Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64374/Gau-3518.inp -scrdir=/home/scan-user-1/run/64374/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 3519. 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 23-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2797572.cx1b/rwf --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.00002 -0.19864 1.22773 C 0.00002 0.4502 0. H -0.00077 0.34919 2.14951 H 0.00076 -1.27093 1.28948 H -0.00033 1.52591 0. C 0.00002 -0.19864 -1.22773 H -0.00077 0.34919 -2.14951 H 0.00076 -1.27093 -1.28948 C -1.58141 -0.5238 -1.83945 C -1.69074 -1.24354 -0.65694 H -1.57171 -1.01374 -2.7932 H -1.50325 0.5474 -1.8327 H -1.76551 -2.31446 -0.72544 C -1.7103 -0.67136 0.60818 H -1.79738 -1.27209 1.49211 H -1.63862 0.39242 0.73804 The following ModRedundant input section has been read: B 1 14 F B 6 9 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3886 estimate D2E/DX2 ! ! R2 R(1,3) 1.0723 estimate D2E/DX2 ! ! R3 R(1,4) 1.0741 estimate D2E/DX2 ! ! R4 R(1,14) 1.8795 Frozen ! ! R5 R(1,16) 1.8095 estimate D2E/DX2 ! ! R6 R(2,5) 1.0757 estimate D2E/DX2 ! ! R7 R(2,6) 1.3886 estimate D2E/DX2 ! ! R8 R(2,16) 1.7981 estimate D2E/DX2 ! ! R9 R(4,14) 1.9368 estimate D2E/DX2 ! ! R10 R(6,7) 1.0723 estimate D2E/DX2 ! ! R11 R(6,8) 1.0741 estimate D2E/DX2 ! ! R12 R(6,9) 1.7265 Frozen ! ! R13 R(6,12) 1.7839 estimate D2E/DX2 ! ! R14 R(7,9) 1.8321 estimate D2E/DX2 ! ! R15 R(8,9) 1.8341 estimate D2E/DX2 ! ! R16 R(8,10) 1.8061 estimate D2E/DX2 ! ! R17 R(9,10) 1.3886 estimate D2E/DX2 ! ! R18 R(9,11) 1.0723 estimate D2E/DX2 ! ! R19 R(9,12) 1.0741 estimate D2E/DX2 ! ! R20 R(10,13) 1.0757 estimate D2E/DX2 ! ! R21 R(10,14) 1.3886 estimate D2E/DX2 ! ! R22 R(14,15) 1.0723 estimate D2E/DX2 ! ! R23 R(14,16) 1.0741 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.4208 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.1518 estimate D2E/DX2 ! ! A3 A(2,1,14) 79.9842 estimate D2E/DX2 ! ! A4 A(3,1,4) 117.4274 estimate D2E/DX2 ! ! A5 A(3,1,14) 114.2798 estimate D2E/DX2 ! ! A6 A(3,1,16) 93.7321 estimate D2E/DX2 ! ! A7 A(4,1,16) 110.0159 estimate D2E/DX2 ! ! A8 A(1,2,5) 117.8558 estimate D2E/DX2 ! ! A9 A(1,2,6) 124.2884 estimate D2E/DX2 ! ! A10 A(5,2,6) 117.8558 estimate D2E/DX2 ! ! A11 A(5,2,16) 91.8245 estimate D2E/DX2 ! ! A12 A(6,2,16) 110.3575 estimate D2E/DX2 ! ! A13 A(2,6,7) 121.4208 estimate D2E/DX2 ! ! A14 A(2,6,8) 121.1518 estimate D2E/DX2 ! ! A15 A(2,6,9) 113.6565 estimate D2E/DX2 ! ! A16 A(2,6,12) 95.9941 estimate D2E/DX2 ! ! A17 A(7,6,8) 117.4274 estimate D2E/DX2 ! ! A18 A(7,6,12) 59.6152 estimate D2E/DX2 ! ! A19 A(8,6,12) 113.4901 estimate D2E/DX2 ! ! A20 A(6,8,10) 87.9417 estimate D2E/DX2 ! ! A21 A(6,9,10) 82.416 estimate D2E/DX2 ! ! A22 A(6,9,11) 113.1359 estimate D2E/DX2 ! ! A23 A(7,9,8) 60.0406 estimate D2E/DX2 ! ! A24 A(7,9,10) 117.3234 estimate D2E/DX2 ! ! A25 A(7,9,11) 93.4044 estimate D2E/DX2 ! ! A26 A(7,9,12) 57.5247 estimate D2E/DX2 ! ! A27 A(8,9,11) 94.1738 estimate D2E/DX2 ! ! A28 A(8,9,12) 109.9749 estimate D2E/DX2 ! ! A29 A(10,9,11) 121.4208 estimate D2E/DX2 ! ! A30 A(10,9,12) 121.1518 estimate D2E/DX2 ! ! A31 A(11,9,12) 117.4274 estimate D2E/DX2 ! ! A32 A(8,10,13) 91.5873 estimate D2E/DX2 ! ! A33 A(8,10,14) 109.7861 estimate D2E/DX2 ! ! A34 A(9,10,13) 117.8558 estimate D2E/DX2 ! ! A35 A(9,10,14) 124.2884 estimate D2E/DX2 ! ! A36 A(13,10,14) 117.8558 estimate D2E/DX2 ! ! A37 A(1,14,10) 113.0251 estimate D2E/DX2 ! ! A38 A(1,14,15) 86.7365 estimate D2E/DX2 ! ! A39 A(4,14,10) 100.3974 estimate D2E/DX2 ! ! A40 A(4,14,15) 66.9425 estimate D2E/DX2 ! ! A41 A(4,14,16) 101.8359 estimate D2E/DX2 ! ! A42 A(10,14,15) 121.4208 estimate D2E/DX2 ! ! A43 A(10,14,16) 121.1518 estimate D2E/DX2 ! ! A44 A(15,14,16) 117.4274 estimate D2E/DX2 ! ! A45 A(2,16,14) 92.4656 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0285 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9504 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.9751 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 0.046 estimate D2E/DX2 ! ! D5 D(14,1,2,5) 112.45 estimate D2E/DX2 ! ! D6 D(14,1,2,6) -67.5289 estimate D2E/DX2 ! ! D7 D(2,1,14,10) 53.0393 estimate D2E/DX2 ! ! D8 D(2,1,14,15) 175.9366 estimate D2E/DX2 ! ! D9 D(3,1,14,10) 173.1114 estimate D2E/DX2 ! ! D10 D(3,1,14,15) -63.9914 estimate D2E/DX2 ! ! D11 D(1,2,6,7) 179.9504 estimate D2E/DX2 ! ! D12 D(1,2,6,8) -0.046 estimate D2E/DX2 ! ! D13 D(1,2,6,9) 89.9399 estimate D2E/DX2 ! ! D14 D(1,2,6,12) 122.0799 estimate D2E/DX2 ! ! D15 D(5,2,6,7) -0.0285 estimate D2E/DX2 ! ! D16 D(5,2,6,8) 179.9751 estimate D2E/DX2 ! ! D17 D(5,2,6,9) -90.039 estimate D2E/DX2 ! ! D18 D(5,2,6,12) -57.899 estimate D2E/DX2 ! ! D19 D(16,2,6,7) 103.534 estimate D2E/DX2 ! ! D20 D(16,2,6,8) -76.4624 estimate D2E/DX2 ! ! D21 D(16,2,6,9) 13.5235 estimate D2E/DX2 ! ! D22 D(16,2,6,12) 45.6635 estimate D2E/DX2 ! ! D23 D(5,2,16,14) 172.0735 estimate D2E/DX2 ! ! D24 D(6,2,16,14) 51.3798 estimate D2E/DX2 ! ! D25 D(2,6,8,10) 69.5978 estimate D2E/DX2 ! ! D26 D(7,6,8,10) -110.3987 estimate D2E/DX2 ! ! D27 D(12,6,8,10) -43.7152 estimate D2E/DX2 ! ! D28 D(2,6,9,10) -59.7247 estimate D2E/DX2 ! ! D29 D(2,6,9,11) 179.2761 estimate D2E/DX2 ! ! D30 D(6,8,10,13) 178.2553 estimate D2E/DX2 ! ! D31 D(6,8,10,14) -61.2989 estimate D2E/DX2 ! ! D32 D(6,9,10,13) -112.5007 estimate D2E/DX2 ! ! D33 D(6,9,10,14) 67.5203 estimate D2E/DX2 ! ! D34 D(7,9,10,13) -113.1721 estimate D2E/DX2 ! ! D35 D(7,9,10,14) 66.849 estimate D2E/DX2 ! ! D36 D(11,9,10,13) 0.0285 estimate D2E/DX2 ! ! D37 D(11,9,10,14) -179.9504 estimate D2E/DX2 ! ! D38 D(12,9,10,13) -179.9751 estimate D2E/DX2 ! ! D39 D(12,9,10,14) 0.046 estimate D2E/DX2 ! ! D40 D(8,10,14,1) -2.1522 estimate D2E/DX2 ! ! D41 D(8,10,14,4) -33.7027 estimate D2E/DX2 ! ! D42 D(8,10,14,15) -102.9384 estimate D2E/DX2 ! ! D43 D(8,10,14,16) 77.0652 estimate D2E/DX2 ! ! D44 D(9,10,14,1) -79.2634 estimate D2E/DX2 ! ! D45 D(9,10,14,4) -110.8139 estimate D2E/DX2 ! ! D46 D(9,10,14,15) 179.9504 estimate D2E/DX2 ! ! D47 D(9,10,14,16) -0.046 estimate D2E/DX2 ! ! D48 D(13,10,14,1) 100.7576 estimate D2E/DX2 ! ! D49 D(13,10,14,4) 69.2072 estimate D2E/DX2 ! ! D50 D(13,10,14,15) -0.0285 estimate D2E/DX2 ! ! D51 D(13,10,14,16) 179.9751 estimate D2E/DX2 ! ! D52 D(4,14,16,2) 47.5824 estimate D2E/DX2 ! ! D53 D(10,14,16,2) -62.4249 estimate D2E/DX2 ! ! D54 D(15,14,16,2) 117.5786 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.000020 -0.198636 1.227729 2 6 0 0.000020 0.450201 0.000000 3 1 0 -0.000772 0.349185 2.149509 4 1 0 0.000758 -1.270925 1.289481 5 1 0 -0.000330 1.525908 0.000000 6 6 0 0.000020 -0.198636 -1.227729 7 1 0 -0.000772 0.349185 -2.149509 8 1 0 0.000758 -1.270925 -1.289481 9 6 0 -1.581408 -0.523796 -1.839447 10 6 0 -1.690744 -1.243539 -0.656940 11 1 0 -1.571710 -1.013740 -2.793202 12 1 0 -1.503246 0.547400 -1.832702 13 1 0 -1.765514 -2.314456 -0.725439 14 6 0 -1.710302 -0.671356 0.608181 15 1 0 -1.797379 -1.272087 1.492108 16 1 0 -1.638624 0.392419 0.738037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388635 0.000000 3 H 1.072281 2.151881 0.000000 4 H 1.074066 2.150590 1.834232 0.000000 5 H 2.116925 1.075707 2.450524 3.079779 0.000000 6 C 2.455458 1.388635 3.421381 2.736083 2.116925 7 H 3.421381 2.151881 4.299018 3.801501 2.450524 8 H 2.736083 2.150590 3.801501 2.578962 3.079779 9 C 3.466153 2.614030 4.378616 3.584919 3.175636 10 C 2.739066 2.481735 3.642654 2.578853 3.310424 11 H 4.393474 3.523555 5.362444 4.382591 4.089135 12 H 3.490361 2.372352 4.260836 3.913612 2.564182 13 H 3.377673 3.359569 4.298212 2.875514 4.288419 14 C 1.879496 2.133771 2.517874 1.936848 2.849888 15 H 2.110174 2.902293 2.507687 1.809518 3.644797 16 H 1.809502 1.798108 2.162564 2.399662 2.124501 6 7 8 9 10 6 C 0.000000 7 H 1.072281 0.000000 8 H 1.074066 1.834232 0.000000 9 C 1.726512 1.832115 1.834097 0.000000 10 C 2.067923 2.760532 1.806111 1.388635 0.000000 11 H 2.363353 2.177097 2.190885 1.072281 2.151881 12 H 1.783921 1.548252 2.421451 1.074066 2.150590 13 H 2.801089 3.498181 2.127632 2.116925 1.075707 14 C 2.553279 3.401302 2.624563 2.455458 1.388635 15 H 3.432267 4.372379 3.312180 3.421381 2.151881 16 H 2.626545 3.319993 3.092752 2.736083 2.150590 11 12 13 14 15 11 H 0.000000 12 H 1.834232 0.000000 13 H 2.450524 3.079779 0.000000 14 C 3.421381 2.736083 2.116925 0.000000 15 H 4.299018 3.801501 2.450524 1.072281 0.000000 16 H 3.801501 2.578962 3.079779 1.074066 1.834232 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.736800 -0.131384 0.268049 2 6 0 0.726930 -0.972101 -0.181023 3 1 0 2.694214 -0.100714 -0.213829 4 1 0 1.587472 0.514204 1.113351 5 1 0 0.934129 -1.596622 -1.032015 6 6 0 -0.533032 -1.059125 0.396238 7 1 0 -1.279810 -1.725004 0.010605 8 1 0 -0.796527 -0.460200 1.247988 9 6 0 -1.681693 0.038894 -0.278872 10 6 0 -0.763279 0.982544 0.161977 11 1 0 -2.654578 -0.043893 0.164330 12 1 0 -1.443286 -0.637070 -1.078780 13 1 0 -1.057601 1.632568 0.966955 14 6 0 0.510038 1.142320 -0.368536 15 1 0 1.182707 1.887985 0.007346 16 1 0 0.858684 0.521856 -1.172954 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4390990 3.9160732 2.7917824 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 245.3627400871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.342870787 A.U. after 15 cycles Convg = 0.4543D-08 -V/T = 1.9962 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18675 -11.18421 -11.16116 -11.15017 -11.14957 Alpha occ. eigenvalues -- -11.14534 -1.18151 -1.05848 -0.98856 -0.85992 Alpha occ. eigenvalues -- -0.80091 -0.77361 -0.67918 -0.65969 -0.64950 Alpha occ. eigenvalues -- -0.59275 -0.54119 -0.53748 -0.51941 -0.49653 Alpha occ. eigenvalues -- -0.44414 -0.30029 -0.24016 Alpha virt. eigenvalues -- 0.12635 0.22958 0.25999 0.27985 0.28257 Alpha virt. eigenvalues -- 0.30678 0.32731 0.34237 0.34896 0.37303 Alpha virt. eigenvalues -- 0.39030 0.41713 0.42720 0.53137 0.55774 Alpha virt. eigenvalues -- 0.59164 0.60037 0.84789 0.87441 0.94373 Alpha virt. eigenvalues -- 0.95169 0.98480 1.00605 1.03066 1.03877 Alpha virt. eigenvalues -- 1.06787 1.09398 1.17198 1.18916 1.24538 Alpha virt. eigenvalues -- 1.27897 1.29959 1.30669 1.31627 1.32824 Alpha virt. eigenvalues -- 1.35526 1.37338 1.40422 1.43352 1.44765 Alpha virt. eigenvalues -- 1.47761 1.60485 1.67467 1.71637 1.76937 Alpha virt. eigenvalues -- 1.82107 2.13303 2.15509 2.24912 2.31678 Alpha virt. eigenvalues -- 2.51301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.539860 0.481780 0.391713 0.411274 -0.037218 -0.099051 2 C 0.481780 5.748349 -0.050390 -0.043011 0.401726 0.431020 3 H 0.391713 -0.050390 0.442286 -0.019029 -0.000626 0.002312 4 H 0.411274 -0.043011 -0.019029 0.444163 0.001519 0.003695 5 H -0.037218 0.401726 -0.000626 0.001519 0.438268 -0.039374 6 C -0.099051 0.431020 0.002312 0.003695 -0.039374 5.913674 7 H 0.002594 -0.044628 -0.000019 -0.000119 0.000141 0.377885 8 H 0.004004 -0.037714 -0.000016 0.001362 0.001700 0.425270 9 C -0.000997 -0.083175 -0.000070 0.000270 0.000063 0.002371 10 C -0.060327 -0.146398 0.001928 -0.011719 0.002939 -0.297895 11 H -0.000074 0.003181 0.000000 0.000010 -0.000023 -0.009997 12 H 0.000201 -0.020015 0.000021 -0.000010 0.002830 -0.112114 13 H 0.000078 0.002313 -0.000010 0.000940 -0.000015 0.001643 14 C -0.090915 -0.257382 -0.002464 -0.058178 0.001899 -0.081919 15 H -0.012858 0.005360 -0.000890 -0.009756 -0.000200 0.003349 16 H -0.103153 -0.090214 -0.000822 0.005675 0.001604 0.000623 7 8 9 10 11 12 1 C 0.002594 0.004004 -0.000997 -0.060327 -0.000074 0.000201 2 C -0.044628 -0.037714 -0.083175 -0.146398 0.003181 -0.020015 3 H -0.000019 -0.000016 -0.000070 0.001928 0.000000 0.000021 4 H -0.000119 0.001362 0.000270 -0.011719 0.000010 -0.000010 5 H 0.000141 0.001700 0.000063 0.002939 -0.000023 0.002830 6 C 0.377885 0.425270 0.002371 -0.297895 -0.009997 -0.112114 7 H 0.499083 -0.010716 -0.056753 0.010658 -0.003924 -0.017401 8 H -0.010716 0.494735 -0.108448 -0.070698 -0.001677 0.011505 9 C -0.056753 -0.108448 5.643381 0.369393 0.397811 0.415189 10 C 0.010658 -0.070698 0.369393 5.766020 -0.048365 -0.034491 11 H -0.003924 -0.001677 0.397811 -0.048365 0.437017 -0.019152 12 H -0.017401 0.011505 0.415189 -0.034491 -0.019152 0.497174 13 H -0.000382 0.002162 -0.040153 0.403572 -0.000474 0.001411 14 C 0.004159 0.000153 -0.102080 0.521657 0.002064 0.003930 15 H -0.000047 -0.000199 0.002680 -0.046092 -0.000022 -0.000118 16 H -0.000385 0.000672 0.005238 -0.045021 -0.000037 0.001547 13 14 15 16 1 C 0.000078 -0.090915 -0.012858 -0.103153 2 C 0.002313 -0.257382 0.005360 -0.090214 3 H -0.000010 -0.002464 -0.000890 -0.000822 4 H 0.000940 -0.058178 -0.009756 0.005675 5 H -0.000015 0.001899 -0.000200 0.001604 6 C 0.001643 -0.081919 0.003349 0.000623 7 H -0.000382 0.004159 -0.000047 -0.000385 8 H 0.002162 0.000153 -0.000199 0.000672 9 C -0.040153 -0.102080 0.002680 0.005238 10 C 0.403572 0.521657 -0.046092 -0.045021 11 H -0.000474 0.002064 -0.000022 -0.000037 12 H 0.001411 0.003930 -0.000118 0.001547 13 H 0.438545 -0.034096 -0.000542 0.001725 14 C -0.034096 5.756608 0.381940 0.451468 15 H -0.000542 0.381940 0.470076 -0.018329 16 H 0.001725 0.451468 -0.018329 0.507070 Mulliken atomic charges: 1 1 C -0.426912 2 C -0.300802 3 H 0.236075 4 H 0.272914 5 H 0.224766 6 C -0.521493 7 H 0.239853 8 H 0.287905 9 C -0.444718 10 C -0.315161 11 H 0.243662 12 H 0.269490 13 H 0.223281 14 C -0.496846 15 H 0.225648 16 H 0.282340 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082076 2 C -0.076037 6 C 0.006265 9 C 0.068434 10 C -0.091880 14 C 0.011142 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 516.3716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0211 Y= -0.1540 Z= 0.1084 Tot= 0.1895 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5762 YY= -43.9035 ZZ= -40.7229 XY= 4.0009 XZ= -2.5006 YZ= 6.0419 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1580 YY= -4.1693 ZZ= -0.9887 XY= 4.0009 XZ= -2.5006 YZ= 6.0419 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1541 YYY= 0.8059 ZZZ= 0.6240 XYY= -0.1339 XXY= 0.0062 XXZ= 0.5768 XZZ= 0.7317 YZZ= -0.1688 YYZ= -0.0849 XYZ= -0.1169 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -347.8416 YYYY= -258.4528 ZZZZ= -91.0853 XXXY= 13.0224 XXXZ= -15.5045 YYYX= 11.4998 YYYZ= 20.1034 ZZZX= -4.5887 ZZZY= 11.7942 XXYY= -104.4135 XXZZ= -81.4696 YYZZ= -57.2819 XXYZ= 8.5156 YYXZ= -0.7542 ZZXY= 0.5882 N-N= 2.453627400871D+02 E-N=-1.029042389001D+03 KE= 2.322322070050D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049560547 -0.012024253 -0.042002782 2 6 0.123629075 0.032696358 0.003253319 3 1 -0.006703273 0.000494512 -0.000606955 4 1 0.047891647 0.007730984 0.007319908 5 1 -0.002925232 0.001052306 0.000907875 6 6 0.068766911 -0.014678004 -0.034295129 7 1 0.067084037 0.002862860 0.001842117 8 1 0.088207243 0.011777389 0.000477441 9 6 -0.036057670 0.034092392 0.026867727 10 6 -0.129751077 -0.033622574 0.053599700 11 1 0.005264471 0.000610869 0.001029199 12 1 -0.081995117 0.000908326 -0.013309005 13 1 0.002906297 -0.000863636 -0.000621615 14 6 -0.078253863 -0.013388726 -0.003076019 15 1 -0.029154782 -0.000229875 -0.003489711 16 1 -0.088469212 -0.017418928 0.002103931 ------------------------------------------------------------------- Cartesian Forces: Max 0.129751077 RMS 0.042821299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.073992862 RMS 0.017510252 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 --- 0.02623 0.03039 0.03369 0.03612 0.04002 Eigenvalues --- 0.04412 0.04603 0.05082 0.05382 0.05518 Eigenvalues --- 0.06397 0.06756 0.07589 0.07865 0.08332 Eigenvalues --- 0.08816 0.09088 0.10997 0.11123 0.11584 Eigenvalues --- 0.12061 0.12524 0.12999 0.13536 0.15262 Eigenvalues --- 0.16383 0.27033 0.28698 0.30789 0.32071 Eigenvalues --- 0.33656 0.34987 0.36518 0.36518 0.36943 Eigenvalues --- 0.36943 0.36943 0.39622 0.40534 0.47550 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.33067295D-01 EMin= 2.62314611D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.02705380 RMS(Int)= 0.00062578 Iteration 2 RMS(Cart)= 0.00038762 RMS(Int)= 0.00040847 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00040847 Iteration 1 RMS(Cart)= 0.00006000 RMS(Int)= 0.00007902 Iteration 2 RMS(Cart)= 0.00003319 RMS(Int)= 0.00008811 Iteration 3 RMS(Cart)= 0.00001851 RMS(Int)= 0.00009983 Iteration 4 RMS(Cart)= 0.00001044 RMS(Int)= 0.00010800 Iteration 5 RMS(Cart)= 0.00000597 RMS(Int)= 0.00011308 Iteration 6 RMS(Cart)= 0.00000347 RMS(Int)= 0.00011616 Iteration 7 RMS(Cart)= 0.00000205 RMS(Int)= 0.00011801 Iteration 8 RMS(Cart)= 0.00000124 RMS(Int)= 0.00011913 Iteration 9 RMS(Cart)= 0.00000076 RMS(Int)= 0.00011981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62414 -0.02165 0.00000 -0.01380 -0.01353 2.61061 R2 2.02632 -0.00026 0.00000 -0.00024 -0.00024 2.02608 R3 2.02969 -0.00453 0.00000 -0.00874 -0.00870 2.02099 R4 3.55173 0.04572 0.00000 0.00000 0.00000 3.55173 R5 3.41946 0.03532 0.00000 0.04128 0.04083 3.46030 R6 2.03279 0.00105 0.00000 0.00096 0.00096 2.03375 R7 2.62414 -0.00314 0.00000 -0.00154 -0.00152 2.62262 R8 3.39793 0.07340 0.00000 0.13989 0.13949 3.53742 R9 3.66011 0.03965 0.00000 0.05248 0.05162 3.71173 R10 2.02632 -0.01664 0.00000 -0.01415 -0.01411 2.01221 R11 2.02969 -0.01065 0.00000 -0.01735 -0.01769 2.01200 R12 3.26263 0.03121 0.00000 0.00000 0.00001 3.26265 R13 3.37112 0.04870 0.00000 0.07816 0.07702 3.44814 R14 3.46220 0.04782 0.00000 0.08315 0.08294 3.54514 R15 3.46594 0.03088 0.00000 0.03964 0.03909 3.50504 R16 3.41306 0.07399 0.00000 0.14365 0.14338 3.55644 R17 2.62414 0.01851 0.00000 0.01899 0.01928 2.64342 R18 2.02632 -0.00115 0.00000 -0.00103 -0.00103 2.02528 R19 2.02969 -0.00963 0.00000 -0.01060 -0.01035 2.01934 R20 2.03279 0.00070 0.00000 0.00063 0.00063 2.03343 R21 2.62414 -0.02933 0.00000 -0.02253 -0.02254 2.60160 R22 2.02632 -0.00038 0.00000 -0.00034 -0.00034 2.02598 R23 2.02969 -0.01263 0.00000 -0.02272 -0.02308 2.00661 A1 2.11919 -0.01260 0.00000 -0.02022 -0.02049 2.09870 A2 2.11450 0.01867 0.00000 0.03272 0.03207 2.14657 A3 1.39599 0.02626 0.00000 0.05555 0.05603 1.45201 A4 2.04949 -0.00607 0.00000 -0.01250 -0.01306 2.03643 A5 1.99456 -0.01604 0.00000 -0.02900 -0.02927 1.96529 A6 1.63593 -0.00704 0.00000 -0.01816 -0.01812 1.61782 A7 1.92014 -0.00998 0.00000 0.01940 0.01900 1.93914 A8 2.05697 0.00641 0.00000 0.01401 0.01408 2.07105 A9 2.16924 -0.01247 0.00000 -0.02408 -0.02431 2.14493 A10 2.05697 0.00606 0.00000 0.01006 0.00987 2.06685 A11 1.60264 0.00882 0.00000 0.00606 0.00574 1.60838 A12 1.92610 -0.01348 0.00000 -0.00784 -0.00728 1.91882 A13 2.11919 -0.00292 0.00000 -0.01176 -0.01198 2.10721 A14 2.11450 -0.00716 0.00000 -0.01373 -0.01400 2.10050 A15 1.98368 -0.01458 0.00000 -0.03415 -0.03449 1.94919 A16 1.67541 -0.00528 0.00000 -0.02090 -0.02064 1.65477 A17 2.04949 0.01009 0.00000 0.02549 0.02538 2.07487 A18 1.04048 0.01765 0.00000 0.04601 0.04567 1.08615 A19 1.98078 -0.00579 0.00000 0.01284 0.01274 1.99352 A20 1.53487 0.01419 0.00000 0.00471 0.00434 1.53921 A21 1.43843 0.02279 0.00000 0.05157 0.05181 1.49024 A22 1.97459 -0.01512 0.00000 -0.02362 -0.02380 1.95079 A23 1.04791 -0.01736 0.00000 -0.02050 -0.02031 1.02760 A24 2.04768 0.00977 0.00000 0.03708 0.03702 2.08470 A25 1.63021 -0.00636 0.00000 -0.01338 -0.01301 1.61720 A26 1.00400 0.01706 0.00000 0.04293 0.04213 1.04612 A27 1.64364 -0.00509 0.00000 -0.01263 -0.01256 1.63109 A28 1.91942 0.00511 0.00000 0.03296 0.03262 1.95205 A29 2.11919 -0.00917 0.00000 -0.01908 -0.01968 2.09952 A30 2.11450 0.01677 0.00000 0.03613 0.03505 2.14955 A31 2.04949 -0.00760 0.00000 -0.01706 -0.01785 2.03164 A32 1.59850 0.00916 0.00000 0.00948 0.00907 1.60757 A33 1.91613 -0.00404 0.00000 -0.00062 -0.00047 1.91566 A34 2.05697 0.00644 0.00000 0.01095 0.01105 2.06803 A35 2.16924 -0.01017 0.00000 -0.01811 -0.01835 2.15089 A36 2.05697 0.00373 0.00000 0.00717 0.00704 2.06402 A37 1.97266 -0.01860 0.00000 -0.03542 -0.03558 1.93708 A38 1.51384 0.02050 0.00000 0.03195 0.03229 1.54613 A39 1.75226 -0.01087 0.00000 -0.03026 -0.03001 1.72225 A40 1.16837 0.02224 0.00000 0.03890 0.03853 1.20690 A41 1.77737 -0.00836 0.00000 0.01617 0.01617 1.79354 A42 2.11919 -0.00384 0.00000 -0.00091 -0.00088 2.11831 A43 2.11450 -0.00132 0.00000 -0.00816 -0.00829 2.10620 A44 2.04949 0.00517 0.00000 0.00907 0.00895 2.05845 A45 1.61383 0.01607 0.00000 0.00639 0.00578 1.61961 D1 0.00050 -0.00834 0.00000 -0.03355 -0.03366 -0.03316 D2 -3.14073 0.00112 0.00000 -0.00485 -0.00494 3.13752 D3 -3.14116 0.00009 0.00000 0.02589 0.02685 -3.11431 D4 0.00080 0.00955 0.00000 0.05459 0.05557 0.05638 D5 1.96262 -0.01249 0.00000 -0.03616 -0.03683 1.92579 D6 -1.17860 -0.00304 0.00000 -0.00745 -0.00811 -1.18671 D7 0.92571 0.00626 0.00000 0.00868 0.00965 0.93536 D8 3.07067 0.00778 0.00000 0.01533 0.01577 3.08644 D9 3.02136 0.00251 0.00000 0.00808 0.00819 3.02956 D10 -1.11686 0.00402 0.00000 0.01473 0.01431 -1.10255 D11 3.14073 -0.00324 0.00000 -0.00287 -0.00287 3.13786 D12 -0.00080 -0.00663 0.00000 -0.04058 -0.04068 -0.04149 D13 1.56975 -0.01227 0.00000 -0.03625 -0.03636 1.53339 D14 2.13070 -0.02172 0.00000 -0.04745 -0.04707 2.08362 D15 -0.00050 0.00621 0.00000 0.02583 0.02579 0.02529 D16 3.14116 0.00282 0.00000 -0.01188 -0.01203 3.12913 D17 -1.57148 -0.00281 0.00000 -0.00754 -0.00770 -1.57918 D18 -1.01053 -0.01227 0.00000 -0.01875 -0.01842 -1.02894 D19 1.80701 0.01171 0.00000 0.03351 0.03329 1.84029 D20 -1.33452 0.00832 0.00000 -0.00420 -0.00453 -1.33905 D21 0.23603 0.00268 0.00000 0.00014 -0.00021 0.23582 D22 0.79698 -0.00677 0.00000 -0.01107 -0.01092 0.78606 D23 3.00325 0.00638 0.00000 0.02205 0.02219 3.02544 D24 0.89675 -0.00078 0.00000 0.01030 0.01068 0.90743 D25 1.21471 0.00027 0.00000 0.00137 0.00135 1.21606 D26 -1.92682 -0.00299 0.00000 -0.03488 -0.03577 -1.96259 D27 -0.76297 0.01771 0.00000 0.02943 0.02926 -0.73371 D28 -1.04239 -0.00176 0.00000 0.00005 -0.00098 -1.04337 D29 3.12896 0.00024 0.00000 0.00170 0.00173 3.13069 D30 3.11114 -0.00850 0.00000 -0.02310 -0.02316 3.08798 D31 -1.06987 -0.00145 0.00000 -0.01132 -0.01162 -1.08149 D32 -1.96351 0.01549 0.00000 0.03492 0.03547 -1.92804 D33 1.17845 0.00664 0.00000 0.00987 0.01047 1.18892 D34 -1.97523 0.01851 0.00000 0.03833 0.03886 -1.93636 D35 1.16673 0.00966 0.00000 0.01327 0.01386 1.18060 D36 0.00050 