Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64532/Gau-5155.inp -scrdir=/home/scan-user-1/run/64532/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 5156. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 25-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2832663.cx1b/rwf -------------------- # opt b3lyp/6-31g(d) -------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ Chair optimisation ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0. 1.00913 -1.20611 C -0.62807 1.2955 0. C 0. 1.00913 1.20611 C 0. -1.00913 -1.20611 C 0.62807 -1.2955 0. C 0. -1.00913 1.20611 H -0.52161 1.20736 -2.12616 H -1.69675 1.4191 0. H 1.69675 -1.4191 0. H -1.06505 -1.13038 1.27669 H 0.52161 -1.20736 2.12616 H 1.06505 1.13038 -1.27669 H -0.52161 1.20736 2.12616 H 1.06505 1.13038 1.27669 H -1.06505 -1.13038 -1.27669 H 0.52161 -1.20736 -2.12616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3897 estimate D2E/DX2 ! ! R2 R(1,4) 2.0183 estimate D2E/DX2 ! ! R3 R(1,7) 1.076 estimate D2E/DX2 ! ! R4 R(1,12) 1.0743 estimate D2E/DX2 ! ! R5 R(1,15) 2.391 estimate D2E/DX2 ! ! R6 R(1,16) 2.4559 estimate D2E/DX2 ! ! R7 R(2,3) 1.3897 estimate D2E/DX2 ! ! R8 R(2,8) 1.0758 estimate D2E/DX2 ! ! R9 R(3,6) 2.0183 estimate D2E/DX2 ! ! R10 R(3,10) 2.391 estimate D2E/DX2 ! ! R11 R(3,11) 2.4559 estimate D2E/DX2 ! ! R12 R(3,13) 1.076 estimate D2E/DX2 ! ! R13 R(3,14) 1.0743 estimate D2E/DX2 ! ! R14 R(4,5) 1.3897 estimate D2E/DX2 ! ! R15 R(4,7) 2.4559 estimate D2E/DX2 ! ! R16 R(4,12) 2.391 estimate D2E/DX2 ! ! R17 R(4,15) 1.0743 estimate D2E/DX2 ! ! R18 R(4,16) 1.076 estimate D2E/DX2 ! ! R19 R(5,6) 1.3897 estimate D2E/DX2 ! ! R20 R(5,9) 1.0758 estimate D2E/DX2 ! ! R21 R(6,10) 1.0743 estimate D2E/DX2 ! ! R22 R(6,11) 1.076 estimate D2E/DX2 ! ! R23 R(6,13) 2.4559 estimate D2E/DX2 ! ! R24 R(6,14) 2.391 estimate D2E/DX2 ! ! A1 A(2,1,4) 101.8922 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.0155 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.8065 estimate D2E/DX2 ! ! A4 A(2,1,15) 90.4983 estimate D2E/DX2 ! ! A5 A(2,1,16) 127.3818 estimate D2E/DX2 ! ! A6 A(7,1,12) 113.8049 estimate D2E/DX2 ! ! A7 A(7,1,15) 85.6225 estimate D2E/DX2 ! ! A8 A(7,1,16) 87.0705 estimate D2E/DX2 ! ! A9 A(12,1,15) 122.7304 estimate D2E/DX2 ! ! A10 A(12,1,16) 82.3383 estimate D2E/DX2 ! ! A11 A(15,1,16) 43.6106 estimate D2E/DX2 ! ! A12 A(1,2,3) 120.4337 estimate D2E/DX2 ! ! A13 A(1,2,8) 118.2058 estimate D2E/DX2 ! ! A14 A(3,2,8) 118.2058 estimate D2E/DX2 ! ! A15 A(2,3,6) 101.8922 estimate D2E/DX2 ! ! A16 A(2,3,10) 90.4983 estimate D2E/DX2 ! ! A17 A(2,3,11) 127.3818 estimate D2E/DX2 ! ! A18 A(2,3,13) 119.0155 estimate D2E/DX2 ! ! A19 A(2,3,14) 118.8065 estimate D2E/DX2 ! ! A20 A(10,3,11) 43.6106 estimate D2E/DX2 ! ! A21 A(10,3,13) 85.6225 estimate D2E/DX2 ! ! A22 A(10,3,14) 122.7304 estimate D2E/DX2 ! ! A23 A(11,3,13) 87.0705 estimate D2E/DX2 ! ! A24 A(11,3,14) 82.3383 estimate D2E/DX2 ! ! A25 A(13,3,14) 113.8049 estimate D2E/DX2 ! ! A26 A(1,4,5) 101.8922 estimate D2E/DX2 ! ! A27 A(5,4,7) 127.3818 estimate D2E/DX2 ! ! A28 A(5,4,12) 90.4983 estimate D2E/DX2 ! ! A29 A(5,4,15) 118.8065 estimate D2E/DX2 ! ! A30 A(5,4,16) 119.0155 estimate D2E/DX2 ! ! A31 A(7,4,12) 43.6106 estimate D2E/DX2 ! ! A32 A(7,4,15) 82.3383 estimate D2E/DX2 ! ! A33 A(7,4,16) 87.0705 estimate D2E/DX2 ! ! A34 A(12,4,15) 122.7304 estimate D2E/DX2 ! ! A35 A(12,4,16) 85.6225 estimate D2E/DX2 ! ! A36 A(15,4,16) 113.8049 estimate D2E/DX2 ! ! A37 A(4,5,6) 120.4337 estimate D2E/DX2 ! ! A38 A(4,5,9) 118.2058 estimate D2E/DX2 ! ! A39 A(6,5,9) 118.2058 estimate D2E/DX2 ! ! A40 A(3,6,5) 101.8922 estimate D2E/DX2 ! ! A41 A(5,6,10) 118.8065 estimate D2E/DX2 ! ! A42 A(5,6,11) 119.0155 estimate D2E/DX2 ! ! A43 A(5,6,13) 127.3818 estimate D2E/DX2 ! ! A44 A(5,6,14) 90.4983 estimate D2E/DX2 ! ! A45 A(10,6,11) 113.8049 estimate D2E/DX2 ! ! A46 A(10,6,13) 82.3383 estimate D2E/DX2 ! ! A47 A(10,6,14) 122.7304 estimate D2E/DX2 ! ! A48 A(11,6,13) 87.0705 estimate D2E/DX2 ! ! A49 A(11,6,14) 85.6225 estimate D2E/DX2 ! ! A50 A(13,6,14) 43.6106 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 68.4099 estimate D2E/DX2 ! ! D2 D(4,1,2,8) -91.1627 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 177.8054 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 18.2327 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -35.916 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 164.5113 estimate D2E/DX2 ! ! D7 D(15,1,2,3) 92.5354 estimate D2E/DX2 ! ! D8 D(15,1,2,8) -67.0373 estimate D2E/DX2 ! ! D9 D(16,1,2,3) 67.303 estimate D2E/DX2 ! ! D10 D(16,1,2,8) -92.2696 estimate D2E/DX2 ! ! D11 D(2,1,4,5) -55.0156 estimate D2E/DX2 ! ! D12 D(1,2,3,6) -68.4099 estimate D2E/DX2 ! ! D13 D(1,2,3,10) -92.5354 estimate D2E/DX2 ! ! D14 D(1,2,3,11) -67.303 estimate D2E/DX2 ! ! D15 D(1,2,3,13) -177.8054 estimate D2E/DX2 ! ! D16 D(1,2,3,14) 35.916 estimate D2E/DX2 ! ! D17 D(8,2,3,6) 91.1627 estimate D2E/DX2 ! ! D18 D(8,2,3,10) 67.0373 estimate D2E/DX2 ! ! D19 D(8,2,3,11) 92.2696 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -18.2327 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -164.5113 estimate D2E/DX2 ! ! D22 D(2,3,6,5) 55.0156 estimate D2E/DX2 ! ! D23 D(1,4,5,6) 68.4099 estimate D2E/DX2 ! ! D24 D(1,4,5,9) -91.1627 estimate D2E/DX2 ! ! D25 D(7,4,5,6) 67.303 estimate D2E/DX2 ! ! D26 D(7,4,5,9) -92.2696 estimate D2E/DX2 ! ! D27 D(12,4,5,6) 92.5354 estimate D2E/DX2 ! ! D28 D(12,4,5,9) -67.0373 estimate D2E/DX2 ! ! D29 D(15,4,5,6) -35.916 estimate D2E/DX2 ! ! D30 D(15,4,5,9) 164.5113 estimate D2E/DX2 ! ! D31 D(16,4,5,6) 177.8054 estimate D2E/DX2 ! ! D32 D(16,4,5,9) 18.2327 estimate D2E/DX2 ! ! D33 D(4,5,6,3) -68.4099 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 35.916 estimate D2E/DX2 ! ! D35 D(4,5,6,11) -177.8054 estimate D2E/DX2 ! ! D36 D(4,5,6,13) -67.303 estimate D2E/DX2 ! ! D37 D(4,5,6,14) -92.5354 estimate D2E/DX2 ! ! D38 D(9,5,6,3) 91.1627 estimate D2E/DX2 ! ! D39 D(9,5,6,10) -164.5113 estimate D2E/DX2 ! ! D40 D(9,5,6,11) -18.2327 estimate D2E/DX2 ! ! D41 D(9,5,6,13) 92.2696 estimate D2E/DX2 ! ! D42 D(9,5,6,14) 67.0373 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.009128 -1.206106 2 6 0 -0.628067 1.295498 0.000000 3 6 0 0.000000 1.009128 1.206106 4 6 0 0.000000 -1.009128 -1.206106 5 6 0 0.628067 -1.295498 0.000000 6 6 0 0.000000 -1.009128 1.206106 7 1 0 -0.521613 1.207356 -2.126164 8 1 0 -1.696749 1.419104 0.000000 9 1 0 1.696749 -1.419104 0.000000 10 1 0 -1.065049 -1.130378 1.276690 11 1 0 0.521613 -1.207356 2.126164 12 1 0 1.065049 1.130378 -1.276690 13 1 0 -0.521613 1.207356 2.126164 14 1 0 1.065049 1.130378 1.276690 15 1 0 -1.065049 -1.130378 -1.276690 16 1 0 0.521613 -1.207356 -2.126164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389664 0.000000 3 C 2.412211 1.389664 0.000000 4 C 2.018256 2.675904 3.145175 0.000000 5 C 2.675904 2.879432 2.675904 1.389664 0.000000 6 C 3.145175 2.675904 2.018256 2.412211 1.389664 7 H 1.076049 2.130651 3.378668 2.455889 3.479456 8 H 2.121728 1.075807 2.121728 3.198431 3.574050 9 H 3.198431 3.574050 3.198431 2.121728 1.075807 10 H 3.446170 2.775926 2.390983 2.704312 2.126933 11 H 4.035951 3.479456 2.455889 3.378668 2.130651 12 H 1.074250 2.126933 2.704312 2.390983 2.775926 13 H 3.378668 2.130651 1.076049 4.035951 3.479456 14 H 2.704312 2.126933 1.074250 3.446170 2.775926 15 H 2.390983 2.775926 3.446170 1.074250 2.126933 16 H 2.455889 3.479456 4.035951 1.076049 2.130651 6 7 8 9 10 6 C 0.000000 7 H 4.035951 0.000000 8 H 3.198431 2.438515 0.000000 9 H 2.121728 4.042276 4.423941 0.000000 10 H 1.074250 4.164101 2.920418 3.056277 0.000000 11 H 1.076049 5.000145 4.042276 2.438515 1.801397 12 H 3.446170 1.801397 3.056277 2.920418 4.020956 13 H 2.455889 4.252328 2.438515 4.042276 2.545963 14 H 2.390983 3.755374 3.056277 2.920418 3.106177 15 H 2.704312 2.545963 2.920418 3.056277 2.553380 16 H 3.378668 2.630429 4.042276 2.438515 3.755374 11 12 13 14 15 11 H 0.000000 12 H 4.164101 0.000000 13 H 2.630429 3.755374 0.000000 14 H 2.545963 2.553380 1.801397 0.000000 15 H 3.755374 3.106177 4.164101 4.020956 0.000000 16 H 4.252328 2.545963 5.000145 4.164101 1.801397 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.009128 1.206106 2 6 0 0.628067 1.295498 0.000000 3 6 0 0.000000 1.009128 -1.206106 4 6 0 0.000000 -1.009128 1.206106 5 6 0 -0.628067 -1.295498 0.000000 6 6 0 0.000000 -1.009128 -1.206106 7 1 0 0.521613 1.207356 2.126164 8 1 0 1.696749 1.419104 0.000000 9 1 0 -1.696749 -1.419104 0.000000 10 1 0 1.065049 -1.130378 -1.276690 11 1 0 -0.521613 -1.207356 -2.126164 12 1 0 -1.065049 1.130378 1.276690 13 1 0 0.521613 1.207356 -2.126164 14 1 0 -1.065049 1.130378 -1.276690 15 1 0 1.065049 -1.130378 1.276690 16 1 0 -0.521613 -1.207356 2.126164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912049 4.0370110 2.4731000 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7914916398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (AU) (BG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AU) (AG) (BG) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AU) (AG) (AU) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (BG) (AU) (AG) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BU) (BG) (BG) (BG) (AG) (BU) (AG) (BU) (AU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758673. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554482641 A.U. after 12 cycles Convg = 0.5419D-08 -V/T = 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AU) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (BG) (AU) (AG) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BU) (BG) (BG) (AG) (BG) (BU) (AG) (BU) (AU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18069 -10.18068 -10.18067 -10.18067 -10.16430 Alpha occ. eigenvalues -- -10.16429 -0.80953 -0.75399 -0.69876 -0.63345 Alpha occ. eigenvalues -- -0.55686 -0.54564 -0.47461 -0.45417 -0.43556 Alpha occ. eigenvalues -- -0.40514 -0.37431 -0.36286 -0.35928 -0.35132 Alpha occ. eigenvalues -- -0.33798 -0.25183 -0.19840 Alpha virt. eigenvalues -- 0.00278 0.05098 0.11118 0.11492 0.13355 Alpha virt. eigenvalues -- 0.14430 0.15276 0.15843 0.19314 0.19537 Alpha virt. eigenvalues -- 0.20358 0.20570 0.22935 0.31486 0.32002 Alpha virt. eigenvalues -- 0.36175 0.36510 0.50409 0.50711 0.51350 Alpha virt. eigenvalues -- 0.52566 0.57462 0.57555 0.60770 0.63184 Alpha virt. eigenvalues -- 0.63399 0.65685 0.67282 0.73383 0.75329 Alpha virt. eigenvalues -- 0.80039 0.81725 0.82529 0.85319 0.87097 Alpha virt. eigenvalues -- 0.87614 0.88498 0.91312 0.95033 0.95378 Alpha virt. eigenvalues -- 0.96044 0.97167 0.99103 1.07601 1.17195 Alpha virt. eigenvalues -- 1.18852 1.22771 1.23676 1.37995 1.39774 Alpha virt. eigenvalues -- 1.41895 1.54261 1.56281 1.56443 1.73335 Alpha virt. eigenvalues -- 1.74475 1.74675 1.79733 1.81919 1.90136 Alpha virt. eigenvalues -- 1.99353 2.02564 2.04866 2.07473 2.08774 Alpha virt. eigenvalues -- 2.10259 2.24584 2.27080 2.27265 2.27849 Alpha virt. eigenvalues -- 2.30173 2.31046 2.32987 2.50786 2.54204 Alpha virt. eigenvalues -- 2.60336 2.60506 2.77881 2.81312 2.86668 Alpha virt. eigenvalues -- 2.89633 4.17365 4.27000 4.28236 4.41910 Alpha virt. eigenvalues -- 4.42292 4.51027 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088487 0.566399 -0.046208 0.137708 -0.038448 -0.023396 2 C 0.566399 4.787454 0.566399 -0.038448 -0.052583 -0.038448 3 C -0.046208 0.566399 5.088487 -0.023396 -0.038448 0.137708 4 C 0.137708 -0.038448 -0.023396 5.088487 0.566399 -0.046208 5 C -0.038448 -0.052583 -0.038448 0.566399 4.787454 0.566399 6 C -0.023396 -0.038448 0.137708 -0.046208 0.566399 5.088487 7 H 0.362186 -0.028271 0.005820 -0.008746 0.001946 0.000596 8 H -0.054886 0.379952 -0.054886 -0.001137 -0.000377 -0.001137 9 H -0.001137 -0.000377 -0.001137 -0.054886 0.379952 -0.054886 10 H -0.000211 -0.007014 -0.020751 -0.009284 -0.033468 0.377060 11 H 0.000596 0.001946 -0.008746 0.005820 -0.028271 0.362186 12 H 0.377060 -0.033468 -0.009284 -0.020751 -0.007014 -0.000211 13 H 0.005820 -0.028271 0.362186 0.000596 0.001946 -0.008746 14 H -0.009284 -0.033468 0.377060 -0.000211 -0.007014 -0.020751 15 H -0.020751 -0.007014 -0.000211 0.377060 -0.033468 -0.009284 16 H -0.008746 0.001946 0.000596 0.362186 -0.028271 0.005820 7 8 9 10 11 12 1 C 0.362186 -0.054886 -0.001137 -0.000211 0.000596 0.377060 2 C -0.028271 0.379952 -0.000377 -0.007014 0.001946 -0.033468 3 C 0.005820 -0.054886 -0.001137 -0.020751 -0.008746 -0.009284 4 C -0.008746 -0.001137 -0.054886 -0.009284 0.005820 -0.020751 5 C 0.001946 -0.000377 0.379952 -0.033468 -0.028271 -0.007014 6 C 0.000596 -0.001137 -0.054886 0.377060 0.362186 -0.000211 7 H 0.574588 -0.007533 -0.000045 -0.000045 -0.000002 -0.042408 8 H -0.007533 0.617758 0.000027 0.001559 -0.000045 0.005996 9 H -0.000045 0.000027 0.617758 0.005996 -0.007533 0.001559 10 H -0.000045 0.001559 0.005996 0.571864 -0.042408 0.000081 11 H -0.000002 -0.000045 -0.007533 -0.042408 0.574588 -0.000045 12 H -0.042408 0.005996 0.001559 0.000081 -0.000045 0.571864 13 H -0.000231 -0.007533 -0.000045 -0.002031 -0.000782 -0.000097 14 H -0.000097 0.005996 0.001559 0.002272 -0.002031 0.005341 15 H -0.002031 0.001559 0.005996 0.005341 -0.000097 0.002272 16 H -0.000782 -0.000045 -0.007533 -0.000097 -0.000231 -0.002031 13 14 15 16 1 C 0.005820 -0.009284 -0.020751 -0.008746 2 C -0.028271 -0.033468 -0.007014 0.001946 3 C 0.362186 0.377060 -0.000211 0.000596 4 C 0.000596 -0.000211 0.377060 0.362186 5 C 0.001946 -0.007014 -0.033468 -0.028271 6 C -0.008746 -0.020751 -0.009284 0.005820 7 H -0.000231 -0.000097 -0.002031 -0.000782 8 H -0.007533 0.005996 0.001559 -0.000045 9 H -0.000045 0.001559 0.005996 -0.007533 10 H -0.002031 0.002272 0.005341 -0.000097 11 H -0.000782 -0.002031 -0.000097 -0.000231 12 H -0.000097 0.005341 0.002272 -0.002031 13 H 0.574588 -0.042408 -0.000045 -0.000002 14 H -0.042408 0.571864 0.000081 -0.000045 15 H -0.000045 0.000081 0.571864 -0.042408 16 H -0.000002 -0.000045 -0.042408 0.574588 Mulliken atomic charges: 1 1 C -0.335190 2 C -0.036733 3 C -0.335190 4 C -0.335190 5 C -0.036733 6 C -0.335190 7 H 0.145054 8 H 0.114734 9 H 0.114734 10 H 0.151136 11 H 0.145054 12 H 0.151136 13 H 0.145054 14 H 0.151136 15 H 0.151136 16 H 0.145054 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039000 2 C 0.078000 3 C -0.039000 4 C -0.039000 5 C 0.078000 6 C -0.039000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 567.3570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6959 YY= -42.6517 ZZ= -35.4636 XY= -0.0089 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2412 YY= -4.7146 ZZ= 2.4734 XY= -0.0089 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.4623 YYYY= -373.6387 ZZZZ= -312.3353 XXXY= -29.2430 XXXZ= 0.0000 YYYX= -32.9639 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.4902 XXZZ= -70.1365 YYZZ= -109.8913 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.2001 N-N= 2.317914916398D+02 E-N=-1.005976527224D+03 KE= 2.325109925057D+02 Symmetry AG KE= 7.508286741693D+01 Symmetry BG KE= 3.963642192940D+01 Symmetry AU KE= 4.169299673821D+01 Symmetry BU KE= 7.609870642115D+01 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 -0.002643418 -0.006474910 -0.001797676 2 6 0.001798122 0.009486111 0.000000000 3 6 -0.002643418 -0.006474910 0.001797676 4 6 0.002643418 0.006474910 -0.001797676 5 6 -0.001798122 -0.009486111 0.000000000 6 6 0.002643418 0.006474910 0.001797676 7 1 -0.003601936 0.002919978 -0.007994939 8 1 -0.010158927 0.000023774 0.000000000 9 1 0.010158927 -0.000023774 0.000000000 10 1 -0.009135860 -0.001711478 0.001136806 11 1 0.003601936 -0.002919978 0.007994939 12 1 0.009135860 0.001711478 -0.001136806 13 1 -0.003601936 0.002919978 0.007994939 14 1 0.009135860 0.001711478 0.001136806 15 1 -0.009135860 -0.001711478 -0.001136806 16 1 0.003601936 -0.002919978 -0.007994939 ------------------------------------------------------------------- Cartesian Forces: Max 0.010158927 RMS 0.005191824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012353534 RMS 0.003425935 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02267 0.02277 0.03140 0.03262 0.03730 Eigenvalues --- 0.04395 0.05188 0.05333 0.05432 0.05456 Eigenvalues --- 0.05675 0.06346 0.06666 0.07667 0.08275 Eigenvalues --- 0.10164 0.11191 