Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87546/Gau-21367.inp" -scrdir="/home/scan-user-1/run/87546/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21368. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 6-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6465830.cx1b/rwf ---------------------------------------------------------------------- # opt=tight rb3lyp/6-31g(d) geom=connectivity int=ultrafine scf=conver =9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5,116=1/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.76074 1.0744 -0.15026 H -1.1884 1.99157 0.24648 H -0.91883 1.07916 -1.22361 C -1.46023 -0.10995 0.46853 C -2.18699 -0.98588 -0.19142 H -1.33417 -0.21487 1.53279 H -2.66566 -1.81047 0.3014 H -2.33222 -0.91687 -1.25391 C 2.18699 -0.98588 0.19142 H 2.66566 -1.81047 -0.3014 H 2.33222 -0.91687 1.25391 C 1.46023 -0.10995 -0.46853 C 0.76074 1.0744 0.15026 H 1.33417 -0.21487 -1.53279 H 1.1884 1.99157 -0.24648 H 0.91883 1.07916 1.22361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 estimate D2E/DX2 ! ! R2 R(1,3) 1.0849 estimate D2E/DX2 ! ! R3 R(1,4) 1.5083 estimate D2E/DX2 ! ! R4 R(1,13) 1.5509 estimate D2E/DX2 ! ! R5 R(4,5) 1.3157 estimate D2E/DX2 ! ! R6 R(4,6) 1.0768 estimate D2E/DX2 ! ! R7 R(5,7) 1.0733 estimate D2E/DX2 ! ! R8 R(5,8) 1.0746 estimate D2E/DX2 ! ! R9 R(9,10) 1.0733 estimate D2E/DX2 ! ! R10 R(9,11) 1.0746 estimate D2E/DX2 ! ! R11 R(9,12) 1.3157 estimate D2E/DX2 ! ! R12 R(12,13) 1.5083 estimate D2E/DX2 ! ! R13 R(12,14) 1.0768 estimate D2E/DX2 ! ! R14 R(13,15) 1.087 estimate D2E/DX2 ! ! R15 R(13,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.4613 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.291 estimate D2E/DX2 ! ! A3 A(2,1,13) 108.3767 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.9834 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.5512 estimate D2E/DX2 ! ! A6 A(4,1,13) 112.0544 estimate D2E/DX2 ! ! A7 A(1,4,5) 124.9724 estimate D2E/DX2 ! ! A8 A(1,4,6) 115.3215 estimate D2E/DX2 ! ! A9 A(5,4,6) 119.7061 estimate D2E/DX2 ! ! A10 A(4,5,7) 121.8392 estimate D2E/DX2 ! ! A11 A(4,5,8) 121.8614 estimate D2E/DX2 ! ! A12 A(7,5,8) 116.2993 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.2993 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.8392 estimate D2E/DX2 ! ! A15 A(11,9,12) 121.8614 estimate D2E/DX2 ! ! A16 A(9,12,13) 124.9724 estimate D2E/DX2 ! ! A17 A(9,12,14) 119.7061 estimate D2E/DX2 ! ! A18 A(13,12,14) 115.3215 estimate D2E/DX2 ! ! A19 A(1,13,12) 112.0544 estimate D2E/DX2 ! ! A20 A(1,13,15) 108.3767 estimate D2E/DX2 ! ! A21 A(1,13,16) 109.5512 estimate D2E/DX2 ! ! A22 A(12,13,15) 109.291 estimate D2E/DX2 ! ! A23 A(12,13,16) 109.9834 estimate D2E/DX2 ! ! A24 A(15,13,16) 107.4613 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 115.9271 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -64.0191 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -1.8194 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 178.2344 estimate D2E/DX2 ! ! D5 D(13,1,4,5) -123.9279 estimate D2E/DX2 ! ! D6 D(13,1,4,6) 56.1259 estimate D2E/DX2 ! ! D7 D(2,1,13,12) -175.1473 estimate D2E/DX2 ! ! D8 D(2,1,13,15) -54.4709 estimate D2E/DX2 ! ! D9 D(2,1,13,16) 62.4979 estimate D2E/DX2 ! ! D10 D(3,1,13,12) -58.1785 estimate D2E/DX2 ! ! D11 D(3,1,13,15) 62.4979 estimate D2E/DX2 ! ! D12 D(3,1,13,16) 179.4667 estimate D2E/DX2 ! ! D13 D(4,1,13,12) 64.1763 estimate D2E/DX2 ! ! D14 D(4,1,13,15) -175.1473 estimate D2E/DX2 ! ! D15 D(4,1,13,16) -58.1785 estimate D2E/DX2 ! ! D16 D(1,4,5,7) -179.8327 estimate D2E/DX2 ! ! D17 D(1,4,5,8) 0.3245 estimate D2E/DX2 ! ! D18 D(6,4,5,7) 0.1114 estimate D2E/DX2 ! ! D19 D(6,4,5,8) -179.7315 estimate D2E/DX2 ! ! D20 D(10,9,12,13) -179.8327 estimate D2E/DX2 ! ! D21 D(10,9,12,14) 0.1113 estimate D2E/DX2 ! ! D22 D(11,9,12,13) 0.3245 estimate D2E/DX2 ! ! D23 D(11,9,12,14) -179.7316 estimate D2E/DX2 ! ! D24 D(9,12,13,1) -123.9279 estimate D2E/DX2 ! ! D25 D(9,12,13,15) 115.9271 estimate D2E/DX2 ! ! D26 D(9,12,13,16) -1.8194 estimate D2E/DX2 ! ! D27 D(14,12,13,1) 56.126 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -64.0191 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 178.2344 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760737 1.074401 -0.150256 2 1 0 -1.188397 1.991572 0.246475 3 1 0 -0.918825 1.079159 -1.223610 4 6 0 -1.460229 -0.109946 0.468529 5 6 0 -2.186988 -0.985876 -0.191419 6 1 0 -1.334167 -0.214873 1.532791 7 1 0 -2.665656 -1.810465 0.301400 8 1 0 -2.332223 -0.916869 -1.253910 9 6 0 2.186988 -0.985876 0.191419 10 1 0 2.665656 -1.810465 -0.301400 11 1 0 2.332223 -0.916869 1.253910 12 6 0 1.460229 -0.109946 -0.468529 13 6 0 0.760737 1.074401 0.150256 14 1 0 1.334167 -0.214872 -1.532791 15 1 0 1.188397 1.991572 -0.246475 16 1 0 0.918825 1.079159 1.223610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086964 0.000000 3 H 1.084944 1.751090 0.000000 4 C 1.508264 2.130629 2.137855 0.000000 5 C 2.506118 3.170825 2.634013 1.315661 0.000000 6 H 2.196292 2.558175 3.073235 1.076826 2.072354 7 H 3.486425 4.079313 3.704997 2.091112 1.073285 8 H 2.766365 3.466774 2.445964 2.092437 1.074589 9 C 3.612557 4.501272 3.989079 3.761148 4.390698 10 H 4.481681 5.441450 4.695626 4.528519 4.923433 11 H 3.937415 4.676400 4.548796 3.956089 4.745209 12 C 2.537058 3.455840 2.764781 3.067108 3.761148 13 C 1.550868 2.156289 2.169898 2.537058 3.612557 14 H 2.821746 3.794405 2.616502 3.438741 3.846071 15 H 2.156289 2.427375 2.495531 3.455840 4.501272 16 H 2.169898 2.495531 3.060367 2.764781 3.989079 6 7 8 9 10 6 H 0.000000 7 H 2.415595 0.000000 8 H 3.042140 1.824467 0.000000 9 C 3.846070 4.923433 4.745209 0.000000 10 H 4.680679 5.365282 5.165712 1.073285 0.000000 11 H 3.743393 5.165712 5.295868 1.074589 1.824467 12 C 3.438741 4.528519 3.956089 1.315661 2.091112 13 C 2.821746 4.481681 3.937415 2.506118 3.486425 14 H 4.064210 4.680679 3.743393 2.072354 2.415596 15 H 3.794406 5.441450 4.676400 3.170825 4.079313 16 H 2.616502 4.695626 4.548796 2.634013 3.704997 11 12 13 14 15 11 H 0.000000 12 C 2.092437 0.000000 13 C 2.766365 1.508264 0.000000 14 H 3.042140 1.076826 2.196291 0.000000 15 H 3.466774 2.130629 1.086964 2.558174 0.000000 16 H 2.445964 2.137855 1.084944 3.073235 1.751090 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128247 0.764755 1.074401 2 1 0 -0.280656 1.180792 1.991572 3 1 0 1.196594 0.953742 1.079159 4 6 0 -0.510460 1.446105 -0.109946 5 6 0 0.128247 2.191600 -0.985876 6 1 0 -1.570642 1.289392 -0.214873 7 1 0 -0.378176 2.655851 -1.810465 8 1 0 1.186106 2.367426 -0.916869 9 6 0 -0.128247 -2.191600 -0.985876 10 1 0 0.378176 -2.655851 -1.810465 11 1 0 -1.186106 -2.367426 -0.916869 12 6 0 0.510460 -1.446105 -0.109946 13 6 0 -0.128247 -0.764755 1.074401 14 1 0 1.570642 -1.289392 -0.214873 15 1 0 0.280656 -1.180792 1.991572 16 1 0 -1.196594 -0.953742 1.079159 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7456714 2.1859496 1.7835876 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7311384394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.49D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=28029954. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608531790 A.U. after 13 cycles NFock= 13 Conv=0.92D-09 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18386 -10.18367 -10.17975 -10.17974 -10.16736 Alpha occ. eigenvalues -- -10.16736 -0.81020 -0.76657 -0.71253 -0.63021 Alpha occ. eigenvalues -- -0.55489 -0.55252 -0.46846 -0.45750 -0.43190 Alpha occ. eigenvalues -- -0.42998 -0.39517 -0.36990 -0.35444 -0.33594 Alpha occ. eigenvalues -- -0.32767 -0.25228 -0.25082 Alpha virt. eigenvalues -- 0.02964 0.03179 0.11461 0.11644 0.13432 Alpha virt. eigenvalues -- 0.14774 0.15774 0.17840 0.18516 0.19581 Alpha virt. eigenvalues -- 0.19852 0.20363 0.23872 0.29406 0.31166 Alpha virt. eigenvalues -- 0.36929 0.39079 0.48911 0.49285 0.51606 Alpha virt. eigenvalues -- 0.53755 0.53779 0.58478 0.62046 0.63269 Alpha virt. eigenvalues -- 0.65859 0.66186 0.68776 0.68808 0.71672 Alpha virt. eigenvalues -- 0.75678 0.77661 0.81317 0.86270 0.86397 Alpha virt. eigenvalues -- 0.86835 0.88986 0.90594 0.92550 0.93765 Alpha virt. eigenvalues -- 0.95163 0.96175 0.99105 0.99547 1.11882 Alpha virt. eigenvalues -- 1.12328 1.17480 1.24867 1.33248 1.36259 Alpha virt. eigenvalues -- 1.38612 1.48147 1.49710 1.61334 1.63261 Alpha virt. eigenvalues -- 1.67980 1.71178 1.76373 1.86874 1.89639 Alpha virt. eigenvalues -- 1.90123 1.96642 1.99656 2.00477 2.03516 Alpha virt. eigenvalues -- 2.13808 2.17524 2.21711 2.24346 2.26910 Alpha virt. eigenvalues -- 2.34655 2.37863 2.46496 2.48199 2.52277 Alpha virt. eigenvalues -- 2.60270 2.61663 2.78684 2.81647 2.89449 Alpha virt. eigenvalues -- 2.91906 4.09937 4.16414 4.19587 4.36675 Alpha virt. eigenvalues -- 4.38878 4.51831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.063879 0.363069 0.369602 0.400166 -0.033105 -0.060774 2 H 0.363069 0.599590 -0.034807 -0.035184 0.000451 -0.001328 3 H 0.369602 -0.034807 0.595019 -0.039295 -0.006836 0.005628 4 C 0.400166 -0.035184 -0.039295 4.737486 0.697566 0.369078 5 C -0.033105 0.000451 -0.006836 0.697566 4.993674 -0.048273 6 H -0.060774 -0.001328 0.005628 0.369078 -0.048273 0.614495 7 H 0.005537 -0.000230 0.000044 -0.023838 0.365812 -0.009169 8 H -0.014286 0.000217 0.007304 -0.034889 0.370072 0.006736 9 C -0.000997 -0.000107 0.000194 0.001584 -0.000213 0.000303 10 H -0.000152 0.000004 0.000004 -0.000030 0.000015 0.000001 11 H 0.000264 -0.000009 0.000017 -0.000018 0.000009 0.000021 12 C -0.048078 0.005062 -0.005941 0.002102 0.001584 -0.000604 13 C 0.339662 -0.036534 -0.037142 -0.048078 -0.000997 -0.001660 14 H -0.001660 -0.000050 0.004143 -0.000604 0.000303 0.000046 15 H -0.036534 -0.003047 -0.002657 0.005062 -0.000107 -0.000050 16 H -0.037142 -0.002657 0.005347 -0.005941 0.000194 0.004143 7 8 9 10 11 12 1 C 0.005537 -0.014286 -0.000997 -0.000152 0.000264 -0.048078 2 H -0.000230 0.000217 -0.000107 0.000004 -0.000009 0.005062 3 H 0.000044 0.007304 0.000194 0.000004 0.000017 -0.005941 4 C -0.023838 -0.034889 0.001584 -0.000030 -0.000018 0.002102 5 C 0.365812 0.370072 -0.000213 0.000015 0.000009 0.001584 6 H -0.009169 0.006736 0.000303 0.000001 0.000021 -0.000604 7 H 0.571813 -0.046162 0.000015 0.000000 0.000000 -0.000030 8 H -0.046162 0.578658 0.000009 0.000000 0.000000 -0.000018 9 C 0.000015 0.000009 4.993674 0.365812 0.370072 0.697566 10 H 0.000000 0.000000 0.365812 0.571813 -0.046162 -0.023838 11 H 0.000000 0.000000 0.370072 -0.046162 0.578658 -0.034889 12 C -0.000030 -0.000018 0.697566 -0.023838 -0.034889 4.737486 13 C -0.000152 0.000264 -0.033105 0.005537 -0.014286 0.400166 14 H 0.000001 0.000021 -0.048273 -0.009169 0.006736 0.369078 15 H 0.000004 -0.000009 0.000451 -0.000230 0.000217 -0.035184 16 H 0.000004 0.000017 -0.006836 0.000044 0.007304 -0.039295 13 14 15 16 1 C 0.339662 -0.001660 -0.036534 -0.037142 2 H -0.036534 -0.000050 -0.003047 -0.002657 3 H -0.037142 0.004143 -0.002657 0.005347 4 C -0.048078 -0.000604 0.005062 -0.005941 5 C -0.000997 0.000303 -0.000107 0.000194 6 H -0.001660 0.000046 -0.000050 0.004143 7 H -0.000152 0.000001 0.000004 0.000004 8 H 0.000264 0.000021 -0.000009 0.000017 9 C -0.033105 -0.048273 0.000451 -0.006836 10 H 0.005537 -0.009169 -0.000230 0.000044 11 H -0.014286 0.006736 0.000217 0.007304 12 C 0.400166 0.369078 -0.035184 -0.039295 13 C 5.063879 -0.060774 0.363069 0.369602 14 H -0.060774 0.614495 -0.001328 0.005628 15 H 0.363069 -0.001328 0.599590 -0.034807 16 H 0.369602 0.005628 -0.034807 0.595019 Mulliken charges: 1 1 C -0.309450 2 H 0.145562 3 H 0.139377 4 C -0.025166 5 C -0.340148 6 H 0.121407 7 H 0.136351 8 H 0.132066 9 C -0.340148 10 H 0.136351 11 H 0.132066 12 C -0.025166 13 C -0.309450 14 H 0.121407 15 H 0.145562 16 H 0.139377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024511 4 C 0.096241 5 C -0.071731 9 C -0.071731 12 C 0.096241 13 C -0.024511 Electronic spatial extent (au): = 733.7443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4320 Tot= 0.4320 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7813 YY= -40.3653 ZZ= -37.4101 XY= 0.4712 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0709 YY= -2.5131 ZZ= 0.4421 XY= 0.4712 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.3322 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5953 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.0805 XYZ= 0.5294 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.8380 YYYY= -689.1294 ZZZZ= -249.8573 XXXY= 9.4478 XXXZ= 0.0000 YYYX= 14.6960 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -120.3316 XXZZ= -59.4112 YYZZ= -137.7345 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.5308 