Entering Link 1 = C:\G09W\l1.exe PID= 4792. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 20-Mar-2013 ****************************************** %chk=E:\3rdyearcomplab\Module3\MA\CD\cdopt.chk ---------------------------------------- # opt freq b3lyp/3-21g geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- CDopt ----- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.26376 -1.32911 0. C -0.74865 -1.32911 0. C -0.19672 0.08197 0. C -0.74638 0.8865 1.16066 C -2.26151 0.88717 1.16017 C -2.81431 -0.52346 1.15888 H -0.37385 0.45166 2.12527 H -0.37036 1.94064 1.09867 H -2.63683 1.43659 2.06229 H -2.63336 1.43377 0.25385 H -0.14539 -2.21284 0. H 0.49206 0.46133 -0.72565 H -3.5048 -0.90201 1.88332 H -2.86743 -1.8334 -0.72538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,6) 1.515 estimate D2E/DX2 ! ! R3 R(1,14) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.5152 estimate D2E/DX2 ! ! R5 R(2,11) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.5154 estimate D2E/DX2 ! ! R7 R(3,12) 1.07 estimate D2E/DX2 ! ! R8 R(4,5) 1.5151 estimate D2E/DX2 ! ! R9 R(4,7) 1.1218 estimate D2E/DX2 ! ! R10 R(4,8) 1.1209 estimate D2E/DX2 ! ! R11 R(5,6) 1.5151 estimate D2E/DX2 ! ! R12 R(5,9) 1.121 estimate D2E/DX2 ! ! R13 R(5,10) 1.1218 estimate D2E/DX2 ! ! R14 R(6,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,14) 124.3453 estimate D2E/DX2 ! ! A3 A(6,1,14) 124.3453 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A5 A(1,2,11) 124.3187 estimate D2E/DX2 ! ! A6 A(3,2,11) 124.3187 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.2413 estimate D2E/DX2 ! ! A8 A(2,3,12) 124.3794 estimate D2E/DX2 ! ! A9 A(4,3,12) 124.3794 estimate D2E/DX2 ! ! A10 A(3,4,5) 111.2657 estimate D2E/DX2 ! ! A11 A(3,4,7) 109.4111 estimate D2E/DX2 ! ! A12 A(3,4,8) 109.5868 estimate D2E/DX2 ! ! A13 A(5,4,7) 109.4233 estimate D2E/DX2 ! ! A14 A(5,4,8) 109.5746 estimate D2E/DX2 ! ! A15 A(7,4,8) 107.5 estimate D2E/DX2 ! ! A16 A(4,5,6) 111.3744 estimate D2E/DX2 ! ! A17 A(4,5,9) 109.5589 estimate D2E/DX2 ! ! A18 A(4,5,10) 109.3871 estimate D2E/DX2 ! ! A19 A(6,5,9) 109.5649 estimate D2E/DX2 ! ! A20 A(6,5,10) 109.3914 estimate D2E/DX2 ! ! A21 A(9,5,10) 107.4801 estimate D2E/DX2 ! ! A22 A(1,6,5) 111.2962 estimate D2E/DX2 ! ! A23 A(1,6,13) 124.3519 estimate D2E/DX2 ! ! A24 A(5,6,13) 124.3519 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1928 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 124.8072 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 124.8072 estimate D2E/DX2 ! ! D4 D(14,1,2,11) -55.1928 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 55.0823 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -124.9177 estimate D2E/DX2 ! ! D7 D(14,1,6,5) -124.9177 estimate D2E/DX2 ! ! D8 D(14,1,6,13) 55.0823 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 55.2571 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -124.7429 estimate D2E/DX2 ! ! D11 D(11,2,3,4) -124.7429 estimate D2E/DX2 ! ! D12 D(11,2,3,12) 55.2571 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -55.2366 estimate D2E/DX2 ! ! D14 D(2,3,4,7) 65.7936 estimate D2E/DX2 ! ! D15 D(2,3,4,8) -176.5742 estimate D2E/DX2 ! ! D16 D(12,3,4,5) 124.7634 estimate D2E/DX2 ! ! D17 D(12,3,4,7) -114.2064 estimate D2E/DX2 ! ! D18 D(12,3,4,8) 3.4258 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D20 D(3,4,5,9) 176.6158 estimate D2E/DX2 ! ! D21 D(3,4,5,10) -65.8064 estimate D2E/DX2 ! ! D22 D(7,4,5,6) -65.785 estimate D2E/DX2 ! ! D23 D(7,4,5,9) 55.5927 estimate D2E/DX2 ! ! D24 D(7,4,5,10) 173.1705 estimate D2E/DX2 ! ! D25 D(8,4,5,6) 176.5828 estimate D2E/DX2 ! ! D26 D(8,4,5,9) -62.0395 estimate D2E/DX2 ! ! D27 D(8,4,5,10) 55.5383 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -55.1527 estimate D2E/DX2 ! ! D29 D(4,5,6,13) 124.8473 estimate D2E/DX2 ! ! D30 D(9,5,6,1) -176.5268 estimate D2E/DX2 ! ! D31 D(9,5,6,13) 3.4732 estimate D2E/DX2 ! ! D32 D(10,5,6,1) 65.8893 estimate D2E/DX2 ! ! D33 D(10,5,6,13) -114.1107 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 -2.263758 -1.329111 0.000000 2 6 0 -0.748652 -1.329111 0.000000 3 6 0 -0.196721 0.081967 0.000000 4 6 0 -0.746384 0.886504 1.160661 5 6 0 -2.261509 0.887165 1.160172 6 6 0 -2.814309 -0.523456 1.158876 7 1 0 -0.373849 0.451659 2.125272 8 1 0 -0.370361 1.940641 1.098666 9 1 0 -2.636829 1.436593 2.062286 10 1 0 -2.633364 1.433766 0.253849 11 1 0 -0.145390 -2.212839 0.000000 12 1 0 0.492058 0.461328 -0.725650 13 1 0 -3.504798 -0.902010 1.883322 14 1 0 -2.867430 -1.833397 -0.725380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.502755 1.515180 0.000000 4 C 2.925493 2.501217 1.515435 0.000000 5 C 2.501576 2.923459 2.501538 1.515125 0.000000 6 C 1.514985 2.501802 2.925970 2.502859 1.515071 7 H 3.355545 2.797928 2.164446 1.121761 2.164334 8 H 3.934882 3.470079 2.166076 1.120911 2.165649 9 H 3.470061 3.932856 3.470182 2.165481 1.120958 10 H 2.799024 3.354112 2.798040 2.163908 1.121816 11 H 2.295312 1.070000 2.295380 3.363667 3.928611 12 H 3.365526 2.295997 1.070000 2.296233 3.364491 13 H 2.295538 3.365361 3.931728 3.365987 2.295618 14 H 1.070000 2.295583 3.365633 3.931138 3.365101 6 7 8 9 10 6 C 0.000000 7 H 2.800110 0.000000 8 H 3.471063 1.808590 0.000000 9 H 2.165512 2.468834 2.513863 0.000000 10 H 2.163916 3.093892 2.468161 1.808443 0.000000 11 H 3.364541 3.415922 4.302217 4.876335 4.421785 12 H 3.931069 2.979538 2.502052 4.302751 3.416624 13 H 1.070000 3.419620 4.303608 2.500893 2.978327 14 H 2.295471 4.423307 4.879125 4.303149 3.418777 11 12 13 14 11 H 0.000000 12 H 2.843251 0.000000 13 H 4.068266 4.963898 0.000000 14 H 2.842473 4.068406 2.842366 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 1.323211 -0.708756 -0.232328 2 6 0 1.308604 0.733046 0.233010 3 6 0 0.051464 1.446774 -0.220818 4 6 0 -1.192508 0.709994 0.233310 5 6 0 -1.178261 -0.731603 -0.232738 6 6 0 0.079080 -1.445738 0.219529 7 1 0 -1.255410 0.739481 1.352918 8 1 0 -2.102691 1.225798 -0.169124 9 1 0 -2.078302 -1.265007 0.169695 10 1 0 -1.241402 -0.761644 -1.352372 11 1 0 2.086775 1.189067 0.808679 12 1 0 0.043099 2.353714 -0.788525 13 1 0 0.087302 -2.353863 0.785340 14 1 0 2.111096 -1.149854 -0.806408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8871403 4.7570543 2.6669067 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 213.8068831242 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4127325. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -231.960943618 A.U. after 16 cycles Convg = 0.6753D-08 -V/T = 2.0107 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.14223 -10.14145 -10.12939 -10.12926 -10.12265 Alpha occ. eigenvalues -- -10.12182 -0.81965 -0.72666 -0.71406 -0.59011 Alpha occ. eigenvalues -- -0.58041 -0.52188 -0.49012 -0.43593 -0.40998 Alpha occ. eigenvalues -- -0.40472 -0.38062 -0.37667 -0.34485 -0.32751 Alpha occ. eigenvalues -- -0.22447 -0.14159 Alpha virt. eigenvalues -- -0.05869 -0.03757 0.14142 0.15267 0.16061 Alpha virt. eigenvalues -- 0.16686 0.18159 0.18426 0.20889 0.22379 Alpha virt. eigenvalues -- 0.26622 0.28773 0.30869 0.30967 0.31671 Alpha virt. eigenvalues -- 0.36012 0.70503 0.71691 0.72393 0.72575 Alpha virt. eigenvalues -- 0.75747 0.76044 0.77724 0.79134 0.79262 Alpha virt. eigenvalues -- 0.83620 0.85838 0.87093 0.90139 0.92427 Alpha virt. eigenvalues -- 0.94316 0.99942 1.01322 1.02353 1.05781 Alpha virt. eigenvalues -- 1.07275 1.09514 1.10603 1.11557 1.11620 Alpha virt. eigenvalues -- 1.23705 1.34807 1.55197 1.64163 1.76530 Alpha virt. eigenvalues -- 1.80965 2.10132 2.27939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.312276 0.346626 -0.101532 0.002457 -0.097573 0.443822 2 C 0.346626 5.312807 0.443467 -0.097663 0.002430 -0.101601 3 C -0.101532 0.443467 5.388105 0.286988 -0.085872 0.002392 4 C 0.002457 -0.097663 0.286988 5.388201 0.265629 -0.085560 5 C -0.097573 0.002430 -0.085872 0.265629 5.388454 0.287049 6 C 0.443822 -0.101601 0.002392 -0.085560 0.287049 5.387258 7 H -0.000418 -0.015936 -0.051733 0.372535 -0.046463 0.006093 8 H -0.000700 0.004497 -0.041613 0.354569 -0.033275 0.004790 9 H 0.004494 -0.000707 0.004809 -0.033364 0.354560 -0.041677 10 H -0.015888 -0.000420 0.006136 -0.046492 0.372435 -0.051823 11 H -0.036371 0.372005 -0.032333 0.002809 0.000065 0.002123 12 H 0.003419 -0.032798 0.380202 -0.037934 0.003299 -0.000208 13 H -0.032828 0.003425 -0.000211 0.003292 -0.037986 0.380253 14 H 0.372115 -0.036313 0.002108 0.000063 0.002804 -0.032291 7 8 9 10 11 12 1 C -0.000418 -0.000700 0.004494 -0.015888 -0.036371 0.003419 2 C -0.015936 0.004497 -0.000707 -0.000420 0.372005 -0.032798 3 C -0.051733 -0.041613 0.004809 0.006136 -0.032333 0.380202 4 C 0.372535 0.354569 -0.033364 -0.046492 0.002809 -0.037934 5 C -0.046463 -0.033275 0.354560 0.372435 0.000065 0.003299 6 C 0.006093 0.004790 -0.041677 -0.051823 0.002123 -0.000208 7 H 0.556168 -0.027946 -0.001812 0.004498 0.000189 0.000288 8 H -0.027946 0.571867 -0.004183 -0.001824 -0.000078 -0.003217 9 H -0.001812 -0.004183 0.572029 -0.027906 0.000009 -0.000069 10 H 0.004498 -0.001824 -0.027906 0.556166 -0.000010 -0.000289 11 H 0.000189 -0.000078 0.000009 -0.000010 0.492662 -0.001167 12 H 0.000288 -0.003217 -0.000069 -0.000289 -0.001167 0.495789 13 H -0.000288 -0.000069 -0.003241 0.000290 -0.000086 0.000004 14 H -0.000010 0.000009 -0.000077 0.000185 -0.001154 -0.000085 13 14 1 C -0.032828 0.372115 2 C 0.003425 -0.036313 3 C -0.000211 0.002108 4 C 0.003292 0.000063 5 C -0.037986 0.002804 6 C 0.380253 -0.032291 7 H -0.000288 -0.000010 8 H -0.000069 0.000009 9 H -0.003241 -0.000077 10 H 0.000290 0.000185 11 H -0.000086 -0.001154 12 H 0.000004 -0.000085 13 H 0.495803 -0.001165 14 H -0.001165 0.492467 Mulliken atomic charges: 1 1 C -0.199898 2 C -0.199818 3 C -0.200914 4 C -0.375531 5 C -0.375555 6 C -0.200620 7 H 0.204835 8 H 0.177171 9 H 0.177136 10 H 0.204940 11 H 0.201336 12 H 0.192767 13 H 0.192807 14 H 0.201344 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001446 2 C 0.001519 3 C -0.008147 4 C 0.006475 5 C 0.006521 6 C -0.007814 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 517.4685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0057 Y= -0.0012 Z= 0.0002 Tot= 0.0058 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3253 YY= -36.3621 ZZ= -37.6756 XY= 0.0064 XZ= 0.0072 YZ= -0.6862 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1290 YY= 0.0922 ZZ= -1.2212 XY= 0.0064 XZ= 0.0072 YZ= -0.6862 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6647 YYY= -0.0197 ZZZ= 0.0016 XYY= 0.1222 XXY= 0.0149 XXZ= -0.0640 XZZ= -0.5341 YZZ= 0.0086 YYZ= 0.0565 XYZ= 3.1875 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -315.3577 YYYY= -304.7466 ZZZZ= -73.1505 XXXY= -0.0360 XXXZ= -0.1779 YYYX= 0.0127 YYYZ= -14.9475 ZZZX= 0.0015 ZZZY= 0.6382 XXYY= -103.2497 XXZZ= -63.7029 YYZZ= -61.5875 XXYZ= 5.8425 YYXZ= 0.2471 ZZXY= 0.0086 N-N= 2.138068831242D+02 E-N=-9.639870191607D+02 KE= 2.295065065016D+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 0.006516195 0.032548353 0.111658333 2 6 -0.006378868 0.109899030 -0.037144351 3 6 -0.032946527 -0.092225244 0.015978301 4 6 0.004214558 0.035650944 -0.006525821 5 6 -0.004314349 0.015288528 0.033154564 6 6 0.032885827 -0.039819231 -0.084939550 7 1 -0.002199285 0.004515088 -0.012790202 8 1 -0.004512101 -0.011436963 0.002316415 9 1 0.004479188 -0.004608772 -0.010726913 10 1 0.002176533 -0.007966240 0.010976712 11 1 0.003145601 -0.011037842 -0.029962437 12 1 0.028548057 -0.005334381 0.010119176 13 1 -0.028482992 0.005349577 -0.010131528 14 1 -0.003131838 -0.030822848 0.008017302 ------------------------------------------------------------------- Cartesian Forces: Max 0.111658333 RMS 0.035893691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076092911 RMS 0.017359419 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 --- 0.00563 0.00566 0.00567 0.00567 0.00861 Eigenvalues --- 0.01396 0.02561 0.03825 0.04543 0.05618 Eigenvalues --- 0.06239 0.08439 0.09147 0.09186 0.11148 Eigenvalues --- 0.15204 0.15298 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21982 0.28940 0.29318 0.29324 Eigenvalues --- 0.30833 0.30841 0.30842 0.31380 0.31386 Eigenvalues --- 0.31467 0.31472 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 RFO step: Lambda=-9.28201757D-02 EMin= 5.63031616D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.803 Iteration 1 RMS(Cart)= 0.07016251 RMS(Int)= 0.00535417 Iteration 2 RMS(Cart)= 0.00644551 RMS(Int)= 0.00252924 Iteration 3 RMS(Cart)= 0.00002184 RMS(Int)= 0.00252918 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00252918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 -0.02020 0.00000 -0.03334 -0.03438 2.82875 R2 2.86291 -0.07609 0.00000 -0.15315 -0.15467 2.70823 R3 2.02201 0.01086 0.00000 0.01874 0.01874 2.04075 R4 2.86327 -0.07602 0.00000 -0.15302 -0.15456 2.70871 R5 2.02201 0.01089 0.00000 0.01880 0.01880 2.04081 R6 2.86376 0.01273 0.00000 0.02644 0.02808 2.89184 R7 2.02201 0.00962 0.00000 0.01661 0.01661 2.03861 R8 2.86317 0.01006 0.00000 0.01306 0.01367 2.87684 R9 2.11982 -0.01348 0.00000 -0.02661 -0.02661 2.09321 R10 2.11821 -0.01240 0.00000 -0.02443 -0.02443 2.09379 R11 2.86307 0.01281 0.00000 0.02650 0.02815 2.89122 R12 2.11830 -0.01239 0.00000 -0.02442 -0.02442 2.09389 R13 2.11992 -0.01347 0.00000 -0.02659 -0.02659 2.09333 R14 2.02201 0.00963 0.00000 0.01662 0.01662 2.03862 A1 1.94271 0.02340 0.00000 0.09402 0.08551 2.02822 A2 2.17024 -0.01537 0.00000 -0.05865 -0.05545 2.11479 A3 2.17024 -0.00804 0.00000 -0.03537 -0.03270 2.13754 A4 1.94364 0.02325 0.00000 0.09353 0.08498 2.02862 A5 2.16977 -0.01529 0.00000 -0.05842 -0.05520 2.11457 A6 2.16977 -0.00795 0.00000 -0.03511 -0.03243 2.13734 A7 1.94153 0.00595 0.00000 0.04085 0.03407 1.97560 A8 2.17083 -0.00298 0.00000 -0.02045 -0.01707 2.15376 A9 2.17083 -0.00297 0.00000 -0.02041 -0.01701 2.15382 A10 1.94195 -0.00879 0.00000 -0.00372 -0.00594 1.93601 A11 1.90958 -0.00083 0.00000 -0.00980 -0.00924 1.90035 A12 1.91265 0.00535 0.00000 0.00838 0.00877 1.92142 A13 1.90980 0.00020 0.00000 -0.01492 -0.01563 1.89416 A14 1.91244 0.00599 0.00000 0.02261 0.02431 1.93675 A15 1.87623 -0.00168 0.00000 -0.00260 -0.00272 1.87351 A16 1.94385 -0.00900 0.00000 -0.00452 -0.00676 1.93709 A17 1.91216 0.00608 0.00000 0.02288 0.02457 1.93674 A18 1.90917 0.00025 0.00000 -0.01470 -0.01539 1.89377 A19 1.91227 0.00541 0.00000 0.00861 0.00902 1.92129 A20 1.90924 -0.00078 0.00000 -0.00968 -0.00912 1.90012 A21 1.87588 -0.00171 0.00000 -0.00262 -0.00275 1.87313 A22 1.94248 0.00590 0.00000 0.04057 0.03382 1.97630 A23 2.17035 -0.00293 0.00000 -0.02023 -0.01686 2.15349 A24 2.17035 -0.00297 0.00000 -0.02034 -0.01696 2.15339 D1 -0.96330 0.02834 0.00000 0.21364 0.21846 -0.74484 D2 2.17830 0.01589 0.00000 0.13867 0.14216 2.32045 D3 2.17830 0.01595 0.00000 0.13882 0.14229 2.32058 D4 -0.96330 0.00350 0.00000 0.06386 0.06599 -0.89731 D5 0.96137 -0.02898 0.00000 -0.17910 -0.17869 0.78267 D6 -2.18022 -0.02623 0.00000 -0.17452 -0.17408 -2.35431 D7 -2.18022 -0.01659 0.00000 -0.10428 -0.10144 -2.28167 D8 0.96137 -0.01384 0.00000 -0.09970 -0.09683 0.86454 D9 0.96442 -0.02917 0.00000 -0.18008 -0.17966 0.78476 D10 -2.17717 -0.02637 0.00000 -0.17518 -0.17472 -2.35189 D11 -2.17717 -0.01672 0.00000 -0.10512 -0.10227 -2.27944 D12 0.96442 -0.01392 0.00000 -0.10022 -0.09733 0.86709 D13 -0.96406 0.00941 0.00000 0.06537 0.06741 -0.89665 D14 1.14832 0.00344 0.00000 0.03776 0.03829 1.18661 D15 -3.08180 0.00403 0.00000 0.03376 0.03465 -3.04715 D16 2.17753 0.00661 0.00000 0.06047 0.06247 2.24000 D17 -1.99328 0.00064 0.00000 0.03286 0.03335 -1.95992 D18 0.05979 0.00123 0.00000 0.02887 0.02971 0.08950 D19 0.96409 -0.00873 0.00000 -0.02683 -0.02751 0.93657 D20 3.08253 -0.00372 0.00000 -0.00352 -0.00373 3.07880 D21 -1.14854 -0.00211 0.00000 -0.00195 -0.00198 -1.15052 D22 -1.14816 -0.00216 0.00000 -0.00222 -0.00223 -1.15039 D23 0.97028 0.00286 0.00000 0.02110 0.02155 0.99183 D24 3.02240 0.00447 0.00000 0.02266 0.02331 3.04570 D25 3.08195 -0.00373 0.00000 -0.00353 -0.00373 3.07822 D26 -1.08279 0.00128 0.00000 0.01978 0.02005 -1.06274 D27 0.96933 0.00290 0.00000 0.02134 0.02180 0.99113 D28 -0.96260 0.00942 0.00000 0.06526 0.06725 -0.89534 D29 2.17900 0.00668 0.00000 0.06067 0.06264 2.24164 D30 -3.08097 0.00402 0.00000 0.03363 0.03451 -3.04647 D31 0.06062 0.00127 0.00000 0.02905 0.02989 0.09051 D32 1.14999 0.00340 0.00000 0.03744 0.03796 1.18795 D33 -1.99161 0.00065 0.00000 0.03286 0.03335 -1.95826 Item Value Threshold Converged? Maximum Force 0.076093 0.000450 NO RMS Force 0.017359 0.000300 NO Maximum Displacement 0.299374 0.001800 NO RMS Displacement 0.070556 0.001200 NO Predicted change in Energy=-6.204242D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.248806 -1.337986 0.099183 2 6 0 -0.763253 -1.253063 -0.064119 3 6 0 -0.191691 0.059328 0.010388 4 6 0 -0.742975 0.891835 1.170052 5 6 0 -2.265281 0.898195 1.159292 6 6 0 -2.819054 -0.527826 1.134717 7 1 0 -0.399590 0.447899 2.125020 8 1 0 -0.341833 1.923551 1.122305 9 1 0 -2.665676 1.446783 2.034780 10 1 0 -2.608233 1.431392 0.250897 11 1 0 -0.159700 -2.143636 -0.158422 12 1 0 0.548725 0.424902 -0.683819 13 1 0 -3.560931 -0.888515 1.829927 14 1 0 -2.853001 -1.923158 -0.578127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496912 0.000000 3 C 2.488392 1.433390 0.000000 4 C 2.895927 2.474708 1.530295 0.000000 5 C 2.474795 2.894950 2.514648 1.522358 0.000000 6 C 1.433135 2.487870 2.917516 2.515311 1.529968 7 H 3.273072 2.796043 2.160064 1.107681 2.148535 8 H 3.914199 3.417028 2.175829 1.107986 2.179994 9 H 3.416908 3.913280 3.484795 2.180024 1.108036 10 H 2.796724 3.272536 2.789280 2.148291 1.107744 11 H 2.253840 1.079948 2.209654 3.364392 3.927159 12 H 3.398094 2.218306 1.078788 2.307239 3.397013 13 H 2.217921 3.398133 3.944732 3.397935 2.306684 14 H 1.079919 2.253947 3.370337 3.928425 3.365125 6 7 8 9 10 6 C 0.000000 7 H 2.790438 0.000000 8 H 3.485115 1.785027 0.000000 9 H 2.175481 2.478116 2.541685 0.000000 10 H 2.159657 3.059036 2.477527 1.784874 0.000000 11 H 3.369750 3.462327 4.267956 4.897056 4.352434 12 H 3.944198 2.964693 2.510205 4.332135 3.442834 13 H 1.078793 3.444875 4.332555 2.509395 2.963602 14 H 2.209511 4.352946 4.898428 4.268357 3.464130 11 12 13 14 11 H 0.000000 12 H 2.715750 0.000000 13 H 4.134880 4.993321 0.000000 14 H 2.734709 4.134767 2.714843 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 1.293833 -0.719341 -0.146607 2 6 0 1.276679 0.748384 0.147053 3 6 0 0.071094 1.447517 -0.188184 4 6 0 -1.195698 0.706974 0.246142 5 6 0 -1.178938 -0.733670 -0.245627 6 6 0 0.104280 -1.445554 0.187240 7 1 0 -1.245629 0.700615 1.352679 8 1 0 -2.093914 1.241147 -0.121960 9 1 0 -2.064563 -1.288590 0.122446 10 1 0 -1.229686 -0.728060 -1.352193 11 1 0 2.103566 1.227203 0.650321 12 1 0 0.058010 2.397434 -0.699329 13 1 0 0.112584 -2.396480 0.696617 14 1 0 2.132132 -1.179122 -0.648685 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9199471 4.9142872 2.6763252 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 215.7508592135 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4127325. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.026286982 A.U. after 15 cycles Convg = 0.2451D-08 -V/T = 2.0100 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 -0.000245567 0.022115868 0.072186055 2 6 0.000395592 0.071726835 -0.023105228 3 6 -0.027935191 -0.059729436 0.010616200 4 6 0.001221478 0.026346632 -0.011014886 5 6 -0.001303360 0.006179966 0.027969774 6 6 0.027823842 -0.025510130 -0.055064406 7 1 0.002125189 0.000550529 -0.006533907 8 1 -0.004438877 -0.004911475 0.000905544 9 1 0.004438835 -0.002069620 -0.004560495 10 1 -0.002139391 -0.005070873 0.004171081 11 1 -0.002551387 -0.004282938 -0.030052394 12 1 0.022833626 -0.006683935 0.014834454 13 1 -0.022767063 0.008416462 -0.013936197 14 1 0.002542276 -0.027077884 0.013584405 ------------------------------------------------------------------- Cartesian Forces: Max 0.072186055 RMS 0.024660534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048918377 RMS 0.011881486 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.53D-02 DEPred=-6.20D-02 R= 1.05D+00 SS= 1.41D+00 RLast= 6.07D-01 DXNew= 5.0454D-01 1.8224D+00 Trust test= 1.05D+00 RLast= 6.