0.01050 0.00000 0.03630 0.03617 0.03667 D37 -3.14073 0.00166 0.00000 0.01124 0.01117 -3.12956 D38 -3.14116 -0.01143 0.00000 -0.04062 -0.04207 3.09996 D39 0.00080 -0.02027 0.00000 -0.06567 -0.06707 -0.06626 D40 -0.03756 -0.00299 0.00000 -0.00757 -0.00703 -0.04460 D41 -0.58822 0.00553 0.00000 0.00446 0.00443 -0.58380 D42 -1.79661 -0.01434 0.00000 -0.02351 -0.02313 -1.81974 D43 1.34504 -0.01321 0.00000 -0.00057 -0.00008 1.34496 D44 -1.38341 0.01645 0.00000 0.03230 0.03233 -1.35108 D45 -1.93407 0.02497 0.00000 0.04433 0.04379 -1.89028 D46 3.14073 0.00511 0.00000 0.01636 0.01624 -3.12622 D47 -0.00080 0.00623 0.00000 0.03930 0.03928 0.03848 D48 1.75855 0.00761 0.00000 0.00725 0.00739 1.76594 D49 1.20789 0.01613 0.00000 0.01927 0.01884 1.22674 D50 -0.00050 -0.00374 0.00000 -0.00869 -0.00871 -0.00921 D51 3.14116 -0.00261 0.00000 0.01424 0.01434 -3.12769 D52 0.83047 -0.02290 0.00000 -0.03713 -0.03681 0.79366 D53 -1.08952 -0.00272 0.00000 -0.00733 -0.00727 -1.09678 D54 2.05213 -0.00164 0.00000 0.01472 0.01501 2.06714 Item Value Threshold Converged? Maximum Force 0.067231 0.000450 NO RMS Force 0.015960 0.000300 NO Maximum Displacement 0.098339 0.001800 NO RMS Displacement 0.027193 0.001200 NO Predicted change in Energy=-5.478918D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009118 -0.210384 1.186507 2 6 0 0.022641 0.461127 -0.020367 3 1 0 -0.009743 0.336247 2.108847 4 1 0 0.020266 -1.276882 1.260418 5 1 0 0.015224 1.537287 -0.012670 6 6 0 0.029876 -0.190636 -1.245611 7 1 0 0.051267 0.361727 -2.155702 8 1 0 0.048737 -1.254288 -1.289051 9 6 0 -1.571019 -0.513080 -1.805995 10 6 0 -1.713123 -1.253063 -0.627446 11 1 0 -1.567321 -1.006817 -2.757218 12 1 0 -1.531783 0.554628 -1.824626 13 1 0 -1.783136 -2.324414 -0.699362 14 6 0 -1.739815 -0.680671 0.624344 15 1 0 -1.836186 -1.278154 1.509287 16 1 0 -1.685992 0.373576 0.739240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381477 0.000000 3 H 1.072155 2.133119 0.000000 4 H 1.069460 2.158956 1.822887 0.000000 5 H 2.119662 1.076213 2.438023 3.088741 0.000000 6 C 2.432510 1.387829 3.395815 2.731337 2.122751 7 H 3.391359 2.137839 4.265061 3.788915 2.444550 8 H 2.687279 2.133749 3.752190 2.549728 3.069716 9 C 3.389133 2.584047 4.299410 3.538145 3.152172 10 C 2.698376 2.513934 3.593703 2.563052 3.339338 11 H 4.314541 3.489010 5.282845 4.328368 4.063183 12 H 3.459866 2.383344 4.223329 3.909064 2.577214 13 H 3.342568 3.388377 4.255593 2.861874 4.314901 14 C 1.879497 2.196726 2.496201 1.964165 2.899187 15 H 2.140678 2.969879 2.510311 1.873060 3.697402 16 H 1.831110 1.871923 2.164955 2.430423 2.194021 6 7 8 9 10 6 C 0.000000 7 H 1.064814 0.000000 8 H 1.064705 1.833738 0.000000 9 C 1.726518 1.876006 1.854786 0.000000 10 C 2.132820 2.838342 1.881986 1.398837 0.000000 11 H 2.345665 2.203307 2.197362 1.071735 2.148912 12 H 1.824679 1.628763 2.461109 1.068591 2.175746 13 H 2.852789 3.563890 2.201968 2.133204 1.076042 14 C 2.620814 3.467452 2.681237 2.441951 1.376707 15 H 3.500621 4.436647 3.374048 3.412733 2.140421 16 H 2.683685 3.376225 3.126210 2.697702 2.124739 11 12 13 14 15 11 H 0.000000 12 H 1.819093 0.000000 13 H 2.453041 3.101335 0.000000 14 C 3.401630 2.750763 2.110915 0.000000 15 H 4.283571 3.816639 2.444504 1.072100 0.000000 16 H 3.760955 2.574872 3.059110 1.061854 1.828591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.692482 -0.151400 0.270109 2 6 0 0.709638 -1.004807 -0.192698 3 1 0 2.650157 -0.119229 -0.210869 4 1 0 1.570396 0.460961 1.138357 5 1 0 0.916327 -1.608476 -1.059357 6 6 0 -0.546512 -1.094544 0.390488 7 1 0 -1.279864 -1.762362 0.003135 8 1 0 -0.780293 -0.519663 1.255622 9 6 0 -1.645121 0.055668 -0.281029 10 6 0 -0.737127 1.018481 0.172052 11 1 0 -2.618658 -0.019565 0.160764 12 1 0 -1.449324 -0.587214 -1.111844 13 1 0 -1.027541 1.652393 0.991614 14 6 0 0.522443 1.177492 -0.360415 15 1 0 1.199725 1.916661 0.019476 16 1 0 0.844258 0.581153 -1.177940 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1122635 4.0403043 2.7970584 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 244.8102497840 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687468. SCF Done: E(RHF) = -231.397561345 A.U. after 14 cycles Convg = 0.6087D-08 -V/T = 1.9965 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.048152862 -0.002206303 -0.031024036 2 6 0.108194480 0.023282604 0.008375626 3 1 -0.006234777 -0.000193472 0.000975602 4 1 0.043561869 0.004999852 0.004476829 5 1 -0.002846654 -0.000040041 0.001313019 6 6 0.045259731 -0.013054499 -0.029805952 7 1 0.059117565 0.003733413 -0.003553125 8 1 0.080147637 0.004402430 -0.001726130 9 6 -0.026676141 0.021790486 0.027316176 10 6 -0.114641929 -0.023469449 0.034705408 11 1 0.004382037 0.000217401 -0.000310219 12 1 -0.073806037 0.002508700 -0.009121589 13 1 0.003037287 0.000030527 -0.001832478 14 6 -0.064319046 -0.015046911 -0.001588405 15 1 -0.024353345 0.000493824 -0.002430821 16 1 -0.078975539 -0.007448562 0.004230093 ------------------------------------------------------------------- Cartesian Forces: Max 0.114641929 RMS 0.036613539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.061943340 RMS 0.014471320 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.47D-02 DEPred=-5.48D-02 R= 9.98D-01 SS= 1.41D+00 RLast= 3.54D-01 DXNew= 5.0454D-01 1.0629D+00 Trust test= 9.98D-01 RLast= 3.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.598 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04953216 RMS(Int)= 0.00894401 Iteration 2 RMS(Cart)= 0.00717205 RMS(Int)= 0.00256413 Iteration 3 RMS(Cart)= 0.00003573 RMS(Int)= 0.00256367 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00256367 Iteration 1 RMS(Cart)= 0.00040848 RMS(Int)= 0.00055034 Iteration 2 RMS(Cart)= 0.00022989 RMS(Int)= 0.00061324 Iteration 3 RMS(Cart)= 0.00013051 RMS(Int)= 0.00069620 Iteration 4 RMS(Cart)= 0.00007492 RMS(Int)= 0.00075520 Iteration 5 RMS(Cart)= 0.00004360 RMS(Int)= 0.00079274 Iteration 6 RMS(Cart)= 0.00002578 RMS(Int)= 0.00081592 Iteration 7 RMS(Cart)= 0.00001552 RMS(Int)= 0.00083012 Iteration 8 RMS(Cart)= 0.00000951 RMS(Int)= 0.00083883 Iteration 9 RMS(Cart)= 0.00000592 RMS(Int)= 0.00084421 Iteration 10 RMS(Cart)= 0.00000375 RMS(Int)= 0.00084754 Iteration 11 RMS(Cart)= 0.00000240 RMS(Int)= 0.00084962 Iteration 12 RMS(Cart)= 0.00000155 RMS(Int)= 0.00085093 Iteration 13 RMS(Cart)= 0.00000101 RMS(Int)= 0.00085176 Iteration 14 RMS(Cart)= 0.00000067 RMS(Int)= 0.00085229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61061 -0.01770 -0.02706 0.00000 -0.02479 2.58582 R2 2.02608 0.00074 -0.00048 0.00000 -0.00048 2.02560 R3 2.02099 -0.00247 -0.01741 0.00000 -0.01676 2.00423 R4 3.55173 0.04300 0.00000 0.00000 0.00000 3.55173 R5 3.46030 0.03248 0.08167 0.00000 0.07892 3.53922 R6 2.03375 -0.00001 0.00191 0.00000 0.00191 2.03566 R7 2.62262 0.00480 -0.00305 0.00000 -0.00297 2.61965 R8 3.53742 0.06098 0.27898 0.00000 0.27572 3.81314 R9 3.71173 0.03604 0.10324 0.00000 0.09723 3.80896 R10 2.01221 -0.00969 -0.02822 0.00000 -0.02756 1.98465 R11 2.01200 -0.00683 -0.03538 0.00000 -0.03694 1.97506 R12 3.26265 0.02655 0.00002 0.00000 0.00000 3.26265 R13 3.44814 0.04211 0.15405 0.00000 0.14619 3.59434 R14 3.54514 0.04154 0.16588 0.00000 0.16375 3.70889 R15 3.50504 0.02642 0.07819 0.00000 0.07461 3.57964 R16 3.55644 0.06194 0.28677 0.00000 0.28430 3.84073 R17 2.64342 0.01134 0.03856 0.00000 0.04063 2.68405 R18 2.02528 0.00019 -0.00207 0.00000 -0.00207 2.02322 R19 2.01934 -0.00547 -0.02069 0.00000 -0.01845 2.00090 R20 2.03343 -0.00011 0.00127 0.00000 0.00127 2.03469 R21 2.60160 -0.01737 -0.04508 0.00000 -0.04517 2.55643 R22 2.02598 -0.00009 -0.00068 0.00000 -0.00068 2.02529 R23 2.00661 -0.00678 -0.04615 0.00000 -0.04801 1.95860 A1 2.09870 -0.00798 -0.04098 0.00000 -0.04217 2.05654 A2 2.14657 0.01153 0.06414 0.00000 0.05888 2.20544 A3 1.45201 0.01953 0.11205 0.00000 0.11430 1.56632 A4 2.03643 -0.00388 -0.02612 0.00000 -0.02914 2.00730 A5 1.96529 -0.01214 -0.05853 0.00000 -0.06002 1.90528 A6 1.61782 -0.00540 -0.03624 0.00000 -0.03613 1.58168 A7 1.93914 -0.00851 0.03800 0.00000 0.03518 1.97432 A8 2.07105 0.00352 0.02816 0.00000 0.02821 2.09926 A9 2.14493 -0.00884 -0.04862 0.00000 -0.04950 2.09543 A10 2.06685 0.00511 0.01975 0.00000 0.01842 2.08526 A11 1.60838 0.00529 0.01148 0.00000 0.00964 1.61802 A12 1.91882 -0.01078 -0.01456 0.00000 -0.01124 1.90758 A13 2.10721 -0.00196 -0.02397 0.00000 -0.02560 2.08161 A14 2.10050 -0.00438 -0.02800 0.00000 -0.02953 2.07097 A15 1.94919 -0.01056 -0.06899 0.00000 -0.07080 1.87838 A16 1.65477 -0.00431 -0.04129 0.00000 -0.04011 1.61466 A17 2.07487 0.00616 0.05076 0.00000 0.04986 2.12473 A18 1.08615 0.01568 0.09134 0.00000 0.08941 1.17556 A19 1.99352 -0.00446 0.02549 0.00000 0.02526 2.01878 A20 1.53921 0.00856 0.00868 0.00000 0.00619 1.54540 A21 1.49024 0.01822 0.10362 0.00000 0.10442 1.59466 A22 1.95079 -0.01177 -0.04760 0.00000 -0.04863 1.90216 A23 1.02760 -0.01350 -0.04062 0.00000 -0.03925 0.98834 A24 2.08470 0.00851 0.07404 0.00000 0.07329 2.15799 A25 1.61720 -0.00560 -0.02602 0.00000 -0.02384 1.59337 A26 1.04612 0.01520 0.08425 0.00000 0.07926 1.12538 A27 1.63109 -0.00455 -0.02511 0.00000 -0.02477 1.60632 A28 1.95205 0.00519 0.06525 0.00000 0.06268 2.01473 A29 2.09952 -0.00677 -0.03935 0.00000 -0.04227 2.05725 A30 2.14955 0.01053 0.07011 0.00000 0.06176 2.21131 A31 2.03164 -0.00506 -0.03570 0.00000 -0.03988 1.99176 A32 1.60757 0.00525 0.01815 0.00000 0.01579 1.62336 A33 1.91566 -0.00318 -0.00094 0.00000 0.00012 1.91579 A34 2.06803 0.00347 0.02211 0.00000 0.02247 2.09049 A35 2.15089 -0.00770 -0.03670 0.00000 -0.03768 2.11321 A36 2.06402 0.00407 0.01409 0.00000 0.01312 2.07713 A37 1.93708 -0.01311 -0.07117 0.00000 -0.07195 1.86512 A38 1.54613 0.01639 0.06458 0.00000 0.06641 1.61253 A39 1.72225 -0.00779 -0.06002 0.00000 -0.05870 1.66355 A40 1.20690 0.01846 0.07706 0.00000 0.07479 1.28169 A41 1.79354 -0.00800 0.03234 0.00000 0.03264 1.82619 A42 2.11831 -0.00315 -0.00176 0.00000 -0.00165 2.11666 A43 2.10620 0.00036 -0.01659 0.00000 -0.01717 2.08904 A44 2.05845 0.00276 0.01791 0.00000 0.01695 2.07540 A45 1.61961 0.01037 0.01156 0.00000 0.00764 1.62725 D1 -0.03316 -0.00574 -0.06732 0.00000 -0.06795 -0.10111 D2 3.13752 0.00258 -0.00987 0.00000 -0.01034 3.12719 D3 -3.11431 0.00114 0.05370 0.00000 0.05972 -3.05459 D4 0.05638 0.00946 0.11114 0.00000 0.11734 0.17371 D5 1.92579 -0.00939 -0.07367 0.00000 -0.07833 1.84746 D6 -1.18671 -0.00106 -0.01622 0.00000 -0.02071 -1.20743 D7 0.93536 0.00453 0.01931 0.00000 0.02529 0.96066 D8 3.08644 0.00542 0.03153 0.00000 0.03412 3.12056 D9 3.02956 0.00264 0.01639 0.00000 0.01709 3.04664 D10 -1.10255 0.00354 0.02861 0.00000 0.02592 -1.07664 D11 3.13786 -0.00145 -0.00574 0.00000 -0.00570 3.13215 D12 -0.04149 -0.00704 -0.08137 0.00000 -0.08221 -0.12369 D13 1.53339 -0.01016 -0.07272 0.00000 -0.07335 1.46004 D14 2.08362 -0.01781 -0.09415 0.00000 -0.09191 1.99171 D15 0.02529 0.00688 0.05157 0.00000 0.05128 0.07657 D16 3.12913 0.00129 -0.02405 0.00000 -0.02522 3.10391 D17 -1.57918 -0.00183 -0.01541 0.00000 -0.01636 -1.59554 D18 -1.02894 -0.00948 -0.03683 0.00000 -0.03493 -1.06387 D19 1.84029 0.00908 0.06657 0.00000 0.06529 1.90558 D20 -1.33905 0.00349 -0.00906 0.00000 -0.01122 -1.35027 D21 0.23582 0.00037 -0.00041 0.00000 -0.00236 0.23347 D22 0.78606 -0.00728 -0.02184 0.00000 -0.02092 0.76514 D23 3.02544 0.00405 0.04438 0.00000 0.04498 3.07042 D24 0.90743 -0.00106 0.02137 0.00000 0.02355 0.93098 D25 1.21606 0.00222 0.00270 0.00000 0.00241 1.21847 D26 -1.96259 -0.00344 -0.07154 0.00000 -0.07774 -2.04033 D27 -0.73371 0.01484 0.05853 0.00000 0.05767 -0.67604 D28 -1.04337 -0.00170 -0.00196 0.00000 -0.00800 -1.05137 D29 3.13069 -0.00023 0.00347 0.00000 0.00356 3.13425 D30 3.08798 -0.00682 -0.04633 0.00000 -0.04645 3.04153 D31 -1.08149 -0.00088 -0.02324 0.00000 -0.02491 -1.10639 D32 -1.92804 0.01262 0.07093 0.00000 0.07467 -1.85337 D33 1.18892 0.00487 0.02093 0.00000 0.02498 1.21390 D34 -1.93636 0.01521 0.07773 0.00000 0.08099 -1.85538 D35 1.18060 0.00746 0.02773 0.00000 0.03129 1.21189 D36 0.03667 0.00872 0.07234 0.00000 0.07137 0.10804 D37 -3.12956 0.00098 0.02234 0.00000 0.02168 -3.10788 D38 3.09996 -0.01204 -0.08413 0.00000 -0.09296 3.00700 D39 -0.06626 -0.01978 -0.13413 0.00000 -0.14266 -0.20892 D40 -0.04460 -0.00059 -0.01406 0.00000 -0.01098 -0.05558 D41 -0.58380 0.00644 0.00885 0.00000 0.00860 -0.57519 D42 -1.81974 -0.01075 -0.04625 0.00000 -0.04401 -1.86375 D43 1.34496 -0.00860 -0.00017 0.00000 0.00300 1.34795 D44 -1.35108 0.01366 0.06467 0.00000 0.06473 -1.28635 D45 -1.89028 0.02070 0.08758 0.00000 0.08432 -1.80596 D46 -3.12622 0.00351 0.03248 0.00000 0.03171 -3.09451 D47 0.03848 0.00565 0.07856 0.00000 0.07871 0.11719 D48 1.76594 0.00593 0.01477 0.00000 0.01554 1.78148 D49 1.22674 0.01296 0.03769 0.00000 0.03513 1.26187 D50 -0.00921 -0.00423 -0.01742 0.00000 -0.01748 -0.02669 D51 -3.12769 -0.00208 0.02867 0.00000 0.02952 -3.09817 D52 0.79366 -0.01811 -0.07362 0.00000 -0.07177 0.72189 D53 -1.09678 -0.00299 -0.01453 0.00000 -0.01419 -1.11097 D54 2.06714 -0.00084 0.03001 0.00000 0.03193 2.09907 Item Value Threshold Converged? Maximum Force 0.055592 0.000450 NO RMS Force 0.012861 0.000300 NO Maximum Displacement 0.194389 0.001800 NO RMS Displacement 0.054538 0.001200 NO Predicted change in Energy=-7.719842D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030391 -0.234391 1.100256 2 6 0 0.066346 0.481740 -0.061726 3 1 0 -0.030629 0.308814 2.024326 4 1 0 0.053262 -1.287061 1.198960 5 1 0 0.045452 1.558532 -0.039451 6 6 0 0.088191 -0.174999 -1.282354 7 1 0 0.154133 0.387385 -2.166865 8 1 0 0.142890 -1.218701 -1.289078 9 6 0 -1.547659 -0.490143 -1.735725 10 6 0 -1.756590 -1.271216 -0.567978 11 1 0 -1.556519 -0.991707 -2.681573 12 1 0 -1.583722 0.565767 -1.805548 13 1 0 -1.816933 -2.343432 -0.645571 14 6 0 -1.796870 -0.698772 0.657077 15 1 0 -1.911590 -1.289642 1.543832 16 1 0 -1.778596 0.334028 0.742016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368358 0.000000 3 H 1.071904 2.095452 0.000000 4 H 1.060591 2.172131 1.798634 0.000000 5 H 2.125855 1.077225 2.413868 3.103405 0.000000 6 C 2.386298 1.386259 3.343998 2.719342 2.133486 7 H 3.330876 2.109080 4.195997 3.760681 2.430903 8 H 2.589943 2.098511 3.652678 2.490590 3.046980 9 C 3.226499 2.520285 4.132516 3.436626 3.100389 10 C 2.614913 2.579193 3.492201 2.529403 3.396198 11 H 4.147870 3.415894 5.115191 4.211551 4.006349 12 H 3.390691 2.402228 4.140779 3.890983 2.599786 13 H 3.269204 3.445172 4.165770 2.831227 4.365911 14 C 1.879495 2.319883 2.450348 2.015615 2.995784 15 H 2.202095 3.102876 2.514747 1.994890 3.801170 16 H 1.872873 2.017828 2.168027 2.488459 2.331791 6 7 8 9 10 6 C 0.000000 7 H 1.050230 0.000000 8 H 1.045157 1.830341 0.000000 9 C 1.726518 1.962659 1.894266 0.000000 10 C 2.261690 2.993035 2.032429 1.420338 0.000000 11 H 2.308657 2.256800 2.208747 1.070642 2.141364 12 H 1.902041 1.783960 2.536190 1.058830 2.221704 13 H 2.955857 3.695510 2.349474 2.166938 1.076712 14 C 2.754848 3.600111 2.796518 2.414774 1.352802 15 H 3.637153 4.566060 3.500185 3.395163 2.117570 16 H 2.800370 3.492832 3.198190 2.621410 2.072046 11 12 13 14 15 11 H 0.000000 12 H 1.787144 0.000000 13 H 2.457698 3.140600 0.000000 14 C 3.360084 2.776511 2.098142 0.000000 15 H 4.250751 3.842965 2.431649 1.071737 0.000000 16 H 3.678023 2.565494 3.015901 1.036448 1.815737 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.594637 -0.218610 0.274599 2 6 0 0.651465 -1.081482 -0.213542 3 1 0 2.554222 -0.203802 -0.202848 4 1 0 1.535653 0.330991 1.179758 5 1 0 0.846870 -1.651128 -1.106703 6 6 0 -0.599469 -1.150946 0.379798 7 1 0 -1.316813 -1.811413 -0.010311 8 1 0 -0.764649 -0.620018 1.264774 9 6 0 -1.565069 0.115807 -0.286397 10 6 0 -0.660750 1.101945 0.190152 11 1 0 -2.540842 0.077601 0.152557 12 1 0 -1.464241 -0.462050 -1.167894 13 1 0 -0.931545 1.712216 1.034870 14 6 0 0.574717 1.233400 -0.345025 15 1 0 1.274879 1.947507 0.040260 16 1 0 0.833286 0.679409 -1.181960 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5362609 4.3221732 2.8058469 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 244.0649731583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687468. SCF Done: E(RHF) = -231.476220657 A.U. after 14 cycles Convg = 0.7369D-08 -V/T = 1.9968 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.047156944 0.016398194 -0.006228439 2 6 0.082977305 0.009238439 0.014627201 3 1 -0.005849106 -0.001300932 0.004317240 4 1 0.036559441 -0.001174795 -0.000670243 5 1 -0.002408212 -0.002163046 0.002138278 6 6 0.006486841 -0.005052156 -0.019627384 7 1 0.046032313 0.005459464 -0.015676589 8 1 0.067878634 -0.012808155 -0.005660506 9 6 -0.012154539 -0.002479647 0.023197576 10 6 -0.087539948 -0.008191236 -0.002326344 11 1 0.002574109 -0.000908090 -0.003232558 12 1 -0.060712051 0.007298396 -0.001486167 13 1 0.003325440 0.001733383 -0.004303912 14 6 -0.044670586 -0.023866752 0.006720792 15 1 -0.016641624 0.001766430 -0.000212162 16 1 -0.063014959 0.016050502 0.008423216 ------------------------------------------------------------------- Cartesian Forces: Max 0.087539948 RMS 0.028204789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.040758854 RMS 0.010441309 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.131 exceeds DXMaxT= 0.505 scaled by 0.892 Quartic linear search produced a step of 1.71286. Iteration 1 RMS(Cart)= 0.07592260 RMS(Int)= 0.03117331 Iteration 2 RMS(Cart)= 0.02450922 RMS(Int)= 0.00857080 Iteration 3 RMS(Cart)= 0.00036972 RMS(Int)= 0.00855774 Iteration 4 RMS(Cart)= 0.00000288 RMS(Int)= 0.00855774 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00855774 Iteration 1 RMS(Cart)= 0.00149059 RMS(Int)= 0.00208696 Iteration 2 RMS(Cart)= 0.00085879 RMS(Int)= 0.00232320 Iteration 3 RMS(Cart)= 0.00049881 RMS(Int)= 0.00264376 Iteration 4 RMS(Cart)= 0.00029271 RMS(Int)= 0.00287791 Iteration 5 RMS(Cart)= 0.00017391 RMS(Int)= 0.00303049 Iteration 6 RMS(Cart)= 0.00010481 RMS(Int)= 0.00312677 Iteration 7 RMS(Cart)= 0.00006415 RMS(Int)= 0.00318700 Iteration 8 RMS(Cart)= 0.00003989 RMS(Int)= 0.00322467 Iteration 9 RMS(Cart)= 0.00002518 RMS(Int)= 0.00324831 Iteration 10 RMS(Cart)= 0.00001611 RMS(Int)= 0.00326322 Iteration 11 RMS(Cart)= 0.00001043 RMS(Int)= 0.00327268 Iteration 12 RMS(Cart)= 0.00000682 RMS(Int)= 0.00327872 Iteration 13 RMS(Cart)= 0.00000449 RMS(Int)= 0.00328259 Iteration 14 RMS(Cart)= 0.00000297 RMS(Int)= 0.00328508 Iteration 15 RMS(Cart)= 0.00000198 RMS(Int)= 0.00328670 Iteration 16 RMS(Cart)= 0.00000132 RMS(Int)= 0.00328776 Iteration 17 RMS(Cart)= 0.00000088 RMS(Int)= 0.00328844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58582 -0.00769 -0.04246 0.00000 -0.03097 2.55485 R2 2.02560 0.00306 -0.00081 0.00000 -0.00081 2.02479 R3 2.00423 0.00260 -0.02871 0.00000 -0.02416 1.98007 R4 3.55173 0.03869 0.00000 0.00000 0.00000 3.55173 R5 3.53922 0.02896 0.13518 0.00000 0.12579 3.66501 R6 2.03566 -0.00207 0.00328 0.00000 0.00328 2.03894 R7 2.61965 0.02173 -0.00508 0.00000 -0.00494 2.61471 R8 3.81314 0.04041 0.47227 0.00000 0.45698 4.27012 R9 3.80896 0.03029 0.16654 0.00000 0.14463 3.95359 R10 1.98465 0.00433 -0.04721 0.00000 -0.04141 1.94323 R11 1.97506 0.00434 -0.06328 0.00000 -0.06520 1.90986 R12 3.26265 0.01896 0.00000 0.00000 0.00000 3.26265 R13 3.59434 0.03146 0.25041 0.00000 0.22354 3.81787 R14 3.70889 0.03140 0.28048 0.00000 0.26835 3.97724 R15 3.57964 0.02048 0.12779 0.00000 0.11487 3.69451 R16 3.84073 0.04076 0.48696 0.00000 0.47425 4.31498 R17 2.68405 0.00007 0.06959 0.00000 0.07846 2.76251 R18 2.02322 0.00326 -0.00354 0.00000 -0.00354 2.01968 R19 2.00090 0.00347 -0.03159 0.00000 -0.02097 1.97992 R20 2.03469 -0.00160 0.00217 0.00000 0.00217 2.03686 R21 2.55643 0.01029 -0.07738 0.00000 -0.07757 2.47886 R22 2.02529 0.00063 -0.00117 0.00000 -0.00117 2.02412 R23 1.95860 0.00928 -0.08223 0.00000 -0.08612 1.87248 A1 2.05654 0.00099 -0.07223 0.00000 -0.07272 1.98382 A2 2.20544 -0.00167 0.10085 0.00000 0.07433 2.27978 A3 1.56632 0.00785 0.19578 0.00000 0.19851 1.76483 A4 2.00730 0.00035 -0.04991 0.00000 -0.05588 1.95141 A5 1.90528 -0.00525 -0.10280 0.00000 -0.10630 1.79898 A6 1.58168 -0.00293 -0.06189 0.00000 -0.06171 1.51997 A7 1.97432 -0.00477 0.06026 0.00000 0.04950 2.02382 A8 2.09926 -0.00157 0.04832 0.00000 0.04545 2.14471 A9 2.09543 -0.00208 -0.08479 0.00000 -0.08413 2.01130 A10 2.08526 0.00316 0.03155 0.00000 0.02650 2.11176 A11 1.61802 -0.00061 0.01651 0.00000 0.01175 1.62977 A12 1.90758 -0.00628 -0.01925 0.00000 -0.00976 1.89783 A13 2.08161 0.00128 -0.04386 0.00000 -0.04961 2.03199 A14 2.07097 0.00075 -0.05057 0.00000 -0.05447 2.01650 A15 1.87838 -0.00258 -0.12127 0.00000 -0.12470 1.75368 A16 1.61466 -0.00260 -0.06871 0.00000 -0.06661 1.54805 A17 2.12473 -0.00292 0.08539 0.00000 0.07870 2.20343 A18 1.17556 0.01266 0.15315 0.00000 0.14793 1.32350 A19 2.01878 -0.00224 0.04327 0.00000 0.04339 2.06217 A20 1.54540 -0.00076 0.01060 0.00000 0.00196 1.54736 A21 1.59466 0.01069 0.17885 0.00000 0.17743 1.77209 A22 1.90216 -0.00533 -0.08329 0.00000 -0.08527 1.81689 A23 0.98834 -0.00629 -0.06724 0.00000 -0.06201 0.92633 A24 2.15799 0.00704 0.12554 0.00000 0.12114 2.27913 A25 1.59337 -0.00492 -0.04083 0.00000 -0.03439 1.55898 A26 1.12538 0.01257 0.13576 0.00000 0.12112 1.24650 A27 1.60632 -0.00328 -0.04243 0.00000 -0.04116 1.56515 A28 2.01473 0.00584 0.10737 0.00000 0.09713 2.11186 A29 2.05725 -0.00214 -0.07240 0.00000 -0.07687 1.98038 A30 2.21131 -0.00178 0.10579 0.00000 0.06716 2.27848 A31 1.99176 0.00056 -0.06832 0.00000 -0.07688 1.91488 A32 1.62336 -0.00120 0.02704 0.00000 0.02094 1.64430 A33 1.91579 -0.00157 0.00021 0.00000 0.00356 1.91934 A34 2.09049 -0.00172 0.03848 0.00000 0.03727 2.12777 A35 2.11321 -0.00317 -0.06454 0.00000 -0.06444 2.04877 A36 2.07713 0.00451 0.02247 0.00000 0.01851 2.09564 A37 1.86512 -0.00372 -0.12324 0.00000 -0.12355 1.74157 A38 1.61253 0.00925 0.11374 0.00000 0.11756 1.73009 A39 1.66355 -0.00267 -0.10055 0.00000 -0.09716 1.56639 A40 1.28169 0.01239 0.12811 0.00000 0.12111 1.40280 A41 1.82619 -0.00754 0.05591 0.00000 0.05828 1.88447 A42 2.11666 -0.00129 -0.00282 0.00000 -0.00312 2.11355 A43 2.08904 0.00230 -0.02941 0.00000 -0.02974 2.05930 A44 2.07540 -0.00118 0.02904 0.00000 0.02438 2.09978 A45 1.62725 0.00142 