0.11225 0.12454 0.14142 Eigenvalues --- 0.14475 0.14575 0.14712 0.15123 0.15286 Eigenvalues --- 0.15384 0.15467 0.18099 0.28665 0.28677 Eigenvalues --- 0.30988 0.31134 0.31426 0.32023 0.32543 Eigenvalues --- 0.33480 0.36506 0.36506 0.41408 0.44725 Eigenvalues --- 0.47377 0.47377 RFO step: Lambda=-3.91758829D-03 EMin= 2.26653154D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01390400 RMS(Int)= 0.00006771 Iteration 2 RMS(Cart)= 0.00002904 RMS(Int)= 0.00002235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002235 ClnCor: largest displacement from symmetrization is 2.63D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62608 0.01235 0.00000 0.02586 0.02586 2.65195 R2 3.81395 -0.00201 0.00000 0.00901 0.00899 3.82294 R3 2.03344 0.00664 0.00000 0.02261 0.02262 2.05606 R4 2.03004 0.00793 0.00000 0.02461 0.02463 2.05466 R5 4.51830 0.00101 0.00000 0.01664 0.01662 4.53492 R6 4.64096 0.00274 0.00000 0.03266 0.03268 4.67363 R7 2.62608 0.01235 0.00000 0.02586 0.02586 2.65195 R8 2.03298 0.01009 0.00000 0.02735 0.02735 2.06033 R9 3.81395 -0.00201 0.00000 0.00901 0.00899 3.82294 R10 4.51830 0.00101 0.00000 0.01664 0.01662 4.53492 R11 4.64096 0.00274 0.00000 0.03266 0.03268 4.67363 R12 2.03344 0.00664 0.00000 0.02261 0.02262 2.05606 R13 2.03004 0.00793 0.00000 0.02461 0.02463 2.05466 R14 2.62608 0.01235 0.00000 0.02586 0.02586 2.65195 R15 4.64096 0.00274 0.00000 0.03266 0.03268 4.67363 R16 4.51830 0.00101 0.00000 0.01664 0.01662 4.53492 R17 2.03004 0.00793 0.00000 0.02461 0.02463 2.05466 R18 2.03344 0.00664 0.00000 0.02261 0.02262 2.05606 R19 2.62608 0.01235 0.00000 0.02586 0.02586 2.65195 R20 2.03298 0.01009 0.00000 0.02735 0.02735 2.06033 R21 2.03004 0.00793 0.00000 0.02461 0.02463 2.05466 R22 2.03344 0.00664 0.00000 0.02261 0.02262 2.05606 R23 4.64096 0.00274 0.00000 0.03266 0.03268 4.67363 R24 4.51830 0.00101 0.00000 0.01664 0.01662 4.53492 A1 1.77835 0.00062 0.00000 0.00590 0.00588 1.78423 A2 2.07721 0.00100 0.00000 0.00370 0.00365 2.08086 A3 2.07356 -0.00009 0.00000 -0.00199 -0.00200 2.07157 A4 1.57949 -0.00019 0.00000 0.00588 0.00587 1.58537 A5 2.22323 0.00188 0.00000 0.00726 0.00721 2.23045 A6 1.98627 -0.00104 0.00000 -0.00764 -0.00763 1.97864 A7 1.49439 -0.00025 0.00000 0.00480 0.00477 1.49917 A8 1.51967 -0.00120 0.00000 0.00205 0.00201 1.52168 A9 2.14205 0.00098 0.00000 0.00117 0.00116 2.14321 A10 1.43708 -0.00105 0.00000 -0.00244 -0.00240 1.43467 A11 0.76115 0.00226 0.00000 0.00289 0.00285 0.76399 A12 2.10196 -0.00007 0.00000 0.00251 0.00246 2.10442 A13 2.06308 -0.00005 0.00000 -0.00369 -0.00372 2.05936 A14 2.06308 -0.00005 0.00000 -0.00369 -0.00372 2.05936 A15 1.77835 0.00062 0.00000 0.00590 0.00588 1.78423 A16 1.57949 -0.00019 0.00000 0.00588 0.00587 1.58537 A17 2.22323 0.00188 0.00000 0.00726 0.00721 2.23045 A18 2.07721 0.00100 0.00000 0.00370 0.00365 2.08086 A19 2.07356 -0.00009 0.00000 -0.00199 -0.00200 2.07157 A20 0.76115 0.00226 0.00000 0.00289 0.00285 0.76399 A21 1.49439 -0.00025 0.00000 0.00480 0.00477 1.49917 A22 2.14205 0.00098 0.00000 0.00117 0.00116 2.14321 A23 1.51967 -0.00120 0.00000 0.00205 0.00201 1.52168 A24 1.43708 -0.00105 0.00000 -0.00244 -0.00240 1.43467 A25 1.98627 -0.00104 0.00000 -0.00764 -0.00763 1.97864 A26 1.77835 0.00062 0.00000 0.00590 0.00588 1.78423 A27 2.22323 0.00188 0.00000 0.00726 0.00721 2.23045 A28 1.57949 -0.00019 0.00000 0.00588 0.00587 1.58537 A29 2.07356 -0.00009 0.00000 -0.00199 -0.00200 2.07157 A30 2.07721 0.00100 0.00000 0.00370 0.00365 2.08086 A31 0.76115 0.00226 0.00000 0.00289 0.00285 0.76399 A32 1.43708 -0.00105 0.00000 -0.00244 -0.00240 1.43467 A33 1.51967 -0.00120 0.00000 0.00205 0.00201 1.52168 A34 2.14205 0.00098 0.00000 0.00117 0.00116 2.14321 A35 1.49439 -0.00025 0.00000 0.00480 0.00477 1.49917 A36 1.98627 -0.00104 0.00000 -0.00764 -0.00763 1.97864 A37 2.10196 -0.00007 0.00000 0.00251 0.00246 2.10442 A38 2.06308 -0.00005 0.00000 -0.00369 -0.00372 2.05936 A39 2.06308 -0.00005 0.00000 -0.00369 -0.00372 2.05936 A40 1.77835 0.00062 0.00000 0.00590 0.00588 1.78423 A41 2.07356 -0.00009 0.00000 -0.00199 -0.00200 2.07157 A42 2.07721 0.00100 0.00000 0.00370 0.00365 2.08086 A43 2.22323 0.00188 0.00000 0.00726 0.00721 2.23045 A44 1.57949 -0.00019 0.00000 0.00588 0.00587 1.58537 A45 1.98627 -0.00104 0.00000 -0.00764 -0.00763 1.97864 A46 1.43708 -0.00105 0.00000 -0.00244 -0.00240 1.43467 A47 2.14205 0.00098 0.00000 0.00117 0.00116 2.14321 A48 1.51967 -0.00120 0.00000 0.00205 0.00201 1.52168 A49 1.49439 -0.00025 0.00000 0.00480 0.00477 1.49917 A50 0.76115 0.00226 0.00000 0.00289 0.00285 0.76399 D1 1.19398 -0.00118 0.00000 -0.01273 -0.01275 1.18123 D2 -1.59109 -0.00064 0.00000 0.00322 0.00321 -1.58788 D3 3.10329 0.00012 0.00000 0.00102 0.00102 3.10431 D4 0.31822 0.00066 0.00000 0.01698 0.01699 0.33521 D5 -0.62685 -0.00047 0.00000 -0.01230 -0.01230 -0.63915 D6 2.87126 0.00007 0.00000 0.00366 0.00366 2.87493 D7 1.61505 0.00056 0.00000 -0.00759 -0.00760 1.60745 D8 -1.17002 0.00110 0.00000 0.00837 0.00836 -1.16166 D9 1.17466 -0.00070 0.00000 -0.01228 -0.01228 1.16238 D10 -1.61041 -0.00016 0.00000 0.00368 0.00368 -1.60673 D11 -0.96020 0.00042 0.00000 0.00753 0.00756 -0.95264 D12 -1.19398 0.00118 0.00000 0.01273 0.01275 -1.18123 D13 -1.61505 -0.00056 0.00000 0.00759 0.00760 -1.60745 D14 -1.17466 0.00070 0.00000 0.01228 0.01228 -1.16238 D15 -3.10329 -0.00012 0.00000 -0.00102 -0.00102 -3.10431 D16 0.62685 0.00047 0.00000 0.01230 0.01230 0.63915 D17 1.59109 0.00064 0.00000 -0.00322 -0.00321 1.58788 D18 1.17002 -0.00110 0.00000 -0.00837 -0.00836 1.16166 D19 1.61041 0.00016 0.00000 -0.00368 -0.00368 1.60673 D20 -0.31822 -0.00066 0.00000 -0.01698 -0.01699 -0.33521 D21 -2.87126 -0.00007 0.00000 -0.00366 -0.00366 -2.87493 D22 0.96020 -0.00042 0.00000 -0.00753 -0.00756 0.95264 D23 1.19398 -0.00118 0.00000 -0.01273 -0.01275 1.18123 D24 -1.59109 -0.00064 0.00000 0.00322 0.00321 -1.58788 D25 1.17466 -0.00070 0.00000 -0.01228 -0.01228 1.16238 D26 -1.61041 -0.00016 0.00000 0.00368 0.00368 -1.60673 D27 1.61505 0.00056 0.00000 -0.00759 -0.00760 1.60745 D28 -1.17002 0.00110 0.00000 0.00837 0.00836 -1.16166 D29 -0.62685 -0.00047 0.00000 -0.01230 -0.01230 -0.63915 D30 2.87126 0.00007 0.00000 0.00366 0.00366 2.87493 D31 3.10329 0.00012 0.00000 0.00102 0.00102 3.10431 D32 0.31822 0.00066 0.00000 0.01698 0.01699 0.33521 D33 -1.19398 0.00118 0.00000 0.01273 0.01275 -1.18123 D34 0.62685 0.00047 0.00000 0.01230 0.01230 0.63915 D35 -3.10329 -0.00012 0.00000 -0.00102 -0.00102 -3.10431 D36 -1.17466 0.00070 0.00000 0.01228 0.01228 -1.16238 D37 -1.61505 -0.00056 0.00000 0.00759 0.00760 -1.60745 D38 1.59109 0.00064 0.00000 -0.00322 -0.00321 1.58788 D39 -2.87126 -0.00007 0.00000 -0.00366 -0.00366 -2.87493 D40 -0.31822 -0.00066 0.00000 -0.01698 -0.01699 -0.33521 D41 1.61041 0.00016 0.00000 -0.00368 -0.00368 1.60673 D42 1.17002 -0.00110 0.00000 -0.00837 -0.00836 1.16166 Item Value Threshold Converged? Maximum Force 0.012354 0.000450 NO RMS Force 0.003426 0.000300 NO Maximum Displacement 0.046011 0.001800 NO RMS Displacement 0.013899 0.001200 NO Predicted change in Energy=-1.995976D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002822 1.011503 -1.218839 2 6 0 -0.632503 1.307006 0.000000 3 6 0 -0.002822 1.011503 1.218839 4 6 0 0.002822 -1.011503 -1.218839 5 6 0 0.632503 -1.307006 0.000000 6 6 0 0.002822 -1.011503 1.218839 7 1 0 -0.525549 1.217720 -2.150512 8 1 0 -1.715996 1.428449 0.000000 9 1 0 1.715996 -1.428449 0.000000 10 1 0 -1.074982 -1.134177 1.292790 11 1 0 0.525549 -1.217720 2.150512 12 1 0 1.074982 1.134177 -1.292790 13 1 0 -0.525549 1.217720 2.150512 14 1 0 1.074982 1.134177 1.292790 15 1 0 -1.074982 -1.134177 -1.292790 16 1 0 0.525549 -1.217720 -2.150512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403349 0.000000 3 C 2.437679 1.403349 0.000000 4 C 2.023013 2.695308 3.167784 0.000000 5 C 2.695308 2.904014 2.695308 1.403349 0.000000 6 C 3.167784 2.695308 2.023013 2.437679 1.403349 7 H 1.088017 2.155020 3.415888 2.473180 3.512837 8 H 2.143450 1.090277 2.143450 3.223859 3.605296 9 H 3.223859 3.605296 3.223859 2.143450 1.090277 10 H 3.473003 2.797582 2.399778 2.735872 2.148647 11 H 4.074449 3.512837 2.473180 3.415888 2.155020 12 H 1.087281 2.148647 2.735872 2.399778 2.797582 13 H 3.415888 2.155020 1.088017 4.074449 3.512837 14 H 2.735872 2.148647 1.087281 3.473003 2.797582 15 H 2.399778 2.797582 3.473003 1.087281 2.148647 16 H 2.473180 3.512837 4.074449 1.088017 2.155020 6 7 8 9 10 6 C 0.000000 7 H 4.074449 0.000000 8 H 3.223859 2.467037 0.000000 9 H 2.143450 4.080616 4.465471 0.000000 10 H 1.087281 4.205903 2.940962 3.089896 0.000000 11 H 1.088017 5.053214 4.080616 2.467037 1.817791 12 H 3.473003 1.817791 3.089896 2.940962 4.056230 13 H 2.473180 4.301023 2.467037 4.080616 2.563002 14 H 2.399778 3.798027 3.089896 2.940962 3.125344 15 H 2.735872 2.563002 2.940962 3.089896 2.585580 16 H 3.415888 2.652578 4.080616 2.467037 3.798027 11 12 13 14 15 11 H 0.000000 12 H 4.205903 0.000000 13 H 2.652578 3.798027 0.000000 14 H 2.563002 2.585580 1.817791 0.000000 15 H 3.798027 3.125344 4.205903 4.056230 0.000000 16 H 4.301023 2.563002 5.053214 4.205903 1.817791 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.011506 1.218839 2 6 0 0.628854 1.308765 0.000000 3 6 0 0.000000 1.011506 -1.218839 4 6 0 0.000000 -1.011506 1.218839 5 6 0 -0.628854 -1.308765 0.000000 6 6 0 0.000000 -1.011506 -1.218839 7 1 0 0.522149 1.219181 2.150512 8 1 0 1.712003 1.433231 0.000000 9 1 0 -1.712003 -1.433231 0.000000 10 1 0 1.078143 -1.131173 -1.292790 11 1 0 -0.522149 -1.219181 -2.150512 12 1 0 -1.078143 1.131173 1.292790 13 1 0 0.522149 1.219181 -2.150512 14 1 0 -1.078143 1.131173 -1.292790 15 1 0 1.078143 -1.131173 1.292790 16 1 0 -0.522149 -1.219181 2.150512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4996309 3.9889601 2.4325652 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7617107992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AU) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (BG) (AU) (AG) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BU) (BG) (BG) (AG) (BG) (BU) (AG) (BU) (AU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758687. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556502412 A.U. after 10 cycles Convg = 0.5904D-08 -V/T = 2.0102 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 -0.001034879 -0.003315233 0.001437127 2 6 0.001502709 0.004807479 0.000000000 3 6 -0.001034879 -0.003315233 -0.001437127 4 6 0.001034879 0.003315233 0.001437127 5 6 -0.001502709 -0.004807479 0.000000000 6 6 0.001034879 0.003315233 -0.001437127 7 1 -0.000289656 0.001190717 -0.000249551 8 1 -0.000022530 -0.000833666 0.000000000 9 1 0.000022530 0.000833666 0.000000000 10 1 -0.000031946 -0.000983285 0.000075649 11 1 0.000289656 -0.001190717 0.000249551 12 1 0.000031946 0.000983285 -0.000075649 13 1 -0.000289656 0.001190717 0.000249551 14 1 0.000031946 0.000983285 0.000075649 15 1 -0.000031946 -0.000983285 -0.000075649 16 1 0.000289656 -0.001190717 -0.000249551 ------------------------------------------------------------------- Cartesian Forces: Max 0.004807479 RMS 0.001573144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000880798 RMS 0.000366887 Search for a local minimum. Step number 2 out of a maximum of 100 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= -2.02D-03 DEPred=-2.00D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 1.38D-01 DXNew= 5.0454D-01 4.1345D-01 Trust test= 1.01D+00 RLast= 1.38D-01 DXMaxT set to 4.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02259 0.02269 0.03142 0.03248 0.03522 Eigenvalues --- 0.04357 0.05145 0.05281 0.05313 0.05405 Eigenvalues --- 0.05655 0.06328 0.06631 0.07678 0.08179 Eigenvalues --- 0.10145 0.11085 0.11122 0.12507 0.14097 Eigenvalues --- 0.14367 0.14504 0.14681 0.15085 0.15260 Eigenvalues --- 0.15376 0.15562 0.18068 0.28689 0.28700 Eigenvalues --- 0.31004 0.31122 0.31289 0.32038 0.32550 Eigenvalues --- 0.33530 0.36506 0.36782 0.41519 0.44778 Eigenvalues --- 0.47377 0.50771 RFO step: Lambda=-2.36298466D-04 EMin= 2.25903857D-02 Quartic linear search produced a step of 0.04705. Iteration 1 RMS(Cart)= 0.00352533 RMS(Int)= 0.00002551 Iteration 2 RMS(Cart)= 0.00001649 RMS(Int)= 0.00001921 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001921 ClnCor: largest displacement from symmetrization is 2.34D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65195 -0.00088 0.00122 -0.00173 -0.00052 2.65143 R2 3.82294 -0.00031 0.00042 0.00059 0.00101 3.82395 R3 2.05606 0.00029 0.00106 0.00165 0.00272 2.05877 R4 2.05466 0.00014 0.00116 0.00068 0.00184 2.05650 R5 4.53492 0.00014 0.00078 0.00787 0.00865 4.54358 R6 4.67363 0.00047 0.00154 0.00909 0.01063 4.68426 R7 2.65195 -0.00088 0.00122 -0.00173 -0.00052 2.65143 R8 2.06033 -0.00008 0.00129 0.00001 0.00130 2.06162 R9 3.82294 -0.00031 0.00042 0.00059 0.00101 3.82395 R10 4.53492 0.00014 0.00078 0.00787 0.00865 4.54358 R11 4.67363 0.00047 0.00154 0.00909 0.01063 4.68426 R12 2.05606 0.00029 0.00106 0.00165 0.00272 2.05877 R13 2.05466 0.00014 0.00116 0.00068 0.00184 2.05650 R14 2.65195 -0.00088 0.00122 -0.00173 -0.00052 2.65143 R15 4.67363 0.00047 0.00154 0.00909 0.01063 4.68426 R16 4.53492 0.00014 0.00078 0.00787 0.00865 4.54358 R17 2.05466 0.00014 0.00116 0.00068 0.00184 2.05650 R18 2.05606 0.00029 0.00106 0.00165 0.00272 2.05877 R19 2.65195 -0.00088 0.00122 -0.00173 -0.00052 2.65143 R20 2.06033 -0.00008 0.00129 0.00001 0.00130 2.06162 R21 2.05466 0.00014 0.00116 0.00068 0.00184 2.05650 R22 2.05606 0.00029 0.00106 0.00165 0.00272 2.05877 R23 4.67363 0.00047 0.00154 0.00909 0.01063 4.68426 R24 4.53492 0.00014 0.00078 0.00787 0.00865 4.54358 A1 1.78423 0.00033 0.00028 0.00563 0.00591 1.79015 A2 2.08086 -0.00041 0.00017 -0.00382 -0.00368 2.07718 A3 2.07157 -0.00006 -0.00009 -0.00197 -0.00211 2.06946 A4 1.58537 0.00022 0.00028 0.00635 0.00664 1.59201 A5 2.23045 0.00032 0.00034 0.00463 0.00497 2.23541 A6 1.97864 -0.00003 -0.00036 -0.00239 -0.00279 1.97585 A7 1.49917 0.00032 0.00022 0.00394 0.00417 1.50333 A8 1.52168 0.00036 0.00009 0.00547 0.00556 1.52724 A9 2.14321 0.00022 0.00005 0.00292 0.00297 2.14619 A10 1.43467 0.00020 -0.00011 0.00348 0.00337 1.43805 A11 0.76399 0.00002 0.00013 -0.00167 -0.00154 0.76245 A12 2.10442 -0.00051 0.00012 -0.00307 -0.00302 2.10141 A13 2.05936 0.00015 -0.00017 -0.00125 -0.00147 2.05789 A14 2.05936 0.00015 -0.00017 -0.00125 -0.00147 2.05789 A15 1.78423 0.00033 0.00028 0.00563 0.00591 1.79015 A16 1.58537 0.00022 0.00028 0.00635 0.00664 1.59201 A17 2.23045 0.00032 0.00034 0.00463 0.00497 2.23541 A18 2.08086 -0.00041 0.00017 -0.00382 -0.00368 2.07718 A19 2.07157 -0.00006 -0.00009 -0.00197 -0.00211 2.06946 A20 0.76399 0.00002 0.00013 -0.00167 -0.00154 0.76245 A21 1.49917 0.00032 0.00022 0.00394 0.00417 1.50333 A22 2.14321 0.00022 0.00005 0.00292 0.00297 2.14619 A23 1.52168 0.00036 0.00009 0.00547 0.00556 1.52724 A24 1.43467 0.00020 -0.00011 0.00348 0.00337 1.43805 A25 1.97864 -0.00003 -0.00036 -0.00239 -0.00279 1.97585 A26 1.78423 0.00033 0.00028 0.00563 0.00591 1.79015 A27 2.23045 0.00032 0.00034 0.00463 0.00497 2.23541 A28 1.58537 0.00022 0.00028 0.00635 0.00664 1.59201 A29 2.07157 -0.00006 -0.00009 -0.00197 -0.00211 2.06946 A30 2.08086 -0.00041 0.00017 -0.00382 -0.00368 2.07718 A31 0.76399 0.00002 0.00013 -0.00167 -0.00154 0.76245 A32 1.43467 0.00020 -0.00011 0.00348 0.00337 1.43805 A33 1.52168 0.00036 0.00009 0.00547 0.00556 1.52724 A34 2.14321 0.00022 0.00005 0.00292 0.00297 2.14619 A35 1.49917 0.00032 0.00022 0.00394 0.00417 1.50333 A36 1.97864 -0.00003 -0.00036 -0.00239 -0.00279 1.97585 A37 2.10442 -0.00051 0.00012 -0.00307 -0.00302 2.10141 A38 2.05936 0.00015 -0.00017 -0.00125 -0.00147 2.05789 A39 2.05936 0.00015 -0.00017 -0.00125 -0.00147 2.05789 A40 1.78423 0.00033 0.00028 0.00563 0.00591 1.79015 A41 2.07157 -0.00006 -0.00009 -0.00197 -0.00211 2.06946 A42 2.08086 -0.00041 0.00017 -0.00382 -0.00368 2.07718 A43 2.23045 0.00032 0.00034 0.00463 0.00497 2.23541 A44 1.58537 0.00022 0.00028 0.00635 0.00664 1.59201 A45 1.97864 -0.00003 -0.00036 -0.00239 -0.00279 1.97585 A46 1.43467 0.00020 -0.00011 0.00348 0.00337 1.43805 A47 2.14321 0.00022 0.00005 0.00292 0.00297 2.14619 A48 1.52168 0.00036 0.00009 0.00547 0.00556 1.52724 A49 1.49917 0.00032 