862 -0.000194350 0.000520620 11 1 0.000152512 0.000227190 -0.000063074 12 6 -0.000402120 -0.000129302 0.000853650 13 1 0.000128903 0.000194275 -0.000520710 14 1 0.000152563 -0.000227156 0.000062979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853650 RMS 0.000333894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522594 RMS 0.000190853 Search for a local minimum. Step number 4 out of a maximum of 81 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 2 3 4 DE= -9.88D-05 DEPred=-9.17D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 9.0482D-01 7.9835D-01 Trust test= 1.08D+00 RLast= 2.66D-01 DXMaxT set to 7.98D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01457 0.01631 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09110 0.09332 0.09745 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17849 0.20517 Eigenvalues --- 0.21003 0.21999 0.27901 0.30977 0.31597 Eigenvalues --- 0.32383 0.32888 0.32921 0.35089 0.35141 Eigenvalues --- 0.35177 0.35183 0.35459 0.37379 0.53661 Eigenvalues --- 0.55674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.65902415D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20016 -0.49539 0.29524 Iteration 1 RMS(Cart)= 0.00258835 RMS(Int)= 0.00004229 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00004187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R2 2.77162 0.00007 0.00043 -0.00011 0.00028 2.77189 R3 2.53902 -0.00007 -0.00004 -0.00015 -0.00021 2.53881 R4 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R5 2.53902 -0.00007 -0.00004 -0.00015 -0.00021 2.53881 R6 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R7 2.85820 -0.00025 -0.00082 0.00044 -0.00036 2.85784 R8 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R9 2.85820 -0.00025 -0.00082 0.00044 -0.00036 2.85784 R10 2.08378 0.00052 0.00094 0.00043 0.00137 2.08515 R11 2.07120 0.00025 0.00048 -0.00001 0.00048 2.07167 R12 2.91049 -0.00015 0.00058 -0.00131 -0.00068 2.90981 R13 2.08378 0.00052 0.00094 0.00043 0.00137 2.08515 R14 2.07120 0.00025 0.00048 -0.00001 0.00048 2.07167 A1 2.07232 -0.00038 -0.00090 -0.00132 -0.00224 2.07008 A2 2.10311 0.00043 0.00100 0.00160 0.00258 2.10569 A3 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A4 2.07232 -0.00038 -0.00090 -0.00132 -0.00224 2.07008 A5 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A6 2.10311 0.00043 0.00100 0.00160 0.00258 2.10569 A7 2.10428 0.00045 0.00173 0.00101 0.00269 2.10697 A8 2.10190 0.00001 -0.00030 0.00033 0.00012 2.10203 A9 2.07446 -0.00046 -0.00135 -0.00104 -0.00244 2.07201 A10 2.10428 0.00045 0.00173 0.00101 0.00269 2.10697 A11 2.10190 0.00001 -0.00030 0.00033 0.00013 2.10202 A12 2.07445 -0.00046 -0.00135 -0.00104 -0.00244 2.07201 A13 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A14 1.93550 -0.00006 -0.00057 0.00046 -0.00016 1.93533 A15 1.95410 0.00005 -0.00008 -0.00013 -0.00003 1.95406 A16 1.84929 0.00002 -0.00016 0.00014 0.00001 1.84930 A17 1.91386 -0.00018 -0.00013 -0.00204 -0.00219 1.91167 A18 1.91701 0.00008 0.00082 0.00045 0.00120 1.91822 A19 1.95410 0.00005 -0.00008 -0.00013 -0.00003 1.95406 A20 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A21 1.93550 -0.00006 -0.00056 0.00046 -0.00016 1.93533 A22 1.91386 -0.00018 -0.00013 -0.00204 -0.00219 1.91167 A23 1.91701 0.00008 0.00082 0.00045 0.00120 1.91822 A24 1.84929 0.00002 -0.00016 0.00014 0.00001 1.84930 D1 -0.18903 -0.00010 0.00043 -0.00876 -0.00832 -0.19735 D2 2.92972 -0.00006 -0.00164 -0.00333 -0.00498 2.92475 D3 2.92972 -0.00006 -0.00164 -0.00333 -0.00497 2.92475 D4 -0.23471 -0.00002 -0.00370 0.00209 -0.00163 -0.23634 D5 0.01763 0.00002 -0.00071 -0.00062 -0.00132 0.01632 D6 3.08169 0.00006 0.00048 0.00398 0.00446 3.08615 D7 -3.10072 -0.00001 0.00144 -0.00610 -0.00466 -3.10538 D8 -0.03666 0.00003 0.00263 -0.00150 0.00112 -0.03555 D9 -3.10072 -0.00001 0.00144 -0.00611 -0.00466 -3.10538 D10 -0.03666 0.00003 0.00263 -0.00150 0.00112 -0.03555 D11 0.01763 0.00002 -0.00071 -0.00062 -0.00132 0.01632 D12 3.08169 0.00006 0.00048 0.00398 0.00446 3.08615 D13 -1.59043 0.00008 -0.00071 0.00261 0.00189 -1.58854 D14 2.67019 0.00004 -0.00027 0.00154 0.00130 2.67149 D15 0.52228 -0.00006 -0.00085 0.00072 -0.00011 0.52217 D16 1.47494 0.00017 0.00057 0.00722 0.00778 1.48271 D17 -0.54763 0.00012 0.00101 0.00616 0.00719 -0.54044 D18 -2.69554 0.00003 0.00043 0.00533 0.00578 -2.68976 D19 0.52228 -0.00006 -0.00085 0.00072 -0.00012 0.52217 D20 -1.59043 0.00008 -0.00071 0.00261 0.00189 -1.58854 D21 2.67019 0.00004 -0.00027 0.00154 0.00130 2.67149 D22 -2.69554 0.00003 0.00043 0.00533 0.00578 -2.68976 D23 1.47494 0.00017 0.00057 0.00722 0.00778 1.48271 D24 -0.54764 0.00012 0.00101 0.00616 0.00719 -0.54044 D25 -0.73122 0.00003 -0.00036 0.00000 -0.00038 -0.73160 D26 1.36815 0.00005 -0.00037 -0.00009 -0.00046 1.36769 D27 -2.88954 0.00002 -0.00017 -0.00083 -0.00102 -2.89056 D28 1.36815 0.00005 -0.00037 -0.00009 -0.00046 1.36769 D29 -2.81566 0.00007 -0.00039 -0.00017 -0.00054 -2.81620 D30 -0.79017 0.00004 -0.00019 -0.00091 -0.00110 -0.79127 D31 -2.88954 0.00002 -0.00017 -0.00083 -0.00102 -2.89056 D32 -0.79017 0.00004 -0.00019 -0.00091 -0.00110 -0.79127 D33 1.23532 0.00000 0.00001 -0.00165 -0.00166 1.23366 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.007345 0.001800 NO RMS Displacement 0.002590 0.001200 NO Predicted change in Energy=-7.147262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252542 0.723979 -0.117018 2 1 0 -2.202888 1.223088 -0.292989 3 6 0 -1.252500 -0.724053 0.117014 4 1 0 -2.202818 -1.223217 0.292983 5 6 0 -0.105858 1.423576 -0.092173 6 1 0 -0.109871 2.502383 -0.232471 7 6 0 -0.105776 -1.423584 0.092172 8 1 0 -0.109725 -2.502391 0.232469 9 6 0 1.203947 0.736742 0.223630 10 1 0 1.372391 0.791651 1.312728 11 1 0 2.044758 1.267121 -0.238502 12 6 0 1.203990 -0.736673 -0.223629 13 1 0 1.372440 -0.791573 -1.312726 14 1 0 2.044831 -1.267003 0.238506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087765 0.000000 3 C 1.466822 2.205152 0.000000 4 H 2.205152 2.515506 1.087765 0.000000 5 C 1.343480 2.116142 2.443534 3.398691 0.000000 6 H 2.117014 2.453768 3.440585 4.305418 1.087898 7 C 2.443534 3.398691 1.343480 2.116142 2.853122 8 H 3.440586 4.305418 2.117014 2.453769 3.939369 9 C 2.480029 3.479936 2.859969 3.930941 1.512304 10 H 2.989821 3.942979 3.258396 4.228675 2.135017 11 H 3.343943 4.248224 3.868214 4.952390 2.161260 12 C 2.859969 3.930941 2.480029 3.479936 2.529756 13 H 3.258396 4.228675 2.989821 3.942979 2.929505 14 H 3.868214 4.952389 3.343943 4.248224 3.460352 6 7 8 9 10 6 H 0.000000 7 C 3.939369 0.000000 8 H 5.026323 1.087898 0.000000 9 C 2.247583 2.529756 3.495396 0.000000 10 H 2.740682 2.929506 3.770191 1.103414 0.000000 11 H 2.483613 3.460352 4.367245 1.096281 1.756264 12 C 3.495396 1.512304 2.247583 1.539803 2.173598 13 H 3.770191 2.135017 2.740682 2.173598 3.065877 14 H 4.367245 2.161260 2.483613 2.173086 2.417475 11 12 13 14 11 H 0.000000 12 C 2.173086 0.000000 13 H 2.417475 1.103414 0.000000 14 H 2.578628 1.096281 1.756264 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260626 -0.726158 -0.102901 2 1 0 2.210957 -1.228628 -0.269121 3 6 0 1.260629 0.726154 0.102901 4 1 0 2.210961 1.228620 0.269122 5 6 0 0.113921 -1.425105 -0.064444 6 1 0 0.117900 -2.506438 -0.183716 7 6 0 0.113926 1.425105 0.064445 8 1 0 0.117908 2.506437 0.183715 9 6 0 -1.195863 -0.732213 0.237928 10 1 0 -1.364311 -0.765907 1.327887 11 1 0 -2.036691 -1.271461 -0.213795 12 6 0 -1.195861 0.732217 -0.237928 13 1 0 -1.364308 0.765911 -1.327887 14 1 0 -2.036686 1.271468 0.213795 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546035 5.0394694 2.6722270 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5394127721 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000165 0.000000 -0.000001 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418910112 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162138 0.000291035 -0.000132868 2 1 -0.000051701 -0.000110819 -0.000009815 3 6 0.000162021 -0.000291102 0.000132920 4 1 -0.000051672 0.000110842 0.000009790 5 6 -0.000188851 -0.000105130 0.000034726 6 1 0.000148522 -0.000002924 0.000011372 7 6 -0.000188629 0.000105293 -0.000034805 8 1 0.000148449 0.000002875 -0.000011343 9 6 -0.000104309 -0.000004984 -0.000040363 10 1 0.000015935 0.000015149 0.000132600 11 1 0.000018270 0.000077616 -0.000016906 12 6 -0.000104429 0.000004926 0.000040440 13 1 0.000015963 -0.000015168 -0.000132625 14 1 0.000018294 -0.000077608 0.000016878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291102 RMS 0.000109338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150971 RMS 0.000064034 Search for a local minimum. Step number 5 out of a maximum of 81 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 2 3 4 5 DE= -1.16D-05 DEPred=-7.15D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 1.3427D+00 7.2909D-02 Trust test= 1.63D+00 RLast= 2.43D-02 DXMaxT set to 7.98D-01 ITU= 1 1 1 1 0 DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 47288203 trying DSYEV. Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02215 0.02345 0.03810 0.04205 0.05462 Eigenvalues --- 0.06006 0.09205 0.09330 0.09681 0.12029 Eigenvalues --- 0.12770 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20955 0.21999 0.28081 0.30977 0.31628 Eigenvalues --- 0.32383 0.32411 0.32888 0.33339 0.35141 Eigenvalues --- 0.35142 0.35177 0.35215 0.37297 0.53660 Eigenvalues --- 0.56025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.20351855D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13396 0.02026 -0.33207 0.17785 Iteration 1 RMS(Cart)= 0.00223931 RMS(Int)= 0.00002018 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00002004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R2 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R3 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R4 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R5 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R6 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05579 R7 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R8 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05579 R9 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R10 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R11 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R12 2.90981 0.00005 0.00008 -0.00020 -0.00010 2.90971 R13 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R14 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 A1 2.07008 -0.00012 -0.00068 -0.00026 -0.00095 2.06913 A2 2.10569 0.00013 0.00085 0.00041 0.00126 2.10695 A3 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A4 2.07008 -0.00012 -0.00068 -0.00026 -0.00095 2.06913 A5 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A6 2.10569 0.00013 0.00085 0.00041 0.00126 2.10695 A7 2.10697 0.00015 0.00130 0.00015 0.00143 2.10840 A8 2.10203 0.00000 -0.00040 0.00000 -0.00036 2.10166 A9 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A10 2.10697 0.00015 0.00130 0.00015 0.00143 2.10840 A11 2.10202 0.00000 -0.00040 0.00000 -0.00036 2.10166 A12 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A13 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A14 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A15 1.95406 -0.00001 -0.00041 -0.00036 -0.00069 1.95337 A16 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A17 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A18 1.91822 0.00004 0.00074 -0.00017 0.00053 1.91875 A19 1.95406 -0.00001 -0.00041 -0.00036 -0.00069 1.95337 A20 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A21 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A22 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A23 1.91822 0.00004 0.00074 -0.00017 0.00053 1.91875 A24 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 D1 -0.19735 -0.00001 -0.00150 -0.00107 -0.00256 -0.19991 D2 2.92475 -0.00004 -0.00234 -0.00085 -0.00320 2.92155 D3 2.92475 -0.00004 -0.00234 -0.00085 -0.00320 2.92155 D4 -0.23634 -0.00007 -0.00319 -0.00063 -0.00383 -0.24017 D5 0.01632 0.00000 -0.00067 0.00021 -0.00046 0.01586 D6 3.08615 0.00000 0.00081 0.00027 0.00108 3.08723 D7 -3.10538 0.00003 0.00022 0.00000 0.00022 -3.10516 D8 -0.03555 0.00003 0.00170 0.00006 0.00175 -0.03379 D9 -3.10538 0.00003 0.00022 0.00000 0.00022 -3.10516 D10 -0.03555 0.00003 0.00170 0.00006 0.00175 -0.03379 D11 0.01632 0.00000 -0.00067 0.00021 -0.00046 0.01586 D12 3.08615 0.00000 0.00081 0.00027 0.00108 3.08723 D13 -1.58854 -0.00001 0.00161 0.00039 0.00199 -1.58655 D14 2.67149 0.00002 0.00144 0.00036 0.00181 2.67329 D15 0.52217 0.00001 0.00089 0.00100 0.00190 0.52406 D16 1.48271 0.00000 0.00314 0.00046 0.00359 1.48630 D17 -0.54044 0.00003 0.00297 0.00043 0.00341 -0.53704 D18 -2.68976 0.00002 0.00243 0.00107 0.00350 -2.68627 D19 0.52217 0.00001 0.00089 0.00100 0.00190 0.52406 D20 -1.58854 -0.00001 0.00161 0.00039 0.00199 -1.58655 D21 2.67149 0.00002 0.00144 0.00036 0.00181 2.67329 D22 -2.68976 0.00002 0.00243 0.00107 0.00350 -2.68627 D23 1.48271 0.00000 0.00314 0.00046 0.00359 1.48630 D24 -0.54044 0.00003 0.00297 0.00043 0.00341 -0.53704 D25 -0.73160 -0.00005 -0.00231 -0.00138 -0.00370 -0.73530 D26 1.36769 -0.00003 -0.00266 -0.00091 -0.00357 1.36412 D27 -2.89056 -0.00001 -0.00237 -0.00072 -0.00310 -2.89367 D28 1.36769 -0.00003 -0.00266 -0.00091 -0.00357 1.36412 D29 -2.81620 -0.00001 -0.00301 -0.00044 -0.00344 -2.81964 D30 -0.79127 0.00001 -0.00272 -0.00025 -0.00297 -0.79424 D31 -2.89056 -0.00001 -0.00237 -0.00072 -0.00310 -2.89367 D32 -0.79127 0.00001 -0.00272 -0.00025 -0.00297 -0.79424 D33 1.23366 0.00003 -0.00243 -0.00007 -0.00251 1.23115 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006481 0.001800 NO RMS Displacement 0.002240 0.001200 NO Predicted change in Energy=-1.703674D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252194 0.723903 -0.118298 2 1 0 -2.202906 1.221601 -0.296238 3 6 0 -1.252152 -0.723977 0.118293 4 1 0 -2.202836 -1.221731 0.296231 5 6 0 -0.105666 1.423476 -0.092419 6 1 0 -0.107872 2.502075 -0.234199 7 6 0 -0.105584 -1.423484 0.092418 8 1 0 -0.107728 -2.502083 0.234198 9 6 0 1.203463 0.736328 0.224900 10 1 0 1.370184 0.789320 1.314648 11 1 0 2.044929 1.267734 -0.235073 12 6 0 1.203506 -0.736259 -0.224899 13 1 0 1.370233 -0.789241 -1.314646 14 1 0 2.045003 -1.267617 0.235076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087759 0.000000 3 C 1.467083 2.204778 0.000000 4 H 2.204778 2.514138 1.087759 0.000000 5 C 1.343354 2.116769 2.443438 3.397983 0.000000 6 H 2.117735 2.456141 3.441082 4.305457 1.087880 7 C 2.443437 3.397983 1.343354 2.116769 2.852954 8 H 3.441082 4.305457 2.117735 2.456141 3.939124 9 C 2.479554 3.480004 2.859004 3.929625 1.512178 10 H 2.989060 3.943196 3.255454 4.224686 2.135446 11 H 3.343712 4.248527 3.868143 4.952093 2.160941 12 C 2.859003 3.929625 2.479554 3.480004 2.529019 13 H 3.255454 4.224686 2.989060 3.943196 2.927155 14 H 3.868143 4.952093 3.343713 4.248527 3.460435 6 7 8 9 10 6 H 0.000000 7 C 3.939124 0.000000 8 H 5.026032 1.087880 0.000000 9 C 2.246828 2.529019 3.493796 0.000000 10 H 2.741735 2.927155 3.766288 1.103701 0.000000 11 H 2.481563 3.460435 4.366425 1.096373 1.756644 12 C 3.493796 1.512178 2.246828 1.539750 2.173793 13 H 3.766288 2.135446 2.741735 2.173793 3.066765 14 H 4.366425 2.160941 2.481563 2.173496 2.419058 11 12 13 14 11 H 0.000000 12 C 2.173496 0.000000 13 H 2.419058 1.103701 0.000000 14 H 2.578574 1.096373 1.756644 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260292 -0.726138 -0.103956 2 1 0 2.210990 -1.227286 -0.272018 3 6 0 1.260293 0.726137 0.103956 4 1 0 2.210991 1.227284 0.272018 5 6 0 0.113743 -1.425029 -0.064251 6 1 0 0.115918 -2.506221 -0.184674 7 6 0 0.113745 1.425029 0.064251 8 1 0 0.115920 2.506221 0.184675 9 6 0 -1.195366 -0.731701 0.239416 10 1 0 -1.362090 -0.763128 1.329998 11 1 0 -2.036847 -1.272075 -0.209960 12 6 0 -1.195365 0.731702 -0.239416 13 1 0 -1.362089 0.763130 -1.329998 14 1 0 -2.036846 1.272077 0.209960 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548306 5.0408633 2.6736322 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5575296054 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000133 0.000000 -0.000001 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418911808 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029988 0.000091838 -0.000009805 2 1 -0.000004133 -0.000007450 -0.000002032 3 6 0.000030007 -0.000091823 0.000009799 4 1 -0.000004137 0.000007444 0.000002036 5 6 -0.000053500 0.000003529 -0.000023634 6 1 0.000000065 0.000007468 0.000005732 7 6 -0.000053487 -0.000003549 0.000023640 8 1 0.000000059 -0.000007460 -0.000005736 9 6 0.000044851 -0.000043773 0.000053283 10 1 -0.000010239 -0.000001135 -0.000033783 11 1 -0.000007034 0.000006425 0.000005804 12 6 0.000044825 0.000043775 -0.000053284 13 1 -0.000010235 0.000001136 0.000033783 14 1 -0.000007030 -0.000006425 -0.000005803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091838 RMS 0.000031746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070511 RMS 0.000013967 Search for a local minimum. Step number 6 out of a maximum of 81 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 2 3 4 5 6 DE= -1.70D-06 DEPred=-1.70D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 1.3427D+00 4.7885D-02 Trust test= 9.95D-01 RLast= 1.60D-02 DXMaxT set to 7.98D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01335 