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00527 0.00565 0.00571 0.00576 0.00854 Eigenvalues --- 0.01203 0.02401 0.03744 0.04440 0.05665 Eigenvalues --- 0.06177 0.08552 0.09122 0.09178 0.11386 Eigenvalues --- 0.15024 0.15913 0.15966 0.15999 0.16295 Eigenvalues --- 0.16604 0.19495 0.21983 0.29325 0.29462 Eigenvalues --- 0.30376 0.30837 0.30874 0.31383 0.31445 Eigenvalues --- 0.31469 0.31751 0.37229 0.37230 0.37230 Eigenvalues --- 0.37362 RFO step: Lambda=-2.26958782D-02 EMin= 5.26765536D-03 Quartic linear search produced a step of 1.69586. Iteration 1 RMS(Cart)= 0.08998115 RMS(Int)= 0.08653368 Iteration 2 RMS(Cart)= 0.07297052 RMS(Int)= 0.01864183 Iteration 3 RMS(Cart)= 0.01230159 RMS(Int)= 0.00953978 Iteration 4 RMS(Cart)= 0.00023189 RMS(Int)= 0.00953662 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00953662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82875 -0.00844 -0.05831 0.03637 -0.02914 2.79961 R2 2.70823 -0.04888 -0.26231 0.02244 -0.24482 2.46341 R3 2.04075 0.00473 0.03179 -0.01565 0.01614 2.05689 R4 2.70871 -0.04892 -0.26211 0.02177 -0.24537 2.46335 R5 2.04081 0.00473 0.03188 -0.01577 0.01611 2.05691 R6 2.89184 0.00635 0.04762 -0.02151 0.03172 2.92356 R7 2.03861 0.00386 0.02816 -0.01593 0.01224 2.05085 R8 2.87684 0.00484 0.02318 -0.01091 0.01636 2.89320 R9 2.09321 -0.00519 -0.04512 0.02819 -0.01694 2.07628 R10 2.09379 -0.00622 -0.04142 0.01541 -0.02601 2.06778 R11 2.89122 0.00640 0.04774 -0.02147 0.03194 2.92316 R12 2.09389 -0.00623 -0.04141 0.01529 -0.02612 2.06777 R13 2.09333 -0.00519 -0.04510 0.02813 -0.01697 2.07636 R14 2.03862 0.00386 0.02818 -0.01594 0.01224 2.05086 A1 2.02822 0.01227 0.14501 -0.02450 0.08396 2.11218 A2 2.11479 -0.00993 -0.09403 0.00337 -0.07518 2.03961 A3 2.13754 -0.00287 -0.05545 0.03393 -0.00637 2.13117 A4 2.02862 0.01214 0.14411 -0.02463 0.08279 2.11141 A5 2.11457 -0.00987 -0.09361 0.00345 -0.07461 2.03996 A6 2.13734 -0.00280 -0.05499 0.03402 -0.00576 2.13158 A7 1.97560 0.00527 0.05778 0.03346 0.06592 2.04151 A8 2.15376 -0.00069 -0.02895 0.00961 -0.00844 2.14531 A9 2.15382 -0.00458 -0.02885 -0.04258 -0.06152 2.09230 A10 1.93601 -0.00613 -0.01007 -0.00474 -0.02340 1.91262 A11 1.90035 -0.00240 -0.01566 -0.03134 -0.04491 1.85544 A12 1.92142 0.00470 0.01488 0.01418 0.03086 1.95228 A13 1.89416 0.00093 -0.02651 0.02607 -0.00379 1.89038 A14 1.93675 0.00365 0.04123 -0.01727 0.02989 1.96664 A15 1.87351 -0.00073 -0.00462 0.01341 0.00832 1.88183 A16 1.93709 -0.00627 -0.01146 -0.00454 -0.02469 1.91240 A17 1.93674 0.00369 0.04167 -0.01761 0.02996 1.96670 A18 1.89377 0.00097 -0.02610 0.02613 -0.00324 1.89053 A19 1.92129 0.00474 0.01530 0.01413 0.03131 1.95260 A20 1.90012 -0.00238 -0.01546 -0.03127 -0.04464 1.85548 A21 1.87313 -0.00074 -0.00466 0.01349 0.00834 1.88147 A22 1.97630 0.00521 0.05735 0.03330 0.06542 2.04172 A23 2.15349 -0.00067 -0.02860 0.00940 -0.00835 2.14514 A24 2.15339 -0.00455 -0.02877 -0.04224 -0.06112 2.09227 D1 -0.74484 0.02501 0.37047 0.02508 0.40637 -0.33847 D2 2.32045 0.01733 0.24108 0.21116 0.46003 2.78048 D3 2.32058 0.01737 0.24130 0.21102 0.46000 2.78059 D4 -0.89731 0.00970 0.11191 0.39710 0.51367 -0.38364 D5 0.78267 -0.02065 -0.30304 -0.00005 -0.29875 0.48393 D6 -2.35431 -0.02063 -0.29522 -0.10762 -0.40026 -2.75457 D7 -2.28167 -0.01258 -0.17203 -0.18713 -0.35227 -2.63393 D8 0.86454 -0.01256 -0.16421 -0.29470 -0.45378 0.41076 D9 0.78476 -0.02078 -0.30467 0.00048 -0.29969 0.48508 D10 -2.35189 -0.02072 -0.29630 -0.10801 -0.40157 -2.75346 D11 -2.27944 -0.01267 -0.17343 -0.18675 -0.35323 -2.63267 D12 0.86709 -0.01261 -0.16506 -0.29523 -0.45511 0.41198 D13 -0.89665 0.00726 0.11432 -0.00566 0.11564 -0.78101 D14 1.18661 0.00316 0.06494 0.00378 0.07167 1.25828 D15 -3.04715 0.00356 0.05877 0.00969 0.07209 -2.97506 D16 2.24000 0.00722 0.10594 0.10300 0.21443 2.45443 D17 -1.95992 0.00312 0.05656 0.11244 0.17046 -1.78947 D18 0.08950 0.00352 0.05039 0.11835 0.17088 0.26038 D19 0.93657 -0.00740 -0.04666 -0.01379 -0.06202 0.87455 D20 3.07880 -0.00313 -0.00633 -0.01124 -0.01815 3.06064 D21 -1.15052 -0.00131 -0.00335 0.01089 0.00789 -1.14263 D22 -1.15039 -0.00134 -0.00378 0.01114 0.00777 -1.14262 D23 0.99183 0.00293 0.03655 0.01369 0.05165 1.04347 D24 3.04570 0.00475 0.03953 0.03581 0.07768 3.12339 D25 3.07822 -0.00313 -0.00633 -0.01105 -0.01787 3.06035 D26 -1.06274 0.00113 0.03400 -0.00851 0.02600 -1.03674 D27 0.99113 0.00295 0.03698 0.01362 0.05204 1.04317 D28 -0.89534 0.00726 0.11405 -0.00513 0.11571 -0.77963 D29 2.24164 0.00725 0.10623 0.10259 0.21414 2.45578 D30 -3.04647 0.00356 0.05852 0.01054 0.07264 -2.97383 D31 0.09051 0.00355 0.05069 0.11827 0.17107 0.26158 D32 1.18795 0.00314 0.06438 0.00452 0.07179 1.25975 D33 -1.95826 0.00313 0.05656 0.11224 0.17022 -1.78803 Item Value Threshold Converged? Maximum Force 0.048918 0.000450 NO RMS Force 0.011881 0.000300 NO Maximum Displacement 0.753887 0.001800 NO RMS Displacement 0.164917 0.001200 NO Predicted change in Energy=-9.812446D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.213248 -1.331879 0.245822 2 6 0 -0.798103 -1.129558 -0.143082 3 6 0 -0.212189 0.021629 0.032165 4 6 0 -0.739050 0.908804 1.184900 5 6 0 -2.269885 0.920703 1.164833 6 6 0 -2.798470 -0.531218 1.091858 7 1 0 -0.409772 0.430479 2.117619 8 1 0 -0.308867 1.914451 1.154283 9 1 0 -2.698716 1.468742 2.009265 10 1 0 -2.599320 1.415845 0.240934 11 1 0 -0.273888 -1.988826 -0.557362 12 1 0 0.664246 0.328850 -0.529326 13 1 0 -3.675578 -0.816633 1.663724 14 1 0 -2.738458 -2.161690 -0.223559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481491 0.000000 3 C 2.425257 1.303548 0.000000 4 C 2.841794 2.433504 1.547081 0.000000 5 C 2.433499 2.842596 2.515031 1.531013 0.000000 6 C 1.303579 2.425810 2.849111 2.514663 1.546869 7 H 3.140392 2.774038 2.134318 1.098719 2.146658 8 H 3.871773 3.344921 2.202560 1.094221 2.198462 9 H 3.344981 3.872479 3.490828 2.198500 1.094217 10 H 2.774719 3.141803 2.772331 2.146804 1.098763 11 H 2.199500 1.088472 2.096014 3.412933 3.926234 12 H 3.411576 2.101096 1.085263 2.290012 3.439417 13 H 2.101032 3.412086 3.919149 3.439419 2.289804 14 H 1.088462 2.199261 3.348777 3.925471 3.412966 6 7 8 9 10 6 C 0.000000 7 H 2.771809 0.000000 8 H 3.490461 1.772109 0.000000 9 H 2.202596 2.515750 2.577019 0.000000 10 H 2.134195 3.047460 2.515748 1.771912 0.000000 11 H 3.349337 3.609297 4.262220 4.941877 4.199607 12 H 3.918974 2.858350 2.509108 4.365011 3.525014 13 H 1.085270 3.525167 4.364985 2.509302 2.857730 14 H 2.095795 4.198003 4.941283 4.262290 3.610245 11 12 13 14 11 H 0.000000 12 H 2.500500 0.000000 13 H 4.228328 4.995566 0.000000 14 H 2.493073 4.227846 2.499842 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 1.183664 -0.809959 -0.023308 2 6 0 1.269541 0.668300 0.023483 3 6 0 0.208996 1.407556 -0.143794 4 6 0 -1.149444 0.787463 0.260661 5 6 0 -1.232963 -0.649763 -0.260307 6 6 0 0.044977 -1.422311 0.143232 7 1 0 -1.160252 0.757699 1.358924 8 1 0 -1.992185 1.404266 -0.065930 9 1 0 -2.141201 -1.165021 0.066684 10 1 0 -1.241123 -0.619065 -1.358611 11 1 0 2.249114 1.098256 0.224345 12 1 0 0.256699 2.443675 -0.463135 13 1 0 -0.026837 -2.457384 0.461476 14 1 0 2.107165 -1.350142 -0.223550 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1405060 5.0704404 2.7289955 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.8437807467 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4127353. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.106594688 A.U. after 14 cycles Convg = 0.8917D-08 -V/T = 2.0079 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 0.027829774 -0.044536587 -0.014336241 2 6 -0.027914549 -0.036973932 -0.028194819 3 6 0.021049874 0.042682451 0.019407877 4 6 0.000580624 0.006623288 -0.010988826 5 6 -0.000664602 -0.005229833 0.011575420 6 6 -0.020975337 0.040280165 0.024026525 7 1 0.002963915 0.000591732 0.000602389 8 1 -0.002516457 0.001143041 -0.001454337 9 1 0.002534308 -0.000582139 0.001799335 10 1 -0.002905121 0.000830997 0.000141372 11 1 -0.005666170 0.005123381 -0.016938098 12 1 0.010183904 -0.005541253 0.011858383 13 1 -0.010141250 0.006567613 -0.011313115 14 1 0.005641086 -0.010978922 0.013814136 ------------------------------------------------------------------- Cartesian Forces: Max 0.044536587 RMS 0.017449689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.052309313 RMS 0.010087711 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.03D-02 DEPred=-9.81D-02 R= 8.18D-01 SS= 1.41D+00 RLast= 1.57D+00 DXNew= 8.4853D-01 4.7089D+00 Trust test= 8.18D-01 RLast= 1.57D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00567 0.00573 0.00576 0.00718 0.00805 Eigenvalues --- 0.00871 0.01152 0.03709 0.04224 0.05761 Eigenvalues --- 0.06320 0.08512 0.08971 0.09200 0.11517 Eigenvalues --- 0.15714 0.15881 0.15950 0.15997 0.18088 Eigenvalues --- 0.18310 0.21991 0.28648 0.29229 0.29910 Eigenvalues --- 0.30817 0.30837 0.31332 0.31383 0.31469 Eigenvalues --- 0.31581 0.35175 0.37228 0.37230 0.37230 Eigenvalues --- 0.37526 RFO step: Lambda=-4.95962912D-02 EMin= 5.67078564D-03 Quartic linear search produced a step of 0.20297. Iteration 1 RMS(Cart)= 0.08589297 RMS(Int)= 0.02362444 Iteration 2 RMS(Cart)= 0.02396696 RMS(Int)= 0.00394098 Iteration 3 RMS(Cart)= 0.00069240 RMS(Int)= 0.00391339 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00391339 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00391339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79961 -0.00020 -0.00592 0.02201 0.01271 2.81232 R2 2.46341 0.05230 -0.04969 0.21613 0.16473 2.62814 R3 2.05689 -0.00031 0.00328 -0.00894 -0.00567 2.05123 R4 2.46335 0.05231 -0.04980 0.21634 0.16481 2.62816 R5 2.05691 -0.00033 0.00327 -0.00899 -0.00572 2.05120 R6 2.92356 0.00089 0.00644 -0.01576 -0.00830 2.91526 R7 2.05085 0.00052 0.00248 -0.00593 -0.00345 2.04740 R8 2.89320 0.00494 0.00332 -0.00223 0.00543 2.89862 R9 2.07628 0.00114 -0.00344 0.01295 0.00952 2.08580 R10 2.06778 0.00010 -0.00528 0.01166 0.00638 2.07416 R11 2.92316 0.00099 0.00648 -0.01564 -0.00812 2.91504 R12 2.06777 0.00010 -0.00530 0.01169 0.00639 2.07416 R13 2.07636 0.00113 -0.00344 0.01292 0.00947 2.08584 R14 2.05086 0.00051 0.00248 -0.00596 -0.00347 2.04739 A1 2.11218 -0.00588 0.01704 -0.01081 -0.00912 2.10306 A2 2.03961 0.00260 -0.01526 0.01169 0.00268 2.04229 A3 2.13117 0.00319 -0.00129 -0.00244 0.00316 2.13433 A4 2.11141 -0.00573 0.01680 -0.00989 -0.00844 2.10297 A5 2.03996 0.00251 -0.01514 0.01118 0.00230 2.04227 A6 2.13158 0.00313 -0.00117 -0.00284 0.00291 2.13449 A7 2.04151 0.00502 0.01338 0.02417 0.02841 2.06992 A8 2.14531 -0.00059 -0.00171 -0.00873 -0.00652 2.13879 A9 2.09230 -0.00442 -0.01249 -0.01503 -0.02311 2.06919 A10 1.91262 0.00444 -0.00475 0.02625 0.01759 1.93021 A11 1.85544 -0.00080 -0.00911 0.00475 -0.00382 1.85162 A12 1.95228 -0.00202 0.00626 -0.01404 -0.00607 1.94621 A13 1.89038 -0.00201 -0.00077 -0.00484 -0.00496 1.88541 A14 1.96664 -0.00043 0.00607 -0.01088 -0.00372 1.96292 A15 1.88183 0.00069 0.00169 -0.00073 0.00048 1.88230 A16 1.91240 0.00448 -0.00501 0.02672 0.01783 1.93023 A17 1.96670 -0.00048 0.00608 -0.01122 -0.00404 1.96265 A18 1.89053 -0.00204 -0.00066 -0.00511 -0.00515 1.88538 A19 1.95260 -0.00204 0.00636 -0.01430 -0.00623 1.94637 A20 1.85548 -0.00077 -0.00906 0.00490 -0.00362 1.85186 A21 1.88147 0.00072 0.00169 -0.00047 0.00074 1.88221 A22 2.04172 0.00503 0.01328 0.02422 0.02840 2.07012 A23 2.14514 -0.00061 -0.00169 -0.00884 -0.00662 2.13852 A24 2.09227 -0.00441 -0.01241 -0.01500 -0.02302 2.06925 D1 -0.33847 0.01699 0.08248 0.25737 0.33621 -0.00227 D2 2.78048 0.01283 0.09337 0.18162 0.27154 3.05202 D3 2.78059 0.01279 0.09337 0.18101 0.27093 3.05152 D4 -0.38364 0.00863 0.10426 0.10527 0.20627 -0.17737 D5 0.48393 -0.01033 -0.06064 -0.17342 -0.23720 0.24673 D6 -2.75457 -0.01042 -0.08124 -0.16953 -0.25236 -3.00693 D7 -2.63393 -0.00589 -0.07150 -0.09318 -0.16839 -2.80232 D8 0.41076 -0.00598 -0.09211 -0.08929 -0.18355 0.22721 D9 0.48508 -0.01032 -0.06083 -0.17351 -0.23751 0.24757 D10 -2.75346 -0.01040 -0.08151 -0.16942 -0.25253 -3.00599 D11 -2.63267 -0.00593 -0.07170 -0.09391 -0.16932 -2.80200 D12 0.41198 -0.00600 -0.09238 -0.08981 -0.18435 0.22763 D13 -0.78101 0.00480 0.02347 0.05215 0.07668 -0.70432 D14 1.25828 0.00425 0.01455 0.06238 0.07768 1.33596 D15 -2.97506 0.00350 0.01463 0.05681 0.07275 -2.90231 D16 2.45443 0.00467 0.04352 0.04791 0.09028 2.54471 D17 -1.78947 0.00411 0.03460 0.05813 0.09128 -1.69819 D18 0.26038 0.00337 0.03468 0.05256 0.08634 0.34672 D19 0.87455 0.00065 -0.01259 0.02986 0.01639 0.89094 D20 3.06064 0.00105 -0.00368 0.02336 0.01890 3.07955 D21 -1.14263 0.00030 0.00160 0.01251 0.01399 -1.12864 D22 -1.14262 0.00033 0.00158 0.01279 0.01425 -1.12837 D23 1.04347 0.00073 0.01048 0.00629 0.01677 1.06024 D24 3.12339 -0.00002 0.01577 -0.00456 0.01185 3.13524 D25 3.06035 0.00108 -0.00363 0.02358 0.01918 3.07953 D26 -1.03674 0.00148 0.00528 0.01708 0.02169 -1.01505 D27 1.04317 0.00072 0.01056 0.00623 0.01678 1.05995 D28 -0.77963 0.00476 0.02349 0.05158 0.07613 -0.70350 D29 2.45578 0.00464 0.04346 0.04754 0.08987 2.54565 D30 -2.97383 0.00350 0.01474 0.05650 0.07255 -2.90127 D31 0.26158 0.00338 0.03472 0.05247 0.08629 0.34788 D32 1.25975 0.00420 0.01457 0.06181 0.07714 1.33689 D33 -1.78803 0.00408 0.03455 0.05777 0.09088 -1.69715 Item Value Threshold Converged? Maximum Force 0.052309 0.000450 NO RMS Force 0.010088 0.000300 NO Maximum Displacement 0.466672 0.001800 NO RMS Displacement 0.101553 0.001200 NO Predicted change in Energy=-4.258923D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185047 -1.429184 0.290649 2 6 0 -0.826637 -1.147987 -0.248267 3 6 0 -0.182441 0.047774 0.050710 4 6 0 -0.737686 0.919355 1.196111 5 6 0 -2.271204 0.935784 1.166850 6 6 0 -2.828096 -0.501337 1.102913 7 1 0 -0.419158 0.431656 2.133643 8 1 0 -0.306991 1.928774 1.178824 9 1 0 -2.700499 1.496912 2.006825 10 1 0 -2.589700 1.429403 0.232386 11 1 0 -0.342247 -1.944461 -0.804314 12 1 0 0.748840 0.341313 -0.418746 13 1 0 -3.759770 -0.718892 1.611322 14 1 0 -2.670663 -2.339411 -0.046833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488214 0.000000 3 C 2.499881 1.390762 0.000000 4 C 2.903507 2.523499 1.542691 0.000000 5 C 2.523534 2.903693 2.529281 1.533886 0.000000 6 C 1.390750 2.499937 2.899680 2.529203 1.542574 7 H 3.158752 2.887007 2.131199 1.103756 2.149165 8 H 3.948650 3.431193 2.196888 1.097599 2.200979 9 H 3.431179 3.948708 3.502428 2.200787 1.097596 10 H 2.887674 3.159487 2.781511 2.149156 1.103776 11 H 2.204624 1.085446 2.173846 3.515611 3.987754 12 H 3.499371 2.174674 1.083438 2.269725 3.462395 13 H 2.174499 3.499352 3.977508 3.462549 2.269655 14 H 1.085463 2.204654 3.449553 3.987589 3.515607 6 7 8 9 10 6 C 0.000000 7 H 2.781342 0.000000 8 H 3.502453 1.779220 0.000000 9 H 2.196893 2.520986 2.569235 0.000000 10 H 2.131293 3.053118 2.521087 1.779176 0.000000 11 H 3.449576 3.779344 4.351555 5.030597 4.184346 12 H 3.977434 2.808393 2.487376 4.372270 3.571241 13 H 1.083432 3.571591 4.372513 2.487622 2.808149 14 H 2.173756 4.183606 5.030565 4.351526 3.780010 11 12 13 14 11 H 0.000000 12 H 2.562011 0.000000 13 H 4.360824 5.056953 0.000000 14 H 2.480179 4.360918 2.561584 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 1.288992 -0.742810 0.057223 2 6 0 1.290118 0.741012 -0.057022 3 6 0 0.092222 1.445392 -0.112835 4 6 0 -1.211405 0.717050 0.274420 5 6 0 -1.212530 -0.715357 -0.274228 6 6 0 0.090105 -1.445521 0.112472 7 1 0 -1.214420 0.660598 1.376727 8 1 0 -2.097497 1.285708 -0.035730 9 1 0 -2.099412 -1.282514 0.036401 10 1 0 -1.216183 -0.658864 -1.376552 11 1 0 2.253722 1.238405 -0.009482 12 1 0 0.050141 2.508286 -0.318562 13 1 0 0.046802 -2.508522 0.317359 14 1 0 2.251841 -1.241699 0.009662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9613063 4.8774567 2.6178847 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 215.8333323654 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4127353. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.130535190 A.U. after 14 cycles Convg = 0.7104D-08 -V/T = 2.0104 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 -0.003918597 0.030096225 0.024013807 2 6 0.003952510 0.036898845 0.011033003 3 6 -0.023602339 -0.033835356 0.000583251 4 6 0.004330018 -0.004580211 -0.005368158 5 6 -0.004299326 -0.006937732 -0.000701915 6 6 0.023558883 -0.018867708 -0.028129184 7 1 0.001784603 0.002192588 0.000240218 8 1 -0.003171957 -0.001253182 -0.001393800 9 1 0.003144689 -0.001873145 -0.000235594 10 1 -0.001790216 0.001428602 0.001666783 11 1 -0.001614542 0.006244825 -0.009301477 12 1 0.004150799 -0.005261433 0.003414355 13 1 -0.004147370 -0.000175975 -0.006246925 14 1 0.001622845 -0.004076344 0.010425636 ------------------------------------------------------------------- Cartesian Forces: Max 0.036898845 RMS 0.012862669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043755438 RMS 0.008112252 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.39D-02 DEPred=-4.26D-02 R= 5.62D-01 SS= 1.41D+00 RLast= 9.00D-01 DXNew= 1.4270D+00 2.7013D+00 Trust test= 5.62D-01 RLast= 9.