0.00022 0.00394 0.00417 1.50333 A50 0.76399 0.00002 0.00013 -0.00167 -0.00154 0.76245 D1 1.18123 -0.00042 -0.00060 -0.00970 -0.01029 1.17094 D2 -1.58788 0.00014 0.00015 0.00716 0.00731 -1.58057 D3 3.10431 0.00005 0.00005 -0.00193 -0.00190 3.10242 D4 0.33521 0.00062 0.00080 0.01492 0.01570 0.35091 D5 -0.63915 -0.00085 -0.00058 -0.01732 -0.01788 -0.65703 D6 2.87493 -0.00028 0.00017 -0.00046 -0.00028 2.87465 D7 1.60745 -0.00045 -0.00036 -0.01010 -0.01044 1.59700 D8 -1.16166 0.00011 0.00039 0.00676 0.00716 -1.15450 D9 1.16238 -0.00038 -0.00058 -0.01059 -0.01117 1.15121 D10 -1.60673 0.00019 0.00017 0.00626 0.00643 -1.60030 D11 -0.95264 -0.00028 0.00036 0.00133 0.00170 -0.95094 D12 -1.18123 0.00042 0.00060 0.00970 0.01029 -1.17094 D13 -1.60745 0.00045 0.00036 0.01010 0.01044 -1.59700 D14 -1.16238 0.00038 0.00058 0.01059 0.01117 -1.15121 D15 -3.10431 -0.00005 -0.00005 0.00193 0.00190 -3.10242 D16 0.63915 0.00085 0.00058 0.01732 0.01788 0.65703 D17 1.58788 -0.00014 -0.00015 -0.00716 -0.00731 1.58057 D18 1.16166 -0.00011 -0.00039 -0.00676 -0.00716 1.15450 D19 1.60673 -0.00019 -0.00017 -0.00626 -0.00643 1.60030 D20 -0.33521 -0.00062 -0.00080 -0.01492 -0.01570 -0.35091 D21 -2.87493 0.00028 -0.00017 0.00046 0.00028 -2.87465 D22 0.95264 0.00028 -0.00036 -0.00133 -0.00170 0.95094 D23 1.18123 -0.00042 -0.00060 -0.00970 -0.01029 1.17094 D24 -1.58788 0.00014 0.00015 0.00716 0.00731 -1.58057 D25 1.16238 -0.00038 -0.00058 -0.01059 -0.01117 1.15121 D26 -1.60673 0.00019 0.00017 0.00626 0.00643 -1.60030 D27 1.60745 -0.00045 -0.00036 -0.01010 -0.01044 1.59700 D28 -1.16166 0.00011 0.00039 0.00676 0.00716 -1.15450 D29 -0.63915 -0.00085 -0.00058 -0.01732 -0.01788 -0.65703 D30 2.87493 -0.00028 0.00017 -0.00046 -0.00028 2.87465 D31 3.10431 0.00005 0.00005 -0.00193 -0.00190 3.10242 D32 0.33521 0.00062 0.00080 0.01492 0.01570 0.35091 D33 -1.18123 0.00042 0.00060 0.00970 0.01029 -1.17094 D34 0.63915 0.00085 0.00058 0.01732 0.01788 0.65703 D35 -3.10431 -0.00005 -0.00005 0.00193 0.00190 -3.10242 D36 -1.16238 0.00038 0.00058 0.01059 0.01117 -1.15121 D37 -1.60745 0.00045 0.00036 0.01010 0.01044 -1.59700 D38 1.58788 -0.00014 -0.00015 -0.00716 -0.00731 1.58057 D39 -2.87493 0.00028 -0.00017 0.00046 0.00028 -2.87465 D40 -0.33521 -0.00062 -0.00080 -0.01492 -0.01570 -0.35091 D41 1.60673 -0.00019 -0.00017 -0.00626 -0.00643 1.60030 D42 1.16166 -0.00011 -0.00039 -0.00676 -0.00716 1.15450 Item Value Threshold Converged? Maximum Force 0.000881 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.014972 0.001800 NO RMS Displacement 0.003530 0.001200 NO Predicted change in Energy=-1.200087D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003457 1.011767 -1.217552 2 6 0 -0.631377 1.314929 0.000000 3 6 0 -0.003457 1.011767 1.217552 4 6 0 0.003457 -1.011767 -1.217552 5 6 0 0.631377 -1.314929 0.000000 6 6 0 0.003457 -1.011767 1.217552 7 1 0 -0.527159 1.223175 -2.149195 8 1 0 -1.716093 1.431529 0.000000 9 1 0 1.716093 -1.431529 0.000000 10 1 0 -1.074635 -1.139467 1.293114 11 1 0 0.527159 -1.223175 2.149195 12 1 0 1.074635 1.139467 -1.293114 13 1 0 -0.527159 1.223175 2.149195 14 1 0 1.074635 1.139467 1.293114 15 1 0 -1.074635 -1.139467 -1.293114 16 1 0 0.527159 -1.223175 -2.149195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403076 0.000000 3 C 2.435104 1.403076 0.000000 4 C 2.023546 2.701659 3.166144 0.000000 5 C 2.701659 2.917310 2.701659 1.403076 0.000000 6 C 3.166144 2.701659 2.023546 2.435104 1.403076 7 H 1.089457 2.153676 3.413787 2.478806 3.521820 8 H 2.142838 1.090964 2.142838 3.226296 3.612983 9 H 3.226296 3.612983 3.226296 2.142838 1.090964 10 H 3.475438 2.809391 2.404358 2.735331 2.147885 11 H 4.075722 3.521820 2.478806 3.413787 2.153676 12 H 1.088255 2.147885 2.735331 2.404358 2.809391 13 H 3.413787 2.153676 1.089457 4.075722 3.521820 14 H 2.735331 2.147885 1.088255 3.475438 2.809391 15 H 2.404358 2.809391 3.475438 1.088255 2.147885 16 H 2.478806 3.521820 4.075722 1.089457 2.153676 6 7 8 9 10 6 C 0.000000 7 H 4.075722 0.000000 8 H 3.226296 2.464958 0.000000 9 H 2.142838 4.086401 4.469564 0.000000 10 H 1.088255 4.210855 2.948497 3.089596 0.000000 11 H 1.089457 5.056914 4.086401 2.464958 1.818138 12 H 3.475438 1.818138 3.089596 2.948497 4.062201 13 H 2.478806 4.298391 2.464958 4.086401 2.571903 14 H 2.404358 3.797663 3.089596 2.948497 3.132555 15 H 2.735331 2.571903 2.948497 3.089596 2.586228 16 H 3.413787 2.663872 4.086401 2.464958 3.797663 11 12 13 14 15 11 H 0.000000 12 H 4.210855 0.000000 13 H 2.663872 3.797663 0.000000 14 H 2.571903 2.586228 1.818138 0.000000 15 H 3.797663 3.132555 4.210855 4.062201 0.000000 16 H 4.298391 2.571903 5.056914 4.210855 1.818138 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.011773 1.217552 2 6 0 0.626880 1.317078 0.000000 3 6 0 0.000000 1.011773 -1.217552 4 6 0 0.000000 -1.011773 1.217552 5 6 0 -0.626880 -1.317078 0.000000 6 6 0 0.000000 -1.011773 -1.217552 7 1 0 0.522976 1.224969 2.149195 8 1 0 1.711191 1.437385 0.000000 9 1 0 -1.711191 -1.437385 0.000000 10 1 0 1.078522 -1.135788 -1.293114 11 1 0 -0.522976 -1.224969 -2.149195 12 1 0 -1.078522 1.135788 1.293114 13 1 0 0.522976 1.224969 -2.149195 14 1 0 -1.078522 1.135788 -1.293114 15 1 0 1.078522 -1.135788 1.293114 16 1 0 -0.522976 -1.224969 2.149195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5083979 3.9696992 2.4268048 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6060838393 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AU) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (BG) (AG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BU) (BG) (BG) (AG) (BG) (BU) (AG) (BU) (AU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758687. SCF Done: E(RB3LYP) = -234.556677177 A.U. after 8 cycles Convg = 0.3127D-08 -V/T = 2.0102 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 -0.000458752 -0.002444340 -0.000313771 2 6 0.000525725 0.002372686 0.000000000 3 6 -0.000458752 -0.002444340 0.000313771 4 6 0.000458752 0.002444340 -0.000313771 5 6 -0.000525725 -0.002372686 0.000000000 6 6 0.000458752 0.002444340 0.000313771 7 1 0.000169602 0.000605219 0.000351352 8 1 0.000385269 -0.000528682 0.000000000 9 1 -0.000385269 0.000528682 0.000000000 10 1 0.000442677 -0.000461354 0.000002498 11 1 -0.000169602 -0.000605219 -0.000351352 12 1 -0.000442677 0.000461354 -0.000002498 13 1 0.000169602 0.000605219 -0.000351352 14 1 -0.000442677 0.000461354 0.000002498 15 1 0.000442677 -0.000461354 -0.000002498 16 1 -0.000169602 -0.000605219 0.000351352 ------------------------------------------------------------------- Cartesian Forces: Max 0.002444340 RMS 0.000929964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000456737 RMS 0.000209736 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.75D-04 DEPred=-1.20D-04 R= 1.46D+00 SS= 1.41D+00 RLast= 7.65D-02 DXNew= 6.9534D-01 2.2963D-01 Trust test= 1.46D+00 RLast= 7.65D-02 DXMaxT set to 4.13D-01 ITU= 1 1 0 Eigenvalues --- 0.01641 0.02273 0.02720 0.03143 0.03250 Eigenvalues --- 0.04255 0.05126 0.05161 0.05324 0.05401 Eigenvalues --- 0.05677 0.06344 0.06633 0.07521 0.07718 Eigenvalues --- 0.10104 0.11032 0.11068 0.12968 0.14061 Eigenvalues --- 0.14226 0.14423 0.15044 0.15076 0.15223 Eigenvalues --- 0.15365 0.15499 0.18078 0.28668 0.28679 Eigenvalues --- 0.30980 0.31115 0.32033 0.32446 0.32531 Eigenvalues --- 0.34356 0.36506 0.38314 0.41604 0.44779 Eigenvalues --- 0.47377 0.50836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.52049643D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.79944 -0.79944 Iteration 1 RMS(Cart)= 0.00351909 RMS(Int)= 0.00005004 Iteration 2 RMS(Cart)= 0.00002653 RMS(Int)= 0.00004315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004315 ClnCor: largest displacement from symmetrization is 5.56D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65143 -0.00004 -0.00041 0.00156 0.00115 2.65258 R2 3.82395 -0.00041 0.00081 -0.01031 -0.00950 3.81444 R3 2.05877 -0.00019 0.00217 -0.00107 0.00111 2.05989 R4 2.05650 -0.00029 0.00147 -0.00115 0.00034 2.05684 R5 4.54358 -0.00008 0.00692 -0.00506 0.00186 4.54544 R6 4.68426 -0.00001 0.00850 -0.00364 0.00486 4.68912 R7 2.65143 -0.00004 -0.00041 0.00156 0.00115 2.65258 R8 2.06162 -0.00044 0.00104 -0.00127 -0.00023 2.06140 R9 3.82395 -0.00041 0.00081 -0.01031 -0.00950 3.81444 R10 4.54358 -0.00008 0.00692 -0.00506 0.00186 4.54544 R11 4.68426 -0.00001 0.00850 -0.00364 0.00486 4.68912 R12 2.05877 -0.00019 0.00217 -0.00107 0.00111 2.05989 R13 2.05650 -0.00029 0.00147 -0.00115 0.00034 2.05684 R14 2.65143 -0.00004 -0.00041 0.00156 0.00115 2.65258 R15 4.68426 -0.00001 0.00850 -0.00364 0.00486 4.68912 R16 4.54358 -0.00008 0.00692 -0.00506 0.00186 4.54544 R17 2.05650 -0.00029 0.00147 -0.00115 0.00034 2.05684 R18 2.05877 -0.00019 0.00217 -0.00107 0.00111 2.05989 R19 2.65143 -0.00004 -0.00041 0.00156 0.00115 2.65258 R20 2.06162 -0.00044 0.00104 -0.00127 -0.00023 2.06140 R21 2.05650 -0.00029 0.00147 -0.00115 0.00034 2.05684 R22 2.05877 -0.00019 0.00217 -0.00107 0.00111 2.05989 R23 4.68426 -0.00001 0.00850 -0.00364 0.00486 4.68912 R24 4.54358 -0.00008 0.00692 -0.00506 0.00186 4.54544 A1 1.79015 0.00006 0.00473 0.00113 0.00586 1.79601 A2 2.07718 -0.00017 -0.00295 -0.00061 -0.00365 2.07353 A3 2.06946 -0.00010 -0.00169 -0.00151 -0.00328 2.06618 A4 1.59201 0.00014 0.00531 0.00250 0.00783 1.59983 A5 2.23541 -0.00001 0.00397 0.00083 0.00479 2.24020 A6 1.97585 -0.00008 -0.00223 -0.00243 -0.00477 1.97108 A7 1.50333 0.00025 0.00333 0.00256 0.00592 1.50925 A8 1.52724 0.00038 0.00445 0.00426 0.00871 1.53595 A9 2.14619 0.00017 0.00238 0.00264 0.00500 2.15118 A10 1.43805 0.00022 0.00270 0.00182 0.00455 1.44260 A11 0.76245 -0.00011 -0.00123 -0.00033 -0.00159 0.76086 A12 2.10141 0.00006 -0.00241 0.00285 0.00033 2.10173 A13 2.05789 -0.00007 -0.00118 -0.00249 -0.00377 2.05413 A14 2.05789 -0.00007 -0.00118 -0.00249 -0.00377 2.05413 A15 1.79015 0.00006 0.00473 0.00113 0.00586 1.79601 A16 1.59201 0.00014 0.00531 0.00250 0.00783 1.59983 A17 2.23541 -0.00001 0.00397 0.00083 0.00479 2.24020 A18 2.07718 -0.00017 -0.00295 -0.00061 -0.00365 2.07353 A19 2.06946 -0.00010 -0.00169 -0.00151 -0.00328 2.06618 A20 0.76245 -0.00011 -0.00123 -0.00033 -0.00159 0.76086 A21 1.50333 0.00025 0.00333 0.00256 0.00592 1.50925 A22 2.14619 0.00017 0.00238 0.00264 0.00500 2.15118 A23 1.52724 0.00038 0.00445 0.00426 0.00871 1.53595 A24 1.43805 0.00022 0.00270 0.00182 0.00455 1.44260 A25 1.97585 -0.00008 -0.00223 -0.00243 -0.00477 1.97108 A26 1.79015 0.00006 0.00473 0.00113 0.00586 1.79601 A27 2.23541 -0.00001 0.00397 0.00083 0.00479 2.24020 A28 1.59201 0.00014 0.00531 0.00250 0.00783 1.59983 A29 2.06946 -0.00010 -0.00169 -0.00151 -0.00328 2.06618 A30 2.07718 -0.00017 -0.00295 -0.00061 -0.00365 2.07353 A31 0.76245 -0.00011 -0.00123 -0.00033 -0.00159 0.76086 A32 1.43805 0.00022 0.00270 0.00182 0.00455 1.44260 A33 1.52724 0.00038 0.00445 0.00426 0.00871 1.53595 A34 2.14619 0.00017 0.00238 0.00264 0.00500 2.15118 A35 1.50333 0.00025 0.00333 0.00256 0.00592 1.50925 A36 1.97585 -0.00008 -0.00223 -0.00243 -0.00477 1.97108 A37 2.10141 0.00006 -0.00241 0.00285 0.00033 2.10173 A38 2.05789 -0.00007 -0.00118 -0.00249 -0.00377 2.05413 A39 2.05789 -0.00007 -0.00118 -0.00249 -0.00377 2.05413 A40 1.79015 0.00006 0.00473 0.00113 0.00586 1.79601 A41 2.06946 -0.00010 -0.00169 -0.00151 -0.00328 2.06618 A42 2.07718 -0.00017 -0.00295 -0.00061 -0.00365 2.07353 A43 2.23541 -0.00001 0.00397 0.00083 0.00479 2.24020 A44 1.59201 0.00014 0.00531 0.00250 0.00783 1.59983 A45 1.97585 -0.00008 -0.00223 -0.00243 -0.00477 1.97108 A46 1.43805 0.00022 0.00270 0.00182 0.00455 1.44260 A47 2.14619 0.00017 0.00238 0.00264 0.00500 2.15118 A48 1.52724 0.00038 0.00445 0.00426 0.00871 1.53595 A49 1.50333 0.00025 0.00333 0.00256 0.00592 1.50925 A50 0.76245 -0.00011 -0.00123 -0.00033 -0.00159 0.76086 D1 1.17094 -0.00015 -0.00823 -0.00365 -0.01187 1.15906 D2 -1.58057 0.00011 0.00584 0.00296 0.00880 -1.57177 D3 3.10242 0.00016 -0.00152 0.00154 -0.00001 3.10240 D4 0.35091 0.00043 0.01255 0.00815 0.02066 0.37157 D5 -0.65703 -0.00046 -0.01429 -0.00712 -0.02138 -0.67841 D6 2.87465 -0.00019 -0.00022 -0.00051 -0.00071 2.87394 D7 1.59700 -0.00020 -0.00835 -0.00278 -0.01112 1.58588 D8 -1.15450 0.00007 0.00572 0.00383 0.00955 -1.14495 D9 1.15121 -0.00024 -0.00893 -0.00522 -0.01415 1.13706 D10 -1.60030 0.00002 0.00514 0.00139 0.00653 -1.59377 D11 -0.95094 0.00012 0.00136 0.00415 0.00553 -0.94542 D12 -1.17094 0.00015 0.00823 0.00365 0.01187 -1.15906 D13 -1.59700 0.00020 0.00835 0.00278 0.01112 -1.58588 D14 -1.15121 0.00024 0.00893 0.00522 0.01415 -1.13706 D15 -3.10242 -0.00016 0.00152 -0.00154 0.00001 -3.10240 D16 0.65703 0.00046 0.01429 0.00712 0.02138 0.67841 D17 1.58057 -0.00011 -0.00584 -0.00296 -0.00880 1.57177 D18 1.15450 -0.00007 -0.00572 -0.00383 -0.00955 1.14495 D19 1.60030 -0.00002 -0.00514 -0.00139 -0.00653 1.59377 D20 -0.35091 -0.00043 -0.01255 -0.00815 -0.02066 -0.37157 D21 -2.87465 0.00019 0.00022 0.00051 0.00071 -2.87394 D22 0.95094 -0.00012 -0.00136 -0.00415 -0.00553 0.94542 D23 1.17094 -0.00015 -0.00823 -0.00365 -0.01187 1.15906 D24 -1.58057 0.00011 0.00584 0.00296 0.00880 -1.57177 D25 1.15121 -0.00024 -0.00893 -0.00522 -0.01415 1.13706 D26 -1.60030 0.00002 0.00514 0.00139 0.00653 -1.59377 D27 1.59700 -0.00020 -0.00835 -0.00278 -0.01112 1.58588 D28 -1.15450 0.00007 0.00572 0.00383 0.00955 -1.14495 D29 -0.65703 -0.00046 -0.01429 -0.00712 -0.02138 -0.67841 D30 2.87465 -0.00019 -0.00022 -0.00051 -0.00071 2.87394 D31 3.10242 0.00016 -0.00152 0.00154 -0.00001 3.10240 D32 0.35091 0.00043 0.01255 0.00815 0.02066 0.37157 D33 -1.17094 0.00015 0.00823 0.00365 0.01187 -1.15906 D34 0.65703 0.00046 0.01429 0.00712 0.02138 0.67841 D35 -3.10242 -0.00016 0.00152 -0.00154 0.00001 -3.10240 D36 -1.15121 0.00024 0.00893 0.00522 0.01415 -1.13706 D37 -1.59700 0.00020 0.00835 0.00278 0.01112 -1.58588 D38 1.58057 -0.00011 -0.00584 -0.00296 -0.00880 1.57177 D39 -2.87465 0.00019 0.00022 0.00051 0.00071 -2.87394 D40 -0.35091 -0.00043 -0.01255 -0.00815 -0.02066 -0.37157 D41 1.60030 -0.00002 -0.00514 -0.00139 -0.00653 1.59377 D42 1.15450 -0.00007 -0.00572 -0.00383 -0.00955 1.14495 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.010739 0.001800 NO RMS Displacement 0.003522 0.001200 NO Predicted change in Energy=-7.862079D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003843 1.009251 -1.218194 2 6 0 -0.627990 1.320341 0.000000 3 6 0 -0.003843 1.009251 1.218194 4 6 0 0.003843 -1.009251 -1.218194 5 6 0 0.627990 -1.320341 0.000000 6 6 0 0.003843 -1.009251 1.218194 7 1 0 -0.528341 1.228858 -2.148180 8 1 0 -1.713274 1.430334 0.000000 9 1 0 1.713274 -1.430334 0.000000 10 1 0 -1.073377 -1.143789 1.296826 11 1 0 0.528341 -1.228858 2.148180 12 1 0 1.073377 1.143789 -1.296826 13 1 0 -0.528341 1.228858 2.148180 14 1 0 1.073377 1.143789 1.296826 15 1 0 -1.073377 -1.143789 -1.296826 16 1 0 0.528341 -1.228858 -2.148180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403685 0.000000 3 C 2.436388 1.403685 0.000000 4 C 2.018517 2.703740 3.163922 0.000000 5 C 2.703740 2.924155 2.703740 1.403685 0.000000 6 C 3.163922 2.703740 2.018517 2.436388 1.403685 7 H 1.090046 2.152435 3.414060 2.481376 3.528484 8 H 2.140902 1.090844 2.140902 3.222431 3.612164 9 H 3.222431 3.612164 3.222431 2.140902 1.090844 10 H 3.479197 2.819940 2.405342 2.739312 2.146527 11 H 4.077356 3.528484 2.481376 3.414060 2.152435 12 H 1.088433 2.146527 2.739312 2.405342 2.819940 13 H 3.414060 2.152435 1.090046 4.077356 3.528484 14 H 2.739312 2.146527 1.088433 3.479197 2.819940 15 H 2.405342 2.819940 3.479197 1.088433 2.146527 16 H 2.481376 3.528484 4.077356 1.090046 2.152435 6 7 8 9 10 6 C 0.000000 7 H 4.077356 0.000000 8 H 3.222431 2.461572 0.000000 9 H 2.140902 4.087887 4.463704 0.000000 10 H 1.088433 4.218363 2.952513 3.086955 0.000000 11 H 1.090046 5.061192 4.087887 2.461572 1.815914 12 H 3.479197 1.815914 3.086955 2.952513 4.070454 13 H 2.481376 4.296361 2.461572 4.087887 2.579016 14 H 2.405342 3.800106 3.086955 2.952513 3.137127 15 H 2.739312 2.579016 2.952513 3.086955 2.593652 16 H 3.414060 2.675247 4.087887 2.461572 3.800106 11 12 13 14 15 11 H 0.000000 12 H 4.218363 0.000000 13 H 2.675247 3.800106 0.000000 14 H 2.579016 2.593652 1.815914 0.000000 15 H 3.800106 3.137127 