Entering Link 1 = C:\G09W\l1.exe PID= 3920. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 25-Mar-2010 ****************************************** %chk=C:\Documents and Settings\pb307\Desktop\Comp Labs\Module 3\Cope\Transition state\Chair\chair ts opt redundant part 2 freq 6-31g(d).chk ------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97722 1.20605 0.2568 H 0.82297 1.27792 1.31749 H 1.30067 2.12567 -0.19873 C 1.41266 -0.00005 -0.27769 C 0.97714 -1.20609 0.2568 H 1.80428 -0.00006 -1.27974 H 1.30052 -2.12574 -0.19869 H 0.82284 -1.27793 1.31749 C -0.9772 -1.20604 -0.2568 H -0.8229 -1.27789 -1.31749 H -1.30063 -2.12568 0.19869 C -1.41266 0.00002 0.27769 C -0.97715 1.2061 -0.2568 H -1.80428 0.00003 1.27974 H -1.30056 2.12573 0.19872 H -0.8229 1.27796 -1.31749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 estimate D2E/DX2 ! ! R2 R(1,3) 1.076 estimate D2E/DX2 ! ! R3 R(1,4) 1.3892 estimate D2E/DX2 ! ! R4 R(1,13) 2.0207 estimate D2E/DX2 ! ! R5 R(1,15) 2.4571 estimate D2E/DX2 ! ! R6 R(1,16) 2.3925 estimate D2E/DX2 ! ! R7 R(2,13) 2.3925 estimate D2E/DX2 ! ! R8 R(3,13) 2.4571 estimate D2E/DX2 ! ! R9 R(4,5) 1.3892 estimate D2E/DX2 ! ! R10 R(4,6) 1.0759 estimate D2E/DX2 ! ! R11 R(5,7) 1.076 estimate D2E/DX2 ! ! R12 R(5,8) 1.0743 estimate D2E/DX2 ! ! R13 R(5,9) 2.0207 estimate D2E/DX2 ! ! R14 R(5,10) 2.3924 estimate D2E/DX2 ! ! R15 R(5,11) 2.4571 estimate D2E/DX2 ! ! R16 R(7,9) 2.4571 estimate D2E/DX2 ! ! R17 R(8,9) 2.3924 estimate D2E/DX2 ! ! R18 R(9,10) 1.0743 estimate D2E/DX2 ! ! R19 R(9,11) 1.076 estimate D2E/DX2 ! ! R20 R(9,12) 1.3892 estimate D2E/DX2 ! ! R21 R(12,13) 1.3892 estimate D2E/DX2 ! ! R22 R(12,14) 1.0759 estimate D2E/DX2 ! ! R23 R(13,15) 1.076 estimate D2E/DX2 ! ! R24 R(13,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.827 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.8796 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.0054 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.4919 estimate D2E/DX2 ! ! A5 A(1,4,6) 118.1932 estimate D2E/DX2 ! ! A6 A(5,4,6) 118.1943 estimate D2E/DX2 ! ! A7 A(4,5,7) 119.0064 estimate D2E/DX2 ! ! A8 A(4,5,8) 118.8801 estimate D2E/DX2 ! ! A9 A(7,5,8) 113.8267 estimate D2E/DX2 ! ! A10 A(10,9,11) 113.8267 estimate D2E/DX2 ! ! A11 A(10,9,12) 118.8801 estimate D2E/DX2 ! ! A12 A(11,9,12) 119.0064 estimate D2E/DX2 ! ! A13 A(9,12,13) 120.4918 estimate D2E/DX2 ! ! A14 A(9,12,14) 118.1943 estimate D2E/DX2 ! ! A15 A(13,12,14) 118.1932 estimate D2E/DX2 ! ! A16 A(12,13,15) 119.0054 estimate D2E/DX2 ! ! A17 A(12,13,16) 118.8794 estimate D2E/DX2 ! ! A18 A(15,13,16) 113.827 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 35.8116 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -164.5119 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -177.7471 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -18.0706 estimate D2E/DX2 ! ! D5 D(1,4,5,7) 177.7478 estimate D2E/DX2 ! ! D6 D(1,4,5,8) -35.8085 estimate D2E/DX2 ! ! D7 D(6,4,5,7) 18.0716 estimate D2E/DX2 ! ! D8 D(6,4,5,8) 164.5153 estimate D2E/DX2 ! ! D9 D(10,9,12,13) -35.8085 estimate D2E/DX2 ! ! D10 D(10,9,12,14) 164.5153 estimate D2E/DX2 ! ! D11 D(11,9,12,13) 177.7478 estimate D2E/DX2 ! ! D12 D(11,9,12,14) 18.0716 estimate D2E/DX2 ! ! D13 D(9,12,13,15) -177.7472 estimate D2E/DX2 ! ! D14 D(9,12,13,16) 35.8115 estimate D2E/DX2 ! ! D15 D(14,12,13,15) -18.0708 estimate D2E/DX2 ! ! D16 D(14,12,13,16) -164.5121 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 68 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977217 1.206049 0.256795 2 1 0 0.822970 1.277922 1.317489 3 1 0 1.300666 2.125668 -0.198726 4 6 0 1.412658 -0.000046 -0.277692 5 6 0 0.977138 -1.206086 0.256803 6 1 0 1.804276 -0.000056 -1.279740 7 1 0 1.300523 -2.125744 -0.198687 8 1 0 0.822835 -1.277929 1.317490 9 6 0 -0.977200 -1.206039 -0.256803 10 1 0 -0.822899 -1.277889 -1.317490 11 1 0 -1.300632 -2.125681 0.198686 12 6 0 -1.412659 0.000024 0.277693 13 6 0 -0.977154 1.206096 -0.256796 14 1 0 -1.804278 0.000034 1.279740 15 1 0 -1.300558 2.125732 0.198723 16 1 0 -0.822902 1.277956 -1.317489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074258 0.000000 3 H 1.076020 1.801604 0.000000 4 C 1.389227 2.127331 2.130126 0.000000 5 C 2.412136 2.705387 3.378278 1.389207 0.000000 6 H 2.121240 3.056434 2.437400 1.075855 2.121234 7 H 3.378289 3.756566 4.251413 2.130120 1.076020 8 H 2.705376 2.555851 3.756556 2.127319 1.074257 9 C 3.146696 3.448053 4.036375 2.676991 2.020700 10 H 3.448005 4.022955 4.164777 2.777009 2.392423 11 H 4.036384 4.164843 4.999866 3.479541 2.457085 12 C 2.677021 2.777092 3.479580 2.879388 2.676989 13 C 2.020728 2.392484 2.457123 2.677017 3.146691 14 H 3.199626 2.921790 4.042878 3.574112 3.199594 15 H 2.457122 2.545543 2.631413 3.479576 4.036371 16 H 2.392482 3.106768 2.545543 2.777084 3.448044 6 7 8 9 10 6 H 0.000000 7 H 2.437416 0.000000 8 H 3.056435 1.801602 0.000000 9 C 3.199595 2.457083 2.392424 0.000000 10 H 2.921701 2.545486 3.106696 1.074257 0.000000 11 H 4.042831 2.631332 2.545490 1.076020 1.801602 12 C 3.574112 3.479538 2.777009 1.389208 2.127319 13 C 3.199621 4.036378 3.448002 2.412135 2.705374 14 H 4.424094 4.042829 2.921701 2.121234 3.056435 15 H 4.042873 4.999861 4.164775 3.378278 3.756554 16 H 2.921781 4.164833 4.022949 2.705383 2.555846 11 12 13 14 15 11 H 0.000000 12 C 2.130120 0.000000 13 C 3.378289 1.389227 0.000000 14 H 2.437417 1.075855 2.121240 0.000000 15 H 4.251413 2.130127 1.076019 2.437402 0.000000 16 H 3.756562 2.127330 1.074257 3.056433 1.801604 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.977217 1.206049 0.256795 2 1 0 0.822970 1.277922 1.317489 3 1 0 1.300666 2.125668 -0.198726 4 6 0 1.412658 -0.000046 -0.277692 5 6 0 0.977138 -1.206086 0.256803 6 1 0 1.804276 -0.000056 -1.279740 7 1 0 1.300523 -2.125744 -0.198687 8 1 0 0.822835 -1.277929 1.317490 9 6 0 -0.977200 -1.206039 -0.256803 10 1 0 -0.822899 -1.277889 -1.317490 11 1 0 -1.300632 -2.125681 0.198686 12 6 0 -1.412659 0.000024 0.277693 13 6 0 -0.977154 1.206096 -0.256796 14 1 0 -1.804278 0.000034 1.279740 15 1 0 -1.300558 2.125732 0.198723 16 1 0 -0.822902 1.277956 -1.317489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911836 4.0329284 2.4715624 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7569737770 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19751046. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554466138 A.U. after 13 cycles Convg = 0.3937D-08 -V/T = 2.0088 ********************************************************************** 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18064 -10.18064 -10.18062 -10.18062 -10.16428 Alpha occ. eigenvalues -- -10.16428 -0.80947 -0.75415 -0.69864 -0.63358 Alpha occ. eigenvalues -- -0.55680 -0.54559 -0.47460 -0.45426 -0.43562 Alpha occ. eigenvalues -- -0.40538 -0.37426 -0.36276 -0.35925 -0.35144 Alpha occ. eigenvalues -- -0.33796 -0.25138 -0.19868 Alpha virt. eigenvalues -- 0.00319 0.05034 0.11103 0.11485 0.13348 Alpha virt. eigenvalues -- 0.14410 0.15285 0.15850 0.19326 0.19532 Alpha virt. eigenvalues -- 0.20367 0.20556 0.22951 0.31508 0.32010 Alpha virt. eigenvalues -- 0.36211 0.36531 0.50416 0.50718 0.51344 Alpha virt. eigenvalues -- 0.52549 0.57455 0.57526 0.60767 0.63212 Alpha virt. eigenvalues -- 0.63414 0.65708 0.67287 0.73323 0.75331 Alpha virt. eigenvalues -- 0.80032 0.81748 0.82565 0.85340 0.87109 Alpha virt. eigenvalues -- 0.87621 0.88487 0.91301 0.95031 0.95381 Alpha virt. eigenvalues -- 0.96033 0.97168 0.99104 1.07670 1.17180 Alpha virt. eigenvalues -- 1.18937 1.22740 1.23588 1.38020 1.39791 Alpha virt. eigenvalues -- 1.41890 1.54292 1.56251 1.56330 1.73335 Alpha virt. eigenvalues -- 1.74433 1.74791 1.79704 1.81800 1.90149 Alpha virt. eigenvalues -- 1.99393 2.02600 2.04821 2.07411 2.08757 Alpha virt. eigenvalues -- 2.10254 2.24481 2.27069 2.27306 2.27758 Alpha virt. eigenvalues -- 2.30209 2.31002 2.33058 2.50898 2.54265 Alpha virt. eigenvalues -- 2.60298 2.60515 2.77899 2.81355 2.86805 Alpha virt. eigenvalues -- 2.89755 4.17402 4.27045 4.28244 4.41846 Alpha virt. eigenvalues -- 4.42263 4.51019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088281 0.377033 0.362198 0.566683 -0.046259 -0.054909 2 H 0.377033 0.571778 -0.042431 -0.033452 -0.009277 0.005997 3 H 0.362198 -0.042431 0.574646 -0.028278 0.005827 -0.007557 4 C 0.566683 -0.033452 -0.028278 4.786162 0.566695 0.379943 5 C -0.046259 -0.009277 0.005827 0.566695 5.088286 -0.054909 6 H -0.054909 0.005997 -0.007557 0.379943 -0.054909 0.617821 7 H 0.005827 -0.000096 -0.000231 -0.028278 0.362198 -0.007557 8 H -0.009277 0.005323 -0.000096 -0.033452 0.377034 0.005998 9 C -0.023412 -0.000204 0.000595 -0.038295 0.137344 -0.001124 10 H -0.000204 0.000080 -0.000044 -0.006973 -0.020618 0.001551 11 H 0.000595 -0.000044 -0.000002 0.001936 -0.008715 -0.000045 12 C -0.038291 -0.006972 0.001936 -0.052383 -0.038295 -0.000374 13 C 0.137351 -0.020614 -0.008714 -0.038291 -0.023412 -0.001123 14 H -0.001123 0.001550 -0.000045 -0.000374 -0.001124 0.000027 15 H -0.008714 -0.002026 -0.000772 0.001936 0.000595 -0.000045 16 H -0.020615 0.002257 -0.002026 -0.006972 -0.000204 0.001551 7 8 9 10 11 12 1 C 0.005827 -0.009277 -0.023412 -0.000204 0.000595 -0.038291 2 H -0.000096 0.005323 -0.000204 0.000080 -0.000044 -0.006972 3 H -0.000231 -0.000096 0.000595 -0.000044 -0.000002 0.001936 4 C -0.028278 -0.033452 -0.038295 -0.006973 0.001936 -0.052383 5 C 0.362198 0.377034 0.137344 -0.020618 -0.008715 -0.038295 6 H -0.007557 0.005998 -0.001124 0.001551 -0.000045 -0.000374 7 H 0.574646 -0.042431 -0.008715 -0.002026 -0.000772 0.001936 8 H -0.042431 0.571780 -0.020618 0.002258 -0.002026 -0.006973 9 C -0.008715 -0.020618 5.088286 0.377034 0.362198 0.566694 10 H -0.002026 0.002258 0.377034 0.571780 -0.042431 -0.033452 11 H -0.000772 -0.002026 0.362198 -0.042431 0.574645 -0.028278 12 C 0.001936 -0.006973 0.566694 -0.033452 -0.028278 4.786162 13 C 0.000595 -0.000204 -0.046259 -0.009277 0.005827 0.566683 14 H -0.000045 0.001551 -0.054909 0.005998 -0.007557 0.379943 15 H -0.000002 -0.000044 0.005827 -0.000096 -0.000231 -0.028278 16 H -0.000044 0.000080 -0.009277 0.005323 -0.000096 -0.033452 13 14 15 16 1 C 0.137351 -0.001123 -0.008714 -0.020615 2 H -0.020614 0.001550 -0.002026 0.002257 3 H -0.008714 -0.000045 -0.000772 -0.002026 4 C -0.038291 -0.000374 0.001936 -0.006972 5 C -0.023412 -0.001124 0.000595 -0.000204 6 H -0.001123 0.000027 -0.000045 0.001551 7 H 0.000595 -0.000045 -0.000002 -0.000044 8 H -0.000204 0.001551 -0.000044 0.000080 9 C -0.046259 -0.054909 0.005827 -0.009277 10 H -0.009277 0.005998 -0.000096 0.005323 11 H 0.005827 -0.007557 -0.000231 -0.000096 12 C 0.566683 0.379943 -0.028278 -0.033452 13 C 5.088281 -0.054909 0.362198 0.377033 14 H -0.054909 0.617821 -0.007557 0.005997 15 H 0.362198 -0.007557 0.574646 -0.042431 16 H 0.377033 0.005997 -0.042431 0.571779 Mulliken atomic charges: 1 1 C -0.335166 2 H 0.151098 3 H 0.144994 4 C -0.036607 5 C -0.335167 6 H 0.114753 7 H 0.144995 8 H 0.151099 9 C -0.335167 10 H 0.151099 11 H 0.144995 12 C -0.036607 13 C -0.335166 14 H 0.114753 15 H 0.144994 16 H 0.151098 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039074 4 C 0.078147 5 C -0.039073 9 C -0.039073 12 C 0.078147 13 C -0.039074 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 567.6035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2024 YY= -35.4659 ZZ= -36.1359 XY= 0.0002 XZ= -1.7065 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2677 YY= 2.4689 ZZ= 1.7988 XY= 0.0002 XZ= -1.7065 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0005 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7805 YYYY= -312.3992 ZZZZ= -90.7584 XXXY= 0.0011 XXXZ= -10.3658 YYYX= 0.0003 YYYZ= 0.0003 ZZZX= -1.5176 ZZZY= 0.0001 XXYY= -110.9458 XXZZ= -72.9824 YYZZ= -69.1381 XXYZ= 0.0001 YYXZ= -3.5284 ZZXY= 0.0000 N-N= 2.317569737770D+02 E-N=-1.005909324153D+03 KE= 2.325127998979D+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 -0.005834715 0.002215393 -0.004206870 2 1 -0.000699322 0.001044260 0.009226296 3 1 0.003741008 0.008008550 -0.002720854 4 6 0.008988742 0.000013002 0.004134544 5 6 -0.005835278 -0.002228723 -0.004198700 6 1 0.002582948 -0.000000857 -0.009825466 7 1 0.003741108 -0.008008110 -0.002720783 8 1 -0.000696681 -0.001043897 0.009227014 9 6 0.005835339 -0.002228705 0.004198794 10 1 0.000696546 -0.001043921 -0.009226983 11 1 -0.003741432 -0.008007968 0.002720865 12 6 -0.008988404 0.000013426 -0.004134711 13 6 0.005834450 0.002215062 0.004206974 14 1 -0.002583007 -0.000000700 0.009825521 15 1 -0.003740673 0.008008791 0.002720819 16 1 0.000699369 0.001044397 -0.009226461 ------------------------------------------------------------------- Cartesian Forces: Max 0.009825521 RMS 0.005239592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012706529 RMS 0.005094394 Search for a local minimum. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.02195 0.02227 0.02227 0.02227 0.02290 Eigenvalues --- 0.02346 0.02348 0.02350 0.02459 0.02460 Eigenvalues --- 0.02711 0.02792 0.02858 0.03103 0.04664 Eigenvalues --- 0.05239 0.14036 0.14559 0.15471 0.15553 Eigenvalues --- 0.15719 0.15804 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18079 0.21818 0.33034 0.33657 Eigenvalues --- 0.34777 0.35100 0.36481 0.36500 0.36500 Eigenvalues --- 0.36663 0.36665 0.36666 0.44655 0.47381 Eigenvalues --- 0.47455 0.474551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.91849710D-03 EMin= 2.19460553D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03817823 RMS(Int)= 0.00066078 Iteration 2 RMS(Cart)= 0.00078207 RMS(Int)= 0.00021359 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00021359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 0.00939 0.00000 0.02608 0.02610 2.05615 R2 2.03338 0.00756 0.00000 0.02235 0.02239 2.05577 R3 2.62526 0.01269 0.00000 0.02647 0.02647 2.65173 R4 3.81862 -0.00169 0.00000 0.01679 0.01698 3.83560 R5 4.64329 0.00267 0.00000 0.05457 0.05450 4.69778 R6 4.52114 -0.00021 0.00000 -0.02719 -0.02722 4.49391 R7 4.52114 -0.00021 0.00000 -0.02719 -0.02723 4.49391 R8 4.64329 0.00267 0.00000 0.05455 0.05448 4.69777 R9 2.62522 0.01271 0.00000 0.02650 0.02650 2.65172 R10 2.03307 0.01010 0.00000 0.02731 0.02731 2.06038 R11 2.03338 0.00755 0.00000 0.02234 0.02239 2.05577 R12 2.03005 0.00939 0.00000 0.02608 0.02610 2.05615 R13 3.81857 -0.00169 0.00000 0.01681 0.01700 3.83557 R14 4.52102 -0.00021 0.00000 -0.02712 -0.02715 4.49387 R15 4.64322 0.00267 0.00000 0.05458 0.05451 4.69773 R16 4.64321 0.00267 0.00000 0.05460 0.05453 4.69774 R17 4.52103 -0.00021 0.00000 -0.02712 -0.02715 4.49387 R18 2.03005 0.00939 0.00000 0.02608 0.02610 2.05615 R19 2.03338 0.00755 0.00000 0.02235 0.02239 2.05577 R20 2.62522 0.01271 0.00000 0.02650 0.02650 2.65172 R21 2.62526 0.01269 0.00000 0.02647 0.02647 2.65173 R22 2.03307 0.01010 0.00000 0.02731 0.02731 2.06038 R23 2.03338 0.00756 0.00000 0.02235 0.02239 2.05577 R24 2.03005 0.00939 0.00000 0.02608 0.02610 2.05615 A1 1.98666 -0.00087 0.00000 -0.00920 -0.00933 1.97732 A2 2.07484 -0.00040 0.00000 -0.00753 -0.00766 2.06718 A3 2.07704 0.00147 0.00000 0.00150 0.00134 2.07838 A4 2.10298 -0.00018 0.00000 -0.00226 -0.00282 2.10016 A5 2.06286 -0.00027 0.00000 -0.00878 -0.00941 2.05345 A6 2.06288 -0.00027 0.00000 -0.00879 -0.00942 2.05346 A7 2.07705 0.00147 0.00000 0.00149 0.00134 2.07839 A8 2.07485 -0.00040 0.00000 -0.00754 -0.00767 2.06718 A9 1.98665 -0.00087 0.00000 -0.00920 -0.00933 1.97732 A10 1.98665 -0.00087 0.00000 -0.00920 -0.00933 1.97732 A11 2.07485 -0.00040 0.00000 -0.00754 -0.00767 2.06718 A12 2.07705 0.00147 0.00000 0.00149 0.00134 2.07839 A13 2.10298 -0.00018 0.00000 -0.00226 -0.00281 2.10016 A14 2.06288 -0.00027 0.00000 -0.00879 -0.00942 2.05346 A15 2.06286 -0.00027 0.00000 -0.00878 -0.00941 2.05345 A16 2.07704 0.00147 0.00000 0.00150 0.00135 2.07838 A17 2.07484 -0.00040 0.00000 -0.00753 -0.00766 2.06718 A18 1.98666 -0.00087 0.00000 -0.00920 -0.00933 1.97733 D1 0.62503 0.00177 0.00000 0.06380 0.06373 0.68876 D2 -2.87128 -0.00056 0.00000 -0.00023 -0.00017 -2.87144 D3 -3.10227 0.00185 0.00000 0.03286 0.03277 -3.06950 D4 -0.31539 -0.00048 0.00000 -0.03117 -0.03112 -0.34651 D5 3.10228 -0.00185 0.00000 -0.03288 -0.03279 3.06949 D6 -0.62498 -0.00177 0.00000 -0.06385 -0.06377 -0.68874 D7 0.31541 0.00048 0.00000 0.03115 0.03110 0.34651 D8 2.87133 0.00056 0.00000 0.00018 0.00012 2.87146 D9 -0.62498 -0.00177 0.00000 -0.06385 -0.06377 -0.68874 D10 2.87133 0.00056 0.00000 0.00018 0.00012 2.87146 D11 3.10229 -0.00185 0.00000 -0.03287 -0.03278 3.06950 D12 0.31541 0.00048 0.00000 0.03116 0.03111 0.34652 D13 -3.10227 0.00185 0.00000 0.03287 0.03278 -3.06949 D14 0.62503 0.00177 0.00000 0.06380 0.06372 0.68875 D15 -0.31540 -0.00048 0.00000 -0.03116 -0.03111 -0.34651 D16 -2.87128 -0.00056 0.00000 -0.00023 -0.00017 -2.87144 Item Value Threshold Converged? Maximum Force 0.012707 0.000450 NO RMS Force 0.005094 0.000300 NO Maximum Displacement 0.123534 0.001800 NO RMS Displacement 0.037821 0.001200 NO Predicted change in Energy=-2.574408D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986863 1.217227 0.236820 2 1 0 0.818717 1.299267 1.308682 3 1 0 1.318410 2.147663 -0.219056 4 6 0 1.462974 -0.000043 -0.273712 5 6 0 0.986804 -1.217282 0.236823 6 1 0 1.869648 -0.000049 -1.285335 7 1 0 1.318292 -2.147742 -0.219045 8 1 0 0.818643 -1.299309 1.308682 9 6 0 -0.986856 -1.217223 -0.236820 10 1 0 -0.818701 -1.299259 -1.308679 11 1 0 -1.318391 -2.147667 0.219048 12 6 0 -1.462973 0.000038 0.273713 13 6 0 -0.986811 1.217286 -0.236824 14 1 0 -1.869645 0.000052 1.285337 15 1 0 -1.318311 2.147738 0.219052 16 1 0 -0.818661 1.299315 -1.308686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088068 0.000000 3 H 1.087868 1.817541 0.000000 4 C 1.403236 2.146450 2.153259 0.000000 5 C 2.434509 2.740466 3.411839 1.403231 0.000000 6 H 2.139632 3.085710 2.460382 1.090305 2.139635 7 H 3.411843 3.803340 4.295405 2.153261 1.087867 8 H 2.740463 2.598576 3.803336 2.146445 1.088066 9 C 3.169614 3.461415 4.078851 2.735792 2.029698 10 H 3.461406 4.035351 4.199499 2.822262 2.378055 11 H 4.078851 4.199510 5.059102 3.548393 2.485931 12 C 2.735801 2.822280 3.548409 2.976717 2.735806 13 C 2.029712 2.378075 2.485953 2.735818 3.169640 14 H 3.277277 2.985933 4.127848 3.679264 3.277283 15 H 2.485960 2.544422 2.672870 3.548426 4.078876 16 H 2.378076 3.087333 2.544418 2.822297 3.461440 6 7 8 9 10 6 H 0.000000 7 H 2.460397 0.000000 8 H 3.085711 1.817536 0.000000 9 C 3.277272 2.485938 2.378054 0.000000 10 H 2.985919 2.544399 3.087309 1.088066 0.000000 11 H 4.127835 2.672830 2.544391 1.087868 1.817536 12 C 3.679266 3.548409 2.822275 1.403231 2.146445 13 C 3.277291 4.078876 3.461431 2.434509 2.740462 14 H 4.537694 4.127848 2.985930 2.139635 3.085711 15 H 4.127863 5.059126 4.199524 3.411839 3.803336 16 H 2.985950 4.199534 4.035372 2.740466 2.598574 11 12 13 14 15 11 H 0.000000 12 C 2.153260 0.000000 13 C 3.411843 1.403236 0.000000 14 H 2.460396 1.090305 2.139633 0.000000 15 H 4.295405 2.153261 1.087868 2.460384 0.000000 16 H 3.803339 2.146450 1.088068 3.085710 1.817541 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.982710 1.217332 0.252996 2 1 0 0.796976 1.299350 1.321952 3 1 0 1.321597 2.147806 -0.197373 4 6 0 1.467272 0.000116 -0.249651 5 6 0 0.982913 -1.217177 0.252994 6 1 0 1.890503 0.000157 -1.254459 7 1 0 1.321943 -2.147599 -0.197371 8 1 0 0.797182 -1.299226 1.321947 9 6 0 -0.982703 -1.217330 -0.252996 10 1 0 -0.796960 -1.299343 -1.321949 11 1 0 -1.321578 -2.147811 0.197365 12 6 0 -1.467271 -0.000121 0.249652 13 6 0 -0.982921 1.217179 -0.252995 14 1 0 -1.890500 -0.000155 1.254461 15 1 0 -1.321962 2.147595 0.197378 16 1 0 -0.797201 1.299231 -1.321951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349860 3.8940146 2.3907632 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9963641468 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19751055. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556042452 A.U. after 12 cycles Convg = 0.2546D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003118093 0.000163501 0.004116533 2 1 0.001850245 0.000253911 -0.000045399 3 1 0.000911237 0.000531538 0.000015065 4 6 -0.004874349 0.000004329 -0.001877438 5 6 -0.003120873 -0.000165430 0.004117624 6 1 -0.000224498 -0.000000533 -0.000427927 7 1 0.000911895 -0.000531838 0.000014301 8 1 0.001851059 -0.000253861 -0.000043920 9 6 0.003119349 -0.000166710 -0.004117601 10 1 -0.001850933 -0.000253743 0.000043941 11 1 -0.000912056 -0.000531598 -0.000014498 12 6 0.004874240 0.000003347 0.001877161 13 6 0.003119651 0.000161851 -0.004116168 14 1 0.000224481 -0.000000538 0.000427931 15 1 -0.000911049 0.000531732 -0.000014840 16 1 -0.001850307 0.000254043 0.000045235 ------------------------------------------------------------------- Cartesian Forces: Max 0.004874349 RMS 0.001938023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004512764 RMS 0.001986043 Search for a local minimum. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.58D-03 DEPred=-2.57D-03 R= 6.12D-01 SS= 1.41D+00 RLast= 2.23D-01 DXNew= 5.0454D-01 6.6967D-01 Trust test= 6.12D-01 RLast= 2.23D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.02195 0.02213 0.02228 0.02228 0.02292 Eigenvalues --- 0.02352 0.02353 0.02408 0.02538 0.02570 Eigenvalues --- 0.02741 0.02927 0.03186 0.03836 0.04736 Eigenvalues --- 0.06246 0.13385 0.14245 0.15282 0.15411 Eigenvalues --- 0.15726 0.15778 0.16000 0.16000 0.16000 Eigenvalues --- 0.16142 0.18027 0.20415 0.31125 0.33435 Eigenvalues --- 0.33902 0.35073 0.36155 0.36482 0.36500 Eigenvalues --- 0.36668 0.36670 0.38655 0.44788 0.45145 Eigenvalues --- 0.47350 0.474551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.28702101D-03 EMin= 2.19468415D-02 Quartic linear search produced a step of -0.26099. Iteration 1 RMS(Cart)= 0.04683590 RMS(Int)= 0.00085456 Iteration 2 RMS(Cart)= 0.00136025 RMS(Int)= 0.00012244 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00012244 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05615 -0.00194 -0.00681 0.01537 0.00860 2.06475 R2 2.05577 0.00177 -0.00584 0.01974 0.01400 2.06978 R3 2.65173 0.00038 -0.00691 0.02040 0.01349 2.66522 R4 3.83560 -0.00451 -0.00443 -0.03648 -0.04046 3.79514 R5 4.69778 -0.00174 -0.01422 -0.00255 -0.01694 4.68084 R6 4.49391 0.00310 0.00710 0.07540 0.08243 4.57634 R7 4.49391 0.00310 0.00711 0.07541 0.08243 4.57635 R8 4.69777 -0.00174 -0.01422 -0.00249 -0.01688 4.68089 R9 2.65172 0.00038 -0.00692 0.02043 0.01351 2.66523 R10 2.06038 0.00031 -0.00713 0.02103 0.01391 2.07428 R11 2.05577 0.00177 -0.00584 0.01975 0.01401 2.06978 R12 2.05615 -0.00193 -0.00681 0.01537 0.00861 2.06475 R13 3.83557 -0.00451 -0.00444 -0.03645 -0.04044 3.79513 R14 4.49387 0.00310 0.00709 0.07547 0.08248 4.57635 R15 4.69773 -0.00174 -0.01423 -0.00246 -0.01685 4.68088 R16 4.69774 -0.00174 -0.01423 -0.00251 -0.01691 4.68083 R17 4.49387 0.00310 0.00709 0.07547 0.08247 4.57634 R18 2.05615 -0.00193 -0.00681 0.01537 0.00860 2.06475 R19 2.05577 0.00177 -0.00584 0.01974 0.01400 2.06978 R20 2.65172 0.00038 -0.00692 0.02043 0.01351 2.66523 R21 2.65173 0.00038 -0.00691 0.02040 0.01349 2.66522 R22 2.06038 0.00031 -0.00713 0.02103 0.01391 2.07428 R23 2.05577 0.00177 -0.00584 0.01975 0.01401 2.06978 R24 2.05615 -0.00194 -0.00681 0.01537 0.00860 2.06475 A1 1.97732 -0.00006 0.00244 -0.00928 -0.00691 1.97042 A2 2.06718 0.00105 0.00200 -0.00206 -0.00016 2.06702 A3 2.07838 -0.00165 -0.00035 -0.00704 -0.00755 2.07083 A4 2.10016 0.00411 0.00073 0.01486 0.01567 2.11583 A5 2.05345 -0.00152 0.00246 -0.00470 -0.00227 2.05118 A6 2.05346 -0.00152 0.00246 -0.00471 -0.00228 2.05118 A7 2.07839 -0.00165 -0.00035 -0.00706 -0.00756 2.07083 A8 2.06718 0.00105 0.00200 -0.00207 -0.00017 2.06701 A9 1.97732 -0.00006 0.00244 -0.00928 -0.00691 1.97041 A10 1.97732 -0.00006 0.00244 -0.00928 -0.00691 1.97041 A11 2.06718 0.00105 0.00200 -0.00207 -0.00017 2.06701 A12 2.07839 -0.00165 -0.00035 -0.00705 -0.00755 2.07083 A13 2.10016 0.00411 0.00073 0.01486 0.01567 2.11583 A14 2.05346 -0.00152 0.00246 -0.00471 -0.00228 2.05118 A15 2.05345 -0.00152 0.00246 -0.00470 -0.00227 2.05117 A16 2.07838 -0.00165 -0.00035 -0.00705 -0.00755 2.07083 A17 2.06718 0.00105 0.00200 -0.00206 -0.00016 2.06702 A18 1.97733 -0.00006 0.00244 -0.00928 -0.00691 1.97041 D1 0.68876 -0.00181 -0.01663 -0.01227 -0.02889 0.65986 D2 -2.87144 0.00055 0.00004 0.00069 0.00080 -2.87064 D3 -3.06950 -0.00297 -0.00855 -0.04712 -0.05580 -3.12530 D4 -0.34651 -0.00061 0.00812 -0.03416 -0.02611 -0.37262 D5 3.06949 0.00297 0.00856 0.04714 0.05583 3.12532 D6 -0.68874 0.00181 0.01664 0.01223 0.02886 -0.65988 D7 0.34651 0.00061 -0.00812 0.03418 0.02613 0.37264 D8 2.87146 -0.00055 -0.00003 -0.00073 -0.00083 2.87062 D9 -0.68874 0.00181 0.01664 0.01223 0.02886 -0.65988 D10 2.87146 -0.00055 -0.00003 -0.00073 -0.00083 2.87062 D11 3.06950 0.00297 0.00856 0.04711 0.05579 3.12530 D12 0.34652 0.00061 -0.00812 0.03415 0.02610 0.37262 D13 -3.06949 -0.00297 -0.00856 -0.04715 -0.05583 -3.12532 D14 0.68875 -0.00181 -0.01663 -0.01227 -0.02889 0.65986 D15 -0.34651 -0.00061 0.00812 -0.03419 -0.02614 -0.37264 D16 -2.87144 0.00055 0.00004 0.00069 0.00080 -2.87064 Item Value Threshold Converged? Maximum Force 0.004513 0.000450 NO RMS Force 0.001986 0.000300 NO Maximum Displacement 0.160948 0.001800 NO RMS Displacement 0.047445 0.001200 NO Predicted change in Energy=-1.387372D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968811 1.228902 0.264230 2 1 0 0.838276 1.309672 1.346014 3 1 0 1.326318 2.158043 -0.192411 4 6 0 1.409915 -0.000018 -0.269004 5 6 0 0.968719 -1.228918 0.264214 6 1 0 1.784478 -0.000024 -1.300783 7 1 0 1.326175 -2.158075 -0.192434 8 1 0 0.838199 -1.309690 1.345999 9 6 0 -0.968810 -1.228903 -0.264221 10 1 0 -0.838295 -1.309683 -1.346005 11 1 0 -1.326314 -2.158039 0.192431 12 6 0 -1.409915 0.000026 0.269004 13 6 0 -0.968719 1.228917 -0.264224 14 1 0 -1.784477 0.000044 1.300782 15 1 0 -1.326179 2.158079 0.192413 16 1 0 -0.838181 1.309679 -1.346009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092621 0.000000 3 H 1.095279 1.823368 0.000000 4 C 1.410374 2.156465 2.161037 0.000000 5 C 2.457820 2.762561 3.436261 1.410380 0.000000 6 H 2.150543 3.100989 2.468937 1.097663 2.150549 7 H 3.436258 3.824936 4.316119 2.161039 1.095279 8 H 2.762560 2.619362 3.824937 2.156464 1.092620 9 C 3.174026 3.507532 4.091965 2.677408 2.008298 10 H 3.507549 4.113257 4.247524 2.815955 2.421699 11 H 4.091958 4.247496 5.080662 3.515242 2.477013 12 C 2.677404 2.815934 3.515240 2.870696 2.677354 13 C 2.008304 2.421698 2.477020 2.677350 3.173935 14 H 3.188280 2.931895 4.069845 3.559266 3.188246 15 H 2.476995 2.595276 2.680266 3.515181 4.091877 16 H 2.421695 3.171355 2.595297 2.815879 3.507446 6 7 8 9 10 6 H 0.000000 7 H 2.468940 0.000000 8 H 3.100988 1.823363 0.000000 9 C 3.188291 2.476988 2.421697 0.000000 10 H 2.931926 2.595270 3.171359 1.092620 0.000000 11 H 4.069858 2.680264 2.595290 1.095278 1.823364 12 C 3.559266 3.515184 2.815900 1.410380 2.156466 13 C 3.188235 4.091871 3.507463 2.457820 2.762563 14 H 4.416513 4.069807 2.931873 2.150549 3.100989 15 H 4.069794 5.080578 4.247437 3.436259 3.824937 16 H 2.931843 4.247409 4.113180 2.762558 2.619362 11 12 13 14 15 11 H 0.000000 12 C 2.161041 0.000000 13 C 3.436259 1.410375 0.000000 14 H 2.468943 1.097663 2.150543 0.000000 15 H 4.316119 2.161035 1.095280 2.468934 0.000000 16 H 3.824936 2.156463 1.092621 3.100988 1.823367 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.973171 -1.227295 0.255527 2 1 0 -0.852476 -1.308269 1.338438 3 1 0 -1.328105 -2.155849 -0.204305 4 6 0 -1.407444 0.002347 -0.281636 5 6 0 -0.969016 1.230521 0.255523 6 1 0 -1.772740 0.002961 -1.316731 7 1 0 -1.320827 2.160264 -0.204308 8 1 0 -0.848068 1.311089 1.338435 9 6 0 0.973171 1.227298 -0.255518 10 1 0 0.852494 1.308283 -1.338429 11 1 0 1.328101 2.155847 0.204325 12 6 0 1.407444 -0.002354 0.281635 13 6 0 0.969017 -1.230518 -0.255532 14 1 0 1.772740 -0.002980 1.316731 15 1 0 1.320830 -2.160266 0.204288 16 1 0 0.848050 -1.311076 -1.338444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4297622 4.0414157 2.4376443 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3339412155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19751046. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555923409 A.U. after 13 cycles Convg = 0.5788D-08 -V/T = 2.0108 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 0.000227064 -0.002857221 -0.003915251 2 1 -0.000445153 -0.000424640 -0.003115835 3 1 -0.001091796 -0.003679353 0.001452700 4 6 0.006618746 -0.000003363 0.000745910 5 6 0.000240235 0.002861448 -0.003915650 6 1 -0.001764731 -0.000000332 0.004428766 7 1 -0.001090325 0.003679984 0.001452754 8 1 -0.000446976 0.000425474 -0.003115738 9 6 -0.000225532 0.002859406 0.003917259 10 1 0.000445761 0.000424728 0.003114825 11 1 0.001091174 0.003678979 -0.001452397 12 6 -0.006618773 -0.000000276 -0.000745795 13 6 -0.000241705 -0.002858998 0.003913520 14 1 0.001764718 -0.000000058 -0.004428770 15 1 0.001090929 -0.003680388 -0.001453078 16 1 0.000446363 -0.000425390 0.003116780 ------------------------------------------------------------------- Cartesian Forces: Max 0.006618773 RMS 0.002646310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006288076 RMS 0.002994139 Search for a local minimum. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.19D-04 DEPred=-1.39D-03 R=-8.58D-02 Trust test=-8.58D-02 RLast= 2.31D-01 DXMaxT set to 2.52D-01 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.51355. Iteration 1 RMS(Cart)= 0.02446763 RMS(Int)= 0.00024319 Iteration 2 RMS(Cart)= 0.00032547 RMS(Int)= 0.00003897 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06475 -0.00131 -0.00442 0.00000 -0.00443 2.06032 R2 2.06978 -0.00475 -0.00719 0.00000 -0.00722 2.06256 R3 2.66522 -0.00628 -0.00693 0.00000 -0.00693 2.65829 R4 3.79514 0.00382 0.02078 0.00000 0.02064 3.81579 R5 4.68084 0.00111 0.00870 0.00000 0.00875 4.68959 R6 4.57634 -0.00308 -0.04233 0.00000 -0.04231 4.53403 R7 4.57635 -0.00308 -0.04233 0.00000 -0.04231 4.53403 R8 4.68089 0.00110 0.00867 0.00000 0.00872 4.68961 R9 2.66523 -0.00629 -0.00694 0.00000 -0.00694 2.65829 R10 2.07428 -0.00476 -0.00714 0.00000 -0.00714 2.06714 R11 2.06978 -0.00475 -0.00719 0.00000 -0.00722 2.06255 R12 2.06475 -0.00131 -0.00442 0.00000 -0.00443 2.06032 R13 3.79513 0.00382 0.02077 0.00000 0.02064 3.81577 R14 4.57635 -0.00308 -0.04236 0.00000 -0.04233 4.53402 R15 4.68088 0.00110 0.00865 0.00000 0.00870 4.68958 R16 4.68083 0.00111 0.00869 0.00000 0.00874 4.68956 R17 4.57634 -0.00308 -0.04235 0.00000 -0.04233 4.53401 R18 2.06475 -0.00131 -0.00442 0.00000 -0.00443 2.06032 R19 2.06978 -0.00475 -0.00719 0.00000 -0.00722 2.06255 R20 2.66523 -0.00628 -0.00694 0.00000 -0.00694 2.65829 R21 2.66522 -0.00629 -0.00693 0.00000 -0.00693 2.65829 R22 2.07428 -0.00476 -0.00714 0.00000 -0.00714 2.06714 R23 2.06978 -0.00475 -0.00719 0.00000 -0.00722 2.06256 R24 2.06475 -0.00131 -0.00442 0.00000 -0.00443 2.06032 A1 1.97042 0.00041 0.00355 0.00000 0.00357 1.97399 A2 2.06702 -0.00118 0.00008 0.00000 0.00012 2.06713 A3 2.07083 0.00011 0.00387 0.00000 0.00393 2.07476 A4 2.11583 -0.00584 -0.00805 0.00000 -0.00803 2.10780 A5 2.05118 0.00235 0.00117 0.00000 0.00122 2.05239 A6 2.05118 0.00235 0.00117 0.00000 0.00122 2.05240 A7 2.07083 0.00012 0.00388 0.00000 0.00394 2.07476 A8 2.06701 -0.00118 0.00009 0.00000 0.00012 2.06713 A9 1.97041 0.00041 0.00355 0.00000 0.00357 1.97398 A10 1.97041 0.00041 0.00355 0.00000 0.00357 1.97398 A11 2.06701 -0.00118 0.00009 0.00000 0.00012 2.06713 A12 2.07083 0.00011 0.00388 0.00000 0.00393 2.07477 A13 2.11583 -0.00584 -0.00805 0.00000 -0.00803 2.10780 A14 2.05118 0.00235 0.00117 0.00000 0.00122 2.05240 A15 2.05117 0.00235 0.00117 0.00000 0.00122 2.05239 A16 2.07083 0.00012 0.00388 0.00000 0.00393 2.07476 A17 2.06702 -0.00118 0.00008 0.00000 0.00012 2.06713 A18 1.97041 0.00041 0.00355 0.00000 0.00357 1.97399 D1 0.65986 0.00288 0.01484 0.00000 0.01484 0.67470 D2 -2.87064 0.00018 -0.00041 0.00000 -0.00044 -2.87107 D3 -3.12530 0.00197 0.02866 0.00000 0.02870 -3.09661 D4 -0.37262 -0.00073 0.01341 0.00000 0.01342 -0.35920 D5 3.12532 -0.00197 -0.02867 0.00000 -0.02871 3.09661 D6 -0.65988 -0.00288 -0.01482 0.00000 -0.01482 -0.67471 D7 0.37264 0.00073 -0.01342 0.00000 -0.01343 0.35920 D8 2.87062 -0.00018 0.00043 0.00000 0.00045 2.87107 D9 -0.65988 -0.00288 -0.01482 0.00000 -0.01482 -0.67471 D10 2.87062 -0.00018 0.00043 0.00000 0.00045 2.87107 D11 3.12530 -0.00197 -0.02865 0.00000 -0.02869 3.09660 D12 0.37262 0.00073 -0.01340 0.00000 -0.01342 0.35920 D13 -3.12532 0.00197 0.02867 0.00000 0.02871 -3.09661 D14 0.65986 0.00288 0.01484 0.00000 0.01484 0.67470 D15 -0.37264 -0.00073 0.01342 0.00000 0.01344 -0.35921 D16 -2.87064 0.00018 -0.00041 0.00000 -0.00044 -2.87108 Item Value Threshold Converged? Maximum Force 0.006288 0.000450 NO RMS Force 0.002994 0.000300 NO Maximum Displacement 0.083370 0.001800 NO RMS Displacement 0.024416 0.001200 NO Predicted change in Energy=-7.074945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978177 1.222914 0.250122 2 1 0 0.828232 1.304311 1.326966 3 1 0 1.322250 2.152957 -0.205851 4 6 0 1.437419 -0.000031 -0.271732 5 6 0 0.978102 -1.222950 0.250116 6 1 0 1.828595 -0.000037 -1.293281 7 1 0 1.322120 -2.153014 -0.205856 8 1 0 0.828156 -1.304342 1.326959 9 6 0 -0.978173 -1.222912 -0.250118 10 1 0 -0.828232 -1.304313 -1.326960 11 1 0 -1.322238 -2.152958 0.205856 12 6 0 -1.437419 0.000033 0.271732 13 6 0 -0.978106 1.222951 -0.250121 14 1 0 -1.828594 0.000048 1.293282 15 1 0 -1.322131 2.153014 0.205850 16 1 0 -0.828157 1.304339 -1.326965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090276 0.000000 3 H 1.091457 1.820379 0.000000 4 C 1.406708 2.151337 2.157073 0.000000 5 C 2.445863 2.751202 3.423900 1.406708 0.000000 6 H 2.144974 3.093177 2.464604 1.093884 2.144978 7 H 3.423901 3.813996 4.305971 2.157074 1.091457 8 H 2.751201 2.608653 3.813994 2.151334 1.090274 9 C 3.171688 3.483841 4.085389 2.707580 2.019218 10 H 3.483845 4.073342 4.223053 2.819191 2.399298 11 H 4.085385 4.223046 5.069884 3.532548 2.481619 12 C 2.707583 2.819190 3.532555 2.925756 2.707562 13 C 2.019229 2.399308 2.481634 2.707566 3.171658 14 H 3.234431 2.959892 4.100028 3.621617 3.234418 15 H 2.481625 2.569292 2.676238 3.532535 4.085359 16 H 2.399307 3.128414 2.569299 2.819173 3.483812 6 7 8 9 10 6 H 0.000000 7 H 2.464614 0.000000 8 H 3.093178 1.820375 0.000000 9 C 3.234434 2.481611 2.399297 0.000000 10 H 2.959899 2.569276 3.128404 1.090274 0.000000 11 H 4.100028 2.676216 2.569283 1.091456 1.820375 12 C 3.621618 3.532528 2.819171 1.406708 2.151335 13 C 3.234417 4.085356 3.483816 2.445863 2.751201 14 H 4.479436 4.100011 2.959880 2.144978 3.093178 15 H 4.100012 5.069856 4.223024 3.423900 3.813994 16 H 2.959876 4.223016 4.073316 2.751201 2.608652 11 12 13 14 15 11 H 0.000000 12 C 2.157075 0.000000 13 C 3.423901 1.406708 0.000000 14 H 2.464615 1.093884 2.144974 0.000000 15 H 4.305971 2.157072 1.091458 2.464604 0.000000 16 H 3.813995 2.151336 1.090276 3.093177 1.820379 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.977176 -1.222776 0.254662 2 1 0 -0.822242 -1.304197 1.330797 3 1 0 -1.323495 -2.152770 -0.199709 4 6 0 -1.438666 0.000234 -0.265051 5 6 0 -0.976757 1.223088 0.254659 6 1 0 -1.834584 0.000297 -1.284772 7 1 0 -1.322759 2.153201 -0.199709 8 1 0 -0.821799 1.304456 1.330794 9 6 0 0.977172 1.222776 -0.254657 10 1 0 0.822242 1.304200 -1.330792 11 1 0 1.323483 2.152772 0.199715 12 6 0 1.438666 -0.000235 0.265051 13 6 0 0.976761 -1.223087 -0.254664 14 1 0 1.834582 -0.000308 1.284773 15 1 0 1.322771 -2.153199 0.199703 16 1 0 0.821800 -1.304452 -1.330800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4827631 3.9643670 2.4133974 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1469157765 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19751055. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556709419 A.U. after 11 cycles Convg = 0.5954D-08 -V/T = 2.0105 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 -0.001670231 -0.001291470 0.000265666 2 1 0.000800349 -0.000095518 -0.001546588 3 1 -0.000048640 -0.001543022 0.000718204 4 6 0.000339109 0.000000561 -0.000549988 5 6 -0.001669335 0.001289863 0.000265613 6 1 -0.001040315 -0.000000363 0.001938686 7 1 -0.000047567 0.001543002 0.000717972 8 1 0.000800331 0.000095648 -0.001545543 9 6 0.001671621 0.001290920 -0.000265267 10 1 -0.000800441 0.000095639 0.001545361 11 1 0.000047914 0.001542813 -0.000717738 12 6 -0.000339155 0.000001585 0.000549902 13 6 0.001667956 -0.001290519 -0.000265854 14 1 0.001040303 -0.000000374 -0.001938697 15 1 0.000048303 -0.001543250 -0.000718441 16 1 -0.000800203 -0.000095515 0.001546712 ------------------------------------------------------------------- Cartesian Forces: Max 0.001938697 RMS 0.001044531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002918675 RMS 0.001135915 Search for a local minimum. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 Use linear search instead of GDIIS. Eigenvalues --- 0.02195 0.02227 0.02227 0.02237 0.02291 Eigenvalues --- 0.02351 0.02352 0.02381 0.02518 0.02620 Eigenvalues --- 0.02759 0.02952 0.03231 0.04342 0.04768 Eigenvalues --- 0.07808 0.13670 0.14326 0.15337 0.15451 Eigenvalues --- 0.15758 0.15780 0.16000 0.16000 0.16000 Eigenvalues --- 0.16514 0.18068 0.26403 0.33107 0.33726 Eigenvalues --- 0.34446 0.35038 0.36482 0.36500 0.36665 Eigenvalues --- 0.36667 0.36822 0.39006 0.44740 0.47369 Eigenvalues --- 0.47455 0.491061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.75925957D-04 EMin= 2.19467768D-02 Quartic linear search produced a step of 0.00280. Iteration 1 RMS(Cart)= 0.00809732 RMS(Int)= 0.00005288 Iteration 2 RMS(Cart)= 0.00004039 RMS(Int)= 0.00003556 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06032 -0.00177 0.00001 -0.00373 -0.00372 2.05660 R2 2.06256 -0.00130 0.00002 -0.00334 -0.00331 2.05924 R3 2.65829 -0.00292 0.00002 -0.00495 -0.00494 2.65336 R4 3.81579 -0.00060 -0.00006 -0.01358 -0.01361 3.80217 R5 4.68959 -0.00055 -0.00002 -0.00268 -0.00272 4.68688 R6 4.53403 0.00022 0.00011 0.00812 0.00822 4.54226 R7 4.53403 0.00022 0.00011 0.00811 0.00822 4.54225 R8 4.68961 -0.00055 -0.00002 -0.00279 -0.00282 4.68678 R9 2.65829 -0.00292 0.00002 -0.00495 -0.00494 2.65336 R10 2.06714 -0.00218 0.00002 -0.00476 -0.00474 2.06240 R11 2.06255 -0.00130 0.00002 -0.00334 -0.00331 2.05924 R12 2.06032 -0.00177 0.00001 -0.00373 -0.00372 2.05660 R13 3.81577 -0.00060 -0.00006 -0.01359 -0.01362 3.80215 R14 4.53402 0.00022 0.00011 0.00812 0.00823 4.54225 R15 4.68958 -0.00055 -0.00002 -0.00279 -0.00282 4.68676 R16 4.68956 -0.00055 -0.00002 -0.00268 -0.00271 4.68685 R17 4.53401 0.00022 0.00011 0.00813 0.00824 4.54225 R18 2.06032 -0.00177 0.00001 -0.00373 -0.00372 2.05660 R19 2.06255 -0.00130 0.00002 -0.00333 -0.00331 2.05924 R20 2.65829 -0.00292 0.00002 -0.00495 -0.00493 2.65336 R21 2.65829 -0.00292 0.00002 -0.00496 -0.00494 2.65336 R22 2.06714 -0.00218 0.00002 -0.00476 -0.00474 2.06240 R23 2.06256 -0.00130 0.00002 -0.00334 -0.00332 2.05924 R24 2.06032 -0.00177 0.00001 -0.00373 -0.00372 2.05660 A1 1.97399 0.00017 -0.00001 -0.00262 -0.00271 1.97128 A2 2.06713 -0.00005 0.00000 -0.00304 -0.00311 2.06403 A3 2.07476 -0.00084 -0.00001 -0.00604 -0.00612 2.06864 A4 2.10780 -0.00065 0.00002 -0.00455 -0.00454 2.10326 A5 2.05239 0.00032 0.00000 0.00065 0.00063 2.05302 A6 2.05240 0.00032 0.00000 0.00064 0.00063 2.05302 A7 2.07476 -0.00084 -0.00001 -0.00602 -0.00611 2.06866 A8 2.06713 -0.00005 0.00000 -0.00303 -0.00310 2.06403 A9 1.97398 0.00017 -0.00001 -0.00261 -0.00270 1.97128 A10 1.97398 0.00017 -0.00001 -0.00262 -0.00271 1.97128 A11 2.06713 -0.00005 0.00000 -0.00304 -0.00311 2.06402 A12 2.07477 -0.00084 -0.00001 -0.00604 -0.00612 2.06864 A13 2.10780 -0.00065 0.00002 -0.00455 -0.00454 2.10326 A14 2.05240 0.00032 0.00000 0.00064 0.00063 2.05302 A15 2.05239 0.00032 0.00000 0.00065 0.00063 2.05302 A16 2.07476 -0.00084 -0.00001 -0.00602 -0.00610 2.06866 A17 2.06713 -0.00005 0.00000 -0.00303 -0.00310 2.06403 A18 1.97399 0.00017 -0.00001 -0.00261 -0.00270 1.97129 D1 0.67470 0.00038 -0.00004 0.01260 0.01254 0.68724 D2 -2.87107 0.00041 0.00000 0.00390 0.00389 -2.86719 D3 -3.09661 -0.00077 -0.00008 -0.00793 -0.00799 -3.10460 D4 -0.35920 -0.00073 -0.00004 -0.01663 -0.01665 -0.37584 D5 3.09661 0.00077 0.00008 0.00788 0.00795 3.10456 D6 -0.67471 -0.00038 0.00004 -0.01260 -0.01254 -0.68725 D7 0.35920 0.00073 0.00004 0.01658 0.01660 0.37580 D8 2.87107 -0.00041 0.00000 -0.00390 -0.00389 2.86719 D9 -0.67471 -0.00038 0.00004 -0.01260 -0.01254 -0.68725 D10 2.87107 -0.00041 0.00000 -0.00391 -0.00389 2.86718 D11 3.09660 0.00077 0.00008 0.00794 0.00800 3.10461 D12 0.35920 0.00073 0.00004 0.01664 0.01665 0.37585 D13 -3.09661 -0.00076 -0.00008 -0.00787 -0.00794 -3.10455 D14 0.67470 0.00038 -0.00004 0.01260 0.01254 0.68724 D15 -0.35921 -0.00073 -0.00004 -0.01657 -0.01659 -0.37580 D16 -2.87108 0.00041 0.00000 0.00390 0.00389 -2.86719 Item Value Threshold Converged? Maximum Force 0.002919 0.000450 NO RMS Force 0.001136 0.000300 NO Maximum Displacement 0.018065 0.001800 NO RMS Displacement 0.008123 0.001200 NO Predicted change in Energy=-1.379164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.973869 1.219027 0.252261 2 1 0 0.834914 1.298778 1.328712 3 1 0 1.326175 2.145535 -0.200420 4 6 0 1.434859 -0.000063 -0.270037 5 6 0 0.973861 -1.219141 0.252282 6 1 0 1.819036 -0.000072 -1.291559 7 1 0 1.326121 -2.145664 -0.200398 8 1 0 0.834905 -1.298880 1.328733 9 6 0 -0.973861 -1.219025 -0.252265 10 1 0 -0.834910 -1.298771 -1.328716 11 1 0 -1.326167 -2.145536 0.200409 12 6 0 -1.434860 0.000062 0.270037 13 6 0 -0.973869 1.219142 -0.252278 14 1 0 -1.819036 0.000067 1.291558 15 1 0 -1.326129 2.145663 0.200408 16 1 0 -0.834907 1.298887 -1.328728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088308 0.000000 3 H 1.089705 1.815648 0.000000 4 C 1.404096 2.145442 2.149476 0.000000 5 C 2.438167 2.741883 3.413225 1.404097 0.000000 6 H 2.141002 3.085664 2.457056 1.091375 2.141003 7 H 3.413228 3.800479 4.291199 2.149483 1.089703 8 H 2.741889 2.597658 3.800480 2.145445 1.088308 9 C 3.161059 3.480013 4.075919 2.699652 2.012012 10 H 3.480011 4.074003 4.219785 2.821223 2.403654 11 H 4.075921 4.219791 5.060520 3.528121 2.480127 12 C 2.699660 2.821229 3.528129 2.920097 2.699761 13 C 2.012024 2.403657 2.480140 2.699768 3.161243 14 H 3.219677 2.954909 4.089179 3.609213 3.219758 15 H 2.480188 2.580773 2.682420 3.528245 4.076095 16 H 2.403659 3.138517 2.580730 2.821336 3.480187 6 7 8 9 10 6 H 0.000000 7 H 2.457064 0.000000 8 H 3.085668 1.815648 0.000000 9 C 3.219666 2.480175 2.403657 0.000000 10 H 2.954899 2.580773 3.138522 1.088308 0.000000 11 H 4.089167 2.682402 2.580731 1.089705 1.815646 12 C 3.609213 3.528238 2.821333 1.404098 2.145441 13 C 3.219768 4.076097 3.480186 2.438167 2.741882 14 H 4.461846 4.089268 2.955004 2.141004 3.085664 15 H 4.089279 5.060688 4.219959 3.413229 3.800479 16 H 2.955011 4.219965 4.074158 2.741890 2.597657 11 12 13 14 15 11 H 0.000000 12 C 2.149477 0.000000 13 C 3.413224 1.404095 0.000000 14 H 2.457059 1.091375 2.141001 0.000000 15 H 4.291199 2.149483 1.089703 2.457061 0.000000 16 H 3.800479 2.145446 1.088308 3.085667 1.815650 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.972302 1.219966 -0.253760 2 1 0 -0.831628 1.299568 -1.329999 3 1 0 -1.324401 2.146820 0.198372 4 6 0 -1.435269 0.001330 0.267848 5 6 0 -0.974656 -1.218201 -0.253753 6 1 0 -1.821003 0.001706 1.288783 7 1 0 -1.328503 -2.144377 0.198400 8 1 0 -0.834134 -1.298088 -1.329990 9 6 0 0.972294 -1.219965 0.253764 10 1 0 0.831624 -1.299562 1.330003 11 1 0 1.324393 -2.146822 -0.198361 12 6 0 1.435269 -0.001332 -0.267848 13 6 0 0.974663 1.218201 0.253749 14 1 0 1.821004 -0.001712 -1.288782 15 1 0 1.328510 2.144375 -0.198410 16 1 0 0.834137 1.298094 1.329985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5071843 3.9808874 2.4272100 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6668849475 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19751055. SCF Done: E(RB3LYP) = -234.556852391 A.U. after 12 cycles Convg = 0.6376D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001185113 0.000360223 -0.000331352 2 1 -0.000242479 0.000055163 -0.000179651 3 1 -0.000245129 -0.000110533 0.000139568 4 6 0.000604067 0.000003787 -0.000828803 5 6 -0.001200643 -0.000354066 -0.000333715 6 1 -0.000220101 0.000000047 0.000444375 7 1 -0.000246159 0.000109382 0.000138309 8 1 -0.000241562 -0.000055445 -0.000178654 9 6 0.001186647 -0.000360984 0.000332052 10 1 0.000242606 -0.000055184 0.000179314 11 1 0.000244872 0.000110477 -0.000139509 12 6 -0.000603862 -0.000001927 0.000828911 13 6 0.001198912 0.000353292 0.000332932 14 1 0.000220104 -0.000000279 -0.000444408 15 1 0.000246415 -0.000109429 -0.000138394 16 1 0.000241425 0.000055476 0.000179024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200643 RMS 0.000456010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000488769 RMS 0.000209089 Search for a local minimum. Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.43D-04 DEPred=-1.38D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 5.68D-02 DXNew= 4.2426D-01 1.7030D-01 Trust test= 1.04D+00 RLast= 5.68D-02 DXMaxT set to 2.52D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.02194 0.02221 0.02227 0.02227 0.02290 Eigenvalues --- 0.02322 0.02351 0.02352 0.02532 0.02786 Eigenvalues --- 0.03004 0.03182 0.03304 0.03663 0.04817 Eigenvalues --- 0.07383 0.13679 0.14272 0.15304 0.15424 Eigenvalues --- 0.15756 0.15900 0.16000 0.16000 0.16000 Eigenvalues --- 0.16491 0.18098 0.26314 0.33002 0.33680 Eigenvalues --- 0.34210 0.35015 0.35927 0.36482 0.36500 Eigenvalues --- 0.36664 0.36666 0.39482 0.44773 0.47370 Eigenvalues --- 0.47455 0.522861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.91263216D-05 EMin= 2.19424127D-02 Quartic linear search produced a step of 0.03755. Iteration 1 RMS(Cart)= 0.00289097 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05660 0.00005 -0.00014 -0.00011 -0.00025 2.05636 R2 2.05924 -0.00004 -0.00012 -0.00034 -0.00046 2.05878 R3 2.65336 0.00039 -0.00019 0.00069 0.00051 2.65386 R4 3.80217 -0.00038 -0.00051 -0.01131 -0.01182 3.79035 R5 4.68688 -0.00032 -0.00010 -0.00936 -0.00946 4.67742 R6 4.54226 -0.00036 0.00031 -0.00980 -0.00949 4.53277 R7 4.54225 -0.00036 0.00031 -0.00974 -0.00944 4.53282 R8 4.68678 -0.00030 -0.00011 -0.00864 -0.00874 4.67804 R9 2.65336 0.00040 -0.00019 0.00071 0.00052 2.65388 R10 2.06240 -0.00049 -0.00018 -0.00151 -0.00169 2.06071 R11 2.05924 -0.00003 -0.00012 -0.00031 -0.00043 2.05881 R12 2.05660 0.00006 -0.00014 -0.00010 -0.00024 2.05636 R13 3.80215 -0.00038 -0.00051 -0.01132 -0.01183 3.79032 R14 4.54225 -0.00036 0.00031 -0.00976 -0.00945 4.53280 R15 4.68676 -0.00030 -0.00011 -0.00863 -0.00874 4.67802 R16 4.68685 -0.00032 -0.00010 -0.00935 -0.00945 4.67740 R17 4.54225 -0.00036 0.00031 -0.00981 -0.00950 4.53275 R18 2.05660 0.00006 -0.00014 -0.00010 -0.00024 2.05636 R19 2.05924 -0.00004 -0.00012 -0.00033 -0.00046 2.05878 R20 2.65336 0.00040 -0.00019 0.00069 0.00051 2.65387 R21 2.65336 0.00040 -0.00019 0.00071 0.00052 2.65388 R22 2.06240 -0.00049 -0.00018 -0.00151 -0.00169 2.06071 R23 2.05924 -0.00003 -0.00012 -0.00031 -0.00043 2.05881 R24 2.05660 0.00006 -0.00014 -0.00010 -0.00024 2.05636 A1 1.97128 -0.00011 -0.00010 -0.00109 -0.00120 1.97008 A2 2.06403 0.00001 -0.00012 0.00001 -0.00011 2.06391 A3 2.06864 0.00006 -0.00023 0.00016 -0.00008 2.06857 A4 2.10326 -0.00017 -0.00017 -0.00136 -0.00153 2.10173 A5 2.05302 0.00008 0.00002 0.00022 0.00025 2.05327 A6 2.05302 0.00008 0.00002 0.00022 0.00024 2.05326 A7 2.06866 0.00005 -0.00023 0.00005 -0.00019 2.06847 A8 2.06403 0.00001 -0.00012 -0.00006 -0.00018 2.06385 A9 1.97128 -0.00011 -0.00010 -0.00115 -0.00125 1.97003 A10 1.97128 -0.00011 -0.00010 -0.00110 -0.00120 1.97008 A11 2.06402 0.00001 -0.00012 0.00001 -0.00012 2.06391 A12 2.06864 0.00006 -0.00023 0.00015 -0.00008 2.06856 A13 2.10326 -0.00017 -0.00017 -0.00136 -0.00153 2.10173 A14 2.05302 0.00008 0.00002 0.00022 0.00024 2.05327 A15 2.05302 0.00008 0.00002 0.00022 0.00024 2.05326 A16 2.06866 0.00005 -0.00023 0.00005 -0.00018 2.06847 A17 2.06403 0.00001 -0.00012 -0.00006 -0.00018 2.06386 A18 1.97129 -0.00011 -0.00010 -0.00115 -0.00125 1.97003 D1 0.68724 0.00003 0.00047 0.00098 0.00145 0.68870 D2 -2.86719 0.00002 0.00015 -0.00138 -0.00124 -2.86842 D3 -3.10460 -0.00007 -0.00030 -0.00091 -0.00121 -3.10581 D4 -0.37584 -0.00008 -0.00063 -0.00327 -0.00389 -0.37974 D5 3.10456 0.00008 0.00030 0.00127 0.00157 3.10613 D6 -0.68725 -0.00003 -0.00047 -0.00101 -0.00148 -0.68872 D7 0.37580 0.00009 0.00062 0.00364 0.00426 0.38006 D8 2.86719 -0.00002 -0.00015 0.00136 0.00121 2.86840 D9 -0.68725 -0.00003 -0.00047 -0.00099 -0.00146 -0.68871 D10 2.86718 -0.00002 -0.00015 0.00137 0.00123 2.86841 D11 3.10461 0.00007 0.00030 0.00091 0.00121 3.10582 D12 0.37585 0.00008 0.00063 0.00327 0.00390 0.37975 D13 -3.10455 -0.00008 -0.00030 -0.00127 -0.00157 -3.10612 D14 0.68724 0.00003 0.00047 0.00099 0.00146 0.68871 D15 -0.37580 -0.00009 -0.00062 -0.00363 -0.00426 -0.38005 D16 -2.86719 0.00002 0.00015 -0.00137 -0.00122 -2.86841 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.007298 0.001800 NO RMS Displacement 0.002891 0.001200 NO Predicted change in Energy=-1.977375D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971009 1.218987 0.251772 2 1 0 0.832579 1.298331 1.328189 3 1 0 1.324218 2.145661 -0.199276 4 6 0 1.432872 0.000140 -0.271040 5 6 0 0.970542 -1.218588 0.251662 6 1 0 1.815177 0.000113 -1.292311 7 1 0 1.323699 -2.145316 -0.199349 8 1 0 0.832124 -1.297925 1.328083 9 6 0 -0.971002 -1.218987 -0.251765 10 1 0 -0.832587 -1.298338 -1.328183 11 1 0 -1.324217 -2.145657 0.199289 12 6 0 -1.432871 -0.000135 0.271040 13 6 0 -0.970549 1.218588 -0.251671 14 1 0 -1.815174 -0.000102 1.292312 15 1 0 -1.323700 2.145320 0.199335 16 1 0 -0.832118 1.297919 -1.328091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088178 0.000000 3 H 1.089462 1.814615 0.000000 4 C 1.404364 2.145504 2.149469 0.000000 5 C 2.437575 2.740954 3.412712 1.404374 0.000000 6 H 2.140670 3.085108 2.457467 1.090482 2.140676 7 H 3.412687 3.799115 4.290977 2.149428 1.089475 8 H 2.740909 2.596257 3.799115 2.145476 1.088180 9 C 3.157321 3.476500 4.073285 2.695414 2.005750 10 H 3.476513 4.070845 4.217508 2.817073 2.398655 11 H 4.073284 4.217492 5.058506 3.525223 2.475504 12 C 2.695416 2.817063 3.525221 2.916562 2.694698 13 C 2.005767 2.398664 2.475513 2.694703 3.156106 14 H 3.214299 2.949206 4.084718 3.604702 3.213701 15 H 2.475183 2.577061 2.677753 3.524449 4.072120 16 H 2.398638 3.134811 2.577340 2.816340 3.475343 6 7 8 9 10 6 H 0.000000 7 H 2.457434 0.000000 8 H 3.085087 1.814598 0.000000 9 C 3.214302 2.475174 2.398628 0.000000 10 H 2.949223 2.577054 3.134807 1.088179 0.000000 11 H 4.084727 2.677755 2.577330 1.089462 1.814613 12 C 3.604703 3.524449 2.816345 1.404367 2.145504 13 C 3.213702 4.072120 3.475355 2.437575 2.740954 14 H 4.456425 4.084057 2.948527 2.140672 3.085107 15 H 4.084051 5.057393 4.216348 3.412689 3.799116 16 H 2.948518 4.216334 4.069812 2.740909 2.596257 11 12 13 14 15 11 H 0.000000 12 C 2.149469 0.000000 13 C 3.412710 1.404371 0.000000 14 H 2.457467 1.090482 2.140673 0.000000 15 H 4.290977 2.149428 1.089474 2.457434 0.000000 16 H 3.799114 2.145477 1.088180 3.085088 1.814599 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.978643 -1.212401 0.254000 2 1 0 -0.838187 -1.292777 1.330077 3 1 0 -1.339199 -2.136621 -0.196272 4 6 0 -1.433483 0.009594 -0.267621 5 6 0 -0.961659 1.225115 0.254066 6 1 0 -1.818213 0.012303 -1.287977 7 1 0 -1.309603 2.154254 -0.196034 8 1 0 -0.820139 1.303417 1.330159 9 6 0 0.978637 1.212403 -0.253991 10 1 0 0.838196 1.292785 -1.330071 11 1 0 1.339198 2.136618 0.196286 12 6 0 1.433481 -0.009597 0.267622 13 6 0 0.961666 -1.225114 -0.254075 14 1 0 1.818211 -0.012312 1.287978 15 1 0 1.309604 -2.154257 0.196020 16 1 0 0.820134 -1.303409 -1.330167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5090555 3.9965803 2.4335199 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8586462911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19751055. SCF Done: E(RB3LYP) = -234.556885493 A.U. after 12 cycles Convg = 0.8821D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001191611 0.000260460 -0.000319686 2 1 -0.000114242 0.000018922 -0.000039826 3 1 -0.000189089 0.000040267 -0.000005774 4 6 0.000620793 -0.000019146 -0.000145096 5 6 -0.001099181 -0.000305661 -0.000307370 6 1 0.000054626 -0.000000994 -0.000058577 7 1 -0.000179948 -0.000032393 0.000002389 8 1 -0.000120728 -0.000016809 -0.000044776 9 6 0.001193949 -0.000260862 0.000319048 10 1 0.000114059 -0.000018938 0.000040022 11 1 0.000189250 -0.000040332 0.000005813 12 6 -0.000621008 0.000020417 0.000144865 13 6 0.001096955 0.000304970 0.000308265 14 1 -0.000054621 0.000001062 0.000058577 15 1 0.000179823 0.000032300 -0.000002408 16 1 0.000120972 0.000016737 0.000044532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193949 RMS 0.000382015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000466200 RMS 0.000184841 Search for a local minimum. Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -3.31D-05 DEPred=-1.98D-05 R= 1.67D+00 SS= 1.41D+00 RLast= 3.28D-02 DXNew= 4.2426D-01 9.8492D-02 Trust test= 1.67D+00 RLast= 3.28D-02 DXMaxT set to 2.52D-01 Eigenvalues --- 0.00615 0.02205 0.02227 0.02227 0.02285 Eigenvalues --- 0.02351 0.02352 0.02437 0.02536 0.02683 Eigenvalues --- 0.02790 0.03012 0.03236 0.03513 0.04822 Eigenvalues --- 0.07907 0.13660 0.14263 0.15294 0.15417 Eigenvalues --- 0.15754 0.15946 0.16000 0.16000 0.16046 Eigenvalues --- 0.16782 0.18091 0.26550 0.32985 0.33673 Eigenvalues --- 0.34775 0.35006 0.36460 0.36500 0.36665 Eigenvalues --- 0.36666 0.39073 0.41096 0.44771 0.47370 Eigenvalues --- 0.47490 0.535581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.25677197D-05. DIIS coeffs: 3.41165 -2.41165 Iteration 1 RMS(Cart)= 0.01226908 RMS(Int)= 0.00007325 Iteration 2 RMS(Cart)= 0.00007676 RMS(Int)= 0.00003671 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003671 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05636 0.00014 -0.00059 0.00029 -0.00031 2.05605 R2 2.05878 0.00013 -0.00111 0.00121 0.00010 2.05889 R3 2.65386 0.00047 0.00122 0.00230 0.00352 2.65738 R4 3.79035 -0.00028 -0.02852 -0.02581 -0.05432 3.73603 R5 4.67742 -0.00015 -0.02281 -0.01286 -0.03567 4.64175 R6 4.53277 -0.00030 -0.02288 -0.01280 -0.03569 4.49708 R7 4.53282 -0.00030 -0.02276 -0.01403 -0.03678 4.49604 R8 4.67804 -0.00026 -0.02108 -0.02938 -0.05047 4.62758 R9 2.65388 0.00042 0.00126 0.00197 0.00323 2.65712 R10 2.06071 0.00008 -0.00407 0.00103 -0.00304 2.05767 R11 2.05881 0.00007 -0.00104 0.00057 -0.00047 2.05834 R12 2.05636 0.00014 -0.00058 0.00018 -0.00039 2.05597 R13 3.79032 -0.00028 -0.02854 -0.02586 -0.05439 3.73593 R14 4.53280 -0.00030 -0.02278 -0.01396 -0.03674 4.49606 R15 4.67802 -0.00026 -0.02107 -0.02946 -0.05054 4.62749 R16 4.67740 -0.00015 -0.02279 -0.01294 -0.03574 4.64166 R17 4.53275 -0.00030 -0.02292 -0.01269 -0.03562 4.49713 R18 2.05636 0.00014 -0.00059 0.00028 -0.00031 2.05605 R19 2.05878 0.00013 -0.00111 0.00121 0.00011 2.05889 R20 2.65387 0.00047 0.00123 0.00231 0.00353 2.65740 R21 2.65388 0.00042 0.00125 0.00196 0.00322 2.65709 R22 2.06071 0.00008 -0.00407 0.00103 -0.00304 2.05767 R23 2.05881 0.00007 -0.00104 0.00057 -0.00047 2.05834 R24 2.05636 0.00014 -0.00058 0.00019 -0.00039 2.05597 A1 1.97008 -0.00004 -0.00289 -0.00343 -0.00641 1.96367 A2 2.06391 -0.00009 -0.00027 -0.00367 -0.00401 2.05990 A3 2.06857 0.00005 -0.00018 -0.00283 -0.00309 2.06548 A4 2.10173 -0.00024 -0.00368 -0.00391 -0.00765 2.09408 A5 2.05327 0.00009 0.00059 -0.00032 0.00021 2.05348 A6 2.05326 0.00010 0.00058 -0.00024 0.00028 2.05354 A7 2.06847 0.00011 -0.00045 -0.00037 -0.00086 2.06761 A8 2.06385 -0.00008 -0.00043 -0.00216 -0.00263 2.06122 A9 1.97003 -0.00005 -0.00302 -0.00221 -0.00528 1.96476 A10 1.97008 -0.00004 -0.00290 -0.00343 -0.00642 1.96366 A11 2.06391 -0.00009 -0.00028 -0.00367 -0.00402 2.05989 A12 2.06856 0.00005 -0.00019 -0.00283 -0.00311 2.06546 A13 2.10173 -0.00024 -0.00368 -0.00391 -0.00766 2.09408 A14 2.05327 0.00009 0.00059 -0.00032 0.00020 2.05347 A15 2.05326 0.00010 0.00058 -0.00024 0.00028 2.05355 A16 2.06847 0.00011 -0.00044 -0.00037 -0.00084 2.06763 A17 2.06386 -0.00008 -0.00043 -0.00217 -0.00263 2.06123 A18 1.97003 -0.00005 -0.00302 -0.00221 -0.00527 1.96476 D1 0.68870 0.00017 0.00350 0.01725 0.02072 0.70942 D2 -2.86842 0.00006 -0.00298 0.00545 0.00245 -2.86597 D3 -3.10581 0.00002 -0.00291 0.00017 -0.00272 -3.10853 D4 -0.37974 -0.00008 -0.00939 -0.01163 -0.02099 -0.40073 D5 3.10613 -0.00009 0.00379 -0.00851 -0.00472 3.10140 D6 -0.68872 -0.00015 -0.00356 -0.01689 -0.02044 -0.70916 D7 0.38006 0.00001 0.01027 0.00331 0.01356 0.39362 D8 2.86840 -0.00005 0.00292 -0.00507 -0.00216 2.86624 D9 -0.68871 -0.00017 -0.00352 -0.01724 -0.02072 -0.70943 D10 2.86841 -0.00006 0.00296 -0.00543 -0.00244 2.86596 D11 3.10582 -0.00002 0.00292 -0.00015 0.00276 3.10857 D12 0.37975 0.00008 0.00940 0.01167 0.02103 0.40078 D13 -3.10612 0.00009 -0.00379 0.00856 0.00478 -3.10134 D14 0.68871 0.00015 0.00353 0.01694 0.02046 0.70917 D15 -0.38005 -0.00001 -0.01026 -0.00327 -0.01352 -0.39357 D16 -2.86841 0.00005 -0.00295 0.00511 0.00216 -2.86625 Item Value Threshold Converged? Maximum Force 0.000466 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.035694 0.001800 NO RMS Displacement 0.012247 0.001200 NO Predicted change in Energy=-7.006948D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952159 1.212560 0.247712 2 1 0 0.820824 1.291368 1.324890 3 1 0 1.308523 2.140648 -0.198048 4 6 0 1.428496 -0.003953 -0.272552 5 6 0 0.961105 -1.222735 0.250124 6 1 0 1.805976 -0.003574 -1.293903 7 1 0 1.317653 -2.149970 -0.196561 8 1 0 0.829668 -1.301592 1.327246 9 6 0 -0.952114 -1.212550 -0.247769 10 1 0 -0.820775 -1.291298 -1.324952 11 1 0 -1.308502 -2.140663 0.197928 12 6 0 -1.428503 0.003931 0.272548 13 6 0 -0.961146 1.222742 -0.250062 14 1 0 -1.805993 0.003483 1.293894 15 1 0 -1.317673 2.149953 0.196681 16 1 0 -0.829697 1.301661 -1.327177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088013 0.000000 3 H 1.089516 1.810654 0.000000 4 C 1.406227 2.144515 2.149246 0.000000 5 C 2.435313 2.737794 3.410851 1.406085 0.000000 6 H 2.141158 3.083095 2.458870 1.088874 2.141070 7 H 3.411389 3.795321 4.290628 2.150221 1.089228 8 H 2.738861 2.592977 3.795371 2.145184 1.087973 9 C 3.122966 3.447633 4.044366 2.669948 1.976969 10 H 3.447589 4.048046 4.193099 2.797145 2.379214 11 H 4.044400 4.193199 5.033413 3.504003 2.448761 12 C 2.670010 2.797211 3.504045 2.908545 2.686156 13 C 1.977023 2.379202 2.448807 2.686201 3.150491 14 H 3.188066 2.925710 4.061229 3.593845 3.201546 15 H 2.456308 2.565774 2.655712 3.521496 4.070714 16 H 2.379753 3.123745 2.559457 2.813591 3.473819 6 7 8 9 10 6 H 0.000000 7 H 2.459600 0.000000 8 H 3.083577 1.811039 0.000000 9 C 3.187959 2.456261 2.379779 0.000000 10 H 2.925580 2.565825 3.123815 1.088014 0.000000 11 H 4.061119 2.655636 2.559526 1.089519 1.810653 12 C 3.593838 3.521466 2.813559 1.406237 2.144518 13 C 3.201627 4.070746 3.473784 2.435310 2.737790 14 H 4.443316 4.076270 2.941265 2.141161 3.083094 15 H 4.076359 5.058550 4.219291 3.411393 3.795325 16 H 2.941345 4.219379 4.071410 2.738862 2.592975 11 12 13 14 15 11 H 0.000000 12 C 2.149245 0.000000 13 C 3.410842 1.406073 0.000000 14 H 2.458862 1.088874 2.141064 0.000000 15 H 4.290626 2.150221 1.089225 2.459607 0.000000 16 H 3.795365 2.145178 1.087973 3.083575 1.811040 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.669655 1.387317 -0.255317 2 1 0 -0.518754 1.433113 -1.331841 3 1 0 -0.821799 2.371412 0.186785 4 6 0 -1.397767 0.302227 0.264208 5 6 0 -1.198883 -0.989796 -0.253669 6 1 0 -1.771899 0.386233 1.283334 7 1 0 -1.747757 -1.818106 0.192490 8 1 0 -1.081582 -1.098043 -1.329870 9 6 0 0.669612 -1.387297 0.255374 10 1 0 0.518719 -1.433033 1.331903 11 1 0 0.821774 -2.371420 -0.186665 12 6 0 1.397769 -0.302249 -0.264204 13 6 0 1.198925 0.989794 0.253607 14 1 0 1.771895 -0.386324 -1.283325 15 1 0 1.747773 1.818086 -0.192610 16 1 0 1.081624 1.098104 1.329802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5193187 4.0561976 2.4571335 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5716684254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19751055. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556874527 A.U. after 14 cycles Convg = 0.2381D-08 -V/T = 2.0101 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 0.000175333 0.001232869 -0.000251218 2 1 0.000058238 -0.000004023 0.000343665 3 1 0.000121272 0.000145021 -0.000142206 4 6 0.000109450 0.000298575 0.000845115 5 6 -0.001002988 0.000683371 -0.000242261 6 1 0.000625647 -0.000011390 -0.000940672 7 1 -0.000118326 -0.000274675 -0.000358848 8 1 0.000026278 0.000023304 0.000353424 9 6 -0.000168971 -0.001237869 0.000257381 10 1 -0.000057064 0.000003726 -0.000343086 11 1 -0.000121217 -0.000144308 0.000140903 12 6 -0.000108182 -0.000293125 -0.000843461 13 6 0.000996269 -0.000685512 0.000233941 14 1 -0.000625696 0.000011665 0.000940813 15 1 0.000117888 0.000275637 0.000360015 16 1 -0.000027930 -0.000023264 -0.000353506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237869 RMS 0.000489714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001452234 RMS 0.000629657 Search for a local minimum. Step number 7 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= 1.10D-05 DEPred=-7.01D-05 R=-1.57D-01 Trust test=-1.57D-01 RLast= 1.49D-01 DXMaxT set to 1.26D-01 Eigenvalues --- 0.00203 0.02227 0.02228 0.02266 0.02352 Eigenvalues --- 0.02353 0.02491 0.02565 0.02686 0.02815 Eigenvalues --- 0.03003 0.03063 0.03147 0.04867 0.06628 Eigenvalues --- 0.09145 0.13536 0.14413 0.15225 0.15364 Eigenvalues --- 0.15742 0.15930 0.16000 0.16000 0.16415 Eigenvalues --- 0.17526 0.18055 0.26157 0.32895 0.33673 Eigenvalues --- 0.33844 0.34971 0.36500 0.36664 0.36666 Eigenvalues --- 0.36734 0.40077 0.40977 0.44775 0.47366 Eigenvalues --- 0.47644 0.504641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-5.69441628D-05. DIIS coeffs: 0.32934 3.39819 -2.72753 Iteration 1 RMS(Cart)= 0.01078248 RMS(Int)= 0.00006557 Iteration 2 RMS(Cart)= 0.00005689 RMS(Int)= 0.00002897 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002897 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05605 0.00033 -0.00046 0.00097 0.00051 2.05656 R2 2.05889 -0.00067 -0.00132 0.00166 0.00034 2.05923 R3 2.65738 0.00022 -0.00098 0.00339 0.00241 2.65979 R4 3.73603 -0.00001 0.00418 -0.03427 -0.03008 3.70595 R5 4.64175 -0.00124 -0.00188 -0.03197 -0.03386 4.60789 R6 4.49708 -0.00026 -0.00194 -0.01617 -0.01812 4.47896 R7 4.49604 0.00001 -0.00107 -0.01308 -0.01416 4.48188 R8 4.62758 0.00145 0.01000 -0.01958 -0.00958 4.61799 R9 2.65712 0.00087 -0.00074 0.00334 0.00260 2.65971 R10 2.05767 0.00109 -0.00256 0.00292 0.00036 2.05803 R11 2.05834 0.00111 -0.00086 0.00218 0.00132 2.05966 R12 2.05597 0.00050 -0.00039 0.00102 0.00063 2.05660 R13 3.73593 -0.00001 0.00420 -0.03435 -0.03013 3.70580 R14 4.49606 0.00001 -0.00113 -0.01304 -0.01417 4.48189 R15 4.62749 0.00145 0.01006 -0.01967 -0.00961 4.61787 R16 4.64166 -0.00124 -0.00181 -0.03207 -0.03389 4.60777 R17 4.49713 -0.00027 -0.00203 -0.01609 -0.01813 4.47900 R18 2.05605 0.00034 -0.00046 0.00097 0.00051 2.05656 R19 2.05889 -0.00068 -0.00132 0.00166 0.00034 2.05923 R20 2.65740 0.00022 -0.00098 0.00340 0.00242 2.65982 R21 2.65709 0.00087 -0.00074 0.00333 0.00259 2.65968 R22 2.05767 0.00109 -0.00256 0.00292 0.00036 2.05803 R23 2.05834 0.00111 -0.00086 0.00218 0.00132 2.05966 R24 2.05597 0.00050 -0.00040 0.00103 0.00063 2.05660 A1 1.96367 -0.00002 0.00103 -0.00413 -0.00311 1.96056 A2 2.05990 -0.00014 0.00238 -0.00487 -0.00249 2.05741 A3 2.06548 0.00074 0.00186 -0.00273 -0.00088 2.06460 A4 2.09408 -0.00009 0.00097 -0.00534 -0.00440 2.08968 A5 2.05348 0.00019 0.00053 -0.00055 -0.00006 2.05342 A6 2.05354 -0.00014 0.00047 -0.00102 -0.00060 2.05294 A7 2.06761 -0.00065 0.00007 -0.00378 -0.00379 2.06383 A8 2.06122 -0.00012 0.00127 -0.00485 -0.00365 2.05757 A9 1.96476 0.00018 0.00012 -0.00449 -0.00446 1.96030 A10 1.96366 -0.00002 0.00103 -0.00413 -0.00312 1.96055 A11 2.05989 -0.00014 0.00238 -0.00487 -0.00250 2.05739 A12 2.06546 0.00074 0.00186 -0.00274 -0.00089 2.06457 A13 2.09408 -0.00009 0.00097 -0.00534 -0.00440 2.08967 A14 2.05347 0.00019 0.00053 -0.00055 -0.00006 2.05341 A15 2.05355 -0.00015 0.00047 -0.00102 -0.00059 2.05295 A16 2.06763 -0.00065 0.00007 -0.00377 -0.00378 2.06385 A17 2.06123 -0.00012 0.00128 -0.00485 -0.00364 2.05759 A18 1.96476 0.00018 0.00012 -0.00449 -0.00445 1.96031 D1 0.70942 0.00013 -0.00993 0.02754 0.01761 0.72702 D2 -2.86597 -0.00001 -0.00502 0.01006 0.00505 -2.86092 D3 -3.10853 0.00101 -0.00146 0.00812 0.00665 -3.10187 D4 -0.40073 0.00087 0.00345 -0.00936 -0.00590 -0.40663 D5 3.10140 0.00055 0.00745 -0.00446 0.00298 3.10438 D6 -0.70916 -0.00030 0.00968 -0.02646 -0.01674 -0.72591 D7 0.39362 0.00060 0.00252 0.01290 0.01540 0.40902 D8 2.86624 -0.00024 0.00475 -0.00909 -0.00433 2.86191 D9 -0.70943 -0.00013 0.00992 -0.02754 -0.01762 -0.72705 D10 2.86596 0.00001 0.00499 -0.01005 -0.00507 2.86090 D11 3.10857 -0.00101 0.00145 -0.00809 -0.00664 3.10194 D12 0.40078 -0.00087 -0.00348 0.00940 0.00592 0.40670 D13 -3.10134 -0.00055 -0.00749 0.00451 -0.00296 -3.10431 D14 0.70917 0.00030 -0.00973 0.02649 0.01673 0.72590 D15 -0.39357 -0.00060 -0.00254 -0.01287 -0.01538 -0.40895 D16 -2.86625 0.00024 -0.00478 0.00911 0.00431 -2.86193 Item Value Threshold Converged? Maximum Force 0.001452 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.027395 0.001800 NO RMS Displacement 0.010759 0.001200 NO Predicted change in Energy=-9.026840D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951079 1.220300 0.247764 2 1 0 0.826580 1.299386 1.326006 3 1 0 1.311135 2.147843 -0.196600 4 6 0 1.427902 0.002365 -0.272173 5 6 0 0.946608 -1.214196 0.246746 6 1 0 1.804031 0.001827 -1.294224 7 1 0 1.305623 -2.142500 -0.197439 8 1 0 0.820749 -1.293520 1.324836 9 6 0 -0.951020 -1.220291 -0.247823 10 1 0 -0.826531 -1.299313 -1.326073 11 1 0 -1.311110 -2.147857 0.196473 12 6 0 -1.427909 -0.002387 0.272168 13 6 0 -0.946663 1.214202 -0.246683 14 1 0 -1.804048 -0.001924 1.294216 15 1 0 -1.305648 2.142484 0.197565 16 1 0 -0.820777 1.293591 -1.324764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088284 0.000000 3 H 1.089695 1.809144 0.000000 4 C 1.407501 2.144301 2.149981 0.000000 5 C 2.434500 2.738120 3.410680 1.407460 0.000000 6 H 2.142412 3.082966 2.460307 1.089064 2.142073 7 H 3.410620 3.794331 4.290347 2.149648 1.089927 8 H 2.737948 2.592912 3.794499 2.144386 1.088306 9 C 3.133699 3.462018 4.057622 2.674837 1.961027 10 H 3.461980 4.064423 4.210488 2.808476 2.371714 11 H 4.057661 4.210587 5.048140 3.513584 2.443673 12 C 2.674910 2.808542 3.513630 2.907230 2.665981 13 C 1.961106 2.371708 2.443736 2.666038 3.118503 14 H 3.190551 2.935067 4.067972 3.591531 3.183222 15 H 2.438392 2.555502 2.646309 3.503292 4.042570 16 H 2.370166 3.120962 2.558818 2.798530 3.447070 6 7 8 9 10 6 H 0.000000 7 H 2.459571 0.000000 8 H 3.082896 1.809197 0.000000 9 C 3.190428 2.438329 2.370186 0.000000 10 H 2.934934 2.555555 3.121039 1.088286 0.000000 11 H 4.067853 2.646221 2.558890 1.089698 1.809141 12 C 3.591524 3.503258 2.798499 1.407517 2.144306 13 C 3.183318 4.042607 3.447040 2.434497 2.738115 14 H 4.440526 4.059206 2.925528 2.142418 3.082965 15 H 4.059304 5.033473 4.195048 3.410628 3.794337 16 H 2.925612 4.195136 4.050695 2.737950 2.592911 11 12 13 14 15 11 H 0.000000 12 C 2.149980 0.000000 13 C 3.410667 1.407443 0.000000 14 H 2.460296 1.089064 2.142065 0.000000 15 H 4.290345 2.149648 1.089924 2.459579 0.000000 16 H 3.794490 2.144379 1.088305 3.082894 1.809200 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.132773 1.052385 -0.253733 2 1 0 -1.014807 1.152685 -1.330945 3 1 0 -1.640210 1.909197 0.188780 4 6 0 -1.411701 -0.227369 0.261522 5 6 0 -0.737681 -1.349841 -0.254905 6 1 0 -1.790229 -0.290400 1.280740 7 1 0 -0.946264 -2.324656 0.185743 8 1 0 -0.592952 -1.405679 -1.332099 9 6 0 1.132713 -1.052385 0.253792 10 1 0 1.014745 -1.152621 1.331011 11 1 0 1.640186 -1.909214 -0.188654 12 6 0 1.411710 0.227349 -0.261518 13 6 0 0.737734 1.349857 0.254842 14 1 0 1.790261 0.290308 -1.280732 15 1 0 0.946291 2.324645 -0.185870 16 1 0 0.592968 1.405755 1.332026 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5221185 4.0859733 2.4677058 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8789882871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19751055. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556873290 A.U. after 14 cycles Convg = 0.2273D-08 -V/T = 2.0101 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 -0.000060316 -0.000188053 -0.000047864 2 1 -0.000097430 0.000007526 0.000316354 3 1 -0.000174938 0.000142986 -0.000345954 4 6 -0.000318383 -0.000129103 0.000589294 5 6 0.000365774 -0.001187878 -0.000092993 6 1 0.000663100 0.000022094 -0.000800071 7 1 0.000053778 -0.000003598 -0.000157472 8 1 -0.000043624 0.000061468 0.000271616 9 6 0.000070316 0.000182371 0.000055137 10 1 0.000098689 -0.000007825 -0.000315655 11 1 0.000175252 -0.000142133 0.000344476 12 6 0.000319305 0.000135721 -0.000587641 13 6 -0.000375841 0.001184783 0.000083554 14 1 -0.000663175 -0.000021644 0.000800179 15 1 -0.000054299 0.000004746 0.000158899 16 1 0.000041789 -0.000061461 -0.000271857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187878 RMS 0.000383352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000976264 RMS 0.000425595 Search for a local minimum. Step number 8 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= 1.24D-06 DEPred=-9.03D-05 R=-1.37D-02 Trust test=-1.37D-02 RLast= 8.64D-02 DXMaxT set to 6.31D-02 Eigenvalues --- 0.00287 0.02227 0.02228 0.02268 0.02352 Eigenvalues --- 0.02354 0.02572 0.02585 0.02755 0.02834 Eigenvalues --- 0.02973 0.03083 0.03104 0.04907 0.07395 Eigenvalues --- 0.11340 0.13453 0.14661 0.15178 0.15327 Eigenvalues --- 0.15732 0.15923 0.16000 0.16000 0.16531 Eigenvalues --- 0.18039 0.20783 0.26339 0.32841 0.33679 Eigenvalues --- 0.34279 0.34948 0.36500 0.36664 0.36666 Eigenvalues --- 0.38402 0.40236 0.43143 0.44787 0.47362 Eigenvalues --- 0.48990 0.506181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.93086989D-05. DIIS coeffs: 0.71209 0.33161 -0.96979 0.92609 Iteration 1 RMS(Cart)= 0.00537494 RMS(Int)= 0.00001773 Iteration 2 RMS(Cart)= 0.00001470 RMS(Int)= 0.00001298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001298 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05656 0.00045 0.00007 0.00066 0.00072 2.05728 R2 2.05923 0.00062 0.00033 -0.00002 0.00032 2.05954 R3 2.65979 0.00072 -0.00101 0.00097 -0.00003 2.65976 R4 3.70595 0.00012 0.01724 -0.00336 0.01387 3.71983 R5 4.60789 0.00094 0.01695 -0.00146 0.01549 4.62338 R6 4.47896 -0.00002 0.01244 -0.00624 0.00620 4.48517 R7 4.48188 -0.00021 0.01121 -0.00689 0.00432 4.48620 R8 4.61799 -0.00067 0.00865 -0.00355 0.00510 4.62309 R9 2.65971 0.00042 -0.00109 0.00113 0.00003 2.65975 R10 2.05803 0.00098 0.00133 0.00098 0.00231 2.06034 R11 2.05966 -0.00050 0.00000 -0.00020 -0.00021 2.05946 R12 2.05660 0.00029 0.00002 0.00056 0.00058 2.05718 R13 3.70580 0.00011 0.01725 -0.00340 0.01385 3.71965 R14 4.48189 -0.00021 0.01122 -0.00711 0.00411 4.48600 R15 4.61787 -0.00067 0.00865 -0.00347 0.00518 4.62305 R16 4.60777 0.00094 0.01695 -0.00137 0.01558 4.62335 R17 4.47900 -0.00003 0.01246 -0.00656 0.00591 4.48491 R18 2.05656 0.00045 0.00006 0.00067 0.00073 2.05729 R19 2.05923 0.00062 0.00033 -0.00002 0.00031 2.05954 R20 2.65982 0.00073 -0.00101 0.00099 -0.00003 2.65980 R21 2.65968 0.00041 -0.00109 0.00112 0.00003 2.65972 R22 2.05803 0.00098 0.00133 0.00098 0.00231 2.06034 R23 2.05966 -0.00050 0.00000 -0.00020 -0.00020 2.05946 R24 2.05660 0.00028 0.00003 0.00055 0.00057 2.05717 A1 1.96056 0.00014 0.00173 0.00044 0.00218 1.96274 A2 2.05741 0.00002 0.00065 0.00078 0.00144 2.05885 A3 2.06460 -0.00038 0.00019 0.00010 0.00030 2.06490 A4 2.08968 0.00015 0.00235 0.00076 0.00312 2.09280 A5 2.05342 -0.00018 -0.00020 0.00022 0.00004 2.05345 A6 2.05294 0.00005 -0.00004 0.00044 0.00042 2.05337 A7 2.06383 0.00040 0.00123 -0.00034 0.00092 2.06474 A8 2.05757 -0.00009 0.00110 -0.00011 0.00102 2.05859 A9 1.96030 0.00010 0.00221 0.00030 0.00255 1.96284 A10 1.96055 0.00014 0.00173 0.00043 0.00217 1.96271 A11 2.05739 0.00001 0.00065 0.00076 0.00143 2.05882 A12 2.06457 -0.00038 0.00019 0.00010 0.00031 2.06488 A13 2.08967 0.00015 0.00235 0.00077 0.00313 2.09281 A14 2.05341 -0.00018 -0.00020 0.00023 0.00004 2.05345 A15 2.05295 0.00005 -0.00004 0.00044 0.00042 2.05337 A16 2.06385 0.00040 0.00122 -0.00034 0.00091 2.06477 A17 2.05759 -0.00009 0.00110 -0.00008 0.00105 2.05863 A18 1.96031 0.00010 0.00221 0.00031 0.00256 1.96287 D1 0.72702 0.00009 -0.00551 0.00014 -0.00536 0.72166 D2 -2.86092 0.00015 -0.00020 0.00368 0.00348 -2.85744 D3 -3.10187 -0.00018 -0.00092 0.00228 0.00137 -3.10051 D4 -0.40663 -0.00012 0.00439 0.00582 0.01020 -0.39642 D5 3.10438 -0.00064 -0.00252 -0.00031 -0.00283 3.10156 D6 -0.72591 -0.00001 0.00529 -0.00042 0.00486 -0.72104 D7 0.40902 -0.00064 -0.00778 -0.00379 -0.01157 0.39745 D8 2.86191 -0.00001 0.00003 -0.00390 -0.00388 2.85804 D9 -0.72705 -0.00009 0.00552 -0.00022 0.00529 -0.72175 D10 2.86090 -0.00015 0.00022 -0.00378 -0.00357 2.85733 D11 3.10194 0.00018 0.00091 -0.00230 -0.00139 3.10055 D12 0.40670 0.00012 -0.00439 -0.00587 -0.01026 0.39644 D13 -3.10431 0.00064 0.00252 0.00024 0.00275 -3.10155 D14 0.72590 0.00000 -0.00528 0.00028 -0.00499 0.72091 D15 -0.40895 0.00064 0.00778 0.00376 0.01152 -0.39743 D16 -2.86193 0.00001 -0.00002 0.00379 0.00378 -2.85816 Item Value Threshold Converged? Maximum Force 0.000976 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.015746 0.001800 NO RMS Displacement 0.005381 0.001200 NO Predicted change in Energy=-2.282690D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953016 1.218511 0.246903 2 1 0 0.824872 1.298815 1.325015 3 1 0 1.310659 2.145939 -0.200053 4 6 0 1.429689 0.000155 -0.272135 5 6 0 0.952544 -1.218193 0.246476 6 1 0 1.812363 0.000210 -1.293058 7 1 0 1.310675 -2.145496 -0.200239 8 1 0 0.823905 -1.298355 1.324487 9 6 0 -0.953014 -1.218534 -0.246753 10 1 0 -0.825006 -1.298980 -1.324876 11 1 0 -1.310684 -2.145886 0.200335 12 6 0 -1.429670 -0.000088 0.272145 13 6 0 -0.952555 1.218177 -0.246639 14 1 0 -1.812322 -0.000010 1.293076 15 1 0 -1.310651 2.145553 0.199955 16 1 0 -0.823820 1.298196 -1.324642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088667 0.000000 3 H 1.089862 1.810922 0.000000 4 C 1.407484 2.145509 2.150291 0.000000 5 C 2.436705 2.741327 3.412479 1.407478 0.000000 6 H 2.143412 3.084772 2.459780 1.090286 2.143352 7 H 3.412390 3.798116 4.291435 2.150151 1.089818 8 H 2.740889 2.597170 3.797935 2.145298 1.088615 9 C 3.133023 3.459534 4.055375 2.676400 1.968356 10 H 3.459713 4.061103 4.206395 2.807074 2.373891 11 H 4.055327 4.206123 5.044949 3.512600 2.446415 12 C 2.676344 2.806893 3.512521 2.910700 2.675702 13 C 1.968447 2.373994 2.446436 2.675689 3.131847 14 H 3.197869 2.939857 4.072781 3.600072 3.197472 15 H 2.446589 2.557965 2.651654 3.512131 4.054504 16 H 2.373447 3.120717 2.557220 2.805528 3.457759 6 7 8 9 10 6 H 0.000000 7 H 2.459674 0.000000 8 H 3.084617 1.810907 0.000000 9 C 3.198031 2.446571 2.373312 0.000000 10 H 2.940174 2.557837 3.120582 1.088672 0.000000 11 H 4.073006 2.651788 2.557048 1.089862 1.810912 12 C 3.600089 3.512180 2.805623 1.407503 2.145510 13 C 3.197375 4.054462 3.457916 2.436711 2.741340 14 H 4.452688 4.072617 2.938772 2.143428 3.084768 15 H 4.072444 5.044265 4.204926 3.412408 3.798127 16 H 2.938576 4.204684 4.058936 2.740887 2.597176 11 12 13 14 15 11 H 0.000000 12 C 2.150294 0.000000 13 C 3.412472 1.407461 0.000000 14 H 2.459778 1.090286 2.143339 0.000000 15 H 4.291439 2.150152 1.089819 2.459681 0.000000 16 H 3.797933 2.145303 1.088608 3.084627 1.810916 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.963916 -1.208363 0.254330 2 1 0 -0.828043 -1.290262 1.331375 3 1 0 -1.334951 -2.131838 -0.189885 4 6 0 -1.431732 0.015106 -0.260726 5 6 0 -0.937543 1.228198 0.254229 6 1 0 -1.822513 0.019343 -1.278565 7 1 0 -1.289345 2.159354 -0.189491 8 1 0 -0.799469 1.306751 1.331191 9 6 0 0.963918 1.208392 -0.254179 10 1 0 0.828182 1.290432 -1.331236 11 1 0 1.334980 2.131792 0.190169 12 6 0 1.431716 -0.015165 0.260736 13 6 0 0.937555 -1.228176 -0.254391 14 1 0 1.822472 -0.019535 1.278584 15 1 0 1.289321 -2.159404 0.189208 16 1 0 0.799388 -1.306584 -1.331345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5159092 4.0684037 2.4589320 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6150497819 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19751055. SCF Done: E(RB3LYP) = -234.556979876 A.U. after 13 cycles Convg = 0.7433D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093599 0.000073718 0.000143300 2 1 0.000041145 -0.000041270 -0.000046821 3 1 -0.000021381 -0.000032825 -0.000103505 4 6 -0.000172580 -0.000003836 0.000174538 5 6 0.000001695 -0.000048102 0.000188276 6 1 0.000108024 0.000003633 -0.000123716 7 1 -0.000036551 0.000001739 -0.000117239 8 1 0.000063819 0.000017957 -0.000015274 9 6 0.000107107 -0.000070869 -0.000157010 10 1 -0.000045177 0.000041678 0.000048262 11 1 0.000023555 0.000032272 0.000104770 12 6 0.000169328 0.000004284 -0.000178257 13 6 -0.000013881 0.000045638 -0.000169917 14 1 -0.000107890 -0.000002626 0.000123605 15 1 0.000034922 -0.000002897 0.000116263 16 1 -0.000058535 -0.000018494 0.000012723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188276 RMS 0.000090638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000151442 RMS 0.000068117 Search for a local minimum. Step number 9 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -1.07D-04 DEPred=-2.28D-05 R= 4.67D+00 SS= 1.41D+00 RLast= 4.18D-02 DXNew= 1.0607D-01 1.2537D-01 Trust test= 4.67D+00 RLast= 4.18D-02 DXMaxT set to 1.06D-01 Eigenvalues --- 0.00440 0.02223 0.02228 0.02230 0.02325 Eigenvalues --- 0.02353 0.02363 0.02571 0.02721 0.02825 Eigenvalues --- 0.03084 0.03091 0.03231 0.04891 0.07435 Eigenvalues --- 0.11517 0.13475 0.14729 0.15211 0.15352 Eigenvalues --- 0.15689 0.15734 0.16000 0.16000 0.16571 Eigenvalues --- 0.18044 0.21174 0.25826 0.32892 0.33685 Eigenvalues --- 0.34438 0.34959 0.36500 0.36662 0.36664 Eigenvalues --- 0.37129 0.40664 0.43892 0.44784 0.47363 Eigenvalues --- 0.49552 