0.01309 0.00000 -0.00007 1.62718 D1 -0.10111 -0.00124 -0.11639 0.00000 -0.11836 -0.21948 D2 3.12719 0.00520 -0.01771 0.00000 -0.01870 3.10849 D3 -3.05459 0.00096 0.10230 0.00000 0.12040 -2.93418 D4 0.17371 0.00741 0.20098 0.00000 0.22007 0.39378 D5 1.84746 -0.00263 -0.13416 0.00000 -0.15155 1.69591 D6 -1.20743 0.00382 -0.03548 0.00000 -0.05189 -1.25931 D7 0.96066 -0.00052 0.04332 0.00000 0.06276 1.02341 D8 3.12056 0.00078 0.05845 0.00000 0.06627 -3.09635 D9 3.04664 0.00265 0.02927 0.00000 0.03185 3.07849 D10 -1.07664 0.00395 0.04439 0.00000 0.03537 -1.04127 D11 3.13215 0.00102 -0.00977 0.00000 -0.01017 3.12198 D12 -0.12369 -0.00777 -0.14081 0.00000 -0.14493 -0.26862 D13 1.46004 -0.00713 -0.12563 0.00000 -0.12765 1.33239 D14 1.99171 -0.01191 -0.15743 0.00000 -0.15181 1.83990 D15 0.07657 0.00765 0.08784 0.00000 0.08636 0.16293 D16 3.10391 -0.00114 -0.04320 0.00000 -0.04840 3.05551 D17 -1.59554 -0.00050 -0.02803 0.00000 -0.03112 -1.62667 D18 -1.06387 -0.00528 -0.05983 0.00000 -0.05528 -1.11915 D19 1.90558 0.00425 0.11183 0.00000 0.10817 2.01375 D20 -1.35027 -0.00454 -0.01921 0.00000 -0.02659 -1.37686 D21 0.23347 -0.00390 -0.00404 0.00000 -0.00931 0.22415 D22 0.76514 -0.00868 -0.03584 0.00000 -0.03347 0.73167 D23 3.07042 -0.00022 0.07704 0.00000 0.07768 -3.13509 D24 0.93098 -0.00166 0.04034 0.00000 0.04619 0.97717 D25 1.21847 0.00558 0.00412 0.00000 0.00254 1.22101 D26 -2.04033 -0.00315 -0.13316 0.00000 -0.15745 -2.19778 D27 -0.67604 0.01018 0.09878 0.00000 0.09717 -0.57887 D28 -1.05137 -0.00078 -0.01371 0.00000 -0.03139 -1.08276 D29 3.13425 -0.00165 0.00609 0.00000 0.00573 3.13998 D30 3.04153 -0.00387 -0.07956 0.00000 -0.07861 2.96292 D31 -1.10639 0.00009 -0.04267 0.00000 -0.04707 -1.15346 D32 -1.85337 0.00643 0.12790 0.00000 0.14121 -1.71216 D33 1.21390 0.00066 0.04278 0.00000 0.05659 1.27049 D34 -1.85538 0.00923 0.13872 0.00000 0.14826 -1.70711 D35 1.21189 0.00346 0.05360 0.00000 0.06364 1.27554 D36 0.10804 0.00596 0.12224 0.00000 0.11849 0.22653 D37 -3.10788 0.00019 0.03713 0.00000 0.03387 -3.07401 D38 3.00700 -0.01156 -0.15923 0.00000 -0.18342 2.82358 D39 -0.20892 -0.01733 -0.24435 0.00000 -0.26803 -0.47695 D40 -0.05558 0.00365 -0.01882 0.00000 -0.01008 -0.06566 D41 -0.57519 0.00824 0.01474 0.00000 0.01397 -0.56123 D42 -1.86375 -0.00479 -0.07538 0.00000 -0.06903 -1.93278 D43 1.34795 -0.00176 0.00513 0.00000 0.01607 1.36403 D44 -1.28635 0.00943 0.11087 0.00000 0.11119 -1.17516 D45 -1.80596 0.01401 0.14442 0.00000 0.13524 -1.67072 D46 -3.09451 0.00099 0.05431 0.00000 0.05224 -3.04227 D47 0.11719 0.00402 0.13482 0.00000 0.13734 0.25453 D48 1.78148 0.00345 0.02662 0.00000 0.02908 1.81055 D49 1.26187 0.00803 0.06017 0.00000 0.05312 1.31499 D50 -0.02669 -0.00499 -0.02994 0.00000 -0.02987 -0.05656 D51 -3.09817 -0.00196 0.05056 0.00000 0.05523 -3.04294 D52 0.72189 -0.00957 -0.12293 0.00000 -0.11789 0.60400 D53 -1.11097 -0.00229 -0.02430 0.00000 -0.02376 -1.13473 D54 2.09907 0.00067 0.05469 0.00000 0.06173 2.16080 Item Value Threshold Converged? Maximum Force 0.035099 0.000450 NO RMS Force 0.008723 0.000300 NO Maximum Displacement 0.321939 0.001800 NO RMS Displacement 0.093034 0.001200 NO Predicted change in Energy=-4.817798D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076793 -0.275927 0.944367 2 6 0 0.135093 0.511612 -0.133920 3 1 0 -0.076425 0.257778 1.873459 4 1 0 0.090724 -1.300771 1.084107 5 1 0 0.093611 1.588869 -0.089754 6 6 0 0.181993 -0.150459 -1.347977 7 1 0 0.324496 0.433374 -2.182400 8 1 0 0.297347 -1.153019 -1.293332 9 6 0 -1.498638 -0.447840 -1.608590 10 6 0 -1.825693 -1.298234 -0.465394 11 1 0 -1.529873 -0.962611 -2.544701 12 1 0 -1.656846 0.576307 -1.762971 13 1 0 -1.869648 -2.372015 -0.548130 14 6 0 -1.886776 -0.726801 0.713772 15 1 0 -2.032028 -1.306560 1.602632 16 1 0 -1.929771 0.262499 0.749430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351967 0.000000 3 H 1.071472 2.034389 0.000000 4 H 1.047805 2.184100 1.755019 0.000000 5 H 2.139137 1.078959 2.378008 3.118971 0.000000 6 C 2.310314 1.383644 3.257466 2.691947 2.148534 7 H 3.231225 2.058705 4.079407 3.705668 2.401592 8 H 2.432399 2.035083 3.486921 2.390970 3.001343 9 C 2.927249 2.400891 3.826911 3.241015 2.998383 10 C 2.468034 2.688885 3.309282 2.464471 3.487148 11 H 3.841429 3.279834 4.808534 3.988601 3.895191 12 H 3.248468 2.422610 3.977790 3.831876 2.624697 13 H 3.136154 3.536363 3.999444 2.766734 4.444446 14 C 1.879495 2.517976 2.364664 2.092151 3.151176 15 H 2.306179 3.319304 2.518905 2.185173 3.970645 16 H 1.939441 2.259652 2.167568 2.576475 2.560773 6 7 8 9 10 6 C 0.000000 7 H 1.028315 0.000000 8 H 1.010653 1.818742 0.000000 9 C 1.726520 2.104665 1.955051 0.000000 10 C 2.475306 3.251137 2.283389 1.461859 0.000000 11 H 2.241032 2.349196 2.222816 1.068770 2.126892 12 H 2.020331 2.030287 2.651414 1.047731 2.286071 13 H 3.127986 3.918586 2.595601 2.228155 1.077861 14 C 2.977042 3.824074 2.996751 2.371041 1.311755 15 H 3.865818 4.786130 3.719700 3.366579 2.078311 16 H 3.004862 3.702236 3.337158 2.500144 1.980536 11 12 13 14 15 11 H 0.000000 12 H 1.730749 0.000000 13 H 2.467421 3.195892 0.000000 14 C 3.286432 2.808062 2.073504 0.000000 15 H 4.191758 3.874691 2.405689 1.071117 0.000000 16 H 3.537247 2.546591 2.937337 0.990876 1.788954 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995958 -1.046026 0.283471 2 6 0 -0.225144 -1.296261 -0.240081 3 1 0 1.785338 -1.601660 -0.181505 4 1 0 1.273021 -0.694647 1.230923 5 1 0 -0.366974 -1.831250 -1.166269 6 6 0 -1.274512 -0.626414 0.363745 7 1 0 -2.209628 -0.789652 -0.031657 8 1 0 -1.069899 -0.218987 1.265718 9 6 0 -1.061046 0.953656 -0.298589 10 6 0 0.261226 1.309070 0.213570 11 1 0 -1.853028 1.526417 0.133821 12 1 0 -1.354201 0.599587 -1.240097 13 1 0 0.386424 1.922448 1.090996 14 6 0 1.297106 0.707822 -0.321364 15 1 0 2.284044 0.854737 0.068073 16 1 0 1.163376 0.221924 -1.174508 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9208777 4.7537375 2.8138142 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 243.7666983025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687468. SCF Done: E(RHF) = -231.528876969 A.U. after 15 cycles Convg = 0.9378D-08 -V/T = 1.9963 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051811635 0.044287132 0.041017953 2 6 0.052080873 -0.003656185 0.021636650 3 1 -0.005933482 -0.002575202 0.010393224 4 1 0.028682373 -0.012128533 -0.008012643 5 1 -0.001872911 -0.005540904 0.003524976 6 6 -0.040290242 0.018573668 -0.001214021 7 1 0.030485371 0.008516364 -0.037934976 8 1 0.057176136 -0.047935430 -0.010395982 9 6 -0.000439633 -0.039746852 0.000496305 10 6 -0.046418915 0.002299266 -0.065826049 11 1 -0.001757705 -0.003794549 -0.008898225 12 1 -0.045364592 0.016007192 0.009182801 13 1 0.004444527 0.004307678 -0.008459031 14 6 -0.029638814 -0.049731233 0.036434175 15 1 -0.007905793 0.003634276 0.003535443 16 1 -0.045058829 0.067483310 0.014519398 ------------------------------------------------------------------- Cartesian Forces: Max 0.067483310 RMS 0.029958008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070809151 RMS 0.013589292 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02558 0.02874 0.03365 0.03530 0.03636 Eigenvalues --- 0.04507 0.04782 0.04927 0.05106 0.05712 Eigenvalues --- 0.06113 0.06853 0.07396 0.08196 0.08778 Eigenvalues --- 0.09242 0.09912 0.10789 0.11015 0.12039 Eigenvalues --- 0.12239 0.12760 0.13274 0.13907 0.15717 Eigenvalues --- 0.15958 0.26945 0.28699 0.29583 0.31490 Eigenvalues --- 0.34153 0.36518 0.36530 0.36943 0.36943 Eigenvalues --- 0.37009 0.38196 0.39795 0.40912 0.53102 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.37779623D-02 EMin= 2.55816338D-02 Quartic linear search produced a step of 0.08018. Iteration 1 RMS(Cart)= 0.04065452 RMS(Int)= 0.00219381 Iteration 2 RMS(Cart)= 0.00139064 RMS(Int)= 0.00114803 Iteration 3 RMS(Cart)= 0.00000308 RMS(Int)= 0.00114802 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114802 Iteration 1 RMS(Cart)= 0.00013987 RMS(Int)= 0.00018945 Iteration 2 RMS(Cart)= 0.00007867 RMS(Int)= 0.00021106 Iteration 3 RMS(Cart)= 0.00004471 RMS(Int)= 0.00023967 Iteration 4 RMS(Cart)= 0.00002573 RMS(Int)= 0.00026013 Iteration 5 RMS(Cart)= 0.00001504 RMS(Int)= 0.00027323 Iteration 6 RMS(Cart)= 0.00000894 RMS(Int)= 0.00028136 Iteration 7 RMS(Cart)= 0.00000541 RMS(Int)= 0.00028638 Iteration 8 RMS(Cart)= 0.00000333 RMS(Int)= 0.00028948 Iteration 9 RMS(Cart)= 0.00000208 RMS(Int)= 0.00029140 Iteration 10 RMS(Cart)= 0.00000132 RMS(Int)= 0.00029259 Iteration 11 RMS(Cart)= 0.00000084 RMS(Int)= 0.00029334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55485 0.01107 -0.00248 0.02504 0.02166 2.57650 R2 2.02479 0.00773 -0.00007 0.01630 0.01623 2.04102 R3 1.98007 0.01130 -0.00194 0.02589 0.02395 2.00401 R4 3.55173 0.03268 0.00000 0.00000 0.00000 3.55173 R5 3.66501 0.02853 0.01009 0.07141 0.08261 3.74762 R6 2.03894 -0.00532 0.00026 -0.01129 -0.01103 2.02791 R7 2.61471 0.05606 -0.00040 0.09185 0.09156 2.70627 R8 4.27012 0.01590 0.03664 0.10959 0.14746 4.41758 R9 3.95359 0.02529 0.01160 0.08524 0.09870 4.05229 R10 1.94323 0.02688 -0.00332 0.07319 0.07016 2.01339 R11 1.90986 0.03081 -0.00523 0.06967 0.06466 1.97452 R12 3.26265 0.00867 0.00000 0.00000 -0.00003 3.26262 R13 3.81787 0.02068 0.01792 0.12074 0.14004 3.95792 R14 3.97724 0.02029 0.02152 0.09563 0.11773 4.09497 R15 3.69451 0.01774 0.00921 0.09399 0.10448 3.79899 R16 4.31498 0.01175 0.03803 0.11930 0.15838 4.47336 R17 2.76251 -0.01083 0.00629 -0.02972 -0.02438 2.73813 R18 2.01968 0.00967 -0.00028 0.02020 0.01992 2.03960 R19 1.97992 0.01599 -0.00168 0.03459 0.03303 2.01296 R20 2.03686 -0.00382 0.00017 -0.00816 -0.00798 2.02888 R21 2.47886 0.07081 -0.00622 0.11750 0.11116 2.59002 R22 2.02412 0.00204 -0.00009 0.00424 0.00414 2.02826 R23 1.87248 0.04803 -0.00691 0.10620 0.09964 1.97212 A1 1.98382 0.01453 -0.00583 0.06371 0.05779 2.04160 A2 2.27978 -0.01765 0.00596 -0.09628 -0.09181 2.18797 A3 1.76483 -0.00731 0.01592 0.00579 0.02103 1.78586 A4 1.95141 0.00569 -0.00448 0.01187 0.00570 1.95711 A5 1.79898 0.00464 -0.00852 -0.00851 -0.01769 1.78129 A6 1.51997 -0.00059 -0.00495 -0.01802 -0.02288 1.49709 A7 2.02382 0.00516 0.00397 0.06748 0.07182 2.09564 A8 2.14471 -0.00816 0.00364 -0.03062 -0.02772 2.11698 A9 2.01130 0.00766 -0.00675 0.03449 0.02690 2.03820 A10 2.11176 -0.00008 0.00212 -0.01270 -0.01093 2.10083 A11 1.62977 -0.00850 0.00094 -0.03151 -0.03011 1.59965 A12 1.89783 -0.00084 -0.00078 -0.00412 -0.00525 1.89258 A13 2.03199 0.00999 -0.00398 0.03066 0.02360 2.05560 A14 2.01650 0.00838 -0.00437 0.00727 -0.00017 2.01633 A15 1.75368 0.01167 -0.01000 0.03010 0.01911 1.77279 A16 1.54805 0.00187 -0.00534 0.01067 0.00750 1.55555 A17 2.20343 -0.02059 0.00631 -0.06647 -0.06218 2.14124 A18 1.32350 0.00882 0.01186 0.07130 0.08238 1.40588 A19 2.06217 -0.00050 0.00348 0.02895 0.03070 2.09287 A20 1.54736 -0.01204 0.00016 -0.07266 -0.07146 1.47590 A21 1.77209 0.00121 0.01423 0.01566 0.02989 1.80198 A22 1.81689 0.00591 -0.00684 0.01382 0.00632 1.82321 A23 0.92633 0.00480 -0.00497 -0.00440 -0.01062 0.91572 A24 2.27913 0.00612 0.00971 0.02105 0.02955 2.30868 A25 1.55898 -0.00436 -0.00276 -0.01173 -0.01315 1.54583 A26 1.24650 0.01077 0.00971 0.08649 0.09679 1.34329 A27 1.56515 0.00025 -0.00330 0.00345 0.00014 1.56529 A28 2.11186 0.01005 0.00779 0.06970 0.07791 2.18977 A29 1.98038 0.00441 -0.00616 0.01781 0.00987 1.99025 A30 2.27848 -0.01929 0.00539 -0.08307 -0.08094 2.19754 A31 1.91488 0.00982 -0.00616 0.01774 0.00712 1.92200 A32 1.64430 -0.00871 0.00168 -0.03252 -0.02988 1.61443 A33 1.91934 -0.00010 0.00029 -0.01303 -0.01356 1.90578 A34 2.12777 -0.00842 0.00299 -0.03547 -0.03269 2.09507 A35 2.04877 0.00294 -0.00517 0.01084 0.00485 2.05361 A36 2.09564 0.00505 0.00148 0.01916 0.02050 2.11614 A37 1.74157 0.00831 -0.00991 0.03462 0.02461 1.76618 A38 1.73009 0.00009 0.00943 0.00743 0.01718 1.74727 A39 1.56639 0.00432 -0.00779 0.01284 0.00702 1.57341 A40 1.40280 0.00535 0.00971 0.03232 0.04176 1.44456 A41 1.88447 -0.00847 0.00467 0.02017 0.02279 1.90726 A42 2.11355 0.00291 -0.00025 0.00601 0.00513 2.11867 A43 2.05930 0.00311 -0.00238 0.01513 0.01105 2.07035 A44 2.09978 -0.00620 0.00196 -0.03150 -0.03039 2.06939 A45 1.62718 -0.00853 -0.00001 -0.07156 -0.07046 1.55672 D1 -0.21948 0.00484 -0.00949 -0.00622 -0.01567 -0.23515 D2 3.10849 0.00821 -0.00150 0.04743 0.04549 -3.12921 D3 -2.93418 -0.00565 0.00965 0.04556 0.05319 -2.88099 D4 0.39378 -0.00228 0.01765 0.09921 0.11435 0.50813 D5 1.69591 0.01158 -0.01215 0.01041 -0.00146 1.69445 D6 -1.25931 0.01494 -0.00416 0.06405 0.05971 -1.19961 D7 1.02341 -0.01277 0.00503 -0.04942 -0.04375 0.97966 D8 -3.09635 -0.00708 0.00531 -0.02998 -0.02420 -3.12055 D9 3.07849 0.00188 0.00255 0.01875 0.02052 3.09901 D10 -1.04127 0.00757 0.00284 0.03820 0.04007 -1.00121 D11 3.12198 0.00381 -0.00082 0.01496 0.01458 3.13656 D12 -0.26862 -0.00803 -0.01162 -0.10655 -0.11844 -0.38707 D13 1.33239 -0.00352 -0.01024 -0.04966 -0.06050 1.27188 D14 1.83990 -0.00542 -0.01217 -0.06594 -0.07930 1.76060 D15 0.16293 0.00807 0.00692 0.06972 0.07715 0.24008 D16 3.05551 -0.00377 -0.00388 -0.05179 -0.05587 2.99963 D17 -1.62667 0.00074 -0.00250 0.00510 0.00207 -1.62460 D18 -1.11915 -0.00115 -0.00443 -0.01118 -0.01673 -1.13588 D19 2.01375 -0.00345 0.00867 0.01976 0.02981 2.04356 D20 -1.37686 -0.01529 -0.00213 -0.10175 -0.10321 -1.48007 D21 0.22415 -0.01078 -0.00075 -0.04487 -0.04527 0.17888 D22 0.73167 -0.01268 -0.00268 -0.06114 -0.06407 0.66760 D23 -3.13509 -0.00681 0.00623 -0.00937 -0.00280 -3.13789 D24 0.97717 -0.00263 0.00370 0.02005 0.02362 1.00079 D25 1.22101 0.01100 0.00020 0.05606 0.05530 1.27631 D26 -2.19778 0.00346 -0.01262 -0.06169 -0.07021 -2.26799 D27 -0.57887 0.00336 0.00779 0.01968 0.02627 -0.55260 D28 -1.08276 0.00284 -0.00252 0.02693 0.02367 -1.05910 D29 3.13998 -0.00462 0.00046 -0.00376 -0.00198 3.13800 D30 2.96292 0.00035 -0.00630 -0.01876 -0.02560 2.93732 D31 -1.15346 0.00170 -0.00377 -0.01766 -0.02121 -1.17468 D32 -1.71216 -0.00644 0.01132 -0.00302 0.00821 -1.70395 D33 1.27049 -0.00906 0.00454 -0.04016 -0.03495 1.23554 D34 -1.70711 -0.00016 0.01189 0.01049 0.02193 -1.68518 D35 1.27554 -0.00277 0.00510 -0.02665 -0.02123 1.25431 D36 0.22653 0.00276 0.00950 0.02835 0.03648 0.26301 D37 -3.07401 0.00014 0.00272 -0.00879 -0.00668 -3.08069 D38 2.82358 -0.00459 -0.01471 -0.07017 -0.08228 2.74130 D39 -0.47695 -0.00721 -0.02149 -0.10731 -0.12544 -0.60239 D40 -0.06566 0.00926 -0.00081 0.02756 0.02665 -0.03901 D41 -0.56123 0.01099 0.00112 0.03773 0.03905 -0.52218 D42 -1.93278 0.00241 -0.00554 -0.00738 -0.01378 -1.94656 D43 1.36403 0.00429 0.00129 0.07106 0.07173 1.43576 D44 -1.17516 0.00468 0.00892 0.02878 0.03846 -1.13670 D45 -1.67072 0.00641 0.01084 0.03895 0.05086 -1.61986 D46 -3.04227 -0.00217 0.00419 -0.00616 -0.00197 -3.04424 D47 0.25453 -0.00028 0.01101 0.07228 0.08354 0.33807 D48 1.81055 0.00084 0.00233 -0.01286 -0.01034 1.80022 D49 1.31499 0.00257 0.00426 -0.00268 0.00206 1.31705 D50 -0.05656 -0.00601 -0.00240 -0.04780 -0.05077 -0.10733 D51 -3.04294 -0.00413 0.00443 0.03065 0.03474 -3.00820 D52 0.60400 0.00272 -0.00945 -0.00432 -0.01298 0.59103 D53 -1.13473 0.00123 -0.00191 -0.03815 -0.04030 -1.17504 D54 2.16080 0.00227 0.00495 0.03622 0.03960 2.20040 Item Value Threshold Converged? Maximum Force 0.071970 0.000450 NO RMS Force 0.012881 0.000300 NO Maximum Displacement 0.178810 0.001800 NO RMS Displacement 0.040774 0.001200 NO Predicted change in Energy=-4.168260D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083593 -0.252399 0.985434 2 6 0 0.168397 0.514301 -0.113477 3 1 0 -0.107266 0.252338 1.940008 4 1 0 0.153422 -1.281408 1.083314 5 1 0 0.123931 1.585533 -0.067876 6 6 0 0.183319 -0.156514 -1.378659 7 1 0 0.374047 0.428358 -2.248549 8 1 0 0.360414 -1.185563 -1.340635 9 6 0 -1.496638 -0.469825 -1.624423 10 6 0 -1.847094 -1.306462 -0.494514 11 1 0 -1.539911 -0.976300 -2.576536 12 1 0 -1.751468 0.557529 -1.743924 13 1 0 -1.881698 -2.373704 -0.606279 14 6 0 -1.887940 -0.719573 0.743381 15 1 0 -2.053363 -1.298965 1.631600 16 1 0 -1.973787 0.318855 0.801733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363427 0.000000 3 H 1.080061 2.088400 0.000000 4 H 1.060479 2.158032 1.776024 0.000000 5 H 2.128503 1.073124 2.421251 3.089572 0.000000 6 C 2.381044 1.432097 3.356359 2.706952 2.180919 7 H 3.336392 2.146675 4.219793 3.751438 2.481320 8 H 2.545297 2.105309 3.612327 2.434658 3.058564 9 C 2.975789 2.454344 3.893204 3.273103 3.045255 10 C 2.532041 2.742730 3.373982 2.547986 3.525704 11 H 3.915677 3.347666 4.895017 4.044128 3.952814 12 H 3.299573 2.519148 4.045725 3.873443 2.717176 13 H 3.204163 3.575796 4.065499 2.861738 4.470792 14 C 1.879497 2.546600 2.355276 2.144381 3.165324 15 H 2.322245 3.356999 2.507778 2.273945 3.993639 16 H 1.983157 2.337683 2.187234 2.676779 2.600214 6 7 8 9 10 6 C 0.000000 7 H 1.065440 0.000000 8 H 1.044869 1.851819 0.000000 9 C 1.726504 2.166963 2.010337 0.000000 10 C 2.495329 3.319594 2.367198 1.448956 0.000000 11 H 2.253104 2.396638 2.276505 1.079310 2.130301 12 H 2.094439 2.188412 2.767861 1.065211 2.246025 13 H 3.126787 3.954363 2.641595 2.193090 1.073636 14 C 3.018311 3.922496 3.100865 2.412879 1.370581 15 H 3.920407 4.891985 3.830582 3.405745 2.136109 16 H 3.103737 3.850784 3.507350 2.595365 2.082777 11 12 13 14 15 11 H 0.000000 12 H 1.758020 0.000000 13 H 2.439563 3.146954 0.000000 14 C 3.347967 2.799339 2.134893 0.000000 15 H 4.251606 3.864177 2.488500 1.073309 0.000000 16 H 3.643951 2.566468 3.039876 1.043603 1.819987 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.198852 -0.864637 0.278218 2 6 0 0.030187 -1.345107 -0.233939 3 1 0 2.114335 -1.234816 -0.159263 4 1 0 1.339732 -0.526603 1.273456 5 1 0 0.008140 -1.884879 -1.161169 6 6 0 -1.181296 -0.839731 0.338601 7 1 0 -2.103982 -1.200999 -0.052930 8 1 0 -1.093360 -0.443976 1.301615 9 6 0 -1.223819 0.763653 -0.300280 10 6 0 -0.009141 1.359852 0.217965 11 1 0 -2.129564 1.190445 0.102689 12 1 0 -1.384125 0.444139 -1.303718 13 1 0 -0.044512 1.972012 1.099273 14 6 0 1.183701 0.924365 -0.297759 15 1 0 2.121485 1.259224 0.102768 16 1 0 1.180947 0.435084 -1.219552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7002643 4.6664742 2.7131832 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 239.6111737663 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687468. SCF Done: E(RHF) = -231.573239842 A.U. after 15 cycles Convg = 0.3677D-08 -V/T = 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.050707620 0.023106051 0.023055472 2 6 0.038049260 -0.016505749 -0.003822211 3 1 -0.002800396 -0.002110930 0.000133597 4 1 0.019251551 -0.003240020 -0.004082532 5 1 -0.002140488 -0.000425134 0.000306960 6 6 -0.029569680 0.015088192 0.013428942 7 1 0.019104695 -0.004091363 -0.007319836 8 1 0.044222092 -0.015155040 -0.008064175 9 6 -0.003413244 -0.016226193 -0.004328359 10 6 -0.036354994 0.025709449 -0.003887950 11 1 -0.001086718 0.000045423 -0.001564408 12 1 -0.030102489 0.001501909 0.007409709 13 1 0.003408047 0.001073616 -0.001360823 14 6 -0.025444490 -0.024472022 -0.016772801 15 1 -0.006102320 0.001841377 0.000362992 16 1 -0.037728447 0.013860434 0.006505421 ------------------------------------------------------------------- Cartesian Forces: Max 0.050707620 RMS 0.018401599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027433549 RMS 0.006133134 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.44D-02 DEPred=-4.17D-02 R= 1.06D+00 SS= 1.41D+00 RLast= 6.05D-01 DXNew= 8.4853D-01 1.8152D+00 Trust test= 1.06D+00 RLast= 6.05D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02550 0.02908 0.03108 0.03393 0.03553 Eigenvalues --- 0.04694 0.04820 0.04974 0.05259 0.05880 Eigenvalues --- 0.06211 0.06738 0.07406 0.07969 0.08458 Eigenvalues --- 0.09071 0.09749 0.10800 0.11115 0.11672 Eigenvalues --- 0.12022 0.12581 0.13147 0.13762 0.14216 Eigenvalues --- 0.15629 0.26719 0.28705 0.29091 0.31027 Eigenvalues --- 0.34031 0.36515 0.36528 0.36937 0.36943 Eigenvalues --- 0.37030 0.38569 0.39918 0.40930 0.62582 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.39588966D-02 EMin= 2.55016844D-02 Quartic linear search produced a step of 0.97728. Iteration 1 RMS(Cart)= 0.05256543 RMS(Int)= 0.01326633 Iteration 2 RMS(Cart)= 0.00900679 RMS(Int)= 0.00434578 Iteration 3 RMS(Cart)= 0.00007627 RMS(Int)= 0.00434475 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00434475 Iteration 1 RMS(Cart)= 0.00045813 RMS(Int)= 0.00061440 Iteration 2 RMS(Cart)= 0.00025409 RMS(Int)= 0.00068469 Iteration 3 RMS(Cart)= 0.00014261 RMS(Int)= 0.00077667 Iteration 4 RMS(Cart)= 0.00008121 RMS(Int)= 0.00084172 Iteration 5 RMS(Cart)= 0.00004700 RMS(Int)= 0.00088296 Iteration 6 RMS(Cart)= 0.00002769 RMS(Int)= 0.00090833 Iteration 7 RMS(Cart)= 0.00001660 RMS(Int)= 0.00092384 Iteration 8 RMS(Cart)= 0.00001011 RMS(Int)= 0.00093332 Iteration 9 RMS(Cart)= 0.00000625 RMS(Int)= 0.00093914 Iteration 10 RMS(Cart)= 0.00000391 RMS(Int)= 0.00094272 Iteration 11 RMS(Cart)= 0.00000247 RMS(Int)= 0.00094495 Iteration 12 RMS(Cart)= 0.00000157 RMS(Int)= 0.00094633 Iteration 13 RMS(Cart)= 0.00000100 RMS(Int)= 0.00094720 Iteration 14 RMS(Cart)= 0.00000064 RMS(Int)= 0.00094774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57650 -0.00189 0.02116 -0.01263 0.00368 2.58018 R2 2.04102 -0.00081 0.01586 -0.01425 0.00161 2.04263 R3 2.00401 0.00102 0.02340 -0.00917 0.01275 2.01676 R4 3.55173 0.02743 0.00000 0.00000 0.00000 3.55173 R5 3.74762 0.02210 0.08073 0.11219 0.19695 3.94458 R6 2.02791 -0.00032 -0.01078 0.00663 -0.00414 2.02377 R7 2.70627 0.00303 0.08948 -0.05194 0.03768 2.74395 R8 4.41758 0.01349 0.14411 0.13797 0.28536 4.70294 R9 4.05229 0.02180 0.09646 0.11264 0.21518 4.26747 R10 2.01339 0.00362 0.06856 -0.02757 0.04103 2.05442 R11 1.97452 0.00791 0.06319 -0.01669 0.04699 2.02151 R12 3.26262 0.00674 -0.00003 0.00000 0.00000 3.26262 R13 3.95792 0.01503 0.13686 0.11402 0.25587 4.21378 R14 4.09497 0.00778 0.11505 0.04528 0.16279 4.25775 R15 3.79899 0.01295 0.10210 0.11229 0.22013 4.01911 R16 4.47336 0.01261 0.15478 0.15978 0.31774 4.79110 R17 2.73813 -0.01094 -0.02383 -0.01711 -0.04585 2.69228 R18 2.03960 0.00140 0.01947 -0.00764 0.01183 2.05143 R19 2.01296 0.00258 0.03228 -0.01383 0.01728 2.03024 