4.218363 4.070454 0.000000 16 H 4.296361 2.579016 5.061192 4.218363 1.815914 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.009259 1.218194 2 6 0 0.622958 1.322722 0.000000 3 6 0 0.000000 1.009259 -1.218194 4 6 0 0.000000 -1.009259 1.218194 5 6 0 -0.622958 -1.322722 0.000000 6 6 0 0.000000 -1.009259 -1.218194 7 1 0 0.523659 1.230861 2.148180 8 1 0 1.707816 1.436847 0.000000 9 1 0 -1.707816 -1.436847 0.000000 10 1 0 1.077724 -1.139693 -1.296826 11 1 0 -0.523659 -1.230861 -2.148180 12 1 0 -1.077724 1.139693 1.296826 13 1 0 0.523659 1.230861 -2.148180 14 1 0 -1.077724 1.139693 -1.296826 15 1 0 1.077724 -1.139693 1.296826 16 1 0 -0.523659 -1.230861 2.148180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5086380 3.9678380 2.4237994 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5539663215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AU) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (BG) (AG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BU) (BG) (BG) (AG) (BG) (BU) (AG) (BU) (AU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758687. SCF Done: E(RB3LYP) = -234.556775360 A.U. after 8 cycles Convg = 0.3336D-08 -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 0.000119240 -0.001553265 -0.000734121 2 6 -0.000379718 0.000214278 0.000000000 3 6 0.000119240 -0.001553265 0.000734121 4 6 -0.000119240 0.001553265 -0.000734121 5 6 0.000379718 -0.000214278 0.000000000 6 6 -0.000119240 0.001553265 0.000734121 7 1 0.000153889 0.000036834 0.000531028 8 1 0.000200660 -0.000027968 0.000000000 9 1 -0.000200660 0.000027968 0.000000000 10 1 0.000279000 0.000032175 -0.000060901 11 1 -0.000153889 -0.000036834 -0.000531028 12 1 -0.000279000 -0.000032175 0.000060901 13 1 0.000153889 0.000036834 -0.000531028 14 1 -0.000279000 -0.000032175 -0.000060901 15 1 0.000279000 0.000032175 0.000060901 16 1 -0.000153889 -0.000036834 0.000531028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001553265 RMS 0.000537817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000467639 RMS 0.000151348 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.82D-05 DEPred=-7.86D-05 R= 1.25D+00 SS= 1.41D+00 RLast= 8.92D-02 DXNew= 6.9534D-01 2.6759D-01 Trust test= 1.25D+00 RLast= 8.92D-02 DXMaxT set to 4.13D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01291 0.02277 0.02604 0.03142 0.03246 Eigenvalues --- 0.04709 0.05106 0.05329 0.05342 0.05393 Eigenvalues --- 0.05707 0.06374 0.06646 0.07299 0.07773 Eigenvalues --- 0.10083 0.10976 0.11012 0.13170 0.14012 Eigenvalues --- 0.14084 0.14338 0.15000 0.15102 0.15186 Eigenvalues --- 0.15355 0.15505 0.18095 0.28611 0.28622 Eigenvalues --- 0.30929 0.31088 0.32000 0.32108 0.32486 Eigenvalues --- 0.33516 0.36506 0.36761 0.41670 0.44794 Eigenvalues --- 0.47377 0.52244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.68784438D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60630 -0.91368 0.30738 Iteration 1 RMS(Cart)= 0.00195091 RMS(Int)= 0.00001247 Iteration 2 RMS(Cart)= 0.00000810 RMS(Int)= 0.00000985 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000985 ClnCor: largest displacement from symmetrization is 6.21D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65258 0.00018 0.00086 0.00013 0.00098 2.65357 R2 3.81444 -0.00047 -0.00607 -0.00983 -0.01590 3.79855 R3 2.05989 -0.00028 -0.00016 -0.00035 -0.00050 2.05939 R4 2.05684 -0.00015 -0.00036 0.00029 -0.00006 2.05678 R5 4.54544 -0.00026 -0.00153 -0.00678 -0.00832 4.53712 R6 4.68912 -0.00031 -0.00032 -0.00566 -0.00599 4.68313 R7 2.65258 0.00018 0.00086 0.00013 0.00098 2.65357 R8 2.06140 -0.00021 -0.00054 0.00037 -0.00017 2.06123 R9 3.81444 -0.00047 -0.00607 -0.00983 -0.01590 3.79855 R10 4.54544 -0.00026 -0.00153 -0.00678 -0.00832 4.53712 R11 4.68912 -0.00031 -0.00032 -0.00566 -0.00599 4.68313 R12 2.05989 -0.00028 -0.00016 -0.00035 -0.00050 2.05939 R13 2.05684 -0.00015 -0.00036 0.00029 -0.00006 2.05678 R14 2.65258 0.00018 0.00086 0.00013 0.00098 2.65357 R15 4.68912 -0.00031 -0.00032 -0.00566 -0.00599 4.68313 R16 4.54544 -0.00026 -0.00153 -0.00678 -0.00832 4.53712 R17 2.05684 -0.00015 -0.00036 0.00029 -0.00006 2.05678 R18 2.05989 -0.00028 -0.00016 -0.00035 -0.00050 2.05939 R19 2.65258 0.00018 0.00086 0.00013 0.00098 2.65357 R20 2.06140 -0.00021 -0.00054 0.00037 -0.00017 2.06123 R21 2.05684 -0.00015 -0.00036 0.00029 -0.00006 2.05678 R22 2.05989 -0.00028 -0.00016 -0.00035 -0.00050 2.05939 R23 4.68912 -0.00031 -0.00032 -0.00566 -0.00599 4.68313 R24 4.54544 -0.00026 -0.00153 -0.00678 -0.00832 4.53712 A1 1.79601 -0.00002 0.00174 0.00104 0.00277 1.79878 A2 2.07353 -0.00017 -0.00108 -0.00213 -0.00323 2.07029 A3 2.06618 -0.00004 -0.00134 -0.00010 -0.00145 2.06473 A4 1.59983 -0.00001 0.00270 0.00050 0.00319 1.60303 A5 2.24020 -0.00008 0.00138 0.00132 0.00268 2.24288 A6 1.97108 0.00004 -0.00203 -0.00026 -0.00232 1.96875 A7 1.50925 0.00012 0.00231 0.00121 0.00353 1.51278 A8 1.53595 0.00028 0.00357 0.00226 0.00583 1.54178 A9 2.15118 0.00012 0.00212 0.00180 0.00391 2.15509 A10 1.44260 0.00011 0.00172 0.00056 0.00229 1.44489 A11 0.76086 -0.00002 -0.00049 0.00099 0.00049 0.76136 A12 2.10173 0.00003 0.00112 -0.00158 -0.00046 2.10128 A13 2.05413 -0.00001 -0.00183 0.00047 -0.00136 2.05277 A14 2.05413 -0.00001 -0.00183 0.00047 -0.00136 2.05277 A15 1.79601 -0.00002 0.00174 0.00104 0.00277 1.79878 A16 1.59983 -0.00001 0.00270 0.00050 0.00319 1.60303 A17 2.24020 -0.00008 0.00138 0.00132 0.00268 2.24288 A18 2.07353 -0.00017 -0.00108 -0.00213 -0.00323 2.07029 A19 2.06618 -0.00004 -0.00134 -0.00010 -0.00145 2.06473 A20 0.76086 -0.00002 -0.00049 0.00099 0.00049 0.76136 A21 1.50925 0.00012 0.00231 0.00121 0.00353 1.51278 A22 2.15118 0.00012 0.00212 0.00180 0.00391 2.15509 A23 1.53595 0.00028 0.00357 0.00226 0.00583 1.54178 A24 1.44260 0.00011 0.00172 0.00056 0.00229 1.44489 A25 1.97108 0.00004 -0.00203 -0.00026 -0.00232 1.96875 A26 1.79601 -0.00002 0.00174 0.00104 0.00277 1.79878 A27 2.24020 -0.00008 0.00138 0.00132 0.00268 2.24288 A28 1.59983 -0.00001 0.00270 0.00050 0.00319 1.60303 A29 2.06618 -0.00004 -0.00134 -0.00010 -0.00145 2.06473 A30 2.07353 -0.00017 -0.00108 -0.00213 -0.00323 2.07029 A31 0.76086 -0.00002 -0.00049 0.00099 0.00049 0.76136 A32 1.44260 0.00011 0.00172 0.00056 0.00229 1.44489 A33 1.53595 0.00028 0.00357 0.00226 0.00583 1.54178 A34 2.15118 0.00012 0.00212 0.00180 0.00391 2.15509 A35 1.50925 0.00012 0.00231 0.00121 0.00353 1.51278 A36 1.97108 0.00004 -0.00203 -0.00026 -0.00232 1.96875 A37 2.10173 0.00003 0.00112 -0.00158 -0.00046 2.10128 A38 2.05413 -0.00001 -0.00183 0.00047 -0.00136 2.05277 A39 2.05413 -0.00001 -0.00183 0.00047 -0.00136 2.05277 A40 1.79601 -0.00002 0.00174 0.00104 0.00277 1.79878 A41 2.06618 -0.00004 -0.00134 -0.00010 -0.00145 2.06473 A42 2.07353 -0.00017 -0.00108 -0.00213 -0.00323 2.07029 A43 2.24020 -0.00008 0.00138 0.00132 0.00268 2.24288 A44 1.59983 -0.00001 0.00270 0.00050 0.00319 1.60303 A45 1.97108 0.00004 -0.00203 -0.00026 -0.00232 1.96875 A46 1.44260 0.00011 0.00172 0.00056 0.00229 1.44489 A47 2.15118 0.00012 0.00212 0.00180 0.00391 2.15509 A48 1.53595 0.00028 0.00357 0.00226 0.00583 1.54178 A49 1.50925 0.00012 0.00231 0.00121 0.00353 1.51278 A50 0.76086 -0.00002 -0.00049 0.00099 0.00049 0.76136 D1 1.15906 0.00003 -0.00404 -0.00129 -0.00533 1.15373 D2 -1.57177 0.00002 0.00309 0.00027 0.00335 -1.56842 D3 3.10240 0.00015 0.00057 0.00101 0.00157 3.10397 D4 0.37157 0.00014 0.00770 0.00256 0.01025 0.38182 D5 -0.67841 -0.00011 -0.00747 -0.00319 -0.01065 -0.68906 D6 2.87394 -0.00012 -0.00034 -0.00163 -0.00196 2.87198 D7 1.58588 0.00002 -0.00353 -0.00065 -0.00420 1.58169 D8 -1.14495 0.00001 0.00359 0.00090 0.00449 -1.14046 D9 1.13706 -0.00004 -0.00514 -0.00146 -0.00660 1.13046 D10 -1.59377 -0.00005 0.00198 0.00010 0.00208 -1.59169 D11 -0.94542 0.00001 0.00283 -0.00083 0.00199 -0.94343 D12 -1.15906 -0.00003 0.00404 0.00129 0.00533 -1.15373 D13 -1.58588 -0.00002 0.00353 0.00065 0.00420 -1.58169 D14 -1.13706 0.00004 0.00514 0.00146 0.00660 -1.13046 D15 -3.10240 -0.00015 -0.00057 -0.00101 -0.00157 -3.10397 D16 0.67841 0.00011 0.00747 0.00319 0.01065 0.68906 D17 1.57177 -0.00002 -0.00309 -0.00027 -0.00335 1.56842 D18 1.14495 -0.00001 -0.00359 -0.00090 -0.00449 1.14046 D19 1.59377 0.00005 -0.00198 -0.00010 -0.00208 1.59169 D20 -0.37157 -0.00014 -0.00770 -0.00256 -0.01025 -0.38182 D21 -2.87394 0.00012 0.00034 0.00163 0.00196 -2.87198 D22 0.94542 -0.00001 -0.00283 0.00083 -0.00199 0.94343 D23 1.15906 0.00003 -0.00404 -0.00129 -0.00533 1.15373 D24 -1.57177 0.00002 0.00309 0.00027 0.00335 -1.56842 D25 1.13706 -0.00004 -0.00514 -0.00146 -0.00660 1.13046 D26 -1.59377 -0.00005 0.00198 0.00010 0.00208 -1.59169 D27 1.58588 0.00002 -0.00353 -0.00065 -0.00420 1.58169 D28 -1.14495 0.00001 0.00359 0.00090 0.00449 -1.14046 D29 -0.67841 -0.00011 -0.00747 -0.00319 -0.01065 -0.68906 D30 2.87394 -0.00012 -0.00034 -0.00163 -0.00196 2.87198 D31 3.10240 0.00015 0.00057 0.00101 0.00157 3.10397 D32 0.37157 0.00014 0.00770 0.00256 0.01025 0.38182 D33 -1.15906 -0.00003 0.00404 0.00129 0.00533 -1.15373 D34 0.67841 0.00011 0.00747 0.00319 0.01065 0.68906 D35 -3.10240 -0.00015 -0.00057 -0.00101 -0.00157 -3.10397 D36 -1.13706 0.00004 0.00514 0.00146 0.00660 -1.13046 D37 -1.58588 -0.00002 0.00353 0.00065 0.00420 -1.58169 D38 1.57177 -0.00002 -0.00309 -0.00027 -0.00335 1.56842 D39 -2.87394 0.00012 0.00034 0.00163 0.00196 -2.87198 D40 -0.37157 -0.00014 -0.00770 -0.00256 -0.01025 -0.38182 D41 1.59377 0.00005 -0.00198 -0.00010 -0.00208 1.59169 D42 1.14495 -0.00001 -0.00359 -0.00090 -0.00449 1.14046 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.007948 0.001800 NO RMS Displacement 0.001952 0.001200 NO Predicted change in Energy=-2.282353D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003791 1.005045 -1.218487 2 6 0 -0.626563 1.320069 0.000000 3 6 0 -0.003791 1.005045 1.218487 4 6 0 0.003791 -1.005045 -1.218487 5 6 0 0.626563 -1.320069 0.000000 6 6 0 0.003791 -1.005045 1.218487 7 1 0 -0.528740 1.230261 -2.146564 8 1 0 -1.711963 1.428006 0.000000 9 1 0 1.711963 -1.428006 0.000000 10 1 0 -1.072817 -1.143274 1.298619 11 1 0 0.528740 -1.230261 2.146564 12 1 0 1.072817 1.143274 -1.298619 13 1 0 -0.528740 1.230261 2.146564 14 1 0 1.072817 1.143274 1.298619 15 1 0 -1.072817 -1.143274 -1.298619 16 1 0 0.528740 -1.230261 -2.146564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404206 0.000000 3 C 2.436974 1.404206 0.000000 4 C 2.010105 2.699669 3.159013 0.000000 5 C 2.699669 2.922439 2.699669 1.404206 0.000000 6 C 3.159013 2.699669 2.010105 2.436974 1.404206 7 H 1.089780 2.150668 3.413189 2.478207 3.527980 8 H 2.140435 1.090754 2.140435 3.216872 3.608410 9 H 3.216872 3.608410 3.216872 2.140435 1.090754 10 H 3.477631 2.820215 2.400941 2.741171 2.146058 11 H 4.074770 3.527980 2.478207 3.413189 2.150668 12 H 1.088400 2.146058 2.741171 2.400941 2.820215 13 H 3.413189 2.150668 1.089780 4.074770 3.527980 14 H 2.741171 2.146058 1.088400 3.477631 2.820215 15 H 2.400941 2.820215 3.477631 1.088400 2.146058 16 H 2.478207 3.527980 4.074770 1.089780 2.150668 6 7 8 9 10 6 C 0.000000 7 H 4.074770 0.000000 8 H 3.216872 2.459036 0.000000 9 H 2.140435 4.085936 4.458709 0.000000 10 H 1.088400 4.218883 2.950662 3.085853 0.000000 11 H 1.089780 5.059978 4.085936 2.459036 1.814266 12 H 3.477631 1.814266 3.085853 2.950662 4.071572 13 H 2.478207 4.293128 2.459036 4.085936 2.578507 14 H 2.400941 3.800242 3.085853 2.950662 3.135610 15 H 2.741171 2.578507 2.950662 3.085853 2.597239 16 H 3.413189 2.678139 4.085936 2.459036 3.800242 11 12 13 14 15 11 H 0.000000 12 H 4.218883 0.000000 13 H 2.678139 3.800242 0.000000 14 H 2.578507 2.597239 1.814266 0.000000 15 H 3.800242 3.135610 4.218883 4.071572 0.000000 16 H 4.293128 2.578507 5.059978 4.218883 1.814266 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.005052 1.218487 2 6 0 0.621580 1.322423 0.000000 3 6 0 0.000000 1.005052 -1.218487 4 6 0 0.000000 -1.005052 1.218487 5 6 0 -0.621580 -1.322423 0.000000 6 6 0 0.000000 -1.005052 -1.218487 7 1 0 0.524096 1.232246 2.146564 8 1 0 1.706565 1.434453 0.000000 9 1 0 -1.706565 -1.434453 0.000000 10 1 0 1.077122 -1.139220 -1.298619 11 1 0 -0.524096 -1.232246 -2.146564 12 1 0 -1.077122 1.139220 1.298619 13 1 0 0.524096 1.232246 -2.146564 14 1 0 -1.077122 1.139220 -1.298619 15 1 0 1.077122 -1.139220 1.298619 16 1 0 -0.524096 -1.232246 2.146564 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5097001 3.9829523 2.4285385 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7140283045 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AG) (AU) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BU) (BG) (BG) (AG) (BG) (BU) (AG) (BU) (AU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758687. SCF Done: E(RB3LYP) = -234.556820938 A.U. after 8 cycles Convg = 0.2682D-08 -V/T = 2.0102 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 0.000329646 -0.001135302 -0.000593758 2 6 -0.000597102 -0.000238772 0.000000000 3 6 0.000329646 -0.001135302 0.000593758 4 6 -0.000329646 0.001135302 -0.000593758 5 6 0.000597102 0.000238772 0.000000000 6 6 -0.000329646 0.001135302 0.000593758 7 1 0.000020179 -0.000187237 0.000220856 8 1 0.000115880 0.000161018 0.000000000 9 1 -0.000115880 -0.000161018 0.000000000 10 1 0.000136424 0.000120326 -0.000088177 11 1 -0.000020179 0.000187237 -0.000220856 12 1 -0.000136424 -0.000120326 0.000088177 13 1 0.000020179 -0.000187237 -0.000220856 14 1 -0.000136424 -0.000120326 -0.000088177 15 1 0.000136424 0.000120326 0.000088177 16 1 -0.000020179 0.000187237 0.000220856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135302 RMS 0.000418498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000427844 RMS 0.000124787 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.56D-05 DEPred=-2.28D-05 R= 2.00D+00 SS= 1.41D+00 RLast= 5.28D-02 DXNew= 6.9534D-01 1.5841D-01 Trust test= 2.00D+00 RLast= 5.28D-02 DXMaxT set to 4.13D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00697 0.02279 0.02441 0.03142 0.03242 Eigenvalues --- 0.04304 0.05095 0.05356 0.05394 0.05604 Eigenvalues --- 0.05728 0.06397 0.06659 0.06674 0.07808 Eigenvalues --- 0.10076 0.10943 0.10980 0.12919 0.13971 Eigenvalues --- 0.14038 0.14302 0.14831 0.14977 0.15168 Eigenvalues --- 0.15348 0.15472 0.18104 0.28556 0.28567 Eigenvalues --- 0.30880 0.31056 0.31963 0.32047 0.32443 Eigenvalues --- 0.33591 0.36506 0.36781 0.41690 0.44793 Eigenvalues --- 0.47377 0.54886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.98390455D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.51165 -3.09719 0.57205 0.01350 Iteration 1 RMS(Cart)= 0.00477921 RMS(Int)= 0.00003176 Iteration 2 RMS(Cart)= 0.00002650 RMS(Int)= 0.00001812 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001812 ClnCor: largest displacement from symmetrization is 1.97D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65357 0.00034 0.00181 0.00127 0.00307 2.65664 R2 3.79855 -0.00043 -0.03438 -0.00855 -0.04291 3.75564 R3 2.05939 -0.00004 -0.00195 0.00152 -0.00043 2.05896 R4 2.05678 -0.00004 -0.00038 0.00018 -0.00021 2.05657 R5 4.53712 -0.00026 -0.02209 -0.00534 -0.02744 4.50968 R6 4.68313 -0.00031 -0.01803 -0.00631 -0.02434 4.65879 R7 2.65357 0.00034 0.00181 0.00127 0.00307 2.65664 R8 2.06123 -0.00010 -0.00031 -0.00012 -0.00043 2.06079 R9 3.79855 -0.00043 -0.03438 -0.00855 -0.04291 3.75564 R10 4.53712 -0.00026 -0.02209 -0.00534 -0.02744 4.50968 R11 4.68313 -0.00031 -0.01803 -0.00631 -0.02434 4.65879 R12 2.05939 -0.00004 -0.00195 0.00152 -0.00043 2.05896 R13 2.05678 -0.00004 -0.00038 0.00018 -0.00021 2.05657 R14 2.65357 0.00034 0.00181 0.00127 0.00307 2.65664 R15 4.68313 -0.00031 -0.01803 -0.00631 -0.02434 4.65879 R16 4.53712 -0.00026 -0.02209 -0.00534 -0.02744 4.50968 R17 2.05678 -0.00004 -0.00038 0.00018 -0.00021 2.05657 R18 2.05939 -0.00004 -0.00195 0.00152 -0.00043 2.05896 R19 2.65357 0.00034 0.00181 0.00127 0.00307 2.65664 R20 2.06123 -0.00010 -0.00031 -0.00012 -0.00043 2.06079 R21 2.05678 -0.00004 -0.00038 0.00018 -0.00021 2.05657 R22 2.05939 -0.00004 -0.00195 0.00152 -0.00043 2.05896 R23 4.68313 -0.00031 -0.01803 -0.00631 -0.02434 4.65879 R24 4.53712 -0.00026 -0.02209 -0.00534 -0.02744 4.50968 A1 1.79878 -0.00002 0.00344 0.00133 0.00479 1.80357 A2 2.07029 -0.00009 -0.00593 -0.00037 -0.00632 2.06397 A3 