N-N= 2.187311384394D+02 E-N=-9.797302210066D+02 KE= 2.325022192681D+02 Symmetry A KE= 1.173237646836D+02 Symmetry B KE= 1.151784545845D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006064207 -0.008519497 0.008472836 2 1 -0.003087888 0.007523598 0.002276459 3 1 -0.001994212 0.000503233 -0.008028891 4 6 0.009455873 0.017406969 -0.001668814 5 6 -0.006651087 -0.008499495 -0.004665081 6 1 0.001037460 -0.001340147 0.010224074 7 1 -0.004579600 -0.007800180 0.004442291 8 1 -0.001344323 0.000725519 -0.009855315 9 6 0.006651087 -0.008499495 0.004665081 10 1 0.004579600 -0.007800180 -0.004442291 11 1 0.001344323 0.000725519 0.009855315 12 6 -0.009455874 0.017406969 0.001668814 13 6 -0.006064207 -0.008519497 -0.008472836 14 1 -0.001037460 -0.001340147 -0.010224074 15 1 0.003087888 0.007523598 -0.002276459 16 1 0.001994212 0.000503233 0.008028891 ------------------------------------------------------------------- Cartesian Forces: Max 0.017406969 RMS 0.006961253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022370316 RMS 0.005360260 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00657 0.00657 0.01725 0.01725 Eigenvalues --- 0.03204 0.03204 0.03204 0.03204 0.04122 Eigenvalues --- 0.04122 0.05420 0.05420 0.09227 0.09227 Eigenvalues --- 0.12760 0.12760 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27578 0.31526 0.31526 Eigenvalues --- 0.35166 0.35166 0.35404 0.35404 0.36381 Eigenvalues --- 0.36381 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63025 0.63025 RFO step: Lambda=-4.37108065D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03977040 RMS(Int)= 0.00019267 Iteration 2 RMS(Cart)= 0.00026855 RMS(Int)= 0.00002522 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002522 ClnCor: largest displacement from symmetrization is 2.44D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05406 0.00839 0.00000 0.02358 0.02358 2.07764 R2 2.05025 0.00824 0.00000 0.02298 0.02298 2.07323 R3 2.85021 -0.00005 0.00000 -0.00014 -0.00014 2.85006 R4 2.93072 0.00085 0.00000 0.00302 0.00302 2.93374 R5 2.48624 0.02237 0.00000 0.03525 0.03525 2.52149 R6 2.03491 0.01036 0.00000 0.02813 0.02813 2.06304 R7 2.02821 0.01007 0.00000 0.02704 0.02704 2.05526 R8 2.03068 0.00997 0.00000 0.02689 0.02689 2.05756 R9 2.02821 0.01007 0.00000 0.02704 0.02704 2.05526 R10 2.03068 0.00997 0.00000 0.02689 0.02689 2.05756 R11 2.48624 0.02237 0.00000 0.03525 0.03525 2.52149 R12 2.85021 -0.00005 0.00000 -0.00014 -0.00014 2.85006 R13 2.03491 0.01036 0.00000 0.02813 0.02813 2.06304 R14 2.05406 0.00839 0.00000 0.02358 0.02358 2.07764 R15 2.05025 0.00824 0.00000 0.02298 0.02298 2.07323 A1 1.87555 0.00005 0.00000 -0.01073 -0.01077 1.86479 A2 1.90749 -0.00076 0.00000 -0.00098 -0.00098 1.90651 A3 1.89153 -0.00146 0.00000 -0.00737 -0.00740 1.88413 A4 1.91957 -0.00152 0.00000 -0.00491 -0.00501 1.91456 A5 1.91203 -0.00052 0.00000 0.00136 0.00131 1.91334 A6 1.95572 0.00405 0.00000 0.02126 0.02122 1.97693 A7 2.18118 0.00160 0.00000 0.00713 0.00712 2.18830 A8 2.01274 -0.00042 0.00000 -0.00126 -0.00126 2.01148 A9 2.08927 -0.00118 0.00000 -0.00586 -0.00586 2.08340 A10 2.12649 0.00033 0.00000 0.00204 0.00204 2.12853 A11 2.12688 -0.00024 0.00000 -0.00146 -0.00146 2.12542 A12 2.02981 -0.00009 0.00000 -0.00057 -0.00057 2.02923 A13 2.02981 -0.00009 0.00000 -0.00057 -0.00057 2.02923 A14 2.12649 0.00033 0.00000 0.00204 0.00204 2.12853 A15 2.12688 -0.00024 0.00000 -0.00146 -0.00146 2.12542 A16 2.18118 0.00160 0.00000 0.00713 0.00712 2.18830 A17 2.08927 -0.00118 0.00000 -0.00586 -0.00586 2.08340 A18 2.01274 -0.00042 0.00000 -0.00126 -0.00126 2.01148 A19 1.95572 0.00405 0.00000 0.02126 0.02122 1.97693 A20 1.89153 -0.00146 0.00000 -0.00737 -0.00740 1.88413 A21 1.91203 -0.00052 0.00000 0.00136 0.00131 1.91334 A22 1.90749 -0.00076 0.00000 -0.00098 -0.00098 1.90651 A23 1.91957 -0.00152 0.00000 -0.00491 -0.00501 1.91456 A24 1.87555 0.00005 0.00000 -0.01073 -0.01077 1.86479 D1 2.02331 -0.00052 0.00000 -0.00776 -0.00777 2.01554 D2 -1.11734 -0.00054 0.00000 -0.00890 -0.00891 -1.12626 D3 -0.03175 0.00077 0.00000 0.00874 0.00873 -0.02302 D4 3.11078 0.00074 0.00000 0.00760 0.00759 3.11837 D5 -2.16295 -0.00027 0.00000 -0.00406 -0.00404 -2.16699 D6 0.97958 -0.00029 0.00000 -0.00520 -0.00518 0.97440 D7 -3.05690 0.00057 0.00000 0.01865 0.01866 -3.03823 D8 -0.95070 0.00119 0.00000 0.02582 0.02580 -0.92490 D9 1.09079 0.00013 0.00000 0.00955 0.00951 1.10031 D10 -1.01541 -0.00049 0.00000 0.00237 0.00238 -1.01302 D11 1.09079 0.00013 0.00000 0.00955 0.00951 1.10031 D12 3.13229 -0.00093 0.00000 -0.00673 -0.00677 3.12552 D13 1.12009 -0.00005 0.00000 0.01147 0.01153 1.13162 D14 -3.05690 0.00057 0.00000 0.01865 0.01866 -3.03823 D15 -1.01541 -0.00049 0.00000 0.00237 0.00238 -1.01302 D16 -3.13867 -0.00001 0.00000 -0.00038 -0.00038 -3.13905 D17 0.00566 -0.00005 0.00000 -0.00168 -0.00168 0.00398 D18 0.00194 0.00002 0.00000 0.00081 0.00081 0.00275 D19 -3.13691 -0.00003 0.00000 -0.00049 -0.00050 -3.13740 D20 -3.13867 -0.00001 0.00000 -0.00038 -0.00038 -3.13905 D21 0.00194 0.00002 0.00000 0.00081 0.00081 0.00275 D22 0.00566 -0.00005 0.00000 -0.00168 -0.00168 0.00398 D23 -3.13691 -0.00003 0.00000 -0.00049 -0.00050 -3.13740 D24 -2.16295 -0.00027 0.00000 -0.00406 -0.00404 -2.16699 D25 2.02331 -0.00052 0.00000 -0.00776 -0.00777 2.01554 D26 -0.03175 0.00077 0.00000 0.00874 0.00873 -0.02302 D27 0.97958 -0.00029 0.00000 -0.00520 -0.00518 0.97440 D28 -1.11734 -0.00054 0.00000 -0.00890 -0.00891 -1.12626 D29 3.11078 0.00074 0.00000 0.00760 0.00759 3.11837 Item Value Threshold Converged? Maximum Force 0.022370 0.000015 NO RMS Force 0.005360 0.000010 NO Maximum Displacement 0.147491 0.000060 NO RMS Displacement 0.039805 0.000040 NO Predicted change in Energy=-2.214175D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762171 1.063535 -0.147083 2 1 0 -1.183331 1.999585 0.246876 3 1 0 -0.928199 1.071841 -1.231520 4 6 0 -1.487949 -0.106044 0.469329 5 6 0 -2.242219 -0.984055 -0.194425 6 1 0 -1.364727 -0.214158 1.548664 7 1 0 -2.743705 -1.807951 0.308138 8 1 0 -2.388655 -0.915649 -1.271179 9 6 0 2.242219 -0.984055 0.194425 10 1 0 2.743705 -1.807951 -0.308138 11 1 0 2.388655 -0.915649 1.271179 12 6 0 1.487949 -0.106044 -0.469329 13 6 0 0.762171 1.063535 0.147083 14 1 0 1.364727 -0.214158 -1.548664 15 1 0 1.183331 1.999585 -0.246876 16 1 0 0.928199 1.071841 1.231520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099441 0.000000 3 H 1.097104 1.763932 0.000000 4 C 1.508188 2.139148 2.143273 0.000000 5 C 2.526936 3.196576 2.651211 1.334314 0.000000 6 H 2.207063 2.574532 3.094151 1.091712 2.097878 7 H 3.518399 4.115319 3.736283 2.121177 1.087596 8 H 2.797537 3.500841 2.466703 2.120401 1.088816 9 C 3.651795 4.543044 4.038759 3.841956 4.501265 10 H 4.534593 5.497907 4.756964 4.626860 5.054816 11 H 3.982002 4.723015 4.605989 4.040605 4.857743 12 C 2.556325 3.475969 2.793943 3.120424 3.841956 13 C 1.552467 2.161279 2.181276 2.556325 3.651795 14 H 2.849671 3.823247 2.647996 3.495961 3.928964 15 H 2.161279 2.417619 2.507746 3.475969 4.543044 16 H 2.181276 2.507746 3.084278 2.793943 4.038759 6 7 8 9 10 6 H 0.000000 7 H 2.445539 0.000000 8 H 3.080914 1.848379 0.000000 9 C 3.928964 5.054816 4.857743 0.000000 10 H 4.781956 5.521907 5.297619 1.087596 0.000000 11 H 3.828442 5.297619 5.411680 1.088816 1.848379 12 C 3.495961 4.626860 4.040605 1.334314 2.121177 13 C 2.849671 4.534593 3.982002 2.526936 3.518399 14 H 4.128360 4.781956 3.828442 2.097878 2.445539 15 H 3.823247 5.497907 4.723015 3.196576 4.115319 16 H 2.647996 4.756964 4.605989 2.651211 3.736283 11 12 13 14 15 11 H 0.000000 12 C 2.120401 0.000000 13 C 2.797537 1.508188 0.000000 14 H 3.080914 1.091712 2.207063 0.000000 15 H 3.500841 2.139148 1.099441 2.574532 0.000000 16 H 2.466703 2.143273 1.097104 3.094151 1.763932 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122641 0.766484 1.064653 2 1 0 -0.284582 1.174833 2.000703 3 1 0 1.201215 0.967097 1.072959 4 6 0 -0.516660 1.472184 -0.104926 5 6 0 0.122641 2.247288 -0.982936 6 1 0 -1.591503 1.314518 -0.213040 7 1 0 -0.395699 2.732451 -1.806833 8 1 0 1.194162 2.428075 -0.914531 9 6 0 -0.122641 -2.247288 -0.982936 10 1 0 0.395699 -2.732451 -1.806833 11 1 0 -1.194162 -2.428075 -0.914531 12 6 0 0.516660 -1.472184 -0.104926 13 6 0 -0.122641 -0.766484 1.064653 14 1 0 1.591503 -1.314518 -0.213040 15 1 0 0.284582 -1.174833 2.000703 16 1 0 -1.201215 -0.967097 1.072959 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7716634 2.0978656 1.7299081 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5237064508 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.65D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001377 Ang= -0.16 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029954. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610648496 A.U. after 13 cycles NFock= 13 Conv=0.23D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001285323 -0.002374863 0.001714289 2 1 -0.000012610 0.000540619 -0.000149800 3 1 -0.000235446 0.000320738 -0.000456511 4 6 0.000177080 0.001031348 -0.001822236 5 6 0.000511512 0.000341662 0.000911906 6 1 -0.000399952 -0.000640213 0.000022087 7 1 0.000245412 0.000552349 0.000050442 8 1 0.000271274 0.000228360 0.000252154 9 6 -0.000511512 0.000341662 -0.000911906 10 1 -0.000245412 0.000552349 -0.000050442 11 1 -0.000271274 0.000228360 -0.000252154 12 6 -0.000177080 0.001031348 0.001822236 13 6 -0.001285322 -0.002374863 -0.001714289 14 1 0.000399952 -0.000640213 -0.000022087 15 1 0.000012610 0.000540619 0.000149800 16 1 0.000235446 0.000320738 0.000456511 ------------------------------------------------------------------- Cartesian Forces: Max 0.002374863 RMS 0.000857939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001923677 RMS 0.000589233 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.12D-03 DEPred=-2.21D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.0454D-01 3.4221D-01 Trust test= 9.56D-01 RLast= 1.14D-01 DXMaxT set to 3.42D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00657 0.00657 0.01721 0.01722 Eigenvalues --- 0.03204 0.03204 0.03204 0.03205 0.03975 Eigenvalues --- 0.03978 0.05331 0.05387 0.09428 0.09432 Eigenvalues --- 0.12878 0.12901 0.15902 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21670 0.21966 Eigenvalues --- 0.22000 0.22016 0.27513 0.31056 0.31526 Eigenvalues --- 0.34879 0.35166 0.35304 0.35404 0.36375 Eigenvalues --- 0.36381 0.36656 0.36704 0.36818 0.37731 Eigenvalues --- 0.63025 0.67050 RFO step: Lambda=-8.16465063D-05 EMin= 2.30292536D-03 Quartic linear search produced a step of -0.01713. Iteration 1 RMS(Cart)= 0.00724299 RMS(Int)= 0.00002131 Iteration 2 RMS(Cart)= 0.00003295 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 1.76D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07764 0.00041 -0.00040 0.00196 0.00155 2.07919 R2 2.07323 0.00049 -0.00039 0.00214 0.00175 2.07498 R3 2.85006 -0.00180 0.00000 -0.00562 -0.00562 2.84445 R4 2.93374 -0.00191 -0.00005 -0.00670 -0.00675 2.92699 R5 2.52149 -0.00192 -0.00060 -0.00179 -0.00239 2.51910 R6 2.06304 0.00004 -0.00048 0.00107 0.00059 2.06363 R7 2.05526 -0.00051 -0.00046 -0.00043 -0.00089 2.05436 R8 2.05756 -0.00027 -0.00046 0.00019 -0.00027 2.05730 R9 2.05526 -0.00051 -0.00046 -0.00043 -0.00089 2.05436 R10 2.05756 -0.00027 -0.00046 0.00019 -0.00027 2.05730 R11 2.52149 -0.00192 -0.00060 -0.00179 -0.00239 2.51910 R12 2.85006 -0.00180 0.00000 -0.00562 -0.00562 2.84445 R13 2.06304 0.00004 -0.00048 0.00107 0.00059 2.06363 R14 2.07764 0.00041 -0.00040 0.00196 0.00155 2.07919 R15 2.07323 0.00049 -0.00039 0.00214 0.00175 2.07498 A1 1.86479 -0.00011 0.00018 -0.00422 -0.00404 1.86075 A2 1.90651 0.00002 0.00002 0.00101 0.00103 1.90755 A3 1.88413 -0.00034 0.00013 -0.00269 -0.00257 1.88156 A4 1.91456 -0.00016 0.00009 0.00046 0.00054 1.91510 A5 1.91334 -0.00006 -0.00002 0.00051 0.00048 1.91382 A6 1.97693 0.00060 -0.00036 0.00438 0.00402 1.98095 A7 2.18830 -0.00006 -0.00012 -0.00002 -0.00014 2.18816 A8 2.01148 0.00081 0.00002 0.00485 0.00488 2.01636 A9 2.08340 -0.00075 0.00010 -0.00484 -0.00474 2.07866 A10 2.12853 -0.00019 -0.00003 -0.00107 -0.00111 2.12742 A11 2.12542 -0.00025 0.00003 -0.00160 -0.00158 2.12384 A12 2.02923 0.00044 0.00001 0.00268 0.00269 2.03192 A13 2.02923 0.00044 0.00001 0.00268 0.00269 2.03192 A14 2.12853 -0.00019 -0.00003 -0.00107 -0.00111 2.12742 A15 2.12542 -0.00025 0.00003 -0.00160 -0.00158 2.12384 A16 2.18830 -0.00006 -0.00012 -0.00002 -0.00014 2.18816 A17 2.08340 -0.00075 0.00010 -0.00484 -0.00474 2.07866 A18 2.01148 0.00081 0.00002 0.00485 0.00488 2.01636 A19 1.97693 0.00060 -0.00036 0.00438 0.00402 1.98095 A20 1.88413 -0.00034 0.00013 -0.00269 -0.00257 1.88156 