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00574 0.00577 0.00583 0.00727 0.00731 Eigenvalues --- 0.00864 0.01712 0.03654 0.04235 0.05727 Eigenvalues --- 0.06275 0.08676 0.09111 0.09375 0.11746 Eigenvalues --- 0.15658 0.15863 0.15873 0.15956 0.19183 Eigenvalues --- 0.19316 0.22009 0.29128 0.29132 0.29668 Eigenvalues --- 0.30592 0.30837 0.31383 0.31387 0.31469 Eigenvalues --- 0.31619 0.37199 0.37230 0.37230 0.37241 Eigenvalues --- 0.52276 RFO step: Lambda=-2.01356023D-02 EMin= 5.74472985D-03 Quartic linear search produced a step of 0.00552. Iteration 1 RMS(Cart)= 0.06825295 RMS(Int)= 0.00332162 Iteration 2 RMS(Cart)= 0.00401465 RMS(Int)= 0.00102982 Iteration 3 RMS(Cart)= 0.00000653 RMS(Int)= 0.00102980 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81232 -0.01027 0.00007 -0.02391 -0.02491 2.78741 R2 2.62814 -0.04374 0.00091 -0.09567 -0.09524 2.53290 R3 2.05123 -0.00055 -0.00003 -0.00170 -0.00174 2.04949 R4 2.62816 -0.04376 0.00091 -0.09582 -0.09539 2.53277 R5 2.05120 -0.00054 -0.00003 -0.00170 -0.00174 2.04946 R6 2.91526 -0.00938 -0.00005 -0.02269 -0.02206 2.89320 R7 2.04740 0.00066 -0.00002 0.00089 0.00087 2.04827 R8 2.89862 -0.00147 0.00003 -0.00033 0.00024 2.89887 R9 2.08580 -0.00025 0.00005 0.00205 0.00210 2.08790 R10 2.07416 -0.00238 0.00004 -0.00574 -0.00571 2.06845 R11 2.91504 -0.00935 -0.00004 -0.02255 -0.02192 2.89312 R12 2.07416 -0.00237 0.00004 -0.00574 -0.00571 2.06845 R13 2.08584 -0.00025 0.00005 0.00202 0.00207 2.08791 R14 2.04739 0.00067 -0.00002 0.00090 0.00088 2.04827 A1 2.10306 0.00389 -0.00005 0.00613 0.00207 2.10513 A2 2.04229 0.00150 0.00001 0.00955 0.01161 2.05390 A3 2.13433 -0.00544 0.00002 -0.01548 -0.01351 2.12082 A4 2.10297 0.00389 -0.00005 0.00618 0.00212 2.10509 A5 2.04227 0.00150 0.00001 0.00955 0.01160 2.05387 A6 2.13449 -0.00544 0.00002 -0.01551 -0.01354 2.12095 A7 2.06992 0.00101 0.00016 0.01474 0.01264 2.08256 A8 2.13879 -0.00293 -0.00004 -0.01247 -0.01131 2.12748 A9 2.06919 0.00187 -0.00013 -0.00185 -0.00092 2.06827 A10 1.93021 -0.00554 0.00010 -0.01694 -0.01769 1.91251 A11 1.85162 0.00100 -0.00002 0.00882 0.00928 1.86090 A12 1.94621 0.00315 -0.00003 0.00464 0.00440 1.95062 A13 1.88541 0.00222 -0.00003 0.01777 0.01756 1.90297 A14 1.96292 0.00021 -0.00002 -0.01289 -0.01231 1.95061 A15 1.88230 -0.00085 0.00000 0.00105 0.00098 1.88328 A16 1.93023 -0.00555 0.00010 -0.01699 -0.01774 1.91248 A17 1.96265 0.00022 -0.00002 -0.01284 -0.01226 1.95039 A18 1.88538 0.00224 -0.00003 0.01779 0.01758 1.90296 A19 1.94637 0.00313 -0.00003 0.00455 0.00432 1.95068 A20 1.85186 0.00099 -0.00002 0.00884 0.00929 1.86115 A21 1.88221 -0.00086 0.00000 0.00110 0.00103 1.88325 A22 2.07012 0.00100 0.00016 0.01462 0.01252 2.08264 A23 2.13852 -0.00290 -0.00004 -0.01238 -0.01122 2.12730 A24 2.06925 0.00186 -0.00013 -0.00181 -0.00089 2.06837 D1 -0.00227 0.00778 0.00186 0.19681 0.19887 0.19660 D2 3.05202 0.00685 0.00150 0.19873 0.20058 -3.03059 D3 3.05152 0.00686 0.00150 0.19858 0.20043 -3.03124 D4 -0.17737 0.00593 0.00114 0.20050 0.20214 0.02477 D5 0.24673 -0.00382 -0.00131 -0.13501 -0.13575 0.11098 D6 -3.00693 -0.00414 -0.00139 -0.13058 -0.13137 -3.13830 D7 -2.80232 -0.00323 -0.00093 -0.13824 -0.13870 -2.94102 D8 0.22721 -0.00356 -0.00101 -0.13381 -0.13432 0.09288 D9 0.24757 -0.00383 -0.00131 -0.13525 -0.13599 0.11158 D10 -3.00599 -0.00415 -0.00139 -0.13082 -0.13162 -3.13761 D11 -2.80200 -0.00324 -0.00093 -0.13863 -0.13909 -2.94109 D12 0.22763 -0.00356 -0.00102 -0.13420 -0.13472 0.09291 D13 -0.70432 0.00034 0.00042 0.03594 0.03714 -0.66718 D14 1.33596 0.00069 0.00043 0.05330 0.05397 1.38994 D15 -2.90231 0.00191 0.00040 0.06221 0.06307 -2.83924 D16 2.54471 0.00096 0.00050 0.03244 0.03363 2.57835 D17 -1.69819 0.00131 0.00050 0.04980 0.05047 -1.64772 D18 0.34672 0.00254 0.00048 0.05871 0.05957 0.40629 D19 0.89094 -0.00125 0.00009 0.00577 0.00573 0.89667 D20 3.07955 -0.00124 0.00010 -0.01107 -0.01091 3.06863 D21 -1.12864 -0.00071 0.00008 -0.00582 -0.00566 -1.13430 D22 -1.12837 -0.00072 0.00008 -0.00581 -0.00566 -1.13402 D23 1.06024 -0.00071 0.00009 -0.02265 -0.02229 1.03795 D24 3.13524 -0.00018 0.00007 -0.01740 -0.01704 3.11820 D25 3.07953 -0.00123 0.00011 -0.01096 -0.01080 3.06873 D26 -1.01505 -0.00123 0.00012 -0.02780 -0.02744 -1.04249 D27 1.05995 -0.00069 0.00009 -0.02255 -0.02219 1.03776 D28 -0.70350 0.00033 0.00042 0.03571 0.03692 -0.66659 D29 2.54565 0.00095 0.00050 0.03221 0.03340 2.57905 D30 -2.90127 0.00190 0.00040 0.06203 0.06289 -2.83839 D31 0.34788 0.00252 0.00048 0.05852 0.05938 0.40725 D32 1.33689 0.00069 0.00043 0.05309 0.05376 1.39065 D33 -1.69715 0.00131 0.00050 0.04958 0.05025 -1.64690 Item Value Threshold Converged? Maximum Force 0.043755 0.000450 NO RMS Force 0.008112 0.000300 NO Maximum Displacement 0.313017 0.001800 NO RMS Displacement 0.068989 0.001200 NO Predicted change in Energy=-1.368012D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.157307 -1.413968 0.345723 2 6 0 -0.854331 -1.093995 -0.267130 3 6 0 -0.197777 0.024724 0.070151 4 6 0 -0.738267 0.897801 1.205763 5 6 0 -2.270650 0.931477 1.143577 6 6 0 -2.812756 -0.498567 1.073027 7 1 0 -0.426491 0.416595 2.150205 8 1 0 -0.308984 1.904435 1.183280 9 1 0 -2.698581 1.486760 1.984191 10 1 0 -2.582402 1.434330 0.210467 11 1 0 -0.415542 -1.830585 -0.931283 12 1 0 0.758863 0.282029 -0.369698 13 1 0 -3.769661 -0.712457 1.534993 14 1 0 -2.597413 -2.378879 0.118809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475031 0.000000 3 C 2.446535 1.340282 0.000000 4 C 2.845632 2.479947 1.531015 0.000000 5 C 2.480026 2.845802 2.504246 1.534013 0.000000 6 C 1.340352 2.446626 2.849159 2.504189 1.530974 7 H 3.098845 2.882436 2.128966 1.104869 2.163175 8 H 3.889679 3.375156 2.187404 1.094579 2.190059 9 H 3.375170 3.889730 3.472048 2.189897 1.094575 10 H 2.883020 3.099477 2.773646 2.163171 1.104873 11 H 2.199559 1.084527 2.119543 3.480691 3.921155 12 H 3.448519 2.122818 1.083897 2.258905 3.448149 13 H 2.122773 3.448531 3.930338 3.448285 2.258929 14 H 1.084544 2.199593 3.396753 3.921036 3.480716 6 7 8 9 10 6 C 0.000000 7 H 2.773462 0.000000 8 H 3.472096 1.778320 0.000000 9 H 2.187413 2.516983 2.554620 0.000000 10 H 2.129123 3.073486 2.517100 1.778298 0.000000 11 H 3.396787 3.813858 4.293380 4.971622 4.081488 12 H 3.930298 2.788026 2.486814 4.352710 3.581681 13 H 1.083896 3.581903 4.352943 2.487076 2.787947 14 H 2.119546 4.080949 4.971598 4.293372 3.814340 11 12 13 14 11 H 0.000000 12 H 2.481480 0.000000 13 H 4.310782 5.012423 0.000000 14 H 2.482717 4.310877 2.481271 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 1.252638 -0.731174 0.106344 2 6 0 1.254286 0.728467 -0.106172 3 6 0 0.107130 1.421436 -0.092687 4 6 0 -1.193554 0.710904 0.291203 5 6 0 -1.195227 -0.708292 -0.291099 6 6 0 0.103932 -1.421699 0.092460 7 1 0 -1.205552 0.647796 1.394203 8 1 0 -2.074548 1.279479 -0.022923 9 1 0 -2.077446 -1.274718 0.023458 10 1 0 -1.207663 -0.645148 -1.394096 11 1 0 2.215198 1.224159 -0.190658 12 1 0 0.083825 2.493594 -0.250067 13 1 0 0.078517 -2.493896 0.249230 14 1 0 2.212430 -1.229113 0.190561 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0692533 5.0383033 2.7062547 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.7637826948 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4127353. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.142925949 A.U. after 13 cycles Convg = 0.5580D-08 -V/T = 2.0090 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 0.003245376 -0.000950245 -0.003399523 2 6 -0.003300097 -0.003367762 0.001131960 3 6 0.001618897 0.003173353 0.004790290 4 6 0.004618162 -0.002613248 -0.002869850 5 6 -0.004589735 -0.003804684 -0.000493234 6 6 -0.001576361 0.005680728 -0.000164260 7 1 -0.000451206 0.002628298 0.000105308 8 1 -0.001038095 0.000043664 -0.001269980 9 1 0.001017447 -0.001024164 0.000759196 10 1 0.000442749 0.001565028 0.002096452 11 1 -0.001457953 0.002861146 -0.004923666 12 1 0.001942184 -0.001633165 0.000938212 13 1 -0.001940000 -0.000146584 -0.001862415 14 1 0.001468631 -0.002412366 0.005161509 ------------------------------------------------------------------- Cartesian Forces: Max 0.005680728 RMS 0.002638382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003516242 RMS 0.001328634 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.24D-02 DEPred=-1.37D-02 R= 9.06D-01 SS= 1.41D+00 RLast= 6.03D-01 DXNew= 2.4000D+00 1.8078D+00 Trust test= 9.06D-01 RLast= 6.03D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00574 0.00576 0.00582 0.00674 0.00701 Eigenvalues --- 0.00856 0.02207 0.03772 0.04367 0.05715 Eigenvalues --- 0.06281 0.08639 0.08955 0.09165 0.11601 Eigenvalues --- 0.15606 0.15880 0.15889 0.15959 0.19659 Eigenvalues --- 0.19703 0.22009 0.28882 0.28951 0.29539 Eigenvalues --- 0.30478 0.30837 0.31375 0.31383 0.31469 Eigenvalues --- 0.31586 0.37145 0.37222 0.37230 0.37230 Eigenvalues --- 0.51863 RFO step: Lambda=-3.43584330D-03 EMin= 5.73606374D-03 Quartic linear search produced a step of 0.21695. Iteration 1 RMS(Cart)= 0.04432116 RMS(Int)= 0.00915965 Iteration 2 RMS(Cart)= 0.00595197 RMS(Int)= 0.00108264 Iteration 3 RMS(Cart)= 0.00006521 RMS(Int)= 0.00108012 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00108012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78741 -0.00075 -0.00540 -0.00383 -0.00847 2.77893 R2 2.53290 0.00313 -0.02066 0.02396 0.00374 2.53663 R3 2.04949 0.00047 -0.00038 0.00183 0.00145 2.05094 R4 2.53277 0.00319 -0.02070 0.02426 0.00399 2.53676 R5 2.04946 0.00048 -0.00038 0.00187 0.00149 2.05095 R6 2.89320 -0.00235 -0.00479 -0.00561 -0.01069 2.88251 R7 2.04827 0.00095 0.00019 0.00318 0.00336 2.05163 R8 2.89887 0.00325 0.00005 0.01538 0.01451 2.91338 R9 2.08790 -0.00118 0.00046 -0.00503 -0.00457 2.08333 R10 2.06845 -0.00034 -0.00124 -0.00090 -0.00214 2.06632 R11 2.89312 -0.00234 -0.00476 -0.00560 -0.01064 2.88248 R12 2.06845 -0.00034 -0.00124 -0.00087 -0.00211 2.06634 R13 2.08791 -0.00118 0.00045 -0.00503 -0.00458 2.08333 R14 2.04827 0.00095 0.00019 0.00318 0.00337 2.05164 A1 2.10513 -0.00016 0.00045 0.00257 0.00127 2.10640 A2 2.05390 0.00124 0.00252 0.01183 0.01022 2.06412 A3 2.12082 -0.00102 -0.00293 -0.00296 -0.00989 2.11093 A4 2.10509 -0.00016 0.00046 0.00260 0.00134 2.10643 A5 2.05387 0.00124 0.00252 0.01176 0.01020 2.06407 A6 2.12095 -0.00102 -0.00294 -0.00310 -0.00998 2.11097 A7 2.08256 -0.00004 0.00274 0.00517 0.00798 2.09053 A8 2.12748 -0.00067 -0.00245 -0.00579 -0.00882 2.11866 A9 2.06827 0.00075 -0.00020 0.00515 0.00435 2.07262 A10 1.91251 0.00034 -0.00384 0.01703 0.01238 1.92489 A11 1.86090 0.00090 0.00201 0.01485 0.01700 1.87790 A12 1.95062 -0.00005 0.00096 -0.00696 -0.00568 1.94493 A13 1.90297 -0.00081 0.00381 -0.00858 -0.00485 1.89812 A14 1.95061 -0.00034 -0.00267 -0.01075 -0.01316 1.93746 A15 1.88328 -0.00002 0.00021 -0.00496 -0.00491 1.87838 A16 1.91248 0.00035 -0.00385 0.01702 0.01237 1.92485 A17 1.95039 -0.00034 -0.00266 -0.01058 -0.01298 1.93741 A18 1.90296 -0.00079 0.00381 -0.00844 -0.00471 1.89825 A19 1.95068 -0.00006 0.00094 -0.00704 -0.00579 1.94489 A20 1.86115 0.00089 0.00202 0.01462 0.01677 1.87792 A21 1.88325 -0.00002 0.00022 -0.00496 -0.00489 1.87836 A22 2.08264 -0.00003 0.00272 0.00517 0.00797 2.09061 A23 2.12730 -0.00066 -0.00243 -0.00568 -0.00870 2.11859 A24 2.06837 0.00073 -0.00019 0.00503 0.00423 2.07260 D1 0.19660 0.00200 0.04314 -0.02545 0.01762 0.21422 D2 -3.03059 0.00275 0.04352 0.12127 0.16533 -2.86526 D3 -3.03124 0.00276 0.04348 0.12244 0.16647 -2.86476 D4 0.02477 0.00352 0.04385 0.26915 0.31418 0.33895 D5 0.11098 -0.00136 -0.02945 0.00324 -0.02616 0.08482 D6 -3.13830 -0.00086 -0.02850 0.05318 0.02427 -3.11403 D7 -2.94102 -0.00227 -0.03009 -0.15115 -0.18006 -3.12108 D8 0.09288 -0.00177 -0.02914 -0.10121 -0.12963 -0.03674 D9 0.11158 -0.00136 -0.02950 0.00262 -0.02684 0.08474 D10 -3.13761 -0.00086 -0.02856 0.05275 0.02378 -3.11383 D11 -2.94109 -0.00226 -0.03018 -0.15056 -0.17956 -3.12065 D12 0.09291 -0.00176 -0.02923 -0.10043 -0.12894 -0.03603 D13 -0.66718 0.00099 0.00806 0.03889 0.04700 -0.62018 D14 1.38994 0.00072 0.01171 0.04600 0.05773 1.44766 D15 -2.83924 0.00122 0.01368 0.04523 0.05898 -2.78026 D16 2.57835 0.00059 0.00730 -0.00885 -0.00146 2.57689 D17 -1.64772 0.00032 0.01095 -0.00174 0.00927 -1.63845 D18 0.40629 0.00082 0.01292 -0.00251 0.01053 0.41681 D19 0.89667 -0.00005 0.00124 -0.05359 -0.05260 0.84406 D20 3.06863 -0.00011 -0.00237 -0.05772 -0.06028 3.00835 D21 -1.13430 -0.00086 -0.00123 -0.07590 -0.07714 -1.21144 D22 -1.13402 -0.00087 -0.00123 -0.07611 -0.07734 -1.21136 D23 1.03795 -0.00093 -0.00484 -0.08024 -0.08502 0.95292 D24 3.11820 -0.00167 -0.00370 -0.09842 -0.10188 3.01632 D25 3.06873 -0.00011 -0.00234 -0.05772 -0.06026 3.00846 D26 -1.04249 -0.00017 -0.00595 -0.06186 -0.06794 -1.11044 D27 1.03776 -0.00092 -0.00481 -0.08003 -0.08480 0.95296 D28 -0.66659 0.00098 0.00801 0.03827 0.04633 -0.62025 D29 2.57905 0.00058 0.00725 -0.00931 -0.00196 2.57709 D30 -2.83839 0.00120 0.01364 0.04446 0.05817 -2.78022 D31 0.40725 0.00080 0.01288 -0.00312 0.00988 0.41713 D32 1.39065 0.00072 0.01166 0.04542 0.05709 1.44774 D33 -1.64690 0.00032 0.01090 -0.00216 0.00880 -1.63810 Item Value Threshold Converged? Maximum Force 0.003516 0.000450 NO RMS Force 0.001329 0.000300 NO Maximum Displacement 0.193809 0.001800 NO RMS Displacement 0.048419 0.001200 NO Predicted change in Energy=-2.904729D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.163464 -1.414263 0.326633 2 6 0 -0.848482 -1.109617 -0.256912 3 6 0 -0.179839 -0.002127 0.101431 4 6 0 -0.734397 0.894167 1.204083 5 6 0 -2.274448 0.928005 1.141526 6 6 0 -2.830570 -0.488212 1.033206 7 1 0 -0.428350 0.461451 2.170772 8 1 0 -0.317454 1.903348 1.146280 9 1 0 -2.690278 1.455681 2.004252 10 1 0 -2.580556 1.476472 0.235503 11 1 0 -0.461606 -1.771060 -1.025501 12 1 0 0.779844 0.247016 -0.340871 13 1 0 -3.790321 -0.708757 1.490305 14 1 0 -2.551378 -2.422402 0.221368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470548 0.000000 3 C 2.445324 1.342396 0.000000 4 C 2.853244 2.482472 1.525359 0.000000 5 C 2.482456 2.853228 2.516809 1.541693 0.000000 6 C 1.342329 2.445245 2.851466 2.516767 1.525345 7 H 3.151154 2.922057 2.135144 1.102450 2.164508 8 H 3.884085 3.365843 2.177495 1.093449 2.186583 9 H 3.365787 3.884048 3.471057 2.186559 1.093460 10 H 2.922092 3.151255 2.822707 2.164609 1.102450 11 H 2.202701 1.085316 2.116245 3.485526 3.907346 12 H 3.445065 2.121072 1.085677 2.258011 3.462650 13 H 2.120975 3.444978 3.932414 3.462653 2.257988 14 H 1.085312 2.202728 3.390621 3.907273 3.485485 6 7 8 9 10 6 C 0.000000 7 H 2.822513 0.000000 8 H 3.471038 1.772272 0.000000 9 H 2.177461 2.476396 2.562580 0.000000 10 H 2.135140 3.067169 2.476564 1.772271 0.000000 11 H 3.390570 3.898894 4.270678 4.955628 4.077567 12 H 3.932396 2.795366 2.481757 4.359154 3.624370 13 H 1.085680 3.624262 4.359158 2.481739 2.795226 14 H 2.116157 4.077258 4.955603 4.270538 3.899009 11 12 13 14 11 H 0.000000 12 H 2.466282 0.000000 13 H 4.305591 5.015289 0.000000 14 H 2.519143 4.305688 2.466123 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 1.257599 -0.728294 0.099604 2 6 0 1.257357 0.728690 -0.099670 3 6 0 0.109476 1.424052 -0.070203 4 6 0 -1.195593 0.717259 0.281873 5 6 0 -1.195349 -0.717667 -0.281866 6 6 0 0.109977 -1.423955 0.070211 7 1 0 -1.260882 0.666171 1.381201 8 1 0 -2.063156 1.278701 -0.075546 9 1 0 -2.062674 -1.279413 0.075685 10 1 0 -1.260746 -0.666752 -1.381196 11 1 0 2.199545 1.216200 -0.328854 12 1 0 0.093167 2.496056 -0.241186 13 1 0 0.094087 -2.495997 0.241016 14 1 0 2.199854 -1.215479 0.329188 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0566410 5.0289836 2.6949426 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5881617341 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4127353. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.144895395 A.U. after 11 cycles Convg = 0.7381D-08 -V/T = 2.0090 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 0.002854745 -0.003355913 0.007483004 2 6 -0.002792719 0.004263100 -0.006985959 3 6 0.000143400 0.000555076 0.000906444 4 6 0.002267007 -0.003579907 0.001094350 5 6 -0.002277193 -0.001129781 -0.003560902 6 6 -0.000207659 0.001107533 -0.000040503 7 1 0.000421811 0.001334340 0.000842375 8 1 -0.000381492 0.000682769 -0.001087852 9 1 0.000383392 -0.000507347 0.001174997 10 1 -0.000411088 0.001453561 0.000616335 11 1 0.000811860 -0.000865760 0.001088156 12 1 0.000407802 -0.000804058 0.001094472 13 1 -0.000402175 0.000443119 -0.001269898 14 1 -0.000817692 0.000403266 -0.001355019 ------------------------------------------------------------------- Cartesian Forces: Max 0.007483004 RMS 0.002231014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002511855 RMS 0.000725192 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 Update second derivatives using D2CorX and points 5 6 DE= -1.97D-03 DEPred=-2.90D-03 R= 6.78D-01 SS= 1.41D+00 RLast= 5.72D-01 DXNew= 3.0404D+00 1.7155D+00 Trust test= 6.78D-01 RLast= 5.72D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00568 0.00573 0.00601 0.00650 0.00695 Eigenvalues --- 0.01574 0.01696 0.03735 0.04472 0.05702 Eigenvalues --- 0.06208 0.08740 0.09024 0.09192 0.11708 Eigenvalues --- 0.15520 0.15965 0.15980 0.16012 0.19893 Eigenvalues --- 0.19959 0.22004 0.28835 0.28957 0.29181 Eigenvalues --- 0.30514 0.30837 0.31383 0.31396 0.31469 Eigenvalues --- 0.31646 0.37142 0.37230 0.37230 0.37231 Eigenvalues --- 0.51559 RFO step: Lambda=-1.70915022D-03 EMin= 5.68151871D-03 Quartic linear search produced a step of -0.09912. Iteration 1 RMS(Cart)= 0.02293121 RMS(Int)= 0.00088934 Iteration 2 RMS(Cart)= 0.00094737 RMS(Int)= 0.00058181 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00058181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77893 0.00111 0.00084 0.00231 0.00302 2.78195 R2 2.53663 0.00000 -0.00037 -0.00163 -0.00209 2.53454 R3 2.05094 0.00005 -0.00014 -0.00106 -0.00120 2.04974 R4 2.53676 -0.00007 -0.00040 -0.00176 -0.00225 2.53451 R5 2.05095 0.00005 -0.00015 -0.00105 -0.00120 2.04975 R6 2.88251 -0.00082 0.00106 -0.01163 -0.01054 2.87197 R7 2.05163 -0.00027 -0.00033 -0.00073 -0.00106 2.05057 R8 2.91338 0.00185 -0.00144 0.01171 0.01047 2.92385 R9 2.08333 0.00034 0.00045 0.00147 0.00192 2.08525 R10 2.06632 0.00054 0.00021 0.00252 0.00273 2.06905 R11 2.88248 -0.00082 0.00105 -0.01161 -0.01052 2.87197 R12 2.06634 0.00053 0.00021 0.00251 0.00272 2.06906 R13 2.08333 0.00033 0.00045 0.00146 0.00191 2.08524 R14 2.05164 -0.00027 -0.00033 -0.00072 -0.00106 2.05058 A1 2.10640 -0.00024 -0.00013 -0.00550 -0.00816 2.09824 A2 2.06412 0.00023 -0.00101 0.01154 0.00908 2.07320 A3 2.11093 0.00013 0.00098 -0.00023 -0.00064 2.11029 A4 2.10643 -0.00025 -0.00013 -0.00553 -0.00819 2.09824 A5 2.06407 0.00024 -0.00101 0.01160 0.00915 2.07322 A6 2.11097 0.00012 0.00099 -0.00032 -0.00071 2.11026 A7 2.09053 0.00011 -0.00079 0.00342 0.00206 2.09260 A8 2.11866 -0.00004 0.00087 -0.00374 -0.00254 2.11612 A9 2.07262 -0.00008 -0.00043 0.00096 0.00086 2.07348 A10 1.92489 -0.00032 -0.00123 0.00281 0.00103 1.92592 A11 1.87790 0.00092 -0.00169 0.02324 0.02159 1.89949 A12 1.94493 -0.00028 0.00056 -0.01072 -0.01012 1.93481 A13 1.89812 0.00014 0.00048 0.00614 0.00659 1.90471 A14 1.93746 -0.00026 0.00130 -0.01765 -0.01629 1.92117 A15 1.87838 -0.00013 0.00049 -0.00217 -0.00165 1.87672 A16 1.92485 -0.00032 -0.00123 0.00282 0.00105 1.92590 A17 1.93741 -0.00026 0.00129 -0.01752 -0.01618 1.92124 A18 1.89825 0.00013 0.00047 0.00616 0.00660 1.90485 A19 1.94489 -0.00028 0.00057 -0.01075 -0.01014 1.93475 A20 1.87792 0.00092 -0.00166 0.02309 0.02146 1.89938 A21 1.87836 -0.00013 0.00048 -0.00216 -0.00165 1.87671 A22 2.09061 0.00009 -0.00079 0.00334 0.00199 2.09259 A23 2.11859 -0.00003 0.00086 -0.00360 -0.00242 2.11617 A24 2.07260 -0.00007 -0.00042 0.00094 0.00085 2.07345 D1 0.21422 0.00251 -0.00175 0.14127 0.13951 0.35373 D2 -2.86526 0.00037 -0.01639 0.03658 0.01991 -2.84535 D3 -2.86476 0.00035 -0.01650 0.03615 0.01937 -2.84539 D4 0.33895 -0.00179 -0.03114 -0.06854 -0.10023 0.23872 D5 0.08482 -0.00139 0.00259 -0.10491 -0.10227 -0.01745 D6 -3.11403 -0.00158 -0.00241 -0.09081 -0.09301 3.07614 D7 -3.12108 0.00083 0.01785 0.00346 0.02080 -3.10028 D8 -0.03674 0.00064 0.01285 0.01757 0.03006 -0.00669 D9 0.08474 -0.00139 0.00266 -0.10498 -0.10226 -0.01753 D10 -3.11383 -0.00158 -0.00236 -0.09156 -0.09371 3.07565 D11 -3.12065 0.00082 0.01780 0.00297 0.02025 -3.10040 D12 -0.03603 0.00062 0.01278 0.01639 0.02881 -0.00723 D13 -0.62018 -0.00011 -0.00466 0.04515 0.04055 -0.57963 D14 1.44766 0.00042 -0.00572 0.06790 0.06227 1.50994 D15 -2.78026 0.00066 -0.00585 0.07340 0.06763 -2.71263 D16 2.57689 0.00008 0.00014 0.03224 0.03232 2.60921 D17 -1.63845 0.00061 -0.00092 0.05499 0.05404 -1.58441 D18 0.41681 0.00085 -0.00104 0.06049 0.05939 0.47621 D19 0.84406 0.00103 0.00521 -0.00924 -0.00408 0.83998 D20 3.00835 0.00026 0.00598 -0.03336 -0.02740 2.98095 D21 -1.21144 0.00002 0.00765 -0.04256 -0.03493 -1.24636 D22 -1.21136 0.00002 0.00767 -0.04272 -0.03506 -1.24643 D23 0.95292 -0.00075 0.00843 -0.06683 -0.05838 0.89454 D24 3.01632 -0.00099 0.01010 -0.07603 -0.06590 2.95042 D25 3.00846 0.00026 0.00597 -0.03342 -0.02747 2.98099 D26 -1.11044 -0.00052 0.00673 -0.05754 -0.05079 -1.16123 D27 0.95296 -0.00075 0.00841 -0.06674 -0.05831 0.89465 D28 -0.62025 -0.00011 -0.00459 0.04509 0.04056 -0.57969 D29 2.57709 0.00008 0.00019 0.03151 0.03164 2.60874 D30 -2.78022 0.00066 -0.00577 0.07318 0.06750 -2.71272 D31 0.41713 0.00085 -0.00098 0.05960 0.05857 0.47570 D32 1.44774 0.00041 -0.00566 0.06778 0.06222 1.50996 D33 -1.63810 0.00060 -0.00087 0.05420 0.05330 -1.58480 Item Value Threshold Converged? Maximum Force 0.002512 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.063343 0.001800 NO RMS Displacement 0.023009 0.001200 NO Predicted change in Energy=-9.928893D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.145941 -1.426664 0.359059 2 6 0 -0.865942 -1.090020 -0.285526 3 6 0 -0.177551 -0.007293 0.105176 4 6 0 -0.731658 0.887844 1.201275 5 6 0 -2.277213 0.922118 1.137900 6 6 0 -2.832911 -0.488060 1.026871 7 1 0 -0.418655 0.487161 2.180624 8 1 0 -0.329441 1.902637 1.116361 9 1 0 -2.678429 1.430774 2.020565 10 1 0 -2.590240 1.499072 0.250901 11 1 0 -0.468302 -1.761030 -1.039291 12 1 0 0.795775 0.222937 -0.315662 13 1 0 -3.806032 -0.701823 1.456785 14 1 0 -2.544758 -2.427953 0.237035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472146 0.000000 3 C 2.440006 1.341204 0.000000 4 C 2.840154 2.478015 1.519782 0.000000 5 C 2.478024 2.840163 2.517718 1.547234 0.000000 6 C 1.341223 2.440022 2.851595 2.517696 1.519779 7 H 3.156635 2.961327 2.147114 1.103468 2.175017 8 H 3.867483 3.348002 2.166425 1.094894 2.180756 9 H 3.347999 3.867501 3.462823 2.180809 1.094898 10 H 2.961255 3.156636 2.848059 2.175118 1.103463 11 H 2.209446 1.084682 2.114223 3.479372 3.900206 12 H 3.439495 2.118034 1.085114 2.253054 3.470584 13 H 2.118089 3.439546 3.933840 3.470462 2.253033 14 H 1.084677 2.209425 3.388311 3.900205 3.479383 6 7 8 9 10 6 C 0.000000 7 H 2.847952 0.000000 8 H 3.462774 1.773186 0.000000 9 H 2.166383 2.454099 2.560856 0.000000 10 H 2.147024 3.076292 2.454200 1.773176 0.000000 11 H 3.388341 3.927427 4.253067 4.943177 4.098229 12 H 3.933862 2.788566 2.477538 4.357398 3.662596 13 H 1.085121 3.662233 4.357268 2.477358 2.788593 14 H 2.114251 4.098260 4.943162 4.253071 3.927313 11 12 13 14 11 H 0.000000 12 H 2.461231 0.000000 13 H 4.300321 5.017308 0.000000 14 H 2.526948 4.300215 2.461326 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 1.251378 -0.724613 0.136364 2 6 0 1.252866 0.722046 -0.136384 3 6 0 0.112740 1.424377 -0.061062 4 6 0 -1.189111 0.720548 0.284690 5 6 0 -1.190597 -0.718096 -0.284727 6 6 0 0.109787 -1.424599 0.061078 7 1 0 -1.288708 0.675004 1.382710 8 1 0 -2.048388 1.278482 -0.101503 9 1 0 -2.051000 -1.274319 0.101439 10 1 0 -1.289997 -0.672499 -1.382758 11 1 0 2.197236 1.213387 -0.344431 12 1 0 0.104513 2.500647 -0.199080 13 1 0 0.099216 -2.500798 0.199537 14 1 0 2.194754 -1.217880 0.344337 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0495468 5.0470853 2.7044690 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.7277447561 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4127353. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.145358179 A.U. after 11 cycles Convg = 0.6398D-08 -V/T = 2.0090 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 -0.002269175 0.001394430 -0.004462820 2 6 0.002247096 -0.002880905 0.003666923 3 6 0.000456253 0.001070361 -0.001409516 4 6 0.000620038 0.000254248 0.001014250 5 6 -0.000640117 0.000967712 -0.000373569 6 6 -0.000435412 -0.000578332 0.001700859 7 1 -0.000143049 0.000461814 -0.000586205 8 1 0.000019993 0.000055945 -0.000217422 9 1 -0.000010298 -0.000144135 0.000168575 10 1 0.000157653 -0.000209477 0.000711214 11 1 -0.000470372 -0.000508186 -0.000179411 12 1 -0.000010011 0.000516876 -0.000305338 13 1 0.000007052 0.000042350 0.000578739 14 1 0.000470351 -0.000442700 -0.000306279 ------------------------------------------------------------------- Cartesian Forces: Max 0.004462820 RMS 0.001258295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002062281 RMS 0.000585958 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 Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -4.63D-04 DEPred=-9.93D-04 R= 4.66D-01 Trust test= 4.66D-01 RLast= 3.55D-01 DXMaxT set to 1.81D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00557 0.00568 0.00571 0.00623 0.00719 Eigenvalues --- 0.01567 0.02929 0.03767 0.04602 0.05683 Eigenvalues --- 0.06149 0.08853 0.09007 0.09121 0.11708 Eigenvalues --- 0.15620 0.15973 0.15984 0.15994 0.20105 Eigenvalues --- 0.20205 0.21999 0.28662 0.28853 0.29207 Eigenvalues --- 0.30363 0.30837 0.31366 0.31383 0.31469 Eigenvalues --- 0.31705 0.37148 0.37228 0.37230 0.37230 Eigenvalues --- 0.51723 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-9.44938547D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67600 0.32400 Iteration 1 RMS(Cart)= 0.01885833 RMS(Int)= 0.00027563 Iteration 2 RMS(Cart)= 0.00029589 RMS(Int)= 0.00014953 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014953 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78195 0.00027 -0.00098 0.00046 -0.00061 2.78135 R2 2.53454 0.00142 0.00068 0.00142 0.00206 2.53660 R3 2.04974 0.00027 0.00039 0.00081 0.00120 2.05094 R4 2.53451 0.00144 0.00073 0.00139 0.00208 2.53659 R5 2.04975 0.00027 0.00039 0.00080 0.00119 2.05094 R6 2.87197 0.00090 0.00341 0.00109 0.00455 2.87653 R7 2.05057 0.00022 0.00034 0.00043 0.00078 2.05135 R8 2.92385 0.00086 -0.00339 0.00561 0.00227 2.92612 R9 2.08525 -0.00073 -0.00062 -0.00160 -0.00222 2.08303 R10 2.06905 0.00007 -0.00089 0.00043 -0.00046 2.06859 R11 2.87197 0.00092 0.00341 0.00112 0.00458 2.87655 R12 2.06906 0.00007 -0.00088 0.00041 -0.00047 2.06859 R13 2.08524 -0.00072 -0.00062 -0.00159 -0.00221 2.08303 R14 2.05058 0.00021 0.00034 0.00043 0.00077 2.05135 A1 2.09824 0.00046 0.00264 0.00381 0.00670 2.10494 A2 2.07320 -0.00087 -0.00294 -0.00433 -0.00670 2.06650 A3 2.11029 0.00048 0.00021 0.00053 0.00131 2.11160 A4 2.09824 0.00046 0.00265 0.00382 0.00671 2.10495 A5 2.07322 -0.00088 -0.00296 -0.00432 -0.00672 2.06651 A6 2.11026 0.00048 0.00023 0.00053 0.00132 2.11158 A7 2.09260 -0.00045 -0.00067 0.00221 0.00133 2.09393 A8 2.11612 0.00048 0.00082 -0.00084 -0.00008 2.11603 A9 2.07348 -0.00003 -0.00028 -0.00243 -0.00277 2.07071 A10 1.92592 0.00043 -0.00034 0.00584 0.00555 1.93147 A11 1.89949 -0.00031 -0.00699 0.00420 -0.00274 1.89675 A12 1.93481 0.00002 0.00328 -0.00442 -0.00114 1.93367 A13 1.90471 -0.00010 -0.00214 0.00142 -0.00069 1.90401 A14 1.92117 -0.00011 0.00528 -0.00530 0.00003 1.92120 A15 1.87672 0.00005 0.00054 -0.00175 -0.00125 1.87548 A16 1.92590 0.00044 -0.00034 0.00586 0.00556 1.93146 A17 1.92124 -0.00012 0.00524 -0.00531 -0.00002 1.92122 A18 1.90485 -0.00012 -0.00214 0.00127 -0.00085 1.90400 A19 1.93475 0.00003 0.00328 -0.00435 -0.00107 1.93368 A20 1.89938 -0.00030 -0.00695 0.00426 -0.00264 1.89674 A21 1.87671 0.00005 0.00054 -0.00174 -0.00123 1.87548 A22 2.09259 -0.00045 -0.00064 0.00217 0.00131 2.09391 A23 2.11617 0.00047 0.00078 -0.00084 -0.00012 2.11605 A24 2.07345 -0.00003 -0.00027 -0.00240 -0.00275 2.07070 D1 0.35373 -0.00206 -0.04520 -0.03085 -0.07609 0.27764 D2 -2.84535 -0.00071 -0.00645 -0.03023 -0.03668 -2.88203 D3 -2.84539 -0.00071 -0.00628 -0.03053 -0.03681 -2.88220 D4 0.23872 0.00064 0.03247 -0.02991 0.00260 0.24132 D5 -0.01745 0.00127 0.03314 0.01586 0.04901 0.03156 D6 3.07614 0.00118 0.03014 -0.01056 0.01960 3.09574 D7 -3.10028 -0.00007 -0.00674 0.01569 0.00897 -3.09131 D8 -0.00669 -0.00016 -0.00974 -0.01073 -0.02045 -0.02714 D9 -0.01753 0.00127 0.03313 0.01572 0.04888 0.03136 D10 3.07565 0.00119 0.03036 -0.01026 0.02012 3.09577 D11 -3.10040 -0.00007 -0.00656 0.01524 0.00870 -3.09170 D12 -0.00723 -0.00014 -0.00933 -0.01074 -0.02006 -0.02728 D13 -0.57963 0.00008 -0.01314 0.01142 -0.00164 -0.58127 D14 1.50994 0.00002 -0.02018 0.01931 -0.00085 1.50908 D15 -2.71263 -0.00009 -0.02191 0.01714 -0.00471 -2.71734 D16 2.60921 0.00014 -0.01047 0.03673 0.02630 2.63551 D17 -1.58441 0.00008 -0.01751 0.04462 0.02709 -1.55732 D18 0.47621 -0.00003 -0.01924 0.04245 0.02323 0.49944 D19 0.83998 -0.00053 0.00132 -0.02424 -0.02287 0.81711 D20 2.98095 -0.00029 0.00888 -0.02938 -0.02048 2.96047 D21 -1.24636 -0.00036 0.01132 -0.03384 -0.02249 -1.26885 D22 -1.24643 -0.00036 0.01136 -0.03385 -0.02245 -1.26888 D23 0.89454 -0.00011 0.01892 -0.03898 -0.02006 0.87448 D24 2.95042 -0.00018 0.02135 -0.04344 -0.02207 2.92835 D25 2.98099 -0.00029 0.00890 -0.02947 -0.02054 2.96045 D26 -1.16123 -0.00004 0.01646 -0.03460 -0.01815 -1.17938 D27 0.89465 -0.00012 0.01889 -0.03906 -0.02016 0.87449 D28 -0.57969 0.00008 -0.01314 0.01129 -0.00178 -0.58146 D29 2.60874 0.00015 -0.01025 0.03703 0.02681 2.63555 D30 -2.71272 -0.00009 -0.02187 0.01697 -0.00484 -2.71756 D31 0.47570 -0.00002 -0.01898 0.04270 0.02375 0.49945 D32 1.50996 0.00001 -0.02016 0.01904 -0.00111 1.50886 D33 -1.58480 0.00008 -0.01727 0.04477 0.02748 -1.55731 Item Value Threshold Converged? Maximum Force 0.002062 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.061233 0.001800 NO RMS Displacement 0.018815 0.001200 NO Predicted change in Energy=-2.467917D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.156130 -1.422206 0.340126 2 6 0 -0.855749 -1.103095 -0.270977 3 6 0 -0.176365 -0.006877 0.101220 4 6 0 -0.730610 0.896989 1.193423 5 6 0 -2.278250 0.920816 1.149932 6 6 0 -2.834060 -0.491167 1.029605 7 1 0 -0.403348 0.509498 2.172095 8 1 0 -0.336207 1.913275 1.094059 9 1 0 -2.671641 1.418554 2.041986 10 1 0 -2.605359 1.504727 0.274094 11 1 0 -0.454109 -1.783559 -1.014987 12 1 0 0.802453 0.216081 -0.311782 13 1 0 -3.812886 -0.702528 1.448646 14 1 0 -2.559039 -2.420806 0.204633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471825 0.000000 3 C 2.445342 1.342306 0.000000 4 C 2.852874 2.482028 1.522192 0.000000 5 C 2.482026 2.852841 2.525536 1.548434 0.000000 6 C 1.342313 2.445339 2.856532 2.525533 1.522202 7 H 3.187449 2.962047 2.146319 1.102292 2.174685 8 H 3.873753 3.351377 2.167547 1.094652 2.181657 9 H 3.351418 3.873755 3.467684 2.181672 1.094651 10 H 2.961943 3.187314 2.866155 2.174672 1.102291 11 H 2.205398 1.085311 2.116521 3.484088 3.915100 12 H 3.444151 2.119321 1.085526 2.253788 3.481952 13 H 2.119339 3.444157 3.940022 3.481957 2.253793 14 H 1.085310 2.205395 3.393359 3.915179 3.484089 6 7 8 9 10 6 C 0.000000 7 H 2.866178 0.000000 8 H 3.467674 1.771231 0.000000 9 H 2.167564 2.447135 2.568573 0.000000 10 H 2.146321 3.072742 2.447101 1.771232 0.000000 11 H 3.393347 3.926599 4.257765 4.951371 4.135509 12 H 3.940018 2.776634 2.480605 4.365261 3.690128 13 H 1.085527 3.690167 4.365255 2.480622 2.776629 14 H 2.116536 4.135770 4.951396 4.257845 3.926421 11 12 13 14 11 H 0.000000 12 H 2.464144 0.000000 13 H 4.303429 5.024371 0.000000 14 H 2.514814 4.303427 2.464180 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 1.256811 -0.726042 0.117260 2 6 0 1.256253 0.726978 -0.117258 3 6 0 0.111783 1.426674 -0.068271 4 6 0 -1.195005 0.724282 0.272342 5 6 0 -1.194440 -0.725173 -0.272385 6 6 0 0.112847 -1.426587 0.068377 7 1 0 -1.305922 0.697372 1.368710 8 1 0 -2.049678 1.276856 -0.130718 9 1 0 -2.048751 -1.278393 0.130556 10 1 0 -1.305233 -0.698326 -1.368765 11 1 0 2.203781 1.218651 -0.313085 12 1 0 0.104849 2.504421 -0.197813 13 1 0 0.106707 -2.504344 0.197886 14 1 0 2.204748 -1.217024 0.312833 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0370479 5.0324601 2.6862103 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.4144929045 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4127353. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.145630469 A.U. after 11 cycles Convg = 0.9269D-08 -V/T = 2.0091 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 -0.000316547 0.000152548 0.000190562 2 6 0.000310446 0.000239032 0.000005697 3 6 0.000203812 -0.000792939 0.000896172 4 6 0.000067555 -0.000219305 -0.000330272 5 6 -0.000063071 -0.000405734 0.000016369 6 6 -0.000208759 0.000289230 -0.001178524 7 1 0.000246430 0.000104006 -0.000102886 8 1 -0.000113349 0.000293799 -0.000213120 9 1 0.000115830 -0.000007573 0.000363326 10 1 -0.000248399 -0.000026508 0.000143741 11 1 -0.000088453 -0.000111020 0.000213317 12 1 -0.000228222 0.000334356 -0.000178716 13 1 0.000230063 0.000041662 0.000376357 14 1 0.000092664 0.000108445 -0.000202023 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178524 RMS 0.000331221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000373145 RMS 0.000174346 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -2.72D-04 DEPred=-2.47D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 1.53D-01 DXNew= 3.0404D+00 4.5956D-01 Trust test= 1.10D+00 RLast= 1.53D-01 DXMaxT set to 1.81D+00 ITU= 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00426 0.00567 0.00571 0.00629 0.00818 Eigenvalues --- 0.01498 0.02777 0.03737 0.04537 0.05673 Eigenvalues --- 0.06150 0.08871 0.09060 0.09096 0.11752 Eigenvalues --- 0.15424 0.15943 0.15998 0.16018 0.20154 Eigenvalues --- 0.20177 0.21999 0.28718 0.28926 0.29462 Eigenvalues --- 0.30447 0.30837 0.31308 0.31383 0.31469 Eigenvalues --- 0.31738 0.37177 0.37228 0.37230 0.37230 Eigenvalues --- 0.52449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.35084079D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10274 -0.11492 0.01218 Iteration 1 RMS(Cart)= 0.01788915 RMS(Int)= 0.00018022 Iteration 2 RMS(Cart)= 0.00020244 RMS(Int)= 0.00006321 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006321 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78135 0.00005 -0.00010 -0.00039 -0.00046 2.78089 R2 2.53660 -0.00020 0.00024 -0.00114 -0.00088 2.53573 R3 2.05094 -0.00011 0.00014 -0.00021 -0.00007 2.05086 R4 2.53659 -0.00019 0.00024 -0.00114 -0.00088 2.53571 R5 2.05094 -0.00011 0.00014 -0.00022 -0.00008 2.05086 R6 2.87653 -0.00036 0.00060 -0.00098 -0.00039 2.87613 R7 2.05135 -0.00007 0.00009 -0.00021 -0.00012 2.05123 R8 2.92612 0.00013 0.00011 0.00346 0.00352 2.92964 R9 2.08303 -0.00005 -0.00025 -0.00041 -0.00066 2.08237 R10 2.06859 0.00025 -0.00008 0.00116 0.00108 2.06967 R11 2.87655 -0.00037 0.00060 -0.00097 -0.00038 2.87616 R12 2.06859 0.00025 -0.00008 0.00115 0.00107 2.06966 R13 2.08303 -0.00005 -0.00025 -0.00041 -0.00066 2.08237 R14 2.05135 -0.00007 0.00009 -0.00022 -0.00012 2.05123 A1 2.10494 0.00003 0.00079 0.00161 0.00232 2.10725 A2 2.06650 -0.00017 -0.00080 -0.00286 -0.00364 2.06287 A3 2.11160 0.00014 0.00014 0.00116 0.00132 2.11292 A4 2.10495 0.00003 0.00079 0.00157 0.00227 2.10722 A5 2.06651 -0.00017 -0.00080 -0.00285 -0.00363 2.06287 A6 2.11158 0.00015 0.00014 0.00118 0.00134 2.11293 A7 2.09393 0.00001 0.00011 0.00391 0.00379 2.09772 A8 2.11603 0.00017 0.00002 0.00074 0.00071 2.11675 A9 2.07071 -0.00017 -0.00030 -0.00273 -0.00308 2.06763 A10 1.93147 0.00009 0.00056 0.00787 0.00822 1.93969 A11 1.89675 -0.00025 -0.00054 -0.00237 -0.00287 1.89388 A12 1.93367 0.00013 0.00001 -0.00146 -0.00139 1.93228 A13 1.90401 0.00015 -0.00015 0.00256 0.00244 1.90645 A14 1.92120 -0.00015 0.00020 -0.00565 -0.00536 1.91584 A15 1.87548 0.00003 -0.00011 -0.00111 -0.00125 1.87423 A16 1.93146 0.00010 0.00056 0.00792 0.00827 1.93973 A17 1.92122 -0.00016 0.00020 -0.00567 -0.00539 1.91584 A18 1.90400 0.00015 -0.00017 0.00251 0.00237 1.90636 A19 1.93368 0.00013 0.00001 -0.00143 -0.00135 1.93233 A20 1.89674 -0.00025 -0.00053 -0.00239 -0.00287 1.89387 A21 1.87548 0.00003 -0.00011 -0.00111 -0.00124 1.87424 A22 2.09391 0.00002 0.00011 0.00395 0.00383 2.09774 A23 2.11605 0.00017 0.00002 0.00073 0.00069 2.11674 A24 2.07070 -0.00017 -0.00029 -0.00270 -0.00305 2.06764 D1 0.27764 -0.00022 -0.00952 -0.00291 -0.01245 0.26519 D2 -2.88203 -0.00010 -0.00401 -0.00935 -0.01338 -2.89540 D3 -2.88220 -0.00010 -0.00402 -0.00823 -0.01226 -2.89446 D4 0.24132 0.00002 0.00149 -0.01467 -0.01319 0.22813 D5 0.03156 0.00009 0.00628 -0.00806 -0.00179 0.02978 D6 3.09574 0.00037 0.00315 0.02212 0.02531 3.12105 D7 -3.09131 -0.00004 0.00067 -0.00256 -0.00193 -3.09324 D8 -0.02714 0.00025 -0.00247 0.02762 0.02517 -0.00197 D9 0.03136 0.00009 0.00627 -0.00734 -0.00107 0.03028 D10 3.09577 0.00037 0.00321 0.02197 0.02522 3.12099 D11 -3.09170 -0.00002 0.00065 -0.00068 -0.00007 -3.09176 D12 -0.02728 0.00026 -0.00241 0.02862 0.02623 -0.00105 D13 -0.58127 0.00022 -0.00066 0.02671 0.02610 -0.55517 D14 1.50908 0.00031 -0.00085 0.03313 0.03228 1.54136 D15 -2.71734 0.00027 -0.00131 0.02948 0.02821 -2.68913 D16 2.63551 -0.00007 0.00231 -0.00198 0.00037 2.63588 D17 -1.55732 0.00002 0.00213 0.00444 0.00655 -1.55077 D18 0.49944 -0.00002 0.00166 0.00079 0.00249 0.50193 D19 0.81711 -0.00030 -0.00230 -0.03493 -0.03722 0.77989 D20 2.96047 -0.00018 -0.00177 -0.03526 -0.03704 2.92343 D21 -1.26885 -0.00015 -0.00189 -0.03841 -0.04028 -1.30913 D22 -1.26888 -0.00015 -0.00188 -0.03844 -0.04030 -1.30917 D23 0.87448 -0.00003 -0.00135 -0.03876 -0.04011 0.83437 D24 2.92835 0.00000 -0.00146 -0.04192 -0.04335 2.88499 D25 2.96045 -0.00018 -0.00178 -0.03532 -0.03710 2.92335 D26 -1.17938 -0.00006 -0.00125 -0.03564 -0.03692 -1.21629 D27 0.87449 -0.00003 -0.00136 -0.03880 -0.04016 0.83433 D28 -0.58146 0.00022 -0.00068 0.02739 0.02676 -0.55470 D29 2.63555 -0.00007 0.00237 -0.00215 0.00027 2.63582 D30 -2.71756 0.00027 -0.00132 0.03013 0.02885 -2.68871 D31 0.49945 -0.00002 0.00173 0.00059 0.00236 0.50180 D32 1.50886 0.00031 -0.00087 0.03377 0.03289 1.54174 D33 -1.55731 0.00002 0.00217 0.00423 0.00639 -1.55093 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000174 0.000300 YES Maximum Displacement 0.055090 0.001800 NO RMS Displacement 0.017864 0.001200 NO Predicted change in Energy=-6.927645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.161260 -1.420701 0.329448 2 6 0 -0.850736 -1.110894 -0.263933 3 6 0 -0.169990 -0.016720 0.110107 4 6 0 -0.729476 0.901870 1.186956 5 6 0 -2.279411 0.918355 1.157701 6 6 0 -2.840701 -0.489249 1.015972 7 1 0 -0.388848 0.537246 2.169454 8 1 0 -0.345806 1.920403 1.064907 9 1 0 -2.661952 1.398440 2.064719 10 1 0 -2.619772 1.518846 0.298723 11 1 0 -0.443983 -1.800063 -0.997013 12 1 0 0.805728 0.210283 -0.307837 13 1 0 -3.816383 -0.702448 1.441197 14 1 0 -2.568709 -2.415669 0.181674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471582 0.000000 3 C 2.446309 1.341841 0.000000 4 C 2.860011 2.484150 1.521985 0.000000 5 C 2.484179 2.860071 2.534063 1.550299 0.000000 6 C 1.341849 2.446336 2.859471 2.534111 1.522000 7 H 3.218792 2.975076 2.143755 1.101943 2.177869 8 H 3.872951 3.348064 2.166795 1.095221 2.179803 9 H 3.348046 3.872968 3.468870 2.179796 1.095217 10 H 2.975250 3.218944 2.897408 2.177805 1.101943 11 H 2.202828 1.085268 2.116860 3.485924 3.924460 12 H 3.445178 2.119270 1.085464 2.251566 3.488158 13 H 2.119271 3.445194 3.941854 3.488190 2.251590 14 H 1.085271 2.202825 3.393218 3.924211 3.485977 6 7 8 9 10 6 C 0.000000 7 H 2.897550 0.000000 8 H 3.468908 1.770593 0.000000 9 H 2.166839 2.433028 2.576161 0.000000 10 H 2.143759 3.072489 2.432942 1.770598 0.000000 11 H 3.393316 3.936059 4.254764 4.952172 4.174703 12 H 3.941859 2.769636 2.476886 4.366410 3.716759 13 H 1.085462 3.716880 4.366446 2.476938 2.769706 14 H 2.116866 4.174059 4.952062 4.254641 3.936586 11 12 13 14 11 H 0.000000 12 H 2.465407 0.000000 13 H 4.303802 5.025546 0.000000 14 H 2.506538 4.303727 2.465403 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 1.258148 -0.728164 0.110832 2 6 0 1.259055 0.726615 -0.110910 3 6 0 0.116236 1.428231 -0.063604 4 6 0 -1.197170 0.730834 0.260491 5 6 0 -1.198144 -0.729354 -0.260350 6 6 0 0.114495 -1.428421 0.063330 7 1 0 -1.330159 0.726106 1.354370 8 1 0 -2.042752 1.278118 -0.169603 9 1 0 -2.044316 -1.275569 0.169930 10 1 0 -1.331408 -0.724366 -1.354193 11 1 0 2.209711 1.216588 -0.295271 12 1 0 0.109086 2.504151 -0.207045 13 1 0 0.106039 -2.504323 0.206824 14 1 0 2.208076 -1.219154 0.296247 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0302768 5.0241952 2.6741928 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2506946660 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4127353. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.145680454 A.U. after 11 cycles Convg = 0.6455D-08 -V/T = 2.0091 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 -0.000234772 -0.000036370 0.000254995 2 6 0.000251215 0.000159772 -0.000129830 3 6 -0.000742981 0.000357824 -0.000592903 4 6 -0.000157499 -0.000183233 -0.000246671 5 6 0.000143885 -0.000298099 -0.000050666 6 6 0.000771868 -0.000292935 0.000656599 7 1 0.000070267 0.000117483 0.000120224 8 1 0.000030597 -0.000081107 -0.000062597 9 1 -0.000038749 -0.000104003 -0.000029788 10 1 -0.000072528 0.000173741 0.000030531 11 1 0.000030529 0.000235788 -0.000115885 12 1 0.000279931 -0.000317510 0.000477249 13 1 -0.000277920 0.000211700 -0.000526609 14 1 -0.000053844 0.000056950 0.000215350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771868 RMS 0.000293810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000331268 RMS 0.000139265 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.00D-05 DEPred=-6.93D-05 R= 7.22D-01 SS= 1.41D+00 RLast= 1.51D-01 DXNew= 3.0404D+00 4.5188D-01 Trust test= 7.22D-01 RLast= 1.51D-01 DXMaxT set to 1.81D+00 ITU= 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00249 0.00567 0.00568 0.00625 0.01157 Eigenvalues --- 0.01717 0.02682 0.03699 0.04607 0.05656 Eigenvalues --- 0.06149 0.09043 0.09132 0.09404 0.11818 Eigenvalues --- 0.15526 0.15976 0.15998 0.16107 0.20291 Eigenvalues --- 0.20339 0.21999 0.28937 0.28952 0.29444 Eigenvalues --- 0.30496 0.30837 0.31360 0.31383 0.31469 Eigenvalues --- 0.31731 0.37173 0.37230 0.37230 0.37235 Eigenvalues --- 0.52937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-6.26844130D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.77119 0.57590 -0.20091 -0.14618 Iteration 1 RMS(Cart)= 0.00751191 RMS(Int)= 0.00008068 Iteration 2 RMS(Cart)= 0.00004340 RMS(Int)= 0.00006920 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006920 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78089 0.00023 0.00034 -0.00013 0.00022 2.78111 R2 2.53573 -0.00033 0.00061 -0.00131 -0.00069 2.53504 R3 2.05086 -0.00006 0.00026 -0.00036 -0.00011 2.05076 R4 2.53571 -0.00032 0.00059 -0.00123 -0.00063 2.53508 R5 2.05086 -0.00006 0.00026 -0.00036 -0.00010 2.05076 R6 2.87613 -0.00024 0.00013 -0.00151 -0.00139 2.87474 R7 2.05123 0.00000 0.00014 -0.00003 0.00011 2.05134 R8 2.92964 -0.00026 0.00151 -0.00080 0.00071 2.93035 R9 2.08237 0.00009 -0.00034 0.00023 -0.00011 2.08226 R10 2.06967 -0.00006 -0.00001 0.00009 0.00008 2.06975 R11 2.87616 -0.00025 0.00014 -0.00156 -0.00143 2.87473 R12 2.06966 -0.00006 -0.00001 0.00010 0.00009 2.06975 R13 2.08237 0.00010 -0.00034 0.00024 -0.00010 2.08227 R14 2.05123 0.00000 0.00014 -0.00003 0.00011 2.05133 A1 2.10725 -0.00011 0.00060 -0.00011 0.00022 2.10747 A2 2.06287 0.00023 -0.00017 0.00094 0.00063 2.06350 A3 2.11292 -0.00012 0.00006 -0.00079 -0.00087 2.11205 A4 2.10722 -0.00011 0.00061 -0.00006 0.00028 2.10750 A5 2.06287 0.00023 -0.00016 0.00093 0.00062 2.06350 A6 2.11293 -0.00012 0.00005 -0.00078 -0.00087 2.11205 A7 2.09772 0.00011 -0.00010 0.00162 0.00143 2.09915 A8 2.11675 -0.00002 -0.00056 -0.00026 -0.00075 2.11600 A9 2.06763 -0.00010 -0.00013 -0.00142 -0.00147 2.06615 A10 1.93969 -0.00003 0.00020 0.00171 0.00174 1.94143 A11 1.89388 0.00008 0.00286 -0.00174 0.00112 1.89500 A12 1.93228 -0.00008 -0.00156 0.00026 -0.00125 1.93104 A13 1.90645 -0.00004 0.00017 0.00016 0.00031 1.90676 A14 1.91584 0.00011 -0.00114 -0.00003 -0.00113 1.91471 A15 1.87423 -0.00004 -0.00039 -0.00045 -0.00084 1.87338 A16 1.93973 -0.00004 0.00019 0.00164 0.00167 1.94140 A17 1.91584 0.00011 -0.00114 -0.00004 -0.00113 1.91471 A18 1.90636 -0.00003 0.00013 0.00028 0.00039 1.90675 A19 1.93233 -0.00009 -0.00154 0.00016 -0.00133 1.93100 A20 1.89387 0.00009 0.00288 -0.00167 0.00120 1.89507 A21 1.87424 -0.00005 -0.00038 -0.00045 -0.00084 1.87339 A22 2.09774 0.00012 -0.00013 0.00157 0.00135 2.09909 A23 2.11674 -0.00003 -0.00055 -0.00025 -0.00074 2.11600 A24 2.06764 -0.00010 -0.00013 -0.00143 -0.00149 2.06615 D1 0.26519 0.00010 -0.00317 -0.00280 -0.00599 0.25920 D2 -2.89540 0.00006 -0.00676 0.00257 -0.00422 -2.89962 D3 -2.89446 0.00003 -0.00714 -0.00034 -0.00751 -2.90197 D4 0.22813 -0.00001 -0.01073 0.00502 -0.00574 0.22240 D5 0.02978 -0.00004 0.00247 0.00020 0.00268 0.03246 D6 3.12105 -0.00031 -0.01259 -0.00243 -0.01502 3.10603 D7 -3.09324 0.00003 0.00660 -0.00234 0.00423 -3.08901 D8 -0.00197 -0.00025 -0.00846 -0.00497 -0.01347 -0.01544 D9 0.03028 -0.00006 0.00226 -0.00096 0.00131 0.03159 D10 3.12099 -0.00031 -0.01249 -0.00233 -0.01481 3.10618 D11 -3.09176 -0.00001 0.00600 -0.00650 -0.00053 -3.09229 D12 -0.00105 -0.00027 -0.00875 -0.00787 -0.01665 -0.01770 D13 -0.55517 -0.00004 -0.00061 0.00655 0.00594 -0.54923 D14 1.54136 -0.00005 0.00142 0.00667 0.00811 1.54947 D15 -2.68913 -0.00010 0.00179 0.00523 0.00705 -2.68208 D16 2.63588 0.00021 0.01377 0.00785 0.02159 2.65748 D17 -1.55077 0.00020 0.01580 0.00797 0.02377 -1.52700 D18 0.50193 0.00015 0.01617 0.00653 0.02270 0.52463 D19 0.77989 0.00006 -0.00002 -0.00865 -0.00869 0.77120 D20 2.92343 0.00001 -0.00264 -0.00737 -0.01003 2.91341 D21 -1.30913 0.00000 -0.00369 -0.00778 -0.01148 -1.32060 D22 -1.30917 0.00000 -0.00370 -0.00766 -0.01136 -1.32054 D23 0.83437 -0.00005 -0.00632 -0.00638 -0.01270 0.82166 D24 2.88499 -0.00007 -0.00737 -0.00679 -0.01415 2.87084 D25 2.92335 0.00002 -0.00266 -0.00720 -0.00987 2.91348 D26 -1.21629 -0.00004 -0.00528 -0.00591 -0.01121 -1.22751 D27 0.83433 -0.00005 -0.00633 -0.00632 -0.01266 0.82167 D28 -0.55470 -0.00005 -0.00081 0.00544 0.00464 -0.55006 D29 2.63582 0.00021 0.01387 0.00797 0.02182 2.65764 D30 -2.68871 -0.00011 0.00158 0.00425 0.00586 -2.68285 D31 0.50180 0.00016 0.01626 0.00678 0.02304 0.52484 D32 1.54174 -0.00006 0.00119 0.00572 0.00693 1.54867 D33 -1.55093 0.00021 0.01587 0.00825 0.02411 -1.52682 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000139 0.000300 YES Maximum Displacement 0.023100 0.001800 NO RMS Displacement 0.007511 0.001200 NO Predicted change in Energy=-2.434582D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.161516 -1.421113 0.328944 2 6 0 -0.850124 -1.111973 -0.263153 3 6 0 -0.170549 -0.016795 0.108878 4 6 0 -0.729174 0.904346 1.182951 5 6 0 -2.279658 0.916286 1.161817 6 6 0 -2.839561 -0.490810 1.017692 7 1 0 -0.382007 0.548115 2.166176 8 1 0 -0.350208 1.923669 1.052683 9 1 0 -2.657771 1.390694 2.073720 10 1 0 -2.626681 1.521316 0.308777 11 1 0 -0.442000 -1.801456 -0.995094 12 1 0 0.811601 0.201721 -0.298537 13 1 0 -3.821763 -0.700049 1.429820 14 1 0 -2.571887 -2.414249 0.177401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471698 0.000000 3 C 2.446320 1.341507 0.000000 4 C 2.861588 2.484227 1.521248 0.000000 5 C 2.484163 2.861458 2.535283 1.550674 0.000000 6 C 1.341485 2.446276 2.859065 2.535252 1.521244 7 H 3.227991 2.979372 2.143900 1.101887 2.178386 8 H 3.871976 3.346111 2.165282 1.095265 2.179337 9 H 3.346157 3.871938 3.468126 2.179333 1.095262 10 H 2.979039 3.227611 2.904880 2.178386 1.101891 11 H 2.203287 1.085214 2.115999 3.485356 3.926242 12 H 3.444814 2.118578 1.085521 2.249994 3.492724 13 H 2.118556 3.444776 3.942472 3.492726 2.249989 14 H 1.085214 2.203289 3.393951 3.926805 3.485246 6 7 8 9 10 6 C 0.000000 7 H 2.904815 0.000000 8 H 3.468114 1.770036 0.000000 9 H 2.165248 2.428495 2.579036 0.000000 10 H 2.143952 3.071744 2.428500 1.770043 0.000000 11 H 3.393729 3.939252 4.251867 4.951472 4.184940 12 H 3.942466 2.760344 2.478043 4.367814 3.732552 13 H 1.085519 3.732566 4.367817 2.478041 2.760330 14 H 2.115977 4.186454 4.951718 4.252175 3.938139 11 12 13 14 11 H 0.000000 12 H 2.463620 0.000000 13 H 4.303034 5.026775 0.000000 14 H 2.507325 4.303232 2.463580 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 1.260661 -0.724660 0.110170 2 6 0 1.257274 0.730482 -0.109934 3 6 0 0.112446 1.428334 -0.065052 4 6 0 -1.199861 0.729049 0.255954 5 6 0 -1.196314 -0.734595 -0.256224 6 6 0 0.119051 -1.427738 0.065568 7 1 0 -1.340551 0.731145 1.348820 8 1 0 -2.043957 1.271801 -0.182826 9 1 0 -2.038092 -1.281277 0.182122 10 1 0 -1.336423 -0.737342 -1.349168 11 1 0 2.206220 1.224180 -0.292836 12 1 0 0.104751 2.506156 -0.193883 13 1 0 0.116341 -2.505598 0.194259 14 1 0 2.212172 -1.214306 0.290625 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0298549 5.0248428 2.6717957 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2437108906 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4127353. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.145702398 A.U. after 10 cycles Convg = 0.8252D-08 -V/T = 2.0091 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 -0.000050278 -0.000123574 -0.000026179 2 6 0.000007437 -0.000010053 -0.000192583 3 6 -0.000011013 -0.000024249 0.000111824 4 6 -0.000281990 0.000077217 -0.000201118 5 6 0.000322535 -0.000138798 0.000262352 6 6 -0.000030829 0.000111778 -0.000122771 7 1 0.000098587 -0.000017476 0.000088868 8 1 0.000047295 -0.000035637 0.000016967 9 1 -0.000038803 0.000007046 -0.000037388 10 1 -0.000108417 0.000042102 -0.000066331 11 1 0.000050330 0.000034237 0.000047271 12 1 -0.000003789 0.000038023 -0.000008211 13 1 -0.000005804 0.000019870 0.000022133 14 1 0.000004739 0.000019512 0.000105167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322535 RMS 0.000106677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000157802 RMS 0.000045896 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.19D-05 DEPred=-2.43D-05 R= 9.01D-01 SS= 1.41D+00 RLast= 7.54D-02 DXNew= 3.0404D+00 2.2605D-01 Trust test= 9.01D-01 RLast= 7.54D-02 DXMaxT set to 1.81D+00 ITU= 1 1 1 0 1 1 1 1 1 0 DSYEVD returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 888700 trying DSYEV. Eigenvalues --- 0.00258 0.00570 0.00595 0.00631 0.01291 Eigenvalues --- 0.01796 0.02778 0.03694 0.04662 0.05652 Eigenvalues --- 0.06136 0.09105 0.09147 0.09386 0.11833 Eigenvalues --- 0.15529 0.15957 0.15998 0.16025 0.20325 Eigenvalues --- 0.20359 0.22000 0.28957 0.28991 0.29258 Eigenvalues --- 0.30542 0.30838 0.31369 0.31383 0.31469 Eigenvalues --- 0.31733 0.37172 0.37230 0.37230 0.37234 Eigenvalues --- 0.53015 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.57857502D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00273 0.02770 -0.02292 0.00097 -0.00848 Iteration 1 RMS(Cart)= 0.00234786 RMS(Int)= 0.00000787 Iteration 2 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000547 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78111 0.00010 0.00001 0.00033 0.00034 2.78145 R2 2.53504 0.00006 -0.00003 0.00014 0.00011 2.53515 R3 2.05076 -0.00003 0.00000 -0.00009 -0.00009 2.05066 R4 2.53508 0.00003 -0.00003 -0.00001 -0.00004 2.53504 R5 2.05076 -0.00004 0.00000 -0.00009 -0.00010 2.05066 R6 2.87474 -0.00004 -0.00007 -0.00022 -0.00029 2.87445 R7 2.05134 0.00001 -0.00001 0.00003 0.00003 2.05137 R8 2.93035 -0.00016 0.00021 -0.00050 -0.00029 2.93006 R9 2.08226 0.00012 -0.00002 0.00036 0.00034 2.08260 R10 2.06975 -0.00002 0.00005 -0.00009 -0.00003 2.06972 R11 2.87473 -0.00005 -0.00007 -0.00017 -0.00024 2.87449 R12 2.06975 -0.00002 0.00005 -0.00007 -0.00002 2.06973 R13 2.08227 0.00011 -0.00002 0.00034 0.00032 2.08259 R14 2.05133 0.00001 -0.00001 0.00004 0.00003 2.05137 A1 2.10747 -0.00006 0.00005 -0.00006 -0.00001 2.10745 A2 2.06350 0.00009 -0.00008 0.00050 0.00040 2.06390 A3 2.11205 -0.00003 0.00004 -0.00034 -0.00031 2.11174 A4 2.10750 -0.00007 0.00005 -0.00025 -0.00021 2.10729 A5 2.06350 0.00009 -0.00008 0.00052 0.00042 2.06392 A6 2.11205 -0.00003 0.00004 -0.00034 -0.00031 2.11174 A7 2.09915 0.00006 0.00015 0.00028 0.00042 2.09957 A8 2.11600 0.00000 0.00000 -0.00003 -0.00003 2.11596 A9 2.06615 -0.00006 -0.00011 -0.00042 -0.00052 2.06563 A10 1.94143 0.00002 0.00031 0.00032 0.00061 1.94204 A11 1.89500 -0.00004 0.00008 -0.00030 -0.00022 1.89478 A12 1.93104 -0.00002 -0.00014 -0.00024 -0.00038 1.93066 A13 1.90676 0.00003 0.00013 0.00026 0.00039 1.90715 A14 1.91471 0.00004 -0.00030 0.00046 0.00016 1.91487 A15 1.87338 -0.00003 -0.00006 -0.00053 -0.00060 1.87279 A16 1.94140 0.00003 0.00031 0.00049 0.00078 1.94218 A17 1.91471 0.00003 -0.00030 0.00050 0.00020 1.91491 A18 1.90675 0.00004 0.00012 0.00019 0.00031 1.90707 A19 1.93100 -0.00001 -0.00014 -0.00006 -0.00020 1.93080 A20 1.89507 -0.00006 0.00008 -0.00062 -0.00054 1.89453 A21 1.87339 -0.00003 -0.00006 -0.00054 -0.00061 1.87279 A22 2.09909 0.00005 0.00015 0.00053 0.00067 2.09977 A23 2.11600 0.00000 0.00000 -0.00003 -0.00003 2.11597 A24 2.06615 -0.00005 -0.00011 -0.00038 -0.00049 2.06566 D1 0.25920 0.00000 0.00022 -0.00060 -0.00039 0.25882 D2 -2.89962 -0.00003 -0.00053 -0.00569 -0.00621 -2.90583 D3 -2.90197 0.00003 -0.00051 0.00562 0.00512 -2.89685 D4 0.22240 0.00000 -0.00125 0.00054 -0.00071 0.22169 D5 0.03246 -0.00004 -0.00055 -0.00213 -0.00268 0.02978 D6 3.10603 0.00000 0.00009 0.00004 0.00012 3.10615 D7 -3.08901 -0.00007 0.00020 -0.00854 -0.00834 -3.09735 D8 -0.01544 -0.00003 0.00083 -0.00637 -0.00554 -0.02098 D9 0.03159 -0.00001 -0.00053 0.00191 0.00138 0.03297 D10 3.10618 0.00000 0.00008 -0.00113 -0.00104 3.10514 D11 -3.09229 0.00002 0.00023 0.00713 0.00736 -3.08492 D12 -0.01770 0.00003 0.00085 0.00409 0.00494 -0.01276 D13 -0.54923 0.00001 0.00114 -0.00068 0.00046 -0.54877 D14 1.54947 0.00004 0.00153 -0.00035 0.00117 1.55065 D15 -2.68208 -0.00003 0.00142 -0.00132 0.00010 -2.68198 D16 2.65748 0.00000 0.00054 0.00226 0.00280 2.66028 D17 -1.52700 0.00003 0.00093 0.00259 0.00351 -1.52349 D18 0.52463 -0.00004 0.00082 0.00162 0.00244 0.52707 D19 0.77120 -0.00003 -0.00136 -0.00179 -0.00315 0.76805 D20 2.91341 -0.00001 -0.00154 -0.00119 -0.00274 2.91067 D21 -1.32060 0.00000 -0.00172 -0.00145 -0.00317 -1.32377 D22 -1.32054 -0.00002 -0.00172 -0.00179 -0.00351 -1.32405 D23 0.82166 0.00001 -0.00190 -0.00119 -0.00309 0.81857 D24 2.87084 0.00001 -0.00208 -0.00145 -0.00353 2.86731 D25 2.91348 -0.00002 -0.00154 -0.00157 -0.00311 2.91037 D26 -1.22751 0.00000 -0.00172 -0.00097 -0.00269 -1.23020 D27 0.82167 0.00001 -0.00190 -0.00123 -0.00313 0.81854 D28 -0.55006 0.00004 0.00116 0.00316 0.00432 -0.54574 D29 2.65764 0.00000 0.00054 0.00104 0.00158 2.65922 D30 -2.68285 -0.00001 0.00143 0.00223 0.00366 -2.67920 D31 0.52484 -0.00005 0.00081 0.00011 0.00092 0.52576 D32 1.54867 0.00006 0.00154 0.00330 0.00483 1.55350 D33 -1.52682 0.00002 0.00092 0.00118 0.00210 -1.52473 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.006552 0.001800 NO RMS Displacement 0.002347 0.001200 NO Predicted change in Energy=-1.391919D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.162437 -1.420526 0.326945 2 6 0 -0.850463 -1.111746 -0.264502 3 6 0 -0.171251 -0.016408 0.107642 4 6 0 -0.729329 0.904416 1.182052 5 6 0 -2.279688 0.916231 1.162969 6 6 0 -2.840666 -0.489920 1.015215 7 1 0 -0.380369 0.548577 2.164983 8 1 0 -0.350459 1.923695 1.051308 9 1 0 -2.656872 1.388088 2.076566 10 1 0 -2.628270 1.523923 0.312245 11 1 0 -0.439060 -1.804138 -0.991771 12 1 0 0.811621 0.201488 -0.298402 13 1 0 -3.823126 -0.698919 1.426898 14 1 0 -2.570931 -2.415061 0.179927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471879 0.000000 3 C 2.446315 1.341486 0.000000 4 C 2.861880 2.484371 1.521093 0.000000 5 C 2.484575 2.862349 2.535554 1.550522 0.000000 6 C 1.341542 2.446476 2.858964 2.535695 1.521114 7 H 3.229786 2.979943 2.143733 1.102066 2.178673 8 H 3.871922 3.345932 2.164861 1.095248 2.179307 9 H 3.345736 3.872063 3.468080 2.179338 1.095251 10 H 2.981107 3.231097 2.907134 2.178608 1.102057 11 H 2.203678 1.085163 2.115752 3.485114 3.928259 12 H 3.444852 2.118551 1.085536 2.249528 3.493230 13 H 2.118608 3.444994 3.942390 3.493166 2.249570 14 H 1.085164 2.203669 3.393703 3.926153 3.485498 6 7 8 9 10 6 C 0.000000 7 H 2.907491 0.000000 8 H 3.468137 1.769779 0.000000 9 H 2.164985 2.427975 2.580227 0.000000 10 H 2.143559 3.071970 2.427850 1.769773 0.000000 11 H 3.394535 3.937488 4.251913 4.952139 4.191550 12 H 3.942440 2.758546 2.477528 4.367944 3.735582 13 H 1.085537 3.735451 4.367904 2.477461 2.758833 14 H 2.115804 4.185948 4.951223 4.250713 3.941623 11 12 13 14 11 H 0.000000 12 H 2.463229 0.000000 13 H 4.303878 5.026755 0.000000 14 H 2.508182 4.303113 2.463346 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 1.253140 -0.738078 0.109378 2 6 0 1.265253 0.717264 -0.110312 3 6 0 0.127679 1.426876 -0.066045 4 6 0 -1.191922 0.742022 0.255440 5 6 0 -1.204602 -0.722210 -0.254443 6 6 0 0.104107 -1.429027 0.064113 7 1 0 -1.333062 0.747810 1.348415 8 1 0 -2.029845 1.293581 -0.184146 9 1 0 -2.050767 -1.259771 0.186701 10 1 0 -1.347897 -0.725541 -1.347140 11 1 0 2.219844 1.202195 -0.286884 12 1 0 0.131356 2.504888 -0.193575 13 1 0 0.089932 -2.506841 0.192592 14 1 0 2.198501 -1.237403 0.295251 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297615 5.0241249 2.6709512 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2334939045 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4127353. SCF Done: E(RB3LYP) = -232.145700469 A.U. after 9 cycles Convg = 0.3410D-08 -V/T = 2.0091 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 0.000093575 -0.000108437 0.000231585 2 6 0.000075855 -0.000152100 0.000185329 3 6 0.000082249 -0.000087416 0.000139047 4 6 -0.000233195 0.000159251 -0.000171026 5 6 0.000080622 0.000018361 -0.000094404 6 6 0.000078796 -0.000043904 0.000024843 7 1 0.000045599 -0.000034390 -0.000016824 8 1 0.000003060 0.000013070 0.000028117 9 1 -0.000036219 -0.000016282 -0.000009463 10 1 -0.000012893 0.000043816 -0.000008221 11 1 -0.000098652 0.000132728 -0.000173722 12 1 0.000002181 0.000011633 -0.000009435 13 1 0.000024517 -0.000014947 0.000057269 14 1 -0.000105496 0.000078617 -0.000183095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233195 RMS 0.000100670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000188079 RMS 0.000049492 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= 1.93D-06 DEPred=-1.39D-06 R=-1.39D+00 Trust test=-1.39D+00 RLast= 2.09D-02 DXMaxT set to 9.04D-01 ITU= -1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00148 0.00570 0.00615 0.01275 0.01766 Eigenvalues --- 0.02533 0.02779 0.03920 0.04533 0.05657 Eigenvalues --- 0.06125 0.08835 0.09159 0.09361 0.11925 Eigenvalues --- 0.15453 0.15733 0.15959 0.15998 0.20261 Eigenvalues --- 0.20361 0.22020 0.27871 0.28966 0.29264 Eigenvalues --- 0.30547 0.30876 0.31297 0.31389 0.31471 Eigenvalues --- 0.31517 0.37145 0.37218 0.37230 0.37230 Eigenvalues --- 0.53132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.14976396D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.28258 0.78194 -0.02111 -0.05745 0.01404 Iteration 1 RMS(Cart)= 0.00143103 RMS(Int)= 0.00000404 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78145 -0.00001 -0.00024 0.00029 0.00006 2.78150 R2 2.53515 -0.00003 -0.00019 0.00016 -0.00003 2.53512 R3 2.05066 -0.00001 0.00004 -0.00006 -0.00002 2.05064 R4 2.53504 0.00003 -0.00008 0.00014 0.00007 2.53511 R5 2.05066 -0.00001 0.00004 -0.00006 -0.00002 2.05064 R6 2.87445 -0.00001 0.00004 -0.00002 0.00002 2.87447 R7 2.05137 0.00001 -0.00003 0.00004 0.00001 2.05137 R8 2.93006 -0.00010 0.00037 -0.00055 -0.00018 2.92988 R9 2.08260 0.00001 -0.00025 0.00033 0.00008 2.08268 R10 2.06972 0.00001 0.00008 -0.00009 -0.00001 2.06971 R11 2.87449 0.00002 0.00000 -0.00003 -0.00003 2.87446 R12 2.06973 0.00000 0.00007 -0.00009 -0.00001 2.06971 R13 2.08259 0.00004 -0.00023 0.00033 0.00010 2.08268 R14 2.05137 0.00000 -0.00003 0.00004 0.00000 2.05137 A1 2.10745 -0.00004 0.00003 -0.00018 -0.00014 2.10732 A2 2.06390 0.00003 -0.00031 0.00043 0.00012 2.06402 A3 2.11174 0.00000 0.00020 -0.00025 -0.00004 2.11170 A4 2.10729 0.00000 0.00017 -0.00016 0.00002 2.10731 A5 2.06392 0.00001 -0.00033 0.00043 0.00010 2.06402 A6 2.11174 -0.00001 0.00021 -0.00025 -0.00004 2.11170 A7 2.09957 0.00001 -0.00006 0.00025 0.00019 2.09976 A8 2.11596 0.00000 0.00001 0.00001 0.00002 2.11598 A9 2.06563 0.00000 0.00019 -0.00023 -0.00005 2.06558 A10 1.94204 0.00002 -0.00004 0.00019 0.00014 1.94218 A11 1.89478 -0.00006 0.00015 -0.00042 -0.00027 1.89451 A12 1.93066 0.00002 0.00015 -0.00009 0.00006 1.93072 A13 