2.06473 -0.00005 -0.00169 -0.00129 -0.00303 2.06170 A4 1.60303 -0.00005 0.00335 0.00082 0.00417 1.60720 A5 2.24288 -0.00001 0.00387 0.00230 0.00617 2.24905 A6 1.96875 0.00007 -0.00300 -0.00015 -0.00321 1.96554 A7 1.51278 0.00004 0.00535 0.00018 0.00554 1.51831 A8 1.54178 0.00010 0.00948 -0.00038 0.00912 1.55090 A9 2.15509 0.00011 0.00685 0.00190 0.00876 2.16385 A10 1.44489 0.00006 0.00305 0.00089 0.00394 1.44883 A11 0.76136 0.00005 0.00219 0.00131 0.00351 0.76487 A12 2.10128 -0.00001 -0.00130 -0.00092 -0.00221 2.09906 A13 2.05277 0.00001 -0.00118 0.00020 -0.00095 2.05182 A14 2.05277 0.00001 -0.00118 0.00020 -0.00095 2.05182 A15 1.79878 -0.00002 0.00344 0.00133 0.00479 1.80357 A16 1.60303 -0.00005 0.00335 0.00082 0.00417 1.60720 A17 2.24288 -0.00001 0.00387 0.00230 0.00617 2.24905 A18 2.07029 -0.00009 -0.00593 -0.00037 -0.00632 2.06397 A19 2.06473 -0.00005 -0.00169 -0.00129 -0.00303 2.06170 A20 0.76136 0.00005 0.00219 0.00131 0.00351 0.76487 A21 1.51278 0.00004 0.00535 0.00018 0.00554 1.51831 A22 2.15509 0.00011 0.00685 0.00190 0.00876 2.16385 A23 1.54178 0.00010 0.00948 -0.00038 0.00912 1.55090 A24 1.44489 0.00006 0.00305 0.00089 0.00394 1.44883 A25 1.96875 0.00007 -0.00300 -0.00015 -0.00321 1.96554 A26 1.79878 -0.00002 0.00344 0.00133 0.00479 1.80357 A27 2.24288 -0.00001 0.00387 0.00230 0.00617 2.24905 A28 1.60303 -0.00005 0.00335 0.00082 0.00417 1.60720 A29 2.06473 -0.00005 -0.00169 -0.00129 -0.00303 2.06170 A30 2.07029 -0.00009 -0.00593 -0.00037 -0.00632 2.06397 A31 0.76136 0.00005 0.00219 0.00131 0.00351 0.76487 A32 1.44489 0.00006 0.00305 0.00089 0.00394 1.44883 A33 1.54178 0.00010 0.00948 -0.00038 0.00912 1.55090 A34 2.15509 0.00011 0.00685 0.00190 0.00876 2.16385 A35 1.51278 0.00004 0.00535 0.00018 0.00554 1.51831 A36 1.96875 0.00007 -0.00300 -0.00015 -0.00321 1.96554 A37 2.10128 -0.00001 -0.00130 -0.00092 -0.00221 2.09906 A38 2.05277 0.00001 -0.00118 0.00020 -0.00095 2.05182 A39 2.05277 0.00001 -0.00118 0.00020 -0.00095 2.05182 A40 1.79878 -0.00002 0.00344 0.00133 0.00479 1.80357 A41 2.06473 -0.00005 -0.00169 -0.00129 -0.00303 2.06170 A42 2.07029 -0.00009 -0.00593 -0.00037 -0.00632 2.06397 A43 2.24288 -0.00001 0.00387 0.00230 0.00617 2.24905 A44 1.60303 -0.00005 0.00335 0.00082 0.00417 1.60720 A45 1.96875 0.00007 -0.00300 -0.00015 -0.00321 1.96554 A46 1.44489 0.00006 0.00305 0.00089 0.00394 1.44883 A47 2.15509 0.00011 0.00685 0.00190 0.00876 2.16385 A48 1.54178 0.00010 0.00948 -0.00038 0.00912 1.55090 A49 1.51278 0.00004 0.00535 0.00018 0.00554 1.51831 A50 0.76136 0.00005 0.00219 0.00131 0.00351 0.76487 D1 1.15373 0.00005 -0.00630 -0.00221 -0.00851 1.14522 D2 -1.56842 -0.00001 0.00317 -0.00089 0.00229 -1.56613 D3 3.10397 0.00007 0.00397 -0.00111 0.00284 3.10681 D4 0.38182 0.00000 0.01344 0.00021 0.01364 0.39546 D5 -0.68906 -0.00002 -0.01399 -0.00408 -0.01805 -0.70711 D6 2.87198 -0.00008 -0.00451 -0.00275 -0.00725 2.86473 D7 1.58169 0.00005 -0.00389 -0.00176 -0.00564 1.57605 D8 -1.14046 -0.00002 0.00559 -0.00044 0.00516 -1.13530 D9 1.13046 0.00002 -0.00815 -0.00225 -0.01041 1.12005 D10 -1.59169 -0.00005 0.00132 -0.00093 0.00038 -1.59131 D11 -0.94343 -0.00003 0.00174 0.00018 0.00192 -0.94151 D12 -1.15373 -0.00005 0.00630 0.00221 0.00851 -1.14522 D13 -1.58169 -0.00005 0.00389 0.00176 0.00564 -1.57605 D14 -1.13046 -0.00002 0.00815 0.00225 0.01041 -1.12005 D15 -3.10397 -0.00007 -0.00397 0.00111 -0.00284 -3.10681 D16 0.68906 0.00002 0.01399 0.00408 0.01805 0.70711 D17 1.56842 0.00001 -0.00317 0.00089 -0.00229 1.56613 D18 1.14046 0.00002 -0.00559 0.00044 -0.00516 1.13530 D19 1.59169 0.00005 -0.00132 0.00093 -0.00038 1.59131 D20 -0.38182 0.00000 -0.01344 -0.00021 -0.01364 -0.39546 D21 -2.87198 0.00008 0.00451 0.00275 0.00725 -2.86473 D22 0.94343 0.00003 -0.00174 -0.00018 -0.00192 0.94151 D23 1.15373 0.00005 -0.00630 -0.00221 -0.00851 1.14522 D24 -1.56842 -0.00001 0.00317 -0.00089 0.00229 -1.56613 D25 1.13046 0.00002 -0.00815 -0.00225 -0.01041 1.12005 D26 -1.59169 -0.00005 0.00132 -0.00093 0.00038 -1.59131 D27 1.58169 0.00005 -0.00389 -0.00176 -0.00564 1.57605 D28 -1.14046 -0.00002 0.00559 -0.00044 0.00516 -1.13530 D29 -0.68906 -0.00002 -0.01399 -0.00408 -0.01805 -0.70711 D30 2.87198 -0.00008 -0.00451 -0.00275 -0.00725 2.86473 D31 3.10397 0.00007 0.00397 -0.00111 0.00284 3.10681 D32 0.38182 0.00000 0.01344 0.00021 0.01364 0.39546 D33 -1.15373 -0.00005 0.00630 0.00221 0.00851 -1.14522 D34 0.68906 0.00002 0.01399 0.00408 0.01805 0.70711 D35 -3.10397 -0.00007 -0.00397 0.00111 -0.00284 -3.10681 D36 -1.13046 -0.00002 0.00815 0.00225 0.01041 -1.12005 D37 -1.58169 -0.00005 0.00389 0.00176 0.00564 -1.57605 D38 1.56842 0.00001 -0.00317 0.00089 -0.00229 1.56613 D39 -2.87198 0.00008 0.00451 0.00275 0.00725 -2.86473 D40 -0.38182 0.00000 -0.01344 -0.00021 -0.01364 -0.39546 D41 1.59169 0.00005 -0.00132 0.00093 -0.00038 1.59131 D42 1.14046 0.00002 -0.00559 0.00044 -0.00516 1.13530 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.021453 0.001800 NO RMS Displacement 0.004778 0.001200 NO Predicted change in Energy=-3.318227D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003529 0.993693 -1.219125 2 6 0 -0.625108 1.315783 0.000000 3 6 0 -0.003529 0.993693 1.219125 4 6 0 0.003529 -0.993693 -1.219125 5 6 0 0.625108 -1.315783 0.000000 6 6 0 0.003529 -0.993693 1.219125 7 1 0 -0.529308 1.228556 -2.144070 8 1 0 -1.710256 1.423934 0.000000 9 1 0 1.710256 -1.423934 0.000000 10 1 0 -1.071979 -1.138624 1.300680 11 1 0 0.529308 -1.228556 2.144070 12 1 0 1.071979 1.138624 -1.300680 13 1 0 -0.529308 1.228556 2.144070 14 1 0 1.071979 1.138624 1.300680 15 1 0 -1.071979 -1.138624 -1.300680 16 1 0 0.529308 -1.228556 -2.144070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405834 0.000000 3 C 2.438250 1.405834 0.000000 4 C 1.987398 2.686099 3.145602 0.000000 5 C 2.686099 2.913448 2.686099 1.405834 0.000000 6 C 3.145602 2.686099 1.987398 2.438250 1.405834 7 H 1.089554 2.147981 3.412138 2.465325 3.521842 8 H 2.141096 1.090524 2.141096 3.204410 3.599996 9 H 3.204410 3.599996 3.204410 2.141096 1.090524 10 H 3.469549 2.813463 2.386422 2.743563 2.145520 11 H 4.066126 3.521842 2.465325 3.412138 2.147981 12 H 1.088289 2.145520 2.743563 2.386422 2.813463 13 H 3.412138 2.147981 1.089554 4.066126 3.521842 14 H 2.743563 2.145520 1.088289 3.469549 2.813463 15 H 2.386422 2.813463 3.469549 1.088289 2.145520 16 H 2.465325 3.521842 4.066126 1.089554 2.147981 6 7 8 9 10 6 C 0.000000 7 H 4.066126 0.000000 8 H 3.204410 2.455575 0.000000 9 H 2.141096 4.080243 4.450871 0.000000 10 H 1.088289 4.214775 2.943785 3.084477 0.000000 11 H 1.089554 5.054326 4.080243 2.455575 1.812047 12 H 3.469549 1.812047 3.084477 2.943785 4.068105 13 H 2.465325 4.288140 2.455575 4.080243 2.570864 14 H 2.386422 3.799804 3.084477 2.943785 3.127685 15 H 2.743563 2.570864 2.943785 3.084477 2.601359 16 H 3.412138 2.675457 4.080243 2.455575 3.799804 11 12 13 14 15 11 H 0.000000 12 H 4.214775 0.000000 13 H 2.675457 3.799804 0.000000 14 H 2.570864 2.601359 1.812047 0.000000 15 H 3.799804 3.127685 4.214775 4.068105 0.000000 16 H 4.288140 2.570864 5.054326 4.214775 1.812047 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.993699 1.219125 2 6 0 0.620431 1.317995 0.000000 3 6 0 0.000000 0.993699 -1.219125 4 6 0 0.000000 -0.993699 1.219125 5 6 0 -0.620431 -1.317995 0.000000 6 6 0 0.000000 -0.993699 -1.219125 7 1 0 0.524942 1.230428 2.144070 8 1 0 1.705188 1.429999 0.000000 9 1 0 -1.705188 -1.429999 0.000000 10 1 0 1.076016 -1.134810 -1.300680 11 1 0 -0.524942 -1.230428 -2.144070 12 1 0 -1.076016 1.134810 1.300680 13 1 0 0.524942 1.230428 -2.144070 14 1 0 -1.076016 1.134810 -1.300680 15 1 0 1.076016 -1.134810 1.300680 16 1 0 -0.524942 -1.230428 2.144070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5110116 4.0307219 2.4445736 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2032485931 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AG) (AU) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758687. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556892082 A.U. after 10 cycles Convg = 0.4836D-08 -V/T = 2.0102 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 0.000246095 -0.000394423 -0.000052205 2 6 -0.000443570 -0.000116776 0.000000000 3 6 0.000246095 -0.000394423 0.000052205 4 6 -0.000246095 0.000394423 -0.000052205 5 6 0.000443570 0.000116776 0.000000000 6 6 -0.000246095 0.000394423 0.000052205 7 1 -0.000049095 -0.000441667 -0.000220039 8 1 -0.000026766 0.000270257 0.000000000 9 1 0.000026766 -0.000270257 0.000000000 10 1 -0.000090693 0.000046096 -0.000039904 11 1 0.000049095 0.000441667 0.000220039 12 1 0.000090693 -0.000046096 0.000039904 13 1 -0.000049095 -0.000441667 0.000220039 14 1 0.000090693 -0.000046096 -0.000039904 15 1 -0.000090693 0.000046096 0.000039904 16 1 0.000049095 0.000441667 -0.000220039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443570 RMS 0.000227078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000322482 RMS 0.000114327 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.11D-05 DEPred=-3.32D-05 R= 2.14D+00 SS= 1.41D+00 RLast= 1.18D-01 DXNew= 6.9534D-01 3.5262D-01 Trust test= 2.14D+00 RLast= 1.18D-01 DXMaxT set to 4.13D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00499 0.02281 0.02313 0.03144 0.03179 Eigenvalues --- 0.03233 0.05076 0.05371 0.05380 0.05403 Eigenvalues --- 0.05764 0.06444 0.06687 0.07029 0.07871 Eigenvalues --- 0.10062 0.10872 0.10910 0.13840 0.13893 Eigenvalues --- 0.13990 0.14252 0.14723 0.14934 0.15137 Eigenvalues --- 0.15331 0.15506 0.18114 0.28429 0.28439 Eigenvalues --- 0.30771 0.30977 0.31882 0.32353 0.33042 Eigenvalues --- 0.34485 0.36506 0.37528 0.41708 0.44777 Eigenvalues --- 0.47377 0.55300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.58967355D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.30385 -3.51733 2.40366 -0.06054 -0.12965 Iteration 1 RMS(Cart)= 0.00333041 RMS(Int)= 0.00002139 Iteration 2 RMS(Cart)= 0.00000757 RMS(Int)= 0.00001905 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001905 ClnCor: largest displacement from symmetrization is 2.10D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65664 0.00032 0.00198 0.00034 0.00233 2.65897 R2 3.75564 -0.00015 -0.02244 -0.00298 -0.02544 3.73020 R3 2.05896 0.00019 0.00112 -0.00076 0.00033 2.05929 R4 2.05657 0.00012 0.00017 0.00003 0.00019 2.05676 R5 4.50968 -0.00010 -0.01589 -0.00144 -0.01732 4.49236 R6 4.65879 -0.00021 -0.01618 -0.00458 -0.02074 4.63805 R7 2.65664 0.00032 0.00198 0.00034 0.00233 2.65897 R8 2.06079 0.00005 -0.00006 -0.00002 -0.00008 2.06071 R9 3.75564 -0.00015 -0.02244 -0.00298 -0.02544 3.73020 R10 4.50968 -0.00010 -0.01589 -0.00144 -0.01732 4.49236 R11 4.65879 -0.00021 -0.01618 -0.00458 -0.02074 4.63805 R12 2.05896 0.00019 0.00112 -0.00076 0.00033 2.05929 R13 2.05657 0.00012 0.00017 0.00003 0.00019 2.05676 R14 2.65664 0.00032 0.00198 0.00034 0.00233 2.65897 R15 4.65879 -0.00021 -0.01618 -0.00458 -0.02074 4.63805 R16 4.50968 -0.00010 -0.01589 -0.00144 -0.01732 4.49236 R17 2.05657 0.00012 0.00017 0.00003 0.00019 2.05676 R18 2.05896 0.00019 0.00112 -0.00076 0.00033 2.05929 R19 2.65664 0.00032 0.00198 0.00034 0.00233 2.65897 R20 2.06079 0.00005 -0.00006 -0.00002 -0.00008 2.06071 R21 2.05657 0.00012 0.00017 0.00003 0.00019 2.05676 R22 2.05896 0.00019 0.00112 -0.00076 0.00033 2.05929 R23 4.65879 -0.00021 -0.01618 -0.00458 -0.02074 4.63805 R24 4.50968 -0.00010 -0.01589 -0.00144 -0.01732 4.49236 A1 1.80357 0.00004 0.00200 0.00099 0.00299 1.80656 A2 2.06397 0.00008 -0.00226 0.00043 -0.00180 2.06218 A3 2.06170 -0.00005 -0.00164 -0.00034 -0.00196 2.05974 A4 1.60720 -0.00004 0.00072 0.00082 0.00154 1.60874 A5 2.24905 0.00012 0.00366 0.00139 0.00509 2.25414 A6 1.96554 0.00002 -0.00032 -0.00066 -0.00094 1.96460 A7 1.51831 -0.00006 0.00107 -0.00067 0.00037 1.51869 A8 1.55090 -0.00023 0.00135 -0.00149 -0.00016 1.55073 A9 2.16385 0.00004 0.00411 0.00081 0.00494 2.16878 A10 1.44883 0.00001 0.00136 0.00065 0.00199 1.45082 A11 0.76487 0.00010 0.00298 0.00024 0.00323 0.76810 A12 2.09906 -0.00013 -0.00220 -0.00103 -0.00324 2.09582 A13 2.05182 0.00007 0.00085 0.00027 0.00112 2.05293 A14 2.05182 0.00007 0.00085 0.00027 0.00112 2.05293 A15 1.80357 0.00004 0.00200 0.00099 0.00299 1.80656 A16 1.60720 -0.00004 0.00072 0.00082 0.00154 1.60874 A17 2.24905 0.00012 0.00366 0.00139 0.00509 2.25414 A18 2.06397 0.00008 -0.00226 0.00043 -0.00180 2.06218 A19 2.06170 -0.00005 -0.00164 -0.00034 -0.00196 2.05974 A20 0.76487 0.00010 0.00298 0.00024 0.00323 0.76810 A21 1.51831 -0.00006 0.00107 -0.00067 0.00037 1.51869 A22 2.16385 0.00004 0.00411 0.00081 0.00494 2.16878 A23 1.55090 -0.00023 0.00135 -0.00149 -0.00016 1.55073 A24 1.44883 0.00001 0.00136 0.00065 0.00199 1.45082 A25 1.96554 0.00002 -0.00032 -0.00066 -0.00094 1.96460 A26 1.80357 0.00004 0.00200 0.00099 0.00299 1.80656 A27 2.24905 0.00012 0.00366 0.00139 0.00509 2.25414 A28 1.60720 -0.00004 0.00072 0.00082 0.00154 1.60874 A29 2.06170 -0.00005 -0.00164 -0.00034 -0.00196 2.05974 A30 2.06397 0.00008 -0.00226 0.00043 -0.00180 2.06218 A31 0.76487 0.00010 0.00298 0.00024 0.00323 0.76810 A32 1.44883 0.00001 0.00136 0.00065 0.00199 1.45082 A33 1.55090 -0.00023 0.00135 -0.00149 -0.00016 1.55073 A34 2.16385 0.00004 0.00411 0.00081 0.00494 2.16878 A35 1.51831 -0.00006 0.00107 -0.00067 0.00037 1.51869 A36 1.96554 0.00002 -0.00032 -0.00066 -0.00094 1.96460 A37 2.09906 -0.00013 -0.00220 -0.00103 -0.00324 2.09582 A38 2.05182 0.00007 0.00085 0.00027 0.00112 2.05293 A39 2.05182 0.00007 0.00085 0.00027 0.00112 2.05293 A40 1.80357 0.00004 0.00200 0.00099 0.00299 1.80656 A41 2.06170 -0.00005 -0.00164 -0.00034 -0.00196 2.05974 A42 2.06397 0.00008 -0.00226 0.00043 -0.00180 2.06218 A43 2.24905 0.00012 0.00366 0.00139 0.00509 2.25414 A44 1.60720 -0.00004 0.00072 0.00082 0.00154 1.60874 A45 1.96554 0.00002 -0.00032 -0.00066 -0.00094 1.96460 A46 1.44883 0.00001 0.00136 0.00065 0.00199 1.45082 A47 2.16385 0.00004 0.00411 0.00081 0.00494 2.16878 A48 1.55090 -0.00023 0.00135 -0.00149 -0.00016 1.55073 A49 1.51831 -0.00006 0.00107 -0.00067 0.00037 1.51869 A50 0.76487 0.00010 0.00298 0.00024 0.00323 0.76810 D1 1.14522 -0.00002 -0.00288 -0.00145 -0.00433 1.14089 D2 -1.56613 -0.00005 -0.00182 -0.00027 -0.00209 -1.56822 D3 3.10681 -0.00010 -0.00001 -0.00166 -0.00164 3.10517 D4 0.39546 -0.00013 0.00105 -0.00047 0.00060 0.39606 D5 -0.70711 0.00000 -0.00634 -0.00278 -0.00913 -0.71624 D6 2.86473 -0.00003 -0.00528 -0.00160 -0.00689 2.85783 D7 1.57605 -0.00001 -0.00153 -0.00134 -0.00286 1.57319 D8 -1.13530 -0.00005 -0.00047 -0.00015 -0.00062 -1.13592 D9 1.12005 0.00007 -0.00310 -0.00108 -0.00417 1.11588 D10 -1.59131 0.00003 -0.00203 0.00011 -0.00193 -1.59324 D11 -0.94151 -0.00011 -0.00063 -0.00025 -0.00086 -0.94237 D12 -1.14522 0.00002 0.00288 0.00145 0.00433 -1.14089 D13 -1.57605 0.00001 0.00153 0.00134 0.00286 -1.57319 D14 -1.12005 -0.00007 0.00310 0.00108 0.00417 -1.11588 D15 -3.10681 0.00010 0.00001 0.00166 0.00164 -3.10517 D16 0.70711 0.00000 0.00634 0.00278 0.00913 0.71624 D17 1.56613 0.00005 0.00182 0.00027 0.00209 1.56822 D18 1.13530 0.00005 0.00047 0.00015 0.00062 1.13592 D19 1.59131 -0.00003 0.00203 -0.00011 0.00193 1.59324 D20 -0.39546 0.00013 -0.00105 0.00047 -0.00060 -0.39606 D21 -2.86473 0.00003 0.00528 0.00160 0.00689 -2.85783 D22 0.94151 0.00011 0.00063 0.00025 0.00086 0.94237 D23 1.14522 -0.00002 -0.00288 -0.00145 -0.00433 1.14089 D24 -1.56613 -0.00005 -0.00182 -0.00027 -0.00209 -1.56822 D25 1.12005 0.00007 -0.00310 -0.00108 -0.00417 1.11588 D26 -1.59131 0.00003 -0.00203 0.00011 -0.00193 -1.59324 D27 1.57605 -0.00001 -0.00153 -0.00134 -0.00286 1.57319 D28 -1.13530 -0.00005 -0.00047 -0.00015 -0.00062 -1.13592 D29 -0.70711 0.00000 -0.00634 -0.00278 -0.00913 -0.71624 D30 2.86473 -0.00003 -0.00528 -0.00160 -0.00689 2.85783 D31 3.10681 -0.00010 -0.00001 -0.00166 -0.00164 3.10517 D32 0.39546 -0.00013 0.00105 -0.00047 0.00060 0.39606 D33 -1.14522 0.00002 0.00288 0.00145 0.00433 -1.14089 D34 0.70711 0.00000 0.00634 0.00278 0.00913 0.71624 D35 -3.10681 0.00010 0.00001 0.00166 0.00164 -3.10517 D36 -1.12005 -0.00007 0.00310 0.00108 0.00417 -1.11588 D37 -1.57605 0.00001 0.00153 0.00134 0.00286 -1.57319 D38 1.56613 0.00005 0.00182 0.00027 0.00209 1.56822 D39 -2.86473 0.00003 0.00528 0.00160 0.00689 -2.85783 