0.01634 0.01975 Eigenvalues --- 0.02230 0.02345 0.03814 0.04225 0.05462 Eigenvalues --- 0.05997 0.09005 0.09324 0.09582 0.12025 Eigenvalues --- 0.12289 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20942 0.21999 0.28063 0.30974 0.31659 Eigenvalues --- 0.32383 0.32888 0.32979 0.33235 0.35140 Eigenvalues --- 0.35141 0.35177 0.35216 0.38143 0.53655 Eigenvalues --- 0.55702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.65055697D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25499 -0.28632 0.01577 0.05134 -0.03579 Iteration 1 RMS(Cart)= 0.00076578 RMS(Int)= 0.00000651 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R2 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R3 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R4 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R5 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R6 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R7 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R8 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R9 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R10 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R11 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R12 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R13 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R14 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 A1 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A2 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A3 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A4 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A5 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A6 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A7 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A8 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A9 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A10 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A11 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A12 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A13 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A14 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A15 1.95337 0.00000 -0.00026 0.00002 -0.00027 1.95311 A16 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A17 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A18 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A19 1.95337 0.00000 -0.00026 0.00002 -0.00027 1.95311 A20 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A21 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A22 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A23 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A24 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 D1 -0.19991 0.00000 -0.00061 -0.00006 -0.00067 -0.20058 D2 2.92155 0.00000 -0.00064 -0.00001 -0.00064 2.92091 D3 2.92155 0.00000 -0.00064 -0.00001 -0.00064 2.92091 D4 -0.24017 0.00000 -0.00067 0.00005 -0.00062 -0.24079 D5 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01600 D6 3.08723 0.00000 0.00006 0.00000 0.00006 3.08729 D7 -3.10516 0.00001 0.00002 0.00010 0.00012 -3.10504 D8 -0.03379 0.00000 0.00009 -0.00005 0.00004 -0.03376 D9 -3.10516 0.00001 0.00002 0.00010 0.00012 -3.10504 D10 -0.03379 0.00000 0.00009 -0.00005 0.00004 -0.03376 D11 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01600 D12 3.08723 0.00000 0.00006 0.00000 0.00006 3.08729 D13 -1.58655 0.00000 0.00100 0.00020 0.00119 -1.58536 D14 2.67329 0.00001 0.00082 0.00023 0.00104 2.67434 D15 0.52406 0.00000 0.00096 0.00007 0.00103 0.52509 D16 1.48630 0.00000 0.00106 0.00005 0.00111 1.48741 D17 -0.53704 0.00000 0.00088 0.00008 0.00096 -0.53607 D18 -2.68627 0.00000 0.00102 -0.00007 0.00095 -2.68532 D19 0.52406 0.00000 0.00096 0.00007 0.00103 0.52509 D20 -1.58655 0.00000 0.00100 0.00020 0.00119 -1.58536 D21 2.67329 0.00001 0.00082 0.00023 0.00104 2.67434 D22 -2.68627 0.00000 0.00102 -0.00007 0.00095 -2.68532 D23 1.48630 0.00000 0.00106 0.00005 0.00111 1.48741 D24 -0.53704 0.00000 0.00088 0.00008 0.00096 -0.53607 D25 -0.73530 -0.00001 -0.00142 -0.00011 -0.00152 -0.73682 D26 1.36412 -0.00001 -0.00147 -0.00019 -0.00166 1.36247 D27 -2.89367 0.00000 -0.00129 -0.00017 -0.00145 -2.89512 D28 1.36412 -0.00001 -0.00147 -0.00019 -0.00166 1.36247 D29 -2.81964 0.00000 -0.00151 -0.00027 -0.00179 -2.82143 D30 -0.79424 0.00000 -0.00134 -0.00025 -0.00159 -0.79583 D31 -2.89367 0.00000 -0.00129 -0.00017 -0.00145 -2.89512 D32 -0.79424 0.00000 -0.00134 -0.00025 -0.00159 -0.79583 D33 1.23115 0.00000 -0.00116 -0.00022 -0.00138 1.22977 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002564 0.001800 NO RMS Displacement 0.000766 0.001200 YES Predicted change in Energy=-5.022676D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252044 0.723905 -0.118650 2 1 0 -2.202758 1.221406 -0.297135 3 6 0 -1.252002 -0.723979 0.118645 4 1 0 -2.202688 -1.221535 0.297128 5 6 0 -0.105533 1.423473 -0.092739 6 1 0 -0.107599 2.502029 -0.234904 7 6 0 -0.105451 -1.423481 0.092737 8 1 0 -0.107454 -2.502037 0.234903 9 6 0 1.203416 0.736158 0.225313 10 1 0 1.369212 0.788454 1.315183 11 1 0 2.045244 1.267802 -0.233716 12 6 0 1.203459 -0.736089 -0.225311 13 1 0 1.369261 -0.788375 -1.315181 14 1 0 2.045317 -1.267684 0.233720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087760 0.000000 3 C 1.467200 2.204843 0.000000 4 H 2.204843 2.514182 1.087760 0.000000 5 C 1.343337 2.116828 2.443486 3.397959 0.000000 6 H 2.117781 2.456331 3.441190 4.305507 1.087887 7 C 2.443486 3.397959 1.343337 2.116828 2.852989 8 H 3.441190 4.305507 2.117781 2.456331 3.939160 9 C 2.479464 3.480006 2.858750 3.929283 1.512252 10 H 2.988483 3.942840 3.254216 4.223146 2.135502 11 H 3.343826 4.248729 3.868227 4.952123 2.161007 12 C 2.858750 3.929283 2.479464 3.480006 2.528783 13 H 3.254216 4.223146 2.988483 3.942840 2.926031 14 H 3.868227 4.952123 3.343826 4.248729 3.460500 6 7 8 9 10 6 H 0.000000 7 C 3.939160 0.000000 8 H 5.026072 1.087887 0.000000 9 C 2.246967 2.528783 3.493476 0.000000 10 H 2.742277 2.926031 3.764954 1.103649 0.000000 11 H 2.481542 3.460500 4.366394 1.096371 1.756668 12 C 3.493476 1.512252 2.246967 1.539666 2.173667 13 H 3.764954 2.135502 2.742277 2.173667 3.066791 14 H 4.366394 2.161007 2.481542 2.173534 2.419584 11 12 13 14 11 H 0.000000 12 C 2.173534 0.000000 13 H 2.419584 1.103649 0.000000 14 H 2.578214 1.096371 1.756668 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260196 -0.726165 -0.104181 2 1 0 2.210896 -1.227156 -0.272703 3 6 0 1.260196 0.726164 0.104181 4 1 0 2.210896 1.227155 0.272703 5 6 0 0.113664 -1.425044 -0.064320 6 1 0 0.115699 -2.506222 -0.184939 7 6 0 0.113665 1.425044 0.064320 8 1 0 0.115700 2.506222 0.184939 9 6 0 -1.195265 -0.731481 0.239954 10 1 0 -1.361064 -0.762019 1.330650 11 1 0 -2.037108 -1.272153 -0.208379 12 6 0 -1.195264 0.731482 -0.239954 13 1 0 -1.361064 0.762019 -1.330650 14 1 0 -2.037108 1.272154 0.208379 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547709 5.0411548 2.6739983 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609280514 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 0.000000 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007746 0.000016518 -0.000001037 2 1 -0.000001278 -0.000001981 0.000001829 3 6 0.000007751 -0.000016512 0.000001036 4 1 -0.000001280 0.000001979 -0.000001828 5 6 -0.000016612 0.000000084 0.000000849 6 1 -0.000001312 -0.000000256 0.000003141 7 6 -0.000016612 -0.000000091 -0.000000845 8 1 -0.000001312 0.000000259 -0.000003143 9 6 0.000018357 -0.000010474 0.000007183 10 1 -0.000001367 0.000002008 -0.000004198 11 1 -0.000005535 -0.000000650 0.000001002 12 6 0.000018355 0.000010476 -0.000007185 13 1 -0.000001366 -0.000002008 0.000004199 14 1 -0.000005534 0.000000649 -0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018357 RMS 0.000007512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012392 RMS 0.000003220 Search for a local minimum. Step number 7 out of a maximum of 81 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 2 3 4 5 6 7 DE= -6.45D-08 DEPred=-5.02D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.14D-03 DXMaxT set to 7.98D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01332 0.01634 0.01963 Eigenvalues --- 0.02261 0.02346 0.03815 0.04203 0.05462 Eigenvalues --- 0.06011 0.08890 0.09322 0.09410 0.12022 Eigenvalues --- 0.12094 0.15939 0.15958 0.15998 0.20503 Eigenvalues --- 0.20978 0.21999 0.28048 0.30974 0.31362 Eigenvalues --- 0.32324 0.32383 0.32888 0.33384 0.35029 Eigenvalues --- 0.35141 0.35162 0.35177 0.35447 0.53654 Eigenvalues --- 0.54553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07356 -0.08598 0.00877 -0.00355 0.00720 Iteration 1 RMS(Cart)= 0.00021111 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R2 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R3 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R4 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R5 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R6 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R7 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R8 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R9 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R10 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R11 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R12 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R13 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R14 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 A1 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A2 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A3 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A4 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A5 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A8 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A9 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A10 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A11 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A12 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A13 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A14 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A15 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A16 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A17 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A18 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A19 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A20 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A21 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A22 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A23 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A24 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 D1 -0.20058 0.00000 0.00015 -0.00001 0.00014 -0.20044 D2 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D3 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D4 -0.24079 0.00000 0.00017 -0.00002 0.00015 -0.24064 D5 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D6 3.08729 0.00000 -0.00001 0.00001 0.00001 3.08730 D7 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D8 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D9 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D10 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D11 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D12 3.08729 0.00000 -0.00001 0.00001 0.00001 3.08730 D13 -1.58536 0.00000 -0.00033 -0.00002 -0.00035 -1.58570 D14 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D15 0.52509 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D16 1.48741 0.00000 -0.00037 0.00002 -0.00034 1.48707 D17 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D18 -2.68532 0.00000 -0.00029 0.00003 -0.00027 -2.68558 D19 0.52509 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D20 -1.58536 0.00000 -0.00033 -0.00002 -0.00035 -1.58570 D21 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D22 -2.68532 0.00000 -0.00029 0.00003 -0.00027 -2.68558 D23 1.48741 0.00000 -0.00037 0.00002 -0.00034 1.48707 D24 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D25 -0.73682 0.00000 0.00037 0.00002 0.00039 -0.73643 D26 1.36247 0.00000 0.00043 0.00000 0.00043 1.36290 D27 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D28 1.36247 0.00000 0.00043 0.00000 0.00043 1.36290 D29 -2.82143 0.00000 0.00049 -0.00003 0.00046 -2.82096 D30 -0.79583 0.00000 0.00045 0.00001 0.00046 -0.79536 D31 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D32 -0.79583 0.00000 0.00045 0.00001 0.00046 -0.79536 D33 1.22977 0.00000 0.00041 0.00005 0.00046 1.23023 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000697 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-3.740136D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4672 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3433 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0878 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3433 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0879 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5123 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,12) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.5486 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7261 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.7151 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.5486 -DE/DX = 0.0 ! ! A5 A(1,3,7) 120.7151 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.7261 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.8079 -DE/DX = 0.0 ! ! A8 A(1,5,9) 120.4049 -DE/DX = 0.0 ! ! A9 A(6,5,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,7,8) 120.8079 -DE/DX = 0.0 ! ! A11 A(3,7,12) 120.4049 -DE/DX = 0.0 ! ! A12 A(8,7,12) 118.6676 -DE/DX = 0.0 ! ! A13 A(5,9,10) 108.4323 -DE/DX = 0.0 ! ! A14 A(5,9,11) 110.8645 -DE/DX = 0.0 ! ! A15 A(5,9,12) 111.9048 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9696 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5317 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9451 -DE/DX = 0.0 ! ! A19 A(7,12,9) 111.9048 -DE/DX = 0.0 ! ! A20 A(7,12,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(7,12,14) 110.8645 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5317 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.9451 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9696 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -11.4924 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 167.3557 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 167.3557 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -13.7962 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.917 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 176.8888 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -177.9059 -DE/DX = 0.0 ! ! D8 D(3,1,5,9) -1.9342 -DE/DX = 0.0 ! ! D9 D(1,3,7,8) -177.9059 -DE/DX = 0.0 ! ! D10 D(1,3,7,12) -1.9342 -DE/DX = 0.0 ! ! D11 D(4,3,7,8) 0.917 -DE/DX = 0.0 ! ! D12 D(4,3,7,12) 176.8888 -DE/DX = 0.0 ! ! D13 D(1,5,9,10) -90.8344 -DE/DX = 0.0 ! ! D14 D(1,5,9,11) 153.2282 -DE/DX = 0.0 ! ! D15 D(1,5,9,12) 30.0856 -DE/DX = 0.0 ! ! D16 D(6,5,9,10) 85.2226 -DE/DX = 0.0 ! ! D17 D(6,5,9,11) -30.7148 -DE/DX = 0.0 ! ! D18 D(6,5,9,12) -153.8574 -DE/DX = 0.0 ! ! D19 D(3,7,12,9) 30.0856 -DE/DX = 0.0 ! ! D20 D(3,7,12,13) -90.8344 -DE/DX = 0.0 ! ! D21 D(3,7,12,14) 153.2282 -DE/DX = 0.0 ! ! D22 D(8,7,12,9) -153.8574 -DE/DX = 0.0 ! ! D23 D(8,7,12,13) 85.2226 -DE/DX = 0.0 ! ! D24 D(8,7,12,14) -30.7148 -DE/DX = 0.0 ! ! D25 D(5,9,12,7) -42.2169 -DE/DX = 0.0 ! ! D26 D(5,9,12,13) 78.0636 -DE/DX = 0.0 ! ! D27 D(5,9,12,14) -165.8781 -DE/DX = 0.0 ! ! D28 D(10,9,12,7) 78.0637 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -161.6558 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -45.5976 -DE/DX = 0.0 ! ! D31 D(11,9,12,7) -165.8781 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -45.5976 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 70.4607 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252044 0.723905 -0.118650 2 1 0 -2.202758 1.221406 -0.297135 3 6 0 -1.252002 -0.723979 0.118645 4 1 0 -2.202688 -1.221535 0.297128 5 6 0 -0.105533 1.423473 -0.092739 6 1 0 -0.107599 2.502029 -0.234904 7 6 0 -0.105451 -1.423481 0.092737 8 1 0 -0.107454 -2.502037 0.234903 9 6 0 1.203416 0.736158 0.225313 10 1 0 1.369212 0.788454 1.315183 11 1 0 2.045244 1.267802 -0.233716 12 6 0 1.203459 -0.736089 -0.225311 13 1 0 1.369261 -0.788375 -1.315181 14 1 0 2.045317 -1.267684 0.233720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087760 0.000000 3 C 1.467200 2.204843 0.000000 4 H 2.204843 2.514182 1.087760 0.000000 5 C 1.343337 2.116828 2.443486 3.397959 0.000000 6 H 2.117781 2.456331 3.441190 4.305507 1.087887 7 C 2.443486 3.397959 1.343337 2.116828 2.852989 8 H 3.441190 4.305507 2.117781 2.456331 3.939160 9 C 2.479464 3.480006 2.858750 3.929283 1.512252 10 H 2.988483 3.942840 3.254216 4.223146 2.135502 11 H 3.343826 4.248729 3.868227 4.952123 2.161007 12 C 2.858750 3.929283 2.479464 3.480006 2.528783 13 H 3.254216 4.223146 2.988483 3.942840 2.926031 14 H 3.868227 4.952123 3.343826 4.248729 3.460500 6 7 8 9 10 6 H 0.000000 7 C 3.939160 0.000000 8 H 5.026072 1.087887 0.000000 9 C 2.246967 2.528783 3.493476 0.000000 10 H 2.742277 2.926031 3.764954 1.103649 0.000000 