R20 2.02888 -0.00104 -0.00780 0.00129 -0.00651 2.02237 R21 2.59002 -0.00205 0.10864 -0.09407 0.01441 2.60443 R22 2.02826 0.00025 0.00405 -0.00188 0.00217 2.03043 R23 1.97212 0.00616 0.09738 -0.05777 0.04119 2.01331 A1 2.04160 0.00641 0.05647 0.00240 0.05874 2.10034 A2 2.18797 -0.00725 -0.08972 -0.03212 -0.12401 2.06396 A3 1.78586 -0.00653 0.02055 0.00619 0.02551 1.81136 A4 1.95711 0.00326 0.00557 0.00329 0.00463 1.96174 A5 1.78129 0.00278 -0.01729 -0.01824 -0.03699 1.74430 A6 1.49709 0.00270 -0.02236 -0.00698 -0.02873 1.46836 A7 2.09564 -0.00319 0.07019 0.03906 0.11256 2.20820 A8 2.11698 -0.00340 -0.02709 0.00729 -0.02253 2.09445 A9 2.03820 0.00319 0.02629 -0.00298 0.01973 2.05793 A10 2.10083 -0.00035 -0.01068 -0.01655 -0.02813 2.07270 A11 1.59965 -0.00159 -0.02943 -0.00512 -0.03282 1.56684 A12 1.89258 -0.00562 -0.00513 -0.03587 -0.04382 1.84875 A13 2.05560 0.00329 0.02307 -0.01012 -0.00058 2.05502 A14 2.01633 0.00344 -0.00017 -0.01333 -0.02799 1.98834 A15 1.77279 0.00595 0.01867 0.01696 0.03285 1.80564 A16 1.55555 0.00190 0.00733 0.01530 0.02986 1.58541 A17 2.14124 -0.00991 -0.06077 -0.02779 -0.09800 2.04324 A18 1.40588 0.00654 0.08051 0.06213 0.14079 1.54667 A19 2.09287 0.00034 0.03000 0.04775 0.07428 2.16715 A20 1.47590 -0.00828 -0.06984 -0.07219 -0.13757 1.33833 A21 1.80198 0.00063 0.02921 0.00965 0.03880 1.84077 A22 1.82321 0.00194 0.00617 -0.00294 -0.00010 1.82311 A23 0.91572 -0.00231 -0.01037 -0.03697 -0.05053 0.86518 A24 2.30868 0.00056 0.02888 -0.00725 0.01889 2.32758 A25 1.54583 -0.00105 -0.01285 0.00600 -0.00375 1.54208 A26 1.34329 0.00993 0.09459 0.08898 0.18750 1.53079 A27 1.56529 0.00030 0.00013 0.00445 0.00431 1.56960 A28 2.18977 0.00523 0.07614 0.05165 0.13198 2.32175 A29 1.99025 0.00344 0.00964 0.01564 0.02047 2.01072 A30 2.19754 -0.01300 -0.07910 -0.07151 -0.15546 2.04208 A31 1.92200 0.00503 0.00696 0.00430 -0.00265 1.91934 A32 1.61443 -0.00347 -0.02920 -0.00619 -0.03143 1.58299 A33 1.90578 0.00011 -0.01326 -0.02098 -0.03741 1.86837 A34 2.09507 -0.00343 -0.03195 0.00253 -0.03046 2.06461 A35 2.05361 0.00338 0.00474 0.01200 0.01337 2.06698 A36 2.11614 -0.00032 0.02004 -0.02332 -0.00366 2.11248 A37 1.76618 0.00414 0.02405 0.01205 0.03511 1.80129 A38 1.74727 0.00020 0.01679 0.01741 0.03473 1.78201 A39 1.57341 0.00321 0.00686 0.01132 0.02415 1.59756 A40 1.44456 0.00396 0.04081 0.03071 0.07107 1.51563 A41 1.90726 -0.00460 0.02227 0.05472 0.07235 1.97961 A42 2.11867 0.00040 0.00501 -0.01244 -0.01079 2.10789 A43 2.07035 0.00253 0.01080 0.00087 0.00103 2.07138 A44 2.06939 -0.00360 -0.02970 -0.01207 -0.04649 2.02290 A45 1.55672 -0.00266 -0.06886 -0.05534 -0.12003 1.43668 D1 -0.23515 0.00305 -0.01532 -0.01832 -0.03336 -0.26852 D2 -3.12921 0.00554 0.04446 0.03882 0.08295 -3.04626 D3 -2.88099 -0.00399 0.05198 0.04353 0.08749 -2.79350 D4 0.50813 -0.00151 0.11176 0.10067 0.20381 0.71194 D5 1.69445 0.00502 -0.00142 -0.03531 -0.03509 1.65937 D6 -1.19961 0.00750 0.05835 0.02183 0.08123 -1.11838 D7 0.97966 -0.00540 -0.04276 -0.00122 -0.04447 0.93519 D8 -3.12055 -0.00341 -0.02365 -0.00396 -0.02831 3.13432 D9 3.09901 0.00017 0.02005 -0.00327 0.01476 3.11376 D10 -1.00121 0.00216 0.03915 -0.00601 0.03091 -0.97030 D11 3.13656 0.00395 0.01425 0.02537 0.03913 -3.10749 D12 -0.38707 -0.00658 -0.11575 -0.11411 -0.22922 -0.61629 D13 1.27188 -0.00066 -0.05913 -0.02805 -0.08795 1.18393 D14 1.76060 -0.00412 -0.07750 -0.05471 -0.13612 1.62448 D15 0.24008 0.00687 0.07540 0.07839 0.15324 0.39332 D16 2.99963 -0.00366 -0.05460 -0.06109 -0.11511 2.88452 D17 -1.62460 0.00226 0.00202 0.02497 0.02615 -1.59845 D18 -1.13588 -0.00120 -0.01635 -0.00169 -0.02202 -1.15790 D19 2.04356 0.00089 0.02914 0.03956 0.07304 2.11660 D20 -1.48007 -0.00965 -0.10087 -0.09992 -0.19531 -1.67538 D21 0.17888 -0.00373 -0.04424 -0.01386 -0.05405 0.12483 D22 0.66760 -0.00718 -0.06261 -0.04052 -0.10222 0.56538 D23 -3.13789 -0.00449 -0.00274 0.00506 0.00381 -3.13408 D24 1.00079 -0.00206 0.02308 0.03407 0.05489 1.05567 D25 1.27631 0.00837 0.05404 0.06194 0.10897 1.38528 D26 -2.26799 0.00065 -0.06861 -0.08062 -0.13410 -2.40209 D27 -0.55260 0.00316 0.02568 0.02048 0.04087 -0.51173 D28 -1.05910 0.00315 0.02313 0.02553 0.04819 -1.01091 D29 3.13800 -0.00176 -0.00193 0.00520 0.00763 -3.13755 D30 2.93732 0.00184 -0.02502 0.00253 -0.02513 2.91219 D31 -1.17468 -0.00004 -0.02073 -0.03199 -0.05144 -1.22612 D32 -1.70395 -0.00176 0.00802 0.02446 0.03198 -1.67197 D33 1.23554 -0.00378 -0.03416 -0.02607 -0.05941 1.17612 D34 -1.68518 -0.00035 0.02144 0.01199 0.03041 -1.65477 D35 1.25431 -0.00238 -0.02074 -0.03854 -0.06098 1.19333 D36 0.26301 0.00242 0.03565 0.03351 0.06546 0.32846 D37 -3.08069 0.00039 -0.00653 -0.01702 -0.02594 -3.10663 D38 2.74130 -0.00266 -0.08041 -0.04838 -0.11655 2.62476 D39 -0.60239 -0.00469 -0.12259 -0.09891 -0.20794 -0.81033 D40 -0.03901 0.00350 0.02604 -0.00052 0.02106 -0.01796 D41 -0.52218 0.00671 0.03816 0.01857 0.05491 -0.46727 D42 -1.94656 0.00011 -0.01347 -0.02557 -0.04323 -1.98978 D43 1.43576 0.00382 0.07010 0.08899 0.15472 1.59047 D44 -1.13670 0.00138 0.03759 0.01196 0.05058 -1.08612 D45 -1.61986 0.00459 0.04971 0.03105 0.08443 -1.53543 D46 -3.04424 -0.00200 -0.00192 -0.01309 -0.01370 -3.05795 D47 0.33807 0.00171 0.08164 0.10147 0.18424 0.52231 D48 1.80022 -0.00104 -0.01010 -0.03599 -0.04661 1.75361 D49 1.31705 0.00217 0.00202 -0.01690 -0.01275 1.30430 D50 -0.10733 -0.00443 -0.04961 -0.06104 -0.11089 -0.21822 D51 -3.00820 -0.00072 0.03395 0.05352 0.08705 -2.92114 D52 0.59103 -0.00023 -0.01268 -0.02117 -0.02950 0.56152 D53 -1.17504 -0.00247 -0.03939 -0.06972 -0.10788 -1.28292 D54 2.20040 0.00061 0.03870 0.04168 0.07600 2.27641 Item Value Threshold Converged? Maximum Force 0.013133 0.000450 NO RMS Force 0.004854 0.000300 NO Maximum Displacement 0.329968 0.001800 NO RMS Displacement 0.057056 0.001200 NO Predicted change in Energy=-2.773958D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082079 -0.245456 1.002985 2 6 0 0.229086 0.493550 -0.102136 3 1 0 -0.144970 0.224685 1.974263 4 1 0 0.280267 -1.247722 1.059006 5 1 0 0.171100 1.562280 -0.065423 6 6 0 0.181067 -0.164631 -1.395543 7 1 0 0.460690 0.417307 -2.270216 8 1 0 0.489973 -1.188546 -1.372965 9 6 0 -1.500692 -0.482544 -1.622349 10 6 0 -1.891005 -1.277529 -0.506373 11 1 0 -1.554973 -0.979836 -2.585787 12 1 0 -1.926079 0.501484 -1.692860 13 1 0 -1.907342 -2.341298 -0.622297 14 6 0 -1.887621 -0.699035 0.744542 15 1 0 -2.100829 -1.283036 1.620865 16 1 0 -2.075818 0.346526 0.824881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365374 0.000000 3 H 1.080911 2.126885 0.000000 4 H 1.067225 2.093537 1.785079 0.000000 5 H 2.115067 1.070931 2.459549 3.028592 0.000000 6 C 2.414273 1.452037 3.407853 2.684722 2.179803 7 H 3.383445 2.181749 4.291799 3.726740 2.501188 8 H 2.619504 2.124268 3.688402 2.441712 3.062416 9 C 2.993502 2.501188 3.908167 3.308621 3.065977 10 C 2.572071 2.791938 3.385091 2.676886 3.537121 11 H 3.948166 3.394445 4.922706 4.089545 3.974156 12 H 3.350498 2.678657 4.086167 3.937061 2.858671 13 H 3.219578 3.587654 4.053683 2.967881 4.457348 14 C 1.879497 2.572853 2.324286 2.258247 3.163530 15 H 2.352381 3.399043 2.494693 2.446742 4.012611 16 H 2.087381 2.488686 2.250355 2.854396 2.705428 6 7 8 9 10 6 C 0.000000 7 H 1.087150 0.000000 8 H 1.069735 1.839750 0.000000 9 C 1.726506 2.253106 2.126824 0.000000 10 C 2.514487 3.393241 2.535341 1.424692 0.000000 11 H 2.257227 2.472750 2.386692 1.085568 2.127323 12 H 2.229837 2.457050 2.965778 1.074354 2.138661 13 H 3.114039 3.991631 2.763957 2.149519 1.070191 14 C 3.024073 3.981150 3.221243 2.408060 1.378206 15 H 3.944185 4.959139 3.960328 3.394022 2.137568 16 H 3.207038 4.002314 3.710829 2.647085 2.108067 11 12 13 14 15 11 H 0.000000 12 H 1.768996 0.000000 13 H 2.415168 3.037740 0.000000 14 C 3.358659 2.717288 2.136741 0.000000 15 H 4.252742 3.767735 2.487796 1.074457 0.000000 16 H 3.696373 2.526946 3.057303 1.065397 1.813749 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.266147 -0.799341 0.258755 2 6 0 0.129902 -1.370060 -0.238712 3 1 0 2.229855 -1.040295 -0.167365 4 1 0 1.320504 -0.613673 1.308298 5 1 0 0.148634 -1.857495 -1.192101 6 6 0 -1.144933 -0.919345 0.290498 7 1 0 -2.046168 -1.398357 -0.083960 8 1 0 -1.120336 -0.674639 1.331578 9 6 0 -1.264750 0.705799 -0.279917 10 6 0 -0.111837 1.372217 0.226469 11 1 0 -2.213110 1.061029 0.111085 12 1 0 -1.329449 0.584584 -1.345449 13 1 0 -0.205296 1.926213 1.137328 14 6 0 1.124841 1.002564 -0.256685 15 1 0 2.023807 1.425166 0.152857 16 1 0 1.195334 0.636465 -1.254719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6458561 4.5670473 2.6548733 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.6500353915 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687468. SCF Done: E(RHF) = -231.604231274 A.U. after 14 cycles Convg = 0.5392D-08 -V/T = 2.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049690776 0.005303004 0.014308527 2 6 0.015310884 -0.002180839 -0.013626098 3 1 0.001399746 0.001281348 -0.003740668 4 1 0.001915647 -0.005061980 0.001312736 5 1 -0.002622936 0.002848533 -0.001160548 6 6 -0.010180231 0.007872514 0.014592304 7 1 0.004847571 -0.007227631 0.006632006 8 1 0.019776560 0.000489031 -0.006858675 9 6 -0.007450069 0.002736424 -0.015842232 10 6 -0.017100079 0.004603160 0.012057542 11 1 -0.000887224 0.001035777 0.003049950 12 1 -0.004270457 0.001596557 0.001003287 13 1 0.002801133 -0.003305489 0.002926328 14 6 -0.030574496 -0.009853002 -0.017112260 15 1 -0.002124606 0.000055561 -0.000042438 16 1 -0.020532219 -0.000192968 0.002500237 ------------------------------------------------------------------- Cartesian Forces: Max 0.049690776 RMS 0.011831127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022287933 RMS 0.003897198 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.10D-02 DEPred=-2.77D-02 R= 1.12D+00 SS= 1.41D+00 RLast= 1.05D+00 DXNew= 1.4270D+00 3.1429D+00 Trust test= 1.12D+00 RLast= 1.05D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02481 0.02615 0.03019 0.03417 0.03527 Eigenvalues --- 0.04717 0.05049 0.05144 0.05556 0.06311 Eigenvalues --- 0.06433 0.06706 0.07439 0.07674 0.08011 Eigenvalues --- 0.08947 0.09786 0.10664 0.11046 0.11377 Eigenvalues --- 0.11725 0.12286 0.13005 0.13581 0.14239 Eigenvalues --- 0.15360 0.26610 0.28374 0.28769 0.30243 Eigenvalues --- 0.33791 0.36521 0.36584 0.36940 0.36948 Eigenvalues --- 0.37151 0.39178 0.40144 0.40762 0.63064 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.40994403D-03 EMin= 2.48069876D-02 Quartic linear search produced a step of 0.34173. Iteration 1 RMS(Cart)= 0.02493174 RMS(Int)= 0.00197779 Iteration 2 RMS(Cart)= 0.00077367 RMS(Int)= 0.00179256 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00179255 Iteration 1 RMS(Cart)= 0.00009402 RMS(Int)= 0.00012124 Iteration 2 RMS(Cart)= 0.00005140 RMS(Int)= 0.00013522 Iteration 3 RMS(Cart)= 0.00002836 RMS(Int)= 0.00015307 Iteration 4 RMS(Cart)= 0.00001583 RMS(Int)= 0.00016538 Iteration 5 RMS(Cart)= 0.00000896 RMS(Int)= 0.00017298 Iteration 6 RMS(Cart)= 0.00000515 RMS(Int)= 0.00017754 Iteration 7 RMS(Cart)= 0.00000301 RMS(Int)= 0.00018026 Iteration 8 RMS(Cart)= 0.00000179 RMS(Int)= 0.00018188 Iteration 9 RMS(Cart)= 0.00000108 RMS(Int)= 0.00018284 Iteration 10 RMS(Cart)= 0.00000066 RMS(Int)= 0.00018343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58018 0.00099 0.00126 0.01715 0.01649 2.59668 R2 2.04263 -0.00289 0.00055 -0.00725 -0.00670 2.03592 R3 2.01676 0.00026 0.00436 0.00994 0.01379 2.03055 R4 3.55173 0.02229 0.00000 0.00000 0.00000 3.55173 R5 3.94458 0.01570 0.06731 0.07706 0.14517 4.08975 R6 2.02377 0.00294 -0.00142 0.00944 0.00802 2.03179 R7 2.74395 -0.00968 0.01288 -0.02149 -0.00834 2.73561 R8 4.70294 0.01059 0.09752 0.06150 0.15956 4.86250 R9 4.26747 0.01090 0.07353 -0.00025 0.07470 4.34216 R10 2.05442 -0.00615 0.01402 -0.02180 -0.00781 2.04661 R11 2.02151 0.00101 0.01606 -0.00009 0.01710 2.03860 R12 3.26262 0.00481 0.00000 0.00000 0.00000 3.26262 R13 4.21378 0.00433 0.08744 0.00156 0.08964 4.30342 R14 4.25775 -0.00105 0.05563 0.00184 0.05833 4.31609 R15 4.01911 0.00621 0.07522 0.04484 0.12093 4.14005 R16 4.79110 0.00912 0.10858 0.06925 0.17849 4.96959 R17 2.69228 0.00551 -0.01567 0.03205 0.01480 2.70708 R18 2.05143 -0.00314 0.00404 -0.00972 -0.00568 2.04575 R19 2.03024 0.00025 0.00590 0.00573 0.01165 2.04188 R20 2.02237 0.00293 -0.00222 0.01045 0.00823 2.03060 R21 2.60443 -0.00917 0.00492 -0.00496 -0.00029 2.60414 R22 2.03043 0.00036 0.00074 0.00159 0.00233 2.03276 R23 2.01331 -0.00098 0.01407 0.00164 0.01680 2.03011 A1 2.10034 -0.00135 0.02007 -0.03766 -0.01753 2.08281 A2 2.06396 0.00420 -0.04238 0.03375 -0.01006 2.05390 A3 1.81136 -0.00353 0.00872 -0.00651 0.00173 1.81309 A4 1.96174 0.00041 0.00158 0.00486 0.00537 1.96712 A5 1.74430 0.00334 -0.01264 0.01096 -0.00240 1.74190 A6 1.46836 0.00336 -0.00982 0.00152 -0.00754 1.46082 A7 2.20820 -0.00820 0.03846 -0.01407 0.02487 2.23306 A8 2.09445 0.00005 -0.00770 0.01350 0.00420 2.09865 A9 2.05793 0.00061 0.00674 -0.01341 -0.00769 2.05024 A10 2.07270 -0.00064 -0.00961 -0.00571 -0.01612 2.05658 A11 1.56684 0.00162 -0.01121 -0.00918 -0.02005 1.54679 A12 1.84875 -0.00444 -0.01498 -0.01102 -0.02709 1.82167 A13 2.05502 -0.00075 -0.00020 -0.01373 -0.02101 2.03401 A14 1.98834 0.00067 -0.00957 0.01600 -0.00087 1.98747 A15 1.80564 0.00473 0.01123 0.01684 0.02722 1.83287 A16 1.58541 0.00337 0.01020 0.01377 0.02590 1.61131 A17 2.04324 -0.00302 -0.03349 -0.03710 -0.07575 1.96749 A18 1.54667 0.00099 0.04811 0.00864 0.05717 1.60384 A19 2.16715 0.00043 0.02538 0.02852 0.05304 2.22019 A20 1.33833 -0.00101 -0.04701 -0.03002 -0.07549 1.26284 A21 1.84077 -0.00094 0.01326 -0.01153 0.00157 1.84235 A22 1.82311 0.00110 -0.00003 0.00632 0.00485 1.82796 A23 0.86518 -0.00250 -0.01727 -0.02010 -0.03828 0.82690 A24 2.32758 -0.00230 0.00646 -0.01875 -0.01340 2.31418 A25 1.54208 0.00124 -0.00128 0.01217 0.01201 1.55409 A26 1.53079 0.00214 0.06407 0.00237 0.06793 1.59872 A27 1.56960 0.00062 0.00147 -0.00427 -0.00272 1.56688 A28 2.32175 -0.00070 0.04510 -0.01018 0.03620 2.35796 A29 2.01072 0.00043 0.00700 -0.00015 0.00572 2.01644 A30 2.04208 -0.00206 -0.05313 0.00356 -0.05149 1.99058 A31 1.91934 0.00165 -0.00091 0.00245 -0.00235 1.91699 A32 1.58299 0.00127 -0.01074 -0.00251 -0.01213 1.57086 A33 1.86837 -0.00103 -0.01279 -0.00828 -0.02225 1.84612 A34 2.06461 0.00145 -0.01041 0.01961 0.00785 2.07246 A35 2.06698 -0.00027 0.00457 -0.00506 -0.00182 2.06516 A36 2.11248 -0.00147 -0.00125 -0.02299 -0.02479 2.08769 A37 1.80129 0.00096 0.01200 0.00321 0.01499 1.81628 A38 1.78201 0.00040 0.01187 0.00451 0.01665 1.79865 A39 1.59756 0.00230 0.00825 0.00715 0.01689 1.61445 A40 1.51563 0.00027 0.02429 -0.00597 0.01849 1.53412 A41 1.97961 -0.00280 0.02473 0.04377 0.06768 2.04729 A42 2.10789 0.00011 -0.00369 -0.01085 -0.01656 2.09133 A43 2.07138 0.00054 0.00035 0.00080 -0.00495 2.06644 A44 2.02290 -0.00059 -0.01589 -0.01005 -0.02947 1.99342 A45 1.43668 0.00205 -0.04102 -0.02921 -0.06898 1.36770 D1 -0.26852 0.00155 -0.01140 -0.01882 -0.03023 -0.29875 D2 -3.04626 0.00162 0.02835 -0.00059 0.02796 -3.01831 D3 -2.79350 -0.00439 0.02990 -0.02268 0.00521 -2.78830 D4 0.71194 -0.00432 0.06965 -0.00445 0.06339 0.77533 D5 1.65937 0.00257 -0.01199 -0.02782 -0.04030 1.61906 D6 -1.11838 0.00264 0.02776 -0.00960 0.01788 -1.10049 D7 0.93519 -0.00073 -0.01520 0.01992 0.00510 0.94029 D8 3.13432 -0.00001 -0.00968 0.01121 0.00092 3.13524 D9 3.11376 -0.00216 0.00504 -0.01937 -0.01448 3.09928 D10 -0.97030 -0.00143 0.01056 -0.02807 -0.01866 -0.98895 D11 -3.10749 0.00389 0.01337 0.02895 0.04151 -3.06598 D12 -0.61629 -0.00169 -0.07833 -0.03481 -0.11277 -0.72906 D13 1.18393 0.00198 -0.03006 0.01100 -0.01875 1.16518 D14 1.62448 0.00100 -0.04652 0.01201 -0.03530 1.58918 D15 0.39332 0.00381 0.05237 0.04282 0.09399 0.48731 D16 2.88452 -0.00177 -0.03934 -0.02094 -0.06030 2.82422 D17 -1.59845 0.00191 0.00894 0.02487 0.03372 -1.56472 D18 -1.15790 0.00092 -0.00752 0.02587 0.01717 -1.14072 D19 2.11660 0.00286 0.02496 0.02307 0.04899 2.16559 D20 -1.67538 -0.00272 -0.06674 -0.04069 -0.10529 -1.78068 D21 0.12483 0.00095 -0.01847 0.00512 -0.01127 0.11356 D22 0.56538 -0.00003 -0.03493 0.00612 -0.02782 0.53756 D23 -3.13408 -0.00166 0.00130 -0.00009 0.00186 -3.13222 D24 1.05567 -0.00081 0.01876 0.01068 0.02843 1.08410 D25 1.38528 0.00486 0.03724 0.02274 0.05718 1.44245 D26 -2.40209 0.00019 -0.04582 -0.03156 -0.07098 -2.47306 D27 -0.51173 -0.00073 0.01397 -0.03026 -0.01903 -0.53076 D28 -1.01091 0.00007 0.01647 0.00008 0.01626 -0.99465 D29 -3.13755 -0.00052 0.00261 0.00266 0.00657 -3.13098 D30 2.91219 0.00263 -0.00859 0.04212 0.03238 2.94457 D31 -1.22612 0.00131 -0.01758 0.01488 -0.00239 -1.22851 D32 -1.67197 -0.00021 0.01093 0.02286 0.03481 -1.63716 D33 1.17612 -0.00153 -0.02030 -0.01194 -0.03164 1.14448 D34 -1.65477 0.00029 0.01039 0.02045 0.03038 -1.62439 D35 1.19333 -0.00103 -0.02084 -0.01436 -0.03607 1.15725 D36 0.32846 0.00075 0.02237 0.02308 0.04479 0.37325 D37 -3.10663 -0.00056 -0.00886 -0.01173 -0.02166 -3.12829 D38 2.62476 0.00157 -0.03983 0.03059 -0.00557 2.61919 D39 -0.81033 0.00026 -0.07106 -0.00421 -0.07202 -0.88236 D40 -0.01796 -0.00053 0.00720 -0.01754 -0.01276 -0.03071 D41 -0.46727 -0.00014 0.01876 -0.02282 -0.00542 -0.47269 D42 -1.98978 -0.00182 -0.01477 -0.02015 -0.03643 -2.02621 D43 1.59047 -0.00183 0.05287 0.03379 0.08465 1.67513 D44 -1.08612 0.00055 0.01728 -0.00801 0.00913 -1.07699 D45 -1.53543 0.00094 0.02885 -0.01329 0.01647 -1.51896 D46 -3.05795 -0.00073 -0.00468 -0.01062 -0.01454 -3.07249 D47 0.52231 -0.00075 0.06296 0.04332 0.10654 0.62885 D48 1.75361 -0.00029 -0.01593 -0.03627 -0.05217 1.70144 D49 1.30430 0.00011 -0.00436 -0.04155 -0.04483 1.25947 D50 -0.21822 -0.00157 -0.03789 -0.03888 -0.07584 -0.29406 D51 -2.92114 -0.00159 0.02975 0.01505 0.04524 -2.87590 D52 0.56152 0.00068 -0.01008 0.01030 0.00287 0.56439 D53 -1.28292 -0.00067 -0.03687 -0.02961 -0.06498 -1.34790 D54 2.27641 -0.00084 0.02597 0.02212 0.04677 2.32317 Item Value Threshold Converged? Maximum Force 0.010750 0.000450 NO RMS Force 0.002469 0.000300 NO Maximum Displacement 0.124633 0.001800 NO RMS Displacement 0.025124 0.001200 NO Predicted change in Energy=-5.331059D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072145 -0.261112 1.004337 2 6 0 0.253761 0.484813 -0.102703 3 1 0 -0.133346 0.220595 1.966067 4 1 0 0.317496 -1.260655 1.065113 5 1 0 0.177760 1.556938 -0.074863 6 6 0 0.172229 -0.165263 -1.393580 7 1 0 0.501304 0.412893 -2.248198 8 1 0 0.555926 -1.173484 -1.399701 9 6 0 -1.508878 -0.478722 -1.631164 10 6 0 -1.915604 -1.266583 -0.506006 11 1 0 -1.563436 -0.974370 -2.592051 12 1 0 -1.989427 0.487319 -1.689116 13 1 0 -1.907522 -2.337407 -0.595003 14 6 0 -1.884150 -0.686843 0.743770 15 1 0 -2.122973 -1.274716 1.612376 16 1 0 -2.140221 0.352800 0.831317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374102 0.000000 3 H 1.077363 2.121196 0.000000 4 H 1.074523 2.101074 1.791390 0.000000 5 H 2.128951 1.075176 2.459267 3.042680 0.000000 6 C 2.412242 1.447622 3.395510 2.695581 2.169105 7 H 3.370774 2.160926 4.266121 3.716529 2.477277 8 H 2.646941 2.126842 3.707688 2.477854 3.058335 9 C 3.009555 2.524181 3.914230 3.349175 3.067691 10 C 2.586591 2.817124 3.391060 2.730419 3.541232 11 H 3.958117 3.410026 4.924382 4.122465 3.971840 12 H 3.389810 2.747473 4.108106 3.995383 2.906302 13 H 3.199609 3.588653 4.031148 2.977598 4.448018 14 C 1.879496 2.580690 2.320079 2.297774 3.155343 15 H 2.367066 3.418523 2.513895 2.501117 4.019753 16 H 2.164200 2.573124 2.309260 2.949283 2.764804 6 7 8 9 10 6 C 0.000000 7 H 1.083018 0.000000 8 H 1.078782 1.799868 0.000000 9 C 1.726506 2.283975 2.190818 0.000000 10 C 2.521853 3.420134 2.629794 1.432525 0.000000 11 H 2.259098 2.511152 2.439885 1.082565 2.135648 12 H 2.277270 2.553791 3.053006 1.080519 2.116924 13 H 3.111479 4.012437 2.840921 2.165007 1.074546 14 C 3.011479 3.981418 3.284092 2.413391 1.378053 15 H 3.941397 4.963757 4.032289 3.395772 2.128523 16 H 3.250535 4.057669 3.817878 2.674665 2.112176 11 12 13 14 15 11 H 0.000000 12 H 1.770111 0.000000 13 H 2.442225 3.030324 0.000000 14 C 3.363515 2.703456 2.125375 0.000000 15 H 4.252116 3.744656 2.459320 1.075689 0.000000 16 H 3.716652 2.528520 3.053809 1.074288 1.805314 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.286217 -0.777600 0.257589 2 6 0 0.158368 -1.379469 -0.246262 3 1 0 2.243643 -0.995487 -0.185777 4 1 0 1.344064 -0.636885 1.321286 5 1 0 0.176038 -1.833014 -1.220936 6 6 0 -1.120353 -0.942229 0.272680 7 1 0 -1.994064 -1.475713 -0.080804 8 1 0 -1.129013 -0.789456 1.340555 9 6 0 -1.288842 0.688517 -0.268710 10 6 0 -0.139250 1.380613 0.232860 11 1 0 -2.240775 1.014313 0.130826 12 1 0 -1.339939 0.643373 -1.347075 13 1 0 -0.215414 1.895335 1.173024 14 6 0 1.101202 1.022825 -0.249111 15 1 0 1.985513 1.481560 0.156675 16 1 0 1.185896 0.740037 -1.282046 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6372972 4.5050425 2.6349612 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.7653748693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687468. SCF Done: E(RHF) = -231.610458132 A.U. after 13 cycles Convg = 0.2820D-08 -V/T = 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.047253620 0.007563850 0.008100076 2 6 0.004112383 -0.001981361 -0.007719463 3 1 0.001459697 0.001100338 -0.000364159 4 1 -0.003531870 -0.001628607 0.000469930 5 1 -0.001719094 -0.000191203 0.000740727 6 6 0.002802269 0.002000863 0.009370774 7 1 -0.000777311 -0.002395405 0.002368452 8 1 0.006916445 0.002788294 -0.003588048 9 6 -0.010678156 0.001967282 -0.007966156 10 6 -0.005881654 -0.001967530 0.007653413 11 1 -0.000756799 -0.000466811 0.001645738 12 1 0.004530375 0.001360166 -0.000590767 13 1 0.002279784 -0.000287574 0.000907808 14 6 -0.036845639 -0.003728181 -0.012611955 15 1 0.000565368 -0.000489574 0.000230360 16 1 -0.009729419 -0.003644545 0.001353271 ------------------------------------------------------------------- Cartesian Forces: Max 0.047253620 RMS 0.009779114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020821542 RMS 0.003091977 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.23D-03 DEPred=-5.33D-03 R= 1.17D+00 SS= 1.41D+00 RLast= 5.22D-01 DXNew= 2.4000D+00 