D40 -0.39546 0.00013 -0.00105 0.00047 -0.00060 -0.39606 D41 1.59131 -0.00003 0.00203 -0.00011 0.00193 1.59324 D42 1.13530 0.00005 0.00047 0.00015 0.00062 1.13592 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.012719 0.001800 NO RMS Displacement 0.003330 0.001200 NO Predicted change in Energy=-6.215737D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003580 0.986962 -1.219055 2 6 0 -0.625824 1.313380 0.000000 3 6 0 -0.003580 0.986962 1.219055 4 6 0 0.003580 -0.986962 -1.219055 5 6 0 0.625824 -1.313380 0.000000 6 6 0 0.003580 -0.986962 1.219055 7 1 0 -0.529102 1.223137 -2.144020 8 1 0 -1.710563 1.425133 0.000000 9 1 0 1.710563 -1.425133 0.000000 10 1 0 -1.071604 -1.135329 1.300026 11 1 0 0.529102 -1.223137 2.144020 12 1 0 1.071604 1.135329 -1.300026 13 1 0 -0.529102 1.223137 2.144020 14 1 0 1.071604 1.135329 1.300026 15 1 0 -1.071604 -1.135329 -1.300026 16 1 0 0.529102 -1.223137 -2.144020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407065 0.000000 3 C 2.438110 1.407065 0.000000 4 C 1.973937 2.678398 3.137006 0.000000 5 C 2.678398 2.909723 2.678398 1.407065 0.000000 6 C 3.137006 2.678398 1.973937 2.438110 1.407065 7 H 1.089730 2.148097 3.412070 2.454352 3.516332 8 H 2.142867 1.090481 2.142867 3.200404 3.599744 9 H 3.200404 3.599744 3.200404 2.142867 1.090481 10 H 3.462740 2.808018 2.377257 2.742956 2.145468 11 H 4.059379 3.516332 2.454352 3.412070 2.148097 12 H 1.088389 2.145468 2.742956 2.377257 2.808018 13 H 3.412070 2.148097 1.089730 4.059379 3.516332 14 H 2.742956 2.145468 1.088389 3.462740 2.808018 15 H 2.377257 2.808018 3.462740 1.088389 2.145468 16 H 2.454352 3.516332 4.059379 1.089730 2.148097 6 7 8 9 10 6 C 0.000000 7 H 4.059379 0.000000 8 H 3.200404 2.456313 0.000000 9 H 2.142867 4.077530 4.452878 0.000000 10 H 1.088389 4.209290 2.941819 3.084560 0.000000 11 H 1.089730 5.048894 4.077530 2.456313 1.811711 12 H 3.462740 1.811711 3.084560 2.941819 4.063189 13 H 2.454352 4.288039 2.456313 4.077530 2.563005 14 H 2.377257 3.798872 3.084560 2.941819 3.122376 15 H 2.742956 2.563005 2.941819 3.084560 2.600053 16 H 3.412070 2.665343 4.077530 2.456313 3.798872 11 12 13 14 15 11 H 0.000000 12 H 4.209290 0.000000 13 H 2.665343 3.798872 0.000000 14 H 2.563005 2.600053 1.811711 0.000000 15 H 3.798872 3.122376 4.209290 4.063189 0.000000 16 H 4.288039 2.563005 5.048894 4.209290 1.811711 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.986968 1.219055 2 6 0 0.621055 1.315642 0.000000 3 6 0 0.000000 0.986968 -1.219055 4 6 0 0.000000 -0.986968 1.219055 5 6 0 -0.621055 -1.315642 0.000000 6 6 0 0.000000 -0.986968 -1.219055 7 1 0 0.524662 1.225048 2.144020 8 1 0 1.705382 1.431329 0.000000 9 1 0 -1.705382 -1.431329 0.000000 10 1 0 1.075716 -1.131434 -1.300026 11 1 0 -0.524662 -1.225048 -2.144020 12 1 0 -1.075716 1.131434 1.300026 13 1 0 0.524662 1.225048 -2.144020 14 1 0 -1.075716 1.131434 -1.300026 15 1 0 1.075716 -1.131434 1.300026 16 1 0 -0.524662 -1.225048 2.144020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5129619 4.0581984 2.4544541 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4861486119 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (BG) (AG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758687. SCF Done: E(RB3LYP) = -234.556920656 A.U. after 8 cycles Convg = 0.1898D-08 -V/T = 2.0102 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 -0.000027314 -0.000067107 0.000222037 2 6 0.000004027 0.000154623 0.000000000 3 6 -0.000027314 -0.000067107 -0.000222037 4 6 0.000027314 0.000067107 0.000222037 5 6 -0.000004027 -0.000154623 0.000000000 6 6 0.000027314 0.000067107 -0.000222037 7 1 0.000040635 -0.000327422 -0.000206771 8 1 -0.000014040 0.000083922 0.000000000 9 1 0.000014040 -0.000083922 0.000000000 10 1 -0.000064326 -0.000041274 0.000037984 11 1 -0.000040635 0.000327422 0.000206771 12 1 0.000064326 0.000041274 -0.000037984 13 1 0.000040635 -0.000327422 0.000206771 14 1 0.000064326 0.000041274 0.000037984 15 1 -0.000064326 -0.000041274 -0.000037984 16 1 -0.000040635 0.000327422 -0.000206771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327422 RMS 0.000138151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000227007 RMS 0.000071337 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.86D-05 DEPred=-6.22D-06 R= 4.60D+00 SS= 1.41D+00 RLast= 7.31D-02 DXNew= 6.9534D-01 2.1937D-01 Trust test= 4.60D+00 RLast= 7.31D-02 DXMaxT set to 4.13D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00413 0.01738 0.02282 0.02882 0.03146 Eigenvalues --- 0.03228 0.05002 0.05063 0.05383 0.05411 Eigenvalues --- 0.05773 0.06465 0.06699 0.06945 0.07891 Eigenvalues --- 0.10041 0.10819 0.10858 0.12734 0.13862 Eigenvalues --- 0.13968 0.14232 0.14910 0.14913 0.15120 Eigenvalues --- 0.15319 0.15679 0.18109 0.28361 0.28371 Eigenvalues --- 0.30716 0.30937 0.31862 0.32327 0.32392 Eigenvalues --- 0.33793 0.36506 0.37400 0.41721 0.44758 Eigenvalues --- 0.47377 0.52351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.13407969D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.38256 -2.31077 1.85662 -0.93996 0.01155 Iteration 1 RMS(Cart)= 0.00233032 RMS(Int)= 0.00001168 Iteration 2 RMS(Cart)= 0.00000469 RMS(Int)= 0.00001035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001035 ClnCor: largest displacement from symmetrization is 8.56D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65897 0.00005 0.00126 -0.00026 0.00101 2.65997 R2 3.73020 0.00001 -0.00999 -0.00106 -0.01104 3.71916 R3 2.05929 0.00011 0.00038 -0.00001 0.00037 2.05967 R4 2.05676 0.00007 0.00039 -0.00014 0.00026 2.05702 R5 4.49236 0.00000 -0.00622 -0.00040 -0.00662 4.48574 R6 4.63805 -0.00011 -0.01169 -0.00184 -0.01354 4.62452 R7 2.65897 0.00005 0.00126 -0.00026 0.00101 2.65997 R8 2.06071 0.00002 0.00013 -0.00018 -0.00004 2.06067 R9 3.73020 0.00001 -0.00999 -0.00106 -0.01104 3.71916 R10 4.49236 0.00000 -0.00622 -0.00040 -0.00662 4.48574 R11 4.63805 -0.00011 -0.01169 -0.00184 -0.01354 4.62452 R12 2.05929 0.00011 0.00038 -0.00001 0.00037 2.05967 R13 2.05676 0.00007 0.00039 -0.00014 0.00026 2.05702 R14 2.65897 0.00005 0.00126 -0.00026 0.00101 2.65997 R15 4.63805 -0.00011 -0.01169 -0.00184 -0.01354 4.62452 R16 4.49236 0.00000 -0.00622 -0.00040 -0.00662 4.48574 R17 2.05676 0.00007 0.00039 -0.00014 0.00026 2.05702 R18 2.05929 0.00011 0.00038 -0.00001 0.00037 2.05967 R19 2.65897 0.00005 0.00126 -0.00026 0.00101 2.65997 R20 2.06071 0.00002 0.00013 -0.00018 -0.00004 2.06067 R21 2.05676 0.00007 0.00039 -0.00014 0.00026 2.05702 R22 2.05929 0.00011 0.00038 -0.00001 0.00037 2.05967 R23 4.63805 -0.00011 -0.01169 -0.00184 -0.01354 4.62452 R24 4.49236 0.00000 -0.00622 -0.00040 -0.00662 4.48574 A1 1.80656 0.00004 0.00219 -0.00004 0.00215 1.80871 A2 2.06218 0.00013 0.00042 0.00061 0.00101 2.06319 A3 2.05974 -0.00001 -0.00121 0.00009 -0.00113 2.05861 A4 1.60874 0.00001 0.00114 0.00026 0.00141 1.61015 A5 2.25414 0.00009 0.00374 0.00020 0.00394 2.25808 A6 1.96460 -0.00006 -0.00041 -0.00059 -0.00101 1.96359 A7 1.51869 -0.00006 -0.00141 -0.00060 -0.00200 1.51668 A8 1.55073 -0.00023 -0.00337 -0.00077 -0.00413 1.54660 A9 2.16878 0.00000 0.00227 0.00028 0.00253 2.17131 A10 1.45082 0.00000 0.00118 0.00010 0.00128 1.45211 A11 0.76810 0.00003 0.00169 0.00002 0.00170 0.76980 A12 2.09582 -0.00007 -0.00286 0.00047 -0.00241 2.09341 A13 2.05293 0.00003 0.00121 -0.00039 0.00080 2.05374 A14 2.05293 0.00003 0.00121 -0.00039 0.00080 2.05374 A15 1.80656 0.00004 0.00219 -0.00004 0.00215 1.80871 A16 1.60874 0.00001 0.00114 0.00026 0.00141 1.61015 A17 2.25414 0.00009 0.00374 0.00020 0.00394 2.25808 A18 2.06218 0.00013 0.00042 0.00061 0.00101 2.06319 A19 2.05974 -0.00001 -0.00121 0.00009 -0.00113 2.05861 A20 0.76810 0.00003 0.00169 0.00002 0.00170 0.76980 A21 1.51869 -0.00006 -0.00141 -0.00060 -0.00200 1.51668 A22 2.16878 0.00000 0.00227 0.00028 0.00253 2.17131 A23 1.55073 -0.00023 -0.00337 -0.00077 -0.00413 1.54660 A24 1.45082 0.00000 0.00118 0.00010 0.00128 1.45211 A25 1.96460 -0.00006 -0.00041 -0.00059 -0.00101 1.96359 A26 1.80656 0.00004 0.00219 -0.00004 0.00215 1.80871 A27 2.25414 0.00009 0.00374 0.00020 0.00394 2.25808 A28 1.60874 0.00001 0.00114 0.00026 0.00141 1.61015 A29 2.05974 -0.00001 -0.00121 0.00009 -0.00113 2.05861 A30 2.06218 0.00013 0.00042 0.00061 0.00101 2.06319 A31 0.76810 0.00003 0.00169 0.00002 0.00170 0.76980 A32 1.45082 0.00000 0.00118 0.00010 0.00128 1.45211 A33 1.55073 -0.00023 -0.00337 -0.00077 -0.00413 1.54660 A34 2.16878 0.00000 0.00227 0.00028 0.00253 2.17131 A35 1.51869 -0.00006 -0.00141 -0.00060 -0.00200 1.51668 A36 1.96460 -0.00006 -0.00041 -0.00059 -0.00101 1.96359 A37 2.09582 -0.00007 -0.00286 0.00047 -0.00241 2.09341 A38 2.05293 0.00003 0.00121 -0.00039 0.00080 2.05374 A39 2.05293 0.00003 0.00121 -0.00039 0.00080 2.05374 A40 1.80656 0.00004 0.00219 -0.00004 0.00215 1.80871 A41 2.05974 -0.00001 -0.00121 0.00009 -0.00113 2.05861 A42 2.06218 0.00013 0.00042 0.00061 0.00101 2.06319 A43 2.25414 0.00009 0.00374 0.00020 0.00394 2.25808 A44 1.60874 0.00001 0.00114 0.00026 0.00141 1.61015 A45 1.96460 -0.00006 -0.00041 -0.00059 -0.00101 1.96359 A46 1.45082 0.00000 0.00118 0.00010 0.00128 1.45211 A47 2.16878 0.00000 0.00227 0.00028 0.00253 2.17131 A48 1.55073 -0.00023 -0.00337 -0.00077 -0.00413 1.54660 A49 1.51869 -0.00006 -0.00141 -0.00060 -0.00200 1.51668 A50 0.76810 0.00003 0.00169 0.00002 0.00170 0.76980 D1 1.14089 -0.00004 -0.00290 -0.00017 -0.00306 1.13783 D2 -1.56822 -0.00002 -0.00200 0.00072 -0.00128 -1.56950 D3 3.10517 -0.00010 -0.00345 -0.00057 -0.00403 3.10115 D4 0.39606 -0.00008 -0.00255 0.00032 -0.00224 0.39382 D5 -0.71624 -0.00003 -0.00552 -0.00062 -0.00613 -0.72237 D6 2.85783 -0.00001 -0.00461 0.00027 -0.00434 2.85349 D7 1.57319 -0.00004 -0.00249 -0.00004 -0.00252 1.57067 D8 -1.13592 -0.00002 -0.00158 0.00085 -0.00074 -1.13666 D9 1.11588 0.00003 -0.00207 -0.00022 -0.00228 1.11359 D10 -1.59324 0.00005 -0.00117 0.00067 -0.00049 -1.59373 D11 -0.94237 -0.00004 -0.00119 0.00049 -0.00069 -0.94306 D12 -1.14089 0.00004 0.00290 0.00017 0.00306 -1.13783 D13 -1.57319 0.00004 0.00249 0.00004 0.00252 -1.57067 D14 -1.11588 -0.00003 0.00207 0.00022 0.00228 -1.11359 D15 -3.10517 0.00010 0.00345 0.00057 0.00403 -3.10115 D16 0.71624 0.00003 0.00552 0.00062 0.00613 0.72237 D17 1.56822 0.00002 0.00200 -0.00072 0.00128 1.56950 D18 1.13592 0.00002 0.00158 -0.00085 0.00074 1.13666 D19 1.59324 -0.00005 0.00117 -0.00067 0.00049 1.59373 D20 -0.39606 0.00008 0.00255 -0.00032 0.00224 -0.39382 D21 -2.85783 0.00001 0.00461 -0.00027 0.00434 -2.85349 D22 0.94237 0.00004 0.00119 -0.00049 0.00069 0.94306 D23 1.14089 -0.00004 -0.00290 -0.00017 -0.00306 1.13783 D24 -1.56822 -0.00002 -0.00200 0.00072 -0.00128 -1.56950 D25 1.11588 0.00003 -0.00207 -0.00022 -0.00228 1.11359 D26 -1.59324 0.00005 -0.00117 0.00067 -0.00049 -1.59373 D27 1.57319 -0.00004 -0.00249 -0.00004 -0.00252 1.57067 D28 -1.13592 -0.00002 -0.00158 0.00085 -0.00074 -1.13666 D29 -0.71624 -0.00003 -0.00552 -0.00062 -0.00613 -0.72237 D30 2.85783 -0.00001 -0.00461 0.00027 -0.00434 2.85349 D31 3.10517 -0.00010 -0.00345 -0.00057 -0.00403 3.10115 D32 0.39606 -0.00008 -0.00255 0.00032 -0.00224 0.39382 D33 -1.14089 0.00004 0.00290 0.00017 0.00306 -1.13783 D34 0.71624 0.00003 0.00552 0.00062 0.00613 0.72237 D35 -3.10517 0.00010 0.00345 0.00057 0.00403 -3.10115 D36 -1.11588 -0.00003 0.00207 0.00022 0.00228 -1.11359 D37 -1.57319 0.00004 0.00249 0.00004 0.00252 -1.57067 D38 1.56822 0.00002 0.00200 -0.00072 0.00128 1.56950 D39 -2.85783 0.00001 0.00461 -0.00027 0.00434 -2.85349 D40 -0.39606 0.00008 0.00255 -0.00032 0.00224 -0.39382 D41 1.59324 -0.00005 0.00117 -0.00067 0.00049 1.59373 D42 1.13592 0.00002 0.00158 -0.00085 0.00074 1.13666 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.010317 0.001800 NO RMS Displacement 0.002330 0.001200 NO Predicted change in Energy=-3.526044D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003700 0.984040 -1.218670 2 6 0 -0.626330 1.313443 0.000000 3 6 0 -0.003700 0.984040 1.218670 4 6 0 0.003700 -0.984040 -1.218670 5 6 0 0.626330 -1.313443 0.000000 6 6 0 0.003700 -0.984040 1.218670 7 1 0 -0.528362 1.217677 -2.145000 8 1 0 -1.710809 1.427492 0.000000 9 1 0 1.710809 -1.427492 0.000000 10 1 0 -1.071353 -1.134521 1.299369 11 1 0 0.528362 -1.217677 2.145000 12 1 0 1.071353 1.134521 -1.299369 13 1 0 -0.528362 1.217677 2.145000 14 1 0 1.071353 1.134521 1.299369 15 1 0 -1.071353 -1.134521 -1.299369 16 1 0 0.528362 -1.217677 -2.145000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407598 0.000000 3 C 2.437340 1.407598 0.000000 4 C 1.968093 2.675915 3.132734 0.000000 5 C 2.675915 2.910273 2.675915 1.407598 0.000000 6 C 3.132734 2.675915 1.968093 2.437340 1.407598 7 H 1.089928 2.149370 3.412350 2.447189 3.512963 8 H 2.143835 1.090459 2.143835 3.200028 3.602075 9 H 3.200028 3.602075 3.200028 2.143835 1.090459 10 H 3.459582 2.806944 2.373751 2.742063 2.145344 11 H 4.055234 3.512963 2.447189 3.412350 2.149370 12 H 1.088529 2.145344 2.742063 2.373751 2.806944 13 H 3.412350 2.149370 1.089928 4.055234 3.512963 14 H 2.742063 2.145344 1.088529 3.459582 2.806944 15 H 2.373751 2.806944 3.459582 1.088529 2.145344 16 H 2.447189 3.512963 4.055234 1.089928 2.149370 6 7 8 9 10 6 C 0.000000 7 H 4.055234 0.000000 8 H 3.200028 2.458297 0.000000 9 H 2.143835 4.075761 4.456276 0.000000 10 H 1.088529 4.206109 2.942987 3.084577 0.000000 11 H 1.089928 5.044969 4.075761 2.458297 1.811379 12 H 3.459582 1.811379 3.084577 2.942987 4.061180 13 H 2.447189 4.290000 2.458297 4.075761 2.557883 14 H 2.373751 3.798642 3.084577 2.942987 3.120856 15 H 2.742063 2.557883 2.942987 3.084577 2.598739 16 H 3.412350 2.654735 4.075761 2.458297 3.798642 11 12 13 14 15 11 H 0.000000 12 H 4.206109 0.000000 13 H 2.654735 3.798642 0.000000 14 H 2.557883 2.598739 1.811379 0.000000 15 H 3.798642 3.120856 4.206109 4.061180 0.000000 16 H 4.290000 2.557883 5.044969 4.206109 1.811379 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.984047 1.218670 2 6 0 0.621387 1.315789 0.000000 3 6 0 0.000000 0.984047 -1.218670 4 6 0 0.000000 -0.984047 1.218670 5 6 0 -0.621387 -1.315789 0.000000 6 6 0 0.000000 -0.984047 -1.218670 7 1 0 0.523780 1.219655 2.145000 8 1 0 1.705429 1.433915 0.000000 9 1 0 -1.705429 -1.433915 0.000000 10 1 0 1.075611 -1.130485 -1.299369 11 1 0 -0.523780 -1.219655 -2.145000 12 1 0 -1.075611 1.130485 1.299369 13 1 0 0.523780 1.219655 -2.145000 14 1 0 -1.075611 1.130485 -1.299369 15 1 0 1.075611 -1.130485 1.299369 16 1 0 -0.523780 -1.219655 2.145000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151180 4.0682731 2.4583330 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5991370088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758687. SCF Done: E(RB3LYP) = -234.556930964 A.U. after 8 cycles Convg = 0.1208D-08 -V/T = 2.0102 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 -0.000065475 0.000036243 0.000139602 2 6 0.000100993 0.000112804 0.000000000 3 6 -0.000065475 0.000036243 -0.000139602 4 6 0.000065475 -0.000036243 0.000139602 5 6 -0.000100993 -0.000112804 0.000000000 6 6 0.000065475 -0.000036243 -0.000139602 7 1 0.000046600 -0.000093613 -0.000030860 8 1 -0.000019185 -0.000073395 0.000000000 9 1 0.000019185 0.000073395 0.000000000 10 1 -0.000020193 0.000002506 0.000049751 11 1 -0.000046600 0.000093613 0.000030860 12 1 0.000020193 -0.000002506 -0.000049751 13 1 0.000046600 -0.000093613 0.000030860 14 1 0.000020193 -0.000002506 0.000049751 15 1 -0.000020193 0.000002506 -0.000049751 16 1 -0.000046600 0.000093613 -0.000030860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139602 RMS 0.000067209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000064794 RMS 0.000025099 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.03D-05 DEPred=-3.53D-06 R= 2.92D+00 SS= 1.41D+00 RLast= 4.25D-02 DXNew= 6.9534D-01 1.2750D-01 Trust test= 2.92D+00 RLast= 4.25D-02 DXMaxT set to 4.13D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00412 0.01682 0.02282 0.02979 0.03148 Eigenvalues --- 0.03226 0.03832 0.05054 0.05376 0.05416 Eigenvalues --- 0.05768 0.06362 0.06471 0.06701 0.07888 Eigenvalues --- 0.10015 0.10657 0.10781 0.10821 0.13839 Eigenvalues --- 0.13953 0.14215 0.14757 0.14894 0.15109 Eigenvalues --- 0.15312 0.15681 0.18099 0.28332 0.28342 Eigenvalues --- 0.30697 0.30925 0.31516 