A21 1.91334 -0.00006 -0.00002 0.00051 0.00048 1.91382 A22 1.90651 0.00002 0.00002 0.00101 0.00103 1.90755 A23 1.91456 -0.00016 0.00009 0.00046 0.00054 1.91510 A24 1.86479 -0.00011 0.00018 -0.00422 -0.00404 1.86075 D1 2.01554 -0.00007 0.00013 -0.00175 -0.00162 2.01392 D2 -1.12626 -0.00005 0.00015 -0.00027 -0.00012 -1.12637 D3 -0.02302 0.00014 -0.00015 0.00250 0.00235 -0.02067 D4 3.11837 0.00016 -0.00013 0.00398 0.00385 3.12222 D5 -2.16699 -0.00009 0.00007 -0.00159 -0.00152 -2.16851 D6 0.97440 -0.00007 0.00009 -0.00010 -0.00001 0.97439 D7 -3.03823 0.00019 -0.00032 0.00841 0.00809 -3.03014 D8 -0.92490 0.00036 -0.00044 0.01060 0.01016 -0.91474 D9 1.10031 0.00001 -0.00016 0.00436 0.00419 1.10450 D10 -1.01302 -0.00016 -0.00004 0.00216 0.00213 -1.01090 D11 1.10031 0.00001 -0.00016 0.00436 0.00419 1.10450 D12 3.12552 -0.00033 0.00012 -0.00189 -0.00177 3.12375 D13 1.13162 0.00001 -0.00020 0.00621 0.00602 1.13764 D14 -3.03823 0.00019 -0.00032 0.00841 0.00809 -3.03014 D15 -1.01302 -0.00016 -0.00004 0.00216 0.00213 -1.01090 D16 -3.13905 0.00013 0.00001 0.00423 0.00423 -3.13481 D17 0.00398 0.00006 0.00003 0.00205 0.00208 0.00606 D18 0.00275 0.00010 -0.00001 0.00269 0.00268 0.00544 D19 -3.13740 0.00003 0.00001 0.00051 0.00052 -3.13688 D20 -3.13905 0.00013 0.00001 0.00423 0.00423 -3.13481 D21 0.00275 0.00010 -0.00001 0.00269 0.00268 0.00544 D22 0.00398 0.00006 0.00003 0.00205 0.00208 0.00606 D23 -3.13740 0.00003 0.00001 0.00051 0.00052 -3.13688 D24 -2.16699 -0.00009 0.00007 -0.00159 -0.00152 -2.16851 D25 2.01554 -0.00007 0.00013 -0.00175 -0.00162 2.01392 D26 -0.02302 0.00014 -0.00015 0.00250 0.00235 -0.02067 D27 0.97440 -0.00007 0.00009 -0.00010 -0.00001 0.97439 D28 -1.12626 -0.00005 0.00015 -0.00027 -0.00012 -1.12637 D29 3.11837 0.00016 -0.00013 0.00398 0.00385 3.12222 Item Value Threshold Converged? Maximum Force 0.001924 0.000015 NO RMS Force 0.000589 0.000010 NO Maximum Displacement 0.022535 0.000060 NO RMS Displacement 0.007228 0.000040 NO Predicted change in Energy=-4.179426D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760435 1.057223 -0.146658 2 1 0 -1.178393 1.997112 0.243852 3 1 0 -0.927247 1.066450 -1.231904 4 6 0 -1.490583 -0.105792 0.469747 5 6 0 -2.247483 -0.980515 -0.192811 6 1 0 -1.373076 -0.216224 1.549800 7 1 0 -2.755629 -1.798386 0.311876 8 1 0 -2.390023 -0.912766 -1.269985 9 6 0 2.247483 -0.980515 0.192811 10 1 0 2.755630 -1.798386 -0.311876 11 1 0 2.390023 -0.912766 1.269985 12 6 0 1.490583 -0.105792 -0.469747 13 6 0 0.760435 1.057224 0.146658 14 1 0 1.373076 -0.216224 -1.549800 15 1 0 1.178393 1.997112 -0.243852 16 1 0 0.927247 1.066450 1.231904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100262 0.000000 3 H 1.098030 1.762686 0.000000 4 C 1.505217 2.137918 2.141756 0.000000 5 C 2.523057 3.193726 2.648170 1.333050 0.000000 6 H 2.207933 2.577257 3.095463 1.092024 2.094139 7 H 3.513625 4.110730 3.732764 2.118995 1.087122 8 H 2.792540 3.496733 2.461394 2.118223 1.088675 9 C 3.648998 4.539327 4.037176 3.849023 4.511477 10 H 4.532605 5.494649 4.755767 4.637471 5.070920 11 H 3.976572 4.717407 4.602286 4.043599 4.863212 12 C 2.554227 3.472011 2.793016 3.125701 3.849023 13 C 1.548896 2.156824 2.179172 2.554227 3.648998 14 H 2.853479 3.824400 2.652885 3.505897 3.941321 15 H 2.156824 2.406718 2.505214 3.472011 4.539327 16 H 2.179172 2.505214 3.083748 2.793016 4.037176 6 7 8 9 10 6 H 0.000000 7 H 2.438677 0.000000 8 H 3.077424 1.849399 0.000000 9 C 3.941321 5.070920 4.863212 0.000000 10 H 4.797425 5.546444 5.308487 1.087122 0.000000 11 H 3.837237 5.308487 5.412975 1.088675 1.849399 12 C 3.505897 4.637471 4.043599 1.333050 2.118995 13 C 2.853479 4.532605 3.976572 2.523057 3.513625 14 H 4.141119 4.797425 3.837237 2.094139 2.438677 15 H 3.824400 5.494649 4.717407 3.193726 4.110730 16 H 2.652885 4.755767 4.602286 2.648170 3.732764 11 12 13 14 15 11 H 0.000000 12 C 2.118223 0.000000 13 C 2.792540 1.505217 0.000000 14 H 3.077424 1.092024 2.207933 0.000000 15 H 3.496733 2.137918 1.100262 2.577257 0.000000 16 H 2.461394 2.141756 1.098030 3.095463 1.762686 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122998 0.764619 1.058889 2 1 0 -0.280290 1.170261 1.998777 3 1 0 1.202547 0.965016 1.068116 4 6 0 -0.515761 1.475294 -0.104126 5 6 0 0.122998 2.252383 -0.978849 6 1 0 -1.591648 1.324339 -0.214558 7 1 0 -0.397209 2.744628 -1.796720 8 1 0 1.195232 2.428270 -0.911100 9 6 0 -0.122998 -2.252383 -0.978849 10 1 0 0.397209 -2.744628 -1.796720 11 1 0 -1.195232 -2.428270 -0.911100 12 6 0 0.515761 -1.475294 -0.104126 13 6 0 -0.122998 -0.764619 1.058889 14 1 0 1.591648 -1.324339 -0.214558 15 1 0 0.280290 -1.170261 1.998777 16 1 0 -1.202547 -0.965016 1.068116 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8127199 2.0904676 1.7284406 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6469386439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000332 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029954. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610697880 A.U. after 11 cycles NFock= 11 Conv=0.36D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288934 -0.000446298 0.000555675 2 1 -0.000058089 0.000065415 -0.000114061 3 1 -0.000101210 0.000078508 0.000005362 4 6 0.000101016 0.000467527 -0.000246751 5 6 -0.000170536 -0.000220874 0.000018557 6 1 -0.000099530 -0.000147982 -0.000112697 7 1 0.000124959 0.000181314 -0.000042455 8 1 0.000064925 0.000022391 0.000149160 9 6 0.000170536 -0.000220874 -0.000018557 10 1 -0.000124959 0.000181314 0.000042455 11 1 -0.000064925 0.000022391 -0.000149160 12 6 -0.000101016 0.000467527 0.000246751 13 6 -0.000288934 -0.000446298 -0.000555675 14 1 0.000099530 -0.000147982 0.000112697 15 1 0.000058089 0.000065415 0.000114061 16 1 0.000101210 0.000078508 -0.000005362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555675 RMS 0.000215850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000339945 RMS 0.000118761 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.94D-05 DEPred=-4.18D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 5.7553D-01 8.2523D-02 Trust test= 1.18D+00 RLast= 2.75D-02 DXMaxT set to 3.42D-01 ITU= 1 1 0 Eigenvalues --- 0.00234 0.00657 0.00657 0.01715 0.01721 Eigenvalues --- 0.03194 0.03204 0.03204 0.03216 0.03945 Eigenvalues --- 0.03984 0.04843 0.05382 0.09467 0.09522 Eigenvalues --- 0.12810 0.12930 0.14619 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16014 0.20705 0.21962 Eigenvalues --- 0.22000 0.22053 0.27838 0.30408 0.31526 Eigenvalues --- 0.34994 0.35166 0.35355 0.35404 0.36381 Eigenvalues --- 0.36419 0.36656 0.36710 0.36818 0.37290 Eigenvalues --- 0.63025 0.67613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.47757359D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22760 -0.22760 Iteration 1 RMS(Cart)= 0.00351963 RMS(Int)= 0.00000566 Iteration 2 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 ClnCor: largest displacement from symmetrization is 1.78D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07919 0.00004 0.00035 -0.00003 0.00033 2.07952 R2 2.07498 0.00001 0.00040 -0.00016 0.00024 2.07522 R3 2.84445 -0.00034 -0.00128 -0.00033 -0.00160 2.84284 R4 2.92699 -0.00019 -0.00154 0.00038 -0.00116 2.92583 R5 2.51910 -0.00006 -0.00054 0.00049 -0.00006 2.51904 R6 2.06363 -0.00011 0.00013 -0.00033 -0.00019 2.06343 R7 2.05436 -0.00021 -0.00020 -0.00042 -0.00063 2.05374 R8 2.05730 -0.00015 -0.00006 -0.00034 -0.00040 2.05690 R9 2.05436 -0.00021 -0.00020 -0.00042 -0.00063 2.05374 R10 2.05730 -0.00015 -0.00006 -0.00034 -0.00040 2.05690 R11 2.51910 -0.00006 -0.00054 0.00049 -0.00006 2.51904 R12 2.84445 -0.00034 -0.00128 -0.00033 -0.00160 2.84284 R13 2.06363 -0.00011 0.00013 -0.00033 -0.00019 2.06343 R14 2.07919 0.00004 0.00035 -0.00003 0.00033 2.07952 R15 2.07498 0.00001 0.00040 -0.00016 0.00024 2.07522 A1 1.86075 -0.00004 -0.00092 -0.00131 -0.00223 1.85852 A2 1.90755 -0.00006 0.00023 0.00005 0.00028 1.90782 A3 1.88156 -0.00006 -0.00058 0.00066 0.00007 1.88163 A4 1.91510 -0.00014 0.00012 -0.00112 -0.00100 1.91411 A5 1.91382 -0.00003 0.00011 -0.00004 0.00006 1.91388 A6 1.98095 0.00031 0.00091 0.00162 0.00253 1.98348 A7 2.18816 0.00008 -0.00003 0.00051 0.00048 2.18864 A8 2.01636 0.00015 0.00111 0.00033 0.00144 2.01780 A9 2.07866 -0.00023 -0.00108 -0.00084 -0.00192 2.07675 A10 2.12742 -0.00005 -0.00025 -0.00020 -0.00046 2.12697 A11 2.12384 -0.00003 -0.00036 0.00007 -0.00029 2.12355 A12 2.03192 0.00008 0.00061 0.00014 0.00075 2.03267 A13 2.03192 0.00008 0.00061 0.00014 0.00075 2.03267 A14 2.12742 -0.00005 -0.00025 -0.00020 -0.00046 2.12697 A15 2.12384 -0.00003 -0.00036 0.00007 -0.00029 2.12355 A16 2.18816 0.00008 -0.00003 0.00051 0.00048 2.18864 A17 2.07866 -0.00023 -0.00108 -0.00084 -0.00192 2.07675 A18 2.01636 0.00015 0.00111 0.00033 0.00144 2.01780 A19 1.98095 0.00031 0.00091 0.00162 0.00253 1.98348 A20 1.88156 -0.00006 -0.00058 0.00066 0.00007 1.88163 A21 1.91382 -0.00003 0.00011 -0.00004 0.00006 1.91388 A22 1.90755 -0.00006 0.00023 0.00005 0.00028 1.90782 A23 1.91510 -0.00014 0.00012 -0.00112 -0.00100 1.91411 A24 1.86075 -0.00004 -0.00092 -0.00131 -0.00223 1.85852 D1 2.01392 -0.00008 -0.00037 -0.00073 -0.00110 2.01282 D2 -1.12637 -0.00009 -0.00003 -0.00182 -0.00185 -1.12822 D3 -0.02067 0.00009 0.00053 0.00146 0.00199 -0.01868 D4 3.12222 0.00008 0.00088 0.00037 0.00125 3.12347 D5 -2.16851 0.00001 -0.00035 0.00121 0.00086 -2.16764 D6 0.97439 0.00000 0.00000 0.00012 0.00011 0.97450 D7 -3.03014 0.00003 0.00184 -0.00463 -0.00279 -3.03293 D8 -0.91474 0.00011 0.00231 -0.00307 -0.00076 -0.91550 D9 1.10450 0.00001 0.00095 -0.00429 -0.00333 1.10117 D10 -1.01090 -0.00007 0.00048 -0.00584 -0.00536 -1.01626 D11 1.10450 0.00001 0.00095 -0.00429 -0.00333 1.10117 D12 3.12375 -0.00008 -0.00040 -0.00550 -0.00590 3.11784 D13 1.13764 -0.00005 0.00137 -0.00618 -0.00481 1.13283 D14 -3.03014 0.00003 0.00184 -0.00463 -0.00279 -3.03293 D15 -1.01090 -0.00007 0.00048 -0.00584 -0.00536 -1.01626 D16 -3.13481 -0.00001 0.00096 -0.00118 -0.00022 -3.13503 D17 0.00606 0.00001 0.00047 -0.00021 0.00027 0.00632 D18 0.00544 0.00001 0.00061 -0.00005 0.00056 0.00599 D19 -3.13688 0.00002 0.00012 0.00092 0.00104 -3.13584 D20 -3.13481 -0.00001 0.00096 -0.00118 -0.00022 -3.13503 D21 0.00544 0.00001 0.00061 -0.00005 0.00056 0.00599 D22 0.00606 0.00001 0.00047 -0.00021 0.00027 0.00632 D23 -3.13688 0.00002 0.00012 0.00092 0.00104 -3.13584 D24 -2.16851 0.00001 -0.00035 0.00121 0.00086 -2.16764 D25 2.01392 -0.00008 -0.00037 -0.00073 -0.00110 2.01282 D26 -0.02067 0.00009 0.00053 0.00146 0.00199 -0.01868 D27 0.97439 0.00000 0.00000 0.00012 0.00011 0.97450 D28 -1.12637 -0.00009 -0.00003 -0.00182 -0.00185 -1.12822 D29 3.12222 0.00008 0.00088 0.00037 0.00125 3.12347 Item Value Threshold Converged? Maximum Force 0.000340 0.000015 NO RMS Force 0.000119 0.000010 NO Maximum Displacement 0.009963 0.000060 NO RMS Displacement 0.003522 0.000040 NO Predicted change in Energy=-3.764426D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760527 1.056165 -0.144554 2 1 0 -1.177632 1.996003 0.247470 3 1 0 -0.930354 1.068445 -1.229430 4 6 0 -1.491358 -0.106692 0.469264 5 6 0 -2.249931 -0.979167 -0.194281 6 1 0 -1.373628 -0.221496 1.548732 7 1 0 -2.758100 -1.797125 0.309529 8 1 0 -2.392989 -0.909030 -1.271021 9 6 0 2.249932 -0.979167 0.194281 10 1 0 2.758100 -1.797125 -0.309529 11 1 0 2.392989 -0.909030 1.271021 12 6 0 1.491358 -0.106692 -0.469264 13 6 0 0.760527 1.056165 0.144554 14 1 0 1.373628 -0.221496 -1.548732 15 1 0 1.177632 1.996003 -0.247470 16 1 0 0.930354 1.068445 1.229430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100434 0.000000 3 H 1.098157 1.761461 0.000000 4 C 1.504367 2.137508 2.140381 0.000000 5 C 2.522573 3.193213 2.646797 1.333018 0.000000 6 H 2.208059 2.578565 3.094935 1.091921 2.092861 7 H 3.512514 4.109690 3.731025 2.118423 1.086791 8 H 2.792105 3.496015 2.459967 2.117847 1.088464 9 C 3.649691 4.539015 4.041520 3.851503 4.516608 10 H 4.533124 5.494366 4.760504 4.639178 5.075699 11 H 3.976242 4.715528 4.605135 4.046568 4.869162 12 C 2.555123 3.472541 2.797050 3.126888 3.851503 13 C 1.548285 2.156466 2.178775 2.555123 3.649691 14 H 2.856352 3.827868 2.659743 3.506227 3.941927 15 H 2.156466 2.406706 2.503640 3.472541 4.539015 16 H 2.178775 2.503640 3.083541 2.797050 4.041520 6 7 8 9 10 6 H 0.000000 7 H 2.436184 0.000000 8 H 3.076168 1.849367 0.000000 9 C 3.941927 5.075699 4.869162 0.000000 10 H 4.796553 5.550829 5.314781 1.086791 0.000000 11 H 3.838910 5.314781 5.419185 1.088464 1.849367 12 C 3.506227 4.639178 4.046568 1.333018 2.118423 13 C 2.856352 4.533124 3.976242 2.522573 3.512514 14 H 4.140253 4.796553 3.838910 2.092861 2.436184 15 H 3.827868 5.494366 4.715528 3.193213 4.109690 16 H 2.659743 4.760504 4.605135 2.646797 3.731025 11 12 13 14 15 11 H 0.000000 12 C 2.117847 0.000000 13 C 2.792105 1.504367 0.000000 14 H 3.076168 1.091921 2.208059 0.000000 15 H 3.496015 2.137508 1.100434 2.578565 0.000000 16 H 2.459967 2.140381 1.098157 3.094935 1.761461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119096 0.764927 1.057963 2 1 0 -0.286628 1.168719 1.997802 3 1 0 1.197701 0.970860 1.070244 4 6 0 -0.518767 1.474869 -0.104893 5 6 0 0.119096 2.255161 -0.977369 6 1 0 -1.593705 1.321184 -0.219697 7 1 0 -0.401391 2.746236 -1.795326 8 1 0 1.190463 2.434068 -0.907231 9 6 0 -0.119096 -2.255161 -0.977369 10 1 0 0.401391 -2.746236 -1.795326 11 1 0 -1.190463 -2.434068 -0.907231 12 6 0 0.518767 -1.474869 -0.104893 13 6 0 -0.119096 -0.764927 1.057963 14 1 0 1.593705 -1.321184 -0.219697 15 1 0 0.286628 -1.168719 1.997802 16 1 0 -1.197701 -0.970860 1.070244 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8230754 2.0873144 1.7269198 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6472046847 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001094 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029954. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.610701501 A.U. after 9 cycles NFock= 9 Conv=0.78D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028513 0.000057949 -0.000067266 2 1 0.000034649 -0.000023685 -0.000004423 3 1 -0.000002320 0.000002376 -0.000001071 4 6 0.000055012 -0.000003625 0.000112355 5 6 -0.000026130 -0.000038300 -0.000070245 6 1 -0.000014678 -0.000002970 -0.000011194 7 1 -0.000002022 0.000012570 0.000009585 8 1 -0.000011775 -0.000004315 0.000004360 9 6 0.000026130 -0.000038300 0.000070245 10 1 0.000002022 0.000012570 -0.000009585 11 1 0.000011775 -0.000004315 -0.000004360 12 6 -0.000055012 -0.000003625 -0.000112355 13 6 -0.000028513 0.000057949 0.000067266 14 1 0.000014678 -0.000002970 0.000011194 15 1 -0.000034649 -0.000023685 0.000004423 16 1 0.000002320 0.000002376 0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112355 RMS 0.000037647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000070744 RMS 0.000020462 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.62D-06 DEPred=-3.76D-06 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 5.7553D-01 4.5012D-02 Trust test= 9.62D-01 RLast= 1.50D-02 DXMaxT set to 3.42D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00236 0.00657 0.00657 0.01713 0.01728 Eigenvalues --- 0.03188 0.03204 0.03204 0.03217 0.03927 Eigenvalues --- 0.03971 0.04867 0.05375 0.09494 0.09645 Eigenvalues --- 0.12570 0.12948 0.14326 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16067 0.20945 0.21959 Eigenvalues --- 0.22000 0.22155 0.27578 0.31075 0.31526 Eigenvalues --- 0.35056 0.35166 0.35361 0.35404 0.36381 Eigenvalues --- 0.36419 0.36656 0.36711 0.36818 0.37149 Eigenvalues --- 0.63025 0.68320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.68418424D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91115 0.11227 -0.02342 Iteration 1 RMS(Cart)= 0.00063275 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.88D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07952 -0.00003 0.00001 -0.00010 -0.00009 2.07943 R2 2.07522 0.00000 0.00002 -0.00002 0.00000 2.07522 R3 2.84284 0.00005 0.00001 0.00011 0.00012 2.84297 R4 2.92583 -0.00005 -0.00006 -0.00012 -0.00018 2.92565 R5 2.51904 0.00007 -0.00005 0.00015 0.00010 2.51914 R6 2.06343 -0.00001 0.00003 -0.00007 -0.00004 2.06339 R7 2.05374 0.00000 0.00003 -0.00005 -0.00002 2.05372 R8 2.05690 0.00000 0.00003 -0.00004 -0.00001 2.05689 R9 2.05374 0.00000 0.00003 -0.00005 -0.00002 2.05372 R10 2.05690 0.00000 0.00003 -0.00004 -0.00001 2.05689 R11 2.51904 0.00007 -0.00005 0.00015 0.00010 2.51914 R12 2.84284 0.00005 0.00001 0.00011 0.00012 2.84297 R13 2.06343 -0.00001 0.00003 -0.00007 -0.00004 2.06339 R14 2.07952 -0.00003 0.00001 -0.00010 -0.00009 2.07943 R15 2.07522 0.00000 0.00002 -0.00002 0.00000 2.07522 A1 1.85852 0.00000 0.00010 -0.00007 0.00003 1.85855 A2 1.90782 0.00001 0.00000 0.00001 0.00001 1.90783 A3 1.88163 -0.00002 -0.00007 -0.00018 -0.00025 1.88138 A4 1.91411 0.00001 0.00010 0.00001 0.00012 1.91422 A5 1.91388 0.00001 0.00001 0.00013 0.00013 1.91402 A6 1.98348 -0.00001 -0.00013 0.00009 -0.00004 1.98344 A7 2.18864 -0.00002 -0.00005 -0.00004 -0.00009 2.18855 A8 2.01780 0.00002 -0.00001 0.00014 0.00012 2.01792 A9 2.07675 0.00000 0.00006 -0.00009 -0.00003 2.07672 A10 2.12697 -0.00002 0.00001 -0.00015 -0.00013 2.12684 A11 2.12355 0.00002 -0.00001 0.00014 0.00012 2.12367 A12 2.03267 0.00000 0.00000 0.00001 0.00001 2.03268 A13 2.03267 0.00000 0.00000 0.00001 0.00001 2.03268 A14 2.12697 -0.00002 0.00001 -0.00015 -0.00013 2.12684 A15 2.12355 0.00002 -0.00001 0.00014 0.00012 2.12367 A16 2.18864 -0.00002 -0.00005 -0.00004 -0.00009 2.18855 A17 2.07675 0.00000 0.00006 -0.00009 -0.00003 2.07672 A18 2.01780 0.00002 -0.00001 0.00014 0.00012 2.01792 A19 1.98348 -0.00001 -0.00013 0.00009 -0.00004 1.98344 A20 1.88163 -0.00002 -0.00007 -0.00018 -0.00025 1.88138 A21 1.91388 0.00001 0.00001 0.00013 0.00013 1.91402 A22 1.90782 0.00001 0.00000 0.00001 0.00001 1.90783 A23 1.91411 0.00001 0.00010 0.00001 0.00012 1.91422 A24 1.85852 0.00000 0.00010 -0.00007 0.00003 1.85855 D1 2.01282 0.00001 0.00006 -0.00035 -0.00029 2.01253 D2 -1.12822 0.00002 0.00016 0.00001 0.00017 -1.12805 D3 -0.01868 -0.00001 -0.00012 -0.00028 -0.00040 -0.01907 D4 3.12347 0.00000 -0.00002 0.00008 0.00006 3.12353 D5 -2.16764 -0.00002 -0.00011 -0.00051 -0.00063 -2.16827 D6 0.97450 -0.00001 -0.00001 -0.00015 -0.00016 0.97434 D7 -3.03293 0.00000 0.00044 0.00022 0.00065 -3.03227 D8 -0.91550 0.00000 0.00031 0.00016 0.00047 -0.91504 D9 1.10117 0.00000 0.00039 0.00004 0.00043 1.10160 D10 -1.01626 0.00000 0.00053 0.00010 0.00062 -1.01563 D11 1.10117 0.00000 0.00039 0.00004 0.00043 1.10160 D12 3.11784 0.00000 0.00048 -0.00008 0.00040 3.11825 D13 1.13283 0.00001 0.00057 0.00028 0.00084 1.13368 D14 -3.03293 0.00000 0.00044 0.00022 0.00065 -3.03227 D15 -1.01626 0.00000 0.00053 0.00010 0.00062 -1.01563 D16 -3.13503 0.00001 0.00012 0.00037 0.00049 -3.13454 D17 0.00632 0.00000 0.00002 0.00004 0.00006 0.00638 D18 0.00599 0.00000 0.00001 0.00000 0.00001 0.00601 D19 -3.13584 -0.00001 -0.00008 -0.00033 -0.00041 -3.13625 D20 -3.13503 0.00001 0.00012 0.00037 0.00049 -3.13454 D21 0.00599 0.00000 0.00001 0.00000 0.00001 0.00601 D22 0.00632 0.00000 0.00002 0.00004 0.00006 0.00638 D23 -3.13584 -0.00001 -0.00008 -0.00033 -0.00041 -3.13625 D24 -2.16764 -0.00002 -0.00011 -0.00051 -0.00063 -2.16827 D25 2.01282 0.00001 0.00006 -0.00035 -0.00029 2.01253 D26 -0.01868 -0.00001 -0.00012 -0.00028 -0.00040 -0.01907 D27 0.97450 -0.00001 -0.00001 -0.00015 -0.00016 0.97434 D28 -1.12822 0.00002 0.00016 0.00001 0.00017 -1.12805 D29 3.12347 0.00000 -0.00002 0.00008 0.00006 3.12353 Item Value Threshold Converged? Maximum Force 0.000071 0.000015 NO RMS Force 0.000020 0.000010 NO Maximum Displacement 0.002009 0.000060 NO RMS Displacement 0.000633 0.000040 NO Predicted change in Energy=-7.859299D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760429 1.055885 -0.144812 2 1 0 -1.177366 1.995864 0.246917 3 1 0 -0.930017 1.067956 -1.229728 4 6 0 -1.491545 -0.106733 0.469282 5 6 0 -2.250490 -0.979037 -0.194172 6 1 0 -1.374125 -0.221287 1.548790 7 1 0 -2.759163 -1.796499 0.309911 8 1 0 -2.393671 -0.909046 -1.270898 9 6 0 2.250490 -0.979037 0.194172 10 1 0 2.759163 -1.796499 -0.309911 11 1 0 2.393671 -0.909046 1.270898 12 6 0 1.491545 -0.106733 -0.469282 13 6 0 0.760429 1.055885 0.144812 14 1 0 1.374125 -0.221287 -1.548790 15 1 0 1.177365 1.995864 -0.246917 16 1 0 0.930017 1.067956 1.229728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100386 0.000000 3 H 1.098157 1.761441 0.000000 4 C 1.504433 2.137537 2.140524 0.000000 5 C 2.522622 3.193147 2.646924 1.333073 0.000000 6 H 2.208185 2.578632 3.095084 1.091901 2.092873 7 H 3.512521 4.109509 3.731135 2.118387 1.086781 8 H 2.792221 3.495949 2.460186 2.117962 1.088457 9 C 3.649856 4.539054 4.041448 3.852198 4.517703 10 H 4.533308 5.494391 4.760380 4.640148 5.077230 11 H 3.976623 4.715860 4.605277 4.047369 4.870274 12 C 2.555063 3.472310 2.796808 3.127255 3.852198 13 C 1.548190 2.156162 2.178788 2.555063 3.649856 14 H 2.856334 3.827588 2.659515 3.506822 3.942970 15 H 2.156162 2.405957 2.503596 3.472310 4.539054 16 H 2.178788 2.503596 3.083611 2.796808 4.041448 6 7 8 9 10 6 H 0.000000 7 H 2.436071 0.000000 8 H 3.076220 1.849356 0.000000 9 C 3.942970 5.077230 4.870274 0.000000 10 H 4.797930 5.553027 5.316274 1.086781 0.000000 11 H 3.840120 5.316274 5.420274 1.088457 1.849356 12 C 3.506822 4.640148 4.047369 1.333073 2.118387 13 C 2.856334 4.533308 3.976623 2.522622 3.512521 14 H 4.141001 4.797930 3.840120 2.092873 2.436071 15 H 3.827588 5.494391 4.715860 3.193147 4.109509 16 H 2.659515 4.760380 4.605277 2.646924 3.731135 11 12 13 14 15 11 H 0.000000 12 C 2.117962 0.000000 13 C 2.792221 1.504433 0.000000 14 H 3.076220 1.091901 2.208185 0.000000 15 H 3.495949 2.137537 1.100386 2.578632 0.000000 16 H 2.460186 2.140524 1.098157 3.095084 1.761441 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119556 0.764807 1.057725 2 1 0 -0.285762 1.168545 1.997704 3 1 0 1.198263 0.970222 1.069796 4 6 0 -0.518407 1.475190 -0.104893 5 6 0 0.119556 2.255685 -0.977197 6 1 0 -1.593436 1.322095 -0.219447 7 1 0 -0.401092 2.747390 -1.794659 8 1 0 1.190952 2.434436 -0.907206 9 6 0 -0.119556 -2.255685 -0.977197 10 1 0 0.401092 -2.747390 -1.794659 11 1 0 -1.190952 -2.434436 -0.907206 12 6 0 0.518407 -1.475190 -0.104893 13 6 0 -0.119556 -0.764807 1.057725 14 1 0 1.593436 -1.322095 -0.219447 15 1 0 0.285762 -1.168545 1.997704 16 1 0 -1.198263 -0.970222 1.069796 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8248066 2.0865289 1.7265611 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6398157663 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000127 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029954. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.610701570 A.U. after 8 cycles NFock= 8 Conv=0.84D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006048 0.000014098 -0.000008051 2 1 -0.000003672 -0.000004016 0.000002142 3 1 0.000000866 -0.000005509 0.000004241 4 6 -0.000003962 -0.000000062 0.000020719 5 6 -0.000007376 0.000005565 -0.000017069 6 1 0.000002634 -0.000002920 -0.000004834 7 1 0.000001013 -0.000003863 0.000005495 8 1 0.000001223 -0.000003294 0.000001029 9 6 0.000007376 0.000005565 0.000017069 10 1 -0.000001013 -0.000003863 -0.000005495 11 1 -0.000001223 -0.000003294 -0.000001029 12 6 0.000003962 -0.000000062 -0.000020719 13 6 -0.000006048 0.000014098 0.000008051 14 1 -0.000002634 -0.000002920 0.000004834 15 1 0.000003672 -0.000004016 -0.000002142 16 1 -0.000000866 -0.000005509 -0.000004241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020719 RMS 0.000007370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009542 RMS 0.000003790 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.89D-08 DEPred=-7.86D-08 R= 8.77D-01 Trust test= 8.77D-01 RLast= 2.39D-03 DXMaxT set to 3.42D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00242 0.00636 0.00657 0.01713 0.01816 Eigenvalues --- 0.03188 0.03204 0.03204 0.03357 0.03927 Eigenvalues --- 0.04233 0.04858 0.05376 0.09494 0.09917 Eigenvalues --- 0.12653 0.12948 0.14162 0.15620 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.21046 0.21640 Eigenvalues --- 0.21959 0.22000 0.28068 0.30236 0.31526 Eigenvalues --- 0.34906 0.35166 0.35404 0.35539 0.36372 Eigenvalues --- 0.36381 0.36656 0.36739 0.36818 0.37136 Eigenvalues --- 0.63025 0.66859 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.40103913D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00277 0.00886 -0.01822 0.00659 Iteration 1 RMS(Cart)= 0.00018884 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.16D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07943 0.00000 -0.00001 0.00000 -0.00001 2.07942 R2 2.07522 0.00000 -0.00001 0.00000 -0.00001 2.07520 R3 2.84297 0.00001 0.00002 0.00001 0.00003 2.84300 R4 2.92565 0.00000 0.00003 -0.00004 -0.00001 2.92565 R5 2.51914 0.00001 0.00002 0.00000 0.00002 2.51916 R6 2.06339 0.00000 -0.00001 -0.00001 -0.00001 2.06338 R7 2.05372 0.00000 0.00000 0.00001 0.00001 2.05373 R8 2.05689 0.00000 0.00000 0.00000 0.00000 2.05688 R9 2.05372 0.00000 0.00000 0.00001 0.00001 2.05373 R10 2.05689 0.00000 0.00000 0.00000 0.00000 2.05688 R11 2.51914 0.00001 0.00002 0.00000 0.00002 2.51916 R12 2.84297 0.00001 0.00002 0.00001 0.00003 2.84300 R13 2.06339 0.00000 -0.00001 -0.00001 -0.00001 2.06338 R14 2.07943 0.00000 -0.00001 0.00000 -0.00001 2.07942 R15 2.07522 