1.5653D+00 Trust test= 1.17D+00 RLast= 5.22D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02166 0.02570 0.03092 0.03390 0.03599 Eigenvalues --- 0.04730 0.05144 0.05358 0.05670 0.06279 Eigenvalues --- 0.06458 0.06751 0.07347 0.07461 0.07788 Eigenvalues --- 0.08841 0.09854 0.10376 0.10663 0.11344 Eigenvalues --- 0.11811 0.12175 0.13039 0.13467 0.14295 Eigenvalues --- 0.15172 0.26363 0.28093 0.28454 0.29538 Eigenvalues --- 0.34064 0.36520 0.36615 0.36935 0.36942 Eigenvalues --- 0.37131 0.39351 0.40223 0.40320 0.61386 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.42774107D-03 EMin= 2.16577973D-02 Quartic linear search produced a step of 0.37711. Iteration 1 RMS(Cart)= 0.01306130 RMS(Int)= 0.00057725 Iteration 2 RMS(Cart)= 0.00022365 RMS(Int)= 0.00051848 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00051848 Iteration 1 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59668 -0.00290 0.00622 -0.00037 0.00536 2.60204 R2 2.03592 0.00008 -0.00253 0.00301 0.00048 2.03640 R3 2.03055 -0.00278 0.00520 -0.00346 0.00147 2.03202 R4 3.55173 0.02082 0.00000 0.00000 0.00001 3.55174 R5 4.08975 0.01145 0.05474 0.03298 0.08729 4.17703 R6 2.03179 -0.00005 0.00302 -0.00279 0.00024 2.03202 R7 2.73561 -0.00496 -0.00315 -0.00895 -0.01195 2.72366 R8 4.86250 0.00699 0.06017 0.02675 0.08672 4.94922 R9 4.34216 0.00695 0.02817 -0.02904 -0.00051 4.34165 R10 2.04661 -0.00289 -0.00294 -0.00249 -0.00561 2.04100 R11 2.03860 -0.00157 0.00645 -0.00500 0.00223 2.04083 R12 3.26262 0.00452 0.00000 0.00000 0.00001 3.26263 R13 4.30342 0.00023 0.03380 -0.03056 0.00343 4.30685 R14 4.31609 -0.00035 0.02200 -0.01504 0.00734 4.32343 R15 4.14005 0.00269 0.04560 0.00864 0.05379 4.19383 R16 4.96959 0.00521 0.06731 0.01948 0.08682 5.05641 R17 2.70708 0.00324 0.00558 0.00970 0.01511 2.72219 R18 2.04575 -0.00121 -0.00214 -0.00162 -0.00377 2.04199 R19 2.04188 -0.00137 0.00439 -0.00223 0.00210 2.04399 R20 2.03060 0.00023 0.00310 -0.00158 0.00152 2.03212 R21 2.60414 -0.00502 -0.00011 -0.00281 -0.00305 2.60109 R22 2.03276 0.00033 0.00088 0.00104 0.00192 2.03467 R23 2.03011 -0.00462 0.00634 -0.00901 -0.00195 2.02816 A1 2.08281 -0.00019 -0.00661 -0.00514 -0.01170 2.07111 A2 2.05390 0.00422 -0.00379 0.01016 0.00596 2.05986 A3 1.81309 -0.00300 0.00065 -0.00845 -0.00791 1.80518 A4 1.96712 -0.00024 0.00203 0.00385 0.00596 1.97307 A5 1.74190 0.00280 -0.00091 0.01073 0.00945 1.75135 A6 1.46082 0.00326 -0.00284 0.00814 0.00577 1.46659 A7 2.23306 -0.00909 0.00938 -0.02424 -0.01506 2.21800 A8 2.09865 -0.00188 0.00158 -0.01257 -0.01144 2.08720 A9 2.05024 0.00197 -0.00290 0.00687 0.00396 2.05419 A10 2.05658 0.00027 -0.00608 0.00488 -0.00153 2.05504 A11 1.54679 0.00094 -0.00756 -0.00913 -0.01661 1.53018 A12 1.82167 -0.00310 -0.01021 -0.00038 -0.01076 1.81090 A13 2.03401 -0.00023 -0.00792 0.00270 -0.00702 2.02699 A14 1.98747 -0.00017 -0.00033 0.00998 0.00749 1.99496 A15 1.83287 0.00282 0.01027 0.00364 0.01365 1.84652 A16 1.61131 0.00282 0.00977 0.00496 0.01465 1.62596 A17 1.96749 -0.00045 -0.02857 -0.01411 -0.04358 1.92391 A18 1.60384 -0.00146 0.02156 -0.01579 0.00621 1.61005 A19 2.22019 -0.00029 0.02000 0.01272 0.03211 2.25230 A20 1.26284 0.00053 -0.02847 -0.01156 -0.03969 1.22315 A21 1.84235 -0.00032 0.00059 -0.00755 -0.00693 1.83542 A22 1.82796 0.00055 0.00183 0.00627 0.00766 1.83562 A23 0.82690 -0.00130 -0.01444 -0.00481 -0.01938 0.80752 A24 2.31418 -0.00076 -0.00505 -0.00498 -0.01027 2.30391 A25 1.55409 0.00091 0.00453 0.00907 0.01374 1.56783 A26 1.59872 -0.00156 0.02562 -0.02354 0.00234 1.60105 A27 1.56688 0.00027 -0.00103 -0.00431 -0.00502 1.56185 A28 2.35796 -0.00272 0.01365 -0.02359 -0.01004 2.34791 A29 2.01644 -0.00062 0.00216 -0.00706 -0.00490 2.01154 A30 1.99058 0.00122 -0.01942 0.01768 -0.00215 1.98844 A31 1.91699 0.00079 -0.00089 0.00670 0.00570 1.92269 A32 1.57086 0.00059 -0.00458 -0.00960 -0.01397 1.55689 A33 1.84612 -0.00038 -0.00839 0.00341 -0.00532 1.84080 A34 2.07246 0.00009 0.00296 -0.00103 0.00118 2.07364 A35 2.06516 -0.00053 -0.00069 -0.00148 -0.00243 2.06273 A36 2.08769 0.00035 -0.00935 -0.00128 -0.01092 2.07676 A37 1.81628 0.00014 0.00565 0.00108 0.00656 1.82285 A38 1.79865 0.00012 0.00628 -0.00920 -0.00287 1.79578 A39 1.61445 0.00158 0.00637 -0.00167 0.00448 1.61893 A40 1.53412 -0.00011 0.00697 -0.01465 -0.00749 1.52663 A41 2.04729 -0.00372 0.02552 0.02438 0.04995 2.09724 A42 2.09133 0.00008 -0.00624 -0.00785 -0.01464 2.07669 A43 2.06644 0.00140 -0.00187 0.00632 0.00230 2.06874 A44 1.99342 -0.00035 -0.01111 -0.00437 -0.01669 1.97674 A45 1.36770 0.00246 -0.02601 -0.01930 -0.04502 1.32268 D1 -0.29875 0.00173 -0.01140 -0.00736 -0.01879 -0.31754 D2 -3.01831 0.00072 0.01054 -0.00658 0.00399 -3.01431 D3 -2.78830 -0.00430 0.00196 -0.02310 -0.02137 -2.80967 D4 0.77533 -0.00531 0.02391 -0.02232 0.00141 0.77674 D5 1.61906 0.00304 -0.01520 -0.00228 -0.01788 1.60118 D6 -1.10049 0.00203 0.00674 -0.00150 0.00490 -1.09559 D7 0.94029 -0.00105 0.00192 0.00424 0.00653 0.94681 D8 3.13524 -0.00084 0.00035 -0.00852 -0.00836 3.12688 D9 3.09928 -0.00122 -0.00546 -0.00011 -0.00537 3.09390 D10 -0.98895 -0.00102 -0.00704 -0.01287 -0.02026 -1.00922 D11 -3.06598 0.00153 0.01566 -0.00384 0.01149 -3.05448 D12 -0.72906 0.00038 -0.04253 -0.01179 -0.05456 -0.78362 D13 1.16518 0.00168 -0.00707 0.00331 -0.00364 1.16154 D14 1.58918 0.00176 -0.01331 0.01115 -0.00221 1.58696 D15 0.48731 0.00109 0.03544 0.00124 0.03633 0.52363 D16 2.82422 -0.00006 -0.02274 -0.00670 -0.02973 2.79450 D17 -1.56472 0.00124 0.01272 0.00840 0.02119 -1.54353 D18 -1.14072 0.00132 0.00648 0.01624 0.02262 -1.11810 D19 2.16559 0.00054 0.01848 -0.00815 0.01048 2.17607 D20 -1.78068 -0.00061 -0.03971 -0.01610 -0.05558 -1.83625 D21 0.11356 0.00069 -0.00425 -0.00100 -0.00466 0.10891 D22 0.53756 0.00078 -0.01049 0.00684 -0.00323 0.53433 D23 -3.13222 -0.00083 0.00070 0.00845 0.00943 -3.12279 D24 1.08410 -0.00103 0.01072 0.00596 0.01650 1.10060 D25 1.44245 0.00277 0.02156 0.00293 0.02450 1.46696 D26 -2.47306 0.00177 -0.02677 0.00255 -0.02244 -2.49550 D27 -0.53076 -0.00103 -0.00718 -0.02482 -0.03337 -0.56412 D28 -0.99465 0.00023 0.00613 0.00472 0.01081 -0.98384 D29 -3.13098 0.00082 0.00248 0.01339 0.01604 -3.11495 D30 2.94457 0.00107 0.01221 0.02038 0.03223 2.97680 D31 -1.22851 0.00157 -0.00090 0.01645 0.01545 -1.21306 D32 -1.63716 0.00014 0.01313 0.01316 0.02692 -1.61024 D33 1.14448 -0.00007 -0.01193 0.00158 -0.01003 1.13445 D34 -1.62439 0.00024 0.01146 0.01050 0.02219 -1.60220 D35 1.15725 0.00002 -0.01360 -0.00108 -0.01476 1.14249 D36 0.37325 0.00027 0.01689 0.01214 0.02919 0.40244 D37 -3.12829 0.00006 -0.00817 0.00056 -0.00776 -3.13605 D38 2.61919 0.00203 -0.00210 0.03234 0.03078 2.64997 D39 -0.88236 0.00181 -0.02716 0.02077 -0.00617 -0.88853 D40 -0.03071 -0.00049 -0.00481 -0.01243 -0.01795 -0.04866 D41 -0.47269 0.00000 -0.00204 -0.01546 -0.01792 -0.49061 D42 -2.02621 -0.00078 -0.01374 0.00266 -0.01134 -2.03755 D43 1.67513 -0.00286 0.03192 0.01538 0.04702 1.72215 D44 -1.07699 0.00039 0.00344 -0.01078 -0.00756 -1.08455 D45 -1.51896 0.00088 0.00621 -0.01382 -0.00753 -1.52649 D46 -3.07249 0.00010 -0.00548 0.00430 -0.00095 -3.07344 D47 0.62885 -0.00198 0.04018 0.01702 0.05741 0.68626 D48 1.70144 0.00011 -0.01967 -0.02241 -0.04202 1.65942 D49 1.25947 0.00061 -0.01691 -0.02545 -0.04199 1.21748 D50 -0.29406 -0.00018 -0.02860 -0.00733 -0.03541 -0.32947 D51 -2.87590 -0.00226 0.01706 0.00540 0.02295 -2.85296 D52 0.56439 0.00055 0.00108 0.00910 0.01165 0.57604 D53 -1.34790 0.00019 -0.02451 -0.01178 -0.03587 -1.38378 D54 2.32317 -0.00187 0.01764 0.00159 0.01910 2.34228 Item Value Threshold Converged? Maximum Force 0.005973 0.000450 NO RMS Force 0.001269 0.000300 NO Maximum Displacement 0.075625 0.001800 NO RMS Displacement 0.013092 0.001200 NO Predicted change in Energy=-1.252531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065829 -0.269268 1.007364 2 6 0 0.261301 0.474909 -0.104010 3 1 0 -0.115643 0.224600 1.963852 4 1 0 0.311652 -1.274088 1.071536 5 1 0 0.173320 1.546079 -0.070460 6 6 0 0.165873 -0.166178 -1.391347 7 1 0 0.507313 0.412010 -2.237293 8 1 0 0.585596 -1.160677 -1.424830 9 6 0 -1.514513 -0.475865 -1.638798 10 6 0 -1.924213 -1.261038 -0.502685 11 1 0 -1.571653 -0.980435 -2.592622 12 1 0 -1.994362 0.491601 -1.699481 13 1 0 -1.892014 -2.333462 -0.575144 14 6 0 -1.881740 -0.674946 0.742013 15 1 0 -2.124075 -1.268746 1.606863 16 1 0 -2.180239 0.351705 0.835638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376940 0.000000 3 H 1.077616 2.116788 0.000000 4 H 1.075301 2.107945 1.795793 0.000000 5 H 2.124707 1.075301 2.442996 3.045756 0.000000 6 C 2.412079 1.441297 3.389590 2.704534 2.162550 7 H 3.364585 2.148343 4.251214 3.718812 2.468366 8 H 2.671054 2.127175 3.727451 2.513911 3.054639 9 C 3.023828 2.532402 3.927667 3.364215 3.065407 10 C 2.591804 2.819384 3.400272 2.734490 3.530775 11 H 3.966505 3.416275 4.932903 4.130269 3.973601 12 H 3.409571 2.762937 4.125637 4.014211 2.909377 13 H 3.178077 3.570109 4.018167 2.947875 4.423929 14 C 1.879500 2.574984 2.328340 2.297504 3.133103 15 H 2.365318 3.414299 2.528106 2.493866 4.001833 16 H 2.210391 2.619015 2.356179 2.984690 2.790481 6 7 8 9 10 6 C 0.000000 7 H 1.080050 0.000000 8 H 1.079961 1.771884 0.000000 9 C 1.726510 2.287859 2.219281 0.000000 10 C 2.521289 3.423488 2.675736 1.440522 0.000000 11 H 2.263863 2.527303 2.459664 1.080573 2.137960 12 H 2.279087 2.560068 3.075978 1.081632 2.123437 13 H 3.098097 4.007134 2.869833 2.173599 1.075351 14 C 3.000465 3.970556 3.319471 2.417178 1.376439 15 H 3.930494 4.952442 4.067574 3.396254 2.119009 16 H 3.275960 4.082828 3.879028 2.692749 2.111303 11 12 13 14 15 11 H 0.000000 12 H 1.772928 0.000000 13 H 2.450210 3.042300 0.000000 14 C 3.362926 2.708212 2.117943 0.000000 15 H 4.245465 3.748008 2.438981 1.076703 0.000000 16 H 3.727995 2.545772 3.046884 1.073256 1.795495 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.316305 -0.736827 0.257886 2 6 0 0.204445 -1.372996 -0.247107 3 1 0 2.274311 -0.932854 -0.194945 4 1 0 1.375381 -0.591056 1.321622 5 1 0 0.241201 -1.805457 -1.230925 6 6 0 -1.083729 -0.977497 0.264289 7 1 0 -1.930671 -1.548619 -0.086445 8 1 0 -1.122579 -0.873294 1.338509 9 6 0 -1.320032 0.649067 -0.264187 10 6 0 -0.182948 1.377241 0.237714 11 1 0 -2.274643 0.944243 0.147184 12 1 0 -1.374985 0.611088 -1.343755 13 1 0 -0.258220 1.859558 1.195881 14 6 0 1.062830 1.054700 -0.250741 15 1 0 1.927937 1.545989 0.160980 16 1 0 1.161041 0.828274 -1.295234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6312364 4.4927033 2.6308220 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.5564842382 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687468. SCF Done: E(RHF) = -231.612089736 A.U. after 13 cycles Convg = 0.3451D-08 -V/T = 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044180803 0.009666249 0.005789331 2 6 0.000553464 -0.001345476 -0.002343466 3 1 0.000890965 -0.000017984 0.000052098 4 1 -0.003485790 -0.000781815 0.000300074 5 1 -0.000594935 -0.000006216 0.000596750 6 6 0.008232332 -0.000431192 0.003307347 7 1 -0.002377989 0.001201911 0.000082755 8 1 0.001944485 0.001098365 -0.000846142 9 6 -0.010675618 -0.001896419 -0.000904899 10 6 -0.001431844 -0.000372449 0.001729012 11 1 -0.000299360 -0.000417468 0.000193948 12 1 0.005053164 0.000594463 -0.000558976 13 1 0.001543397 0.000305423 -0.000495070 14 6 -0.040366948 -0.006164741 -0.008142087 15 1 0.001572190 -0.000480043 0.000504938 16 1 -0.004738316 -0.000952608 0.000734386 ------------------------------------------------------------------- Cartesian Forces: Max 0.044180803 RMS 0.009248871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020043221 RMS 0.002791204 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 Update second derivatives using D2CorX and points 7 8 DE= -1.63D-03 DEPred=-1.25D-03 R= 1.30D+00 SS= 1.41D+00 RLast= 2.67D-01 DXNew= 2.6326D+00 8.0044D-01 Trust test= 1.30D+00 RLast= 2.67D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01775 0.02584 0.03132 0.03380 0.03643 Eigenvalues --- 0.04781 0.04940 0.05363 0.05594 0.05725 Eigenvalues --- 0.06506 0.06782 0.07256 0.07530 0.07639 Eigenvalues --- 0.08585 0.09718 0.10209 0.10692 0.11344 Eigenvalues --- 0.11526 0.12127 0.13059 0.13406 0.14297 Eigenvalues --- 0.15087 0.26337 0.27952 0.28420 0.29637 Eigenvalues --- 0.33900 0.36527 0.36615 0.36928 0.36973 Eigenvalues --- 0.37151 0.39437 0.40202 0.40729 0.60850 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.35271500D-04 EMin= 1.77532265D-02 Quartic linear search produced a step of 0.51726. Iteration 1 RMS(Cart)= 0.01131202 RMS(Int)= 0.00026910 Iteration 2 RMS(Cart)= 0.00013085 RMS(Int)= 0.00022811 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00022811 Iteration 1 RMS(Cart)= 0.00001058 RMS(Int)= 0.00001260 Iteration 2 RMS(Cart)= 0.00000566 RMS(Int)= 0.00001408 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00001587 Iteration 4 RMS(Cart)= 0.00000163 RMS(Int)= 0.00001704 Iteration 5 RMS(Cart)= 0.00000088 RMS(Int)= 0.00001772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60204 -0.00366 0.00277 -0.00174 0.00081 2.60285 R2 2.03640 0.00000 0.00025 -0.00048 -0.00024 2.03616 R3 2.03202 -0.00269 0.00076 -0.00144 -0.00083 2.03119 R4 3.55174 0.02004 0.00000 0.00000 0.00000 3.55174 R5 4.17703 0.00989 0.04515 0.01593 0.06068 4.23772 R6 2.03202 0.00006 0.00012 0.00068 0.00081 2.03283 R7 2.72366 -0.00066 -0.00618 -0.00265 -0.00880 2.71485 R8 4.94922 0.00534 0.04486 0.01879 0.06347 5.01269 R9 4.34165 0.00626 -0.00026 -0.02960 -0.02970 4.31196 R10 2.04100 -0.00110 -0.00290 0.00105 -0.00193 2.03906 R11 2.04083 -0.00115 0.00115 -0.00209 -0.00060 2.04023 R12 3.26263 0.00424 0.00000 0.00000 0.00000 3.26263 R13 4.30685 -0.00044 0.00178 -0.02850 -0.02661 4.28024 R14 4.32343 0.00095 0.00380 -0.01385 -0.00991 4.31352 R15 4.19383 0.00145 0.02782 -0.00002 0.02759 4.22142 R16 5.05641 0.00318 0.04491 0.00967 0.05453 5.11094 R17 2.72219 -0.00044 0.00782 -0.00231 0.00546 2.72765 R18 2.04199 0.00004 -0.00195 0.00075 -0.00119 2.04079 R19 2.04399 -0.00152 0.00109 -0.00407 -0.00301 2.04098 R20 2.03212 -0.00023 0.00079 -0.00075 0.00004 2.03216 R21 2.60109 -0.00164 -0.00158 -0.00026 -0.00186 2.59923 R22 2.03467 0.00032 0.00099 0.00099 0.00198 2.03665 R23 2.02816 -0.00320 -0.00101 0.00025 -0.00030 2.02786 A1 2.07111 0.00065 -0.00605 0.00082 -0.00523 2.06588 A2 2.05986 0.00391 0.00308 0.00808 0.01092 2.07078 A3 1.80518 -0.00241 -0.00409 0.00037 -0.00366 1.80152 A4 1.97307 -0.00069 0.00308 -0.00154 0.00173 1.97480 A5 1.75135 0.00207 0.00489 0.00459 0.00925 1.76059 A6 1.46659 0.00267 0.00298 0.00531 0.00853 1.47512 A7 2.21800 -0.00831 -0.00779 -0.02015 -0.02797 2.19003 A8 2.08720 -0.00170 -0.00592 -0.00531 -0.01132 2.07588 A9 2.05419 0.00167 0.00205 0.00285 0.00490 2.05910 A10 2.05504 0.00043 -0.00079 0.00321 0.00233 2.05737 A11 1.53018 0.00069 -0.00859 -0.00297 -0.01143 1.51875 A12 1.81090 -0.00266 -0.00557 0.00301 -0.00257 1.80833 A13 2.02699 -0.00060 -0.00363 -0.00266 -0.00657 2.02042 A14 1.99496 -0.00025 0.00388 0.00442 0.00759 2.00255 A15 1.84652 0.00185 0.00706 -0.00322 0.00362 1.85013 A16 1.62596 0.00210 0.00758 -0.00250 0.00490 1.63087 A17 1.92391 0.00125 -0.02254 0.00882 -0.01363 1.91028 A18 1.61005 -0.00184 0.00321 -0.01850 -0.01518 1.59487 A19 2.25230 -0.00105 0.01661 0.00527 0.02133 2.27363 A20 1.22315 0.00090 -0.02053 -0.00359 -0.02403 1.19911 A21 1.83542 0.00081 -0.00358 0.00174 -0.00175 1.83367 A22 1.83562 -0.00015 0.00396 0.00053 0.00425 1.83987 A23 0.80752 -0.00034 -0.01002 0.00392 -0.00610 0.80142 A24 2.30391 0.00065 -0.00531 0.00525 -0.00013 2.30378 A25 1.56783 0.00024 0.00711 0.00329 0.01038 1.57821 A26 1.60105 -0.00242 0.00121 -0.02441 -0.02308 1.57797 A27 1.56185 -0.00006 -0.00260 -0.00178 -0.00409 1.55776 A28 2.34791 -0.00256 -0.00520 -0.01849 -0.02390 2.32401 A29 2.01154 -0.00048 -0.00253 -0.00053 -0.00304 2.00850 A30 1.98844 0.00136 -0.00111 0.01008 0.00873 1.99717 A31 1.92269 0.00029 0.00295 0.00270 0.00579 1.92848 A32 1.55689 -0.00008 -0.00722 -0.00944 -0.01651 1.54039 A33 1.84080 0.00006 -0.00275 0.00531 0.00236 1.84316 A34 2.07364 -0.00072 0.00061 -0.00740 -0.00712 2.06652 A35 2.06273 -0.00026 -0.00126 0.00092 -0.00045 2.06228 A36 2.07676 0.00096 -0.00565 0.00431 -0.00150 2.07526 A37 1.82285 -0.00024 0.00339 -0.00499 -0.00183 1.82102 A38 1.79578 0.00029 -0.00149 -0.01035 -0.01193 1.78385 A39 1.61893 0.00128 0.00232 -0.00637 -0.00430 1.61463 A40 1.52663 0.00001 -0.00387 -0.01499 -0.01886 1.50777 A41 2.09724 -0.00461 0.02584 0.01322 0.03905 2.13629 A42 2.07669 0.00036 -0.00757 0.00001 -0.00768 2.06900 A43 2.06874 0.00138 0.00119 0.00311 0.00345 2.07219 A44 1.97674 0.00020 -0.00863 0.00102 -0.00775 1.96899 A45 1.32268 0.00288 -0.02329 -0.00889 -0.03205 1.29063 D1 -0.31754 0.00179 -0.00972 -0.00694 -0.01667 -0.33421 D2 -3.01431 0.00070 0.00207 -0.00962 -0.00759 -3.02190 D3 -2.80967 -0.00417 -0.01106 -0.01820 -0.02935 -2.83902 D4 0.77674 -0.00526 0.00073 -0.02089 -0.02027 0.75647 D5 1.60118 0.00301 -0.00925 -0.00070 -0.01014 1.59104 D6 -1.09559 0.00192 0.00253 -0.00338 -0.00106 -1.09666 D7 0.94681 -0.00135 0.00338 0.00193 0.00549 0.95231 D8 3.12688 -0.00092 -0.00432 -0.00525 -0.00950 3.11738 D9 3.09390 -0.00070 -0.00278 0.00481 0.00212 3.09602 D10 -1.00922 -0.00027 -0.01048 -0.00236 -0.01287 -1.02209 D11 -3.05448 0.00016 0.00594 -0.01833 -0.01254 -3.06702 D12 -0.78362 0.00117 -0.02822 -0.00326 -0.03175 -0.81537 D13 1.16154 0.00097 -0.00188 -0.00203 -0.00395 1.15759 D14 1.58696 0.00123 -0.00114 0.00382 0.00257 1.58953 D15 0.52363 -0.00036 0.01879 -0.01876 -0.00002 0.52361 D16 2.79450 0.00066 -0.01538 -0.00370 -0.01923 2.77527 D17 -1.54353 0.00046 0.01096 -0.00246 0.00856 -1.53496 D18 -1.11810 0.00072 0.01170 0.00339 0.01509 -1.10302 D19 2.17607 -0.00088 0.00542 -0.01965 -0.01409 2.16198 D20 -1.83625 0.00013 -0.02875 -0.00458 -0.03330 -1.86955 D21 0.10891 -0.00007 -0.00241 -0.00334 -0.00550 0.10340 D22 0.53433 0.00019 -0.00167 0.00251 0.00102 0.53535 D23 -3.12279 -0.00108 0.00488 0.00518 0.01025 -3.11254 D24 1.10060 -0.00148 0.00854 0.00236 0.01091 1.11152 D25 1.46696 0.00221 0.01267 -0.00233 0.01061 1.47757 D26 -2.49550 0.00232 -0.01161 0.00640 -0.00481 -2.50032 D27 -0.56412 0.00014 -0.01726 -0.00815 -0.02629 -0.59042 D28 -0.98384 0.00010 0.00559 0.00320 0.00876 -0.97508 D29 -3.11495 0.00033 0.00829 0.00270 0.01102 -3.10393 D30 2.97680 0.00006 0.01667 0.00411 0.02065 2.99745 D31 -1.21306 0.00104 0.00799 0.00644 0.01431 -1.19875 D32 -1.61024 0.00011 0.01392 0.00845 0.02259 -1.58765 D33 1.13445 0.00029 -0.00519 0.00358 -0.00139 1.13306 D34 -1.60220 -0.00022 0.01148 0.00027 0.01184 -1.59036 D35 1.14249 -0.00004 -0.00764 -0.00460 -0.01214 1.13036 D36 0.40244 0.00021 0.01510 0.00995 0.02507 0.42751 D37 -3.13605 0.00039 -0.00402 0.00508 0.00109 -3.13496 D38 2.64997 0.00149 0.01592 0.02308 0.03911 2.68908 D39 -0.88853 0.00167 -0.00319 0.01821 0.01513 -0.87340 D40 -0.04866 0.00041 -0.00928 -0.00428 -0.01383 -0.06249 D41 -0.49061 0.00076 -0.00927 -0.00833 -0.01770 -0.50831 D42 -2.03755 0.00003 -0.00587 0.01233 0.00638 -2.03117 D43 1.72215 -0.00336 0.02432 0.00484 0.02923 1.75138 D44 -1.08455 0.00090 -0.00391 -0.00329 -0.00729 -1.09184 D45 -1.52649 0.00125 -0.00390 -0.00734 -0.01116 -1.53766 D46 -3.07344 0.00052 -0.00049 0.01332 0.01292 -3.06052 D47 0.68626 -0.00287 0.02970 0.00583 0.03576 0.72202 D48 1.65942 0.00069 -0.02174 -0.01088 -0.03269 1.62673 D49 1.21748 0.00105 -0.02172 -0.01493 -0.03656 1.18091 D50 -0.32947 0.00031 -0.01832 0.00574 -0.01248 -0.34195 D51 -2.85296 -0.00308 0.01187 -0.00176 0.01036 -2.84259 D52 0.57604 0.00011 0.00602 0.00374 0.01085 0.58689 D53 -1.38378 0.00093 -0.01856 -0.00079 -0.01934 -1.40312 D54 2.34228 -0.00230 0.00988 -0.00747 0.00253 2.34481 Item Value Threshold Converged? Maximum Force 0.002079 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.058522 0.001800 NO RMS Displacement 0.011323 0.001200 NO Predicted change in Energy=-5.237343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064352 -0.273465 1.007139 2 6 0 0.264051 0.466843 -0.106971 3 1 0 -0.100627 0.225973 1.961201 4 1 0 0.286511 -1.287245 1.073984 5 1 0 0.170030 1.537695 -0.066644 6 6 0 0.164290 -0.168366 -1.391684 7 1 0 0.497827 0.419599 -2.232724 8 1 0 0.604195 -1.152919 -1.444265 9 6 0 -1.515989 -0.477326 -1.640769 10 6 0 -1.927344 -1.257419 -0.498105 11 1 0 -1.576207 -0.988922 -2.589934 12 1 0 -1.977876 0.496768 -1.706269 13 1 0 -1.872847 -2.329377 -0.564153 14 6 0 -1.883509 -0.664691 0.742310 15 1 0 -2.116170 -1.263436 1.607711 16 1 0 -2.211208 0.352488 0.839770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377369 0.000000 3 H 1.077492 2.113846 0.000000 4 H 1.074860 2.114707 1.796346 0.000000 5 H 2.118548 1.075728 2.430232 3.048752 0.000000 6 C 2.411986 1.436638 3.386373 2.710415 2.160187 7 H 3.360520 2.139091 4.240831 3.727237 2.459572 8 H 2.688824 2.127835 3.741032 2.541760 3.053808 9 C 3.026586 2.532298 3.933455 3.357806 3.062815 10 C 2.589337 2.815720 3.403753 2.715420 3.521051 11 H 3.966928 3.416271 4.936207 4.121045 3.974938 12 H 3.408433 2.754067 4.128890 4.004992 2.895755 13 H 3.156958 3.548830 4.005994 2.903852 4.401716 14 C 1.879501 2.571704 2.336160 2.281790 3.118001 15 H 2.355990 3.405797 2.530950 2.461363 3.984534 16 H 2.242503 2.652603 2.393359 2.997029 2.810088 6 7 8 9 10 6 C 0.000000 7 H 1.079026 0.000000 8 H 1.079642 1.762327 0.000000 9 C 1.726511 2.282617 2.233881 0.000000 10 C 2.521796 3.420928 2.704594 1.443412 0.000000 11 H 2.266814 2.532419 2.468523 1.079941 2.138022 12 H 2.265004 2.532235 3.075257 1.080040 2.130583 13 H 3.082971 3.995134 2.879998 2.171761 1.075372 14 C 2.998958 3.961978 3.347857 2.418520 1.375455 15 H 3.923780 4.941106 4.089885 3.395704 2.114274 16 H 3.300556 4.096778 3.925501 2.706472 2.112413 11 12 13 14 15 11 H 0.000000 12 H 1.774677 0.000000 13 H 2.447163 3.050009 0.000000 14 C 3.362055 2.711721 2.116161 0.000000 15 H 4.241126 3.754984 2.431549 1.077751 0.000000 16 H 3.737041 2.560776 3.045962 1.073098 1.791641 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296131 -0.772208 0.259381 2 6 0 0.165544 -1.375659 -0.245362 3 1 0 2.246073 -1.005607 -0.192419 4 1 0 1.361856 -0.605661 1.319223 5 1 0 0.198557 -1.798843 -1.233803 6 6 0 -1.109441 -0.947985 0.260047 7 1 0 -1.965809 -1.492718 -0.106284 8 1 0 -1.166075 -0.869946 1.335375 9 6 0 -1.304194 0.686416 -0.261147 10 6 0 -0.142159 1.380836 0.239747 11 1 0 -2.246183 1.010438 0.155914 12 1 0 -1.364811 0.636389 -1.338324 13 1 0 -0.199664 1.840185 1.210374 14 6 0 1.090660 1.023868 -0.254832 15 1 0 1.968400 1.484010 0.168709 16 1 0 1.188417 0.830148 -1.305763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6250488 4.5001902 2.6324284 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.5878789615 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687468. SCF Done: E(RHF) = -231.612807895 A.U. after 13 cycles Convg = 0.2579D-08 -V/T = 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041648486 0.010012466 0.005157088 2 6 -0.000449012 -0.000485555 0.001308815 3 1 0.000199022 -0.000400576 0.000346203 4 1 -0.001562236 -0.000150595 0.000058574 5 1 0.000392535 -0.000113786 0.000048396 6 6 0.010129064 -0.000587380 -0.000457370 7 1 -0.002335550 0.002143224 -0.000825677 8 1 0.000121478 -0.000119860 0.000377704 9 6 -0.009727664 -0.004240849 0.001954246 10 6 0.000204208 0.001172194 -0.001954558 11 1 -0.000006029 -0.000040545 -0.000374151 12 1 0.002945912 0.000615925 -0.000461931 13 1 0.000786841 0.000212901 -0.000534315 14 6 -0.042008681 -0.008245146 -0.005118836 15 1 0.001440870 -0.000140852 0.000235769 16 1 -0.001779244 0.000368433 0.000240043 ------------------------------------------------------------------- Cartesian Forces: Max 0.042008681 RMS 0.009102491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019651686 RMS 0.002705712 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 7 8 9 DE= -7.18D-04 DEPred=-5.24D-04 R= 1.37D+00 SS= 1.41D+00 RLast= 1.94D-01 DXNew= 2.6326D+00 5.8210D-01 Trust test= 1.37D+00 RLast= 1.94D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01406 0.02621 0.03139 0.03384 0.03667 Eigenvalues --- 0.04082 0.04811 0.05523 0.05613 0.05758 Eigenvalues --- 0.06523 0.06765 0.07267 0.07578 0.07618 Eigenvalues --- 0.08436 0.09580 0.10162 0.10911 0.11242 Eigenvalues --- 0.11372 0.12138 0.13043 0.13408 0.14282 Eigenvalues --- 0.15074 0.26339 0.27891 0.28521 0.29918 Eigenvalues --- 0.33875 0.36529 0.36615 0.36944 0.36979 Eigenvalues --- 0.37165 0.39615 0.40182 0.41838 0.62716 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.21394232D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.57630 -0.57630 Iteration 1 RMS(Cart)= 0.00915742 RMS(Int)= 0.00013380 Iteration 2 RMS(Cart)= 0.00007296 RMS(Int)= 0.00010419 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010419 Iteration 1 RMS(Cart)= 0.00000654 RMS(Int)= 0.00000787 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000879 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000992 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00001066 Iteration 5 RMS(Cart)= 0.00000055 RMS(Int)= 0.00001109 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60285 -0.00343 0.00047 -0.00120 -0.00086 2.60199 R2 2.03616 0.00011 -0.00014 0.00019 0.00006 2.03622 R3 2.03119 -0.00240 -0.00048 -0.00075 -0.00127 2.02992 R4 3.55174 0.01965 0.00000 0.00000 0.00000 3.55174 R5 4.23772 0.00896 0.03497 0.00212 0.03692 4.27464 R6 2.03283 -0.00015 0.00046 -0.00048 -0.00001 2.03282 R7 2.71485 0.00223 -0.00507 0.00301 -0.00207 2.71279 R8 5.01269 0.00435 0.03658 0.00861 0.04515 5.05784 R9 4.31196 0.00688 -0.01711 -0.00953 -0.02662 4.28534 R10 2.03906 -0.00045 -0.00111 0.00176 0.00069 2.03976 R11 2.04023 -0.00066 -0.00035 -0.00059 -0.00087 2.03936 R12 3.26263 0.00416 0.00000 0.00000 0.00000 3.26263 R13 4.28024 0.00037 -0.01534 -0.01241 -0.02775 4.25249 R14 4.31352 0.00161 -0.00571 -0.00920 -0.01495 4.29857 R15 4.22142 0.00108 0.01590 -0.00294 0.01299 4.23441 R16 5.11094 0.00230 0.03143 0.00252 0.03392 5.14486 R17 2.72765 -0.00202 0.00315 -0.00500 -0.00190 2.72575 R18 2.04079 0.00035 -0.00069 0.00057 -0.00012 2.04067 R19 2.04098 -0.00080 -0.00173 -0.00030 -0.00198 2.03900 R20 2.03216 -0.00014 0.00002 0.00001 0.00003 2.03219 R21 2.59923 0.00017 -0.00107 0.00100 -0.00007 2.59916 R22 2.03665 -0.00004 0.00114 -0.00058 0.00056 2.03721 R23 2.02786 -0.00267 -0.00017 0.00044 0.00047 2.02833 A1 2.06588 0.00117 -0.00301 0.00359 0.00053 2.06641 A2 2.07078 0.00311 0.00629 -0.00022 0.00590 2.07668 A3 1.80152 -0.00223 -0.00211 0.00315 0.00111 1.80262 A4 1.97480 -0.00064 0.00100 -0.00211 -0.00101 1.97379 A5 1.76059 0.00163 0.00533 -0.00026 0.00497 1.76557 A6 1.47512 0.00235 0.00491 0.00142 0.00643 1.48155 A7 2.19003 -0.00730 -0.01612 -0.00566 -0.02175 2.16828 A8 2.07588 -0.00120 -0.00653 -0.00015 -0.00671 2.06918 A9 2.05910 0.00142 0.00283 0.00220 0.00504 2.06414 A10 2.05737 0.00015 0.00134 -0.00081 0.00051 2.05788 A11 1.51875 0.00087 -0.00659 0.00303 -0.00346 1.51529 A12 1.80833 -0.00269 -0.00148 0.00181 0.00033 1.80866 A13 2.02042 -0.00052 -0.00379 -0.00060 -0.00439 2.01602 A14 2.00255 -0.00041 0.00437 0.00018 0.00433 2.00688 A15 1.85013 0.00156 0.00208 -0.00382 -0.00191 1.84822 A16 1.63087 0.00179 0.00283 -0.00275 0.00000 1.63087 A17 1.91028 0.00174 -0.00786 0.01116 0.00340 1.91369 A18 1.59487 -0.00163 -0.00875 -0.01231 -0.02104 1.57384 A19 2.27363 -0.00142 0.01229 0.00073 0.01275 2.28639 A20 1.19911 0.00107 -0.01385 0.00045 -0.01336 1.18575 A21 1.83367 0.00128 -0.00101 0.00385 0.00293 1.83661 A22 1.83987 -0.00045 0.00245 -0.00143 0.00090 1.84077 A23 0.80142 0.00002 -0.00352 0.00483 0.00132 0.80274 A24 2.30378 0.00116 -0.00007 0.00642 0.00627 2.31004 A25 1.57821 -0.00022 0.00598 -0.00055 0.00542 1.58362 A26 1.57797 -0.00215 -0.01330 -0.01328 -0.02647 1.55150 A27 1.55776 -0.00014 -0.00236 -0.00047 -0.00270 1.55506 A28 2.32401 -0.00202 -0.01377 -0.00787 -0.02176 2.30225 A29 2.00850 -0.00014 -0.00175 0.00187 0.00008 2.00858 A30 1.99717 0.00090 0.00503 0.00366 0.00856 2.00573 A31 1.92848 0.00002 0.00334 -0.00107 0.00228 1.93077 A32 1.54039 -0.00013 -0.00951 -0.00413 -0.01356 1.52683 A33 1.84316 0.00022 0.00136 0.00441 0.00567 1.84882 A34 2.06652 -0.00066 -0.00410 -0.00307 -0.00729 2.05923 A35 2.06228 0.00001 -0.00026 0.00200 0.00167 2.06395 A36 2.07526 0.00068 -0.00087 0.00043 -0.00051 2.07475 A37 1.82102 -0.00014 -0.00105 -0.00408 -0.00526 1.81576 A38 1.78385 0.00047 -0.00688 -0.00577 -0.01277 1.77108 A39 1.61463 0.00129 -0.00248 -0.00410 -0.00668 1.60796 A40 1.50777 0.00044 -0.01087 -0.00684 -0.01774 1.49002 A41 2.13629 -0.00527 0.02250 0.00244 0.02491 2.16121 A42 2.06900 0.00041 -0.00443 0.00255 -0.00197 2.06704 A43 2.07219 0.00123 0.00199 0.00003 0.00177 2.07396 A44 1.96899 0.00054 -0.00447 0.00285 -0.00148 1.96751 A45 1.29063 0.00328 -0.01847 -0.00146 -0.01987 1.27077 D1 -0.33421 0.00198 -0.00961 -0.00048 -0.01010 -0.34431 D2 -3.02190 0.00107 -0.00437 -0.00317 -0.00755 -3.02945 D3 -2.83902 -0.00379 -0.01692 -0.00182 -0.01877 -2.85779 D4 0.75647 -0.00469 -0.01168 -0.00450 -0.01622 0.74025 D5 1.59104 0.00302 -0.00585 0.00291 -0.00304 1.58800 D6 -1.09666 0.00211 -0.00061 0.00022 -0.00049 -1.09714 D7 0.95231 -0.00153 0.00317 -0.00169 0.00153 0.95384 D8 3.11738 -0.00092 -0.00548 -0.00322 -0.00855 3.10883 D9 3.09602 -0.00044 0.00122 0.00334 0.00456 3.10059 D10 -1.02209 0.00017 -0.00742 0.00180 -0.00552 -1.02761 D11 -3.06702 -0.00021 -0.00723 -0.01686 -0.02413 -3.09115 D12 -0.81537 0.00145 -0.01830 -0.00071 -0.01910 -0.83446 D13 1.15759 0.00052 -0.00228 -0.00502 -0.00732 1.15026 D14 1.58953 0.00078 0.00148 -0.00176 -0.00038 1.58916 D15 0.52361 -0.00075 -0.00001 -0.01969 -0.01969 0.50393 D16 2.77527 0.00092 -0.01108 -0.00354 -0.01466 2.76061 D17 -1.53496 -0.00002 0.00494 -0.00784 -0.00288 -1.53784 D18 -1.10302 0.00024 0.00869 -0.00458 0.00407 -1.09895 D19 2.16198 -0.00116 -0.00812 -0.01539 -0.02340 2.13858 D20 -1.86955 0.00051 -0.01919 0.00076 -0.01837 -1.88792 D21 0.10340 -0.00043 -0.00317 -0.00354 -0.00659 0.09681 D22 0.53535 -0.00017 0.00059 -0.00028 0.00036 0.53570 D23 -3.11254 -0.00147 0.00591 0.00211 0.00811 -3.10443 D24 1.11152 -0.00165 0.00629 0.00207 0.00842 1.11994 D25 1.47757 0.00201 0.00612 -0.00358 0.00265 1.48021 D26 -2.50032 0.00255 -0.00277 0.00622 0.00351 -2.49681 D27 -0.59042 0.00097 -0.01515 -0.00001 -0.01555 -0.60596 D28 -0.97508 0.00018 0.00505 0.00274 0.00775 -0.96733 D29 -3.10393 -0.00007 0.00635 -0.00060 0.00576 -3.09817 D30 2.99745 -0.00007 0.01190 0.00081 0.01272 3.01017 D31 -1.19875 0.00063 0.00825 0.00056 0.00874 -1.19001 D32 -1.58765 0.00000 0.01302 0.00439 0.01748 -1.57017 D33 1.13306 0.00026 -0.00080 0.00291 0.00225 1.13531 D34 -1.59036 -0.00036 0.00683 -0.00137 0.00540 -1.58495 D35 1.13036 -0.00011 -0.00699 -0.00285 -0.00983 1.12052 D36 0.42751 0.00021 0.01445 0.00611 0.02053 0.44804 D37 -3.13496 0.00047 0.00063 0.00463 0.00529 -3.12967 D38 2.68908 0.00098 0.02254 0.00996 0.03251 2.72159 D39 -0.87340 0.00124 0.00872 0.00848 0.01728 -0.85612 D40 -0.06249 0.00085 -0.00797 0.00030 -0.00776 -0.07025 D41 -0.50831 0.00137 -0.01020 -0.00092 -0.01113 -0.51944 D42 -2.03117 0.00016 0.00368 0.00904 0.01268 -2.01849 D43 1.75138 -0.00362 0.01684 -0.00092 0.01597 1.76734 D44 -1.09184 0.00114 -0.00420 0.00046 -0.00376 -1.09560 D45 -1.53766 0.00166 -0.00643 -0.00076 -0.00713 -1.54479 D46 -3.06052 0.00045 0.00745 0.00920 0.01668 -3.04384 D47 0.72202 -0.00333 0.02061 -0.00075 0.01997 0.74199 D48 1.62673 0.00107 -0.01884 -0.00188 -0.02079 1.60594 D49 1.18091 0.00158 -0.02107 -0.00310 -0.02416 1.15675 D50 -0.34195 0.00037 -0.00719 0.00686 -0.00034 -0.34230 D51 -2.84259 -0.00341 0.00597 -0.00309 0.00294 -2.83965 D52 0.58689 -0.00041 0.00625 -0.00089 0.00595 0.59284 D53 -1.40312 0.00117 -0.01115 0.00298 -0.00819 -1.41130 D54 2.34481 -0.00234 0.00146 -0.00641 -0.00482 2.33999 Item Value Threshold Converged? Maximum Force 0.001877 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.043820 0.001800 NO RMS Displacement 0.009161 0.001200 NO Predicted change in Energy=-2.257049D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066516 -0.275099 1.006275 2 6 0 0.265950 0.460593 -0.109126 3 1 0 -0.093834 0.224794 1.960432 4 1 0 0.263322 -1.295122 1.074384 5 1 0 0.172778 1.531380 -0.065388 6 6 0 0.165753 -0.170621 -1.394552 7 1 0 0.483091 0.430015 -2.233374 8 1 0 0.615996 -1.149330 -1.458127 9 6 0 -1.514957 -0.480634 -1.639391 10 6 0 -1.928166 -1.254763 -0.494614 11 1 0 -1.577923 -0.995036 -2.586787 12 1 0 -1.959069 0.500237 -1.709235 13 1 0 -1.857004 -2.325953 -0.557481 14 6 0 -1.887804 -0.657987 0.743935 15 1 0 -2.107529 -1.259700 1.611025 16 1 0 -2.233314 0.353426 0.842619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376915 0.000000 3 H 1.077523 2.113792 0.000000 4 H 1.074187 2.117365 1.795212 0.000000 5 H 2.114021 1.075722 2.425324 3.048998 0.000000 6 C 2.414298 1.435545 3.388164 2.714713 2.159521 7 H 3.360741 2.135536 4.238275 3.737065 2.451421 8 H 2.702477 2.129364 3.752150 2.561103 3.053255 9 C 3.023206 2.529673 3.933948 3.345182 3.061721 10 C 2.584212 2.811617 3.403104 2.695553 3.515792 11 H 3.963932 3.414312 4.936366 4.109064 3.975573 12 H 3.399544 2.740917 4.125703 3.988843 2.882752 13 H 3.139615 3.531684 3.994366 2.867294 4.386477 14 C 1.879499 2.572467 2.340405 2.267705 3.113571 15 H 2.345399 3.398783 2.526019 2.431085 3.974957 16 H 2.262043 2.676494 2.417317 3.000769 2.828662 6 7 8 9 10 6 C 0.000000 7 H 1.079393 0.000000 8 H 1.079181 1.764370 0.000000 9 C 1.726511 2.274707 2.240753 0.000000 10 C 2.523836 3.417005 2.722542 1.442405 0.000000 11 H 2.267486 2.530504 2.472035 1.079877 2.137128 12 H 2.250321 2.498760 3.068401 1.078990 2.134545 13 H 3.072082 3.984974 2.882938 2.166271 1.075390 14 C 3.004621 3.958442 3.370387 2.418824 1.375418 15 H 3.922677 4.934152 4.104810 3.394598 2.113270 16 H 3.321909 4.104444 3.958570 2.715155 2.113665 11 12 13 14 15 11 H 0.000000 12 H 1.775165 0.000000 13 H 2.442808 3.053572 0.000000 14 C 3.362043 2.713780 2.115831 0.000000 15 H 4.239358 3.760791 2.429419 1.078046 0.000000 16 H 3.742822 2.570744 3.046467 1.073346 1.791213 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254302 -0.834906 0.260055 2 6 0 0.094377 -1.380665 -0.242554 3 1 0 2.191637 -1.122793 -0.186690 4 1 0 1.329148 -0.653280 1.316127 5 1 0 0.111457 -1.803436 -1.231569 6 6 0 -1.159318 -0.892047 0.257737 7 1 0 -2.038215 -1.383878 -0.130505 8 1 0 -1.226140 -0.824946 1.332756 9 6 0 -1.266126 0.751943 -0.258719 10 6 0 -0.069594 1.384340 0.240197 11 1 0 -2.189419 1.125512 0.158546 12 1 0 -1.332806 0.689336 -1.333826 13 1 0 -0.104056 1.828229 1.219094 14 6 0 1.143001 0.968321 -0.258116 15 1 0 2.042701 1.372454 0.177085 16 1 0 1.235844 0.790888 -1.312616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6161296 4.5128131 2.6336802 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.6426462211 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687468. SCF Done: E(RHF) = -231.613104193 A.U. after 12 cycles Convg = 0.7008D-08 -V/T = 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.040264304 0.009419086 0.005254396 2 6 -0.000511390 0.000270578 0.002064390 3 1 -0.000159239 -0.000292888 0.000219673 4 1 0.000048727 -0.000050351 -0.000005697 5 1 0.000842857 0.000026291 -0.000288821 6 6 0.010261349 0.000312468 -0.000901354 7 1 -0.001535761 0.001535497 -0.000629031 8 1 -0.000309933 -0.000534529 0.000446686 9 6 -0.009154911 -0.004220407 0.001818043 10 6 0.000482061 0.001236024 -0.002682334 11 1 0.000130899 0.000127880 -0.000435281 12 1 0.000954280 0.000475459 -0.000324754 13 1 0.000212333 0.000047173 -0.000273280 14 6 -0.042077499 -0.009197174 -0.004315461 15 1 0.000719162 0.000006844 0.000000161 16 1 -0.000167237 0.000838047 0.000052665 ------------------------------------------------------------------- Cartesian Forces: Max 0.042077499 RMS 0.008950611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019515263 RMS 0.002675906 Search for a local minimum. Step number 10 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 7 8 9 10 DE= -2.96D-04 DEPred=-2.26D-04 R= 1.31D+00 SS= 1.41D+00 RLast= 1.42D-01 DXNew= 2.6326D+00 4.2481D-01 Trust test= 1.31D+00 RLast= 1.42D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01261 0.02663 0.03142 0.03325 0.03502 Eigenvalues --- 0.03689 0.04818 0.05538 0.05735 0.05841 Eigenvalues --- 0.06479 0.06716 0.07245 0.07400 0.07572 Eigenvalues --- 0.08382 0.09472 0.10160 0.10865 0.11033 Eigenvalues --- 0.11357 0.12120 0.13030 0.13410 0.14250 Eigenvalues --- 0.15016 0.26321 0.27883 0.28567 0.29688 Eigenvalues --- 0.33952 0.36531 0.36617 0.36953 0.36974 Eigenvalues --- 0.37144 0.39672 0.40082 0.41162 0.62878 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-6.61203830D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.27362 -1.96521 0.69160 Iteration 1 RMS(Cart)= 0.00564824 RMS(Int)= 0.00013209 Iteration 2 RMS(Cart)= 0.00003410 RMS(Int)= 0.00012419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012419 Iteration 1 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000630 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000702 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000797 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000864 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60199 -0.00299 -0.00165 0.00061 -0.00090 2.60109 R2 2.03622 0.00006 0.00024 -0.00022 0.00002 2.03624 R3 2.02992 -0.00201 -0.00104 0.00128 0.00031 2.03023 R4 3.55174 0.01952 -0.00001 0.00000 -0.00001 3.55173 R5 4.27464 0.00847 0.00506 0.00226 0.00753 4.28217 R6 2.03282 -0.00006 -0.00057 0.00054 -0.00003 2.03279 R7 2.71279 0.00269 0.00346 0.00045 0.00391 2.71669 R8 5.05784 0.00383 0.01360 0.00644 0.02010 5.07794 R9 4.28534 0.00757 -0.01336 0.00387 -0.00961 4.27573 R10 2.03976 -0.00067 0.00222 -0.00064 0.00167 2.04143 R11 2.03936 -0.00039 -0.00069 0.00049 -0.00036 2.03900 R12 3.26263 0.00433 0.00000 0.00000 0.00001 3.26264 R13 4.25249 0.00126 -0.01694 0.00015 -0.01687 4.23562 R14 4.29857 0.00178 -0.01219 -0.00226 -0.01458 4.28399 R15 4.23441 0.00110 -0.00254 0.00159 -0.00085 4.23356 R16 5.14486 0.00207 0.00548 0.00608 0.01158 5.15643 R17 2.72575 -0.00193 -0.00620 -0.00130 -0.00746 2.71829 R18 2.04067 0.00031 0.00067 0.00012 0.00079 2.04146 R19 2.03900 -0.00044 -0.00045 0.00069 0.00027 2.03926 R20 2.03219 -0.00002 0.00001 0.00021 0.00022 2.03241 R21 2.59916 0.00047 0.00120 0.00078 0.00197 2.60114 R22 2.03721 -0.00015 -0.00066 -0.00003 -0.00069 2.03652 R23 2.02833 -0.00248 0.00080 0.00111 0.00169 2.03002 A1 2.06641 0.00114 0.00429 -0.00164 0.00264 2.06905 A2 2.07668 0.00270 -0.00003 -0.00035 -0.00022 2.07647 A3 1.80262 -0.00219 0.00394 0.00175 0.00563 1.80826 A4 1.97379 -0.00045 -0.00248 -0.00003 -0.00261 1.97118 A5 1.76557 0.00152 -0.00006 -0.00021 -0.00017 1.76539 A6 1.48155 0.00220 0.00229 -0.00090 0.00125 1.48280 A7 2.16828 -0.00665 -0.00837 0.00169 -0.00668 2.16160 A8 2.06918 -0.00078 -0.00071 0.00230 0.00161 2.07079 A9 2.06414 0.00111 0.00303 -0.00139 0.00167 2.06581 A10 2.05788 0.00001 -0.00096 -0.00053 -0.00151 2.05637 A11 1.51529 0.00111 0.00350 0.00360 0.00701 1.52230 A12 1.80866 -0.00285 0.00220 -0.00115 0.00108 1.80974 A13 2.01602 -0.00044 -0.00105 -0.00211 -0.00324 2.01279 A14 2.00688 -0.00041 0.00027 0.00190 0.00242 2.00930 A15 1.84822 0.00175 -0.00493 0.00088 -0.00397 1.84425 A16 1.63087 0.00180 -0.00339 0.00093 -0.00240 1.62847 A17 1.91369 0.00156 0.01376 -0.00016 0.01342 1.92711 A18 1.57384 -0.00119 -0.01629 -0.00243 -0.01874 1.55510 A19 2.28639 -0.00168 0.00149 0.00074 0.00256 2.28895 A20 1.18575 0.00123 -0.00039 -0.00214 -0.00257 1.18318 A21 1.83661 0.00125 0.00494 0.00123 0.00613 1.84273 A22 1.84077 -0.00042 -0.00179 -0.00050 -0.00222 1.83855 A23 0.80274 -0.00004 0.00590 0.00000 0.00587 0.80861 A24 2.31004 0.00102 0.00807 0.00148 0.00953 2.31958 A25 1.58362 -0.00033 -0.00028 0.00005 -0.00024 1.58339 A26 1.55150 -0.00149 -0.01775 -0.00154 -0.01934 1.53217 A27 1.55506 -0.00008 -0.00061 -0.00114 -0.00194 1.55312 A28 2.30225 -0.00153 -0.01119 -0.00065 -0.01173 2.29052 A29 2.00858 0.00001 0.00221 0.00049 0.00265 2.01122 A30 2.00573 0.00044 0.00487 0.00001 0.00504 2.01077 A31 1.93077 0.00004 -0.00110 -0.00098 -0.00220 1.92857 A32 1.52683 0.00011 -0.00585 -0.00048 -0.00643 1.52040 A33 1.84882 0.00007 0.00558 0.00033 0.00604 1.85486 A34 2.05923 -0.00035 -0.00437 0.00028 -0.00395 2.05528 A35 2.06395 -0.00004 0.00244 -0.00047 0.00202 2.06597 A36 2.07475 0.00044 0.00039 -0.00064 -0.00016 2.07459 A37 1.81576 0.00009 -0.00543 -0.00028 -0.00558 1.81017 A38 1.77108 0.00070 -0.00802 0.00059 -0.00733 1.76374 A39 1.60796 0.00141 -0.00553 0.00002 -0.00540 1.60255 A40 1.49002 0.00081 -0.00955 0.00001 -0.00948 1.48054 A41 2.16121 -0.00565 0.00472 0.00058 0.00536 2.16656 A42 2.06704 0.00026 0.00281 -0.00139 0.00138 2.06842 A43 2.07396 0.00118 -0.00014 0.00079 0.00102 2.07498 A44 1.96751 0.00069 0.00348 -0.00010 0.00328 1.97079 A45 1.27077 0.00361 -0.00314 -0.00116 -0.00439 1.26637 D1 -0.34431 0.00211 -0.00134 0.00200 0.00066 -0.34365 D2 -3.02945 0.00133 -0.00436 0.00125 -0.00311 -3.03256 D3 -2.85779 -0.00344 -0.00361 0.00541 0.00189 -2.85590 D4 0.74025 -0.00423 -0.00663 0.00466 -0.00187 0.73838 D5 1.58800 0.00304 0.00314 0.00217 0.00545 1.59344 D6 -1.09714 0.00225 0.00012 0.00142 0.00168 -1.09546 D7 0.95384 -0.00144 -0.00185 0.00040 -0.00154 0.95231 D8 3.10883 -0.00082 -0.00431 -0.00100 -0.00538 3.10345 D9 3.10059 -0.00042 0.00434 -0.00081 0.00350 3.10409 D10 -1.02761 0.00021 0.00187 -0.00221 -0.00034 -1.02795 D11 -3.09115 0.00005 -0.02206 -0.00457 -0.02651 -3.11766 D12 -0.83446 0.00152 -0.00237 -0.00501 -0.00725 -0.84171 D13 1.15026 0.00045 -0.00659 -0.00247 -0.00902 1.14124 D14 1.58916 0.00054 -0.00225 -0.00216 -0.00435 1.58481 D15 0.50393 -0.00052 -0.02506 -0.00607 -0.03106 0.47287 D16 2.76061 0.00095 -0.00537 -0.00650 -0.01180 2.74882 D17 -1.53784 -0.00012 -0.00959 -0.00396 -0.01357 -1.55141 D18 -1.09895 -0.00003 -0.00525 -0.00365 -0.00890 -1.10785 D19 2.13858 -0.00078 -0.02005 -0.00265 -0.02272 2.11586 D20 -1.88792 0.00069 -0.00036 -0.00308 -0.00346 -1.89138 D21 0.09681 -0.00038 -0.00459 -0.00054 -0.00524 0.09158 D22 0.53570 -0.00030 -0.00025 -0.00023 -0.00057 0.53514 D23 -3.10443 -0.00171 0.00325 -0.00026 0.00289 -3.10154 D24 1.11994 -0.00180 0.00318 -0.00053 0.00264 1.12258 D25 1.48021 0.00212 -0.00397 0.00238 -0.00179 1.47843 D26 -2.49681 0.00261 0.00780 0.00093 0.00876 -2.48804 D27 -0.60596 0.00134 -0.00162 -0.00235 -0.00346 -0.60942 D28 -0.96733 0.00009 0.00381 0.00007 0.00387 -0.96347 D29 -3.09817 -0.00033 -0.00029 -0.00086 -0.00113 -3.09930 D30 3.01017 0.00011 0.00192 0.00302 0.00501 3.01517 D31 -1.19001 0.00061 0.00123 0.00224 0.00353 -1.18648 D32 -1.57017 -0.00019 0.00664 0.00171 0.00831 -1.56186 D33 1.13531 0.00005 0.00382 -0.00048 0.00326 1.13857 D34 -1.58495 -0.00035 -0.00131 0.00001 -0.00142 -1.58638 D35 1.12052 -0.00012 -0.00413 -0.00218 -0.00647 1.11405 D36 0.44804 0.00011 0.00880 0.00214 0.01100 0.45904 D37 -3.12967 0.00035 0.00598 -0.00004 0.00594 -3.12372 D38 2.72159 0.00062 0.01436 0.00118 0.01549 2.73708 D39 -0.85612 0.00086 0.01154 -0.00101 0.01044 -0.84568 D40 -0.07025 0.00092 -0.00032 -0.00068 -0.00090 -0.07116 D41 -0.51944 0.00156 -0.00193 -0.00052 -0.00245 -0.52189 D42 -2.01849 -0.00013 0.01174 -0.00054 0.01127 -2.00722 D43 1.76734 -0.00384 0.00013 0.00064 0.00071 1.76805 D44 -1.09560 0.00121 0.00025 0.00069 0.00095 -1.09465 D45 -1.54479 0.00184 -0.00136 0.00084 -0.00060 -1.54538 D46 -3.04384 0.00016 0.01232 0.00082 0.01312 -3.03071 D47 0.74199 -0.00356 0.00070 0.00200 0.00256 0.74456 D48 1.60594 0.00125 -0.00387 -0.00128 -0.00511 1.60083 D49 1.15675 0.00188 -0.00548 -0.00112 -0.00666 1.15010 D50 -0.34230 0.00020 0.00819 -0.00115 0.00706 -0.33523 D51 -2.83965 -0.00352 -0.00342 0.00003 -0.00350 -2.84315 D52 0.59284 -0.00073 0.00007 0.00039 -0.00021 0.59264 D53 -1.41130 0.00114 0.00295 -0.00095 0.00205 -1.40925 D54 2.33999 -0.00221 -0.00789 0.00064 -0.00734 2.33264 Item Value Threshold Converged? Maximum Force 0.001795 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.027748 0.001800 NO RMS Displacement 0.005649 0.001200 NO Predicted change in Energy=-4.981948D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071135 -0.274420 1.005141 2 6 0 0.267824 0.458478 -0.109557 3 1 0 -0.096514 0.223282 1.960509 4 1 0 0.252201 -1.296648 1.073968 5 1 0 0.183689 1.530058 -0.067402 6 6 0 0.168641 -0.172170 -1.397647 7 1 0 0.468408 0.439648 -2.235988 8 1 0 0.619801 -1.149999 -1.464949 