0.31877 0.32337 Eigenvalues --- 0.33428 0.36506 0.36913 0.41737 0.44747 Eigenvalues --- 0.47377 0.52221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.57829427D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.65459 -1.26824 0.94247 -0.62947 0.30065 Iteration 1 RMS(Cart)= 0.00055704 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000301 ClnCor: largest displacement from symmetrization is 3.56D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65997 -0.00006 -0.00005 -0.00004 -0.00009 2.65989 R2 3.71916 0.00002 -0.00095 -0.00021 -0.00116 3.71800 R3 2.05967 0.00000 0.00005 -0.00009 -0.00004 2.05963 R4 2.05702 0.00002 0.00001 0.00010 0.00010 2.05712 R5 4.48574 0.00001 -0.00023 -0.00027 -0.00050 4.48524 R6 4.62452 -0.00004 -0.00234 -0.00051 -0.00284 4.62167 R7 2.65997 -0.00006 -0.00005 -0.00004 -0.00009 2.65989 R8 2.06067 0.00001 -0.00007 0.00011 0.00004 2.06071 R9 3.71916 0.00002 -0.00095 -0.00021 -0.00116 3.71800 R10 4.48574 0.00001 -0.00023 -0.00027 -0.00050 4.48524 R11 4.62452 -0.00004 -0.00234 -0.00051 -0.00284 4.62167 R12 2.05967 0.00000 0.00005 -0.00009 -0.00004 2.05963 R13 2.05702 0.00002 0.00001 0.00010 0.00010 2.05712 R14 2.65997 -0.00006 -0.00005 -0.00004 -0.00009 2.65989 R15 4.62452 -0.00004 -0.00234 -0.00051 -0.00284 4.62167 R16 4.48574 0.00001 -0.00023 -0.00027 -0.00050 4.48524 R17 2.05702 0.00002 0.00001 0.00010 0.00010 2.05712 R18 2.05967 0.00000 0.00005 -0.00009 -0.00004 2.05963 R19 2.65997 -0.00006 -0.00005 -0.00004 -0.00009 2.65989 R20 2.06067 0.00001 -0.00007 0.00011 0.00004 2.06071 R21 2.05702 0.00002 0.00001 0.00010 0.00010 2.05712 R22 2.05967 0.00000 0.00005 -0.00009 -0.00004 2.05963 R23 4.62452 -0.00004 -0.00234 -0.00051 -0.00284 4.62167 R24 4.48574 0.00001 -0.00023 -0.00027 -0.00050 4.48524 A1 1.80871 0.00001 0.00032 0.00002 0.00033 1.80905 A2 2.06319 0.00004 0.00066 -0.00004 0.00062 2.06381 A3 2.05861 0.00003 -0.00010 0.00024 0.00014 2.05875 A4 1.61015 0.00002 0.00039 0.00000 0.00038 1.61053 A5 2.25808 0.00001 0.00068 0.00007 0.00075 2.25883 A6 1.96359 -0.00005 -0.00045 -0.00005 -0.00049 1.96310 A7 1.51668 -0.00003 -0.00078 -0.00024 -0.00102 1.51566 A8 1.54660 -0.00006 -0.00136 -0.00018 -0.00154 1.54506 A9 2.17131 -0.00001 0.00033 -0.00004 0.00029 2.17160 A10 1.45211 -0.00001 0.00022 -0.00015 0.00007 1.45217 A11 0.76980 -0.00001 0.00013 0.00006 0.00020 0.77000 A12 2.09341 0.00000 -0.00018 -0.00020 -0.00037 2.09304 A13 2.05374 0.00000 -0.00006 -0.00002 -0.00008 2.05366 A14 2.05374 0.00000 -0.00006 -0.00002 -0.00008 2.05366 A15 1.80871 0.00001 0.00032 0.00002 0.00033 1.80905 A16 1.61015 0.00002 0.00039 0.00000 0.00038 1.61053 A17 2.25808 0.00001 0.00068 0.00007 0.00075 2.25883 A18 2.06319 0.00004 0.00066 -0.00004 0.00062 2.06381 A19 2.05861 0.00003 -0.00010 0.00024 0.00014 2.05875 A20 0.76980 -0.00001 0.00013 0.00006 0.00020 0.77000 A21 1.51668 -0.00003 -0.00078 -0.00024 -0.00102 1.51566 A22 2.17131 -0.00001 0.00033 -0.00004 0.00029 2.17160 A23 1.54660 -0.00006 -0.00136 -0.00018 -0.00154 1.54506 A24 1.45211 -0.00001 0.00022 -0.00015 0.00007 1.45217 A25 1.96359 -0.00005 -0.00045 -0.00005 -0.00049 1.96310 A26 1.80871 0.00001 0.00032 0.00002 0.00033 1.80905 A27 2.25808 0.00001 0.00068 0.00007 0.00075 2.25883 A28 1.61015 0.00002 0.00039 0.00000 0.00038 1.61053 A29 2.05861 0.00003 -0.00010 0.00024 0.00014 2.05875 A30 2.06319 0.00004 0.00066 -0.00004 0.00062 2.06381 A31 0.76980 -0.00001 0.00013 0.00006 0.00020 0.77000 A32 1.45211 -0.00001 0.00022 -0.00015 0.00007 1.45217 A33 1.54660 -0.00006 -0.00136 -0.00018 -0.00154 1.54506 A34 2.17131 -0.00001 0.00033 -0.00004 0.00029 2.17160 A35 1.51668 -0.00003 -0.00078 -0.00024 -0.00102 1.51566 A36 1.96359 -0.00005 -0.00045 -0.00005 -0.00049 1.96310 A37 2.09341 0.00000 -0.00018 -0.00020 -0.00037 2.09304 A38 2.05374 0.00000 -0.00006 -0.00002 -0.00008 2.05366 A39 2.05374 0.00000 -0.00006 -0.00002 -0.00008 2.05366 A40 1.80871 0.00001 0.00032 0.00002 0.00033 1.80905 A41 2.05861 0.00003 -0.00010 0.00024 0.00014 2.05875 A42 2.06319 0.00004 0.00066 -0.00004 0.00062 2.06381 A43 2.25808 0.00001 0.00068 0.00007 0.00075 2.25883 A44 1.61015 0.00002 0.00039 0.00000 0.00038 1.61053 A45 1.96359 -0.00005 -0.00045 -0.00005 -0.00049 1.96310 A46 1.45211 -0.00001 0.00022 -0.00015 0.00007 1.45217 A47 2.17131 -0.00001 0.00033 -0.00004 0.00029 2.17160 A48 1.54660 -0.00006 -0.00136 -0.00018 -0.00154 1.54506 A49 1.51668 -0.00003 -0.00078 -0.00024 -0.00102 1.51566 A50 0.76980 -0.00001 0.00013 0.00006 0.00020 0.77000 D1 1.13783 -0.00001 -0.00054 0.00007 -0.00047 1.13736 D2 -1.56950 0.00001 0.00019 0.00068 0.00086 -1.56863 D3 3.10115 -0.00003 -0.00117 -0.00014 -0.00130 3.09984 D4 0.39382 0.00000 -0.00043 0.00046 0.00003 0.39386 D5 -0.72237 -0.00001 -0.00114 0.00006 -0.00108 -0.72345 D6 2.85349 0.00001 -0.00041 0.00067 0.00026 2.85375 D7 1.57067 0.00000 -0.00049 0.00013 -0.00036 1.57030 D8 -1.13666 0.00002 0.00024 0.00073 0.00098 -1.13568 D9 1.11359 0.00001 -0.00037 0.00012 -0.00025 1.11334 D10 -1.59373 0.00003 0.00036 0.00073 0.00109 -1.59264 D11 -0.94306 0.00001 0.00011 -0.00021 -0.00010 -0.94316 D12 -1.13783 0.00001 0.00054 -0.00007 0.00047 -1.13736 D13 -1.57067 0.00000 0.00049 -0.00013 0.00036 -1.57030 D14 -1.11359 -0.00001 0.00037 -0.00012 0.00025 -1.11334 D15 -3.10115 0.00003 0.00117 0.00014 0.00130 -3.09984 D16 0.72237 0.00001 0.00114 -0.00006 0.00108 0.72345 D17 1.56950 -0.00001 -0.00019 -0.00068 -0.00086 1.56863 D18 1.13666 -0.00002 -0.00024 -0.00073 -0.00098 1.13568 D19 1.59373 -0.00003 -0.00036 -0.00073 -0.00109 1.59264 D20 -0.39382 0.00000 0.00043 -0.00046 -0.00003 -0.39386 D21 -2.85349 -0.00001 0.00041 -0.00067 -0.00026 -2.85375 D22 0.94306 -0.00001 -0.00011 0.00021 0.00010 0.94316 D23 1.13783 -0.00001 -0.00054 0.00007 -0.00047 1.13736 D24 -1.56950 0.00001 0.00019 0.00068 0.00086 -1.56863 D25 1.11359 0.00001 -0.00037 0.00012 -0.00025 1.11334 D26 -1.59373 0.00003 0.00036 0.00073 0.00109 -1.59264 D27 1.57067 0.00000 -0.00049 0.00013 -0.00036 1.57030 D28 -1.13666 0.00002 0.00024 0.00073 0.00098 -1.13568 D29 -0.72237 -0.00001 -0.00114 0.00006 -0.00108 -0.72345 D30 2.85349 0.00001 -0.00041 0.00067 0.00026 2.85375 D31 3.10115 -0.00003 -0.00117 -0.00014 -0.00130 3.09984 D32 0.39382 0.00000 -0.00043 0.00046 0.00003 0.39386 D33 -1.13783 0.00001 0.00054 -0.00007 0.00047 -1.13736 D34 0.72237 0.00001 0.00114 -0.00006 0.00108 0.72345 D35 -3.10115 0.00003 0.00117 0.00014 0.00130 -3.09984 D36 -1.11359 -0.00001 0.00037 -0.00012 0.00025 -1.11334 D37 -1.57067 0.00000 0.00049 -0.00013 0.00036 -1.57030 D38 1.56950 -0.00001 -0.00019 -0.00068 -0.00086 1.56863 D39 -2.85349 -0.00001 0.00041 -0.00067 -0.00026 -2.85375 D40 -0.39382 0.00000 0.00043 -0.00046 -0.00003 -0.39386 D41 1.59373 -0.00003 -0.00036 -0.00073 -0.00109 1.59264 D42 1.13666 -0.00002 -0.00024 -0.00073 -0.00098 1.13568 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002689 0.001800 NO RMS Displacement 0.000557 0.001200 YES Predicted change in Energy=-5.245281D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003592 0.983734 -1.218499 2 6 0 -0.626180 1.313649 0.000000 3 6 0 -0.003592 0.983734 1.218499 4 6 0 0.003592 -0.983734 -1.218499 5 6 0 0.626180 -1.313649 0.000000 6 6 0 0.003592 -0.983734 1.218499 7 1 0 -0.527968 1.216254 -2.145249 8 1 0 -1.710739 1.427152 0.000000 9 1 0 1.710739 -1.427152 0.000000 10 1 0 -1.071463 -1.134409 1.299530 11 1 0 0.527968 -1.216254 2.145249 12 1 0 1.071463 1.134409 -1.299530 13 1 0 -0.527968 1.216254 2.145249 14 1 0 1.071463 1.134409 1.299530 15 1 0 -1.071463 -1.134409 -1.299530 16 1 0 0.527968 -1.216254 -2.145249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407551 0.000000 3 C 2.436998 1.407551 0.000000 4 C 1.967482 2.675691 3.132083 0.000000 5 C 2.675691 2.910516 2.675691 1.407551 0.000000 6 C 3.132083 2.675691 1.967482 2.436998 1.407551 7 H 1.089908 2.149703 3.412306 2.445684 3.512059 8 H 2.143760 1.090482 2.143760 3.199381 3.601830 9 H 3.199381 3.601830 3.199381 2.143760 1.090482 10 H 3.459386 2.807142 2.373488 2.742065 2.145436 11 H 4.054295 3.512059 2.445684 3.412306 2.149703 12 H 1.088583 2.145436 2.742065 2.373488 2.807142 13 H 3.412306 2.149703 1.089908 4.054295 3.512059 14 H 2.742065 2.145436 1.088583 3.459386 2.807142 15 H 2.373488 2.807142 3.459386 1.088583 2.145436 16 H 2.445684 3.512059 4.054295 1.089908 2.149703 6 7 8 9 10 6 C 0.000000 7 H 4.054295 0.000000 8 H 3.199381 2.458763 0.000000 9 H 2.143760 4.074493 4.455733 0.000000 10 H 1.088583 4.205652 2.942626 3.084659 0.000000 11 H 1.089908 5.043854 4.074493 2.458763 1.811110 12 H 3.459386 1.811110 3.084659 2.942626 4.061377 13 H 2.445684 4.290497 2.458763 4.074493 2.556608 14 H 2.373488 3.798866 3.084659 2.942626 3.120844 15 H 2.742065 2.556608 2.942626 3.084659 2.599061 16 H 3.412306 2.651811 4.074493 2.458763 3.798866 11 12 13 14 15 11 H 0.000000 12 H 4.205652 0.000000 13 H 2.651811 3.798866 0.000000 14 H 2.556608 2.599061 1.811110 0.000000 15 H 3.798866 3.120844 4.205652 4.061377 0.000000 16 H 4.290497 2.556608 5.043854 4.205652 1.811110 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.983741 1.218499 2 6 0 0.621379 1.315927 0.000000 3 6 0 0.000000 0.983741 -1.218499 4 6 0 0.000000 -0.983741 1.218499 5 6 0 -0.621379 -1.315927 0.000000 6 6 0 0.000000 -0.983741 -1.218499 7 1 0 0.523523 1.218174 2.145249 8 1 0 1.705516 1.433389 0.000000 9 1 0 -1.705516 -1.433389 0.000000 10 1 0 1.075598 -1.130489 -1.299530 11 1 0 -0.523523 -1.218174 -2.145249 12 1 0 -1.075598 1.130489 1.299530 13 1 0 0.523523 1.218174 -2.145249 14 1 0 -1.075598 1.130489 -1.299530 15 1 0 1.075598 -1.130489 1.299530 16 1 0 -0.523523 -1.218174 2.145249 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5157286 4.0695364 2.4589489 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6194616249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758687. SCF Done: E(RB3LYP) = -234.556931938 A.U. after 7 cycles Convg = 0.3418D-08 -V/T = 2.0102 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 0.000013710 0.000014688 0.000025887 2 6 0.000008393 0.000073508 0.000000000 3 6 0.000013710 0.000014688 -0.000025887 4 6 -0.000013710 -0.000014688 0.000025887 5 6 -0.000008393 -0.000073508 0.000000000 6 6 -0.000013710 -0.000014688 -0.000025887 7 1 0.000001389 -0.000016660 -0.000006075 8 1 -0.000007407 -0.000063280 0.000000000 9 1 0.000007407 0.000063280 0.000000000 10 1 -0.000002226 0.000014788 0.000012521 11 1 -0.000001389 0.000016660 0.000006075 12 1 0.000002226 -0.000014788 -0.000012521 13 1 0.000001389 -0.000016660 0.000006075 14 1 0.000002226 -0.000014788 0.000012521 15 1 -0.000002226 0.000014788 -0.000012521 16 1 -0.000001389 0.000016660 -0.000006075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073508 RMS 0.000023340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016051 RMS 0.000007064 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -9.74D-07 DEPred=-5.25D-07 R= 1.86D+00 Trust test= 1.86D+00 RLast= 9.02D-03 DXMaxT set to 4.13D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00389 0.01685 0.02282 0.02383 0.03148 Eigenvalues --- 0.03227 0.03317 0.05052 0.05373 0.05417 Eigenvalues --- 0.05765 0.06160 0.06469 0.06699 0.07883 Eigenvalues --- 0.10006 0.10774 0.10775 0.10815 0.13827 Eigenvalues --- 0.13860 0.13950 0.14208 0.14891 0.15107 Eigenvalues --- 0.15311 0.15439 0.18095 0.28329 0.28338 Eigenvalues --- 0.30697 0.30916 0.30924 0.31885 0.32344 Eigenvalues --- 0.33431 0.36506 0.36800 0.41740 0.44746 Eigenvalues --- 0.47377 0.51605 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.67982815D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.75341 -0.95731 0.27241 -0.07954 0.01103 Iteration 1 RMS(Cart)= 0.00027720 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000030 ClnCor: largest displacement from symmetrization is 1.06D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65989 -0.00001 -0.00015 0.00009 -0.00006 2.65983 R2 3.71800 0.00001 0.00011 -0.00005 0.00006 3.71806 R3 2.05963 0.00000 -0.00008 0.00007 0.00000 2.05963 R4 2.05712 0.00000 0.00004 -0.00002 0.00001 2.05714 R5 4.48524 0.00000 0.00009 -0.00001 0.00008 4.48532 R6 4.62167 -0.00001 -0.00053 -0.00010 -0.00063 4.62104 R7 2.65989 -0.00001 -0.00015 0.00009 -0.00006 2.65983 R8 2.06071 0.00000 0.00004 -0.00002 0.00002 2.06073 R9 3.71800 0.00001 0.00011 -0.00005 0.00006 3.71806 R10 4.48524 0.00000 0.00009 -0.00001 0.00008 4.48532 R11 4.62167 -0.00001 -0.00053 -0.00010 -0.00063 4.62104 R12 2.05963 0.00000 -0.00008 0.00007 0.00000 2.05963 R13 2.05712 0.00000 0.00004 -0.00002 0.00001 2.05714 R14 2.65989 -0.00001 -0.00015 0.00009 -0.00006 2.65983 R15 4.62167 -0.00001 -0.00053 -0.00010 -0.00063 4.62104 R16 4.48524 0.00000 0.00009 -0.00001 0.00008 4.48532 R17 2.05712 0.00000 0.00004 -0.00002 0.00001 2.05714 R18 2.05963 0.00000 -0.00008 0.00007 0.00000 2.05963 R19 2.65989 -0.00001 -0.00015 0.00009 -0.00006 2.65983 R20 2.06071 0.00000 0.00004 -0.00002 0.00002 2.06073 R21 2.05712 0.00000 0.00004 -0.00002 0.00001 2.05714 R22 2.05963 0.00000 -0.00008 0.00007 0.00000 2.05963 R23 4.62167 -0.00001 -0.00053 -0.00010 -0.00063 4.62104 R24 4.48524 0.00000 0.00009 -0.00001 0.00008 4.48532 A1 1.80905 0.00000 -0.00004 0.00003 -0.00001 1.80904 A2 2.06381 0.00000 0.00021 -0.00005 0.00016 2.06396 A3 2.05875 0.00001 0.00024 -0.00003 0.00021 2.05896 A4 1.61053 0.00000 0.00006 0.00001 0.00007 1.61059 A5 2.25883 0.00000 0.00004 0.00006 0.00010 2.25893 A6 1.96310 -0.00001 -0.00019 0.00009 -0.00010 1.96300 A7 1.51566 -0.00001 -0.00040 -0.00006 -0.00046 1.51521 A8 1.54506 -0.00001 -0.00043 -0.00003 -0.00046 1.54461 A9 2.17160 0.00000 -0.00005 0.00003 -0.00003 2.17157 A10 1.45217 -0.00001 -0.00012 0.00000 -0.00012 1.45206 A11 0.77000 0.00000 -0.00002 0.00005 0.00003 0.77002 A12 2.09304 0.00000 0.00001 -0.00005 -0.00003 2.09301 A13 2.05366 0.00000 -0.00014 -0.00005 -0.00019 2.05347 A14 2.05366 0.00000 -0.00014 -0.00005 -0.00019 2.05347 A15 1.80905 0.00000 -0.00004 0.00003 -0.00001 1.80904 A16 1.61053 0.00000 0.00006 0.00001 0.00007 1.61059 A17 2.25883 0.00000 0.00004 0.00006 0.00010 2.25893 A18 2.06381 0.00000 0.00021 -0.00005 0.00016 2.06396 A19 2.05875 0.00001 0.00024 -0.00003 0.00021 2.05896 A20 0.77000 0.00000 -0.00002 0.00005 0.00003 0.77002 A21 1.51566 -0.00001 -0.00040 -0.00006 -0.00046 1.51521 A22 2.17160 0.00000 -0.00005 0.00003 -0.00003 2.17157 A23 1.54506 -0.00001 -0.00043 -0.00003 -0.00046 1.54461 A24 1.45217 -0.00001 -0.00012 0.00000 -0.00012 1.45206 A25 1.96310 -0.00001 -0.00019 0.00009 -0.00010 1.96300 A26 1.80905 0.00000 -0.00004 0.00003 -0.00001 1.80904 A27 2.25883 0.00000 0.00004 0.00006 0.00010 2.25893 A28 1.61053 0.00000 0.00006 0.00001 0.00007 1.61059 A29 2.05875 0.00001 0.00024 -0.00003 0.00021 2.05896 A30 2.06381 0.00000 0.00021 -0.00005 0.00016 2.06396 A31 0.77000 0.00000 -0.00002 0.00005 0.00003 0.77002 A32 1.45217 -0.00001 -0.00012 0.00000 -0.00012 1.45206 A33 1.54506 -0.00001 -0.00043 -0.00003 -0.00046 1.54461 A34 2.17160 0.00000 -0.00005 0.00003 -0.00003 2.17157 A35 1.51566 -0.00001 -0.00040 -0.00006 -0.00046 1.51521 A36 1.96310 -0.00001 -0.00019 0.00009 -0.00010 1.96300 A37 2.09304 0.00000 0.00001 -0.00005 -0.00003 2.09301 A38 2.05366 0.00000 -0.00014 -0.00005 -0.00019 2.05347 A39 2.05366 0.00000 -0.00014 -0.00005 -0.00019 2.05347 A40 1.80905 0.00000 -0.00004 0.00003 -0.00001 1.80904 A41 2.05875 0.00001 0.00024 -0.00003 0.00021 2.05896 A42 2.06381 0.00000 0.00021 -0.00005 0.00016 2.06396 A43 2.25883 0.00000 0.00004 0.00006 0.00010 2.25893 A44 1.61053 0.00000 0.00006 0.00001 0.00007 1.61059 A45 1.96310 -0.00001 -0.00019 0.00009 -0.00010 1.96300 A46 1.45217 -0.00001 -0.00012 0.00000 -0.00012 1.45206 A47 2.17160 0.00000 -0.00005 0.00003 -0.00003 2.17157 A48 1.54506 -0.00001 -0.00043 -0.00003 -0.00046 1.54461 A49 1.51566 -0.00001 -0.00040 -0.00006 -0.00046 1.51521 A50 0.77000 0.00000 -0.00002 0.00005 0.00003 0.77002 D1 1.13736 0.00000 0.00006 -0.00003 0.00004 1.13739 D2 -1.56863 0.00001 0.00074 0.00037 0.00112 -1.56751 D3 3.09984 -0.00001 -0.00031 -0.00011 -0.00041 3.09943 D4 0.39386 0.00000 0.00037 0.00029 0.00067 0.39452 D5 -0.72345 0.00000 0.00001 -0.00007 -0.00006 -0.72350 D6 2.85375 0.00001 0.00069 0.00033 0.00102 2.85477 D7 1.57030 0.00000 0.00011 -0.00004 0.00007 1.57037 D8 -1.13568 0.00002 0.00079 0.00036 0.00115 -1.13454 D9 1.11334 0.00000 