0.514881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.63254969D-07. DIIS coeffs: 1.02032 -0.00211 0.03788 -0.35199 0.29590 Iteration 1 RMS(Cart)= 0.00110333 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05728 -0.00008 0.00008 -0.00013 -0.00005 2.05723 R2 2.05954 0.00005 0.00015 -0.00010 0.00005 2.05959 R3 2.65976 0.00000 0.00009 0.00000 0.00009 2.65985 R4 3.71983 -0.00007 0.00019 -0.00080 -0.00061 3.71921 R5 4.62338 0.00000 0.00050 -0.00221 -0.00172 4.62167 R6 4.48517 0.00006 0.00060 0.00001 0.00061 4.48578 R7 4.48620 0.00005 0.00056 -0.00054 0.00002 4.48622 R8 4.62309 -0.00008 -0.00031 -0.00111 -0.00142 4.62167 R9 2.65975 -0.00002 0.00007 0.00004 0.00011 2.65986 R10 2.06034 0.00015 0.00038 0.00007 0.00045 2.06079 R11 2.05946 0.00004 0.00012 0.00005 0.00017 2.05962 R12 2.05718 -0.00007 0.00007 -0.00009 -0.00002 2.05716 R13 3.71965 -0.00007 0.00018 -0.00093 -0.00074 3.71891 R14 4.48600 0.00005 0.00056 -0.00016 0.00040 4.48640 R15 4.62305 -0.00009 -0.00032 -0.00145 -0.00177 4.62129 R16 4.62335 0.00000 0.00049 -0.00257 -0.00208 4.62127 R17 4.48491 0.00007 0.00060 0.00057 0.00117 4.48608 R18 2.05729 -0.00008 0.00008 -0.00015 -0.00007 2.05722 R19 2.05954 0.00006 0.00015 -0.00009 0.00006 2.05960 R20 2.65980 0.00000 0.00009 0.00000 0.00009 2.65988 R21 2.65972 -0.00002 0.00007 0.00003 0.00010 2.65982 R22 2.06034 0.00015 0.00038 0.00007 0.00045 2.06079 R23 2.05946 0.00003 0.00012 0.00003 0.00015 2.05961 R24 2.05717 -0.00005 0.00007 -0.00006 0.00001 2.05718 A1 1.96274 0.00009 -0.00002 0.00057 0.00055 1.96329 A2 2.05885 -0.00001 -0.00021 0.00016 -0.00005 2.05881 A3 2.06490 -0.00013 -0.00016 -0.00054 -0.00070 2.06420 A4 2.09280 0.00015 0.00001 0.00058 0.00059 2.09339 A5 2.05345 -0.00007 -0.00006 -0.00019 -0.00025 2.05320 A6 2.05337 -0.00006 -0.00006 -0.00012 -0.00018 2.05319 A7 2.06474 -0.00006 -0.00004 -0.00041 -0.00045 2.06429 A8 2.05859 0.00003 -0.00014 0.00042 0.00028 2.05887 A9 1.96284 0.00006 0.00005 0.00050 0.00054 1.96339 A10 1.96271 0.00010 -0.00002 0.00057 0.00055 1.96327 A11 2.05882 0.00000 -0.00021 0.00018 -0.00003 2.05879 A12 2.06488 -0.00013 -0.00016 -0.00056 -0.00072 2.06416 A13 2.09281 0.00014 0.00001 0.00056 0.00057 2.09337 A14 2.05345 -0.00007 -0.00006 -0.00020 -0.00026 2.05319 A15 2.05337 -0.00005 -0.00006 -0.00012 -0.00018 2.05319 A16 2.06477 -0.00005 -0.00004 -0.00040 -0.00044 2.06433 A17 2.05863 0.00003 -0.00014 0.00038 0.00024 2.05887 A18 1.96287 0.00006 0.00005 0.00049 0.00054 1.96341 D1 0.72166 0.00000 0.00094 0.00004 0.00098 0.72264 D2 -2.85744 0.00003 0.00067 0.00065 0.00132 -2.85612 D3 -3.10051 -0.00002 0.00035 0.00053 0.00089 -3.09962 D4 -0.39642 0.00001 0.00007 0.00115 0.00123 -0.39520 D5 3.10156 -0.00007 -0.00073 -0.00132 -0.00205 3.09950 D6 -0.72104 0.00000 -0.00092 -0.00038 -0.00129 -0.72233 D7 0.39745 -0.00009 -0.00045 -0.00192 -0.00237 0.39508 D8 2.85804 -0.00002 -0.00064 -0.00098 -0.00161 2.85642 D9 -0.72175 0.00000 -0.00094 0.00007 -0.00087 -0.72263 D10 2.85733 -0.00002 -0.00067 -0.00049 -0.00115 2.85617 D11 3.10055 0.00002 -0.00035 -0.00043 -0.00079 3.09976 D12 0.39644 0.00000 -0.00007 -0.00099 -0.00107 0.39538 D13 -3.10155 0.00007 0.00073 0.00152 0.00225 -3.09930 D14 0.72091 0.00000 0.00092 0.00062 0.00154 0.72244 D15 -0.39743 0.00009 0.00045 0.00206 0.00251 -0.39491 D16 -2.85816 0.00002 0.00064 0.00116 0.00180 -2.85636 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.003166 0.001800 NO RMS Displacement 0.001103 0.001200 YES Predicted change in Energy=-1.105232D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952530 1.218557 0.246713 2 1 0 0.824800 1.299710 1.324782 3 1 0 1.310158 2.145347 -0.201640 4 6 0 1.429468 -0.000119 -0.271459 5 6 0 0.952566 -1.218655 0.247094 6 1 0 1.812936 -0.000281 -1.292338 7 1 0 1.310088 -2.145637 -0.200986 8 1 0 0.824540 -1.299441 1.325121 9 6 0 -0.952354 -1.218508 -0.247027 10 1 0 -0.824522 -1.299335 -1.325103 11 1 0 -1.310021 -2.145450 0.200996 12 6 0 -1.429504 -0.000018 0.271439 13 6 0 -0.952724 1.218691 -0.246757 14 1 0 -1.813015 -0.000182 1.292301 15 1 0 -1.310223 2.145526 0.201630 16 1 0 -0.824722 1.299806 -1.324769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088638 0.000000 3 H 1.089888 1.811252 0.000000 4 C 1.407531 2.145498 2.149914 0.000000 5 C 2.437212 2.742243 3.412585 1.407538 0.000000 6 H 2.143489 3.084753 2.458887 1.090523 2.143484 7 H 3.412636 3.799196 4.290984 2.149992 1.089906 8 H 2.742200 2.599151 3.799130 2.145517 1.088604 9 C 3.132355 3.459810 4.054200 2.675471 1.967962 10 H 3.459523 4.061673 4.205337 2.806884 2.374101 11 H 4.054352 4.205887 5.043648 3.511475 2.445480 12 C 2.675747 2.807261 3.511715 2.910062 2.675803 13 C 1.968123 2.374003 2.445682 2.675995 3.132838 14 H 3.197940 2.940892 4.073004 3.599867 3.197745 15 H 2.445681 2.556403 2.651231 3.511910 4.054626 16 H 2.373770 3.121065 2.556183 2.807248 3.460080 6 7 8 9 10 6 H 0.000000 7 H 2.458955 0.000000 8 H 3.084774 1.811299 0.000000 9 C 3.197433 2.445472 2.373932 0.000000 10 H 2.940203 2.556644 3.121392 1.088633 0.000000 11 H 4.072426 2.650766 2.556509 1.089895 1.811242 12 C 3.599835 3.511728 2.807038 1.407550 2.145501 13 C 3.198126 4.054765 3.459835 2.437199 2.742212 14 H 4.452851 4.072673 2.940383 2.143499 3.084757 15 H 4.073150 5.044027 4.205620 3.412636 3.799196 16 H 2.940836 4.206113 4.061782 2.742212 2.599141 11 12 13 14 15 11 H 0.000000 12 C 2.149911 0.000000 13 C 3.412563 1.407515 0.000000 14 H 2.458887 1.090523 2.143467 0.000000 15 H 4.290976 2.149991 1.089898 2.458947 0.000000 16 H 3.799114 2.145503 1.088612 3.084761 1.811311 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.945827 1.222265 -0.254083 2 1 0 -0.809470 1.302857 -1.331137 3 1 0 -1.303275 2.150471 0.191474 4 6 0 -1.431511 0.005492 0.260426 5 6 0 -0.955393 -1.214928 -0.254403 6 1 0 -1.822838 0.006886 1.278317 7 1 0 -1.319984 -2.140481 0.190930 8 1 0 -0.819373 -1.296275 -1.331407 9 6 0 0.945645 -1.222204 0.254397 10 1 0 0.809187 -1.302471 1.331456 11 1 0 1.303128 -2.150563 -0.190831 12 6 0 1.431542 -0.005619 -0.260405 13 6 0 0.955550 1.214975 0.254067 14 1 0 1.822912 -0.007339 -1.278279 15 1 0 1.320119 2.140379 -0.191573 16 1 0 0.819556 1.296650 1.331058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5146564 4.0696748 2.4589169 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6129804224 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19751055. SCF Done: E(RB3LYP) = -234.556982679 A.U. after 13 cycles Convg = 0.2455D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036963 -0.000007006 0.000049872 2 1 0.000002191 -0.000009452 -0.000039634 3 1 -0.000004599 -0.000023821 -0.000021286 4 6 -0.000044564 0.000024602 0.000023441 5 6 -0.000057581 -0.000009598 -0.000023424 6 1 0.000010700 0.000000169 0.000004461 7 1 0.000003330 0.000036227 -0.000008999 8 1 0.000012621 0.000003893 -0.000016125 9 6 -0.000020487 -0.000015479 -0.000015492 10 1 0.000005301 0.000008510 0.000036636 11 1 0.000000918 0.000026001 0.000017122 12 6 0.000050972 0.000006328 -0.000016130 13 6 0.000038442 -0.000002533 -0.000020008 14 1 -0.000010976 -0.000001863 -0.000004264 15 1 -0.000000692 -0.000032887 0.000012607 16 1 -0.000022541 -0.000003090 0.000021225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057581 RMS 0.000023330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000061846 RMS 0.000022913 Search for a local minimum. Step number 10 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -2.80D-06 DEPred=-1.11D-06 R= 2.54D+00 SS= 1.41D+00 RLast= 7.70D-03 DXNew= 1.7838D-01 2.3100D-02 Trust test= 2.54D+00 RLast= 7.70D-03 DXMaxT set to 1.06D-01 Eigenvalues --- 0.00444 0.01819 0.02228 0.02232 0.02314 Eigenvalues --- 0.02353 0.02417 0.02571 0.02812 0.02833 Eigenvalues --- 0.03083 0.03216 0.03454 0.04891 0.07469 Eigenvalues --- 0.11686 0.13483 0.14567 0.14879 0.15214 Eigenvalues --- 0.15359 0.15738 0.16000 0.16017 0.16557 Eigenvalues --- 0.18044 0.21873 0.25401 0.32884 0.33686 Eigenvalues --- 0.34589 0.34962 0.36500 0.36644 0.36664 Eigenvalues --- 0.37531 0.40365 0.43699 0.44787 0.47375 Eigenvalues --- 0.49663 0.517491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.38160885D-08. DIIS coeffs: 1.09750 -0.07069 -0.00468 -0.01714 -0.00499 Iteration 1 RMS(Cart)= 0.00086609 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05723 -0.00004 0.00002 -0.00012 -0.00010 2.05713 R2 2.05959 -0.00002 0.00002 -0.00003 -0.00001 2.05958 R3 2.65985 -0.00006 0.00008 -0.00013 -0.00005 2.65980 R4 3.71921 -0.00002 -0.00062 -0.00030 -0.00093 3.71828 R5 4.62167 -0.00003 -0.00068 -0.00020 -0.00088 4.62079 R6 4.48578 0.00002 -0.00035 0.00075 0.00039 4.48617 R7 4.48622 0.00000 -0.00038 -0.00009 -0.00047 4.48575 R8 4.62167 0.00001 -0.00047 -0.00058 -0.00104 4.62063 R9 2.65986 -0.00002 0.00009 -0.00006 0.00003 2.65989 R10 2.06079 0.00000 0.00010 -0.00005 0.00005 2.06084 R11 2.05962 -0.00002 0.00004 -0.00012 -0.00008 2.05954 R12 2.05716 -0.00001 0.00003 -0.00003 -0.00001 2.05716 R13 3.71891 -0.00002 -0.00064 -0.00033 -0.00097 3.71794 R14 4.48640 -0.00002 -0.00035 -0.00110 -0.00145 4.48495 R15 4.62129 0.00002 -0.00050 -0.00003 -0.00053 4.62076 R16 4.62127 -0.00002 -0.00071 0.00039 -0.00032 4.62095 R17 4.48608 -0.00001 -0.00031 -0.00066 -0.00097 4.48511 R18 2.05722 -0.00002 0.00002 -0.00007 -0.00005 2.05717 R19 2.05960 -0.00003 0.00002 -0.00006 -0.00004 2.05957 R20 2.65988 -0.00004 0.00008 -0.00008 0.00000 2.65988 R21 2.65982 -0.00003 0.00008 -0.00008 0.00000 2.65982 R22 2.06079 0.00000 0.00010 -0.00005 0.00005 2.06084 R23 2.05961 -0.00001 0.00004 -0.00009 -0.00005 2.05956 R24 2.05718 -0.00003 0.00003 -0.00010 -0.00007 2.05710 A1 1.96329 0.00002 0.00001 0.00021 0.00022 1.96351 A2 2.05881 0.00001 -0.00004 0.00016 0.00012 2.05893 A3 2.06420 -0.00002 -0.00010 -0.00017 -0.00026 2.06393 A4 2.09339 0.00003 0.00001 0.00017 0.00017 2.09356 A5 2.05320 -0.00001 -0.00002 -0.00007 -0.00009 2.05311 A6 2.05319 -0.00001 -0.00002 -0.00001 -0.00003 2.05316 A7 2.06429 -0.00005 -0.00011 -0.00033 -0.00044 2.06385 A8 2.05887 0.00000 -0.00004 -0.00011 -0.00015 2.05872 A9 1.96339 0.00002 0.00000 0.00003 0.00002 1.96341 A10 1.96327 0.00002 0.00001 0.00017 0.00018 1.96344 A11 2.05879 0.00000 -0.00004 0.00008 0.00004 2.05883 A12 2.06416 -0.00001 -0.00010 -0.00016 -0.00026 2.06390 A13 2.09337 0.00004 0.00000 0.00021 0.00021 2.09359 A14 2.05319 -0.00001 -0.00002 -0.00005 -0.00007 2.05312 A15 2.05319 -0.00002 -0.00002 -0.00002 -0.00003 2.05316 A16 2.06433 -0.00005 -0.00011 -0.00033 -0.00044 2.06389 A17 2.05887 0.00001 -0.00004 0.00002 -0.00002 2.05885 A18 1.96341 0.00002 0.00000 0.00008 0.00007 1.96348 D1 0.72264 -0.00001 0.00044 -0.00024 0.00021 0.72285 D2 -2.85612 0.00000 0.00035 -0.00001 0.00034 -2.85578 D3 -3.09962 0.00001 0.00026 0.00015 0.00041 -3.09921 D4 -0.39520 0.00002 0.00016 0.00038 0.00054 -0.39466 D5 3.09950 0.00002 -0.00023 -0.00001 -0.00025 3.09926 D6 -0.72233 -0.00002 -0.00047 -0.00063 -0.00110 -0.72343 D7 0.39508 0.00001 -0.00013 -0.00023 -0.00036 0.39472 D8 2.85642 -0.00002 -0.00037 -0.00084 -0.00121 2.85521 D9 -0.72263 0.00000 -0.00044 -0.00009 -0.00053 -0.72316 D10 2.85617 -0.00001 -0.00033 -0.00045 -0.00078 2.85539 D11 3.09976 -0.00002 -0.00025 -0.00028 -0.00053 3.09923 D12 0.39538 -0.00003 -0.00014 -0.00064 -0.00078 0.39459 D13 -3.09930 -0.00003 0.00025 -0.00033 -0.00008 -3.09938 D14 0.72244 0.00000 0.00049 -0.00001 0.00048 0.72292 D15 -0.39491 -0.00001 0.00015 0.00001 0.00016 -0.39475 D16 -2.85636 0.00001 0.00038 0.00034 0.00072 -2.85564 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002739 0.001800 NO RMS Displacement 0.000866 0.001200 YES Predicted change in Energy=-1.404538D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952279 1.218576 0.247186 2 1 0 0.824225 1.299483 1.325181 3 1 0 1.310018 2.145364 -0.201066 4 6 0 1.429371 0.000108 -0.271262 5 6 0 0.952310 -1.218747 0.246433 6 1 0 1.813395 0.000464 -1.291961 7 1 0 1.310164 -2.145174 -0.202429 8 1 0 0.824856 -1.300312 1.324465 9 6 0 -0.952396 -1.218684 -0.246467 10 1 0 -0.824841 -1.300287 -1.324489 11 1 0 -1.310187 -2.145124 0.202445 12 6 0 -1.429293 0.000199 0.271306 13 6 0 -0.952229 1.218666 -0.247205 14 1 0 -1.813223 0.000520 1.292040 15 1 0 -1.309999 2.145431 0.201045 16 1 0 -0.824447 1.299528 -1.325223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088585 0.000000 3 H 1.089882 1.811337 0.000000 4 C 1.407505 2.145509 2.149720 0.000000 5 C 2.437324 2.742551 3.412544 1.407552 0.000000 6 H 2.143430 3.084694 2.458462 1.090551 2.143502 7 H 3.412484 3.799393 4.290538 2.149694 1.089863 8 H 2.742547 2.599795 3.799383 2.145431 1.088600 9 C 3.132366 3.459425 4.054306 2.675608 1.967448 10 H 3.460201 4.061893 4.206212 2.807452 2.373333 11 H 4.054039 4.204946 5.043470 3.511637 2.445200 12 C 2.675240 2.806623 3.511224 2.909697 2.675534 13 C 1.967631 2.373756 2.445131 2.675347 3.132400 14 H 3.197402 2.940158 4.072389 3.599767 3.198137 15 H 2.445217 2.556212 2.650695 3.511357 4.054355 16 H 2.373979 3.121339 2.556386 2.806959 3.459577 6 7 8 9 10 6 H 0.000000 7 H 2.458472 0.000000 8 H 3.084625 1.811275 0.000000 9 C 3.198277 2.445301 2.373418 0.000000 10 H 2.941650 2.555601 3.120650 1.088605 0.000000 11 H 4.073520 2.651445 2.555591 1.089875 1.811309 12 C 3.599837 3.511648 2.807430 1.407550 2.145504 13 C 3.197532 4.054115 3.460264 2.437351 2.742607 14 H 4.453024 4.073448 2.941543 2.143476 3.084676 15 H 4.072535 5.043544 4.206284 3.412539 3.799422 16 H 2.940558 4.205139 4.062045 2.742531 2.599815 11 12 13 14 15 11 H 0.000000 12 C 2.149730 0.000000 13 C 3.412536 1.407517 0.000000 14 H 2.458465 1.090551 2.143470 0.000000 15 H 4.290556 2.149695 1.089872 2.458485 0.000000 16 H 3.799387 2.145460 1.088572 3.084666 1.811300 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.949437 -1.219256 0.254574 2 1 0 -0.812960 -1.300061 1.331542 3 1 0 -1.309969 -2.146308 -0.190886 4 6 0 -1.431428 -0.001140 -0.260157 5 6 0 -0.951253 1.218067 0.253817 6 1 0 -1.823364 -0.001784 -1.277844 7 1 0 -1.313256 2.144229 -0.192255 8 1 0 -0.815494 1.299732 1.330827 9 6 0 0.949569 1.219390 -0.253853 10 1 0 0.813590 1.300892 -1.330853 11 1 0 1.310158 2.146094 0.192266 12 6 0 1.431360 0.000859 0.260203 13 6 0 0.951175 -1.217960 -0.254586 14 1 0 1.823202 0.000825 1.277927 15 1 0 1.313090 -2.144460 0.190875 16 1 0 0.815088 -1.298923 -1.331580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5145984 4.0708814 2.4591972 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6250036479 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19751055. SCF Done: E(RB3LYP) = -234.556982978 A.U. after 13 cycles Convg = 0.2352D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009991 0.000007843 -0.000037685 2 1 -0.000000851 0.000003438 -0.000007853 3 1 0.000009407 -0.000006390 0.000008604 4 6 0.000003138 -0.000005393 -0.000030831 5 6 -0.000002304 0.000021780 0.000045407 6 1 -0.000012775 0.000000374 0.000013775 7 1 -0.000003882 -0.000007783 -0.000005416 8 1 0.000006720 -0.000007140 -0.000010065 9 6 0.000022238 0.000014798 -0.000034073 10 1 -0.000018334 -0.000001763 0.000014141 11 1 -0.000000600 0.000002362 -0.000000882 12 6 -0.000016931 -0.000010466 0.000015123 13 6 -0.000024171 -0.000021149 0.000045823 14 1 0.000013368 0.000003123 -0.000014194 15 1 -0.000002702 0.000001296 -0.000001144 16 1 0.000017688 0.000005069 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045823 RMS 0.000016433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000039137 RMS 0.000014455 Search for a local minimum. Step number 11 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -2.99D-07 DEPred=-1.40D-07 R= 2.13D+00 Trust test= 2.13D+00 RLast= 3.78D-03 DXMaxT set to 1.06D-01 Eigenvalues --- 0.00427 0.01489 0.02228 0.02236 0.02319 Eigenvalues --- 0.02353 0.02568 0.02806 0.02822 0.03082 Eigenvalues --- 0.03214 0.03330 0.04774 0.04940 0.07375 Eigenvalues --- 0.11626 0.13489 0.14293 0.14786 0.15231 Eigenvalues --- 0.15361 0.15784 0.16000 0.16371 0.16607 Eigenvalues --- 0.18093 0.21645 0.25164 0.32860 0.33686 Eigenvalues --- 0.34144 0.34984 0.36500 0.36664 0.37071 Eigenvalues --- 0.38203 0.40061 0.43863 0.44855 0.47385 Eigenvalues --- 0.49599 0.504901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.70324814D-08. DIIS coeffs: 0.56996 0.52483 -0.09334 0.00783 -0.00928 Iteration 1 RMS(Cart)= 0.00077165 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05713 0.00001 0.00004 -0.00005 -0.00001 2.05712 R2 2.05958 -0.00002 0.00001 -0.00004 -0.00003 2.05955 R3 2.65980 0.00000 0.00005 -0.00006 -0.00001 2.65979 R4 3.71828 0.00001 0.00008 -0.00010 -0.00002 3.71826 R5 4.62079 0.00001 -0.00008 0.00038 0.00030 4.62110 R6 4.48617 -0.00004 -0.00027 -0.00049 -0.00076 4.48541 R7 4.48575 -0.00002 0.00008 -0.00063 -0.00055 4.48520 R8 4.62063 0.00003 0.00023 0.00010 0.00033 4.62095 R9 2.65989 0.00000 0.00002 -0.00002 0.00000 2.65989 R10 2.06084 -0.00002 0.00003 -0.00005 -0.00002 2.06082 R11 2.05954 0.00002 0.00006 -0.00006 0.00001 2.05955 R12 2.05716 -0.00002 0.00001 -0.00005 -0.00004 2.05712 R13 3.71794 -0.00001 0.00009 -0.00032 -0.00023 3.71771 R14 4.48495 0.00002 0.00054 -0.00021 0.00033 4.48528 R15 4.62076 -0.00001 -0.00002 -0.00034 -0.00036 4.62040 R16 4.62095 -0.00002 -0.00035 -0.00007 -0.00042 4.62053 R17 4.48511 0.00003 0.00037 0.00010 0.00047 4.48558 R18 2.05717 -0.00003 0.00002 -0.00007 -0.00005 2.05711 R19 2.05957 0.00000 0.00003 -0.00003 0.00000 2.05956 R20 2.65988 -0.00001 0.00003 -0.00005 -0.00002 2.65986 R21 2.65982 -0.00001 0.00003 -0.00005 -0.00002 2.65981 R22 2.06084 -0.00002 0.00003 -0.00005 -0.00002 2.06082 R23 2.05956 -0.00001 0.00005 -0.00008 -0.00003 2.05953 R24 2.05710 0.00003 0.00004 -0.00002 0.00002 2.05713 A1 1.96351 -0.00001 -0.00007 0.00006 0.00000 1.96350 A2 2.05893 -0.00001 -0.00008 0.00007 -0.00001 2.05892 A3 2.06393 0.00001 0.00004 -0.00007 -0.00003 2.06390 A4 2.09356 0.00000 -0.00006 0.00009 0.00004 2.09360 A5 2.05311 0.00000 0.00001 -0.00001 0.00000 2.05312 A6 2.05316 0.00000 -0.00001 0.00000 -0.00001 2.05315 A7 2.06385 -0.00001 0.00011 -0.00019 -0.00008 2.06377 A8 2.05872 0.00002 0.00006 0.00001 0.00007 2.05879 A9 1.96341 -0.00001 0.00000 0.00000 0.00000 1.96342 A10 1.96344 0.00000 -0.00005 0.00006 0.00001 1.96346 A11 2.05883 0.00001 -0.00004 0.00008 0.00004 2.05887 A12 2.06390 -0.00001 0.00004 -0.00010 -0.00007 2.06383 A13 2.09359 -0.00001 -0.00007 0.00008 0.00000 2.09359 A14 2.05312 0.00000 0.00001 -0.00002 -0.00001 2.05311 A15 2.05316 0.00000 -0.00001 0.00001 0.00000 2.05316 A16 2.06389 0.00001 0.00011 -0.00016 -0.00005 2.06384 A17 2.05885 0.00000 0.00000 -0.00003 -0.00003 2.05882 A18 1.96348 0.00000 -0.00002 0.00000 -0.00002 1.96346 D1 0.72285 0.00001 0.00016 0.00005 0.00021 0.72306 D2 -2.85578 0.00001 0.00003 0.00026 0.00029 -2.85549 D3 -3.09921 0.00001 -0.00003 0.00016 0.00013 -3.09908 D4 -0.39466 0.00001 -0.00015 0.00037 0.00022 -0.39445 D5 3.09926 0.00001 -0.00006 0.00029 0.00022 3.09948 D6 -0.72343 0.00002 0.00020 0.00001 0.00021 -0.72322 D7 0.39472 0.00001 0.00006 0.00008 0.00014 0.39485 D8 2.85521 0.00001 0.00032 -0.00020 0.00013 2.85534 D9 -0.72316 0.00000 -0.00001 0.00007 0.00005 -0.72310 D10 2.85539 0.00001 0.00017 -0.00009 0.00008 2.85547 D11 3.09923 0.00001 0.00009 -0.00001 0.00008 3.09931 D12 0.39459 0.00001 0.00028 -0.00017 0.00011 0.39470 D13 -3.09938 0.00001 0.00022 -0.00005 0.00017 -3.09921 D14 0.72292 0.00001 0.00009 0.00023 0.00032 0.72324 D15 -0.39475 0.00000 0.00004 0.00010 0.00014 -0.39461 D16 -2.85564 0.00001 -0.00009 0.00038 0.00029 -2.85535 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001992 0.001800 NO RMS Displacement 0.000772 0.001200 YES Predicted change in Energy=-6.980964D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952449 1.218679 0.246666 2 1 0 0.824678 1.300133 1.324649 3 1 0 