11 H 2.481542 3.460500 4.366394 1.096371 1.756668 12 C 3.493476 1.512252 2.246967 1.539666 2.173667 13 H 3.764954 2.135502 2.742277 2.173667 3.066791 14 H 4.366394 2.161007 2.481542 2.173534 2.419584 11 12 13 14 11 H 0.000000 12 C 2.173534 0.000000 13 H 2.419584 1.103649 0.000000 14 H 2.578214 1.096371 1.756668 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260196 -0.726165 -0.104181 2 1 0 2.210896 -1.227156 -0.272703 3 6 0 1.260196 0.726164 0.104181 4 1 0 2.210896 1.227155 0.272703 5 6 0 0.113664 -1.425044 -0.064320 6 1 0 0.115699 -2.506222 -0.184939 7 6 0 0.113665 1.425044 0.064320 8 1 0 0.115700 2.506222 0.184939 9 6 0 -1.195265 -0.731481 0.239954 10 1 0 -1.361064 -0.762019 1.330650 11 1 0 -2.037108 -1.272153 -0.208379 12 6 0 -1.195264 0.731482 -0.239954 13 1 0 -1.361064 0.762019 -1.330650 14 1 0 -2.037108 1.272154 0.208379 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547709 5.0411548 2.6739983 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48783 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.361585 0.435981 -0.047882 0.665112 -0.035830 2 H 0.361585 0.614979 -0.047882 -0.005102 -0.050021 -0.008026 3 C 0.435981 -0.047882 4.826546 0.361585 -0.032211 0.005068 4 H -0.047882 -0.005102 0.361585 0.614979 0.005827 -0.000167 5 C 0.665112 -0.050021 -0.032211 0.005827 4.934231 0.361438 6 H -0.035830 -0.008026 0.005068 -0.000167 0.361438 0.600692 7 C -0.032211 0.005827 0.665112 -0.050021 -0.039849 0.000278 8 H 0.005068 -0.000167 -0.035830 -0.008026 0.000278 0.000013 9 C -0.035436 0.006482 -0.027372 -0.000093 0.371965 -0.051529 10 H -0.007369 -0.000178 0.003809 0.000007 -0.041263 0.002542 11 H 0.003142 -0.000148 0.000777 0.000009 -0.029602 -0.004162 12 C -0.027372 -0.000093 -0.035436 0.006482 -0.028050 0.003777 13 H 0.003809 0.000007 -0.007369 -0.000178 0.001472 0.000035 14 H 0.000777 0.000009 0.003142 -0.000148 0.003799 -0.000140 7 8 9 10 11 12 1 C -0.032211 0.005068 -0.035436 -0.007369 0.003142 -0.027372 2 H 0.005827 -0.000167 0.006482 -0.000178 -0.000148 -0.000093 3 C 0.665112 -0.035830 -0.027372 0.003809 0.000777 -0.035436 4 H -0.050021 -0.008026 -0.000093 0.000007 0.000009 0.006482 5 C -0.039849 0.000278 0.371965 -0.041263 -0.029602 -0.028050 6 H 0.000278 0.000013 -0.051529 0.002542 -0.004162 0.003777 7 C 4.934231 0.361438 -0.028050 0.001472 0.003799 0.371965 8 H 0.361438 0.600692 0.003777 0.000035 -0.000140 -0.051529 9 C -0.028050 0.003777 5.031065 0.359874 0.364904 0.372943 10 H 0.001472 0.000035 0.359874 0.606489 -0.037742 -0.036899 11 H 0.003799 -0.000140 0.364904 -0.037742 0.599606 -0.032908 12 C 0.371965 -0.051529 0.372943 -0.036899 -0.032908 5.031065 13 H -0.041263 0.002542 -0.036899 0.006698 -0.006978 0.359874 14 H -0.029602 -0.004162 -0.032908 -0.006978 -0.000081 0.364904 13 14 1 C 0.003809 0.000777 2 H 0.000007 0.000009 3 C -0.007369 0.003142 4 H -0.000178 -0.000148 5 C 0.001472 0.003799 6 H 0.000035 -0.000140 7 C -0.041263 -0.029602 8 H 0.002542 -0.004162 9 C -0.036899 -0.032908 10 H 0.006698 -0.006978 11 H -0.006978 -0.000081 12 C 0.359874 0.364904 13 H 0.606489 -0.037742 14 H -0.037742 0.599606 Mulliken charges: 1 1 C -0.115919 2 H 0.122729 3 C -0.115919 4 H 0.122730 5 C -0.123125 6 H 0.126011 7 C -0.123125 8 H 0.126011 9 C -0.298724 10 H 0.149503 11 H 0.139525 12 C -0.298724 13 H 0.149503 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 3 C 0.006810 5 C 0.002886 7 C 0.002886 9 C -0.009696 12 C -0.009696 Electronic spatial extent (au): = 508.2422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4450 ZZZZ= -60.8317 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609280514D+02 E-N=-9.769112991242D+02 KE= 2.310703019375D+02 1\1\GINC-CX1-102-17-1\FOpt\RB3LYP\6-31G(d)\C6H8\SCAN-USER-1\17-Nov-201 7\0\\# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne\\Title Card Required\\0,1\C,-1.2520441388,0.7239047045,-0.118649842 1\H,-2.2027584296,1.221406128,-0.2971349343\C,-1.2520023496,-0.7239788 245,0.1186454691\H,-2.2026881543,-1.2215354998,0.297128254\C,-0.105533 2558,1.4234731354,-0.0927390217\H,-0.107598887,2.5020293323,-0.2349043 308\C,-0.1054507302,-1.4234805906,0.0927374519\H,-0.1074539906,-2.5020 369024,0.2349028147\C,1.203415664,0.7361575456,0.2253129766\H,1.369212 0298,0.7884537839,1.315183385\H,2.0452440578,1.2678020413,-0.233716199 3\C,1.2034589949,-0.7360889034,-0.2253113916\H,1.3692609918,-0.7883754 801,-1.3151814077\H,2.0453171976,-1.2676844702,0.2337197763\\Version=E S64L-G09RevD.01\State=1-A\HF=-233.4189119\RMSD=2.575e-09\RMSF=7.512e-0 6\Dipole=0.1485159,0.0000043,0.0000002\Quadrupole=1.1522424,0.8935058, -2.0457482,0.000008,0.0000143,-0.3572091\PG=C01 [X(C6H8)]\\@ O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 9 minutes 37.2 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 17 17:14:33 2017. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2520441388,0.7239047045,-0.1186498421 H,0,-2.2027584296,1.221406128,-0.2971349343 C,0,-1.2520023496,-0.7239788245,0.1186454691 H,0,-2.2026881543,-1.2215354998,0.297128254 C,0,-0.1055332558,1.4234731354,-0.0927390217 H,0,-0.107598887,2.5020293323,-0.2349043308 C,0,-0.1054507302,-1.4234805906,0.0927374519 H,0,-0.1074539906,-2.5020369024,0.2349028147 C,0,1.203415664,0.7361575456,0.2253129766 H,0,1.3692120298,0.7884537839,1.315183385 H,0,2.0452440578,1.2678020413,-0.2337161993 C,0,1.2034589949,-0.7360889034,-0.2253113916 H,0,1.3692609918,-0.7883754801,-1.3151814077 H,0,2.0453171976,-1.2676844702,0.2337197763 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4672 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3433 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0878 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3433 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0879 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.5123 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(7,12) 1.5123 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0964 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5397 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0964 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.5486 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7261 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.7151 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.5486 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 120.7151 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 120.7261 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.8079 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 120.4049 calculate D2E/DX2 analytically ! ! A9 A(6,5,9) 118.6676 calculate D2E/DX2 analytically ! ! A10 A(3,7,8) 120.8079 calculate D2E/DX2 analytically ! ! A11 A(3,7,12) 120.4049 calculate D2E/DX2 analytically ! ! A12 A(8,7,12) 118.6676 calculate D2E/DX2 analytically ! ! A13 A(5,9,10) 108.4323 calculate D2E/DX2 analytically ! ! A14 A(5,9,11) 110.8645 calculate D2E/DX2 analytically ! ! A15 A(5,9,12) 111.9048 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.9696 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.5317 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.9451 calculate D2E/DX2 analytically ! ! A19 A(7,12,9) 111.9048 calculate D2E/DX2 analytically ! ! A20 A(7,12,13) 108.4323 calculate D2E/DX2 analytically ! ! A21 A(7,12,14) 110.8645 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.5317 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.9451 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.9696 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -11.4924 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 167.3557 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 167.3557 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -13.7962 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 0.917 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 176.8888 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -177.9059 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,9) -1.9342 calculate D2E/DX2 analytically ! ! D9 D(1,3,7,8) -177.9059 calculate D2E/DX2 analytically ! ! D10 D(1,3,7,12) -1.9342 calculate D2E/DX2 analytically ! ! D11 D(4,3,7,8) 0.917 calculate D2E/DX2 analytically ! ! D12 D(4,3,7,12) 176.8888 calculate D2E/DX2 analytically ! ! D13 D(1,5,9,10) -90.8344 calculate D2E/DX2 analytically ! ! D14 D(1,5,9,11) 153.2282 calculate D2E/DX2 analytically ! ! D15 D(1,5,9,12) 30.0856 calculate D2E/DX2 analytically ! ! D16 D(6,5,9,10) 85.2226 calculate D2E/DX2 analytically ! ! D17 D(6,5,9,11) -30.7148 calculate D2E/DX2 analytically ! ! D18 D(6,5,9,12) -153.8574 calculate D2E/DX2 analytically ! ! D19 D(3,7,12,9) 30.0856 calculate D2E/DX2 analytically ! ! D20 