0.00010 -0.00006 0.00005 1.11339 D10 -1.59264 0.00001 0.00078 0.00034 0.00113 -1.59152 D11 -0.94316 0.00000 -0.00002 -0.00003 -0.00005 -0.94321 D12 -1.13736 0.00000 -0.00006 0.00003 -0.00004 -1.13739 D13 -1.57030 0.00000 -0.00011 0.00004 -0.00007 -1.57037 D14 -1.11334 0.00000 -0.00010 0.00006 -0.00005 -1.11339 D15 -3.09984 0.00001 0.00031 0.00011 0.00041 -3.09943 D16 0.72345 0.00000 -0.00001 0.00007 0.00006 0.72350 D17 1.56863 -0.00001 -0.00074 -0.00037 -0.00112 1.56751 D18 1.13568 -0.00002 -0.00079 -0.00036 -0.00115 1.13454 D19 1.59264 -0.00001 -0.00078 -0.00034 -0.00113 1.59152 D20 -0.39386 0.00000 -0.00037 -0.00029 -0.00067 -0.39452 D21 -2.85375 -0.00001 -0.00069 -0.00033 -0.00102 -2.85477 D22 0.94316 0.00000 0.00002 0.00003 0.00005 0.94321 D23 1.13736 0.00000 0.00006 -0.00003 0.00004 1.13739 D24 -1.56863 0.00001 0.00074 0.00037 0.00112 -1.56751 D25 1.11334 0.00000 0.00010 -0.00006 0.00005 1.11339 D26 -1.59264 0.00001 0.00078 0.00034 0.00113 -1.59152 D27 1.57030 0.00000 0.00011 -0.00004 0.00007 1.57037 D28 -1.13568 0.00002 0.00079 0.00036 0.00115 -1.13454 D29 -0.72345 0.00000 0.00001 -0.00007 -0.00006 -0.72350 D30 2.85375 0.00001 0.00069 0.00033 0.00102 2.85477 D31 3.09984 -0.00001 -0.00031 -0.00011 -0.00041 3.09943 D32 0.39386 0.00000 0.00037 0.00029 0.00067 0.39452 D33 -1.13736 0.00000 -0.00006 0.00003 -0.00004 -1.13739 D34 0.72345 0.00000 -0.00001 0.00007 0.00006 0.72350 D35 -3.09984 0.00001 0.00031 0.00011 0.00041 -3.09943 D36 -1.11334 0.00000 -0.00010 0.00006 -0.00005 -1.11339 D37 -1.57030 0.00000 -0.00011 0.00004 -0.00007 -1.57037 D38 1.56863 -0.00001 -0.00074 -0.00037 -0.00112 1.56751 D39 -2.85375 -0.00001 -0.00069 -0.00033 -0.00102 -2.85477 D40 -0.39386 0.00000 -0.00037 -0.00029 -0.00067 -0.39452 D41 1.59264 -0.00001 -0.00078 -0.00034 -0.00113 1.59152 D42 1.13568 -0.00002 -0.00079 -0.00036 -0.00115 1.13454 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001568 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-1.135493D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4076 -DE/DX = 0.0 ! ! R2 R(1,4) 1.9675 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0899 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0886 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3735 -DE/DX = 0.0 ! ! R6 R(1,16) 2.4457 -DE/DX = 0.0 ! ! R7 R(2,3) 1.4076 -DE/DX = 0.0 ! ! R8 R(2,8) 1.0905 -DE/DX = 0.0 ! ! R9 R(3,6) 1.9675 -DE/DX = 0.0 ! ! R10 R(3,10) 2.3735 -DE/DX = 0.0 ! ! R11 R(3,11) 2.4457 -DE/DX = 0.0 ! ! R12 R(3,13) 1.0899 -DE/DX = 0.0 ! ! R13 R(3,14) 1.0886 -DE/DX = 0.0 ! ! R14 R(4,5) 1.4076 -DE/DX = 0.0 ! ! R15 R(4,7) 2.4457 -DE/DX = 0.0 ! ! R16 R(4,12) 2.3735 -DE/DX = 0.0 ! ! R17 R(4,15) 1.0886 -DE/DX = 0.0 ! ! R18 R(4,16) 1.0899 -DE/DX = 0.0 ! ! R19 R(5,6) 1.4076 -DE/DX = 0.0 ! ! R20 R(5,9) 1.0905 -DE/DX = 0.0 ! ! R21 R(6,10) 1.0886 -DE/DX = 0.0 ! ! R22 R(6,11) 1.0899 -DE/DX = 0.0 ! ! R23 R(6,13) 2.4457 -DE/DX = 0.0 ! ! R24 R(6,14) 2.3735 -DE/DX = 0.0 ! ! A1 A(2,1,4) 103.6507 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.2475 -DE/DX = 0.0 ! ! A3 A(2,1,12) 117.9577 -DE/DX = 0.0 ! ! A4 A(2,1,15) 92.2764 -DE/DX = 0.0 ! ! A5 A(2,1,16) 129.4212 -DE/DX = 0.0 ! ! A6 A(7,1,12) 112.4773 -DE/DX = 0.0 ! ! A7 A(7,1,15) 86.8411 -DE/DX = 0.0 ! ! A8 A(7,1,16) 88.5256 -DE/DX = 0.0 ! ! A9 A(12,1,15) 124.4236 -DE/DX = 0.0 ! ! A10 A(12,1,16) 83.2035 -DE/DX = 0.0 ! ! A11 A(15,1,16) 44.1175 -DE/DX = 0.0 ! ! A12 A(1,2,3) 119.9226 -DE/DX = 0.0 ! ! A13 A(1,2,8) 117.6658 -DE/DX = 0.0 ! ! A14 A(3,2,8) 117.6658 -DE/DX = 0.0 ! ! A15 A(2,3,6) 103.6507 -DE/DX = 0.0 ! ! A16 A(2,3,10) 92.2764 -DE/DX = 0.0 ! ! A17 A(2,3,11) 129.4212 -DE/DX = 0.0 ! ! A18 A(2,3,13) 118.2475 -DE/DX = 0.0 ! ! A19 A(2,3,14) 117.9577 -DE/DX = 0.0 ! ! A20 A(10,3,11) 44.1175 -DE/DX = 0.0 ! ! A21 A(10,3,13) 86.8411 -DE/DX = 0.0 ! ! A22 A(10,3,14) 124.4236 -DE/DX = 0.0 ! ! A23 A(11,3,13) 88.5256 -DE/DX = 0.0 ! ! A24 A(11,3,14) 83.2035 -DE/DX = 0.0 ! ! A25 A(13,3,14) 112.4773 -DE/DX = 0.0 ! ! A26 A(1,4,5) 103.6507 -DE/DX = 0.0 ! ! A27 A(5,4,7) 129.4212 -DE/DX = 0.0 ! ! A28 A(5,4,12) 92.2764 -DE/DX = 0.0 ! ! A29 A(5,4,15) 117.9577 -DE/DX = 0.0 ! ! A30 A(5,4,16) 118.2475 -DE/DX = 0.0 ! ! A31 A(7,4,12) 44.1175 -DE/DX = 0.0 ! ! A32 A(7,4,15) 83.2035 -DE/DX = 0.0 ! ! A33 A(7,4,16) 88.5256 -DE/DX = 0.0 ! ! A34 A(12,4,15) 124.4236 -DE/DX = 0.0 ! ! A35 A(12,4,16) 86.8411 -DE/DX = 0.0 ! ! A36 A(15,4,16) 112.4773 -DE/DX = 0.0 ! ! A37 A(4,5,6) 119.9226 -DE/DX = 0.0 ! ! A38 A(4,5,9) 117.6658 -DE/DX = 0.0 ! ! A39 A(6,5,9) 117.6658 -DE/DX = 0.0 ! ! A40 A(3,6,5) 103.6507 -DE/DX = 0.0 ! ! A41 A(5,6,10) 117.9577 -DE/DX = 0.0 ! ! A42 A(5,6,11) 118.2475 -DE/DX = 0.0 ! ! A43 A(5,6,13) 129.4212 -DE/DX = 0.0 ! ! A44 A(5,6,14) 92.2764 -DE/DX = 0.0 ! ! A45 A(10,6,11) 112.4773 -DE/DX = 0.0 ! ! A46 A(10,6,13) 83.2035 -DE/DX = 0.0 ! ! A47 A(10,6,14) 124.4236 -DE/DX = 0.0 ! ! A48 A(11,6,13) 88.5256 -DE/DX = 0.0 ! ! A49 A(11,6,14) 86.8411 -DE/DX = 0.0 ! ! A50 A(13,6,14) 44.1175 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 65.1657 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -89.8759 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.6079 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 22.5663 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -41.4504 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 163.508 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 89.9718 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) -65.0698 -DE/DX = 0.0 ! ! D9 D(16,1,2,3) 63.7898 -DE/DX = 0.0 ! ! D10 D(16,1,2,8) -91.2518 -DE/DX = 0.0 ! ! D11 D(2,1,4,5) -54.039 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) -65.1657 -DE/DX = 0.0 ! ! D13 D(1,2,3,10) -89.9718 -DE/DX = 0.0 ! ! D14 D(1,2,3,11) -63.7898 -DE/DX = 0.0 ! ! D15 D(1,2,3,13) -177.6079 -DE/DX = 0.0 ! ! D16 D(1,2,3,14) 41.4504 -DE/DX = 0.0 ! ! D17 D(8,2,3,6) 89.8759 -DE/DX = 0.0 ! ! D18 D(8,2,3,10) 65.0698 -DE/DX = 0.0 ! ! D19 D(8,2,3,11) 91.2518 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -22.5663 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -163.508 -DE/DX = 0.0 ! ! D22 D(2,3,6,5) 54.039 -DE/DX = 0.0 ! ! D23 D(1,4,5,6) 65.1657 -DE/DX = 0.0 ! ! D24 D(1,4,5,9) -89.8759 -DE/DX = 0.0 ! ! D25 D(7,4,5,6) 63.7898 -DE/DX = 0.0 ! ! D26 D(7,4,5,9) -91.2518 -DE/DX = 0.0 ! ! D27 D(12,4,5,6) 89.9718 -DE/DX = 0.0 ! ! D28 D(12,4,5,9) -65.0698 -DE/DX = 0.0 ! ! D29 D(15,4,5,6) -41.4504 -DE/DX = 0.0 ! ! D30 D(15,4,5,9) 163.508 -DE/DX = 0.0 ! ! D31 D(16,4,5,6) 177.6079 -DE/DX = 0.0 ! ! D32 D(16,4,5,9) 22.5663 -DE/DX = 0.0 ! ! D33 D(4,5,6,3) -65.1657 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 41.4504 -DE/DX = 0.0 ! ! D35 D(4,5,6,11) -177.6079 -DE/DX = 0.0 ! ! D36 D(4,5,6,13) -63.7898 -DE/DX = 0.0 ! ! D37 D(4,5,6,14) -89.9718 -DE/DX = 0.0 ! ! D38 D(9,5,6,3) 89.8759 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) -163.508 -DE/DX = 0.0 ! ! D40 D(9,5,6,11) -22.5663 -DE/DX = 0.0 ! ! D41 D(9,5,6,13) 91.2518 -DE/DX = 0.0 ! ! D42 D(9,5,6,14) 65.0698 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003592 0.983734 -1.218499 2 6 0 -0.626180 1.313649 0.000000 3 6 0 -0.003592 0.983734 1.218499 4 6 0 0.003592 -0.983734 -1.218499 5 6 0 0.626180 -1.313649 0.000000 6 6 0 0.003592 -0.983734 1.218499 7 1 0 -0.527968 1.216254 -2.145249 8 1 0 -1.710739 1.427152 0.000000 9 1 0 1.710739 -1.427152 0.000000 10 1 0 -1.071463 -1.134409 1.299530 11 1 0 0.527968 -1.216254 2.145249 12 1 0 1.071463 1.134409 -1.299530 13 1 0 -0.527968 1.216254 2.145249 14 1 0 1.071463 1.134409 1.299530 15 1 0 -1.071463 -1.134409 -1.299530 16 1 0 0.527968 -1.216254 -2.145249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407551 0.000000 3 C 2.436998 1.407551 0.000000 4 C 1.967482 2.675691 3.132083 0.000000 5 C 2.675691 2.910516 2.675691 1.407551 0.000000 6 C 3.132083 2.675691 1.967482 2.436998 1.407551 7 H 1.089908 2.149703 3.412306 2.445684 3.512059 8 H 2.143760 1.090482 2.143760 3.199381 3.601830 9 H 3.199381 3.601830 3.199381 2.143760 1.090482 10 H 3.459386 2.807142 2.373488 2.742065 2.145436 11 H 4.054295 3.512059 2.445684 3.412306 2.149703 12 H 1.088583 2.145436 2.742065 2.373488 2.807142 13 H 3.412306 2.149703 1.089908 4.054295 3.512059 14 H 2.742065 2.145436 1.088583 3.459386 2.807142 15 H 2.373488 2.807142 3.459386 1.088583 2.145436 16 H 2.445684 3.512059 4.054295 1.089908 2.149703 6 7 8 9 10 6 C 0.000000 7 H 4.054295 0.000000 8 H 3.199381 2.458763 0.000000 9 H 2.143760 4.074493 4.455733 0.000000 10 H 1.088583 4.205652 2.942626 3.084659 0.000000 11 H 1.089908 5.043854 4.074493 2.458763 1.811110 12 H 3.459386 1.811110 3.084659 2.942626 4.061377 13 H 2.445684 4.290497 2.458763 4.074493 2.556608 14 H 2.373488 3.798866 3.084659 2.942626 3.120844 15 H 2.742065 2.556608 2.942626 3.084659 2.599061 16 H 3.412306 2.651811 4.074493 2.458763 3.798866 11 12 13 14 15 11 H 0.000000 12 H 4.205652 0.000000 13 H 2.651811 3.798866 0.000000 14 H 2.556608 2.599061 1.811110 0.000000 15 H 3.798866 3.120844 4.205652 4.061377 0.000000 16 H 4.290497 2.556608 5.043854 4.205652 1.811110 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.983741 1.218499 2 6 0 0.621379 1.315927 0.000000 3 6 0 0.000000 0.983741 -1.218499 4 6 0 0.000000 -0.983741 1.218499 5 6 0 -0.621379 -1.315927 0.000000 6 6 0 0.000000 -0.983741 -1.218499 7 1 0 0.523523 1.218174 2.145249 8 1 0 1.705516 1.433389 0.000000 9 1 0 -1.705516 -1.433389 0.000000 10 1 0 1.075598 -1.130489 -1.299530 11 1 0 -0.523523 -1.218174 -2.145249 12 1 0 -1.075598 1.130489 1.299530 13 1 0 0.523523 1.218174 -2.145249 14 1 0 -1.075598 1.130489 -1.299530 15 1 0 1.075598 -1.130489 1.299530 16 1 0 -0.523523 -1.218174 2.145249 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5157286 4.0695364 2.4589489 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18655 -10.18655 -10.18653 -10.18653 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80653 -0.74816 -0.69937 -0.62955 Alpha occ. eigenvalues -- -0.55618 -0.54151 -0.46977 -0.44890 -0.43217 Alpha occ. eigenvalues -- -0.40019 -0.37173 -0.36422 -0.35748 -0.34733 Alpha occ. eigenvalues -- -0.33446 -0.26417 -0.19345 Alpha virt. eigenvalues -- -0.01129 0.06358 0.10949 0.11182 0.13041 Alpha virt. eigenvalues -- 0.14653 0.15210 0.15422 0.18924 0.19156 Alpha virt. eigenvalues -- 0.19791 0.19921 0.22325 0.30418 0.31677 Alpha virt. eigenvalues -- 0.35227 0.35272 0.50252 0.51132 0.51632 Alpha virt. eigenvalues -- 0.52416 0.57510 0.57634 0.60938 0.62559 Alpha virt. eigenvalues -- 0.63437 0.64911 0.66898 0.74324 0.74740 Alpha virt. eigenvalues -- 0.79544 0.80636 0.81039 0.83899 0.85956 Alpha virt. eigenvalues -- 0.86126 0.87832 0.90598 0.93791 0.94173 Alpha virt. eigenvalues -- 0.94246 0.96060 0.97653 1.04796 1.16505 Alpha virt. eigenvalues -- 1.17974 1.22218 1.24504 1.37520 1.39605 Alpha virt. eigenvalues -- 1.40520 1.52923 1.56351 1.58466 1.71483 Alpha virt. eigenvalues -- 1.73407 1.74582 1.80047 1.80946 1.89221 Alpha virt. eigenvalues -- 1.95336 2.01564 2.04019 2.08507 2.08583 Alpha virt. eigenvalues -- 2.09175 2.24226 2.24526 2.26415 2.27474 Alpha virt. eigenvalues -- 2.28720 2.29571 2.30980 2.47280 2.51669 Alpha virt. eigenvalues -- 2.58659 2.59399 2.76197 2.79155 2.81304 Alpha virt. eigenvalues -- 2.84689 4.14457 4.25299 4.26639 4.42177 Alpha virt. eigenvalues -- 4.42275 4.50721 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092010 0.552746 -0.047617 0.148873 -0.040038 -0.021640 2 C 0.552746 4.831787 0.552746 -0.040038 -0.055140 -0.040038 3 C -0.047617 0.552746 5.092010 -0.021640 -0.040038 0.148873 4 C 0.148873 -0.040038 -0.021640 5.092010 0.552746 -0.047617 5 C -0.040038 -0.055140 -0.040038 0.552746 4.831787 0.552746 6 C -0.021640 -0.040038 0.148873 -0.047617 0.552746 5.092010 7 H 0.359541 -0.028116 0.005480 -0.009382 0.002172 0.000565 8 H -0.053245 0.377867 -0.053245 -0.001117 -0.000542 -0.001117 9 H -0.001117 -0.000542 -0.001117 -0.053245 0.377867 -0.053245 10 H -0.000151 -0.007676 -0.023433 -0.008055 -0.033085 0.375440 11 H 0.000565 0.002172 -0.009382 0.005480 -0.028116 0.359541 12 H 0.375440 -0.033085 -0.008055 -0.023433 -0.007676 -0.000151 13 H 0.005480 -0.028116 0.359541 0.000565 0.002172 -0.009382 14 H -0.008055 -0.033085 0.375440 -0.000151 -0.007676 -0.023433 15 H -0.023433 -0.007676 -0.000151 0.375440 -0.033085 -0.008055 16 H -0.009382 0.002172 0.000565 0.359541 -0.028116 0.005480 7 8 9 10 11 12 1 C 0.359541 -0.053245 -0.001117 -0.000151 0.000565 0.375440 2 C -0.028116 0.377867 -0.000542 -0.007676 0.002172 -0.033085 3 C 0.005480 -0.053245 -0.001117 -0.023433 -0.009382 -0.008055 4 C -0.009382 -0.001117 -0.053245 -0.008055 0.005480 -0.023433 5 C 0.002172 -0.000542 0.377867 -0.033085 -0.028116 -0.007676 6 C 0.000565 -0.001117 -0.053245 0.375440 0.359541 -0.000151 7 H 0.577449 -0.007261 -0.000048 -0.000044 -0.000002 -0.041738 8 H -0.007261 0.616810 0.000026 0.001517 -0.000048 0.005615 9 H -0.000048 0.000026 0.616810 0.005615 -0.007261 0.001517 10 H -0.000044 0.001517 0.005615 0.575609 -0.041738 0.000066 11 H -0.000002 -0.000048 -0.007261 -0.041738 0.577449 -0.000044 12 H -0.041738 0.005615 0.001517 0.000066 -0.000044 0.575609 13 H -0.000204 -0.007261 -0.000048 -0.002086 -0.000786 -0.000122 14 H -0.000122 0.005615 0.001517 0.002410 -0.002086 0.004807 15 H -0.002086 0.001517 0.005615 0.004807 -0.000122 0.002410 16 H -0.000786 -0.000048 -0.007261 -0.000122 -0.000204 -0.002086 13 14 15 16 1 C 0.005480 -0.008055 -0.023433 -0.009382 2 C -0.028116 -0.033085 -0.007676 0.002172 3 C 0.359541 0.375440 -0.000151 0.000565 4 C 0.000565 -0.000151 0.375440 0.359541 5 C 0.002172 -0.007676 -0.033085 -0.028116 6 C -0.009382 -0.023433 -0.008055 0.005480 7 H -0.000204 -0.000122 -0.002086 -0.000786 8 H -0.007261 0.005615 0.001517 -0.000048 9 H -0.000048 0.001517 0.005615 -0.007261 10 H -0.002086 0.002410 0.004807 -0.000122 11 H -0.000786 -0.002086 -0.000122 -0.000204 12 H -0.000122 0.004807 0.002410 -0.002086 13 H 0.577449 -0.041738 -0.000044 -0.000002 14 H -0.041738 0.575609 0.000066 -0.000044 15 H -0.000044 0.000066 0.575609 -0.041738 16 H -0.000002 -0.000044 -0.041738 0.577449 Mulliken atomic charges: 1 1 C -0.329977 2 C -0.045979 3 C -0.329977 4 C -0.329977 5 C -0.045979 6 C -0.329977 7 H 0.144581 8 H 0.114919 9 H 0.114919 10 H 0.150925 11 H 0.144581 12 H 0.150925 13 H 0.144581 14 H 0.150925 15 H 0.150925 16 H 0.144581 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034470 2 C 0.068940 3 C -0.034470 4 C -0.034470 5 C 0.068940 6 C -0.034470 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.1180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9516 YY= -42.8189 ZZ= -35.5185 XY= -0.0466 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1447 YY= -4.7225 ZZ= 2.5779 XY= -0.0466 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.5617 YYYY= -373.6185 ZZZZ= -319.7928 XXXY= -29.7852 XXXZ= 0.0000 YYYX= -33.7108 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.7080 XXZZ= -71.6965 YYZZ= -110.3400 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.3184 N-N= 2.306194616249D+02 E-N=-1.003374296579D+03 KE= 2.321953053911D+02 Symmetry AG KE= 7.501958829592D+01 Symmetry BG KE= 3.954314920472D+01 Symmetry AU KE= 4.163955270408D+01 Symmetry BU KE= 7.599301518640D+01 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\25-Oct-2012 \0\\# opt b3lyp/6-31g(d)\\Chair optimisation\\0,1\C,-0.0035919724,0.98 3734362,-1.2184990832\C,-0.6261797703,1.3136492456,0.\C,-0.0035919724, 0.983734362,1.2184990832\C,0.0035919724,-0.983734362,-1.2184990832\C,0 .6261797703,-1.3136492456,0.\C,0.0035919724,-0.983734362,1.2184990832\ H,-0.5279679745,1.216254421,-2.1452486115\H,-1.7107385991,1.4271518407 ,0.\H,1.7107385991,-1.4271518407,0.\H,-1.0714631282,-1.1344090591,1.29 9530417\H,0.5279679745,-1.216254421,2.1452486115\H,1.0714631282,1.1344 090591,-1.299530417\H,-0.5279679745,1.216254421,2.1452486115\H,1.07146 31282,1.1344090591,1.299530417\H,-1.0714631282,-1.1344090591,-1.299530 417\H,0.5279679745,-1.216254421,-2.1452486115\\Version=EM64L-G09RevC.0 1\State=1-AG\HF=-234.5569319\RMSD=3.418e-09\RMSF=2.334e-05\Dipole=0.,0 .,0.\Quadrupole=1.5942029,-3.5107718,1.9165688,0.0533023,0.,0.\PG=C02H [SGH(C2H2),X(C4H8)]\\@ EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 4 minutes 15.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 25 14:44:31 2012.