1.310229 2.145175 -0.202116 4 6 0 1.429300 -0.000089 -0.271280 5 6 0 0.952107 -1.218666 0.246947 6 1 0 1.813322 -0.000232 -1.291967 7 1 0 1.310014 -2.145288 -0.201478 8 1 0 0.824507 -1.299772 1.324976 9 6 0 -0.952212 -1.218635 -0.246959 10 1 0 -0.824424 -1.299774 -1.324961 11 1 0 -1.310063 -2.145273 0.201495 12 6 0 -1.429326 -0.000041 0.271265 13 6 0 -0.952331 1.218702 -0.246637 14 1 0 -1.813380 -0.000216 1.291939 15 1 0 -1.310178 2.145184 0.202100 16 1 0 -0.824689 1.300124 -1.324642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088580 0.000000 3 H 1.089866 1.811317 0.000000 4 C 1.407498 2.145492 2.149679 0.000000 5 C 2.437345 2.742632 3.412527 1.407552 0.000000 6 H 2.143417 3.084646 2.458383 1.090538 2.143486 7 H 3.412471 3.799412 4.290463 2.149646 1.089867 8 H 2.742575 2.599905 3.799421 2.145457 1.088580 9 C 3.132394 3.459982 4.054117 2.675265 1.967327 10 H 3.459753 4.061955 4.205377 2.806901 2.373508 11 H 4.054278 4.205878 5.043488 3.511330 2.445011 12 C 2.675581 2.807241 3.511581 2.909656 2.675232 13 C 1.967621 2.373464 2.445304 2.675486 3.132295 14 H 3.198142 2.941314 4.073308 3.599810 3.197585 15 H 2.445379 2.555746 2.651400 3.511556 4.054064 16 H 2.373575 3.120761 2.555787 2.807239 3.459943 6 7 8 9 10 6 H 0.000000 7 H 2.458404 0.000000 8 H 3.084631 1.811264 0.000000 9 C 3.197612 2.445081 2.373666 0.000000 10 H 2.940681 2.555960 3.121080 1.088578 0.000000 11 H 4.072734 2.650884 2.556065 1.089875 1.811293 12 C 3.599786 3.511346 2.807022 1.407539 2.145495 13 C 3.198023 4.054216 3.459744 2.437336 2.742601 14 H 4.453037 4.072741 2.940814 2.143446 3.084648 15 H 4.073241 5.043454 4.205407 3.412487 3.799422 16 H 2.941274 4.205866 4.061992 2.742591 2.599898 11 12 13 14 15 11 H 0.000000 12 C 2.149677 0.000000 13 C 3.412495 1.407509 0.000000 14 H 2.458387 1.090538 2.143451 0.000000 15 H 4.290457 2.149644 1.089857 2.458395 0.000000 16 H 3.799400 2.145445 1.088585 3.084622 1.811289 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.951201 1.218140 -0.254061 2 1 0 -0.815095 1.299678 -1.331017 3 1 0 -1.312993 2.144427 0.191930 4 6 0 -1.431368 -0.000907 0.260154 5 6 0 -0.949460 -1.219205 -0.254353 6 1 0 -1.823318 -0.001279 1.277822 7 1 0 -1.310312 -2.146035 0.191270 8 1 0 -0.813430 -1.300226 -1.331357 9 6 0 0.950960 -1.218085 0.254352 10 1 0 0.814837 -1.299308 1.331327 11 1 0 1.312819 -2.144514 -0.191309 12 6 0 1.431392 0.000787 -0.260138 13 6 0 0.949683 1.219250 0.254045 14 1 0 1.823374 0.000842 -1.277794 15 1 0 1.310478 2.145942 -0.191890 16 1 0 0.813612 1.300589 1.331025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5146452 4.0710304 2.4592385 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6272717757 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19751055. SCF Done: E(RB3LYP) = -234.556983014 A.U. after 13 cycles Convg = 0.3897D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004742 -0.000016037 0.000010848 2 1 0.000011438 0.000002996 -0.000001325 3 1 0.000002166 0.000004551 0.000001781 4 6 0.000016256 0.000019368 -0.000017024 5 6 0.000000897 0.000007224 -0.000017337 6 1 -0.000011733 -0.000002937 0.000005566 7 1 -0.000000551 -0.000009158 -0.000000269 8 1 -0.000008652 -0.000004835 0.000000227 9 6 0.000029333 -0.000011337 0.000023671 10 1 -0.000004777 -0.000003783 -0.000001925 11 1 -0.000005416 -0.000002122 -0.000005959 12 6 -0.000011584 0.000024394 0.000022361 13 6 -0.000036899 -0.000027199 -0.000023842 14 1 0.000011534 0.000001122 -0.000005423 15 1 0.000003042 0.000012423 0.000004063 16 1 0.000000203 0.000005330 0.000004587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036899 RMS 0.000013040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000020976 RMS 0.000008246 Search for a local minimum. Step number 12 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -3.58D-08 DEPred=-6.98D-08 R= 5.13D-01 Trust test= 5.13D-01 RLast= 1.54D-03 DXMaxT set to 1.06D-01 Eigenvalues --- 0.00446 0.01791 0.02228 0.02237 0.02322 Eigenvalues --- 0.02353 0.02568 0.02813 0.02893 0.03083 Eigenvalues --- 0.03226 0.03775 0.04704 0.06589 0.07386 Eigenvalues --- 0.11719 0.13512 0.14737 0.14953 0.15231 Eigenvalues --- 0.15362 0.15787 0.16000 0.16451 0.16737 Eigenvalues --- 0.18152 0.21877 0.25639 0.32741 0.33686 Eigenvalues --- 0.34293 0.34989 0.36500 0.36664 0.37010 Eigenvalues --- 0.39046 0.40009 0.43815 0.44892 0.47771 Eigenvalues --- 0.49662 0.511231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.56398 0.27075 0.16808 -0.00799 0.00517 Iteration 1 RMS(Cart)= 0.00021933 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05712 -0.00001 0.00002 -0.00003 -0.00001 2.05711 R2 2.05955 0.00001 0.00001 -0.00001 0.00000 2.05955 R3 2.65979 -0.00001 0.00001 -0.00003 -0.00002 2.65977 R4 3.71826 0.00001 0.00009 0.00016 0.00025 3.71851 R5 4.62110 0.00000 -0.00007 0.00013 0.00005 4.62115 R6 4.48541 0.00001 0.00024 -0.00004 0.00020 4.48560 R7 4.48520 0.00002 0.00030 0.00010 0.00039 4.48559 R8 4.62095 0.00000 0.00000 0.00017 0.00017 4.62112 R9 2.65989 0.00001 0.00000 0.00000 0.00000 2.65989 R10 2.06082 -0.00001 -0.00001 -0.00002 -0.00003 2.06079 R11 2.05955 0.00000 0.00001 0.00000 0.00001 2.05956 R12 2.05712 0.00001 0.00001 0.00000 0.00001 2.05713 R13 3.71771 0.00000 0.00019 -0.00004 0.00015 3.71786 R14 4.48528 -0.00001 0.00008 0.00000 0.00008 4.48536 R15 4.62040 0.00000 0.00021 0.00004 0.00025 4.62065 R16 4.62053 0.00001 0.00015 -0.00001 0.00014 4.62067 R17 4.48558 -0.00002 -0.00007 -0.00012 -0.00019 4.48539 R18 2.05711 0.00001 0.00003 -0.00002 0.00001 2.05712 R19 2.05956 0.00000 0.00001 -0.00001 0.00000 2.05956 R20 2.65986 0.00002 0.00001 0.00000 0.00001 2.65987 R21 2.65981 -0.00001 0.00001 -0.00003 -0.00002 2.65978 R22 2.06082 -0.00001 -0.00001 -0.00002 -0.00003 2.06079 R23 2.05953 0.00001 0.00002 0.00000 0.00002 2.05955 R24 2.05713 -0.00001 0.00000 -0.00001 -0.00001 2.05712 A1 1.96350 -0.00001 -0.00004 0.00001 -0.00004 1.96347 A2 2.05892 0.00000 -0.00002 0.00003 0.00000 2.05892 A3 2.06390 0.00000 0.00005 -0.00002 0.00004 2.06394 A4 2.09360 -0.00001 -0.00006 0.00002 -0.00004 2.09356 A5 2.05312 0.00001 0.00001 0.00001 0.00002 2.05313 A6 2.05315 0.00000 0.00001 -0.00001 0.00000 2.05315 A7 2.06377 0.00001 0.00010 -0.00002 0.00008 2.06385 A8 2.05879 0.00000 -0.00001 0.00004 0.00003 2.05882 A9 1.96342 -0.00001 -0.00002 0.00000 -0.00002 1.96339 A10 1.96346 -0.00001 -0.00004 -0.00002 -0.00006 1.96340 A11 2.05887 0.00000 -0.00003 0.00000 -0.00003 2.05884 A12 2.06383 0.00000 0.00007 -0.00004 0.00002 2.06385 A13 2.09359 -0.00001 -0.00005 0.00002 -0.00003 2.09356 A14 2.05311 0.00001 0.00002 0.00000 0.00002 2.05313 A15 2.05316 0.00000 0.00000 -0.00001 0.00000 2.05315 A16 2.06384 0.00001 0.00009 0.00000 0.00009 2.06393 A17 2.05882 0.00001 0.00001 0.00007 0.00008 2.05890 A18 1.96346 -0.00001 -0.00002 0.00002 0.00000 1.96346 D1 0.72306 0.00000 -0.00009 -0.00001 -0.00011 0.72295 D2 -2.85549 -0.00001 -0.00020 0.00004 -0.00015 -2.85565 D3 -3.09908 0.00000 -0.00013 0.00001 -0.00012 -3.09920 D4 -0.39445 -0.00001 -0.00023 0.00006 -0.00017 -0.39461 D5 3.09948 -0.00001 -0.00005 0.00002 -0.00003 3.09945 D6 -0.72322 0.00000 0.00006 0.00004 0.00010 -0.72312 D7 0.39485 0.00000 0.00005 -0.00004 0.00001 0.39486 D8 2.85534 0.00000 0.00016 -0.00002 0.00014 2.85548 D9 -0.72310 -0.00001 0.00003 -0.00005 -0.00002 -0.72312 D10 2.85547 -0.00001 0.00011 -0.00010 0.00001 2.85548 D11 3.09931 0.00000 0.00006 0.00005 0.00011 3.09941 D12 0.39470 0.00001 0.00013 0.00000 0.00013 0.39483 D13 -3.09921 0.00000 -0.00007 0.00005 -0.00002 -3.09923 D14 0.72324 -0.00001 -0.00019 -0.00008 -0.00027 0.72297 D15 -0.39461 0.00000 -0.00014 0.00010 -0.00004 -0.39465 D16 -2.85535 -0.00001 -0.00026 -0.00003 -0.00029 -2.85564 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000663 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-1.556149D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,13) 1.9676 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4454 -DE/DX = 0.0 ! ! R6 R(1,16) 2.3736 -DE/DX = 0.0 ! ! R7 R(2,13) 2.3735 -DE/DX = 0.0 ! ! R8 R(3,13) 2.4453 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4076 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R13 R(5,9) 1.9673 -DE/DX = 0.0 ! ! R14 R(5,10) 2.3735 -DE/DX = 0.0 ! ! R15 R(5,11) 2.445 -DE/DX = 0.0 ! ! R16 R(7,9) 2.4451 -DE/DX = 0.0 ! ! R17 R(8,9) 2.3737 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0886 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R20 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4075 -DE/DX = 0.0 ! ! R22 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.5005 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9672 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.2528 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9544 -DE/DX = 0.0 ! ! A5 A(1,4,6) 117.6349 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.6368 -DE/DX = 0.0 ! ! A7 A(4,5,7) 118.2453 -DE/DX = 0.0 ! ! A8 A(4,5,8) 117.9597 -DE/DX = 0.0 ! ! A9 A(7,5,8) 112.4954 -DE/DX = 0.0 ! ! A10 A(10,9,11) 112.4977 -DE/DX = 0.0 ! ! A11 A(10,9,12) 117.9644 -DE/DX = 0.0 ! ! A12 A(11,9,12) 118.2487 -DE/DX = 0.0 ! ! A13 A(9,12,13) 119.9539 -DE/DX = 0.0 ! ! A14 A(9,12,14) 117.6343 -DE/DX = 0.0 ! ! A15 A(13,12,14) 117.6372 -DE/DX = 0.0 ! ! A16 A(12,13,15) 118.2494 -DE/DX = 0.0 ! ! A17 A(12,13,16) 117.9618 -DE/DX = 0.0 ! ! A18 A(15,13,16) 112.4981 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 41.4282 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -163.6077 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -177.5642 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -22.6 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 177.5871 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -41.4374 -DE/DX = 0.0 ! ! D7 D(6,4,5,7) 22.6234 -DE/DX = 0.0 ! ! D8 D(6,4,5,8) 163.5989 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) -41.4308 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) 163.6065 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) 177.5772 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) 22.6145 -DE/DX = 0.0 ! ! D13 D(9,12,13,15) -177.5714 -DE/DX = 0.0 ! ! D14 D(9,12,13,16) 41.4386 -DE/DX = 0.0 ! ! D15 D(14,12,13,15) -22.6095 -DE/DX = 0.0 ! ! D16 D(14,12,13,16) -163.5994 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952449 1.218679 0.246666 2 1 0 0.824678 1.300133 1.324649 3 1 0 1.310229 2.145175 -0.202116 4 6 0 1.429300 -0.000089 -0.271280 5 6 0 0.952107 -1.218666 0.246947 6 1 0 1.813322 -0.000232 -1.291967 7 1 0 1.310014 -2.145288 -0.201478 8 1 0 0.824507 -1.299772 1.324976 9 6 0 -0.952212 -1.218635 -0.246959 10 1 0 -0.824424 -1.299774 -1.324961 11 1 0 -1.310063 -2.145273 0.201495 12 6 0 -1.429326 -0.000041 0.271265 13 6 0 -0.952331 1.218702 -0.246637 14 1 0 -1.813380 -0.000216 1.291939 15 1 0 -1.310178 2.145184 0.202100 16 1 0 -0.824689 1.300124 -1.324642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088580 0.000000 3 H 1.089866 1.811317 0.000000 4 C 1.407498 2.145492 2.149679 0.000000 5 C 2.437345 2.742632 3.412527 1.407552 0.000000 6 H 2.143417 3.084646 2.458383 1.090538 2.143486 7 H 3.412471 3.799412 4.290463 2.149646 1.089867 8 H 2.742575 2.599905 3.799421 2.145457 1.088580 9 C 3.132394 3.459982 4.054117 2.675265 1.967327 10 H 3.459753 4.061955 4.205377 2.806901 2.373508 11 H 4.054278 4.205878 5.043488 3.511330 2.445011 12 C 2.675581 2.807241 3.511581 2.909656 2.675232 13 C 1.967621 2.373464 2.445304 2.675486 3.132295 14 H 3.198142 2.941314 4.073308 3.599810 3.197585 15 H 2.445379 2.555746 2.651400 3.511556 4.054064 16 H 2.373575 3.120761 2.555787 2.807239 3.459943 6 7 8 9 10 6 H 0.000000 7 H 2.458404 0.000000 8 H 3.084631 1.811264 0.000000 9 C 3.197612 2.445081 2.373666 0.000000 10 H 2.940681 2.555960 3.121080 1.088578 0.000000 11 H 4.072734 2.650884 2.556065 1.089875 1.811293 12 C 3.599786 3.511346 2.807022 1.407539 2.145495 13 C 3.198023 4.054216 3.459744 2.437336 2.742601 14 H 4.453037 4.072741 2.940814 2.143446 3.084648 15 H 4.073241 5.043454 4.205407 3.412487 3.799422 16 H 2.941274 4.205866 4.061992 2.742591 2.599898 11 12 13 14 15 11 H 0.000000 12 C 2.149677 0.000000 13 C 3.412495 1.407509 0.000000 14 H 2.458387 1.090538 2.143451 0.000000 15 H 4.290457 2.149644 1.089857 2.458395 0.000000 16 H 3.799400 2.145445 1.088585 3.084622 1.811289 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.951201 1.218140 -0.254061 2 1 0 -0.815095 1.299678 -1.331017 3 1 0 -1.312993 2.144427 0.191930 4 6 0 -1.431368 -0.000907 0.260154 5 6 0 -0.949460 -1.219205 -0.254353 6 1 0 -1.823318 -0.001279 1.277822 7 1 0 -1.310312 -2.146035 0.191270 8 1 0 -0.813430 -1.300226 -1.331357 9 6 0 0.950960 -1.218085 0.254352 10 1 0 0.814837 -1.299308 1.331327 11 1 0 1.312819 -2.144514 -0.191309 12 6 0 1.431392 0.000787 -0.260138 13 6 0 0.949683 1.219250 0.254045 14 1 0 1.823374 0.000842 -1.277794 15 1 0 1.310478 2.145942 -0.191890 16 1 0 0.813612 1.300589 1.331025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5146452 4.0710304 2.4592385 ********************************************************************** 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18657 -10.18655 -10.18655 -10.18653 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80655 -0.74814 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54152 -0.46974 -0.44893 -0.43223 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33446 -0.26417 -0.19347 Alpha virt. eigenvalues -- -0.01123 0.06356 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14653 0.15200 0.15430 0.18921 0.19152 Alpha virt. eigenvalues -- 0.19792 0.19916 0.22333 0.30419 0.31674 Alpha virt. eigenvalues -- 0.35230 0.35280 0.50257 0.51133 0.51634 Alpha virt. eigenvalues -- 0.52405 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63428 0.64906 0.66891 0.74335 0.74749 Alpha virt. eigenvalues -- 0.79549 0.80636 0.81029 0.83901 0.85958 Alpha virt. eigenvalues -- 0.86124 0.87829 0.90601 0.93796 0.94168 Alpha virt. eigenvalues -- 0.94234 0.96054 0.97655 1.04808 1.16482 Alpha virt. eigenvalues -- 1.17997 1.22309 1.24485 1.37531 1.39590 Alpha virt. eigenvalues -- 1.40550 1.52921 1.56366 1.58505 1.71492 Alpha virt. eigenvalues -- 1.73395 1.74577 1.80038 1.80931 1.89204 Alpha virt. eigenvalues -- 1.95328 2.01549 2.04008 2.08512 2.08580 Alpha virt. eigenvalues -- 2.09171 2.24235 2.24530 2.26421 2.27460 Alpha virt. eigenvalues -- 2.28712 2.29590 2.30997 2.47292 2.51649 Alpha virt. eigenvalues -- 2.58636 2.59398 2.76193 2.79155 2.81316 Alpha virt. eigenvalues -- 2.84709 4.14461 4.25295 4.26649 4.42184 Alpha virt. eigenvalues -- 4.42277 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092080 0.375402 0.359567 0.552917 -0.047607 -0.053269 2 H 0.375402 0.575609 -0.041722 -0.033086 -0.008050 0.005619 3 H 0.359567 -0.041722 0.577356 -0.028098 0.005478 -0.007271 4 C 0.552917 -0.033086 -0.028098 4.831667 0.552792 0.377855 5 C -0.047607 -0.008050 0.005478 0.552792 5.092125 -0.053271 6 H -0.053269 0.005619 -0.007271 0.377855 -0.053271 0.616929 7 H 0.005478 -0.000122 -0.000204 -0.028097 0.359560 -0.007270 8 H -0.008050 0.004808 -0.000122 -0.033090 0.375397 0.005619 9 C -0.021653 -0.000150 0.000564 -0.040073 0.148866 -0.001121 10 H -0.000150 0.000066 -0.000044 -0.007667 -0.023427 0.001525 11 H 0.000565 -0.000044 -0.000002 0.002174 -0.009400 -0.000048 12 C -0.040059 -0.007664 0.002173 -0.055281 -0.040076 -0.000546 13 C 0.148720 -0.023418 -0.009384 -0.040066 -0.021657 -0.001119 14 H -0.001118 0.001522 -0.000048 -0.000547 -0.001122 0.000027 15 H -0.009383 -0.002093 -0.000787 0.002173 0.000565 -0.000048 16 H -0.023414 0.002412 -0.002092 -0.007665 -0.000150 0.001522 7 8 9 10 11 12 1 C 0.005478 -0.008050 -0.021653 -0.000150 0.000565 -0.040059 2 H -0.000122 0.004808 -0.000150 0.000066 -0.000044 -0.007664 3 H -0.000204 -0.000122 0.000564 -0.000044 -0.000002 0.002173 4 C -0.028097 -0.033090 -0.040073 -0.007667 0.002174 -0.055281 5 C 0.359560 0.375397 0.148866 -0.023427 -0.009400 -0.040076 6 H -0.007270 0.005619 -0.001121 0.001525 -0.000048 -0.000546 7 H 0.577367 -0.041718 -0.009400 -0.002090 -0.000790 0.002174 8 H -0.041718 0.575619 -0.023418 0.002412 -0.002090 -0.007664 9 C -0.009400 -0.023418 5.092080 0.375399 0.359562 0.552797 10 H -0.002090 0.002412 0.375399 0.575620 -0.041717 -0.033089 11 H -0.000790 -0.002090 0.359562 -0.041717 0.577362 -0.028096 12 C 0.002174 -0.007664 0.552797 -0.033089 -0.028096 4.831664 13 C 0.000565 -0.000150 -0.047608 -0.008050 0.005478 0.552913 14 H -0.000048 0.001525 -0.053270 0.005619 -0.007270 0.377856 15 H -0.000002 -0.000044 0.005478 -0.000122 -0.000204 -0.028100 16 H -0.000044 0.000066 -0.008051 0.004808 -0.000122 -0.033089 13 14 15 16 1 C 0.148720 -0.001118 -0.009383 -0.023414 2 H -0.023418 0.001522 -0.002093 0.002412 3 H -0.009384 -0.000048 -0.000787 -0.002092 4 C -0.040066 -0.000547 0.002173 -0.007665 5 C -0.021657 -0.001122 0.000565 -0.000150 6 H -0.001119 0.000027 -0.000048 0.001522 7 H 0.000565 -0.000048 -0.000002 -0.000044 8 H -0.000150 0.001525 -0.000044 0.000066 9 C -0.047608 -0.053270 0.005478 -0.008051 10 H -0.008050 0.005619 -0.000122 0.004808 11 H 0.005478 -0.007270 -0.000204 -0.000122 12 C 0.552913 0.377856 -0.028100 -0.033089 13 C 5.092126 -0.053270 0.359565 0.375401 14 H -0.053270 0.616932 -0.007271 0.005619 15 H 0.359565 -0.007271 0.577363 -0.041723 16 H 0.375401 0.005619 -0.041723 0.575617 Mulliken atomic charges: 1 1 C -0.330024 2 H 0.150912 3 H 0.144637 4 C -0.045909 5 C -0.330021 6 H 0.114869 7 H 0.144641 8 H 0.150900 9 C -0.330001 10 H 0.150905 11 H 0.144643 12 C -0.045912 13 C -0.330045 14 H 0.114867 15 H 0.144633 16 H 0.150905 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034475 4 C 0.068960 5 C -0.034480 9 C -0.034453 12 C 0.068955 13 C -0.034507 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.0643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3968 YY= -35.5131 ZZ= -36.3847 XY= -0.0041 XZ= -1.6708 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2986 YY= 2.5851 ZZ= 1.7135 XY= -0.0041 XZ= -1.6708 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0003 ZZZ= 0.0000 XYY= -0.0002 XXY= -0.0013 XXZ= -0.0002 XZZ= -0.0002 YZZ= 0.0005 YYZ= -0.0001 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0043 YYYY= -319.8338 ZZZZ= -91.2922 XXXY= -0.0274 XXXZ= -10.2085 YYYX= -0.0063 YYYZ= -0.0055 ZZZX= -1.4137 ZZZY= -0.0009 XXYY= -111.4077 XXZZ= -73.1102 YYZZ= -70.6282 XXYZ= -0.0012 YYXZ= -3.3171 ZZXY= -0.0004 N-N= 2.306272717757D+02 E-N=-1.003389703038D+03 KE= 2.321956431872D+02 1|1|UNPC-CH-LAPTOP-19|FOpt|RB3LYP|6-31G(d)|C6H10|PB307|25-Mar-2010|0|| # opt freq b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1| C,0.9524485825,1.2186787257,0.2466660651|H,0.8246776526,1.3001327916,1 .3246486034|H,1.3102287616,2.1451751889,-0.2021164859|C,1.4293000944,- 0.0000894022,-0.2712804327|C,0.9521071726,-1.2186664263,0.2469474152|H ,1.8133220433,-0.0002318084,-1.2919666232|H,1.3100135265,-2.1452876684 ,-0.201477855|H,0.8245065593,-1.2997719079,1.3249762109|C,-0.952211944 2,-1.2186345193,-0.2469589987|H,-0.8244244213,-1.2997736931,-1.3249608 802|H,-1.3100625907,-2.1452729452,0.2014951016|C,-1.42932622,-0.000040 663,0.2712653322|C,-0.9523308367,1.2187016159,-0.2466372105|H,-1.81338 04551,-0.0002160134,1.2919392675|H,-1.3101779063,2.1451840669,0.202099 666|H,-0.8246886884,1.3001239181,-1.3246422157||Version=IA32W-G09RevA. 02|State=1-A|HF=-234.556983|RMSD=3.897e-009|RMSF=1.304e-005|Dipole=0.0 000309,-0.0001153,0.0000018|Quadrupole=-3.214948,1.9219738,1.2929741,0 .0001015,-1.207311,0.0000202|PG=C01 [X(C6H10)]||@ BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 30 minutes 14.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 25 13:49:17 2010. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=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; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\pb307\Desktop\Comp Labs\Module 3\Cope\Transition state\Chair\chair ts opt redundant part 2 freq 6-31g(d).chk Charge = 0 Multiplicity = 1 C,0,0.9524485825,1.2186787257,0.2466660651 H,0,0.8246776526,1.3001327916,1.3246486034 H,0,1.3102287616,2.1451751889,-0.2021164859 C,0,1.4293000944,-0.0000894022,-0.2712804327 C,0,0.9521071726,-1.2186664263,0.2469474152 H,0,1.8133220433,-0.0002318084,-1.2919666232 H,0,1.3100135265,-2.1452876684,-0.201477855 H,0,0.8245065593,-1.2997719079,1.3249762109 C,0,-0.9522119442,-1.2186345193,-0.2469589987 H,0,-0.8244244213,-1.2997736931,-1.3249608802 H,0,-1.3100625907,-2.1452729452,0.2014951016 C,0,-1.42932622,-0.000040663,0.2712653322 C,0,-0.9523308367,1.2187016159,-0.2466372105 H,0,-1.8133804551,-0.0002160134,1.2919392675 H,0,-1.3101779063,2.1451840669,0.202099666 H,0,-0.8246886884,1.3001239181,-1.3246422157 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.9676 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4454 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.3736 calculate D2E/DX2 analytically ! ! R7 R(2,13) 2.3735 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.4453 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4076 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.9673 calculate D2E/DX2 analytically ! ! R14 R(5,10) 2.3735 calculate D2E/DX2 analytically ! ! R15 R(5,11) 2.445 calculate D2E/DX2 analytically ! ! R16 R(7,9) 2.4451 calculate D2E/DX2 analytically ! ! R17 R(8,9) 2.3737 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0886 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0899 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.4075 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.4075 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.0905 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.0899 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.5005 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.9672 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 118.2528 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.9544 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 117.6349 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 117.6368 calculate D2E/DX2 analytically ! ! A7 A(4,5,7) 118.2453 calculate D2E/DX2 analytically ! ! A8 A(4,5,8) 117.9597 calculate D2E/DX2 analytically ! ! A9 A(7,5,8) 112.4954 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 112.4977 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 117.9644 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 118.2487 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 119.9539 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 117.6343 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 117.6372 calculate D2E/DX2 analytically ! ! A16 A(12,13,15) 118.2494 calculate D2E/DX2 analytically ! ! A17 A(12,13,16) 117.9618 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 112.4981 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 41.4282 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -163.6077 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -177.5642 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -22.6 calculate D2E/DX2 analytically ! ! D5 D(1,4,5,7) 177.5871 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,8) -41.4374 calculate D2E/DX2 analytically ! ! D7 D(6,4,5,7) 22.6234 calculate D2E/DX2 analytically ! ! D8 D(6,4,5,8) 163.5989 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) -41.4308 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) 163.6065 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) 177.5772 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) 22.6145 calculate D2E/DX2 analytically ! ! D13 D(9,12,13,15) -177.5714 calculate D2E/DX2 analytically ! ! D14 D(9,12,13,16) 41.4386 calculate D2E/DX2 analytically ! ! D15 D(14,12,13,15) -22.6095 calculate D2E/DX2 analytically ! ! D16 D(14,12,13,16) -163.5994 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 0.952449 1.218679 0.246666 2 1 0 0.824678 1.300133 1.324649 3 1 0 1.310229 2.145175 -0.202116 4 6 0 1.429300 -0.000089 -0.271280 5 6 0 0.952107 -1.218666 0.246947 6 1 0 1.813322 -0.000232 -1.291967 7 1 0 1.310014 -2.145288 -0.201478 8 1 0 0.824507 -1.299772 1.324976 9 6 0 -0.952212 -1.218635 -0.246959 10 1 0 -0.824424 -1.299774 -1.324961 11 1 0 -1.310063 -2.145273 0.201495 12 6 0 -1.429326 -0.000041 0.271265 13 6 0 -0.952331 1.218702 -0.246637 14 1 0 -1.813380 -0.000216 1.291939 15 1 0 -1.310178 2.145184 0.202100 16 1 0 -0.824689 1.300124 -1.324642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088580 0.000000 3 H 1.089866 1.811317 0.000000 4 C 1.407498 2.145492 2.149679 0.000000 5 C 2.437345 2.742632 3.412527 1.407552 0.000000 6 H 2.143417 3.084646 2.458383 1.090538 2.143486 7 H 3.412471 3.799412 4.290463 2.149646 1.089867 8 H 2.742575 2.599905 3.799421 2.145457 1.088580 9 C 3.132394 3.459982 4.054117 2.675265 1.967327 10 H 3.459753 4.061955 4.205377 2.806901 2.373508 11 H 4.054278 4.205878 5.043488 3.511330 2.445011 12 C 2.675581 2.807241 3.511581 2.909656 2.675232 13 C 1.967621 2.373464 2.445304 2.675486 3.132295 14 H 3.198142 2.941314 4.073308 3.599810 3.197585 15 H 2.445379 2.555746 2.651400 3.511556 4.054064 16 H 2.373575 3.120761 2.555787 2.807239 3.459943 6 7 8 9 10 6 H 0.000000 7 H 2.458404 0.000000 8 H 3.084631 1.811264 0.000000 9 C 3.197612 2.445081 2.373666 0.000000 10 H 2.940681 2.555960 3.121080 1.088578 0.000000 11 H 4.072734 2.650884 2.556065 1.089875 1.811293 12 C 3.599786 3.511346 2.807022 1.407539 2.145495 13 C 3.198023 4.054216 3.459744 2.437336 2.742601 14 H 4.453037 4.072741 2.940814 2.143446 3.084648 15 H 4.073241 5.043454 4.205407 3.412487 3.799422 16 H 2.941274 4.205866 4.061992 2.742591 2.599898 11 12 13 14 15 11 H 0.000000 12 C 2.149677 0.000000 13 C 3.412495 1.407509 0.000000 14 H 2.458387 1.090538 2.143451 0.000000 15 H 4.290457 2.149644 1.089857 2.458395 0.000000 16 H 3.799400 2.145445 1.088585 3.084622 1.811289 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.951201 1.218140 -0.254061 2 1 0 -0.815095 1.299678 -1.331017 3 1 0 -1.312993 2.144427 0.191930 4 6 0 -1.431368 -0.000907 0.260154 5 6 0 -0.949460 -1.219205 -0.254353 6 1 0 -1.823318 -0.001279 1.277822 7 1 0 -1.310312 -2.146035 0.191270 8 1 0 -0.813430 -1.300226 -1.331357 9 6 0 0.950960 -1.218085 0.254352 10 1 0 0.814837 -1.299308 1.331327 11 1 0 1.312819 -2.144514 -0.191309 12 6 0 1.431392 0.000787 -0.260138 13 6 0 0.949683 1.219250 0.254045 14 1 0 1.823374 0.000842 -1.277794 15 1 0 1.310478 2.145942 -0.191890 16 1 0 0.813612 1.300589 1.331025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5146452 4.0710304 2.4592385 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6272717757 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: C:\Documents and Settings\pb307\De sktop\Comp Labs\Module 3\Cope\Transition state\Chair\chair ts opt redundant part 2 freq 6-31g(d).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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19751055. SCF Done: E(RB3LYP) = -234.556983014 A.U. after 1 cycles Convg = 0.4708D-09 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=19461484. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.19D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D-14 2.07D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18657 -10.18655 -10.18655 -10.18653 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80655 -0.74814 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54152 -0.46974 -0.44893 -0.43223 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33446 -0.26417 -0.19347 Alpha virt. eigenvalues -- -0.01123 0.06356 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14653 0.15200 0.15430 0.18921 0.19152 Alpha virt. eigenvalues -- 0.19792 0.19916 0.22333 0.30419 0.31674 Alpha virt. eigenvalues -- 0.35230 0.35280 0.50257 0.51133 0.51634 Alpha virt. eigenvalues -- 0.52405 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63428 0.64906 0.66891 0.74335 0.74749 Alpha virt. eigenvalues -- 0.79549 0.80636 0.81029 0.83901 0.85958 Alpha virt. eigenvalues -- 0.86124 0.87829 0.90601 0.93796 0.94168 Alpha virt. eigenvalues -- 0.94234 0.96054 0.97655 1.04808 1.16482 Alpha virt. eigenvalues -- 1.17997 1.22309 1.24485 1.37531 1.39590 Alpha virt. eigenvalues -- 1.40550 1.52921 1.56366 1.58505 1.71492 Alpha virt. eigenvalues -- 1.73395 1.74577 1.80038 1.80931 1.89204 Alpha virt. eigenvalues -- 1.95328 2.01549 2.04008 2.08512 2.08580 Alpha virt. eigenvalues -- 2.09171 2.24235 2.24530 2.26421 2.27460 Alpha virt. eigenvalues -- 2.28712 2.29590 2.30997 2.47292 2.51649 Alpha virt. eigenvalues -- 2.58636 2.59398 2.76193 2.79155 2.81316 Alpha virt. eigenvalues -- 2.84709 4.14461 4.25295 4.26649 4.42184 Alpha virt. eigenvalues -- 4.42277 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092080 0.375402 0.359567 0.552917 -0.047607 -0.053269 2 H 0.375402 0.575609 -0.041722 -0.033086 -0.008050 0.005619 3 H 0.359567 -0.041722 0.577356 -0.028098 0.005478 -0.007271 4 C 0.552917 -0.033086 -0.028098 4.831667 0.552792 0.377855 5 C -0.047607 -0.008050 0.005478 0.552792 5.092125 -0.053271 6 H -0.053269 0.005619 -0.007271 0.377855 -0.053271 0.616929 7 H 0.005478 -0.000122 -0.000204 -0.028097 0.359560 -0.007270 8 H -0.008050 0.004808 -0.000122 -0.033090 0.375397 0.005619 9 C -0.021653 -0.000150 0.000564 -0.040073 0.148866 -0.001121 10 H -0.000150 0.000066 -0.000044 -0.007667 -0.023427 0.001525 11 H 0.000565 -0.000044 -0.000002 0.002174 -0.009400 -0.000048 12 C -0.040059 -0.007664 0.002173 -0.055281 -0.040076 -0.000546 13 C 0.148720 -0.023418 -0.009384 -0.040066 -0.021657 -0.001119 14 H -0.001118 0.001522 -0.000048 -0.000547 -0.001122 0.000027 15 H -0.009383 -0.002093 -0.000787 0.002173 0.000565 -0.000048 16 H -0.023414 0.002412 -0.002092 -0.007665 -0.000150 0.001522 7 8 9 10 11 12 1 C 0.005478 -0.008050 -0.021653 -0.000150 0.000565 -0.040059 2 H -0.000122 0.004808 -0.000150 0.000066 -0.000044 -0.007664 3 H -0.000204 -0.000122 0.000564 -0.000044 -0.000002 0.002173 4 C -0.028097 -0.033090 -0.040073 -0.007667 0.002174 -0.055281 5 C 0.359560 0.375397 0.148866 -0.023427 -0.009400 -0.040076 6 H -0.007270 0.005619 -0.001121 0.001525 -0.000048 -0.000546 7 H 0.577367 -0.041718 -0.009400 -0.002090 -0.000790 0.002174 8 H -0.041718 0.575619 -0.023418 0.002412 -0.002090 -0.007664 9 C -0.009400 -0.023418 5.092080 0.375399 0.359562 0.552797 10 H -0.002090 0.002412 0.375399 0.575620 -0.041717 -0.033089 11 H -0.000790 -0.002090 0.359562 -0.041717 0.577362 -0.028096 12 C 0.002174 -0.007664 0.552797 -0.033089 -0.028096 4.831664 13 C 0.000565 -0.000150 -0.047608 -0.008050 0.005478 0.552913 14 H -0.000048 0.001525 -0.053270 0.005619 -0.007270 0.377856 15 H -0.000002 -0.000044 0.005478 -0.000122 -0.000204 -0.028100 16 H -0.000044 0.000066 -0.008051 0.004808 -0.000122 -0.033089 13 14 15 16 1 C 0.148720 -0.001118 -0.009383 -0.023414 2 H -0.023418 0.001522 -0.002093 0.002412 3 H -0.009384 -0.000048 -0.000787 -0.002092 4 C -0.040066 -0.000547 0.002173 -0.007665 5 C -0.021657 -0.001122 0.000565 -0.000150 6 H -0.001119 0.000027 -0.000048 0.001522 7 H 0.000565 -0.000048 -0.000002 -0.000044 8 H -0.000150 0.001525 -0.000044 0.000066 9 C -0.047608 -0.053270 0.005478 -0.008051 10 H -0.008050 0.005619 -0.000122 0.004808 11 H 0.005478 -0.007270 -0.000204 -0.000122 12 C 0.552913 0.377856 -0.028100 -0.033089 13 C 5.092126 -0.053270 0.359565 0.375401 14 H -0.053270 0.616932 -0.007271 0.005619 15 H 0.359565 -0.007271 0.577363 -0.041723 16 H 0.375401 0.005619 -0.041723 0.575617 Mulliken atomic charges: 1 1 C -0.330024 2 H 0.150912 3 H 0.144637 4 C -0.045909 5 C -0.330021 6 H 0.114869 7 H 0.144641 8 H 0.150900 9 C -0.330001 10 H 0.150905 11 H 0.144643 12 C -0.045912 13 C -0.330045 14 H 0.114867 15 H 0.144633 16 H 0.150905 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034475 4 C 0.068960 5 C -0.034480 9 C -0.034453 12 C 0.068955 13 C -0.034507 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.126288 2 H -0.029300 3 H -0.001740 4 C -0.199724 5 C 0.126321 6 H 0.009242 7 H -0.001765 8 H -0.029326 9 C 0.126341 10 H -0.029319 11 H -0.001759 12 C -0.199734 13 C 0.126294 14 H 0.009242 15 H -0.001749 16 H -0.029314 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095248 2 H 0.000000 3 H 0.000000 4 C -0.190481 5 C 0.095231 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.095263 10 H 0.000000 11 H 0.000000 12 C -0.190492 13 C 0.095231 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3968 YY= -35.5131 ZZ= -36.3847 XY= -0.0041 XZ= -1.6708 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2986 YY= 2.5851 ZZ= 1.7135 XY= -0.0041 XZ= -1.6708 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0003 ZZZ= 0.0000 XYY= -0.0002 XXY= -0.0013 XXZ= -0.0002 XZZ= -0.0002 YZZ= 0.0005 YYZ= -0.0001 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0043 YYYY= -319.8338 ZZZZ= -91.2923 XXXY= -0.0274 XXXZ= -10.2085 YYYX= -0.0063 YYYZ= -0.0055 ZZZX= -1.4137 ZZZY= -0.0009 XXYY= -111.4077 XXZZ= -73.1102 YYZZ= -70.6282 XXYZ= -0.0012 YYXZ= -3.3171 ZZXY= -0.0004 N-N= 2.306272717757D+02 E-N=-1.003389702411D+03 KE= 2.321956429892D+02 Exact polarizability: 72.866 -0.002 75.897 -6.018 -0.004 53.230 Approx polarizability: 136.622 0.008 119.563 -14.516 -0.009 78.974 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 --- -565.5570 -0.0008 -0.0006 -0.0005 22.0206 27.2549 Low frequencies --- 39.7511 194.4967 267.9553 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5411923 1.9450652 0.4003602 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 -- -565.5570 194.4967 267.9218 Red. masses -- 10.4769 2.1447 7.9654 Frc consts -- 1.9744 0.0478 0.3369 IR Inten -- 0.0826 0.8668 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.04 0.08 -0.04 0.03 0.15 0.38 0.00 0.08 2 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 0.14 0.04 0.04 3 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 0.24 -0.02 0.03 4 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 5 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 0.38 0.00 0.08 6 1 0.00 -0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 7 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 0.24 0.02 0.03 8 1 0.11 0.03 0.01 0.17 0.20 -0.15 0.14 -0.04 0.04 9 6 0.45 0.04 0.08 -0.04 0.03 0.15 -0.38 0.00 -0.08 10 1 -0.11 0.03 -0.01 -0.17 0.20 0.14 -0.14 -0.04 -0.04 11 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 -0.24 0.02 -0.03 12 6 0.00 -0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 13 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 -0.38 0.00 -0.08 14 1 0.00 -0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 15 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 -0.24 -0.02 -0.03 16 1 0.11 0.03 0.01 0.17 0.20 -0.15 -0.14 0.04 -0.04 4 5 6 A A A Frequencies -- 375.6014 387.7430 439.3267 Red. masses -- 1.9547 4.2985 1.7816 Frc consts -- 0.1625 0.3808 0.2026 IR Inten -- 3.2987 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 2 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 3 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.04 -0.27 4 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 5 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 6 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 7 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.03 -0.27 8 1 -0.16 0.26 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 9 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 10 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 11 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.03 0.27 12 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 13 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 14 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 15 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.03 0.27 16 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 486.9819 518.3761 780.2608 Red. masses -- 1.5358 2.7518 1.3929 Frc consts -- 0.2146 0.4357 0.4996 IR Inten -- 1.2459 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 0.03 0.02 2 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 0.12 -0.08 0.03 3 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 -0.27 0.01 -0.16 4 6 0.10 0.00 -0.03 0.24 0.00 -0.02 0.11 0.00 0.05 5 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 -0.03 0.02 6 1 0.39 0.00 0.08 0.58 0.00 0.12 -0.46 0.00 -0.17 7 1 0.00 0.03 0.23 -0.05 0.01 0.04 -0.27 -0.02 -0.16 8 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 0.12 0.08 0.03 9 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 -0.03 -0.02 10 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 -0.12 0.08 -0.03 11 1 0.00 -0.03 0.23 0.05 0.01 -0.04 0.27 -0.01 0.16 12 6 0.10 0.00 -0.03 -0.24 0.00 0.02 -0.11 0.00 -0.05 13 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 0.03 -0.02 14 1 0.39 0.00 0.08 -0.58 0.00 -0.12 0.46 0.00 0.17 15 1 0.00 0.03 0.23 0.05 -0.01 -0.04 0.27 0.02 0.16 16 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 -0.12 -0.08 -0.03 10 11 12 A A A Frequencies -- 791.4792 828.4940 882.6875 Red. masses -- 1.7479 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.4204 0.0003 30.2699 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.00 0.02 -0.03 -0.05 0.00 0.04 0.02 2 1 -0.11 0.04 -0.02 -0.27 0.21 -0.07 -0.10 -0.12 -0.01 3 1 0.33 0.03 0.11 0.19 -0.12 0.27 -0.40 0.01 -0.22 4 6 -0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 5 6 0.05 0.03 0.00 -0.02 -0.03 0.05 0.00 0.04 -0.02 6 1 0.40 0.00 0.19 0.00 0.08 0.00 0.00 -0.16 0.00 7 1 0.33 -0.03 0.11 -0.19 -0.12 -0.27 0.40 0.01 0.22 8 1 -0.11 -0.04 -0.02 0.27 0.21 0.07 0.10 -0.12 0.01 9 6 0.05 -0.03 0.00 -0.02 0.03 0.05 0.00 0.04 0.02 10 1 -0.11 0.04 -0.02 0.27 -0.21 0.07 -0.10 -0.12 -0.01 11 1 0.33 0.03 0.11 -0.19 0.12 -0.27 -0.40 0.01 -0.22 12 6 -0.16 0.00 -0.03 0.00 0.02 0.00 0.00 -0.04 0.00 13 6 0.05 0.03 0.00 0.02 0.03 -0.05 0.00 0.04 -0.02 14 1 0.40 0.00 0.19 0.00 -0.08 0.00 0.00 -0.16 0.00 15 1 0.33 -0.02 0.11 0.19 0.12 0.27 0.40 0.01 0.22 16 1 -0.11 -0.04 -0.02 -0.27 -0.21 -0.07 0.10 -0.12 0.01 13 14 15 A A A Frequencies -- 940.5295 988.7358 989.9643 Red. masses -- 1.2569 1.6869 1.1777 Frc consts -- 0.6551 0.9716 0.6800 IR Inten -- 1.1056 0.0000 18.8877 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.07 0.03 0.10 0.03 -0.01 0.04 0.03 2 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 0.25 -0.07 0.05 3 1 -0.20 -0.19 0.16 -0.25 0.14 -0.27 -0.20 0.07 -0.19 4 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 5 6 -0.01 0.00 0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 6 1 0.00 0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.14 7 1 0.20 -0.19 -0.16 -0.25 -0.14 -0.27 -0.20 -0.07 -0.18 8 1 0.20 0.29 0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 9 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 -0.01 0.04 0.03 10 1 -0.20 0.29 -0.08 0.06 0.10 0.01 0.25 -0.07 0.05 11 1 -0.20 -0.19 0.16 0.25 -0.14 0.27 -0.19 0.07 -0.18 12 6 0.00 -0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 13 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 14 1 0.00 0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.14 15 1 0.20 -0.19 -0.16 0.25 0.14 0.27 -0.20 -0.07 -0.18 16 1 0.20 0.29 0.08 0.06 -0.10 0.01 0.25 0.07 0.05 16 17 18 A A A Frequencies -- 1002.1322 1036.6903 1053.3522 Red. masses -- 1.0373 1.6533 1.2822 Frc consts -- 0.6138 1.0469 0.8382 IR Inten -- 0.0000 0.2449 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.03 0.11 -0.01 -0.02 0.07 -0.01 2 1 -0.24 -0.23 -0.03 0.08 -0.04 -0.01 0.18 -0.01 0.02 3 1 0.26 0.16 -0.07 0.33 0.30 -0.12 0.37 0.25 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 5 6 0.01 0.01 -0.02 -0.03 -0.11 -0.01 -0.02 -0.07 -0.01 6 1 0.00 -0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 7 1 -0.26 0.16 0.07 0.33 -0.30 -0.12 0.37 -0.25 -0.05 8 1 0.24 -0.23 0.03 0.07 0.04 -0.02 0.19 0.01 0.02 9 6 0.01 -0.01 -0.02 -0.03 0.11 -0.01 0.02 -0.07 0.01 10 1 0.24 0.23 0.03 0.08 -0.04 -0.01 -0.19 0.01 -0.02 11 1 -0.26 -0.16 0.07 0.33 0.30 -0.12 -0.37 -0.25 0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 13 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 0.02 0.07 0.01 14 1 0.00 0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 15 1 0.26 -0.16 -0.07 0.33 -0.30 -0.12 -0.38 0.25 0.05 16 1 -0.24 0.23 -0.03 0.07 0.04 -0.01 -0.18 -0.01 -0.02 19 20 21 A A A Frequencies -- 1056.0399 1127.1407 1127.4873 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9205 0.9056 IR Inten -- 1.4580 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.06 0.02 0.02 -0.03 -0.03 0.05 2 1 0.41 0.12 0.09 -0.33 -0.06 -0.04 0.43 -0.02 0.12 3 1 -0.20 -0.09 0.02 -0.34 -0.08 -0.08 -0.07 -0.04 0.01 4 6 0.00 0.01 0.00 0.00 0.03 0.00 0.01 0.00 -0.04 5 6 -0.01 -0.01 -0.02 -0.06 0.02 -0.02 -0.03 0.03 0.05 6 1 0.00 0.16 0.00 0.00 -0.03 0.00 0.26 0.00 0.06 7 1 0.20 -0.09 -0.02 0.34 -0.08 0.08 -0.07 0.04 0.01 8 1 -0.41 0.12 -0.09 0.33 -0.06 0.04 0.43 0.02 0.12 9 6 0.01 -0.01 0.02 -0.06 -0.02 -0.02 0.03 0.03 -0.05 10 1 0.41 0.12 0.09 0.33 0.06 0.04 -0.44 0.02 -0.12 11 1 -0.20 -0.09 0.02 0.34 0.08 0.08 0.07 0.04 -0.01 12 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.04 13 6 -0.01 -0.01 -0.02 0.06 -0.02 0.02 0.03 -0.03 -0.05 14 1 0.00 0.16 0.00 0.00 0.03 0.00 -0.26 0.00 -0.06 15 1 0.20 -0.09 -0.02 -0.34 0.08 -0.08 0.07 -0.04 -0.01 16 1 -0.41 0.12 -0.09 -0.33 0.06 -0.04 -0.43 -0.02 -0.12 22 23 24 A A A Frequencies -- 1160.8072 1259.9781 1271.6261 Red. masses -- 1.3811 1.4099 1.8636 Frc consts -- 1.0965 1.3187 1.7755 IR Inten -- 0.5136 1.4982 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 2 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 3 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 4 6 -0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 0.14 5 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 6 1 -0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 0.16 7 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 8 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 9 6 0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 10 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 11 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 12 6 -0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 -0.14 13 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 14 1 -0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 -0.16 15 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 16 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1297.0955 1301.6153 1439.5189 Red. masses -- 1.2889 2.0179 1.4087 Frc consts -- 1.2777 2.0142 1.7199 IR Inten -- 0.0000 1.7085 0.5801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 2 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 3 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 4 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 5 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 6 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 7 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 8 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 9 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 10 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 11 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 12 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 13 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 15 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 16 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.5282 1549.4634 1550.4596 Red. masses -- 1.2273 1.2600 1.2370 Frc consts -- 1.5679 1.7823 1.7520 IR Inten -- 0.0000 7.3065 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.01 -0.06 0.04 0.01 0.06 -0.03 2 1 -0.10 0.27 0.02 -0.09 0.32 0.05 0.09 -0.32 -0.05 3 1 0.06 0.19 -0.30 0.07 0.15 -0.32 -0.05 -0.15 0.33 4 6 0.00 -0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 5 6 -0.01 0.00 -0.02 -0.01 0.06 0.04 0.01 -0.06 -0.04 6 1 0.00 0.26 0.00 0.01 0.00 -0.04 -0.02 0.00 0.03 7 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 -0.05 0.15 0.33 8 1 0.10 0.27 -0.02 -0.09 -0.32 0.05 0.09 0.32 -0.05 9 6 -0.01 0.00 -0.02 -0.01 -0.06 0.04 -0.01 -0.06 0.04 10 1 0.10 -0.27 -0.02 -0.09 0.32 0.05 -0.09 0.32 0.05 11 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 0.05 0.15 -0.33 12 6 0.00 0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 13 6 0.01 0.00 0.02 -0.01 0.06 0.04 -0.01 0.06 0.04 14 1 0.00 -0.26 0.00 0.01 0.00 -0.04 0.02 0.00 -0.03 15 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.33 16 1 -0.10 -0.27 0.02 -0.09 -0.32 0.05 -0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1556.0039 1609.4512 3127.9754 Red. masses -- 1.6152 2.9387 1.0583 Frc consts -- 2.3041 4.4850 6.1010 IR Inten -- 0.0019 0.0000 0.0059 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 0.03 -0.02 2 1 -0.11 0.34 0.04 -0.04 0.31 0.07 -0.05 -0.02 0.34 3 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 0.11 -0.30 -0.15 4 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 5 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 0.03 0.02 6 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 7 1 0.01 0.07 0.29 -0.03 0.01 0.22 -0.12 -0.31 0.16 8 1 0.11 0.33 -0.04 0.04 0.31 -0.07 0.05 -0.02 -0.35 9 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 -0.03 0.02 10 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 0.05 0.02 -0.35 11 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 -0.12 0.31 0.16 12 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 13 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 -0.03 -0.02 14 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 15 1 0.01 0.07 0.29 0.03 -0.01 -0.22 0.11 0.30 -0.15 16 1 0.11 0.34 -0.04 -0.04 -0.31 0.07 -0.05 0.02 0.34 34 35 36 A A A Frequencies -- 3129.0086 3132.1771 3132.7019 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1063 6.1115 6.1303 IR Inten -- 25.3292 52.7092 0.0409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 2 1 -0.05 -0.02 0.30 0.05 0.02 -0.34 0.05 0.01 -0.29 3 1 0.12 -0.32 -0.16 -0.11 0.28 0.15 -0.12 0.30 0.15 4 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 5 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 6 1 -0.08 0.00 0.20 0.00 0.00 0.01 0.11 0.00 -0.28 7 1 0.12 0.31 -0.16 0.12 0.30 -0.16 -0.11 -0.29 0.15 8 1 -0.04 0.01 0.29 -0.05 0.02 0.36 0.04 -0.01 -0.27 9 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 10 1 -0.04 -0.01 0.29 0.05 0.02 -0.36 -0.04 -0.01 0.27 11 1 0.12 -0.31 -0.16 -0.12 0.30 0.15 0.11 -0.28 -0.14 12 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 13 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 14 1 -0.08 0.00 0.20 0.00 0.00 -0.01 -0.11 0.00 0.28 15 1 0.12 0.32 -0.16 0.11 0.29 -0.15 0.12 0.30 -0.15 16 1 -0.05 0.02 0.30 -0.05 0.02 0.35 -0.05 0.01 0.29 37 38 39 A A A Frequencies -- 3143.6914 3144.9759 3196.5304 Red. masses -- 1.0885 1.0860 1.1149 Frc consts -- 6.3382 6.3287 6.7116 IR Inten -- 21.8297 0.0000 11.2113 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 1 0.03 0.01 -0.19 0.03 0.02 -0.22 -0.05 -0.03 0.34 3 1 -0.01 0.03 0.02 -0.03 0.07 0.04 -0.12 0.30 0.14 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 -0.02 0.04 6 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 7 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 0.12 0.31 -0.14 8 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 0.05 -0.03 -0.34 9 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.02 -0.04 10 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 -0.05 -0.03 0.35 11 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 -0.12 0.31 0.15 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.04 14 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 15 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 0.11 0.30 -0.14 16 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 0.05 -0.03 -0.34 40 41 42 A A A Frequencies -- 3199.8398 3200.6598 3202.8776 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7226 6.7235 6.7214 IR Inten -- 0.0005 0.0038 61.9758 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 2 1 -0.05 -0.03 0.34 0.05 0.03 -0.35 0.05 0.03 -0.35 3 1 -0.11 0.30 0.14 0.11 -0.29 -0.14 0.11 -0.29 -0.14 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 5 6 0.01 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 6 1 -0.06 0.00 0.15 0.00 0.00 0.00 0.06 0.00 -0.16 7 1 -0.11 -0.29 0.14 -0.11 -0.30 0.14 0.11 0.28 -0.13 8 1 -0.05 0.03 0.33 -0.05 0.03 0.36 0.05 -0.03 -0.35 9 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 10 1 0.05 0.03 -0.34 -0.05 -0.03 0.35 0.05 0.03 -0.34 11 1 0.11 -0.30 -0.14 -0.11 0.29 0.14 0.11 -0.28 -0.13 12 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 13 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 14 1 0.06 0.00 -0.15 0.00 0.00 0.00 0.06 0.00 -0.16 15 1 0.11 0.30 -0.14 0.11 0.30 -0.14 0.11 0.29 -0.14 16 1 0.05 -0.03 -0.33 0.05 -0.03 -0.35 0.05 -0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.75261 443.31312 733.86180 X 0.99990 -0.00042 -0.01410 Y 0.00042 1.00000 -0.00001 Z 0.01410 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19538 0.11802 Rotational constants (GHZ): 4.51465 4.07103 2.45924 1 imaginary frequencies ignored. Zero-point vibrational energy 372962.3 (Joules/Mol) 89.14013 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.84 385.48 540.41 557.87 632.09 (Kelvin) 700.66 745.83 1122.62 1138.76 1192.02 1269.99 1353.21 1422.57 1424.34 1441.84 1491.56 1515.54 1519.40 1621.70 1622.20 1670.14 1812.83 1829.58 1866.23 1872.73 2071.14 2118.64 2229.33 2230.76 2238.74 2315.64 4500.45 4501.94 4506.50 4507.25 4523.07 4524.91 4599.09 4603.85 4605.03 4608.22 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147975 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409008 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.856 23.280 75.243 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.318 9.746 Vibration 1 0.635 1.848 2.185 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883383D-52 -52.053851 -119.858421 Total V=0 0.193303D+14 13.286238 30.592694 Vib (Bot) 0.234125D-64 -64.630553 -148.817348 Vib (Bot) 1 0.102732D+01 0.011704 0.026950 Vib (Bot) 2 0.722097D+00 -0.141404 -0.325595 Vib (Bot) 3 0.482851D+00 -0.316187 -0.728047 Vib (Bot) 4 0.463762D+00 -0.333705 -0.768383 Vib (Bot) 5 0.393702D+00 -0.404833 -0.932161 Vib (Bot) 6 0.341372D+00 -0.466772 -1.074782 Vib (Bot) 7 0.311847D+00 -0.506058 -1.165242 Vib (V=0) 0.512314D+01 0.709536 1.633768 Vib (V=0) 1 0.164253D+01 0.215514 0.496239 Vib (V=0) 2 0.137831D+01 0.139346 0.320856 Vib (V=0) 3 0.119509D+01 0.077399 0.178219 Vib (V=0) 4 0.118196D+01 0.072604 0.167178 Vib (V=0) 5 0.113640D+01 0.055530 0.127863 Vib (V=0) 6 0.110542D+01 0.043528 0.100227 Vib (V=0) 7 0.108928D+01 0.037139 0.085515 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129094D+06 5.110904 11.768293 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004746 -0.000016043 0.000010845 2 1 0.000011438 0.000002997 -0.000001323 3 1 0.000002167 0.000004552 0.000001781 4 6 0.000016257 0.000019368 -0.000017026 5 6 0.000000898 0.000007229 -0.000017339 6 1 -0.000011735 -0.000002937 0.000005569 7 1 -0.000000551 -0.000009158 -0.000000268 8 1 -0.000008652 -0.000004836 0.000000228 9 6 0.000029326 -0.000011329 0.000023673 10 1 -0.000004777 -0.000003784 -0.000001924 11 1 -0.000005415 -0.000002121 -0.000005960 12 6 -0.000011580 0.000024387 0.000022361 13 6 -0.000036903 -0.000027205 -0.000023840 14 1 0.000011536 0.000001123 -0.000005426 15 1 0.000003042 0.000012425 0.000004063 16 1 0.000000203 0.000005331 0.000004586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036903 RMS 0.000013040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020967 RMS 0.000008246 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. Eigenvalues --- -0.02457 0.00496 0.01687 0.01753 0.02168 Eigenvalues --- 0.02236 0.02714 0.02764 0.03119 0.03140 Eigenvalues --- 0.03292 0.03489 0.04685 0.06217 0.07002 Eigenvalues --- 0.08730 0.10694 0.10822 0.11295 0.11589 Eigenvalues --- 0.12153 0.13874 0.15133 0.15384 0.16267 Eigenvalues --- 0.19231 0.20450 0.24648 0.32150 0.32615 Eigenvalues --- 0.33892 0.33949 0.35111 0.35214 0.36300 Eigenvalues --- 0.37538 0.38393 0.38940 0.41574 0.47718 Eigenvalues --- 0.47798 0.478161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 is -2.46D-02 should be greater than 0.000000 Eigenvector: R4 R13 R5 R8 R16 1 0.40574 -0.40569 0.25016 0.25015 -0.24999 R15 D11 D5 D3 D13 1 -0.24998 0.15126 0.15125 0.15123 0.15120 Angle between quadratic step and forces= 54.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022543 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05712 -0.00001 0.00000 -0.00001 -0.00001 2.05711 R2 2.05955 0.00001 0.00000 -0.00001 -0.00001 2.05954 R3 2.65979 -0.00001 0.00000 -0.00009 -0.00009 2.65969 R4 3.71826 0.00001 0.00000 0.00052 0.00052 3.71878 R5 4.62110 0.00000 0.00000 0.00017 0.00017 4.62126 R6 4.48541 0.00001 0.00000 0.00027 0.00027 4.48568 R7 4.48520 0.00002 0.00000 0.00050 0.00050 4.48570 R8 4.62095 0.00000 0.00000 0.00033 0.00033 4.62128 R9 2.65989 0.00001 0.00000 0.00007 0.00007 2.65996 R10 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R11 2.05955 0.00000 0.00000 0.00003 0.00003 2.05958 R12 2.05712 0.00001 0.00000 0.00002 0.00002 2.05714 R13 3.71771 0.00000 0.00000 -0.00001 -0.00001 3.71770 R14 4.48528 -0.00001 0.00000 0.00010 0.00010 4.48538 R15 4.62040 0.00000 0.00000 0.00021 0.00021 4.62062 R16 4.62053 0.00001 0.00000 0.00006 0.00006 4.62060 R17 4.48558 -0.00002 0.00000 -0.00022 -0.00022 4.48536 R18 2.05711 0.00001 0.00000 0.00002 0.00002 2.05714 R19 2.05956 0.00000 0.00000 0.00001 0.00001 2.05958 R20 2.65986 0.00002 0.00000 0.00010 0.00010 2.65996 R21 2.65981 -0.00001 0.00000 -0.00012 -0.00012 2.65969 R22 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06078 R23 2.05953 0.00001 0.00000 0.00001 0.00001 2.05954 R24 2.05713 -0.00001 0.00000 -0.00002 -0.00002 2.05711 A1 1.96350 -0.00001 0.00000 -0.00003 -0.00003 1.96347 A2 2.05892 0.00000 0.00000 0.00004 0.00004 2.05895 A3 2.06390 0.00000 0.00000 0.00009 0.00009 2.06399 A4 2.09360 -0.00001 0.00000 -0.00004 -0.00004 2.09356 A5 2.05312 0.00001 0.00000 0.00005 0.00005 2.05316 A6 2.05315 0.00000 0.00000 -0.00003 -0.00003 2.05312 A7 2.06377 0.00001 0.00000 0.00005 0.00005 2.06382 A8 2.05879 0.00000 0.00000 0.00001 0.00001 2.05880 A9 1.96342 -0.00001 0.00000 -0.00004 -0.00004 1.96338 A10 1.96346 -0.00001 0.00000 -0.00008 -0.00008 1.96337 A11 2.05887 0.00000 0.00000 -0.00008 -0.00008 2.05879 A12 2.06383 0.00000 0.00000 -0.00001 -0.00001 2.06381 A13 2.09359 -0.00001 0.00000 -0.00003 -0.00003 2.09356 A14 2.05311 0.00001 0.00000 0.00002 0.00002 2.05313 A15 2.05316 0.00000 0.00000 0.00000 0.00000 2.05315 A16 2.06384 0.00001 0.00000 0.00016 0.00016 2.06400 A17 2.05882 0.00001 0.00000 0.00014 0.00014 2.05897 A18 1.96346 -0.00001 0.00000 0.00001 0.00001 1.96347 D1 0.72306 0.00000 0.00000 -0.00019 -0.00019 0.72287 D2 -2.85549 -0.00001 0.00000 -0.00025 -0.00025 -2.85574 D3 -3.09908 0.00000 0.00000 -0.00006 -0.00006 -3.09914 D4 -0.39445 -0.00001 0.00000 -0.00012 -0.00012 -0.39457 D5 3.09948 -0.00001 0.00000 0.00004 0.00004 3.09952 D6 -0.72322 0.00000 0.00000 0.00006 0.00006 -0.72316 D7 0.39485 0.00000 0.00000 0.00009 0.00009 0.39494 D8 2.85534 0.00000 0.00000 0.00011 0.00011 2.85545 D9 -0.72310 -0.00001 0.00000 -0.00006 -0.00006 -0.72317 D10 2.85547 -0.00001 0.00000 -0.00004 -0.00004 2.85544 D11 3.09931 0.00000 0.00000 0.00024 0.00024 3.09954 D12 0.39470 0.00001 0.00000 0.00026 0.00026 0.39496 D13 -3.09921 0.00000 0.00000 0.00009 0.00009 -3.09912 D14 0.72324 -0.00001 0.00000 -0.00038 -0.00038 0.72286 D15 -0.39461 0.00000 0.00000 0.00007 0.00007 -0.39455 D16 -2.85535 -0.00001 0.00000 -0.00040 -0.00040 -2.85575 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000685 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-3.360046D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,13) 1.9676 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4454 -DE/DX = 0.0 ! ! R6 R(1,16) 2.3736 -DE/DX = 0.0 ! ! R7 R(2,13) 2.3735 -DE/DX = 0.0 ! ! R8 R(3,13) 2.4453 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4076 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R13 R(5,9) 1.9673 -DE/DX = 0.0 ! ! R14 R(5,10) 2.3735 -DE/DX = 0.0 ! ! R15 R(5,11) 2.445 -DE/DX = 0.0 ! ! R16 R(7,9) 2.4451 -DE/DX = 0.0 ! ! R17 R(8,9) 2.3737 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0886 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R20 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4075 -DE/DX = 0.0 ! ! R22 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.5005 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9672 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.2528 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9544 -DE/DX = 0.0 ! ! A5 A(1,4,6) 117.6349 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.6368 -DE/DX = 0.0 ! ! A7 A(4,5,7) 118.2453 -DE/DX = 0.0 ! ! A8 A(4,5,8) 117.9597 -DE/DX = 0.0 ! ! A9 A(7,5,8) 112.4954 -DE/DX = 0.0 ! ! A10 A(10,9,11) 112.4977 -DE/DX = 0.0 ! ! A11 A(10,9,12) 117.9644 -DE/DX = 0.0 ! ! A12 A(11,9,12) 118.2487 -DE/DX = 0.0 ! ! A13 A(9,12,13) 119.9539 -DE/DX = 0.0 ! ! A14 A(9,12,14) 117.6343 -DE/DX = 0.0 ! ! A15 A(13,12,14) 117.6372 -DE/DX = 0.0 ! ! A16 A(12,13,15) 118.2494 -DE/DX = 0.0 ! ! A17 A(12,13,16) 117.9618 -DE/DX = 0.0 ! ! A18 A(15,13,16) 112.4981 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 41.4282 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -163.6077 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -177.5642 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -22.6 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 177.5871 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -41.4374 -DE/DX = 0.0 ! ! D7 D(6,4,5,7) 22.6234 -DE/DX = 0.0 ! ! D8 D(6,4,5,8) 163.5989 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) -41.4308 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) 163.6065 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) 177.5772 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) 22.6145 -DE/DX = 0.0 ! ! D13 D(9,12,13,15) -177.5714 -DE/DX = 0.0 ! ! D14 D(9,12,13,16) 41.4386 -DE/DX = 0.0 ! ! D15 D(14,12,13,15) -22.6095 -DE/DX = 0.0 ! ! D16 D(14,12,13,16) -163.5994 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-19|Freq|RB3LYP|6-31G(d)|C6H10|PB307|25-Mar-2010|0|| #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq|| Title Card Required||0,1|C,0.9524485825,1.2186787257,0.2466660651|H,0. 8246776526,1.3001327916,1.3246486034|H,1.3102287616,2.1451751889,-0.20 21164859|C,1.4293000944,-0.0000894022,-0.2712804327|C,0.9521071726,-1. 2186664263,0.2469474152|H,1.8133220433,-0.0002318084,-1.2919666232|H,1 .3100135265,-2.1452876684,-0.201477855|H,0.8245065593,-1.2997719079,1. 3249762109|C,-0.9522119442,-1.2186345193,-0.2469589987|H,-0.8244244213 ,-1.2997736931,-1.3249608802|H,-1.3100625907,-2.1452729452,0.201495101 6|C,-1.42932622,-0.000040663,0.2712653322|C,-0.9523308367,1.2187016159 ,-0.2466372105|H,-1.8133804551,-0.0002160134,1.2919392675|H,-1.3101779 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