1.90715 0.00002 -0.00015 0.00018 0.00003 1.90718 A14 1.91487 0.00000 -0.00042 0.00057 0.00015 1.91502 A15 1.87279 0.00000 0.00034 -0.00046 -0.00012 1.87266 A16 1.94218 -0.00001 -0.00017 0.00017 -0.00001 1.94217 A17 1.91491 0.00002 -0.00045 0.00058 0.00013 1.91504 A18 1.90707 0.00001 -0.00009 0.00018 0.00010 1.90717 A19 1.93080 -0.00003 0.00001 -0.00009 -0.00008 1.93072 A20 1.89453 0.00002 0.00038 -0.00040 -0.00002 1.89451 A21 1.87279 -0.00001 0.00034 -0.00047 -0.00012 1.87266 A22 2.09977 0.00004 -0.00025 0.00023 -0.00002 2.09975 A23 2.11597 -0.00001 0.00000 0.00001 0.00001 2.11598 A24 2.06566 -0.00003 0.00016 -0.00024 -0.00008 2.06558 D1 0.25882 0.00000 0.00042 -0.00025 0.00017 0.25899 D2 -2.90583 0.00012 0.00412 0.00057 0.00469 -2.90114 D3 -2.89685 -0.00012 -0.00417 -0.00014 -0.00432 -2.90116 D4 0.22169 0.00000 -0.00047 0.00067 0.00021 0.22189 D5 0.02978 0.00005 0.00133 0.00009 0.00141 0.03119 D6 3.10615 0.00000 -0.00023 0.00006 -0.00018 3.10598 D7 -3.09735 0.00017 0.00605 -0.00003 0.00602 -3.09133 D8 -0.02098 0.00012 0.00449 -0.00006 0.00443 -0.01655 D9 0.03297 -0.00006 -0.00164 -0.00021 -0.00185 0.03112 D10 3.10514 0.00002 0.00060 0.00038 0.00098 3.10612 D11 -3.08492 -0.00019 -0.00544 -0.00106 -0.00650 -3.09142 D12 -0.01276 -0.00011 -0.00320 -0.00047 -0.00366 -0.01643 D13 -0.54877 0.00005 0.00121 0.00060 0.00181 -0.54696 D14 1.55065 0.00005 0.00110 0.00066 0.00176 1.55240 D15 -2.68198 0.00003 0.00167 -0.00020 0.00148 -2.68050 D16 2.66028 -0.00002 -0.00097 0.00002 -0.00095 2.65933 D17 -1.52349 -0.00002 -0.00108 0.00008 -0.00100 -1.52449 D18 0.52707 -0.00005 -0.00050 -0.00078 -0.00128 0.52579 D19 0.76805 -0.00001 0.00041 -0.00069 -0.00029 0.76776 D20 2.91067 -0.00004 -0.00001 -0.00030 -0.00030 2.91037 D21 -1.32377 -0.00004 0.00010 -0.00042 -0.00032 -1.32409 D22 -1.32405 0.00003 0.00035 -0.00041 -0.00006 -1.32410 D23 0.81857 0.00001 -0.00006 -0.00001 -0.00007 0.81850 D24 2.86731 0.00001 0.00005 -0.00013 -0.00009 2.86722 D25 2.91037 0.00003 0.00027 -0.00029 -0.00001 2.91035 D26 -1.23020 0.00000 -0.00014 0.00011 -0.00003 -1.23023 D27 0.81854 0.00000 -0.00003 -0.00001 -0.00004 0.81850 D28 -0.54574 -0.00005 -0.00161 0.00032 -0.00129 -0.54703 D29 2.65922 0.00000 -0.00009 0.00034 0.00025 2.65947 D30 -2.67920 -0.00005 -0.00093 -0.00047 -0.00139 -2.68059 D31 0.52576 0.00000 0.00060 -0.00045 0.00015 0.52591 D32 1.55350 -0.00003 -0.00158 0.00039 -0.00119 1.55232 D33 -1.52473 0.00002 -0.00006 0.00041 0.00036 -1.52437 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.004843 0.001800 NO RMS Displacement 0.001431 0.001200 NO Predicted change in Energy=-2.596884D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.161961 -1.421204 0.328073 2 6 0 -0.849925 -1.112437 -0.263314 3 6 0 -0.170491 -0.017304 0.109154 4 6 0 -0.729296 0.904756 1.182136 5 6 0 -2.279560 0.915974 1.162763 6 6 0 -2.839973 -0.490539 1.016449 7 1 0 -0.380335 0.550168 2.165568 8 1 0 -0.350623 1.923970 1.050343 9 1 0 -2.657212 1.388652 2.075733 10 1 0 -2.628333 1.522640 0.311319 11 1 0 -0.440506 -1.802398 -0.993990 12 1 0 0.812025 0.201036 -0.297524 13 1 0 -3.822538 -0.699311 1.428001 14 1 0 -2.572571 -2.414301 0.177364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471909 0.000000 3 C 2.446388 1.341521 0.000000 4 C 2.862174 2.484542 1.521102 0.000000 5 C 2.484539 2.862168 2.535601 1.550425 0.000000 6 C 1.341528 2.446394 2.858893 2.535597 1.521101 7 H 3.230617 2.980644 2.143571 1.102109 2.178643 8 H 3.872054 3.345858 2.164909 1.095244 2.179333 9 H 3.345874 3.872063 3.468130 2.179341 1.095244 10 H 2.980604 3.230569 2.907454 2.178634 1.102108 11 H 2.203762 1.085153 2.115749 3.485342 3.927244 12 H 3.444942 2.118598 1.085539 2.249508 3.493060 13 H 2.118604 3.444945 3.942326 3.493082 2.249506 14 H 1.085153 2.203760 3.394148 3.927260 3.485340 6 7 8 9 10 6 C 0.000000 7 H 2.907466 0.000000 8 H 3.468121 1.769729 0.000000 9 H 2.164911 2.428023 2.580377 0.000000 10 H 2.143569 3.072041 2.428000 1.769729 0.000000 11 H 3.394154 3.939669 4.251258 4.951745 4.188830 12 H 3.942319 2.758701 2.477296 4.367881 3.735424 13 H 1.085539 3.735500 4.367885 2.477323 2.758653 14 H 2.115757 4.188906 4.951742 4.251284 3.939614 11 12 13 14 11 H 0.000000 12 H 2.463259 0.000000 13 H 4.303601 5.026652 0.000000 14 H 2.508426 4.303603 2.463270 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 1.259329 -0.727640 0.109845 2 6 0 1.259246 0.727782 -0.109844 3 6 0 0.115833 1.427976 -0.064944 4 6 0 -1.198377 0.732047 0.254875 5 6 0 -1.198289 -0.732181 -0.254882 6 6 0 0.115987 -1.427963 0.064985 7 1 0 -1.340673 0.736758 1.347749 8 1 0 -2.040416 1.276673 -0.185481 9 1 0 -2.040287 -1.276906 0.185428 10 1 0 -1.340534 -0.736894 -1.347762 11 1 0 2.209151 1.220070 -0.291198 12 1 0 0.110396 2.505878 -0.193370 13 1 0 0.110687 -2.505881 0.193279 14 1 0 2.209300 -1.219823 0.291145 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0298653 5.0239917 2.6709150 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2330647707 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4127353. SCF Done: E(RB3LYP) = -232.145703365 A.U. after 8 cycles Convg = 0.6024D-08 -V/T = 2.0091 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 0.000006565 0.000007432 0.000005809 2 6 -0.000008747 0.000003379 0.000004604 3 6 -0.000019000 -0.000020770 -0.000005915 4 6 -0.000091984 0.000013451 -0.000003750 5 6 0.000094254 0.000002172 0.000016169 6 6 0.000016889 -0.000016986 -0.000030000 7 1 0.000010012 0.000001721 -0.000003281 8 1 0.000011876 0.000003172 0.000001520 9 1 -0.000010525 0.000003274 0.000002180 10 1 -0.000011444 -0.000002044 0.000003049 11 1 -0.000001016 0.000003866 -0.000003561 12 1 -0.000004598 0.000010030 -0.000014422 13 1 0.000006946 -0.000008208 0.000021325 14 1 0.000000772 -0.000000490 0.000006274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094254 RMS 0.000022812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000071518 RMS 0.000010648 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -2.90D-06 DEPred=-2.60D-06 R= 1.12D+00 SS= 1.41D+00 RLast= 1.33D-02 DXNew= 1.5202D+00 3.9872D-02 Trust test= 1.12D+00 RLast= 1.33D-02 DXMaxT set to 9.04D-01 ITU= 1 -1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00260 0.00571 0.00615 0.01261 0.01772 Eigenvalues --- 0.02620 0.02803 0.03938 0.04232 0.05658 Eigenvalues --- 0.06133 0.08391 0.09161 0.09371 0.11936 Eigenvalues --- 0.15251 0.15689 0.15960 0.15998 0.19958 Eigenvalues --- 0.20365 0.22019 0.26340 0.28966 0.29460 Eigenvalues --- 0.30473 0.30869 0.31376 0.31388 0.31471 Eigenvalues --- 0.31822 0.37169 0.37209 0.37230 0.37230 Eigenvalues --- 0.53449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.85184660D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11706 -0.02908 -0.12008 0.01915 0.01296 Iteration 1 RMS(Cart)= 0.00031921 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78150 -0.00002 0.00004 -0.00009 -0.00006 2.78145 R2 2.53512 -0.00002 0.00004 -0.00007 -0.00003 2.53509 R3 2.05064 0.00000 -0.00001 0.00000 -0.00001 2.05064 R4 2.53511 -0.00001 0.00004 -0.00005 -0.00001 2.53509 R5 2.05064 0.00000 -0.00001 0.00000 0.00000 2.05064 R6 2.87447 0.00001 0.00003 0.00003 0.00006 2.87453 R7 2.05137 0.00000 0.00000 0.00001 0.00001 2.05138 R8 2.92988 -0.00007 -0.00012 -0.00022 -0.00034 2.92954 R9 2.08268 0.00000 0.00005 -0.00002 0.00003 2.08271 R10 2.06971 0.00000 -0.00002 0.00003 0.00001 2.06972 R11 2.87446 0.00001 0.00003 0.00004 0.00007 2.87453 R12 2.06971 0.00000 -0.00002 0.00003 0.00001 2.06972 R13 2.08268 0.00000 0.00005 -0.00002 0.00003 2.08271 R14 2.05137 0.00000 0.00000 0.00001 0.00001 2.05138 A1 2.10732 -0.00001 -0.00005 -0.00002 -0.00008 2.10724 A2 2.06402 0.00001 0.00008 0.00000 0.00008 2.06409 A3 2.11170 0.00000 -0.00002 0.00002 0.00000 2.11170 A4 2.10731 -0.00001 -0.00005 -0.00003 -0.00008 2.10723 A5 2.06402 0.00001 0.00008 0.00000 0.00007 2.06410 A6 2.11170 0.00000 -0.00002 0.00003 0.00001 2.11171 A7 2.09976 0.00001 -0.00004 0.00004 0.00001 2.09977 A8 2.11598 0.00000 0.00001 -0.00001 0.00000 2.11598 A9 2.06558 -0.00001 0.00004 -0.00005 -0.00001 2.06557 A10 1.94218 0.00000 -0.00009 -0.00002 -0.00011 1.94206 A11 1.89451 0.00000 -0.00005 -0.00001 -0.00006 1.89445 A12 1.93072 0.00000 0.00003 -0.00001 0.00002 1.93073 A13 1.90718 0.00001 0.00000 0.00001 0.00000 1.90718 A14 1.91502 0.00001 0.00014 0.00008 0.00022 1.91524 A15 1.87266 -0.00001 -0.00002 -0.00004 -0.00006 1.87260 A16 1.94217 0.00000 -0.00009 -0.00001 -0.00010 1.94207 A17 1.91504 0.00001 0.00014 0.00006 0.00019 1.91523 A18 1.90717 0.00001 0.00000 0.00003 0.00002 1.90719 A19 1.93072 0.00000 0.00003 -0.00002 0.00001 1.93073 A20 1.89451 -0.00001 -0.00005 -0.00001 -0.00007 1.89444 A21 1.87266 -0.00001 -0.00002 -0.00004 -0.00006 1.87260 A22 2.09975 0.00001 -0.00004 0.00007 0.00004 2.09979 A23 2.11598 -0.00001 0.00001 -0.00001 0.00000 2.11598 A24 2.06558 -0.00001 0.00003 -0.00004 -0.00001 2.06558 D1 0.25899 0.00000 0.00034 -0.00012 0.00022 0.25920 D2 -2.90114 0.00000 0.00031 -0.00001 0.00030 -2.90084 D3 -2.90116 0.00000 0.00035 -0.00017 0.00018 -2.90099 D4 0.22189 0.00000 0.00032 -0.00006 0.00026 0.22215 D5 0.03119 0.00000 -0.00013 -0.00005 -0.00019 0.03101 D6 3.10598 0.00000 0.00014 0.00026 0.00041 3.10638 D7 -3.09133 0.00000 -0.00014 -0.00001 -0.00015 -3.09148 D8 -0.01655 0.00000 0.00014 0.00031 0.00045 -0.01610 D9 0.03112 0.00000 -0.00012 0.00020 0.00008 0.03120 D10 3.10612 0.00000 0.00017 -0.00017 0.00000 3.10612 D11 -3.09142 0.00000 -0.00010 0.00009 -0.00001 -3.09143 D12 -0.01643 0.00000 0.00020 -0.00029 -0.00009 -0.01651 D13 -0.54696 0.00000 -0.00028 -0.00015 -0.00043 -0.54739 D14 1.55240 0.00000 -0.00037 -0.00017 -0.00054 1.55187 D15 -2.68050 -0.00001 -0.00041 -0.00023 -0.00064 -2.68115 D16 2.65933 0.00000 -0.00056 0.00021 -0.00035 2.65898 D17 -1.52449 0.00000 -0.00066 0.00020 -0.00046 -1.52495 D18 0.52579 -0.00001 -0.00070 0.00013 -0.00056 0.52522 D19 0.76776 0.00000 0.00045 -0.00004 0.00041 0.76817 D20 2.91037 0.00000 0.00053 -0.00004 0.00049 2.91085 D21 -1.32409 0.00000 0.00057 -0.00004 0.00054 -1.32356 D22 -1.32410 0.00000 0.00057 -0.00002 0.00056 -1.32355 D23 0.81850 0.00000 0.00065 -0.00001 0.00064 0.81913 D24 2.86722 0.00000 0.00070 -0.00001 0.00068 2.86791 D25 2.91035 0.00000 0.00052 -0.00002 0.00050 2.91086 D26 -1.23023 0.00000 0.00060 -0.00002 0.00058 -1.22964 D27 0.81850 0.00000 0.00065 -0.00001 0.00063 0.81913 D28 -0.54703 0.00000 -0.00027 0.00009 -0.00018 -0.54720 D29 2.65947 -0.00001 -0.00054 -0.00022 -0.00075 2.65872 D30 -2.68059 -0.00001 -0.00040 0.00004 -0.00036 -2.68095 D31 0.52591 -0.00001 -0.00067 -0.00027 -0.00094 0.52497 D32 1.55232 0.00000 -0.00036 0.00011 -0.00025 1.55207 D33 -1.52437 0.00000 -0.00063 -0.00020 -0.00083 -1.52520 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001048 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-3.330782D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4719 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3415 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0852 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3415 -DE/DX = 0.0 ! ! R5 R(2,11) 1.0852 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5211 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0855 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5504 -DE/DX = -0.0001 ! ! R9 R(4,7) 1.1021 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0952 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5211 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0952 -DE/DX = 0.0 ! ! R13 R(5,10) 1.1021 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7403 -DE/DX = 0.0 ! ! A2 A(2,1,14) 118.2596 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.9915 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7402 -DE/DX = 0.0 ! ! A5 A(1,2,11) 118.2598 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.9913 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3073 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.2369 -DE/DX = 0.0 ! ! A9 A(4,3,12) 118.3492 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.2785 -DE/DX = 0.0 ! ! A11 A(3,4,7) 108.5474 -DE/DX = 0.0 ! ! A12 A(3,4,8) 110.622 -DE/DX = 0.0 ! ! A13 A(5,4,7) 109.2734 -DE/DX = 0.0 ! ! A14 A(5,4,8) 109.7228 -DE/DX = 0.0 ! ! A15 A(7,4,8) 107.2957 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.2784 -DE/DX = 0.0 ! ! A17 A(4,5,9) 109.7235 -DE/DX = 0.0 ! ! A18 A(4,5,10) 109.2726 -DE/DX = 0.0 ! ! A19 A(6,5,9) 110.6223 -DE/DX = 0.0 ! ! A20 A(6,5,10) 108.5473 -DE/DX = 0.0 ! ! A21 A(9,5,10) 107.2958 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.3067 -DE/DX = 0.0 ! ! A23 A(1,6,13) 121.2369 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.3491 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 14.839 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -166.2231 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -166.2244 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 12.7136 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.7873 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 177.9593 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -177.1201 -DE/DX = 0.0 ! ! D8 D(14,1,6,13) -0.9481 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.7832 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 177.9676 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) -177.1256 -DE/DX = 0.0 ! ! D12 D(11,2,3,12) -0.9412 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -31.3386 -DE/DX = 0.0 ! ! D14 D(2,3,4,7) 88.9461 -DE/DX = 0.0 ! ! D15 D(2,3,4,8) -153.5815 -DE/DX = 0.0 ! ! D16 D(12,3,4,5) 152.3683 -DE/DX = 0.0 ! ! D17 D(12,3,4,7) -87.347 -DE/DX = 0.0 ! ! D18 D(12,3,4,8) 30.1254 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 43.9896 -DE/DX = 0.0 ! ! D20 D(3,4,5,9) 166.7517 -DE/DX = 0.0 ! ! D21 D(3,4,5,10) -75.8649 -DE/DX = 0.0 ! ! D22 D(7,4,5,6) -75.8656 -DE/DX = 0.0 ! ! D23 D(7,4,5,9) 46.8965 -DE/DX = 0.0 ! ! D24 D(7,4,5,10) 164.2799 -DE/DX = 0.0 ! ! D25 D(8,4,5,6) 166.751 -DE/DX = 0.0 ! ! D26 D(8,4,5,9) -70.4869 -DE/DX = 0.0 ! ! D27 D(8,4,5,10) 46.8965 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -31.3425 -DE/DX = 0.0 ! ! D29 D(4,5,6,13) 152.3764 -DE/DX = 0.0 ! ! D30 D(9,5,6,1) -153.5864 -DE/DX = 0.0 ! ! D31 D(9,5,6,13) 30.1325 -DE/DX = 0.0 ! ! D32 D(10,5,6,1) 88.9412 -DE/DX = 0.0 ! ! D33 D(10,5,6,13) -87.3399 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.161961 -1.421204 0.328073 2 6 0 -0.849925 -1.112437 -0.263314 3 6 0 -0.170491 -0.017304 0.109154 4 6 0 -0.729296 0.904756 1.182136 5 6 0 -2.279560 0.915974 1.162763 6 6 0 -2.839973 -0.490539 1.016449 7 1 0 -0.380335 0.550168 2.165568 8 1 0 -0.350623 1.923970 1.050343 9 1 0 -2.657212 1.388652 2.075733 10 1 0 -2.628333 1.522640 0.311319 11 1 0 -0.440506 -1.802398 -0.993990 12 1 0 0.812025 0.201036 -0.297524 13 1 0 -3.822538 -0.699311 1.428001 14 1 0 -2.572571 -2.414301 0.177364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471909 0.000000 3 C 2.446388 1.341521 0.000000 4 C 2.862174 2.484542 1.521102 0.000000 5 C 2.484539 2.862168 2.535601 1.550425 0.000000 6 C 1.341528 2.446394 2.858893 2.535597 1.521101 7 H 3.230617 2.980644 2.143571 1.102109 2.178643 8 H 3.872054 3.345858 2.164909 1.095244 2.179333 9 H 3.345874 3.872063 3.468130 2.179341 1.095244 10 H 2.980604 3.230569 2.907454 2.178634 1.102108 11 H 2.203762 1.085153 2.115749 3.485342 3.927244 12 H 3.444942 2.118598 1.085539 2.249508 3.493060 13 H 2.118604 3.444945 3.942326 3.493082 2.249506 14 H 1.085153 2.203760 3.394148 3.927260 3.485340 6 7 8 9 10 6 C 0.000000 7 H 2.907466 0.000000 8 H 3.468121 1.769729 0.000000 9 H 2.164911 2.428023 2.580377 0.000000 10 H 2.143569 3.072041 2.428000 1.769729 0.000000 11 H 3.394154 3.939669 4.251258 4.951745 4.188830 12 H 3.942319 2.758701 2.477296 4.367881 3.735424 13 H 1.085539 3.735500 4.367885 2.477323 2.758653 14 H 2.115757 4.188906 4.951742 4.251284 3.939614 11 12 13 14 11 H 0.000000 12 H 2.463259 0.000000 13 H 4.303601 5.026652 0.000000 14 H 2.508426 4.303603 2.463270 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 1.259329 -0.727640 0.109845 2 6 0 1.259246 0.727782 -0.109844 3 6 0 0.115833 1.427976 -0.064944 4 6 0 -1.198377 0.732047 0.254875 5 6 0 -1.198289 -0.732181 -0.254882 6 6 0 0.115987 -1.427963 0.064985 7 1 0 -1.340673 0.736758 1.347749 8 1 0 -2.040416 1.276673 -0.185481 9 1 0 -2.040287 -1.276906 0.185428 10 1 0 -1.340534 -0.736894 -1.347762 11 1 0 2.209151 1.220070 -0.291198 12 1 0 0.110396 2.505878 -0.193370 13 1 0 0.110687 -2.505881 0.193279 14 1 0 2.209300 -1.219823 0.291145 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0298653 5.0239917 2.6709150 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.12200 -10.12150 -10.11996 -10.11985 -10.11757 Alpha occ. eigenvalues -- -10.11639 -0.83570 -0.73952 -0.73807 -0.61770 Alpha occ. eigenvalues -- -0.58616 -0.50740 -0.48543 -0.44014 -0.42395 Alpha occ. eigenvalues -- -0.41648 -0.38961 -0.36723 -0.33179 -0.31490 Alpha occ. eigenvalues -- -0.30338 -0.20872 Alpha virt. eigenvalues -- -0.01496 0.09405 0.11598 0.15739 0.16302 Alpha virt. eigenvalues -- 0.17792 0.18649 0.19793 0.21443 0.23563 Alpha virt. eigenvalues -- 0.24503 0.26308 0.28797 0.36956 0.44801 Alpha virt. eigenvalues -- 0.52150 0.67096 0.68482 0.71890 0.72969 Alpha virt. eigenvalues -- 0.75378 0.76914 0.78566 0.78630 0.82730 Alpha virt. eigenvalues -- 0.83786 0.84409 0.89920 0.91118 0.92419 Alpha virt. eigenvalues -- 1.00407 1.01472 1.02598 1.06950 1.07482 Alpha virt. eigenvalues -- 1.11386 1.12681 1.12906 1.25119 1.31121 Alpha virt. eigenvalues -- 1.40651 1.46068 1.47145 1.56162 1.77541 Alpha virt. eigenvalues -- 1.98012 2.02785 2.32281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.148477 0.370003 -0.084723 -0.014140 -0.080543 0.539100 2 C 0.370003 5.148478 0.539101 -0.080542 -0.014141 -0.084723 3 C -0.084723 0.539101 5.211751 0.304976 -0.063187 -0.017382 4 C -0.014140 -0.080542 0.304976 5.367553 0.287007 -0.063189 5 C -0.080543 -0.014141 -0.063187 0.287007 5.367556 0.304976 6 C 0.539100 -0.084723 -0.017382 -0.063189 0.304976 5.211754 7 H 0.002491 -0.002413 -0.052041 0.359721 -0.043671 0.003381 8 H -0.000113 0.003895 -0.038036 0.369807 -0.037051 0.003855 9 H 0.003895 -0.000113 0.003855 -0.037050 0.369806 -0.038036 10 H -0.002414 0.002491 0.003381 -0.043672 0.359721 -0.052041 11 H -0.038853 0.388018 -0.042703 0.003570 0.000007 0.003349 12 H 0.003779 -0.042268 0.389553 -0.040411 0.002731 -0.000124 13 H -0.042267 0.003779 -0.000124 0.002731 -0.040412 0.389553 14 H 0.388017 -0.038854 0.003349 0.000007 0.003570 -0.042703 7 8 9 10 11 12 1 C 0.002491 -0.000113 0.003895 -0.002414 -0.038853 0.003779 2 C -0.002413 0.003895 -0.000113 0.002491 0.388018 -0.042268 3 C -0.052041 -0.038036 0.003855 0.003381 -0.042703 0.389553 4 C 0.359721 0.369807 -0.037050 -0.043672 0.003570 -0.040411 5 C -0.043671 -0.037051 0.369806 0.359721 0.000007 0.002731 6 C 0.003381 0.003855 -0.038036 -0.052041 0.003349 -0.000124 7 H 0.550838 -0.028393 -0.004145 0.004341 -0.000071 0.001372 8 H -0.028393 0.538191 -0.000513 -0.004146 -0.000053 -0.003015 9 H -0.004145 -0.000513 0.538190 -0.028394 0.000001 -0.000044 10 H 0.004341 -0.004146 -0.028394 0.550840 -0.000003 0.000014 11 H -0.000071 -0.000053 0.000001 -0.000003 0.513104 -0.004381 12 H 0.001372 -0.003015 -0.000044 0.000014 -0.004381 0.510768 13 H 0.000014 -0.000044 -0.003015 0.001372 -0.000055 0.000002 14 H -0.000003 0.000001 -0.000053 -0.000071 -0.002505 -0.000055 13 14 1 C -0.042267 0.388017 2 C 0.003779 -0.038854 3 C -0.000124 0.003349 4 C 0.002731 0.000007 5 C -0.040412 0.003570 6 C 0.389553 -0.042703 7 H 0.000014 -0.000003 8 H -0.000044 0.000001 9 H -0.003015 -0.000053 10 H 0.001372 -0.000071 11 H -0.000055 -0.002505 12 H 0.000002 -0.000055 13 H 0.510769 -0.004381 14 H -0.004381 0.513105 Mulliken atomic charges: 1 1 C -0.192707 2 C -0.192710 3 C -0.157770 4 C -0.416367 5 C -0.416369 6 C -0.157772 7 H 0.208579 8 H 0.195616 9 H 0.195616 10 H 0.208580 11 H 0.180575 12 H 0.182077 13 H 0.182077 14 H 0.180575 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012132 2 C -0.012135 3 C 0.024307 4 C -0.012172 5 C -0.012174 6 C 0.024305 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 509.4817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4064 Y= 0.0000 Z= -0.0002 Tot= 0.4064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1462 YY= -34.4365 ZZ= -39.4021 XY= 0.0000 XZ= -0.0001 YZ= -0.5517 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8488 YY= 1.5584 ZZ= -3.4072 XY= 0.0000 XZ= -0.0001 YZ= -0.5517 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9872 YYY= -0.0003 ZZZ= -0.0003 XYY= -0.1827 XXY= 0.0002 XXZ= -0.0002 XZZ= -3.1572 YZZ= 0.0000 YYZ= -0.0009 XYZ= -0.9771 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -299.2783 YYYY= -288.8532 ZZZZ= -60.9221 XXXY= 0.0002 XXXZ= 0.0001 YYYX= -0.0007 YYYZ= -5.5707 ZZZX= -0.0003 ZZZY= 1.9844 XXYY= -100.1098 XXZZ= -65.3140 YYZZ= -67.6364 XXYZ= -3.7370 YYXZ= -0.0003 ZZXY= 0.0001 N-N= 2.182330647707D+02 E-N=-9.733694290649D+02 KE= 2.300630912430D+02 1|1|UNPC-CHWS-139|FOpt|RB3LYP|3-21G|C6H8|HL1910|20-Mar-2013|0||# opt f req b3lyp/3-21g geom=connectivity||CDopt||0,1|C,-2.1619611844,-1.42120 36202,0.3280731975|C,-0.8499246775,-1.1124374576,-0.2633143122|C,-0.17 04908428,-0.0173043792,0.1091540047|C,-0.7292962732,0.9047561256,1.182 1364117|C,-2.2795596363,0.9159737367,1.1627627471|C,-2.839972515,-0.49 05387352,1.0164486613|H,-0.380335094,0.5501680827,2.1655675572|H,-0.35 06232769,1.9239701353,1.0503425608|H,-2.6572122479,1.3886515441,2.0757 326575|H,-2.6283332774,1.5226398198,0.3113194643|H,-0.4405056354,-1.80 23981399,-0.9939895884|H,0.8120247194,0.2010360357,-0.2975235114|H,-3. 