0.00000 -0.00001 0.00000 -0.00001 2.07520 A1 1.85855 0.00000 0.00000 0.00004 0.00004 1.85859 A2 1.90783 0.00000 0.00000 -0.00002 -0.00002 1.90781 A3 1.88138 0.00000 0.00002 0.00000 0.00002 1.88140 A4 1.91422 0.00000 -0.00001 -0.00002 -0.00004 1.91418 A5 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A6 1.98344 0.00000 0.00000 0.00000 0.00001 1.98345 A7 2.18855 -0.00001 0.00001 -0.00004 -0.00004 2.18851 A8 2.01792 0.00000 -0.00002 0.00005 0.00003 2.01795 A9 2.07672 0.00000 0.00001 0.00000 0.00001 2.07672 A10 2.12684 -0.00001 0.00000 -0.00005 -0.00005 2.12679 A11 2.12367 0.00001 0.00001 0.00003 0.00004 2.12371 A12 2.03268 0.00000 -0.00001 0.00002 0.00001 2.03268 A13 2.03268 0.00000 -0.00001 0.00002 0.00001 2.03268 A14 2.12684 -0.00001 0.00000 -0.00005 -0.00005 2.12679 A15 2.12367 0.00001 0.00001 0.00003 0.00004 2.12371 A16 2.18855 -0.00001 0.00001 -0.00004 -0.00004 2.18851 A17 2.07672 0.00000 0.00001 0.00000 0.00001 2.07672 A18 2.01792 0.00000 -0.00002 0.00005 0.00003 2.01795 A19 1.98344 0.00000 0.00000 0.00000 0.00001 1.98345 A20 1.88138 0.00000 0.00002 0.00000 0.00002 1.88140 A21 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A22 1.90783 0.00000 0.00000 -0.00002 -0.00002 1.90781 A23 1.91422 0.00000 -0.00001 -0.00002 -0.00004 1.91418 A24 1.85855 0.00000 0.00000 0.00004 0.00004 1.85859 D1 2.01253 0.00000 0.00000 -0.00013 -0.00013 2.01240 D2 -1.12805 0.00000 -0.00002 -0.00018 -0.00020 -1.12826 D3 -0.01907 0.00000 0.00001 -0.00014 -0.00014 -0.01921 D4 3.12353 0.00000 -0.00001 -0.00020 -0.00021 3.12332 D5 -2.16827 0.00000 0.00002 -0.00013 -0.00011 -2.16838 D6 0.97434 0.00000 0.00000 -0.00019 -0.00019 0.97415 D7 -3.03227 0.00000 -0.00008 -0.00012 -0.00021 -3.03248 D8 -0.91504 0.00000 -0.00007 -0.00014 -0.00022 -0.91526 D9 1.10160 0.00000 -0.00007 -0.00010 -0.00016 1.10144 D10 -1.01563 0.00000 -0.00007 -0.00007 -0.00015 -1.01578 D11 1.10160 0.00000 -0.00007 -0.00010 -0.00016 1.10144 D12 3.11825 0.00000 -0.00006 -0.00005 -0.00010 3.11814 D13 1.13368 0.00000 -0.00009 -0.00010 -0.00019 1.13348 D14 -3.03227 0.00000 -0.00008 -0.00012 -0.00021 -3.03248 D15 -1.01563 0.00000 -0.00007 -0.00007 -0.00015 -1.01578 D16 -3.13454 0.00000 -0.00003 -0.00005 -0.00008 -3.13462 D17 0.00638 0.00000 -0.00001 0.00004 0.00003 0.00641 D18 0.00601 0.00000 -0.00001 0.00001 -0.00001 0.00600 D19 -3.13625 0.00000 0.00001 0.00010 0.00011 -3.13615 D20 -3.13454 0.00000 -0.00003 -0.00005 -0.00008 -3.13462 D21 0.00601 0.00000 -0.00001 0.00001 -0.00001 0.00600 D22 0.00638 0.00000 -0.00001 0.00004 0.00003 0.00641 D23 -3.13625 0.00000 0.00001 0.00010 0.00011 -3.13615 D24 -2.16827 0.00000 0.00002 -0.00013 -0.00011 -2.16838 D25 2.01253 0.00000 0.00000 -0.00013 -0.00013 2.01240 D26 -0.01907 0.00000 0.00001 -0.00014 -0.00014 -0.01921 D27 0.97434 0.00000 0.00000 -0.00019 -0.00019 0.97415 D28 -1.12805 0.00000 -0.00002 -0.00018 -0.00020 -1.12826 D29 3.12353 0.00000 -0.00001 -0.00020 -0.00021 3.12332 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000559 0.000060 NO RMS Displacement 0.000189 0.000040 NO Predicted change in Energy=-4.375556D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760435 1.055907 -0.144772 2 1 0 -1.177389 1.995825 0.247071 3 1 0 -0.930082 1.068031 -1.229672 4 6 0 -1.491514 -0.106792 0.469253 5 6 0 -2.250577 -0.978953 -0.194274 6 1 0 -1.373911 -0.221583 1.548709 7 1 0 -2.759146 -1.796519 0.309760 8 1 0 -2.393883 -0.908813 -1.270972 9 6 0 2.250577 -0.978953 0.194274 10 1 0 2.759146 -1.796519 -0.309760 11 1 0 2.393883 -0.908813 1.270972 12 6 0 1.491514 -0.106792 -0.469253 13 6 0 0.760435 1.055907 0.144772 14 1 0 1.373911 -0.221583 -1.548709 15 1 0 1.177389 1.995825 -0.247071 16 1 0 0.930082 1.068031 1.229672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100381 0.000000 3 H 1.098151 1.761457 0.000000 4 C 1.504451 2.137531 2.140506 0.000000 5 C 2.522623 3.193089 2.646866 1.333083 0.000000 6 H 2.208215 2.578717 3.095076 1.091894 2.092879 7 H 3.512517 4.109471 3.731082 2.118373 1.086787 8 H 2.792240 3.495888 2.460149 2.117992 1.088455 9 C 3.649904 4.539057 4.041579 3.852210 4.517893 10 H 4.533321 5.494383 4.760493 4.640059 5.077310 11 H 3.976704 4.715854 4.605418 4.047506 4.870614 12 C 2.555080 3.472343 2.796887 3.127180 3.852210 13 C 1.548187 2.156171 2.178782 2.555080 3.649904 14 H 2.856301 3.827644 2.659563 3.506567 3.942717 15 H 2.156171 2.406067 2.503546 3.472343 4.539057 16 H 2.178782 2.503546 3.083599 2.796887 4.041579 6 7 8 9 10 6 H 0.000000 7 H 2.436041 0.000000 8 H 3.076236 1.849365 0.000000 9 C 3.942717 5.077310 4.870614 0.000000 10 H 4.797551 5.552958 5.316546 1.086787 0.000000 11 H 3.840013 5.316546 5.420718 1.088455 1.849365 12 C 3.506567 4.640059 4.047506 1.333083 2.118373 13 C 2.856301 4.533321 3.976704 2.522623 3.512517 14 H 4.140596 4.797551 3.840013 2.092879 2.436041 15 H 3.827644 5.494383 4.715854 3.193089 4.109471 16 H 2.659563 4.760493 4.605418 2.646866 3.731082 11 12 13 14 15 11 H 0.000000 12 C 2.117992 0.000000 13 C 2.792240 1.504451 0.000000 14 H 3.076236 1.091894 2.208215 0.000000 15 H 3.495888 2.137531 1.100381 2.578717 0.000000 16 H 2.460149 2.140506 1.098151 3.095076 1.761457 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119444 0.764823 1.057737 2 1 0 -0.286026 1.168537 1.997655 3 1 0 1.198114 0.970396 1.069861 4 6 0 -0.518515 1.475112 -0.104962 5 6 0 0.119444 2.255786 -0.977123 6 1 0 -1.593472 1.321734 -0.219753 7 1 0 -0.401197 2.747340 -1.794689 8 1 0 1.190790 2.434762 -0.906983 9 6 0 -0.119444 -2.255786 -0.977123 10 1 0 0.401197 -2.747340 -1.794689 11 1 0 -1.190790 -2.434762 -0.906983 12 6 0 0.518515 -1.475112 -0.104962 13 6 0 -0.119444 -0.764823 1.057737 14 1 0 1.593472 -1.321734 -0.219753 15 1 0 0.286026 -1.168537 1.997655 16 1 0 -1.198114 -0.970396 1.069861 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8250199 2.0864601 1.7265297 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6390972760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000040 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029954. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.610701577 A.U. after 8 cycles NFock= 8 Conv=0.23D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002437 0.000002649 -0.000000252 2 1 -0.000002207 0.000000910 -0.000000089 3 1 -0.000000204 -0.000001557 0.000001181 4 6 -0.000000995 -0.000003053 0.000000753 5 6 0.000000358 0.000002222 -0.000001350 6 1 0.000000624 -0.000000717 -0.000000657 7 1 -0.000000719 -0.000000529 0.000001255 8 1 0.000000064 0.000000075 0.000001040 9 6 -0.000000358 0.000002222 0.000001350 10 1 0.000000719 -0.000000529 -0.000001255 11 1 -0.000000064 0.000000075 -0.000001040 12 6 0.000000995 -0.000003053 -0.000000753 13 6 -0.000002437 0.000002649 0.000000252 14 1 -0.000000624 -0.000000717 0.000000657 15 1 0.000002207 0.000000910 0.000000089 16 1 0.000000204 -0.000001557 -0.000001181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003053 RMS 0.000001371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001885 RMS 0.000000857 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.81D-09 DEPred=-4.38D-09 R= 1.56D+00 Trust test= 1.56D+00 RLast= 8.23D-04 DXMaxT set to 3.42D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00228 0.00467 0.00657 0.01713 0.01872 Eigenvalues --- 0.03175 0.03204 0.03204 0.03565 0.03927 Eigenvalues --- 0.04113 0.04943 0.05376 0.09474 0.09494 Eigenvalues --- 0.12667 0.12948 0.14200 0.15967 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.21005 0.21448 Eigenvalues --- 0.21960 0.22000 0.28008 0.29845 0.31526 Eigenvalues --- 0.35162 0.35166 0.35404 0.35558 0.36298 Eigenvalues --- 0.36381 0.36656 0.36660 0.36818 0.37138 Eigenvalues --- 0.63025 0.68546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.17112562D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.30089 -0.28229 -0.01567 -0.00339 0.00046 Iteration 1 RMS(Cart)= 0.00017475 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.31D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07942 0.00000 0.00000 0.00001 0.00000 2.07942 R2 2.07520 0.00000 0.00000 0.00000 -0.00001 2.07520 R3 2.84300 0.00000 0.00001 0.00000 0.00001 2.84302 R4 2.92565 0.00000 -0.00001 0.00000 -0.00001 2.92564 R5 2.51916 0.00000 0.00001 -0.00001 0.00000 2.51916 R6 2.06338 0.00000 -0.00001 0.00000 -0.00001 2.06338 R7 2.05373 0.00000 0.00000 0.00000 0.00001 2.05374 R8 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R9 2.05373 0.00000 0.00000 0.00000 0.00001 2.05374 R10 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R11 2.51916 0.00000 0.00001 -0.00001 0.00000 2.51916 R12 2.84300 0.00000 0.00001 0.00000 0.00001 2.84302 R13 2.06338 0.00000 -0.00001 0.00000 -0.00001 2.06338 R14 2.07942 0.00000 0.00000 0.00001 0.00000 2.07942 R15 2.07520 0.00000 0.00000 0.00000 -0.00001 2.07520 A1 1.85859 0.00000 0.00001 0.00000 0.00001 1.85859 A2 1.90781 0.00000 -0.00001 0.00000 0.00000 1.90781 A3 1.88140 0.00000 0.00000 0.00001 0.00002 1.88142 A4 1.91418 0.00000 -0.00001 -0.00002 -0.00003 1.91415 A5 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A6 1.98345 0.00000 0.00001 0.00000 0.00001 1.98345 A7 2.18851 0.00000 -0.00001 0.00000 -0.00002 2.18850 A8 2.01795 0.00000 0.00001 0.00000 0.00002 2.01797 A9 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A10 2.12679 0.00000 -0.00002 0.00000 -0.00002 2.12677 A11 2.12371 0.00000 0.00001 0.00000 0.00001 2.12372 A12 2.03268 0.00000 0.00000 0.00000 0.00001 2.03269 A13 2.03268 0.00000 0.00000 0.00000 0.00001 2.03269 A14 2.12679 0.00000 -0.00002 0.00000 -0.00002 2.12677 A15 2.12371 0.00000 0.00001 0.00000 0.00001 2.12372 A16 2.18851 0.00000 -0.00001 0.00000 -0.00002 2.18850 A17 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A18 2.01795 0.00000 0.00001 0.00000 0.00002 2.01797 A19 1.98345 0.00000 0.00001 0.00000 0.00001 1.98345 A20 1.88140 0.00000 0.00000 0.00001 0.00002 1.88142 A21 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A22 1.90781 0.00000 -0.00001 0.00000 0.00000 1.90781 A23 1.91418 0.00000 -0.00001 -0.00002 -0.00003 1.91415 A24 1.85859 0.00000 0.00001 0.00000 0.00001 1.85859 D1 2.01240 0.00000 -0.00005 -0.00014 -0.00019 2.01221 D2 -1.12826 0.00000 -0.00006 -0.00011 -0.00017 -1.12842 D3 -0.01921 0.00000 -0.00004 -0.00014 -0.00018 -0.01939 D4 3.12332 0.00000 -0.00006 -0.00010 -0.00016 3.12316 D5 -2.16838 0.00000 -0.00004 -0.00012 -0.00017 -2.16855 D6 0.97415 0.00000 -0.00006 -0.00008 -0.00014 0.97400 D7 -3.03248 0.00000 -0.00006 -0.00006 -0.00012 -3.03260 D8 -0.91526 0.00000 -0.00006 -0.00004 -0.00010 -0.91536 D9 1.10144 0.00000 -0.00005 -0.00003 -0.00008 1.10136 D10 -1.01578 0.00000 -0.00005 -0.00005 -0.00010 -1.01588 D11 1.10144 0.00000 -0.00005 -0.00003 -0.00008 1.10136 D12 3.11814 0.00000 -0.00004 -0.00003 -0.00007 3.11808 D13 1.13348 0.00000 -0.00006 -0.00007 -0.00013 1.13335 D14 -3.03248 0.00000 -0.00006 -0.00006 -0.00012 -3.03260 D15 -1.01578 0.00000 -0.00005 -0.00005 -0.00010 -1.01588 D16 -3.13462 0.00000 -0.00002 0.00004 0.00003 -3.13460 D17 0.00641 0.00000 0.00001 0.00001 0.00002 0.00643 D18 0.00600 0.00000 0.00000 0.00001 0.00000 0.00600 D19 -3.13615 0.00000 0.00003 -0.00003 0.00000 -3.13615 D20 -3.13462 0.00000 -0.00002 0.00004 0.00003 -3.13460 D21 0.00600 0.00000 0.00000 0.00001 0.00000 0.00600 D22 0.00641 0.00000 0.00001 0.00001 0.00002 0.00643 D23 -3.13615 0.00000 0.00003 -0.00003 0.00000 -3.13615 D24 -2.16838 0.00000 -0.00004 -0.00012 -0.00017 -2.16855 D25 2.01240 0.00000 -0.00005 -0.00014 -0.00019 2.01221 D26 -0.01921 0.00000 -0.00004 -0.00014 -0.00018 -0.01939 D27 0.97415 0.00000 -0.00006 -0.00008 -0.00014 0.97400 D28 -1.12826 0.00000 -0.00006 -0.00011 -0.00017 -1.12842 D29 3.12332 0.00000 -0.00006 -0.00010 -0.00016 3.12316 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000512 0.000060 NO RMS Displacement 0.000175 0.000040 NO Predicted change in Energy=-1.028035D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760437 1.055886 -0.144753 2 1 0 -1.177409 1.995776 0.247142 3 1 0 -0.930113 1.068045 -1.229645 4 6 0 -1.491499 -0.106864 0.469215 5 6 0 -2.250710 -0.978874 -0.194345 6 1 0 -1.373771 -0.221821 1.548637 7 1 0 -2.759274 -1.796470 0.309651 8 1 0 -2.394155 -0.908574 -1.271012 9 6 0 2.250710 -0.978874 0.194345 10 1 0 2.759274 -1.796470 -0.309651 11 1 0 2.394155 -0.908574 1.271012 12 6 0 1.491499 -0.106864 -0.469215 13 6 0 0.760437 1.055886 0.144753 14 1 0 1.373771 -0.221821 -1.548637 15 1 0 1.177409 1.995776 -0.247142 16 1 0 0.930113 1.068045 1.229645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100382 0.000000 3 H 1.098148 1.761460 0.000000 4 C 1.504459 2.137537 2.140489 0.000000 5 C 2.522622 3.193028 2.646828 1.333084 0.000000 6 H 2.208230 2.578794 3.095066 1.091891 2.092878 7 H 3.512516 4.109420 3.731046 