D(3,7,12,13) -90.8344 calculate D2E/DX2 analytically ! ! D21 D(3,7,12,14) 153.2282 calculate D2E/DX2 analytically ! ! D22 D(8,7,12,9) -153.8574 calculate D2E/DX2 analytically ! ! D23 D(8,7,12,13) 85.2226 calculate D2E/DX2 analytically ! ! D24 D(8,7,12,14) -30.7148 calculate D2E/DX2 analytically ! ! D25 D(5,9,12,7) -42.2169 calculate D2E/DX2 analytically ! ! D26 D(5,9,12,13) 78.0636 calculate D2E/DX2 analytically ! ! D27 D(5,9,12,14) -165.8781 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,7) 78.0637 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) -161.6558 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -45.5976 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,7) -165.8781 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) -45.5976 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) 70.4607 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252044 0.723905 -0.118650 2 1 0 -2.202758 1.221406 -0.297135 3 6 0 -1.252002 -0.723979 0.118645 4 1 0 -2.202688 -1.221535 0.297128 5 6 0 -0.105533 1.423473 -0.092739 6 1 0 -0.107599 2.502029 -0.234904 7 6 0 -0.105451 -1.423481 0.092737 8 1 0 -0.107454 -2.502037 0.234903 9 6 0 1.203416 0.736158 0.225313 10 1 0 1.369212 0.788454 1.315183 11 1 0 2.045244 1.267802 -0.233716 12 6 0 1.203459 -0.736089 -0.225311 13 1 0 1.369261 -0.788375 -1.315181 14 1 0 2.045317 -1.267684 0.233720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087760 0.000000 3 C 1.467200 2.204843 0.000000 4 H 2.204843 2.514182 1.087760 0.000000 5 C 1.343337 2.116828 2.443486 3.397959 0.000000 6 H 2.117781 2.456331 3.441190 4.305507 1.087887 7 C 2.443486 3.397959 1.343337 2.116828 2.852989 8 H 3.441190 4.305507 2.117781 2.456331 3.939160 9 C 2.479464 3.480006 2.858750 3.929283 1.512252 10 H 2.988483 3.942840 3.254216 4.223146 2.135502 11 H 3.343826 4.248729 3.868227 4.952123 2.161007 12 C 2.858750 3.929283 2.479464 3.480006 2.528783 13 H 3.254216 4.223146 2.988483 3.942840 2.926031 14 H 3.868227 4.952123 3.343826 4.248729 3.460500 6 7 8 9 10 6 H 0.000000 7 C 3.939160 0.000000 8 H 5.026072 1.087887 0.000000 9 C 2.246967 2.528783 3.493476 0.000000 10 H 2.742277 2.926031 3.764954 1.103649 0.000000 11 H 2.481542 3.460500 4.366394 1.096371 1.756668 12 C 3.493476 1.512252 2.246967 1.539666 2.173667 13 H 3.764954 2.135502 2.742277 2.173667 3.066791 14 H 4.366394 2.161007 2.481542 2.173534 2.419584 11 12 13 14 11 H 0.000000 12 C 2.173534 0.000000 13 H 2.419584 1.103649 0.000000 14 H 2.578214 1.096371 1.756668 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260196 -0.726165 -0.104181 2 1 0 2.210896 -1.227156 -0.272703 3 6 0 1.260196 0.726164 0.104181 4 1 0 2.210896 1.227155 0.272703 5 6 0 0.113664 -1.425044 -0.064320 6 1 0 0.115699 -2.506222 -0.184939 7 6 0 0.113665 1.425044 0.064320 8 1 0 0.115700 2.506222 0.184939 9 6 0 -1.195265 -0.731481 0.239954 10 1 0 -1.361064 -0.762019 1.330650 11 1 0 -2.037108 -1.272153 -0.208379 12 6 0 -1.195264 0.731482 -0.239954 13 1 0 -1.361064 0.762019 -1.330650 14 1 0 -2.037108 1.272154 0.208379 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547709 5.0411548 2.6739983 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609280514 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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 canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 19 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.49D-14 3.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-15 Solved reduced A of dimension 232 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.361585 0.435981 -0.047882 0.665112 -0.035830 2 H 0.361585 0.614979 -0.047882 -0.005102 -0.050021 -0.008026 3 C 0.435981 -0.047882 4.826546 0.361585 -0.032211 0.005068 4 H -0.047882 -0.005102 0.361585 0.614979 0.005827 -0.000167 5 C 0.665112 -0.050021 -0.032211 0.005827 4.934231 0.361438 6 H -0.035830 -0.008026 0.005068 -0.000167 0.361438 0.600692 7 C -0.032211 0.005827 0.665112 -0.050021 -0.039849 0.000278 8 H 0.005068 -0.000167 -0.035830 -0.008026 0.000278 0.000013 9 C -0.035436 0.006482 -0.027372 -0.000093 0.371965 -0.051529 10 H -0.007369 -0.000178 0.003809 0.000007 -0.041263 0.002542 11 H 0.003142 -0.000148 0.000777 0.000009 -0.029602 -0.004162 12 C -0.027372 -0.000093 -0.035436 0.006482 -0.028050 0.003777 13 H 0.003809 0.000007 -0.007369 -0.000178 0.001472 0.000035 14 H 0.000777 0.000009 0.003142 -0.000148 0.003799 -0.000140 7 8 9 10 11 12 1 C -0.032211 0.005068 -0.035436 -0.007369 0.003142 -0.027372 2 H 0.005827 -0.000167 0.006482 -0.000178 -0.000148 -0.000093 3 C 0.665112 -0.035830 -0.027372 0.003809 0.000777 -0.035436 4 H -0.050021 -0.008026 -0.000093 0.000007 0.000009 0.006482 5 C -0.039849 0.000278 0.371965 -0.041263 -0.029602 -0.028050 6 H 0.000278 0.000013 -0.051529 0.002542 -0.004162 0.003777 7 C 4.934231 0.361438 -0.028050 0.001472 0.003799 0.371965 8 H 0.361438 0.600692 0.003777 0.000035 -0.000140 -0.051529 9 C -0.028050 0.003777 5.031065 0.359874 0.364904 0.372943 10 H 0.001472 0.000035 0.359874 0.606489 -0.037742 -0.036899 11 H 0.003799 -0.000140 0.364904 -0.037742 0.599606 -0.032908 12 C 0.371965 -0.051529 0.372943 -0.036899 -0.032908 5.031065 13 H -0.041263 0.002542 -0.036899 0.006698 -0.006978 0.359874 14 H -0.029602 -0.004162 -0.032908 -0.006978 -0.000081 0.364904 13 14 1 C 0.003809 0.000777 2 H 0.000007 0.000009 3 C -0.007369 0.003142 4 H -0.000178 -0.000148 5 C 0.001472 0.003799 6 H 0.000035 -0.000140 7 C -0.041263 -0.029602 8 H 0.002542 -0.004162 9 C -0.036899 -0.032908 10 H 0.006698 -0.006978 11 H -0.006978 -0.000081 12 C 0.359874 0.364904 13 H 0.606489 -0.037742 14 H -0.037742 0.599606 Mulliken charges: 1 1 C -0.115919 2 H 0.122729 3 C -0.115919 4 H 0.122729 5 C -0.123125 6 H 0.126011 7 C -0.123125 8 H 0.126011 9 C -0.298724 10 H 0.149503 11 H 0.139525 12 C -0.298724 13 H 0.149503 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 3 C 0.006810 5 C 0.002886 7 C 0.002886 9 C -0.009696 12 C -0.009696 APT charges: 1 1 C 0.000927 2 H 0.001357 3 C 0.000927 4 H 0.001357 5 C -0.029413 6 H -0.002467 7 C -0.029413 8 H -0.002467 9 C 0.103924 10 H -0.043327 11 H -0.031001 12 C 0.103924 13 H -0.043327 14 H -0.031001 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002284 3 C 0.002284 5 C -0.031880 7 C -0.031880 9 C 0.029596 12 C 0.029596 Electronic spatial extent (au): = 508.2422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8890 YYYY= -295.4450 ZZZZ= -60.8317 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609280514D+02 E-N=-9.769112977415D+02 KE= 2.310703015582D+02 Exact polarizability: 69.200 0.000 69.202 0.000 1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 2.449 51.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5880 -7.8220 -4.9415 -0.0009 -0.0004 0.0002 Low frequencies --- 189.1874 300.9958 480.9317 Diagonal vibrational polarizability: 0.9949508 1.1421427 3.9889865 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 189.1874 300.9953 480.9317 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.09 0.02 -0.03 0.13 -0.11 0.11 0.04 2 1 0.04 -0.04 0.24 0.04 0.01 0.13 -0.17 0.06 -0.15 3 6 0.02 0.01 -0.09 -0.02 -0.03 0.13 0.11 0.11 0.04 4 1 0.04 0.04 -0.24 -0.04 0.01 0.13 0.17 0.06 -0.15 5 6 0.02 -0.01 0.05 0.00 0.00 -0.18 -0.09 0.05 -0.05 6 1 0.06 -0.03 0.17 -0.05 0.03 -0.45 0.04 0.08 -0.34 7 6 0.02 0.01 -0.05 0.00 0.00 -0.18 0.09 0.05 -0.05 8 1 0.06 0.03 -0.17 0.05 0.03 -0.45 -0.04 0.08 -0.34 9 6 -0.04 -0.05 -0.14 0.05 0.01 0.04 -0.13 -0.13 0.07 10 1 -0.29 -0.28 -0.18 0.34 0.08 0.09 -0.31 -0.33 0.03 11 1 0.07 0.00 -0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 12 6 -0.04 0.05 0.14 -0.05 0.01 0.04 0.13 -0.13 0.07 13 1 -0.29 0.28 0.18 -0.34 0.08 0.09 0.31 -0.33 0.03 14 1 0.07 0.00 0.41 0.07 0.00 0.29 0.09 0.00 -0.19 4 5 6 A A A Frequencies -- 519.3750 572.5835 674.7483 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 0.21 0.03 0.03 -0.05 0.04 -0.02 2 1 0.04 -0.08 0.52 0.06 -0.22 -0.05 -0.03 -0.07 0.43 3 6 0.00 0.02 -0.17 0.21 -0.03 -0.03 0.05 0.04 -0.02 4 1 0.04 0.08 -0.52 0.06 0.22 0.05 0.03 -0.07 0.43 5 6 -0.03 0.00 -0.15 0.00 0.34 -0.01 -0.04 0.01 -0.06 6 1 -0.01 -0.02 0.02 -0.07 0.36 -0.19 0.10 -0.05 0.45 7 6 -0.03 0.00 0.15 0.00 -0.34 0.01 0.04 0.01 -0.06 8 1 -0.01 0.02 -0.02 -0.07 -0.36 0.19 -0.10 -0.05 0.45 9 6 0.01 0.02 -0.01 -0.19 0.06 0.03 -0.02 -0.04 -0.01 10 1 0.31 0.07 0.04 -0.18 0.07 0.03 0.19 -0.02 0.03 11 1 -0.13 0.05 0.23 -0.03 -0.19 0.03 -0.13 -0.01 0.16 12 6 0.01 -0.02 0.01 -0.19 -0.06 -0.03 0.02 -0.04 -0.01 13 1 0.31 -0.07 -0.04 -0.18 -0.07 -0.03 -0.19 -0.02 0.03 14 1 -0.13 -0.05 -0.23 -0.03 0.19 -0.03 0.13 -0.01 0.16 7 8 9 A A A Frequencies -- 765.2535 781.6815 858.7736 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0427 