8225377757,-0.6993112205,1.4280006733|H,-2.572571443,-2.4143012373,0.1 773639067||Version=EM64W-G09RevC.01|State=1-A|HF=-232.1457034|RMSD=6.0 24e-009|RMSF=2.281e-005|Dipole=0.0000754,0.1416775,0.0741235|Quadrupol e=0.5466729,0.6645077,-1.2111806,0.6651752,-1.2690751,1.3549248|PG=C01 [X(C6H8)]||@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. 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 5 minutes 27.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 20 21:32:43 2013. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=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: E:\3rdyearcomplab\Module3\MA\CD\cdopt.chk ----- CDopt ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1619611844,-1.4212036202,0.3280731975 C,0,-0.8499246775,-1.1124374576,-0.2633143122 C,0,-0.1704908428,-0.0173043792,0.1091540047 C,0,-0.7292962732,0.9047561256,1.1821364117 C,0,-2.2795596363,0.9159737367,1.1627627471 C,0,-2.839972515,-0.4905387352,1.0164486613 H,0,-0.380335094,0.5501680827,2.1655675572 H,0,-0.3506232769,1.9239701353,1.0503425608 H,0,-2.6572122479,1.3886515441,2.0757326575 H,0,-2.6283332774,1.5226398198,0.3113194643 H,0,-0.4405056354,-1.8023981399,-0.9939895884 H,0,0.8120247194,0.2010360357,-0.2975235114 H,0,-3.8225377757,-0.6993112205,1.4280006733 H,0,-2.572571443,-2.4143012373,0.1773639067 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4719 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3415 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0852 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3415 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.0852 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5211 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0855 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5504 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.1021 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0952 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5211 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0952 calculate D2E/DX2 analytically ! ! R13 R(5,10) 1.1021 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0855 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7403 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 118.2596 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 120.9915 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7402 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 118.2598 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.9913 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.3073 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 121.2369 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 118.3492 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.2785 calculate D2E/DX2 analytically ! ! A11 A(3,4,7) 108.5474 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 110.622 calculate D2E/DX2 analytically ! ! A13 A(5,4,7) 109.2734 calculate D2E/DX2 analytically ! ! A14 A(5,4,8) 109.7228 calculate D2E/DX2 analytically ! ! A15 A(7,4,8) 107.2957 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.2784 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 109.7235 calculate D2E/DX2 analytically ! ! A18 A(4,5,10) 109.2726 calculate D2E/DX2 analytically ! ! A19 A(6,5,9) 110.6223 calculate D2E/DX2 analytically ! ! A20 A(6,5,10) 108.5473 calculate D2E/DX2 analytically ! ! A21 A(9,5,10) 107.2958 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.3067 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 121.2369 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 118.3491 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 14.839 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -166.2231 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -166.2244 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) 12.7136 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.7873 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 177.9593 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) -177.1201 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,13) -0.9481 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.7832 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 177.9676 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) -177.1256 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,12) -0.9412 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -31.3386 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,7) 88.9461 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,8) -153.5815 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,5) 152.3683 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,7) -87.347 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,8) 30.1254 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 43.9896 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,9) 166.7517 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,10) -75.8649 calculate D2E/DX2 analytically ! ! D22 D(7,4,5,6) -75.8656 calculate D2E/DX2 analytically ! ! D23 D(7,4,5,9) 46.8965 calculate D2E/DX2 analytically ! ! D24 D(7,4,5,10) 164.2799 calculate D2E/DX2 analytically ! ! D25 D(8,4,5,6) 166.751 calculate D2E/DX2 analytically ! ! D26 D(8,4,5,9) -70.4869 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,10) 46.8965 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -31.3425 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,13) 152.3764 calculate D2E/DX2 analytically ! ! D30 D(9,5,6,1) -153.5864 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,13) 30.1325 calculate D2E/DX2 analytically ! ! D32 D(10,5,6,1) 88.9412 calculate D2E/DX2 analytically ! ! D33 D(10,5,6,13) -87.3399 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 -2.161961 -1.421204 0.328073 2 6 0 -0.849925 -1.112437 -0.263314 3 6 0 -0.170491 -0.017304 0.109154 4 6 0 -0.729296 0.904756 1.182136 5 6 0 -2.279560 0.915974 1.162763 6 6 0 -2.839973 -0.490539 1.016449 7 1 0 -0.380335 0.550168 2.165568 8 1 0 -0.350623 1.923970 1.050343 9 1 0 -2.657212 1.388652 2.075733 10 1 0 -2.628333 1.522640 0.311319 11 1 0 -0.440506 -1.802398 -0.993990 12 1 0 0.812025 0.201036 -0.297524 13 1 0 -3.822538 -0.699311 1.428001 14 1 0 -2.572571 -2.414301 0.177364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471909 0.000000 3 C 2.446388 1.341521 0.000000 4 C 2.862174 2.484542 1.521102 0.000000 5 C 2.484539 2.862168 2.535601 1.550425 0.000000 6 C 1.341528 2.446394 2.858893 2.535597 1.521101 7 H 3.230617 2.980644 2.143571 1.102109 2.178643 8 H 3.872054 3.345858 2.164909 1.095244 2.179333 9 H 3.345874 3.872063 3.468130 2.179341 1.095244 10 H 2.980604 3.230569 2.907454 2.178634 1.102108 11 H 2.203762 1.085153 2.115749 3.485342 3.927244 12 H 3.444942 2.118598 1.085539 2.249508 3.493060 13 H 2.118604 3.444945 3.942326 3.493082 2.249506 14 H 1.085153 2.203760 3.394148 3.927260 3.485340 6 7 8 9 10 6 C 0.000000 7 H 2.907466 0.000000 8 H 3.468121 1.769729 0.000000 9 H 2.164911 2.428023 2.580377 0.000000 10 H 2.143569 3.072041 2.428000 1.769729 0.000000 11 H 3.394154 3.939669 4.251258 4.951745 4.188830 12 H 3.942319 2.758701 2.477296 4.367881 3.735424 13 H 1.085539 3.735500 4.367885 2.477323 2.758653 14 H 2.115757 4.188906 4.951742 4.251284 3.939614 11 12 13 14 11 H 0.000000 12 H 2.463259 0.000000 13 H 4.303601 5.026652 0.000000 14 H 2.508426 4.303603 2.463270 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 1.259329 -0.727640 0.109845 2 6 0 1.259246 0.727782 -0.109844 3 6 0 0.115833 1.427976 -0.064944 4 6 0 -1.198377 0.732047 0.254875 5 6 0 -1.198289 -0.732181 -0.254882 6 6 0 0.115987 -1.427963 0.064985 7 1 0 -1.340673 0.736758 1.347749 8 1 0 -2.040416 1.276673 -0.185481 9 1 0 -2.040287 -1.276906 0.185428 10 1 0 -1.340534 -0.736894 -1.347762 11 1 0 2.209151 1.220070 -0.291198 12 1 0 0.110396 2.505878 -0.193370 13 1 0 0.110687 -2.505881 0.193279 14 1 0 2.209300 -1.219823 0.291145 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0298653 5.0239917 2.6709150 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2330647707 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Initial guess read from the checkpoint file: E:\3rdyearcomplab\Module3\MA\CD\cdopt.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4127353. SCF Done: E(RB3LYP) = -232.145703365 A.U. after 1 cycles Convg = 0.5755D-08 -V/T = 2.0091 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 70 NOA= 22 NOB= 22 NVA= 48 NVB= 48 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=3892729. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5. 42 vectors produced by pass 0 Test12= 2.35D-15 2.22D-09 XBig12= 7.17D+01 6.54D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.35D-15 2.22D-09 XBig12= 9.03D+00 9.55D-01. 42 vectors produced by pass 2 Test12= 2.35D-15 2.22D-09 XBig12= 5.42D-02 5.23D-02. 42 vectors produced by pass 3 Test12= 2.35D-15 2.22D-09 XBig12= 1.01D-04 1.88D-03. 42 vectors produced by pass 4 Test12= 2.35D-15 2.22D-09 XBig12= 7.48D-08 6.12D-05. 13 vectors produced by pass 5 Test12= 2.35D-15 2.22D-09 XBig12= 3.56D-11 1.06D-06. 2 vectors produced by pass 6 Test12= 2.35D-15 2.22D-09 XBig12= 1.87D-14 2.45D-08. Inverted reduced A of dimension 225 with in-core refinement. Isotropic polarizability for W= 0.000000 53.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.12200 -10.12150 -10.11996 -10.11985 -10.11757 Alpha occ. eigenvalues -- -10.11639 -0.83570 -0.73952 -0.73807 -0.61770 Alpha occ. eigenvalues -- -0.58616 -0.50740 -0.48543 -0.44014 -0.42395 Alpha occ. eigenvalues -- -0.41648 -0.38961 -0.36723 -0.33179 -0.31490 Alpha occ. eigenvalues -- -0.30338 -0.20872 Alpha virt. eigenvalues -- -0.01496 0.09405 0.11598 0.15739 0.16302 Alpha virt. eigenvalues -- 0.17792 0.18649 0.19793 0.21443 0.23563 Alpha virt. eigenvalues -- 0.24503 0.26308 0.28797 0.36956 0.44801 Alpha virt. eigenvalues -- 0.52150 0.67096 0.68482 0.71890 0.72969 Alpha virt. eigenvalues -- 0.75378 0.76914 0.78566 0.78630 0.82730 Alpha virt. eigenvalues -- 0.83786 0.84409 0.89920 0.91118 0.92419 Alpha virt. eigenvalues -- 1.00407 1.01472 1.02598 1.06950 1.07482 Alpha virt. eigenvalues -- 1.11386 1.12681 1.12906 1.25119 1.31121 Alpha virt. eigenvalues -- 1.40651 1.46068 1.47145 1.56162 1.77541 Alpha virt. eigenvalues -- 1.98012 2.02785 2.32281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.148476 0.370003 -0.084723 -0.014140 -0.080543 0.539100 2 C 0.370003 5.148478 0.539101 -0.080542 -0.014141 -0.084723 3 C -0.084723 0.539101 5.211751 0.304976 -0.063187 -0.017382 4 C -0.014140 -0.080542 0.304976 5.367553 0.287007 -0.063189 5 C -0.080543 -0.014141 -0.063187 0.287007 5.367556 0.304976 6 C 0.539100 -0.084723 -0.017382 -0.063189 0.304976 5.211755 7 H 0.002491 -0.002413 -0.052041 0.359721 -0.043671 0.003381 8 H -0.000113 0.003895 -0.038036 0.369807 -0.037051 0.003855 9 H 0.003895 -0.000113 0.003855 -0.037050 0.369806 -0.038036 10 H -0.002414 0.002491 0.003381 -0.043672 0.359721 -0.052041 11 H -0.038853 0.388018 -0.042703 0.003570 0.000007 0.003349 12 H 0.003779 -0.042268 0.389553 -0.040411 0.002731 -0.000124 13 H -0.042267 0.003779 -0.000124 0.002731 -0.040412 0.389553 14 H 0.388017 -0.038854 0.003349 0.000007 0.003570 -0.042703 7 8 9 10 11 12 1 C 0.002491 -0.000113 0.003895 -0.002414 -0.038853 0.003779 2 C -0.002413 0.003895 -0.000113 0.002491 0.388018 -0.042268 3 C -0.052041 -0.038036 0.003855 0.003381 -0.042703 0.389553 4 C 0.359721 0.369807 -0.037050 -0.043672 0.003570 -0.040411 5 C -0.043671 -0.037051 0.369806 0.359721 0.000007 0.002731 6 C 0.003381 0.003855 -0.038036 -0.052041 0.003349 -0.000124 7 H 0.550838 -0.028393 -0.004145 0.004341 -0.000071 0.001372 8 H -0.028393 0.538191 -0.000513 -0.004146 -0.000053 -0.003015 9 H -0.004145 -0.000513 0.538190 -0.028394 0.000001 -0.000044 10 H 0.004341 -0.004146 -0.028394 0.550840 -0.000003 0.000014 11 H -0.000071 -0.000053 0.000001 -0.000003 0.513104 -0.004381 12 H 0.001372 -0.003015 -0.000044 0.000014 -0.004381 0.510768 13 H 0.000014 -0.000044 -0.003015 0.001372 -0.000055 0.000002 14 H -0.000003 0.000001 -0.000053 -0.000071 -0.002505 -0.000055 13 14 1 C -0.042267 0.388017 2 C 0.003779 -0.038854 3 C -0.000124 0.003349 4 C 0.002731 0.000007 5 C -0.040412 0.003570 6 C 0.389553 -0.042703 7 H 0.000014 -0.000003 8 H -0.000044 0.000001 9 H -0.003015 -0.000053 10 H 0.001372 -0.000071 11 H -0.000055 -0.002505 12 H 0.000002 -0.000055 13 H 0.510769 -0.004381 14 H -0.004381 0.513106 Mulliken atomic charges: 1 1 C -0.192706 2 C -0.192709 3 C -0.157771 4 C -0.416367 5 C -0.416369 6 C -0.157772 7 H 0.208579 8 H 0.195616 9 H 0.195616 10 H 0.208580 11 H 0.180575 12 H 0.182077 13 H 0.182077 14 H 0.180575 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012131 2 C -0.012134 3 C 0.024307 4 C -0.012172 5 C -0.012174 6 C 0.024304 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.025937 2 C -0.025936 3 C -0.045142 4 C 0.059406 5 C 0.059406 6 C -0.045141 7 H -0.019312 8 H -0.009344 9 H -0.009344 10 H -0.019314 11 H 0.023087 12 H 0.017243 13 H 0.017242 14 H 0.023086 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002851 2 C -0.002848 3 C -0.027900 4 C 0.030750 5 C 0.030748 6 C -0.027898 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 509.4817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4064 Y= 0.0000 Z= -0.0002 Tot= 0.4064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1462 YY= -34.4365 ZZ= -39.4021 XY= 0.0000 XZ= -0.0001 YZ= -0.5517 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8488 YY= 1.5584 ZZ= -3.4072 XY= 0.0000 XZ= -0.0001 YZ= -0.5517 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9872 YYY= -0.0003 ZZZ= -0.0003 XYY= -0.1827 XXY= 0.0002 XXZ= -0.0002 XZZ= -3.1572 YZZ= 0.0000 YYZ= -0.0009 XYZ= -0.9771 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -299.2783 YYYY= -288.8532 ZZZZ= -60.9221 XXXY= 0.0002 XXXZ= 0.0001 YYYX= -0.0007 YYYZ= -5.5707 ZZZX= -0.0003 ZZZY= 1.9844 XXYY= -100.1098 XXZZ= -65.3140 YYZZ= -67.6364 XXYZ= -3.7370 YYXZ= -0.0003 ZZXY= 0.0001 N-N= 2.182330647707D+02 E-N=-9.733694288172D+02 KE= 2.300630911716D+02 Exact polarizability: 65.492 0.000 65.247 0.000 -1.797 30.709 Approx polarizability: 99.854 0.000 99.275 -0.001 -2.941 41.946 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 --- -0.0009 -0.0007 -0.0007 18.5409 23.2263 24.7068 Low frequencies --- 186.8261 298.2129 488.1208 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 -- 186.8241 298.1979 488.1197 Red. masses -- 1.7913 2.2061 2.6202 Frc consts -- 0.0368 0.1156 0.3678 IR Inten -- 0.4131 1.0770 8.2984 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 -0.10 0.10 -0.04 2 6 -0.02 -0.01 -0.09 0.02 0.03 0.13 0.10 0.10 -0.04 3 6 -0.03 -0.01 -0.05 0.00 0.00 -0.18 0.09 0.05 0.05 4 6 0.04 -0.06 0.14 0.05 -0.01 0.04 0.13 -0.13 -0.07 5 6 0.04 0.06 -0.14 -0.05 -0.01 0.04 -0.13 -0.13 -0.07 6 6 -0.03 0.01 0.05 0.00 0.00 -0.18 -0.09 0.05 0.05 7 1 0.29 -0.29 0.17 0.34 -0.07 0.08 0.31 -0.33 -0.04 8 1 -0.07 0.00 0.41 -0.06 0.00 0.29 0.08 0.00 0.20 9 1 -0.07 0.00 -0.41 0.06 0.00 0.29 -0.08 0.00 0.20 10 1 0.29 0.29 -0.17 -0.34 -0.08 0.08 -0.31 -0.33 -0.04 11 1 -0.04 -0.04 -0.24 0.04 -0.01 0.13 0.16 0.06 0.16 12 1 -0.06 -0.03 -0.17 -0.05 -0.04 -0.46 -0.02 0.08 0.34 13 1 -0.06 0.03 0.17 0.05 -0.04 -0.46 0.02 0.08 0.34 14 1 -0.04 0.04 0.24 -0.04 -0.01 0.13 -0.16 0.06 0.16 4 5 6 A A A Frequencies -- 525.7072 583.1297 684.1500 Red. masses -- 2.1571 5.2462 1.3042 Frc consts -- 0.3512 1.0510 0.3597 IR Inten -- 0.2675 0.2151 79.0126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.17 -0.21 -0.03 0.02 -0.05 0.04 0.02 2 6 -0.01 -0.02 -0.17 -0.21 0.03 -0.02 0.05 0.04 0.02 3 6 0.04 0.01 0.15 -0.01 0.33 -0.01 0.05 0.01 0.06 4 6 -0.01 0.02 0.01 0.19 0.07 -0.03 0.02 -0.04 0.00 5 6 -0.01 -0.02 -0.01 0.19 -0.07 0.03 -0.02 -0.04 0.00 6 6 0.04 -0.01 -0.15 -0.01 -0.33 0.01 -0.05 0.01 0.06 7 1 -0.30 0.07 -0.03 0.21 0.07 -0.03 -0.18 -0.03 -0.03 8 1 0.13 0.04 -0.23 0.01 -0.19 -0.01 0.12 -0.01 -0.15 9 1 0.13 -0.04 0.23 0.01 0.19 0.01 -0.12 -0.01 -0.15 10 1 -0.30 -0.07 0.03 0.21 -0.07 0.03 0.18 -0.03 -0.03 11 1 -0.04 -0.09 -0.52 -0.06 -0.20 0.10 0.02 -0.07 -0.44 12 1 0.02 0.00 0.00 0.08 0.35 0.20 -0.10 -0.05 -0.45 13 1 0.02 0.00 0.00 0.08 -0.35 -0.20 0.10 -0.05 -0.45 14 1 -0.04 0.09 0.52 -0.06 0.20 -0.10 -0.02 -0.07 -0.44 7 8 9 A A A Frequencies -- 773.1081 787.4634 842.7437 Red. masses -- 1.6826 1.5430 3.3345 Frc consts -- 0.5925 0.5638 1.3953 IR Inten -- 8.8158 1.2178 1.3165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 -0.02 -0.01 0.04 0.12 -0.08 0.01 -0.05 2 6 0.09 0.06 -0.02 -0.01 -0.04 -0.12 -0.08 -0.01 0.05 3 6 0.03 -0.04 -0.08 -0.02 -0.06 -0.03 -0.10 -0.12 0.04 4 6 0.00 -0.04 0.09 0.01 -0.02 -0.03 0.20 -0.15 -0.06 5 6 0.00 -0.04 0.09 0.01 0.02 0.03 0.20 0.15 0.06 6 6 -0.03 -0.04 -0.08 -0.02 0.06 0.03 -0.10 0.12 -0.04 7 1 -0.24 0.40 0.05 0.09 -0.01 -0.02 -0.06 -0.03 -0.09 8 1 0.13 -0.17 -0.33 -0.01 -0.02 0.02 0.24 -0.28 -0.29 9 1 -0.13 -0.17 -0.33 -0.01 0.02 -0.02 0.24 0.28 0.29 10 1 0.24 0.40 0.05 0.09 0.01 0.02 -0.06 0.03 0.09 11 1 0.14 0.05 0.22 0.02 0.03 0.27 -0.15 0.05 -0.10 12 1 -0.06 -0.01 0.14 0.06 0.01 0.62 -0.30 -0.15 -0.13 13 1 0.06 -0.01 0.14 0.06 -0.01 -0.62 -0.30 0.15 0.13 14 1 -0.14 0.05 0.22 0.02 -0.03 -0.27 -0.15 -0.05 0.10 10 11 12 A A A Frequencies -- 921.4253 950.6410 994.1777 Red. masses -- 2.5558 3.1068 1.3363 Frc consts -- 1.2785 1.6542 0.7782 IR Inten -- 6.3126 0.7552 2.0643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.01 -0.13 0.23 -0.07 -0.03 0.01 -0.08 2 6 0.04 -0.05 -0.01 -0.13 -0.23 0.07 0.03 0.01 -0.08 3 6 0.09 0.16 -0.03 0.05 -0.09 0.01 0.01 -0.03 0.07 4 6 -0.17 -0.06 0.03 0.03 0.10 0.04 -0.03 0.02 0.00 5 6 0.17 -0.06 0.03 0.03 -0.10 -0.04 0.03 0.02 0.00 6 6 -0.09 0.16 -0.03 0.05 0.09 -0.01 -0.01 -0.03 0.07 7 1 -0.09 -0.17 0.04 0.05 0.10 0.04 -0.02 -0.09 0.00 8 1 -0.35 -0.31 0.07 0.09 0.16 0.03 -0.03 0.07 0.05 9 1 0.35 -0.31 0.07 0.09 -0.16 -0.03 0.03 0.07 0.05 10 1 0.09 -0.17 0.04 0.05 -0.10 -0.04 0.02 -0.09 0.00 11 1 0.16 -0.24 0.04 -0.06 -0.37 0.06 0.08 0.11 0.50 12 1 0.24 0.16 -0.03 0.42 -0.12 -0.14 -0.06 -0.09 -0.43 13 1 -0.24 0.16 -0.03 0.42 0.12 0.14 0.06 -0.09 -0.43 14 1 -0.16 -0.24 0.04 -0.06 0.37 -0.06 -0.08 0.11 0.50 13 14 15 A A A Frequencies -- 1008.1839 1033.8638 1057.4492 Red. masses -- 1.2587 3.2548 2.2301 Frc consts -- 0.7538 2.0497 1.4692 IR Inten -- 0.0039 2.4192 0.1299 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 0.00 -0.05 0.00 2 6 -0.01 -0.02 -0.08 -0.17 -0.09 -0.02 0.00 0.05 0.00 3 6 0.02 0.02 0.05 0.01 0.17 0.01 -0.04 -0.02 -0.09 4 6 0.00 -0.03 0.02 0.16 -0.09 0.02 0.05 0.07 0.19 5 6 0.00 0.03 -0.02 -0.16 -0.09 0.02 0.05 -0.07 -0.19 6 6 0.02 -0.02 -0.05 -0.01 0.17 0.01 -0.04 0.02 0.09 7 1 -0.10 -0.04 0.01 -0.10 0.19 -0.02 -0.39 0.22 0.12 8 1 0.03 -0.04 -0.05 0.24 -0.17 -0.25 0.30 0.10 -0.27 9 1 0.03 0.04 0.05 -0.24 -0.17 -0.25 0.30 -0.10 0.27 10 1 -0.10 0.04 -0.01 0.10 0.19 -0.02 -0.39 -0.22 -0.12 11 1 0.08 0.04 0.56 -0.13 -0.04 0.32 -0.03 0.14 0.10 12 1 -0.05 -0.03 -0.38 0.01 0.14 -0.24 -0.06 0.02 0.15 13 1 -0.05 0.03 0.38 -0.01 0.14 -0.24 -0.06 -0.02 -0.15 14 1 0.08 -0.04 -0.56 0.13 -0.04 0.32 -0.03 -0.14 -0.10 16 17 18 A A A Frequencies -- 1071.0034 1216.6993 1238.8267 Red. masses -- 2.0214 1.0269 1.1205 Frc consts -- 1.3661 0.8957 1.0132 IR Inten -- 1.7313 0.0704 1.4989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.03 0.00 0.00 0.00 -0.02 -0.02 0.00 2 6 -0.01 0.06 -0.03 0.00 0.00 0.00 0.02 -0.02 0.00 3 6 -0.06 -0.06 0.07 -0.01 -0.01 0.01 -0.02 0.01 0.04 4 6 0.06 0.16 -0.04 0.01 0.02 0.01 -0.01 0.00 -0.04 5 6 0.06 -0.16 0.04 0.01 -0.02 -0.01 0.01 0.00 -0.04 6 6 -0.06 0.06 -0.07 -0.01 0.01 -0.01 0.02 0.01 0.04 7 1 0.34 0.18 0.01 -0.06 -0.05 0.00 0.30 0.39 0.00 8 1 0.03 0.30 0.19 -0.20 -0.36 -0.04 -0.15 -0.14 0.05 9 1 0.03 -0.30 -0.19 -0.20 0.36 0.04 0.15 -0.15 0.05 10 1 0.34 -0.18 -0.01 -0.06 0.05 0.00 -0.30 0.39 0.00 11 1 -0.14 0.34 0.06 -0.18 0.35 -0.03 0.13 -0.23 -0.01 12 1 -0.13 -0.08 -0.12 0.40 -0.01 -0.05 -0.36 0.01 -0.02 13 1 -0.13 0.08 0.12 0.40 0.01 0.05 0.36 0.01 -0.02 14 1 -0.14 -0.34 -0.06 -0.18 -0.35 0.03 -0.13 -0.23 -0.01 19 20 21 A A A Frequencies -- 1244.5439 1300.4130 1375.5443 Red. masses -- 1.1147 1.2387 1.2825 Frc consts -- 1.0172 1.2342 1.4297 IR Inten -- 4.2399 4.4226 2.6952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.04 -0.02 0.00 -0.01 0.00 0.00 2 6 0.01 -0.02 0.00 -0.04 0.02 0.00 -0.01 0.00 0.00 3 6 -0.04 0.03 -0.03 0.03 0.02 -0.02 0.03 0.01 0.01 4 6 0.00 0.02 0.02 -0.01 -0.07 -0.03 -0.03 -0.09 0.03 5 6 0.00 0.02 0.02 -0.01 0.07 0.03 -0.03 0.09 -0.03 6 6 0.04 0.03 -0.03 0.03 -0.02 0.02 0.03 -0.01 -0.01 7 1 -0.22 -0.29 0.00 -0.05 -0.20 -0.04 0.25 0.63 0.07 8 1 0.14 0.21 -0.01 0.29 0.43 0.01 0.03 -0.02 0.01 9 1 -0.14 0.21 -0.01 0.29 -0.43 -0.01 0.03 0.02 -0.01 10 1 0.22 -0.29 0.00 -0.05 0.20 0.04 0.25 -0.63 -0.07 11 1 0.17 -0.30 0.06 -0.18 0.27 -0.01 -0.07 0.10 -0.02 12 1 -0.41 0.04 0.10 0.26 0.02 -0.02 0.06 0.01 -0.01 13 1 0.41 0.04 0.10 0.26 -0.02 0.02 0.06 -0.01 0.01 14 1 -0.17 -0.30 0.06 -0.18 -0.27 0.01 -0.07 -0.10 0.02 22 23 24 A A A Frequencies -- 1401.4770 1429.3579 1463.2042 Red. masses -- 1.3369 1.4138 1.5510 Frc consts -- 1.5471 1.7018 1.9565 IR Inten -- 3.8425 2.5790 0.7796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 -0.01 -0.06 0.01 0.00 0.13 -0.02 2 6 0.02 -0.02 0.00 0.01 -0.06 0.01 0.00 -0.13 0.02 3 6 0.02 -0.01 0.00 0.09 0.03 -0.02 0.08 0.04 -0.02 4 6 0.08 0.08 0.00 -0.06 -0.02 0.00 -0.01 0.01 0.00 5 6 -0.08 0.08 0.00 0.06 -0.02 0.00 -0.01 -0.01 0.00 6 6 -0.02 -0.01 0.00 -0.09 0.03 -0.02 0.08 -0.04 0.02 7 1 -0.16 -0.22 -0.03 0.07 0.03 0.02 -0.07 -0.05 0.00 8 1 -0.28 -0.51 -0.04 0.07 0.17 0.00 -0.07 -0.05 0.03 9 1 0.28 -0.51 -0.04 -0.07 0.17 0.00 -0.07 0.05 -0.03 10 1 0.16 -0.22 -0.03 -0.07 0.03 0.02 -0.07 0.05 0.00 11 1 -0.07 0.16 -0.02 -0.26 0.44 -0.04 -0.27 0.37 -0.03 12 1 -0.19 -0.02 0.03 -0.41 0.04 0.05 -0.49 0.04 0.07 13 1 0.19 -0.02 0.03 0.41 0.04 0.05 -0.49 -0.04 -0.07 14 1 0.07 0.16 -0.02 0.26 0.44 -0.04 -0.27 -0.37 0.03 25 26 27 A A A Frequencies -- 1528.2000 1534.8096 1642.6874 Red. masses -- 1.0821 1.1042 6.1078 Frc consts -- 1.4889 1.5326 9.7105 IR Inten -- 3.5672 4.9487 0.7119 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.01 -0.01 0.00 0.23 0.24 0.00 2 6 -0.02 0.01 0.00 -0.01 0.01 0.00 0.23 -0.24 0.00 3 6 0.00 -0.01 0.01 0.02 0.00 0.00 -0.31 0.15 0.03 4 6 -0.03 0.03 0.03 -0.05 0.02 0.03 0.02 -0.03 -0.01 5 6 0.03 0.03 0.03 -0.05 -0.02 -0.03 0.02 0.03 0.01 6 6 0.00 -0.01 0.01 0.02 0.00 0.00 -0.31 -0.15 -0.03 7 1 0.42 -0.24 0.07 0.44 -0.21 0.07 0.16 0.00 0.02 8 1 0.16 -0.11 -0.46 0.15 -0.10 -0.47 0.24 0.21 -0.14 9 1 -0.16 -0.11 -0.46 0.15 0.10 0.47 0.24 -0.21 0.14 10 1 -0.42 -0.24 0.07 0.44 0.21 -0.07 0.16 0.00 -0.02 11 1 0.02 -0.05 0.00 -0.01 0.01 0.00 0.07 0.13 -0.04 12 1 -0.01 -0.01 0.00 -0.04 0.00 0.01 0.24 0.18 -0.08 13 1 0.01 -0.01 0.00 -0.04 0.00 -0.01 0.24 -0.18 0.08 14 1 -0.02 -0.05 0.00 -0.01 -0.01 0.00 0.07 -0.13 0.04 28 29 30 A A A Frequencies -- 1711.2385 3000.0258 3012.0716 Red. masses -- 4.9079 1.0717 1.0663 Frc consts -- 8.4677 5.6828 5.6998 IR Inten -- 1.2352 9.5435 43.2281 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.26 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.26 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.01 0.00 0.01 0.00 -0.05 0.02 -0.01 -0.05 5 6 0.03 0.01 0.00 0.01 0.00 0.05 -0.02 -0.01 -0.05 6 6 -0.26 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.11 0.01 -0.02 -0.09 0.00 0.70 -0.08 0.00 0.67 8 1 -0.14 -0.06 0.13 -0.05 0.04 -0.05 -0.15 0.10 -0.10 9 1 0.14 -0.06 0.13 -0.05 -0.04 0.05 0.15 0.10 -0.10 10 1 0.11 0.01 -0.02 -0.09 0.00 -0.70 0.08 0.00 0.67 11 1 0.02 -0.43 0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.23 -0.15 0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.23 -0.15 0.07 0.00 0.01 0.00 0.00 -0.01 0.00 14 1 -0.02 -0.43 0.07 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3090.7280 3090.9822 3171.2276 Red. masses -- 1.0849 1.0929 1.0831 Frc consts -- 6.1060 6.1520 6.4179 IR Inten -- 30.1757 17.6748 0.1789 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 4 6 -0.04 0.03 -0.03 -0.04 0.03 -0.04 0.00 0.00 0.00 5 6 -0.04 -0.03 0.03 0.04 0.03 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 7 1 -0.02 0.01 0.06 -0.04 0.01 0.19 0.00 0.00 0.01 8 1 0.54 -0.35 0.29 0.52 -0.33 0.28 0.03 -0.01 0.01 9 1 0.53 0.35 -0.29 -0.52 -0.33 0.28 -0.03 -0.01 0.01 10 1 -0.02 -0.01 -0.06 0.04 0.01 0.19 0.00 0.00 0.01 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.48 0.24 -0.09 12 1 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.45 0.05 13 1 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 -0.45 0.05 14 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.48 0.24 -0.09 34 35 36 A A A Frequencies -- 3177.5039 3193.9168 3205.3597 Red. masses -- 1.0846 1.0962 1.0991 Frc consts -- 6.4520 6.5886 6.6534 IR Inten -- 3.8825 43.0749 17.4342 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 6 0.03 0.02 -0.01 0.04 0.01 -0.01 -0.05 -0.02 0.01 3 6 0.00 -0.05 0.01 0.00 0.05 -0.01 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 -0.01 0.00 0.05 -0.01 0.00 0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 -0.03 0.02 -0.02 0.03 -0.01 0.01 -0.03 0.02 -0.01 9 1 -0.03 -0.02 0.02 -0.03 -0.01 0.01 -0.03 -0.02 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.35 -0.18 0.07 -0.40 -0.20 0.08 0.51 0.26 -0.10 12 1 0.00 0.58 -0.07 0.01 -0.54 0.06 -0.01 0.39 -0.05 13 1 0.00 -0.58 0.07 -0.01 -0.54 0.06 -0.01 -0.39 0.05 14 1 -0.35 0.18 -0.07 0.40 -0.20 0.08 0.51 -0.26 0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 -- 358.80508 359.22456 675.70148 X 1.00000 0.00022 0.00000 Y -0.00022 1.00000 -0.00187 Z 0.00000 0.00187 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24140 0.24111 0.12818 Rotational constants (GHZ): 5.02987 5.02399 2.67091 Zero-point vibrational energy 324397.4 (Joules/Mol) 77.53283 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 268.80 429.04 702.29 756.37 838.99 (Kelvin) 984.34 1112.33 1132.98 1212.52 1325.72 1367.76 1430.40 1450.55 1487.50 1521.43 1540.93 1750.56 1782.39 1790.62 1871.00 1979.10 2016.41 2056.52 2105.22 2198.74 2208.25 2363.46 2462.09 4316.36 4333.69 4446.86 4447.23 4562.68 4571.71 4595.33 4611.79 Zero-point correction= 0.123556 (Hartree/Particle) Thermal correction to Energy= 0.128710 Thermal correction to Enthalpy= 0.129654 Thermal correction to Gibbs Free Energy= 0.095296 Sum of electronic and zero-point Energies= -232.022147 Sum of electronic and thermal Energies= -232.016993 Sum of electronic and thermal Enthalpies= -232.016049 Sum of electronic and thermal Free Energies= -232.050407 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.767 19.785 72.313 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.968 Vibrational 78.989 13.823 7.289 Vibration 1 0.632 1.858 2.259 Vibration 2 0.691 1.677 1.427 Vibration 3 0.844 1.276 0.689 Vibration 4 0.881 1.193 0.597 Vibration 5 0.940 1.068 0.480 Q Log10(Q) Ln(Q) Total Bot 0.146858D-43 -43.833102 -100.929448 Total V=0 0.997219D+13 12.998791 29.930822 Vib (Bot) 0.493699D-56 -56.306538 -129.650595 Vib (Bot) 1 0.107250D+01 0.030399 0.069997 Vib (Bot) 2 0.638399D+00 -0.194908 -0.448792 Vib (Bot) 3 0.340240D+00 -0.468215 -1.078104 Vib (Bot) 4 0.305432D+00 -0.515086 -1.186029 Vib (Bot) 5 0.260498D+00 -0.584195 -1.345159 Vib (V=0) 0.335239D+01 0.525355 1.209674 Vib (V=0) 1 0.168333D+01 0.226169 0.520773 Vib (V=0) 2 0.131090D+01 0.117568 0.270711 Vib (V=0) 3 0.110478D+01 0.043277 0.099649 Vib (V=0) 4 0.108591D+01 0.035793 0.082417 Vib (V=0) 5 0.106379D+01 0.026856 0.061838 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105642D+06 5.023836 11.567810 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006594 0.000007412 0.000005788 2 6 -0.000008766 0.000003361 0.000004609 3 6 -0.000019018 -0.000020799 -0.000005931 4 6 -0.000092005 0.000013461 -0.000003759 5 6 0.000094276 0.000002188 0.000016149 6 6 0.000016916 -0.000017010 -0.000030014 7 1 0.000010013 0.000001718 -0.000003267 8 1 0.000011876 0.000003173 0.000001521 9 1 -0.000010530 0.000003277 0.000002195 10 1 -0.000011442 -0.000002047 0.000003054 11 1 -0.000001020 0.000003890 -0.000003543 12 1 -0.000004589 0.000010041 -0.000014422 13 1 0.000006920 -0.000008204 0.000021336 14 1 0.000000774 -0.000000461 0.000006283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094276 RMS 0.000022818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071541 RMS 0.000010652 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 --- 0.00256 0.00692 0.01216 0.01755 0.01883 Eigenvalues --- 0.02595 0.02707 0.03842 0.04223 0.04664 Eigenvalues --- 0.05422 0.07496 0.08332 0.09608 0.10834 Eigenvalues --- 0.11508 0.12042 0.12859 0.13076 0.18510 Eigenvalues --- 0.18695 0.21188 0.24773 0.26102 0.27349 Eigenvalues --- 0.31321 0.32376 0.32522 0.34014 0.34236 Eigenvalues --- 0.35870 0.35928 0.36010 0.36128 0.56407 Eigenvalues --- 0.57699 Angle between quadratic step and forces= 74.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036929 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78150 -0.00002 0.00000 -0.00005 -0.00005 2.78146 R2 2.53512 -0.00002 0.00000 -0.00003 -0.00003 2.53509 R3 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R4 2.53511 -0.00001 0.00000 -0.00001 -0.00001 2.53509 R5 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R6 2.87447 0.00001 0.00000 0.00008 0.00008 2.87455 R7 2.05137 0.00000 0.00000 0.00001 0.00001 2.05138 R8 2.92988 -0.00007 0.00000 -0.00040 -0.00040 2.92948 R9 2.08268 0.00000 0.00000 0.00003 0.00003 2.08271 R10 2.06971 0.00000 0.00000 0.00001 0.00001 2.06972 R11 2.87446 0.00001 0.00000 0.00009 0.00009 2.87455 R12 2.06971 0.00000 0.00000 0.00001 0.00001 2.06973 R13 2.08268 0.00000 0.00000 0.00003 0.00003 2.08271 R14 2.05137 0.00000 0.00000 0.00001 0.00001 2.05138 A1 2.10732 -0.00001 0.00000 -0.00008 -0.00008 2.10724 A2 2.06402 0.00001 0.00000 0.00008 0.00008 2.06410 A3 2.11170 0.00000 0.00000 0.00000 0.00000 2.11170 A4 2.10731 -0.00001 0.00000 -0.00008 -0.00008 2.10724 A5 2.06402 0.00001 0.00000 0.00007 0.00007 2.06410 A6 2.11170 0.00000 0.00000 0.00000 0.00000 2.11170 A7 2.09976 0.00001 0.00000 -0.00002 -0.00002 2.09974 A8 2.11598 0.00000 0.00000 0.00002 0.00002 2.11600 A9 2.06558 -0.00001 0.00000 0.00000 0.00000 2.06559 A10 1.94218 0.00000 0.00000 -0.00012 -0.00012 1.94206 A11 1.89451 0.00000 0.00000 -0.00007 -0.00007 1.89444 A12 1.93072 0.00000 0.00000 -0.00002 -0.00002 1.93069 A13 1.90718 0.00001 0.00000 0.00005 0.00005 1.90723 A14 1.91502 0.00001 0.00000 0.00024 0.00024 1.91527 A15 1.87266 -0.00001 0.00000 -0.00007 -0.00007 1.87259 A16 1.94217 0.00000 0.00000 -0.00012 -0.00012 1.94205 A17 1.91504 0.00001 0.00000 0.00023 0.00023 1.91527 A18 1.90717 0.00001 0.00000 0.00006 0.00006 1.90723 A19 1.93072 0.00000 0.00000 -0.00003 -0.00003 1.93069 A20 1.89451 -0.00001 0.00000 -0.00007 -0.00007 1.89444 A21 1.87266 -0.00001 0.00000 -0.00007 -0.00007 1.87259 A22 2.09975 0.00001 0.00000 -0.00001 -0.00001 2.09974 A23 2.11598 -0.00001 0.00000 0.00002 0.00002 2.11600 A24 2.06558 -0.00001 0.00000 0.00001 0.00001 2.06559 D1 0.25899 0.00000 0.00000 0.00025 0.00025 0.25924 D2 -2.90114 0.00000 0.00000 0.00026 0.00026 -2.90089 D3 -2.90116 0.00000 0.00000 0.00028 0.00028 -2.90089 D4 0.22189 0.00000 0.00000 0.00028 0.00028 0.22218 D5 0.03119 0.00000 0.00000 -0.00008 -0.00008 0.03111 D6 3.10598 0.00000 0.00000 0.00028 0.00028 3.10625 D7 -3.09133 0.00000 0.00000 -0.00011 -0.00011 -3.09144 D8 -0.01655 0.00000 0.00000 0.00025 0.00025 -0.01630 D9 0.03112 0.00000 0.00000 -0.00001 -0.00001 0.03112 D10 3.10612 0.00000 0.00000 0.00014 0.00014 3.10626 D11 -3.09142 0.00000 0.00000 -0.00002 -0.00002 -3.09144 D12 -0.01643 0.00000 0.00000 0.00013 0.00013 -0.01630 D13 -0.54696 0.00000 0.00000 -0.00043 -0.00043 -0.54739 D14 1.55240 0.00000 0.00000 -0.00050 -0.00050 1.55190 D15 -2.68050 -0.00001 0.00000 -0.00064 -0.00064 -2.68114 D16 2.65933 0.00000 0.00000 -0.00057 -0.00057 2.65876 D17 -1.52449 0.00000 0.00000 -0.00064 -0.00064 -1.52513 D18 0.52579 -0.00001 0.00000 -0.00078 -0.00078 0.52501 D19 0.76776 0.00000 0.00000 0.00055 0.00055 0.76831 D20 2.91037 0.00000 0.00000 0.00059 0.00059 2.91095 D21 -1.32409 0.00000 0.00000 0.00067 0.00067 -1.32342 D22 -1.32410 0.00000 0.00000 0.00068 0.00068 -1.32342 D23 0.81850 0.00000 0.00000 0.00073 0.00073 0.81922 D24 2.86722 0.00000 0.00000 0.00081 0.00081 2.86803 D25 2.91035 0.00000 0.00000 0.00060 0.00060 2.91096 D26 -1.23023 0.00000 0.00000 0.00064 0.00064 -1.22958 D27 0.81850 0.00000 0.00000 0.00073 0.00073 0.81922 D28 -0.54703 0.00000 0.00000 -0.00036 -0.00036 -0.54739 D29 2.65947 -0.00001 0.00000 -0.00071 -0.00071 2.65876 D30 -2.68059 -0.00001 0.00000 -0.00055 -0.00055 -2.68114 D31 0.52591 -0.00001 0.00000 -0.00090 -0.00090 0.52501 D32 1.55232 0.00000 0.00000 -0.00041 -0.00041 1.55191 D33 -1.52437 0.00000 0.00000 -0.00076 -0.00076 -1.52513 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001179 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-3.703561D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4719 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3415 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0852 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3415 -DE/DX = 0.0 ! ! R5 R(2,11) 1.0852 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5211 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0855 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5504 -DE/DX = -0.0001 ! ! R9 R(4,7) 1.1021 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0952 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5211 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0952 -DE/DX = 0.0 ! ! R13 R(5,10) 1.1021 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7403 -DE/DX = 0.0 ! ! A2 A(2,1,14) 118.2596 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.9915 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7402 -DE/DX = 0.0 ! ! A5 A(1,2,11) 118.2598 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.9913 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3073 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.2369 -DE/DX = 0.0 ! ! A9 A(4,3,12) 118.3492 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.2785 -DE/DX = 0.0 ! ! A11 A(3,4,7) 108.5474 -DE/DX = 0.0 ! ! A12 A(3,4,8) 110.622 -DE/DX = 0.0 ! ! A13 A(5,4,7) 109.2734 -DE/DX = 0.0 ! ! A14 A(5,4,8) 109.7228 -DE/DX = 0.0 ! ! A15 A(7,4,8) 107.2957 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.2784 -DE/DX = 0.0 ! ! A17 A(4,5,9) 109.7235 -DE/DX = 0.0 ! ! A18 A(4,5,10) 109.2726 -DE/DX = 0.0 ! ! A19 A(6,5,9) 110.6223 -DE/DX = 0.0 ! ! A20 A(6,5,10) 108.5473 -DE/DX = 0.0 ! ! A21 A(9,5,10) 107.2958 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.3067 -DE/DX = 0.0 ! ! A23 A(1,6,13) 121.2369 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.3491 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 14.839 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -166.2231 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -166.2244 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 12.7136 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.7873 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 177.9593 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -177.1201 -DE/DX = 0.0 ! ! D8 D(14,1,6,13) -0.9481 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.7832 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 177.9676 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) -177.1256 -DE/DX = 0.0 ! ! D12 D(11,2,3,12) -0.9412 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -31.3386 -DE/DX = 0.0 ! ! D14 D(2,3,4,7) 88.9461 -DE/DX = 0.0 ! ! D15 D(2,3,4,8) -153.5815 -DE/DX = 0.0 ! ! D16 D(12,3,4,5) 152.3683 -DE/DX = 0.0 ! ! D17 D(12,3,4,7) -87.347 -DE/DX = 0.0 ! ! D18 D(12,3,4,8) 30.1254 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 43.9896 -DE/DX = 0.0 ! ! D20 D(3,4,5,9) 166.7517 -DE/DX = 0.0 ! ! D21 D(3,4,5,10) -75.8649 -DE/DX = 0.0 ! ! D22 D(7,4,5,6) -75.8656 -DE/DX = 0.0 ! ! D23 D(7,4,5,9) 46.8965 -DE/DX = 0.0 ! ! D24 D(7,4,5,10) 164.2799 -DE/DX = 0.0 ! ! D25 D(8,4,5,6) 166.751 -DE/DX = 0.0 ! ! D26 D(8,4,5,9) -70.4869 -DE/DX = 0.0 ! ! D27 D(8,4,5,10) 46.8965 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -31.3425 -DE/DX = 0.0 ! ! D29 D(4,5,6,13) 152.3764 -DE/DX = 0.0 ! ! D30 D(9,5,6,1) -153.5864 -DE/DX = 0.0 ! ! D31 D(9,5,6,13) 30.1325 -DE/DX = 0.0 ! ! D32 D(10,5,6,1) 88.9412 -DE/DX = 0.0 ! ! D33 D(10,5,6,13) -87.3399 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-139|Freq|RB3LYP|3-21G|C6H8|HL1910|20-Mar-2013|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq||CDopt||0,1 |C,-2.1619611844,-1.4212036202,0.3280731975|C,-0.8499246775,-1.1124374 576,-0.2633143122|C,-0.1704908428,-0.0173043792,0.1091540047|C,-0.7292 962732,0.9047561256,1.1821364117|C,-2.2795596363,0.9159737367,1.162762 7471|C,-2.839972515,-0.4905387352,1.0164486613|H,-0.380335094,0.550168 0827,2.1655675572|H,-0.3506232769,1.9239701353,1.0503425608|H,-2.65721 22479,1.3886515441,2.0757326575|H,-2.6283332774,1.5226398198,0.3113194 643|H,-0.4405056354,-1.8023981399,-0.9939895884|H,0.8120247194,0.20103 60357,-0.2975235114|H,-3.8225377757,-0.6993112205,1.4280006733|H,-2.57 2571443,-2.4143012373,0.1773639067||Version=EM64W-G09RevC.01|State=1-A 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minutes 54.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 20 21:35:38 2013.