2.118368 1.086790 8 H 2.792238 3.495784 2.460112 2.117998 1.088453 9 C 3.649965 4.539089 4.041690 3.852282 4.518170 10 H 4.533376 5.494417 4.760610 4.640093 5.077568 11 H 3.976800 4.715891 4.605547 4.047705 4.871035 12 C 2.555089 3.472367 2.796939 3.127127 3.852282 13 C 1.548184 2.156183 2.178779 2.555089 3.649965 14 H 2.856268 3.827672 2.659584 3.506381 3.942600 15 H 2.156183 2.406135 2.503527 3.472367 4.539089 16 H 2.178779 2.503527 3.083594 2.796939 4.041690 6 7 8 9 10 6 H 0.000000 7 H 2.436027 0.000000 8 H 3.076236 1.849369 0.000000 9 C 3.942600 5.077568 4.871035 0.000000 10 H 4.797375 5.553189 5.316992 1.086790 0.000000 11 H 3.840048 5.316992 5.421235 1.088453 1.849369 12 C 3.506381 4.640093 4.047705 1.333084 2.118368 13 C 2.856268 4.533376 3.976800 2.522622 3.512516 14 H 4.140300 4.797375 3.840048 2.092878 2.436027 15 H 3.827672 5.494417 4.715891 3.193028 4.109420 16 H 2.659584 4.760610 4.605547 2.646828 3.731046 11 12 13 14 15 11 H 0.000000 12 C 2.117998 0.000000 13 C 2.792238 1.504459 0.000000 14 H 3.076236 1.091891 2.208230 0.000000 15 H 3.495784 2.137537 1.100382 2.578794 0.000000 16 H 2.460112 2.140489 1.098148 3.095066 1.761460 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119382 0.764831 1.057719 2 1 0 -0.286165 1.168538 1.997609 3 1 0 1.198031 0.970495 1.069877 4 6 0 -0.518561 1.475068 -0.105031 5 6 0 0.119382 2.255928 -0.977041 6 1 0 -1.593470 1.321505 -0.219988 7 1 0 -0.401249 2.747449 -1.794637 8 1 0 1.190682 2.435102 -0.906741 9 6 0 -0.119382 -2.255928 -0.977041 10 1 0 0.401249 -2.747449 -1.794637 11 1 0 -1.190682 -2.435102 -0.906741 12 6 0 0.518561 -1.475068 -0.105031 13 6 0 -0.119382 -0.764831 1.057719 14 1 0 1.593470 -1.321505 -0.219988 15 1 0 0.286165 -1.168538 1.997609 16 1 0 -1.198031 -0.970495 1.069877 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8254493 2.0863221 1.7264653 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6381873501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000023 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029954. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.610701579 A.U. after 7 cycles NFock= 7 Conv=0.72D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001397 -0.000001895 0.000001485 2 1 -0.000000657 0.000000803 -0.000000458 3 1 -0.000000064 0.000000597 -0.000000697 4 6 -0.000000704 -0.000000728 -0.000003496 5 6 0.000000450 0.000000849 0.000004028 6 1 0.000001004 -0.000000174 0.000000952 7 1 -0.000000079 0.000000294 -0.000000712 8 1 0.000000167 0.000000255 -0.000000128 9 6 -0.000000450 0.000000849 -0.000004028 10 1 0.000000079 0.000000294 0.000000712 11 1 -0.000000167 0.000000255 0.000000128 12 6 0.000000704 -0.000000728 0.000003496 13 6 -0.000001397 -0.000001895 -0.000001485 14 1 -0.000001004 -0.000000174 -0.000000952 15 1 0.000000657 0.000000803 0.000000458 16 1 0.000000064 0.000000597 0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004028 RMS 0.000001337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002474 RMS 0.000000708 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.01D-09 DEPred=-1.03D-09 R= 1.95D+00 Trust test= 1.95D+00 RLast= 6.63D-04 DXMaxT set to 3.42D-01 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00209 0.00312 0.00657 0.01713 0.01882 Eigenvalues --- 0.03167 0.03204 0.03204 0.03621 0.03927 Eigenvalues --- 0.04236 0.04995 0.05376 0.09494 0.09774 Eigenvalues --- 0.12810 0.12948 0.14558 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16852 0.21076 0.21960 Eigenvalues --- 0.22000 0.22410 0.28292 0.30836 0.31526 Eigenvalues --- 0.35166 0.35178 0.35404 0.35603 0.36381 Eigenvalues --- 0.36542 0.36656 0.36818 0.37074 0.37411 Eigenvalues --- 0.63025 0.68890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.71333145D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.37920 -0.42096 0.03929 0.00245 0.00002 Iteration 1 RMS(Cart)= 0.00010277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 R2 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 R3 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R4 2.92564 0.00000 0.00000 -0.00001 -0.00001 2.92563 R5 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R6 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R7 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R8 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R9 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R10 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R11 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R12 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R13 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R14 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 R15 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A1 1.85859 0.00000 0.00000 -0.00001 -0.00001 1.85859 A2 1.90781 0.00000 0.00000 0.00000 0.00000 1.90781 A3 1.88142 0.00000 0.00001 0.00000 0.00000 1.88142 A4 1.91415 0.00000 -0.00001 0.00001 0.00000 1.91415 A5 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A6 1.98345 0.00000 0.00000 0.00000 0.00000 1.98345 A7 2.18850 0.00000 0.00000 0.00000 0.00000 2.18850 A8 2.01797 0.00000 0.00000 0.00000 0.00000 2.01797 A9 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A10 2.12677 0.00000 0.00000 0.00001 0.00000 2.12678 A11 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A12 2.03269 0.00000 0.00000 0.00000 0.00000 2.03269 A13 2.03269 0.00000 0.00000 0.00000 0.00000 2.03269 A14 2.12677 0.00000 0.00000 0.00001 0.00000 2.12678 A15 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A16 2.18850 0.00000 0.00000 0.00000 0.00000 2.18850 A17 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A18 2.01797 0.00000 0.00000 0.00000 0.00000 2.01797 A19 1.98345 0.00000 0.00000 0.00000 0.00000 1.98345 A20 1.88142 0.00000 0.00001 0.00000 0.00000 1.88142 A21 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A22 1.90781 0.00000 0.00000 0.00000 0.00000 1.90781 A23 1.91415 0.00000 -0.00001 0.00001 0.00000 1.91415 A24 1.85859 0.00000 0.00000 -0.00001 -0.00001 1.85859 D1 2.01221 0.00000 -0.00007 -0.00006 -0.00013 2.01208 D2 -1.12842 0.00000 -0.00006 -0.00007 -0.00012 -1.12855 D3 -0.01939 0.00000 -0.00006 -0.00006 -0.00012 -0.01951 D4 3.12316 0.00000 -0.00005 -0.00007 -0.00012 3.12305 D5 -2.16855 0.00000 -0.00006 -0.00007 -0.00012 -2.16867 D6 0.97400 0.00000 -0.00005 -0.00007 -0.00012 0.97389 D7 -3.03260 0.00000 -0.00004 0.00001 -0.00002 -3.03262 D8 -0.91536 0.00000 -0.00003 0.00001 -0.00002 -0.91538 D9 1.10136 0.00000 -0.00003 0.00000 -0.00002 1.10133 D10 -1.01588 0.00000 -0.00003 0.00001 -0.00003 -1.01590 D11 1.10136 0.00000 -0.00003 0.00000 -0.00002 1.10133 D12 3.11808 0.00000 -0.00002 0.00000 -0.00003 3.11805 D13 1.13335 0.00000 -0.00004 0.00002 -0.00003 1.13333 D14 -3.03260 0.00000 -0.00004 0.00001 -0.00002 -3.03262 D15 -1.01588 0.00000 -0.00003 0.00001 -0.00003 -1.01590 D16 -3.13460 0.00000 0.00001 -0.00001 0.00001 -3.13459 D17 0.00643 0.00000 0.00001 0.00001 0.00001 0.00645 D18 0.00600 0.00000 0.00000 0.00000 0.00000 0.00601 D19 -3.13615 0.00000 0.00000 0.00002 0.00001 -3.13614 D20 -3.13460 0.00000 0.00001 -0.00001 0.00001 -3.13459 D21 0.00600 0.00000 0.00000 0.00000 0.00000 0.00601 D22 0.00643 0.00000 0.00001 0.00001 0.00001 0.00645 D23 -3.13615 0.00000 0.00000 0.00002 0.00001 -3.13614 D24 -2.16855 0.00000 -0.00006 -0.00007 -0.00012 -2.16867 D25 2.01221 0.00000 -0.00007 -0.00006 -0.00013 2.01208 D26 -0.01939 0.00000 -0.00006 -0.00006 -0.00012 -0.01951 D27 0.97400 0.00000 -0.00005 -0.00007 -0.00012 0.97389 D28 -1.12842 0.00000 -0.00006 -0.00007 -0.00012 -1.12855 D29 3.12316 0.00000 -0.00005 -0.00007 -0.00012 3.12305 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000325 0.000060 NO RMS Displacement 0.000103 0.000040 NO Predicted change in Energy=-2.808553D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760433 1.055861 -0.144759 2 1 0 -1.177416 1.995745 0.247142 3 1 0 -0.930104 1.068032 -1.229653 4 6 0 -1.491498 -0.106900 0.469189 5 6 0 -2.250807 -0.978823 -0.194371 6 1 0 -1.373687 -0.221940 1.548593 7 1 0 -2.759373 -1.796430 0.309605 8 1 0 -2.394327 -0.908442 -1.271022 9 6 0 2.250807 -0.978823 0.194371 10 1 0 2.759373 -1.796430 -0.309605 11 1 0 2.394327 -0.908442 1.271022 12 6 0 1.491498 -0.106900 -0.469189 13 6 0 0.760433 1.055861 0.144759 14 1 0 1.373687 -0.221940 -1.548593 15 1 0 1.177416 1.995745 -0.247142 16 1 0 0.930104 1.068032 1.229653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100383 0.000000 3 H 1.098149 1.761458 0.000000 4 C 1.504460 2.137537 2.140488 0.000000 5 C 2.522620 3.192985 2.646824 1.333083 0.000000 6 H 2.208233 2.578841 3.095067 1.091891 2.092877 7 H 3.512516 4.109389 3.731043 2.118369 1.086790 8 H 2.792232 3.495710 2.460103 2.117995 1.088453 9 C 3.650002 4.539113 4.041739 3.852353 4.518368 10 H 4.533406 5.494439 4.760659 4.640144 5.077762 11 H 3.976862 4.715928 4.605612 4.047844 4.871303 12 C 2.555086 3.472369 2.796950 3.127111 3.852353 13 C 1.548178 2.156183 2.178778 2.555086 3.650002 14 H 2.856220 3.827651 2.659549 3.506275 3.942555 15 H 2.156183 2.406148 2.503521 3.472369 4.539113 16 H 2.178778 2.503521 3.083595 2.796950 4.041739 6 7 8 9 10 6 H 0.000000 7 H 2.436029 0.000000 8 H 3.076235 1.849369 0.000000 9 C 3.942555 5.077762 4.871303 0.000000 10 H 4.797301 5.553375 5.317280 1.086790 0.000000 11 H 3.840085 5.317280 5.421549 1.088453 1.849369 12 C 3.506275 4.640144 4.047844 1.333083 2.118369 13 C 2.856220 4.533406 3.976862 2.522620 3.512516 14 H 4.140123 4.797301 3.840085 2.092877 2.436029 15 H 3.827651 5.494439 4.715928 3.192985 4.109389 16 H 2.659549 4.760659 4.605612 2.646824 3.731043 11 12 13 14 15 11 H 0.000000 12 C 2.117995 0.000000 13 C 2.792232 1.504460 0.000000 14 H 3.076235 1.091891 2.208233 0.000000 15 H 3.495710 2.137537 1.100383 2.578841 0.000000 16 H 2.460103 2.140488 1.098149 3.095067 1.761458 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119379 0.764829 1.057696 2 1 0 -0.286178 1.168542 1.997580 3 1 0 1.198027 0.970500 1.069867 4 6 0 -0.518551 1.475063 -0.105065 5 6 0 0.119379 2.256028 -0.976988 6 1 0 -1.593438 1.321404 -0.220105 7 1 0 -0.401238 2.747545 -1.794595 8 1 0 1.190659 2.435288 -0.906606 9 6 0 -0.119379 -2.256028 -0.976988 10 1 0 0.401238 -2.747545 -1.794595 11 1 0 -1.190659 -2.435288 -0.906606 12 6 0 0.518551 -1.475063 -0.105065 13 6 0 -0.119379 -0.764829 1.057696 14 1 0 1.593438 -1.321404 -0.220105 15 1 0 0.286178 -1.168542 1.997580 16 1 0 -1.198027 -0.970500 1.069867 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8257817 2.0862181 1.7264177 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6376853229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029954. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.610701579 A.U. after 7 cycles NFock= 7 Conv=0.52D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000073 -0.000001532 0.000001660 2 1 -0.000000135 0.000000540 -0.000000272 3 1 -0.000000035 0.000000601 -0.000000432 4 6 0.000000174 -0.000000308 -0.000002786 5 6 0.000000491 -0.000000227 0.000002944 6 1 0.000000571 0.000000350 0.000000761 7 1 -0.000000159 0.000000342 -0.000000483 8 1 -0.000000180 0.000000233 -0.000000144 9 6 -0.000000491 -0.000000227 -0.000002944 10 1 0.000000159 0.000000342 0.000000483 11 1 0.000000180 0.000000233 0.000000144 12 6 -0.000000174 -0.000000308 0.000002786 13 6 0.000000073 -0.000001532 -0.000001660 14 1 -0.000000571 0.000000350 -0.000000761 15 1 0.000000135 0.000000540 0.000000272 16 1 0.000000035 0.000000601 0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002944 RMS 0.000001008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001134 RMS 0.000000518 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.29D-10 DEPred=-2.81D-10 R= 1.88D+00 Trust test= 1.88D+00 RLast= 4.29D-04 DXMaxT set to 3.42D-01 ITU= 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00181 0.00285 0.00657 0.01713 0.01890 Eigenvalues --- 0.03160 0.03204 0.03204 0.03695 0.03927 Eigenvalues --- 0.04283 0.04947 0.05376 0.09494 0.09960 Eigenvalues --- 0.12672 0.12948 0.14578 0.15887 0.16000 Eigenvalues --- 0.16000 0.16000 0.16083 0.21075 0.21960 Eigenvalues --- 0.22000 0.22562 0.28161 0.30404 0.31526 Eigenvalues --- 0.34887 0.35166 0.35404 0.35670 0.36381 Eigenvalues --- 0.36401 0.36656 0.36818 0.36904 0.37457 Eigenvalues --- 0.63025 0.66774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.96030799D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.54203 -0.54817 -0.10033 0.10168 0.00480 Iteration 1 RMS(Cart)= 0.00004252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.32D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 R2 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 R3 2.84302 0.00000 0.00000 0.00000 0.00000 2.84301 