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 0.02 0.01 -0.04 0.13 -0.08 0.02 0.04 2 1 -0.13 0.06 -0.23 -0.02 0.03 -0.26 -0.14 -0.04 -0.05 3 6 0.09 0.06 0.02 0.01 0.04 -0.13 -0.08 -0.02 -0.04 4 1 0.13 0.06 -0.23 -0.02 -0.03 0.26 -0.14 0.04 0.05 5 6 -0.02 -0.05 0.08 0.01 -0.05 0.03 -0.10 0.13 0.03 6 1 0.07 -0.02 -0.16 -0.07 0.02 -0.62 -0.31 0.15 -0.06 7 6 0.02 -0.05 0.08 0.01 0.05 -0.03 -0.10 -0.13 -0.03 8 1 -0.07 -0.02 -0.16 -0.07 -0.02 0.62 -0.31 -0.15 0.06 9 6 -0.01 -0.03 -0.09 0.00 -0.01 0.03 0.20 0.16 -0.06 10 1 0.22 0.42 -0.03 -0.10 0.00 0.01 -0.05 0.04 -0.10 11 1 -0.13 -0.16 0.31 0.03 -0.01 -0.04 0.25 0.29 -0.30 12 6 0.01 -0.03 -0.09 0.00 0.01 -0.03 0.20 -0.16 0.06 13 1 -0.22 0.42 -0.03 -0.10 0.00 -0.01 -0.05 -0.04 0.10 14 1 0.13 -0.16 0.31 0.03 0.01 0.04 0.25 -0.29 0.30 10 11 12 A A A Frequencies -- 938.2280 971.2253 972.5733 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.02 -0.12 0.20 0.06 0.02 -0.01 -0.08 2 1 -0.18 -0.24 -0.08 -0.04 0.38 0.05 0.07 -0.12 0.51 3 6 0.05 -0.04 0.02 -0.12 -0.20 -0.06 -0.02 -0.01 -0.08 4 1 0.18 -0.24 -0.08 -0.04 -0.38 -0.05 -0.07 -0.12 0.51 5 6 -0.08 0.14 0.03 0.05 0.09 0.00 0.01 0.03 0.07 6 1 -0.23 0.15 0.05 0.42 0.11 -0.11 -0.06 0.09 -0.43 7 6 0.08 0.14 0.03 0.05 -0.09 0.00 -0.01 0.03 0.07 8 1 0.23 0.15 0.05 0.42 -0.11 0.11 0.06 0.09 -0.43 9 6 0.15 -0.05 -0.03 0.03 -0.09 0.04 -0.03 -0.02 0.00 10 1 0.13 -0.16 -0.03 0.05 -0.12 0.04 -0.02 0.08 0.01 11 1 0.33 -0.34 -0.04 0.11 -0.19 0.02 -0.01 -0.08 0.05 12 6 -0.15 -0.05 -0.03 0.03 0.09 -0.04 0.03 -0.02 0.00 13 1 -0.13 -0.16 -0.03 0.05 0.12 -0.04 0.02 0.08 0.01 14 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 0.01 -0.08 0.05 13 14 15 A A A Frequencies -- 989.2772 1012.6114 1053.4390 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 2 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 3 6 -0.01 -0.02 0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 4 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 5 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 6 1 -0.04 0.04 -0.39 0.00 0.14 0.21 0.02 0.04 -0.14 7 6 0.01 0.01 -0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 8 1 -0.04 -0.04 0.39 0.00 0.14 0.21 0.02 -0.04 0.14 9 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 10 1 -0.06 0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 11 1 0.01 0.03 -0.02 -0.26 -0.19 0.26 -0.28 0.02 0.29 12 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 13 1 -0.06 -0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 14 1 0.01 -0.03 0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 16 17 18 A A A Frequencies -- 1078.0504 1182.5799 1201.1934 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 2 1 0.16 0.34 -0.04 -0.22 -0.39 -0.03 0.04 0.07 -0.05 3 6 0.01 -0.06 -0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 4 1 0.16 -0.34 0.04 -0.22 0.39 0.03 -0.04 0.07 -0.05 5 6 0.05 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.06 6 1 0.16 -0.05 0.04 0.42 0.02 -0.04 -0.13 0.01 -0.07 7 6 0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 0.06 8 1 0.16 0.05 -0.04 0.42 -0.02 0.04 0.13 0.01 -0.07 9 6 -0.06 0.13 -0.01 0.01 -0.02 0.02 -0.01 0.01 -0.05 10 1 -0.21 0.26 -0.04 -0.05 0.01 0.01 0.37 -0.47 0.00 11 1 -0.18 0.38 -0.09 -0.16 0.30 -0.04 -0.20 0.23 0.05 12 6 -0.06 -0.13 0.01 0.01 0.02 -0.02 0.01 0.01 -0.05 13 1 -0.21 -0.26 0.04 -0.05 -0.01 -0.01 -0.37 -0.47 0.00 14 1 -0.18 -0.38 0.09 -0.16 -0.30 0.04 0.20 0.23 0.05 19 20 21 A A A Frequencies -- 1213.4663 1280.9257 1369.8366 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 0.04 0.01 0.00 0.02 0.04 0.01 2 1 0.21 0.37 0.05 0.13 0.19 0.00 -0.16 -0.30 -0.03 3 6 -0.02 0.03 -0.01 0.04 -0.01 0.00 -0.02 0.04 0.01 4 1 -0.21 0.37 0.05 0.13 -0.19 0.00 0.16 -0.30 -0.03 5 6 -0.04 -0.03 -0.01 -0.03 0.02 0.03 0.05 0.01 -0.01 6 1 -0.53 -0.04 0.08 -0.20 0.02 0.00 -0.33 0.00 0.04 7 6 0.04 -0.03 -0.01 -0.03 -0.02 -0.03 -0.05 0.01 -0.01 8 1 0.53 -0.04 0.08 -0.20 -0.02 0.00 0.33 0.00 0.04 9 6 0.00 -0.02 0.00 0.01 -0.06 0.05 0.05 -0.07 0.00 10 1 -0.05 0.07 0.00 0.10 -0.37 0.06 -0.12 0.19 -0.02 11 1 0.05 -0.12 0.02 -0.27 0.42 0.00 -0.23 0.39 -0.03 12 6 0.00 -0.02 0.00 0.01 0.06 -0.05 -0.05 -0.07 0.00 13 1 0.05 0.07 0.00 0.10 0.37 -0.06 0.12 0.19 -0.02 14 1 -0.05 -0.12 0.02 -0.27 -0.42 0.00 0.23 0.39 -0.03 22 23 24 A A A Frequencies -- 1379.4019 1418.5324 1456.0628 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.01 -0.06 -0.01 -0.01 0.14 0.02 2 1 -0.06 -0.08 -0.02 0.22 0.38 0.03 -0.28 -0.35 -0.03 3 6 -0.02 0.01 0.00 0.01 -0.06 -0.01 -0.01 -0.14 -0.02 4 1 -0.06 0.08 0.02 -0.22 0.38 0.03 -0.28 0.35 0.03 5 6 0.03 -0.03 0.01 -0.09 0.04 0.02 0.10 -0.04 -0.02 6 1 0.13 -0.02 -0.02 0.30 0.06 -0.03 -0.49 -0.05 0.06 7 6 0.03 0.03 -0.01 0.09 0.04 0.02 0.10 0.04 0.02 8 1 0.13 0.02 0.02 -0.30 0.06 -0.03 -0.49 0.05 -0.06 9 6 -0.05 0.14 0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 10 1 0.26 -0.59 0.05 -0.12 0.13 -0.03 -0.10 -0.01 0.00 11 1 0.12 -0.10 0.00 -0.16 0.36 -0.03 -0.08 0.04 0.06 12 6 -0.05 -0.14 -0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 13 1 0.26 0.59 -0.05 0.12 0.13 -0.03 -0.10 0.01 0.00 14 1 0.12 0.10 0.00 0.16 0.36 -0.03 -0.08 -0.04 -0.06 25 26 27 A A A Frequencies -- 1499.0528 1510.5902 1659.4706 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.25 0.28 0.01 2 1 0.01 0.03 0.00 0.02 0.02 0.01 0.04 -0.17 -0.04 3 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.25 -0.28 -0.01 4 1 -0.01 0.03 0.00 0.02 -0.02 -0.01 0.04 0.17 0.04 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 -0.16 0.03 6 1 -0.01 0.00 0.00 0.06 0.01 -0.01 0.24 -0.19 -0.07 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 0.16 -0.03 8 1 0.01 0.00 0.00 0.06 -0.01 0.01 0.24 0.19 0.07 9 6 -0.04 -0.03 0.03 0.05 0.03 -0.03 0.03 0.03 -0.02 10 1 0.42 0.24 0.09 -0.43 -0.21 -0.09 0.10 -0.03 0.01 11 1 0.16 0.10 -0.47 -0.15 -0.10 0.47 0.21 -0.19 -0.08 12 6 0.04 -0.03 0.03 0.05 -0.03 0.03 0.03 -0.03 0.02 13 1 -0.42 0.24 0.09 -0.43 0.21 0.09 0.10 0.03 -0.01 14 1 -0.16 0.10 -0.47 -0.15 0.10 -0.47 0.21 0.19 0.08 28 29 30 A A A Frequencies -- 1724.2956 2979.8673 2991.0245 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0664 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 7 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 9 6 0.04 0.01 0.00 0.01 0.00 -0.05 0.02 0.01 -0.05 10 1 0.07 0.01 0.01 -0.10 -0.02 0.69 -0.09 -0.01 0.68 11 1 0.12 -0.03 -0.11 -0.04 -0.03 -0.04 -0.13 -0.08 -0.09 12 6 -0.04 0.01 0.00 0.01 0.00 0.05 -0.02 0.01 -0.05 13 1 -0.07 0.01 0.01 -0.10 0.02 -0.69 0.09 -0.01 0.68 14 1 -0.12 -0.03 -0.11 -0.04 0.03 0.04 0.13 -0.08 -0.09 31 32 33 A A A Frequencies -- 3075.6363 3075.9605 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3610 41.9964 0.2023 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 0.09 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 0.09 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 6 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.42 -0.05 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 8 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 -0.05 9 6 0.04 0.03 0.04 0.04 0.03 0.03 0.00 0.00 0.00 10 1 0.03 0.01 -0.16 0.02 0.01 -0.05 0.00 0.00 0.00 11 1 -0.52 -0.33 -0.29 -0.54 -0.35 -0.29 -0.02 -0.01 -0.01 12 6 -0.04 0.03 0.04 0.04 -0.03 -0.03 0.00 0.00 0.00 13 1 -0.03 0.01 -0.16 0.02 -0.01 0.05 0.00 0.00 0.00 14 1 0.52 -0.33 -0.29 -0.54 0.35 0.29 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 3173.2063 3187.6907 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3287 58.2537 23.5385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.01 -0.01 -0.05 0.02 0.01 2 1 0.35 -0.19 -0.06 -0.38 0.19 0.07 0.50 -0.27 -0.09 3 6 -0.03 -0.02 -0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.01 4 1 0.35 0.19 0.06 0.38 0.19 0.07 0.50 0.27 0.09 5 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 6 1 0.00 0.57 0.06 0.00 0.56 0.06 0.00 -0.40 -0.05 7 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 8 1 0.00 -0.57 -0.06 0.00 0.56 0.06 0.00 0.40 0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.03 0.02 0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.03 -0.02 -0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03719 358.00155 674.92235 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04115 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.06 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.37 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.91 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.61 2480.87 4287.36 4303.41 4425.15 4425.62 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328045D-43 -43.484067 -100.125765 Total V=0 0.994792D+13 12.997732 