R4 2.92563 0.00000 0.00000 0.00000 0.00000 2.92563 R5 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R6 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R7 2.05374 0.00000 0.00000 0.00000 0.00000 2.05373 R8 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R9 2.05374 0.00000 0.00000 0.00000 0.00000 2.05373 R10 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R11 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R12 2.84302 0.00000 0.00000 0.00000 0.00000 2.84301 R13 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R14 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 R15 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A1 1.85859 0.00000 -0.00001 0.00000 -0.00001 1.85858 A2 1.90781 0.00000 0.00000 0.00000 0.00000 1.90781 A3 1.88142 0.00000 0.00000 0.00000 0.00000 1.88143 A4 1.91415 0.00000 0.00000 0.00000 0.00001 1.91415 A5 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A6 1.98345 0.00000 0.00000 0.00000 0.00000 1.98345 A7 2.18850 0.00000 0.00000 0.00000 0.00001 2.18850 A8 2.01797 0.00000 0.00000 0.00000 -0.00001 2.01796 A9 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A10 2.12678 0.00000 0.00001 0.00000 0.00001 2.12678 A11 2.12372 0.00000 -0.00001 0.00000 -0.00001 2.12371 A12 2.03269 0.00000 0.00000 0.00000 0.00000 2.03269 A13 2.03269 0.00000 0.00000 0.00000 0.00000 2.03269 A14 2.12678 0.00000 0.00001 0.00000 0.00001 2.12678 A15 2.12372 0.00000 -0.00001 0.00000 -0.00001 2.12371 A16 2.18850 0.00000 0.00000 0.00000 0.00001 2.18850 A17 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A18 2.01797 0.00000 0.00000 0.00000 -0.00001 2.01796 A19 1.98345 0.00000 0.00000 0.00000 0.00000 1.98345 A20 1.88142 0.00000 0.00000 0.00000 0.00000 1.88143 A21 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A22 1.90781 0.00000 0.00000 0.00000 0.00000 1.90781 A23 1.91415 0.00000 0.00000 0.00000 0.00001 1.91415 A24 1.85859 0.00000 -0.00001 0.00000 -0.00001 1.85858 D1 2.01208 0.00000 -0.00005 0.00000 -0.00006 2.01202 D2 -1.12855 0.00000 -0.00005 0.00000 -0.00005 -1.12860 D3 -0.01951 0.00000 -0.00005 -0.00001 -0.00005 -0.01956 D4 3.12305 0.00000 -0.00004 -0.00001 -0.00005 3.12300 D5 -2.16867 0.00000 -0.00005 -0.00001 -0.00006 -2.16873 D6 0.97389 0.00000 -0.00004 0.00000 -0.00005 0.97384 D7 -3.03262 0.00000 0.00001 -0.00002 -0.00001 -3.03263 D8 -0.91538 0.00000 0.00001 -0.00002 -0.00001 -0.91539 D9 1.10133 0.00000 0.00000 -0.00002 -0.00001 1.10132 D10 -1.01590 0.00000 0.00000 -0.00002 -0.00002 -1.01592 D11 1.10133 0.00000 0.00000 -0.00002 -0.00001 1.10132 D12 3.11805 0.00000 0.00000 -0.00002 -0.00002 3.11803 D13 1.13333 0.00000 0.00000 -0.00002 -0.00001 1.13331 D14 -3.03262 0.00000 0.00001 -0.00002 -0.00001 -3.03263 D15 -1.01590 0.00000 0.00000 -0.00002 -0.00002 -1.01592 D16 -3.13459 0.00000 0.00001 0.00000 0.00001 -3.13458 D17 0.00645 0.00000 0.00000 0.00000 0.00001 0.00645 D18 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D19 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D20 -3.13459 0.00000 0.00001 0.00000 0.00001 -3.13458 D21 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D22 0.00645 0.00000 0.00000 0.00000 0.00001 0.00645 D23 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D24 -2.16867 0.00000 -0.00005 -0.00001 -0.00006 -2.16873 D25 2.01208 0.00000 -0.00005 0.00000 -0.00006 2.01202 D26 -0.01951 0.00000 -0.00005 -0.00001 -0.00005 -0.01956 D27 0.97389 0.00000 -0.00004 0.00000 -0.00005 0.97384 D28 -1.12855 0.00000 -0.00005 0.00000 -0.00005 -1.12860 D29 3.12305 0.00000 -0.00004 -0.00001 -0.00005 3.12300 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000138 0.000060 NO RMS Displacement 0.000043 0.000040 NO Predicted change in Energy=-7.343675D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760431 1.055849 -0.144763 2 1 0 -1.177420 1.995731 0.247138 3 1 0 -0.930095 1.068032 -1.229659 4 6 0 -1.491494 -0.106916 0.469173 5 6 0 -2.250845 -0.978806 -0.194380 6 1 0 -1.373645 -0.221982 1.548572 7 1 0 -2.759417 -1.796414 0.309587 8 1 0 -2.394399 -0.908390 -1.271025 9 6 0 2.250845 -0.978806 0.194380 10 1 0 2.759417 -1.796414 -0.309587 11 1 0 2.394399 -0.908390 1.271025 12 6 0 1.491494 -0.106916 -0.469173 13 6 0 0.760431 1.055849 0.144763 14 1 0 1.373645 -0.221982 -1.548572 15 1 0 1.177419 1.995731 -0.247138 16 1 0 0.930095 1.068032 1.229659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100384 0.000000 3 H 1.098150 1.761456 0.000000 4 C 1.504458 2.137538 2.140491 0.000000 5 C 2.522621 3.192969 2.646834 1.333082 0.000000 6 H 2.208227 2.578854 3.095067 1.091893 2.092879 7 H 3.512518 4.109377 3.731051 2.118372 1.086789 8 H 2.792231 3.495680 2.460110 2.117992 1.088454 9 C 3.650017 4.539125 4.041758 3.852376 4.518444 10 H 4.533421 5.494451 4.760680 4.640163 5.077841 11 H 3.976889 4.715947 4.605641 4.047900 4.871413 12 C 2.555080 3.472366 2.796951 3.127093 3.852376 13 C 1.548176 2.156183 2.178776 2.555080 3.650017 14 H 2.856189 3.827631 2.659522 3.506217 3.942530 15 H 2.156183 2.406154 2.503516 3.472366 4.539125 16 H 2.178776 2.503516 3.083594 2.796951 4.041758 6 7 8 9 10 6 H 0.000000 7 H 2.436038 0.000000 8 H 3.076235 1.849367 0.000000 9 C 3.942530 5.077841 4.871413 0.000000 10 H 4.797269 5.553458 5.317403 1.086789 0.000000 11 H 3.840097 5.317403 5.421680 1.088454 1.849367 12 C 3.506217 4.640163 4.047900 1.333082 2.118372 13 C 2.856189 4.533421 3.976889 2.522621 3.512518 14 H 4.140036 4.797269 3.840097 2.092879 2.436038 15 H 3.827631 5.494451 4.715947 3.192969 4.109377 16 H 2.659522 4.760680 4.605641 2.646834 3.731051 11 12 13 14 15 11 H 0.000000 12 C 2.117992 0.000000 13 C 2.792231 1.504458 0.000000 14 H 3.076235 1.091893 2.208227 0.000000 15 H 3.495680 2.137538 1.100384 2.578854 0.000000 16 H 2.460110 2.140491 1.098150 3.095067 1.761456 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119382 0.764827 1.057687 2 1 0 -0.286176 1.168545 1.997569 3 1 0 1.198032 0.970493 1.069869 4 6 0 -0.518539 1.475058 -0.105079 5 6 0 0.119382 2.256066 -0.976969 6 1 0 -1.593418 1.321361 -0.220145 7 1 0 -0.401226 2.747588 -1.794577 8 1 0 1.190655 2.435363 -0.906552 9 6 0 -0.119382 -2.256066 -0.976969 10 1 0 0.401226 -2.747588 -1.794577 11 1 0 -1.190655 -2.435363 -0.906552 12 6 0 0.518539 -1.475058 -0.105079 13 6 0 -0.119382 -0.764827 1.057687 14 1 0 1.593418 -1.321361 -0.220145 15 1 0 0.286176 -1.168545 1.997569 16 1 0 -1.198032 -0.970493 1.069869 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8259144 2.0861815 1.7264005 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6375981006 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029954. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.610701580 A.U. after 7 cycles NFock= 7 Conv=0.21D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000185 -0.000000165 0.000000166 2 1 0.000000038 -0.000000034 0.000000085 3 1 -0.000000138 0.000000100 0.000000042 4 6 -0.000000023 0.000000062 -0.000000066 5 6 -0.000000014 -0.000000028 0.000000424 6 1 0.000000204 0.000000045 0.000000176 7 1 0.000000070 0.000000024 0.000000261 8 1 -0.000000166 -0.000000003 0.000000261 9 6 0.000000014 -0.000000028 -0.000000424 10 1 -0.000000070 0.000000024 -0.000000261 11 1 0.000000166 -0.000000003 -0.000000261 12 6 0.000000023 0.000000062 0.000000066 13 6 0.000000185 -0.000000165 -0.000000166 14 1 -0.000000204 0.000000045 -0.000000176 15 1 -0.000000038 -0.000000034 -0.000000085 16 1 0.000000138 0.000000100 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000424 RMS 0.000000153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000225 RMS 0.000000066 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.13D-10 DEPred=-7.34D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.86D-04 DXMaxT set to 3.42D-01 ITU= 0 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00191 0.00272 0.00657 0.01713 0.01899 Eigenvalues --- 0.03173 0.03204 0.03204 0.03728 0.03927 Eigenvalues --- 0.04251 0.04852 0.05376 0.09494 0.09544 Eigenvalues --- 0.12064 0.12948 0.13843 0.15702 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.20739 0.21139 Eigenvalues --- 0.21960 0.22000 0.28341 0.29756 0.31526 Eigenvalues --- 0.34987 0.35166 0.35404 0.35730 0.36284 Eigenvalues --- 0.36381 0.36656 0.36733 0.36818 0.37349 Eigenvalues --- 0.63025 0.67587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.66850313D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.99228 0.05913 -0.08347 0.02769 0.00438 Iteration 1 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.45D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 R2 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 R3 2.84301 0.00000 0.00000 0.00000 0.00000 2.84301 R4 2.92563 0.00000 0.00000 0.00000 0.00000 2.92563 R5 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R6 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R7 2.05373 0.00000 0.00000 0.00000 0.00000 2.05373 R8 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R9 2.05373 0.00000 0.00000 0.00000 0.00000 2.05373 R10 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R11 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R12 2.84301 0.00000 0.00000 0.00000 0.00000 2.84301 R13 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R14 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 R15 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A1 1.85858 0.00000 0.00000 0.00000 0.00000 1.85858 A2 1.90781 0.00000 0.00000 0.00000 0.00000 1.90781 A3 1.88143 0.00000 0.00000 0.00000 0.00000 1.88143 A4 1.91415 0.00000 0.00000 0.00000 0.00000 1.91416 A5 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A6 1.98345 0.00000 0.00000 0.00000 0.00000 1.98345 A7 2.18850 0.00000 0.00000 0.00000 0.00000 2.18850 A8 2.01796 0.00000 0.00000 0.00000 0.00000 2.01796 A9 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A10 2.12678 0.00000 0.00000 0.00000 0.00000 2.12678 A11 2.12371 0.00000 0.00000 0.00000 0.00000 2.12371 A12 2.03269 0.00000 0.00000 0.00000 0.00000 2.03269 A13 2.03269 0.00000 0.00000 0.00000 0.00000 2.03269 A14 2.12678 0.00000 0.00000 0.00000 0.00000 2.12678 A15 2.12371 0.00000 0.00000 0.00000 0.00000 2.12371 A16 2.18850 0.00000 0.00000 0.00000 0.00000 2.18850 A17 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A18 2.01796 0.00000 0.00000 0.00000 0.00000 2.01796 A19 1.98345 0.00000 0.00000 0.00000 0.00000 1.98345 A20 1.88143 0.00000 0.00000 0.00000 0.00000 1.88143 A21 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A22 1.90781 0.00000 0.00000 0.00000 0.00000 1.90781 A23 1.91415 0.00000 0.00000 0.00000 0.00000 1.91416 A24 1.85858 0.00000 0.00000 0.00000 0.00000 1.85858 D1 2.01202 0.00000 0.00000 0.00000 0.00000 2.01202 D2 -1.12860 0.00000 0.00000 0.00000 0.00000 -1.12860 D3 -0.01956 0.00000 0.00000 0.00000 0.00000 -0.01956 D4 3.12300 0.00000 0.00000 0.00000 0.00000 3.12300 D5 -2.16873 0.00000 0.00000 0.00000 0.00000 -2.16873 D6 0.97384 0.00000 0.00000 0.00000 0.00000 0.97384 D7 -3.03263 0.00000 0.00000 0.00000 0.00001 -3.03263 D8 -0.91539 0.00000 0.00000 0.00000 0.00000 -0.91539 D9 1.10132 0.00000 0.00000 0.00000 0.00000 1.10132 D10 -1.01592 0.00000 0.00000 0.00000 0.00000 -1.01592 D11 1.10132 0.00000 0.00000 0.00000 0.00000 1.10132 D12 3.11803 0.00000 0.00000 0.00000 0.00000 3.11803 D13 1.13331 0.00000 0.00000 0.00000 0.00001 1.13332 D14 -3.03263 0.00000 0.00000 0.00000 0.00001 -3.03263 D15 -1.01592 0.00000 0.00000 0.00000 0.00000 -1.01592 D16 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D17 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D18 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D19 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D20 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D21 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D22 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D23 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D24 -2.16873 0.00000 0.00000 0.00000 0.00000 -2.16873 D25 2.01202 0.00000 0.00000 0.00000 0.00000 2.01202 D26 -0.01956 0.00000 0.00000 0.00000 0.00000 -0.01956 D27 0.97384 0.00000 0.00000 0.00000 0.00000 0.97384 D28 -1.12860 0.00000 0.00000 0.00000 0.00000 -1.12860 D29 3.12300 0.00000 0.00000 0.00000 0.00000 3.12300 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000010 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-1.365575D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1004 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0981 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5045 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5482 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3331 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0919 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0868 