29.928385 Vib (Bot) 0.110805D-55 -55.955439 -128.842161 Vib (Bot) 1 0.105821D+01 0.024571 0.056576 Vib (Bot) 2 0.631472D+00 -0.199646 -0.459702 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310963D+00 -0.507291 -1.168082 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336016D+01 0.526360 1.211989 Vib (V=0) 1 0.167039D+01 0.222817 0.513054 Vib (V=0) 2 0.130545D+01 0.115762 0.266551 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007777 0.000016512 -0.000001031 2 1 -0.000001279 -0.000001981 0.000001828 3 6 0.000007782 -0.000016507 0.000001030 4 1 -0.000001281 0.000001979 -0.000001827 5 6 -0.000016640 0.000000066 0.000000848 6 1 -0.000001309 -0.000000256 0.000003141 7 6 -0.000016640 -0.000000072 -0.000000845 8 1 -0.000001309 0.000000258 -0.000003143 9 6 0.000018343 -0.000010465 0.000007181 10 1 -0.000001363 0.000002006 -0.000004196 11 1 -0.000005529 -0.000000649 0.000001000 12 6 0.000018341 0.000010467 -0.000007184 13 1 -0.000001362 -0.000002006 0.000004196 14 1 -0.000005529 0.000000648 -0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018343 RMS 0.000007513 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012385 RMS 0.000003220 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018575 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R2 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R3 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R4 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R5 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R6 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R7 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R8 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R9 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R10 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R11 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R12 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R13 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R14 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 A1 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A2 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A3 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A4 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A5 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A8 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A9 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A10 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A11 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A12 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A13 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A14 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A15 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A16 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A17 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A18 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A19 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A20 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A21 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A22 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A23 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A24 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 D1 -0.20058 0.00000 0.00000 0.00013 0.00013 -0.20045 D2 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D3 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D4 -0.24079 0.00000 0.00000 0.00014 0.00014 -0.24065 D5 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D6 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D7 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D8 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D9 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D10 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D11 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D12 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D13 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D14 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D15 0.52509 0.00000 0.00000 -0.00023 -0.00023 0.52487 D16 1.48741 0.00000 0.00000 -0.00030 -0.00030 1.48711 D17 -0.53607 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D18 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D19 0.52509 0.00000 0.00000 -0.00023 -0.00023 0.52487 D20 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D21 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D22 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D23 1.48741 0.00000 0.00000 -0.00030 -0.00030 1.48711 D24 -0.53607 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D25 -0.73682 0.00000 0.00000 0.00034 0.00034 -0.73648 D26 1.36247 0.00000 0.00000 0.00037 0.00037 1.36283 D27 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D28 1.36247 0.00000 0.00000 0.00037 0.00037 1.36283 D29 -2.82143 0.00000 0.00000 0.00039 0.00039 -2.82103 D30 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D31 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D32 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D33 1.22977 0.00000 0.00000 0.00042 0.00042 1.23019 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000613 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-4.623913D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4672 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3433 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0878 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3433 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0879 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5123 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,12) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.5486 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7261 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.7151 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.5486 -DE/DX = 0.0 ! ! A5 A(1,3,7) 120.7151 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.7261 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.8079 -DE/DX = 0.0 ! ! A8 A(1,5,9) 120.4049 -DE/DX = 0.0 ! ! A9 A(6,5,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,7,8) 120.8079 -DE/DX = 0.0 ! ! A11 A(3,7,12) 120.4049 -DE/DX = 0.0 ! ! A12 A(8,7,12) 118.6676 -DE/DX = 0.0 ! ! A13 A(5,9,10) 108.4323 -DE/DX = 0.0 ! ! A14 A(5,9,11) 110.8645 -DE/DX = 0.0 ! ! A15 A(5,9,12) 111.9048 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9696 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5317 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9451 -DE/DX = 0.0 ! ! A19 A(7,12,9) 111.9048 -DE/DX = 0.0 ! ! A20 A(7,12,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(7,12,14) 110.8645 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5317 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.9451 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9696 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -11.4924 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 167.3557 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 167.3557 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -13.7962 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.917 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 176.8888 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -177.9059 -DE/DX = 0.0 ! ! D8 D(3,1,5,9) -1.9342 -DE/DX = 0.0 ! ! D9 D(1,3,7,8) -177.9059 -DE/DX = 0.0 ! ! D10 D(1,3,7,12) -1.9342 -DE/DX = 0.0 ! ! D11 D(4,3,7,8) 0.917 -DE/DX = 0.0 ! ! D12 D(4,3,7,12) 176.8888 -DE/DX = 0.0 ! ! D13 D(1,5,9,10) -90.8344 -DE/DX = 0.0 ! ! D14 D(1,5,9,11) 153.2282 -DE/DX = 0.0 ! ! D15 D(1,5,9,12) 30.0856 -DE/DX = 0.0 ! ! D16 D(6,5,9,10) 85.2226 -DE/DX = 0.0 ! ! D17 D(6,5,9,11) -30.7148 -DE/DX = 0.0 ! ! D18 D(6,5,9,12) -153.8574 -DE/DX = 0.0 ! ! D19 D(3,7,12,9) 30.0856 -DE/DX = 0.0 ! ! D20 D(3,7,12,13) -90.8344 -DE/DX = 0.0 ! ! D21 D(3,7,12,14) 153.2282 -DE/DX = 0.0 ! ! D22 D(8,7,12,9) -153.8574 -DE/DX = 0.0 ! ! D23 D(8,7,12,13) 85.2226 -DE/DX = 0.0 ! ! D24 D(8,7,12,14) -30.7148 -DE/DX = 0.0 ! ! D25 D(5,9,12,7) -42.2169 -DE/DX = 0.0 ! ! D26 D(5,9,12,13) 78.0636 -DE/DX = 0.0 ! ! D27 D(5,9,12,14) -165.8781 -DE/DX = 0.0 ! ! D28 D(10,9,12,7) 78.0637 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -161.6558 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -45.5976 -DE/DX = 0.0 ! ! D31 D(11,9,12,7) -165.8781 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -45.5976 -DE/DX = 0.0 ! ! 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THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 9 minutes 24.6 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 17 17:15:45 2017.