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0885 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0868 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0885 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3331 -DE/DX = 0.0 ! ! R12 R(12,13) 1.5045 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.1004 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.4888 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3094 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.7978 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.673 -DE/DX = 0.0 ! ! A5 A(3,1,13) 109.6655 -DE/DX = 0.0 ! ! A6 A(4,1,13) 113.6434 -DE/DX = 0.0 ! ! A7 A(1,4,5) 125.3919 -DE/DX = 0.0 ! ! A8 A(1,4,6) 115.6206 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.9875 -DE/DX = 0.0 ! ! A10 A(4,5,7) 121.8557 -DE/DX = 0.0 ! ! A11 A(4,5,8) 121.6799 -DE/DX = 0.0 ! ! A12 A(7,5,8) 116.4644 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.4644 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.8557 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.6799 -DE/DX = 0.0 ! ! A16 A(9,12,13) 125.3919 -DE/DX = 0.0 ! ! A17 A(9,12,14) 118.9875 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.6206 -DE/DX = 0.0 ! ! A19 A(1,13,12) 113.6434 -DE/DX = 0.0 ! ! A20 A(1,13,15) 107.7978 -DE/DX = 0.0 ! ! A21 A(1,13,16) 109.6655 -DE/DX = 0.0 ! ! A22 A(12,13,15) 109.3094 -DE/DX = 0.0 ! ! A23 A(12,13,16) 109.673 -DE/DX = 0.0 ! ! A24 A(15,13,16) 106.4888 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 115.2804 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -64.6639 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -1.121 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.9348 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -124.2589 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 55.7969 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) -173.757 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -52.448 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 63.101 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -58.208 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 63.101 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 178.65 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 64.934 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) -173.757 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -58.208 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -179.5982 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 0.3697 -DE/DX = 0.0 ! ! D18 D(6,4,5,7) 0.3443 -DE/DX = 0.0 ! ! D19 D(6,4,5,8) -179.6878 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) -179.5982 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) 0.3443 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) 0.3697 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) -179.6878 -DE/DX = 0.0 ! ! D24 D(9,12,13,1) -124.2589 -DE/DX = 0.0 ! ! D25 D(9,12,13,15) 115.2804 -DE/DX = 0.0 ! ! D26 D(9,12,13,16) -1.121 -DE/DX = 0.0 ! ! D27 D(14,12,13,1) 55.7969 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -64.6639 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 178.9348 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760431 1.055849 -0.144763 2 1 0 -1.177420 1.995731 0.247138 3 1 0 -0.930095 1.068032 -1.229659 4 6 0 -1.491494 -0.106916 0.469173 5 6 0 -2.250845 -0.978806 -0.194380 6 1 0 -1.373645 -0.221982 1.548572 7 1 0 -2.759417 -1.796414 0.309587 8 1 0 -2.394399 -0.908390 -1.271025 9 6 0 2.250845 -0.978806 0.194380 10 1 0 2.759417 -1.796414 -0.309587 11 1 0 2.394399 -0.908390 1.271025 12 6 0 1.491494 -0.106916 -0.469173 13 6 0 0.760431 1.055849 0.144763 14 1 0 1.373645 -0.221982 -1.548572 15 1 0 1.177419 1.995731 -0.247138 16 1 0 0.930095 1.068032 1.229659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100384 0.000000 3 H 1.098150 1.761456 0.000000 4 C 1.504458 2.137538 2.140491 0.000000 5 C 2.522621 3.192969 2.646834 1.333082 0.000000 6 H 2.208227 2.578854 3.095067 1.091893 2.092879 7 H 3.512518 4.109377 3.731051 2.118372 1.086789 8 H 2.792231 3.495680 2.460110 2.117992 1.088454 9 C 3.650017 4.539125 4.041758 3.852376 4.518444 10 H 4.533421 5.494451 4.760680 4.640163 5.077841 11 H 3.976889 4.715947 4.605641 4.047900 4.871413 12 C 2.555080 3.472366 2.796951 3.127093 3.852376 13 C 1.548176 2.156183 2.178776 2.555080 3.650017 14 H 2.856189 3.827631 2.659522 3.506217 3.942530 15 H 2.156183 2.406154 2.503516 3.472366 4.539125 16 H 2.178776 2.503516 3.083594 2.796951 4.041758 6 7 8 9 10 6 H 0.000000 7 H 2.436038 0.000000 8 H 3.076235 1.849367 0.000000 9 C 3.942530 5.077841 4.871413 0.000000 10 H 4.797269 5.553458 5.317403 1.086789 0.000000 11 H 3.840097 5.317403 5.421680 1.088454 1.849367 12 C 3.506217 4.640163 4.047900 1.333082 2.118372 13 C 2.856189 4.533421 3.976889 2.522621 3.512518 14 H 4.140036 4.797269 3.840097 2.092879 2.436038 15 H 3.827631 5.494451 4.715947 3.192969 4.109377 16 H 2.659522 4.760680 4.605641 2.646834 3.731051 11 12 13 14 15 11 H 0.000000 12 C 2.117992 0.000000 13 C 2.792231 1.504458 0.000000 14 H 3.076235 1.091893 2.208227 0.000000 15 H 3.495680 2.137538 1.100384 2.578854 0.000000 16 H 2.460110 2.140491 1.098150 3.095067 1.761456 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119382 0.764827 1.057687 2 1 0 -0.286176 1.168545 1.997569 3 1 0 1.198032 0.970493 1.069869 4 6 0 -0.518539 1.475058 -0.105079 5 6 0 0.119382 2.256066 -0.976969 6 1 0 -1.593418 1.321361 -0.220145 7 1 0 -0.401226 2.747588 -1.794577 8 1 0 1.190655 2.435363 -0.906552 9 6 0 -0.119382 -2.256066 -0.976969 10 1 0 0.401226 -2.747588 -1.794577 11 1 0 -1.190655 -2.435363 -0.906552 12 6 0 0.518539 -1.475058 -0.105079 13 6 0 -0.119382 -0.764827 1.057687 14 1 0 1.593418 -1.321361 -0.220145 15 1 0 0.286176 -1.168545 1.997569 16 1 0 -1.198032 -0.970493 1.069869 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8259144 2.0861815 1.7264005 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18791 -10.18772 -10.18451 -10.18450 -10.17333 Alpha occ. eigenvalues -- -10.17333 -0.80811 -0.76347 -0.70968 -0.62942 Alpha occ. eigenvalues -- -0.55325 -0.54873 -0.46608 -0.45444 -0.42901 Alpha occ. eigenvalues -- -0.42860 -0.39369 -0.36683 -0.35615 -0.33407 Alpha occ. eigenvalues -- -0.32992 -0.25124 -0.24811 Alpha virt. eigenvalues -- 0.02488 0.02687 0.11236 0.11334 0.12985 Alpha virt. eigenvalues -- 0.14316 0.15284 0.17488 0.17984 0.18979 Alpha virt. eigenvalues -- 0.19556 0.19995 0.23968 0.29270 0.31377 Alpha virt. eigenvalues -- 0.36531 0.38770 0.48944 0.49551 0.51485 Alpha virt. eigenvalues -- 0.53733 0.53898 0.58333 0.62160 0.63042 Alpha virt. eigenvalues -- 0.65140 0.66094 0.68131 0.68242 0.71041 Alpha virt. eigenvalues -- 0.75279 0.77498 0.80877 0.85472 0.85724 Alpha virt. eigenvalues -- 0.85976 0.87874 0.89510 0.91412 0.92694 Alpha virt. eigenvalues -- 0.93919 0.95242 0.98146 0.98455 1.10935 Alpha virt. eigenvalues -- 1.12496 1.16421 1.24007 1.33574 1.34259 Alpha virt. eigenvalues -- 1.38523 1.48509 1.49227 1.61324 1.62604 Alpha virt. eigenvalues -- 1.66847 1.71055 1.75786 1.86737 1.88736 Alpha virt. eigenvalues -- 1.89330 1.95107 1.98667 1.98685 2.02345 Alpha virt. eigenvalues -- 2.12204 2.16628 2.20095 2.22310 2.25634 Alpha virt. eigenvalues -- 2.32558 2.36184 2.44869 2.46309 2.50949 Alpha virt. eigenvalues -- 2.59540 2.60957 2.76738 2.80211 2.87483 Alpha virt. eigenvalues -- 2.89970 4.08546 4.14662 4.18872 4.35809 Alpha virt. eigenvalues -- 4.38741 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065671 0.361451 0.367778 0.398226 -0.032954 -0.059287 2 H 0.361451 0.603558 -0.034721 -0.035532 0.000281 -0.001345 3 H 0.367778 -0.034721 0.598442 -0.039816 -0.006553 0.005467 4 C 0.398226 -0.035532 -0.039816 4.751773 0.686438 0.367089 5 C -0.032954 0.000281 -0.006553 0.686438 5.006089 -0.046709 6 H -0.059287 -0.001345 0.005467 0.367089 -0.046709 0.613466 7 H 0.005052 -0.000210 0.000050 -0.023790 0.364661 -0.008364 8 H -0.012902 0.000180 0.007159 -0.035087 0.368447 0.006194 9 C -0.000636 -0.000106 0.000154 0.001436 -0.000159 0.000219 10 H -0.000135 0.000003 0.000004 -0.000024 0.000010 0.000001 11 H 0.000213 -0.000007 0.000015 -0.000008 0.000006 0.000017 12 C -0.046717 0.004963 -0.005604 0.002753 0.001436 -0.000465 13 C 0.338086 -0.037185 -0.037218 -0.046717 -0.000636 -0.001747 14 H -0.001747 -0.000054 0.003996 -0.000465 0.000219 0.000040 15 H -0.037185 -0.003257 -0.002658 0.004963 -0.000106 -0.000054 16 H -0.037218 -0.002658 0.005248 -0.005604 0.000154 0.003996 7 8 9 10 11 12 1 C 0.005052 -0.012902 -0.000636 -0.000135 0.000213 -0.046717 2 H -0.000210 0.000180 -0.000106 0.000003 -0.000007 0.004963 3 H 0.000050 0.007159 0.000154 0.000004 0.000015 -0.005604 4 C -0.023790 -0.035087 0.001436 -0.000024 -0.000008 0.002753 5 C 0.364661 0.368447 -0.000159 0.000010 0.000006 0.001436 6 H -0.008364 0.006194 0.000219 0.000001 0.000017 -0.000465 7 H 0.569668 -0.044172 0.000010 0.000000 0.000000 -0.000024 8 H -0.044172 0.577619 0.000006 0.000000 0.000000 -0.000008 9 C 0.000010 0.000006 5.006089 0.364661 0.368447 0.686438 10 H 0.000000 0.000000 0.364661 0.569668 -0.044172 -0.023790 11 H 0.000000 0.000000 0.368447 -0.044172 0.577619 -0.035087 12 C -0.000024 -0.000008 0.686438 -0.023790 -0.035087 4.751773 13 C -0.000135 0.000213 -0.032954 0.005052 -0.012902 0.398226 14 H 0.000001 0.000017 -0.046709 -0.008364 0.006194 0.367089 15 H 0.000003 -0.000007 0.000281 -0.000210 0.000180 -0.035532 16 H 0.000004 0.000015 -0.006553 0.000050 0.007159 -0.039816 13 14 15 16 1 C 0.338086 -0.001747 -0.037185 -0.037218 2 H -0.037185 -0.000054 -0.003257 -0.002658 3 H -0.037218 0.003996 -0.002658 0.005248 4 C -0.046717 -0.000465 0.004963 -0.005604 5 C -0.000636 0.000219 -0.000106 0.000154 6 H -0.001747 0.000040 -0.000054 0.003996 7 H -0.000135 0.000001 0.000003 0.000004 8 H 0.000213 0.000017 -0.000007 0.000015 9 C -0.032954 -0.046709 0.000281 -0.006553 10 H 0.005052 -0.008364 -0.000210 0.000050 11 H -0.012902 0.006194 0.000180 0.007159 12 C 0.398226 0.367089 -0.035532 -0.039816 13 C 5.065671 -0.059287 0.361451 0.367778 14 H -0.059287 0.613466 -0.001345 0.005467 15 H 0.361451 -0.001345 0.603558 -0.034721 16 H 0.367778 0.005467 -0.034721 0.598442 Mulliken charges: 1 1 C -0.307696 2 H 0.144640 3 H 0.138257 4 C -0.025633 5 C -0.340623 6 H 0.121483 7 H 0.137246 8 H 0.132326 9 C -0.340623 10 H 0.137246 11 H 0.132326 12 C -0.025633 13 C -0.307696 14 H 0.121483 15 H 0.144640 16 H 0.138257 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024799 4 C 0.095849 5 C -0.071051 9 C -0.071051 12 C 0.095849 13 C -0.024799 Electronic spatial extent (au): = 754.5106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4394 Tot= 0.4394 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9104 YY= -40.3858 ZZ= -37.5881 XY= 0.4992 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0510 YY= -2.4243 ZZ= 0.3733 XY= 0.4992 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6956 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6747 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.9085 XYZ= 0.7358 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.5129 YYYY= -722.6845 ZZZZ= -247.2293 XXXY= 11.2841 XXXZ= 0.0000 YYYX= 16.6901 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.7488 XXZZ= -59.3224 YYZZ= -142.1366 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.2307 N-N= 2.166375981006D+02 E-N=-9.753055093706D+02 KE= 2.322192524321D+02 Symmetry A KE= 1.172015353571D+02 Symmetry B KE= 1.150177170751D+02 1\1\GINC-CX1-15-34-2\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\06-Feb-201 4\0\\# opt=tight rb3lyp/6-31g(d) geom=connectivity int=ultrafine scf=c onver=9\\Title Card Required\\0,1\C,-0.7604313134,1.0558491869,-0.1447 633129\H,-1.1774195156,1.9957313957,0.247137943\H,-0.9300949364,1.0680 315463,-1.2296590524\C,-1.4914937621,-0.1069164222,0.4691733972\C,-2.2 50844576,-0.9788061996,-0.1943797264\H,-1.3736451104,-0.2219823482,1.5 485717746\H,-2.7594165485,-1.7964142664,0.3095867463\H,-2.3943993881,- 0.9083898974,-1.2710249984\C,2.2508446091,-0.9788061235,0.1943797264\H ,2.7594166093,-1.796414173,-0.3095867463\H,2.3943994189,-0.9083898164, 1.2710249984\C,1.4914937658,-0.1069163717,-0.4691733972\C,0.7604312777 ,1.0558492127,0.1447633129\H,1.3736451179,-0.2219823017,-1.5485717746\ H,1.1774194481,1.9957314355,-0.247137943\H,0.9300949003,1.0680315778,1 .2296590524\\Version=ES64L-G09RevD.01\State=1-A\HF=-234.6107016\RMSD=2 .064e-10\RMSF=1.531e-07\Dipole=0.,0.1728684,0.\Quadrupole=-1.8234227,0 .2775372,1.5458855,0.,0.2596681,0.\PG=C02 [X(C6H10)]\\@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 8 minutes 8.3 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 6 15:25:56 2014.