9 6 0 -1.512608 -0.484655 -1.635580 10 6 0 -1.927957 -1.254286 -0.493515 11 1 0 -1.576563 -0.997255 -2.584362 12 1 0 -1.946691 0.500637 -1.708363 13 1 0 -1.849858 -2.325141 -0.555833 14 6 0 -1.893027 -0.656489 0.745867 15 1 0 -2.103292 -1.259492 1.613954 16 1 0 -2.242146 0.354654 0.844352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376439 0.000000 3 H 1.077534 2.115002 0.000000 4 H 1.074352 2.116942 1.793807 0.000000 5 H 2.114574 1.075704 2.428703 3.049210 0.000000 6 C 2.416886 1.437612 3.391740 2.716674 2.160407 7 H 3.362427 2.135953 4.239875 3.743966 2.443936 8 H 2.710234 2.132644 3.759357 2.569578 3.053856 9 C 3.015866 2.527485 3.929167 3.333996 3.065236 10 C 2.579514 2.811127 3.399944 2.685495 3.520396 11 H 3.958956 3.412562 4.933164 4.100901 3.977548 12 H 3.388440 2.731672 4.118338 3.975767 2.879406 13 H 3.131445 3.525943 3.987562 2.851789 4.385935 14 C 1.879492 2.577630 2.340259 2.262621 3.123322 15 H 2.338949 3.397661 2.519102 2.416880 3.979802 16 H 2.266026 2.687130 2.422148 3.000214 2.845618 6 7 8 9 10 6 C 0.000000 7 H 1.080276 0.000000 8 H 1.078992 1.773245 0.000000 9 C 1.726516 2.266991 2.240304 0.000000 10 C 2.526688 3.412944 2.728668 1.438457 0.000000 11 H 2.266009 2.523482 2.469905 1.080295 2.135693 12 H 2.241393 2.472814 3.061164 1.079132 2.134470 13 H 3.068921 3.980117 2.882128 2.160319 1.075506 14 C 3.013253 3.958453 3.383129 2.417754 1.376462 15 H 3.926028 4.931812 4.111796 3.392455 2.114756 16 H 3.334066 4.104000 3.973359 2.717854 2.115960 11 12 13 14 15 11 H 0.000000 12 H 1.774274 0.000000 13 H 2.439856 3.053313 0.000000 14 C 3.362543 2.713865 2.116763 0.000000 15 H 4.239348 3.763027 2.430599 1.077682 0.000000 16 H 3.745229 2.573900 3.048886 1.074241 1.793609 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209979 -0.892408 0.260022 2 6 0 0.025723 -1.384781 -0.239669 3 1 0 2.134052 -1.227261 -0.181613 4 1 0 1.292867 -0.707746 1.315135 5 1 0 0.021483 -1.816261 -1.225035 6 6 0 -1.206234 -0.835420 0.257538 7 1 0 -2.105461 -1.273219 -0.150772 8 1 0 -1.276007 -0.765481 1.331998 9 6 0 -1.223385 0.812398 -0.257496 10 6 0 -0.000880 1.385151 0.239086 11 1 0 -2.129396 1.231498 0.155463 12 1 0 -1.294930 0.742372 -1.331974 13 1 0 -0.015939 1.824214 1.220773 14 6 0 1.192245 0.913698 -0.259746 15 1 0 2.109728 1.265186 0.183064 16 1 0 1.278906 0.734867 -1.315446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6117324 4.5181906 2.6331924 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.6522521092 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687468. SCF Done: E(RHF) = -231.613216210 A.U. after 13 cycles Convg = 0.3003D-08 -V/T = 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.040289662 0.008366811 0.005915065 2 6 -0.000276587 0.000094096 0.000163555 3 1 -0.000109113 0.000033953 0.000046125 4 1 0.000387887 0.000124134 -0.000016239 5 1 0.000551771 -0.000026838 -0.000164856 6 6 0.009344145 0.001806591 0.001193292 7 1 -0.000338934 0.000138067 -0.000079601 8 1 0.000168981 -0.000098196 -0.000114398 9 6 -0.009266291 -0.002163883 -0.000873773 10 6 -0.000027130 0.000339085 -0.000555037 11 1 0.000137326 0.000044766 -0.000067503 12 1 0.000002881 0.000034065 -0.000110270 13 1 -0.000058609 -0.000008582 0.000069054 14 6 -0.040827093 -0.008858613 -0.005406463 15 1 -0.000075681 0.000010441 -0.000011961 16 1 0.000096784 0.000164103 0.000013008 ------------------------------------------------------------------- Cartesian Forces: Max 0.040827093 RMS 0.008764804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019507989 RMS 0.002657929 Search for a local minimum. Step number 11 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 8 9 10 11 DE= -1.12D-04 DEPred=-4.98D-05 R= 2.25D+00 SS= 1.41D+00 RLast= 8.52D-02 DXNew= 2.6326D+00 2.5546D-01 Trust test= 2.25D+00 RLast= 8.52D-02 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01298 0.02473 0.02861 0.03239 0.03595 Eigenvalues --- 0.03779 0.04812 0.05423 0.05650 0.05786 Eigenvalues --- 0.06491 0.06752 0.07125 0.07252 0.07542 Eigenvalues --- 0.08369 0.09392 0.10211 0.10429 0.11154 Eigenvalues --- 0.11348 0.11954 0.13064 0.13372 0.14161 Eigenvalues --- 0.14999 0.26319 0.27861 0.28554 0.29284 Eigenvalues --- 0.33737 0.36527 0.36617 0.36912 0.36970 Eigenvalues --- 0.37092 0.38380 0.40071 0.40331 0.60257 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.97556841D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46267 -0.87950 0.59558 -0.17875 Iteration 1 RMS(Cart)= 0.00151882 RMS(Int)= 0.00002841 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00002825 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002825 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60109 -0.00263 0.00009 0.00053 0.00058 2.60168 R2 2.03624 0.00006 -0.00006 0.00026 0.00020 2.03645 R3 2.03023 -0.00214 0.00052 -0.00058 -0.00008 2.03015 R4 3.55173 0.01951 0.00000 0.00000 0.00001 3.55174 R5 4.28217 0.00835 -0.00106 0.00051 -0.00060 4.28157 R6 2.03279 -0.00008 0.00013 -0.00042 -0.00029 2.03250 R7 2.71669 0.00107 0.00109 -0.00045 0.00064 2.71734 R8 5.07794 0.00368 0.00183 0.00127 0.00308 5.08102 R9 4.27573 0.00777 0.00134 0.00138 0.00275 4.27848 R10 2.04143 -0.00116 0.00014 0.00003 0.00014 2.04157 R11 2.03900 -0.00055 0.00009 0.00000 0.00014 2.03914 R12 3.26264 0.00459 0.00000 0.00000 -0.00001 3.26264 R13 4.23562 0.00177 -0.00100 -0.00036 -0.00134 4.23428 R14 4.28399 0.00160 -0.00229 -0.00111 -0.00337 4.28062 R15 4.23356 0.00134 -0.00087 0.00047 -0.00044 4.23312 R16 5.15643 0.00237 0.00097 0.00248 0.00344 5.15987 R17 2.71829 -0.00040 -0.00168 0.00025 -0.00144 2.71685 R18 2.04146 0.00003 0.00020 -0.00007 0.00013 2.04159 R19 2.03926 -0.00073 0.00041 -0.00027 0.00014 2.03940 R20 2.03241 0.00000 0.00009 -0.00007 0.00003 2.03244 R21 2.60114 -0.00053 0.00061 0.00001 0.00062 2.60176 R22 2.03652 0.00000 -0.00020 0.00013 -0.00007 2.03646 R23 2.03002 -0.00295 0.00053 -0.00025 0.00034 2.03036 A1 2.06905 0.00091 0.00006 0.00005 0.00012 2.06917 A2 2.07647 0.00265 -0.00061 -0.00067 -0.00131 2.07515 A3 1.80826 -0.00234 0.00149 -0.00008 0.00143 1.80968 A4 1.97118 -0.00026 -0.00048 0.00005 -0.00041 1.97076 A5 1.76539 0.00167 -0.00050 0.00006 -0.00046 1.76493 A6 1.48280 0.00231 -0.00058 -0.00006 -0.00061 1.48220 A7 2.16160 -0.00655 0.00098 0.00083 0.00181 2.16341 A8 2.07079 -0.00082 0.00152 -0.00005 0.00147 2.07226 A9 2.06581 0.00119 -0.00045 0.00131 0.00085 2.06666 A10 2.05637 -0.00003 -0.00049 -0.00041 -0.00091 2.05546 A11 1.52230 0.00118 0.00264 0.00194 0.00460 1.52690 A12 1.80974 -0.00288 -0.00010 0.00012 0.00002 1.80976 A13 2.01279 -0.00014 -0.00084 0.00080 -0.00004 2.01275 A14 2.00930 -0.00047 0.00067 -0.00010 0.00051 2.00981 A15 1.84425 0.00212 -0.00040 0.00025 -0.00016 1.84409 A16 1.62847 0.00204 -0.00024 0.00098 0.00072 1.62919 A17 1.92711 0.00097 0.00235 -0.00057 0.00182 1.92893 A18 1.55510 -0.00076 -0.00262 -0.00112 -0.00373 1.55136 A19 2.28895 -0.00176 -0.00032 0.00013 -0.00025 2.28870 A20 1.18318 0.00134 0.00009 -0.00095 -0.00086 1.18232 A21 1.84273 0.00075 0.00130 0.00008 0.00139 1.84413 A22 1.83855 -0.00017 -0.00064 -0.00038 -0.00105 1.83750 A23 0.80861 -0.00037 0.00108 -0.00009 0.00099 0.80960 A24 2.31958 0.00043 0.00178 0.00030 0.00209 2.32166 A25 1.58339 -0.00019 -0.00051 -0.00014 -0.00065 1.58274 A26 1.53217 -0.00077 -0.00204 -0.00069 -0.00272 1.52945 A27 1.55312 0.00011 -0.00050 -0.00094 -0.00141 1.55171 A28 2.29052 -0.00127 -0.00063 -0.00038 -0.00103 2.28949 A29 2.01122 0.00003 0.00065 0.00022 0.00088 2.01210 A30 2.01077 0.00010 0.00032 0.00014 0.00042 2.01119 A31 1.92857 0.00031 -0.00093 -0.00002 -0.00093 1.92764 A32 1.52040 0.00046 -0.00028 0.00025 0.00000 1.52040 A33 1.85486 -0.00021 0.00086 0.00052 0.00135 1.85621 A34 2.05528 -0.00003 -0.00006 0.00008 -0.00001 2.05527 A35 2.06597 -0.00018 0.00016 0.00095 0.00109 2.06707 A36 2.07459 0.00027 -0.00013 -0.00113 -0.00128 2.07331 A37 1.81017 0.00028 -0.00072 -0.00011 -0.00086 1.80931 A38 1.76374 0.00078 -0.00020 0.00040 0.00018 1.76393 A39 1.60255 0.00157 -0.00049 0.00033 -0.00018 1.60237 A40 1.48054 0.00099 -0.00036 0.00051 0.00013 1.48067 A41 2.16656 -0.00565 -0.00093 -0.00002 -0.00095 2.16561 A42 2.06842 0.00015 0.00008 0.00026 0.00036 2.06877 A43 2.07498 0.00115 0.00035 -0.00048 -0.00022 2.07476 A44 1.97079 0.00058 0.00075 -0.00018 0.00058 1.97137 A45 1.26637 0.00368 0.00052 -0.00044 0.00010 1.26647 D1 -0.34365 0.00217 0.00154 0.00266 0.00420 -0.33944 D2 -3.03256 0.00136 0.00035 0.00076 0.00110 -3.03146 D3 -2.85590 -0.00330 0.00345 0.00361 0.00705 -2.84885 D4 0.73838 -0.00411 0.00227 0.00171 0.00395 0.74233 D5 1.59344 0.00307 0.00197 0.00271 0.00466 1.59810 D6 -1.09546 0.00227 0.00079 0.00080 0.00156 -1.09391 D7 0.95231 -0.00134 -0.00037 -0.00100 -0.00134 0.95096 D8 3.10345 -0.00073 -0.00063 -0.00059 -0.00121 3.10225 D9 3.10409 -0.00056 0.00010 -0.00095 -0.00084 3.10325 D10 -1.02795 0.00005 -0.00016 -0.00054 -0.00071 -1.02866 D11 -3.11766 0.00067 -0.00445 -0.00154 -0.00601 -3.12367 D12 -0.84171 0.00150 -0.00107 -0.00168 -0.00278 -0.84449 D13 1.14124 0.00074 -0.00183 -0.00120 -0.00304 1.13820 D14 1.58481 0.00056 -0.00140 -0.00081 -0.00222 1.58259 D15 0.47287 0.00008 -0.00617 -0.00352 -0.00970 0.46317 D16 2.74882 0.00091 -0.00279 -0.00366 -0.00647 2.74235 D17 -1.55141 0.00014 -0.00355 -0.00319 -0.00673 -1.55814 D18 -1.10785 -0.00003 -0.00312 -0.00279 -0.00590 -1.11375 D19 2.11586 -0.00013 -0.00328 -0.00131 -0.00459 2.11127 D20 -1.89138 0.00069 0.00010 -0.00145 -0.00135 -1.89273 D21 0.09158 -0.00007 -0.00066 -0.00098 -0.00161 0.08996 D22 0.53514 -0.00025 -0.00023 -0.00058 -0.00079 0.53435 D23 -3.10154 -0.00163 -0.00021 0.00125 0.00106 -3.10048 D24 1.12258 -0.00168 -0.00034 0.00118 0.00084 1.12342 D25 1.47843 0.00221 -0.00003 -0.00001 0.00000 1.47843 D26 -2.48804 0.00250 0.00173 0.00050 0.00223 -2.48581 D27 -0.60942 0.00120 0.00018 -0.00167 -0.00161 -0.61103 D28 -0.96347 0.00010 0.00013 0.00168 0.00180 -0.96166 D29 -3.09930 -0.00022 -0.00095 0.00158 0.00063 -3.09867 D30 3.01517 0.00036 0.00070 0.00129 0.00198 3.01715 D31 -1.18648 0.00076 0.00055 0.00024 0.00078 -1.18570 D32 -1.56186 -0.00037 0.00060 -0.00007 0.00054 -1.56132 D33 1.13857 -0.00016 0.00032 -0.00061 -0.00026 1.13830 D34 -1.58638 -0.00021 -0.00079 -0.00073 -0.00149 -1.58787 D35 1.11405 0.00000 -0.00107 -0.00126 -0.00230 1.11175 D36 0.45904 -0.00007 0.00101 -0.00037 0.00064 0.45968 D37 -3.12372 0.00014 0.00074 -0.00091 -0.00017 -3.12389 D38 2.73708 0.00054 0.00061 -0.00004 0.00057 2.73766 D39 -0.84568 0.00075 0.00033 -0.00058 -0.00023 -0.84591 D40 -0.07116 0.00067 0.00034 -0.00028 0.00004 -0.07111 D41 -0.52189 0.00142 0.00034 -0.00006 0.00027 -0.52162 D42 -2.00722 -0.00055 0.00107 -0.00082 0.00023 -2.00699 D43 1.76805 -0.00389 -0.00110 -0.00008 -0.00118 1.76687 D44 -1.09465 0.00106 0.00070 0.00016 0.00086 -1.09379 D45 -1.54538 0.00181 0.00070 0.00037 0.00109 -1.54429 D46 -3.03071 -0.00017 0.00143 -0.00038 0.00104 -3.02967 D47 0.74456 -0.00350 -0.00074 0.00035 -0.00036 0.74420 D48 1.60083 0.00119 0.00046 -0.00007 0.00038 1.60121 D49 1.15010 0.00194 0.00045 0.00014 0.00061 1.15071 D50 -0.33523 -0.00003 0.00118 -0.00061 0.00057 -0.33467 D51 -2.84315 -0.00337 -0.00099 0.00012 -0.00084 -2.84399 D52 0.59264 -0.00070 -0.00064 0.00025 -0.00024 0.59240 D53 -1.40925 0.00097 0.00090 0.00024 0.00113 -1.40812 D54 2.33264 -0.00203 -0.00094 0.00078 -0.00014 2.33250 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.011104 0.001800 NO RMS Displacement 0.001519 0.001200 NO Predicted change in Energy=-5.745627D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072422 -0.274471 1.005480 2 6 0 0.268413 0.457848 -0.109408 3 1 0 -0.098264 0.223544 1.960794 4 1 0 0.252708 -1.296044 1.074943 5 1 0 0.189564 1.529704 -0.067925 6 6 0 0.168893 -0.171857 -1.398313 7 1 0 0.464829 0.442039 -2.236594 8 1 0 0.620555 -1.149416 -1.467289 9 6 0 -1.512288 -0.485539 -1.635124 10 6 0 -1.928245 -1.254108 -0.493523 11 1 0 -1.575421 -0.997878 -2.584182 12 1 0 -1.946009 0.499902 -1.709104 13 1 0 -1.849714 -2.324994 -0.555030 14 6 0 -1.894296 -0.656869 0.746519 15 1 0 -2.104393 -1.260218 1.614363 16 1 0 -2.243135 0.354560 0.844990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376748 0.000000 3 H 1.077642 2.115441 0.000000 4 H 1.074311 2.116381 1.793616 0.000000 5 H 2.115628 1.075553 2.429939 3.048768 0.000000 6 C 2.418054 1.437953 3.392833 2.718054 2.160016 7 H 3.363490 2.136293 4.240623 3.745958 2.441702 8 H 2.712994 2.133341 3.762111 2.572889 3.053139 9 C 3.015055 2.527585 3.928472 3.334155 3.068162 10 C 2.578911 2.811342 3.399406 2.686708 3.523615 11 H 3.958283 3.412238 4.932613 4.101238 3.979371 12 H 3.388060 2.732117 4.118093 3.976267 2.883511 13 H 3.130272 3.525514 3.986476 2.852320 4.388009 14 C 1.879499 2.579248 2.339941 2.264074 3.128401 15 H 2.339090 3.399022 2.519150 2.418301 3.984470 16 H 2.265708 2.688758 2.421292 3.001100 2.851737 6 7 8 9 10 6 C 0.000000 7 H 1.080352 0.000000 8 H 1.079064 1.774489 0.000000 9 C 1.726513 2.265206 2.240072 0.000000 10 C 2.527429 3.412039 2.730487 1.437696 0.000000 11 H 2.265222 2.521269 2.468345 1.080365 2.135648 12 H 2.240683 2.468549 3.060389 1.079204 2.134129 13 H 3.069511 3.980105 2.883822 2.159641 1.075521 14 C 3.015342 3.958792 3.386447 2.418162 1.376790 15 H 3.927923 4.932387 4.115118 3.392621 2.115242 16 H 3.335776 4.103277 3.976092 2.718615 2.116268 11 12 13 14 15 11 H 0.000000 12 H 1.773821 0.000000 13 H 2.440068 3.053063 0.000000 14 C 3.363263 2.714936 2.116284 0.000000 15 H 4.239860 3.764113 2.429995 1.077647 0.000000 16 H 3.746219 2.575424 3.048745 1.074418 1.794071 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201887 -0.902792 0.259759 2 6 0 0.012800 -1.385437 -0.238801 3 1 0 2.122882 -1.246037 -0.182126 4 1 0 1.286604 -0.720811 1.315150 5 1 0 0.003400 -1.821573 -1.221913 6 6 0 -1.214900 -0.824574 0.257074 7 1 0 -2.117651 -1.251595 -0.155059 8 1 0 -1.286015 -0.754249 1.331494 9 6 0 -1.215339 0.823642 -0.256961 10 6 0 0.011909 1.385064 0.238656 11 1 0 -2.117884 1.250424 0.155906 12 1 0 -1.288516 0.754003 -1.331427 13 1 0 0.001470 1.823833 1.220552 14 6 0 1.201503 0.903462 -0.259818 15 1 0 2.121884 1.246427 0.183575 16 1 0 1.286677 0.723388 -1.315609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6099783 4.5177971 2.6318371 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.6244478443 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687468. SCF Done: E(RHF) = -231.613226076 A.U. after 11 cycles Convg = 0.9069D-08 -V/T = 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.040401685 0.008462017 0.005801540 2 6 -0.000201979 0.000062614 -0.000126420 3 1 -0.000003859 0.000053834 -0.000040432 4 1 0.000137098 -0.000030753 0.000006286 5 1 0.000268660 0.000042843 -0.000031629 6 6 0.009252093 0.001840095 0.001642919 7 1 -0.000056613 -0.000004646 0.000037263 8 1 0.000162590 -0.000009859 -0.000198422 9 6 -0.009395811 -0.001764671 -0.001314089 10 6 -0.000080497 -0.000037251 -0.000004648 11 1 0.000089040 -0.000039755 0.000033287 12 1 -0.000018348 -0.000002891 -0.000040218 13 1 -0.000081104 -0.000030463 0.000004790 14 6 -0.040426928 -0.008564537 -0.005773293 15 1 -0.000122388 0.000007801 -0.000039884 16 1 0.000076360 0.000015622 0.000042948 ------------------------------------------------------------------- Cartesian Forces: Max 0.040426928 RMS 0.008736502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019480253 RMS 0.002654893 Search for a local minimum. Step number 12 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 8 9 10 11 12 DE= -9.87D-06 DEPred=-5.75D-06 R= 1.72D+00 SS= 1.41D+00 RLast= 2.39D-02 DXNew= 2.6326D+00 7.1764D-02 Trust test= 1.72D+00 RLast= 2.39D-02 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01069 0.01682 0.02800 0.03318 0.03558 Eigenvalues --- 0.03692 0.04556 0.05172 0.05536 0.05748 Eigenvalues --- 0.06487 0.06745 0.07100 0.07418 0.07537 Eigenvalues --- 0.08305 0.09444 0.10110 0.10694 0.11075 Eigenvalues --- 0.11430 0.11824 0.12988 0.13520 0.14178 Eigenvalues --- 0.15109 0.26300 0.27794 0.28634 0.29476 Eigenvalues --- 0.33601 0.36522 0.36637 0.36918 0.36969 Eigenvalues --- 0.37175 0.38632 0.39911 0.40550 0.60895 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.78850215D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.49401 -0.31086 -0.50887 0.51029 -0.18456 Iteration 1 RMS(Cart)= 0.00112982 RMS(Int)= 0.00003420 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00003417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003417 Iteration 1 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60168 -0.00282 0.00055 -0.00019 0.00032 2.60200 R2 2.03645 -0.00001 0.00004 -0.00001 0.00004 2.03648 R3 2.03015 -0.00206 0.00028 -0.00003 0.00023 2.03038 R4 3.55174 0.01948 0.00001 0.00000 0.00000 3.55174 R5 4.28157 0.00832 0.00025 -0.00090 -0.00071 4.28085 R6 2.03250 0.00002 0.00000 -0.00002 -0.00002 2.03248 R7 2.71734 0.00074 0.00008 -0.00040 -0.00032 2.71702 R8 5.08102 0.00362 0.00221 -0.00132 0.00087 5.08189 R9 4.27848 0.00765 0.00279 -0.00073 0.00208 4.28056 R10 2.04157 -0.00123 -0.00021 0.00011 -0.00012 2.04145 R11 2.03914 -0.00060 0.00017 0.00005 0.00026 2.03940 R12 3.26264 0.00464 0.00000 0.00000 -0.00001 3.26263 R13 4.23428 0.00180 0.00037 -0.00053 -0.00014 4.23414 R14 4.28062 0.00163 -0.00130 -0.00010 -0.00137 4.27925 R15 4.23312 0.00137 0.00049 -0.00061 -0.00014 4.23298 R16 5.15987 0.00239 0.00284 0.00044 0.00326 5.16314 R17 2.71685 -0.00019 -0.00045 0.00003 -0.00043 2.71642 R18 2.04159 -0.00002 0.00003 -0.00005 -0.00002 2.04157 R19 2.03940 -0.00079 0.00021 -0.00012 0.00008 2.03948 R20 2.03244 0.00002 0.00005 0.00004 0.00009 2.03253 R21 2.60176 -0.00076 0.00035 -0.00006 0.00029 2.60205 R22 2.03646 -0.00001 0.00002 -0.00007 -0.00005 2.03641 R23 2.03036 -0.00300 0.00027 -0.00010 0.00023 2.03058 A1 2.06917 0.00081 -0.00060 -0.00017 -0.00077 2.06840 A2 2.07515 0.00277 -0.00060 0.00022 -0.00042 2.07473 A3 1.80968 -0.00231 0.00070 -0.00017 0.00055 1.81023 A4 1.97076 -0.00025 -0.00004 0.00010 0.00009 1.97086 A5 1.76493 0.00172 -0.00017 0.00037 0.00017 1.76511 A6 1.48220 0.00234 -0.00059 0.00023 -0.00032 1.48187 A7 2.16341 -0.00667 0.00160 -0.00032 0.00128 2.16470 A8 2.07226 -0.00091 0.00112 -0.00014 0.00097 2.07323 A9 2.06666 0.00116 -0.00001 0.00019 0.00017 2.06682 A10 2.05546 0.00008 -0.00046 0.00059 0.00013 2.05559 A11 1.52690 0.00112 0.00257 0.00088 0.00348 1.53038 A12 1.80976 -0.00289 -0.00038 0.00017 -0.00021 1.80955 A13 2.01275 -0.00017 -0.00039 -0.00011 -0.00048 2.01227 A14 2.00981 -0.00044 0.00069 0.00053 0.00115 2.01097 A15 1.84409 0.00217 0.00048 0.00019 0.00065 1.84473 A16 1.62919 0.00204 0.00082 0.00041 0.00121 1.63041 A17 1.92893 0.00090 -0.00027 -0.00016 -0.00037 1.92856 A18 1.55136 -0.00068 -0.00123 -0.00044 -0.00166 1.54970 A19 2.28870 -0.00177 0.00013 -0.00044 -0.00041 2.28829 A20 1.18232 0.00137 -0.00098 -0.00010 -0.00107 1.18125 A21 1.84413 0.00068 0.00053 0.00010 0.00065 1.84477 A22 1.83750 -0.00011 -0.00043 -0.00021 -0.00067 1.83683 A23 0.80960 -0.00042 0.00001 0.00006 0.00007 0.80968 A24 2.32166 0.00034 0.00071 0.00014 0.00085 2.32252 A25 1.58274 -0.00010 -0.00021 0.00016 -0.00005 1.58269 A26 1.52945 -0.00070 -0.00052 -0.00059 -0.00110 1.52835 A27 1.55171 0.00014 -0.00093 -0.00081 -0.00168 1.55002 A28 2.28949 -0.00126 0.00002 -0.00026 -0.00027 2.28922 A29 2.01210 -0.00005 0.00033 -0.00034 0.00000 2.01210 A30 2.01119 0.00008 -0.00005 0.00026 0.00017 2.01136 A31 1.92764 0.00041 -0.00053 0.00042 -0.00009 1.92756 A32 1.52040 0.00049 0.00019 0.00058 0.00080 1.52120 A33 1.85621 -0.00029 0.00036 0.00003 0.00036 1.85657 A34 2.05527 -0.00002 0.00033 -0.00014 0.00015 2.05543 A35 2.06707 -0.00030 0.00028 -0.00007 0.00019 2.06726 A36 2.07331 0.00037 -0.00077 0.00041 -0.00038 2.07292 A37 1.80931 0.00031 -0.00007 0.00012 0.00001 1.80932 A38 1.76393 0.00080 0.00071 0.00033 0.00101 1.76493 A39 1.60237 0.00157 0.00030 -0.00001 0.00026 1.60263 A40 1.48067 0.00096 0.00063 0.00032 0.00093 1.48160 A41 2.16561 -0.00559 -0.00040 -0.00041 -0.00081 2.16480 A42 2.06877 0.00009 -0.00035 -0.00012 -0.00045 2.06832 A43 2.07476 0.00120 0.00014 0.00034 0.00038 2.07514 A44 1.97137 0.00055 -0.00006 -0.00019 -0.00022 1.97115 A45 1.26647 0.00367 -0.00020 0.00039 0.00021 1.26668 D1 -0.33944 0.00212 0.00241 0.00137 0.00378 -0.33566 D2 -3.03146 0.00130 0.00103 -0.00030 0.00073 -3.03073 D3 -2.84885 -0.00336 0.00453 0.00108 0.00559 -2.84325 D4 0.74233 -0.00418 0.00315 -0.00059 0.00254 0.74487 D5 1.59810 0.00306 0.00242 0.00163 0.00401 1.60211 D6 -1.09391 0.00223 0.00104 -0.00004 0.00095 -1.09295 D7 0.95096 -0.00125 -0.00043 0.00020 -0.00021 0.95076 D8 3.10225 -0.00070 -0.00055 0.00025 -0.00028 3.10196 D9 3.10325 -0.00055 -0.00087 0.00009 -0.00077 3.10248 D10 -1.02866 0.00000 -0.00099 0.00014 -0.00084 -1.02950 D11 -3.12367 0.00078 -0.00228 -0.00026 -0.00257 -3.12625 D12 -0.84449 0.00150 -0.00234 -0.00006 -0.00244 -0.84694 D13 1.13820 0.00080 -0.00150 -0.00018 -0.00169 1.13651 D14 1.58259 0.00058 -0.00130 0.00003 -0.00128 1.58131 D15 0.46317 0.00022 -0.00407 -0.00173 -0.00581 0.45736 D16 2.74235 0.00095 -0.00413 -0.00153 -0.00568 2.73667 D17 -1.55814 0.00024 -0.00329 -0.00165 -0.00493 -1.56307 D18 -1.11375 0.00002 -0.00309 -0.00143 -0.00452 -1.11827 D19 2.11127 -0.00003 -0.00141 -0.00044 -0.00183 2.10944 D20 -1.89273 0.00070 -0.00147 -0.00024 -0.00170 -1.89444 D21 0.08996 -0.00001 -0.00062 -0.00036 -0.00095 0.08901 D22 0.53435 -0.00023 -0.00042 -0.00014 -0.00054 0.53381 D23 -3.10048 -0.00157 0.00030 0.00073 0.00106 -3.09942 D24 1.12342 -0.00171 0.00017 -0.00011 0.00006 1.12348 D25 1.47843 0.00224 0.00077 0.00002 0.00084 1.47927 D26 -2.48581 0.00246 0.00067 0.00021 0.00087 -2.48494 D27 -0.61103 0.00119 -0.00122 -0.00090 -0.00225 -0.61328 D28 -0.96166 0.00003 0.00069 0.00046 0.00116 -0.96050 D29 -3.09867 -0.00019 0.00026 0.00091 0.00117 -3.09750 D30 3.01715 0.00035 0.00156 0.00021 0.00176 3.01891 D31 -1.18570 0.00086 0.00083 0.00083 0.00164 -1.18407 D32 -1.56132 -0.00040 0.00026 -0.00103 -0.00075 -1.56207 D33 1.13830 -0.00017 -0.00052 -0.00044 -0.00094 1.13736 D34 -1.58787 -0.00020 -0.00057 -0.00139 -0.00193 -1.58980 D35 1.11175 0.00003 -0.00136 -0.00080 -0.00212 1.10963 D36 0.45968 -0.00011 0.00027 -0.00141 -0.00115 0.45853 D37 -3.12389 0.00013 -0.00052 -0.00082 -0.00133 -3.12522 D38 2.73766 0.00054 -0.00025 -0.00086 -0.00111 2.73655 D39 -0.84591 0.00077 -0.00104 -0.00027 -0.00129 -0.84720 D40 -0.07111 0.00063 -0.00017 -0.00038 -0.00058 -0.07169 D41 -0.52162 0.00133 0.00004 -0.00044 -0.00040 -0.52202 D42 -2.00699 -0.00061 -0.00078 -0.00081 -0.00161 -2.00860 D43 1.76687 -0.00387 -0.00026 -0.00079 -0.00103 1.76585 D44 -1.09379 0.00105 0.00048 0.00002 0.00049 -1.09330 D45 -1.54429 0.00175 0.00069 -0.00005 0.00067 -1.54363 D46 -3.02967 -0.00019 -0.00013 -0.00041 -0.00054 -3.03021 D47 0.74420 -0.00346 0.00039 -0.00039 0.00004 0.74424 D48 1.60121 0.00118 -0.00001 0.00047 0.00045 1.60166 D49 1.15071 0.00188 0.00020 0.00041 0.00062 1.15133 D50 -0.33467 -0.00006 -0.00062 0.00004 -0.00058 -0.33525 D51 -2.84399 -0.00332 -0.00010 0.00006 -0.00001 -2.84399 D52 0.59240 -0.00068 -0.00009 0.00008 0.00018 0.59258 D53 -1.40812 0.00088 0.00003 0.00013 0.00015 -1.40797 D54 2.33250 -0.00204 0.00062 0.00014 0.00079 2.33329 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.008369 0.001800 NO RMS Displacement 0.001129 0.001200 YES Predicted change in Energy=-2.115591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072934 -0.274575 1.005653 2 6 0 0.268694 0.457715 -0.109224 3 1 0 -0.098712 0.224148 1.960620 4 1 0 0.253400 -1.295858 1.075591 5 1 0 0.193993 1.529851 -0.067571 6 6 0 0.168623 -0.171348 -1.398210 7 1 0 0.462951 0.443737 -2.236104 8 1 0 0.621088 -1.148534 -1.469367 9 6 0 -1.512334 -0.486221 -1.635014 10 6 0 -1.928726 -1.254304 -0.493533 11 1 0 -1.574329 -0.999112 -2.583837 12 1 0 -1.946499 0.498992 -1.710041 13 1 0 -1.850544 -2.325288 -0.554640 14 6 0 -1.894792 -0.657039 0.746667 15 1 0 -2.105873 -1.260584 1.614104 16 1 0 -2.243230 0.354621 0.845503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376920 0.000000 3 H 1.077660 2.115135 0.000000 4 H 1.074432 2.116375 1.793789 0.000000 5 H 2.116368 1.075542 2.429835 3.048768 0.000000 6 C 2.418173 1.437783 3.392584 2.718714 2.159936 7 H 3.363351 2.135778 4.239832 3.746655 2.440188 8 H 2.714995 2.134059 3.763932 2.575600 3.053063 9 C 3.014928 2.528065 3.928300 3.334773 3.071315 10 C 2.579029 2.812003 3.399653 2.688039 3.526882 11 H 3.957724 3.412153 4.932130 4.101228 3.981735 12 H 3.388753 2.733386 4.118691 3.977536 2.888267 13 H 3.130469 3.526283 3.986862 2.853763 4.390839 14 C 1.879500 2.579903 2.340102 2.265173 3.131852 15 H 2.339929 3.400144 2.520555 2.420208 3.987975 16 H 2.265330 2.689218 2.420633 3.001697 2.855683 6 7 8 9 10 6 C 0.000000 7 H 1.080289 0.000000 8 H 1.079204 1.774322 0.000000 9 C 1.726510 2.264483 2.239998 0.000000 10 C 2.527866 3.411747 2.732214 1.437468 0.000000 11 H 2.264683 2.520565 2.466623 1.080355 2.135437 12 H 2.240610 2.466829 3.060191 1.079246 2.134070 13 H 3.070521 3.980839 2.886251 2.159574 1.075571 14 C 3.015639 3.958230 3.388515 2.418235 1.376944 15 H 3.928587 4.932308 4.117847 3.392446 2.115077 16 H 3.335855 4.102153 3.977741 2.719226 2.116736 11 12 13 14 15 11 H 0.000000 12 H 1.773794 0.000000 13 H 2.439811 3.052985 0.000000 14 C 3.363327 2.715603 2.116226 0.000000 15 H 4.239530 3.764498 2.429451 1.077621 0.000000 16 H 3.747052 2.576762 3.049019 1.074539 1.794018 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200216 -0.904822 0.259891 2 6 0 0.010120 -1.385892 -0.238257 3 1 0 2.120168 -1.250322 -0.182455 4 1 0 1.285516 -0.724042 1.315565 5 1 0 -0.000464 -1.825992 -1.219578 6 6 0 -1.216546 -0.822297 0.256587 7 1 0 -2.119588 -1.246819 -0.157323 8 1 0 -1.289884 -0.752173 1.331010 9 6 0 -1.213634 0.826166 -0.256637 10 6 0 0.014601 1.385428 0.238317 11 1 0 -2.115244 1.254054 0.157099 12 1 0 -1.287837 0.757091 -1.331112 13 1 0 0.005408 1.824715 1.220048 14 6 0 1.203430 0.901341 -0.259999 15 1 0 2.124193 1.243581 0.183097 16 1 0 1.288618 0.720368 -1.315757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6101149 4.5162710 2.6309573 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.6060863990 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687468. SCF Done: E(RHF) = -231.613229086 A.U. after 10 cycles Convg = 0.4764D-08 -V/T = 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.040439613 0.008503713 0.005796917 2 6 -0.000145491 -0.000022356 -0.000095849 3 1 0.000035554 0.000000244 -0.000004937 4 1 -0.000059196 -0.000007715 0.000003077 5 1 0.000059123 0.000005197 0.000006364 6 6 0.009346822 0.001777631 0.001494627 7 1 0.000033969 0.000013307 -0.000004902 8 1 0.000082499 0.000056252 -0.000094873 9 6 -0.009461349 -0.001683710 -0.001431444 10 6 0.000007393 -0.000061171 0.000145622 11 1 0.000043233 -0.000043748 0.000024928 12 1 0.000009205 -0.000026318 -0.000016296 13 1 -0.000080858 0.000004934 -0.000009737 14 6 -0.040312058 -0.008442753 -0.005810102 15 1 -0.000062574 0.000008351 0.000007503 16 1 0.000064114 -0.000081859 -0.000010898 ------------------------------------------------------------------- Cartesian Forces: Max 0.040439613 RMS 0.008730513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019427509 RMS 0.002648207 Search for a local minimum. Step number 13 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 8 9 10 11 12 13 DE= -3.01D-06 DEPred=-2.12D-06 R= 1.42D+00 SS= 1.41D+00 RLast= 1.72D-02 DXNew= 2.6326D+00 5.1696D-02 Trust test= 1.42D+00 RLast= 1.72D-02 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00908 0.01458 0.02787 0.03132 0.03578 Eigenvalues --- 0.03664 0.04528 0.05331 0.05562 0.05902 Eigenvalues --- 0.06405 0.06636 0.07066 0.07218 0.07535 Eigenvalues --- 0.08285 0.09419 0.10126 0.10541 0.11144 Eigenvalues --- 0.11462 0.11969 0.13104 0.13530 0.14215 Eigenvalues --- 0.15080 0.26330 0.27785 0.28605 0.29374 Eigenvalues --- 0.34272 0.36534 0.36669 0.36927 0.36971 Eigenvalues --- 0.37156 0.38780 0.39553 0.40349 0.60830 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.72331330D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38193 -0.37833 -0.04373 0.06363 -0.02350 Iteration 1 RMS(Cart)= 0.00060840 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000218 Iteration 1 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60200 -0.00284 0.00014 0.00004 0.00018 2.60218 R2 2.03648 -0.00001 0.00001 -0.00001 0.00001 2.03649 R3 2.03038 -0.00212 0.00004 -0.00002 0.00002 2.03041 R4 3.55174 0.01943 0.00000 0.00000 0.00000 3.55174 R5 4.28085 0.00830 0.00029 -0.00044 -0.00016 4.28070 R6 2.03248 0.00000 -0.00001 -0.00002 -0.00002 2.03246 R7 2.71702 0.00078 -0.00033 0.00002 -0.00031 2.71671 R8 5.08189 0.00357 0.00060 -0.00109 -0.00049 5.08139 R9 4.28056 0.00754 0.00056 -0.00065 -0.00009 4.28047 R10 2.04145 -0.00118 -0.00010 0.00013 0.00003 2.04148 R11 2.03940 -0.00069 0.00010 -0.00010 0.00000 2.03940 R12 3.26263 0.00466 0.00000 0.00000 0.00000 3.26263 R13 4.23414 0.00181 -0.00003 -0.00004 -0.00008 4.23406 R14 4.27925 0.00166 -0.00030 0.00026 -0.00005 4.27921 R15 4.23298 0.00138 0.00028 -0.00025 0.00004 4.23302 R16 5.16314 0.00238 0.00159 0.00044 0.00203 5.16517 R17 2.71642 -0.00011 0.00008 0.00006 0.00015 2.71657 R18 2.04157 0.00000 -0.00004 0.00002 -0.00002 2.04156 R19 2.03948 -0.00084 -0.00003 -0.00004 -0.00007 2.03941 R20 2.03253 -0.00001 0.00003 -0.00005 -0.00002 2.03251 R21 2.60205 -0.00079 0.00003 -0.00003 0.00001 2.60205 R22 2.03641 0.00001 0.00002 0.00003 0.00005 2.03646 R23 2.03058 -0.00308 0.00003 -0.00018 -0.00014 2.03044 A1 2.06840 0.00085 -0.00039 0.00016 -0.00023 2.06816 A2 2.07473 0.00279 -0.00002 0.00021 0.00019 2.07492 A3 1.81023 -0.00233 0.00001 -0.00025 -0.00023 1.81000 A4 1.97086 -0.00028 0.00012 -0.00009 0.00002 1.97088 A5 1.76511 0.00171 0.00019 0.00017 0.00036 1.76547 A6 1.48187 0.00235 -0.00003 0.00029 0.00026 1.48214 A7 2.16470 -0.00671 0.00025 -0.00035 -0.00009 2.16461 A8 2.07323 -0.00097 0.00015 0.00002 0.00017 2.07340 A9 2.06682 0.00122 0.00012 0.00026 0.00038 2.06720 A10 2.05559 0.00008 0.00012 0.00002 0.00014 2.05572 A11 1.53038 0.00107 0.00098 0.00028 0.00126 1.53163 A12 1.80955 -0.00286 -0.00011 0.00017 0.00006 1.80961 A13 2.01227 -0.00013 -0.00016 -0.00006 -0.00021 2.01206 A14 2.01097 -0.00048 0.00045 0.00004 0.00049 2.01145 A15 1.84473 0.00213 0.00036 0.00001 0.00036 1.84510 A16 1.63041 0.00202 0.00056 0.00030 0.00086 1.63126 A17 1.92856 0.00091 -0.00059 0.00002 -0.00057 1.92799 A18 1.54970 -0.00068 -0.00039 -0.00016 -0.00055 1.54915 A19 2.28829 -0.00175 0.00004 -0.00018 -0.00015 2.28814 A20 1.18125 0.00138 -0.00062 -0.00011 -0.00073 1.18052 A21 1.84477 0.00065 0.00007 0.00007 0.00014 1.84492 A22 1.83683 -0.00009 -0.00015 -0.00014 -0.00029 1.83654 A23 0.80968 -0.00043 -0.00017 0.00001 -0.00016 0.80951 A24 2.32252 0.00031 0.00010 0.00004 0.00013 2.32265 A25 1.58269 -0.00009 0.00012 0.00015 0.00027 1.58296 A26 1.52835 -0.00069 -0.00027 -0.00026 -0.00054 1.52781 A27 1.55002 0.00019 -0.00063 -0.00040 -0.00104 1.54899 A28 2.28922 -0.00127 -0.00015 -0.00005 -0.00020 2.28902 A29 2.01210 -0.00004 -0.00010 -0.00010 -0.00021 2.01190 A30 2.01136 0.00007 0.00007 0.00010 0.00017 2.01153 A31 1.92756 0.00041 0.00011 0.00007 0.00017 1.92773 A32 1.52120 0.00049 0.00024 0.00055 0.00080 1.52199 A33 1.85657 -0.00028 0.00003 0.00005 0.00008 1.85665 A34 2.05543 -0.00004 0.00005 -0.00006 -0.00002 2.05541 A35 2.06726 -0.00027 0.00004 0.00016 0.00019 2.06746 A36 2.07292 0.00037 -0.00016 0.00011 -0.00005 2.07288 A37 1.80932 0.00031 0.00010 0.00000 0.00010 1.80942 A38 1.76493 0.00076 0.00038 0.00013 0.00051 1.76544 A39 1.60263 0.00157 0.00016 -0.00010 0.00006 1.60269 A40 1.48160 0.00092 0.00032 0.00019 0.00051 1.48211 A41 2.16480 -0.00554 0.00006 -0.00010 -0.00003 2.16476 A42 2.06832 0.00011 -0.00027 0.00013 -0.00014 2.06818 A43 2.07514 0.00117 0.00014 -0.00001 0.00014 2.07528 A44 1.97115 0.00055 -0.00025 -0.00009 -0.00033 1.97081 A45 1.26668 0.00364 -0.00021 0.00030 0.00008 1.26676 D1 -0.33566 0.00209 0.00120 0.00041 0.00160 -0.33406 D2 -3.03073 0.00128 0.00023 -0.00031 -0.00008 -3.03081 D3 -2.84325 -0.00341 0.00164 -0.00002 0.00163 -2.84163 D4 0.74487 -0.00422 0.00068 -0.00074 -0.00006 0.74481 D5 1.60211 0.00302 0.00126 0.00053 0.00178 1.60389 D6 -1.09295 0.00221 0.00029 -0.00019 0.00009 -1.09286 D7 0.95076 -0.00127 0.00001 0.00015 0.00017 0.95092 D8 3.10196 -0.00070 -0.00010 0.00035 0.00026 3.10222 D9 3.10248 -0.00054 -0.00033 0.00030 -0.00003 3.10245 D10 -1.02950 0.00003 -0.00044 0.00050 0.00006 -1.02944 D11 -3.12625 0.00079 -0.00051 0.00003 -0.00048 -3.12673 D12 -0.84694 0.00153 -0.00110 0.00004 -0.00107 -0.84800 D13 1.13651 0.00082 -0.00047 -0.00008 -0.00055 1.13596 D14 1.58131 0.00059 -0.00033 0.00006 -0.00027 1.58104 D15 0.45736 0.00027 -0.00147 -0.00069 -0.00216 0.45520 D16 2.73667 0.00101 -0.00206 -0.00067 -0.00274 2.73393 D17 -1.56307 0.00030 -0.00143 -0.00080 -0.00223 -1.56530 D18 -1.11827 0.00007 -0.00129 -0.00065 -0.00194 -1.12022 D19 2.10944 -0.00004 -0.00035 -0.00027 -0.00062 2.10882 D20 -1.89444 0.00071 -0.00095 -0.00025 -0.00120 -1.89564 D21 0.08901 0.00000 -0.00031 -0.00038 -0.00069 0.08833 D22 0.53381 -0.00023 -0.00018 -0.00023 -0.00040 0.53341 D23 -3.09942 -0.00154 0.00048 0.00031 0.00080 -3.09862 D24 1.12348 -0.00165 0.00012 0.00021 0.00033 1.12381 D25 1.47927 0.00217 0.00046 -0.00016 0.00029 1.47957 D26 -2.48494 0.00243 0.00007 -0.00019 -0.00012 -2.48507 D27 -0.61328 0.00121 -0.00109 -0.00052 -0.00162 -0.61490 D28 -0.96050 0.00007 0.00048 0.00055 0.00103 -0.95948 D29 -3.09750 -0.00016 0.00063 0.00071 0.00134 -3.09616 D30 3.01891 0.00031 0.00078 -0.00007 0.00071 3.01961 D31 -1.18407 0.00082 0.00069 0.00022 0.00091 -1.18315 D32 -1.56207 -0.00039 -0.00021 -0.00083 -0.00104 -1.56311 D33 1.13736 -0.00014 -0.00044 -0.00030 -0.00074 1.13663 D34 -1.58980 -0.00020 -0.00056 -0.00118 -0.00175 -1.59155 D35 1.10963 0.00005 -0.00079 -0.00065 -0.00144 1.10819 D36 0.45853 -0.00010 -0.00040 -0.00102 -0.00141 0.45711 D37 -3.12522 0.00015 -0.00062 -0.00049 -0.00111 -3.12633 D38 2.73655 0.00055 -0.00028 -0.00091 -0.00119 2.73536 D39 -0.84720 0.00080 -0.00051 -0.00038 -0.00089 -0.84808 D40 -0.07169 0.00061 -0.00037 -0.00031 -0.00068 -0.07237 D41 -0.52202 0.00131 -0.00032 -0.00037 -0.00069 -0.52271 D42 -2.00860 -0.00059 -0.00077 -0.00054 -0.00131 -2.00990 D43 1.76585 -0.00385 -0.00005 -0.00057 -0.00062 1.76523 D44 -1.09330 0.00102 0.00006 -0.00008 -0.00002 -1.09332 D45 -1.54363 0.00172 0.00011 -0.00014 -0.00002 -1.54365 D46 -3.03021 -0.00018 -0.00034 -0.00031 -0.00064 -3.03085 D47 0.74424 -0.00344 0.00038 -0.00034 0.00005 0.74428 D48 1.60166 0.00116 -0.00011 0.00041 0.00030 1.60196 D49 1.15133 0.00186 -0.00006 0.00035 0.00029 1.15162 D50 -0.33525 -0.00004 -0.00051 0.00019 -0.00033 -0.33557 D51 -2.84399 -0.00329 0.00020 0.00015 0.00036 -2.84363 D52 0.59258 -0.00066 0.00022 -0.00006 0.00017 0.59274 D53 -1.40797 0.00087 -0.00021 0.00019 -0.00003 -1.40800 D54 2.33329 -0.00205 0.00048 0.00008 0.00057 2.33386 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002988 0.001800 NO RMS Displacement 0.000608 0.001200 YES Predicted change in Energy=-4.391692D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072920 -0.274757 1.005855 2 6 0 0.268590 0.457593 -0.109135 3 1 0 -0.098314 0.224126 1.960753 4 1 0 0.253185 -1.296124 1.075844 5 1 0 0.195574 1.529817 -0.067085 6 6 0 0.168379 -0.170880 -1.398215 7 1 0 0.462298 0.444853 -2.235799 8 1 0 0.621518 -1.147663 -1.470582 9 6 0 -1.512396 -0.486603 -1.635180 10 6 0 -1.928893 -1.254317 -0.493391 11 1 0 -1.573641 -1.000282 -2.583616 12 1 0 -1.946900 0.498357 -1.711058 13 1 0 -1.851217 -2.325336 -0.554326 14 6 0 -1.894821 -0.656936 0.746755 15 1 0 -2.106623 -1.260359 1.614135 16 1 0 -2.243044 0.354713 0.845642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377015 0.000000 3 H 1.077663 2.115080 0.000000 4 H 1.074445 2.116585 1.793815 0.000000 5 H 2.116548 1.075530 2.429676 3.048860 0.000000 6 C 2.418382 1.437619 3.392613 2.719253 2.159865 7 H 3.363424 2.135505 4.239581 3.747227 2.439592 8 H 2.716054 2.134230 3.764840 2.577206 3.052889 9 C 3.015301 2.528286 3.928803 3.335004 3.072789 10 C 2.579129 2.811977 3.399945 2.688068 3.527959 11 H 3.957632 3.412077 4.932246 4.100788 3.983020 12 H 3.389856 2.734266 4.120032 3.978361 2.890804 13 H 3.130715 3.526538 3.987235 2.853987 4.391920 14 C 1.879500 2.579743 2.340406 2.265125 3.132727 15 H 2.340377 3.400391 2.521338 2.420688 3.988947 16 H 2.265246 2.688957 2.420825 3.001569 2.856711 6 7 8 9 10 6 C 0.000000 7 H 1.080307 0.000000 8 H 1.079202 1.773983 0.000000 9 C 1.726511 2.264459 2.240018 0.000000 10 C 2.528061 3.411885 2.733289 1.437545 0.000000 11 H 2.264446 2.520802 2.465621 1.080346 2.135364 12 H 2.240570 2.466263 3.060062 1.079211 2.134222 13 H 3.071253 3.981665 2.888054 2.159626 1.075560 14 C 3.015617 3.957977 3.389595 2.418445 1.376947 15 H 3.928976 4.932454 4.119579 3.392617 2.115015 16 H 3.335582 4.101498 3.978409 2.719584 2.116761 11 12 13 14 15 11 H 0.000000 12 H 1.773865 0.000000 13 H 2.439433 3.052937 0.000000 14 C 3.363393 2.716295 2.116192 0.000000 15 H 4.239437 3.765037 2.429327 1.077649 0.000000 16 H 3.747522 2.577799 3.048951 1.074464 1.793781 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200879 -0.904162 0.260104 2 6 0 0.010922 -1.385829 -0.238060 3 1 0 2.120871 -1.249602 -0.182213 4 1 0 1.286210 -0.723014 1.315726 5 1 0 0.000705 -1.827588 -1.218626 6 6 0 -1.216137 -0.822996 0.256199 7 1 0 -2.118643 -1.248031 -0.158397 8 1 0 -1.290774 -0.753423 1.330567 9 6 0 -1.214274 0.825684 -0.256332 10 6 0 0.013977 1.385530 0.238149 11 1 0 -2.115766 1.252776 0.158457 12 1 0 -1.289268 0.757011 -1.330742 13 1 0 0.004826 1.825331 1.219638 14 6 0 1.202968 0.901879 -0.260214 15 1 0 2.123596 1.245237 0.182365 16 1 0 1.288232 0.720670 -1.315850 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6097030 4.5160412 2.6305213 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.5976994826 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687468. SCF Done: E(RHF) = -231.613229792 A.U. after 10 cycles Convg = 0.4472D-08 -V/T = 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.040407717 0.008525163 0.005707727 2 6 -0.000051320 -0.000030997 0.000054808 3 1 0.000034515 -0.000011333 0.000001812 4 1 -0.000068550 0.000004338 -0.000008207 5 1 -0.000016055 -0.000001588 0.000011971 6 6 0.009388534 0.001754217 0.001352709 7 1 0.000022754 0.000031256 0.000000802 8 1 0.000044765 0.000024220 -0.000031792 9 6 -0.009441167 -0.001752565 -0.001362171 10 6 0.000032541 -0.000036019 0.000078392 11 1 0.000007774 -0.000025687 0.000010914 12 1 0.000004810 -0.000008114 -0.000010553 13 1 -0.000066243 -0.000000102 -0.000009230 14 6 -0.040335980 -0.008453271 -0.005770692 15 1 -0.000013294 0.000003816 0.000001719 16 1 0.000049199 -0.000023334 -0.000028209 ------------------------------------------------------------------- Cartesian Forces: Max 0.040407717 RMS 0.008728474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019407363 RMS 0.002645725 Search for a local minimum. Step number 14 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 8 9 10 11 12 13 14 DE= -7.06D-07 DEPred=-4.39D-07 R= 1.61D+00 Trust test= 1.61D+00 RLast= 8.36D-03 DXMaxT set to 1.57D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00757 0.01354 0.02660 0.02864 0.03561 Eigenvalues --- 0.03874 0.04528 0.05166 0.05452 0.05661 Eigenvalues --- 0.06533 0.06553 0.07035 0.07138 0.07603 Eigenvalues --- 0.08215 0.09436 0.10147 0.10292 0.11128 Eigenvalues --- 0.11490 0.11902 0.13092 0.13479 0.14314 Eigenvalues --- 0.15074 0.26324 0.27754 0.28690 0.29261 Eigenvalues --- 0.34124 0.36524 0.36676 0.36885 0.36970 Eigenvalues --- 0.37162 0.38114 0.40244 0.40802 0.59917 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.70834615D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.80948 -0.86048 -0.05106 0.11859 -0.01654 Iteration 1 RMS(Cart)= 0.00054646 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000139 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60218 -0.00290 0.00005 -0.00020 -0.00015 2.60203 R2 2.03649 0.00000 -0.00002 0.00001 -0.00001 2.03648 R3 2.03041 -0.00212 0.00002 -0.00008 -0.00006 2.03035 R4 3.55174 0.01941 0.00000 0.00000 0.00000 3.55174 R5 4.28070 0.00831 0.00009 -0.00031 -0.00022 4.28048 R6 2.03246 0.00000 0.00001 -0.00003 -0.00002 2.03244 R7 2.71671 0.00086 -0.00024 0.00013 -0.00011 2.71660 R8 5.08139 0.00356 -0.00043 -0.00084 -0.00127 5.08012 R9 4.28047 0.00753 -0.00062 -0.00016 -0.00079 4.27968 R10 2.04148 -0.00119 0.00005 0.00001 0.00006 2.04154 R11 2.03940 -0.00069 -0.00004 0.00004 0.00000 2.03940 R12 3.26263 0.00466 0.00000 0.00000 0.00000 3.26264 R13 4.23406 0.00181 -0.00020 0.00013 -0.00006 4.23400 R14 4.27921 0.00167 0.00014 0.00020 0.00034 4.27954 R15 4.23302 0.00138 0.00007 -0.00010 -0.00003 4.23299 R16 5.16517 0.00235 0.00132 0.00030 0.00162 5.16679 R17 2.71657 -0.00015 0.00016 -0.00001 0.00015 2.71672 R18 2.04156 0.00000 -0.00001 0.00001 0.00000 2.04156 R19 2.03941 -0.00083 -0.00007 0.00003 -0.00004 2.03938 R20 2.03251 0.00000 -0.00002 0.00000 -0.00002 2.03249 R21 2.60205 -0.00078 -0.00004 -0.00004 -0.00008 2.60197 R22 2.03646 0.00000 0.00004 -0.00001 0.00003 2.03649 R23 2.03044 -0.00303 -0.00013 0.00003 -0.00010 2.03034 A1 2.06816 0.00085 -0.00012 0.00008 -0.00004 2.06812 A2 2.07492 0.00279 0.00030 -0.00004 0.00026 2.07518 A3 1.81000 -0.00231 -0.00027 -0.00002 -0.00029 1.80971 A4 1.97088 -0.00028 0.00001 0.00000 0.00001 1.97089 A5 1.76547 0.00170 0.00032 0.00004 0.00037 1.76583 A6 1.48214 0.00234 0.00031 0.00020 0.00051 1.48264 A7 2.16461 -0.00669 -0.00043 0.00002 -0.00040 2.16421 A8 2.07340 -0.00098 -0.00003 0.00003 0.00000 2.07340 A9 2.06720 0.00120 0.00024 0.00000 0.00024 2.06744 A10 2.05572 0.00009 0.00017 -0.00001 0.00016 2.05588 A11 1.53163 0.00104 0.00049 -0.00008 0.00041 1.53205 A12 1.80961 -0.00286 0.00007 -0.00003 0.00004 1.80965 A13 2.01206 -0.00013 -0.00020 -0.00010 -0.00029 2.01176 A14 2.01145 -0.00050 0.00032 -0.00009 0.00023 2.01168 A15 1.84510 0.00211 0.00021 0.00007 0.00028 1.84538 A16 1.63126 0.00200 0.00052 0.00021 0.00073 1.63199 A17 1.92799 0.00094 -0.00041 0.00009 -0.00031 1.92767 A18 1.54915 -0.00068 -0.00029 0.00000 -0.00028 1.54887 A19 2.28814 -0.00174 -0.00003 -0.00012 -0.00015 2.28799 A20 1.18052 0.00138 -0.00049 -0.00004 -0.00053 1.17999 A21 1.84492 0.00066 0.00004 0.00012 0.00016 1.84507 A22 1.83654 -0.00009 -0.00013 -0.00001 -0.00014 1.83640 A23 0.80951 -0.00042 -0.00014 0.00003 -0.00011 0.80940 A24 2.32265 0.00032 0.00001 0.00007 0.00008 2.32273 A25 1.58296 -0.00009 0.00028 0.00013 0.00042 1.58338 A26 1.52781 -0.00069 -0.00042 -0.00003 -0.00045 1.52736 A27 1.54899 0.00020 -0.00064 -0.00010 -0.00074 1.54825 A28 2.28902 -0.00127 -0.00024 0.00009 -0.00015 2.28887 A29 2.01190 -0.00004 -0.00021 -0.00002 -0.00024 2.01166 A30 2.01153 0.00007 0.00017 -0.00007 0.00010 2.01162 A31 1.92773 0.00040 0.00020 -0.00005 0.00015 1.92788 A32 1.52199 0.00048 0.00050 0.00050 0.00099 1.52298 A33 1.85665 -0.00029 0.00001 -0.00006 -0.00005 1.85660 A34 2.05541 -0.00004 -0.00008 0.00013 0.00004 2.05545 A35 2.06746 -0.00027 0.00007 -0.00003 0.00004 2.06750 A36 2.07288 0.00037 0.00011 0.00005 0.00016 2.07304 A37 1.80942 0.00030 0.00008 0.00000 0.00008 1.80949 A38 1.76544 0.00076 0.00022 0.00004 0.00025 1.76570 A39 1.60269 0.00157 -0.00004 -0.00015 -0.00019 1.60251 A40 1.48211 0.00091 0.00020 0.00019 0.00039 1.48250 A41 2.16476 -0.00554 0.00020 -0.00016 0.00005 2.16481 A42 2.06818 0.00011 -0.00011 0.00005 -0.00006 2.06812 A43 2.07528 0.00117 0.00013 -0.00006 0.00007 2.07535 A44 1.97081 0.00056 -0.00026 0.00011 -0.00016 1.97066 A45 1.26676 0.00363 -0.00003 0.00030 0.00027 1.26703 D1 -0.33406 0.00207 0.00069 -0.00011 0.00057 -0.33349 D2 -3.03081 0.00128 -0.00027 -0.00015 -0.00042 -3.03123 D3 -2.84163 -0.00343 0.00035 -0.00016 0.00018 -2.84144 D4 0.74481 -0.00421 -0.00061 -0.00020 -0.00081 0.74400 D5 1.60389 0.00299 0.00085 -0.00004 0.00081 1.60470 D6 -1.09286 0.00221 -0.00011 -0.00008 -0.00018 -1.09304 D7 0.95092 -0.00126 0.00026 0.00026 0.00052 0.95144 D8 3.10222 -0.00070 0.00026 0.00033 0.00059 3.10282 D9 3.10245 -0.00052 0.00016 0.00036 0.00051 3.10297 D10 -1.02944 0.00003 0.00016 0.00043 0.00059 -1.02885 D11 -3.12673 0.00077 -0.00008 -0.00003 -0.00011 -3.12684 D12 -0.84800 0.00154 -0.00057 -0.00008 -0.00065 -0.84865 D13 1.13596 0.00081 -0.00020 -0.00018 -0.00038 1.13558 D14 1.58104 0.00058 0.00000 -0.00012 -0.00012 1.58092 D15 0.45520 0.00027 -0.00098 -0.00008 -0.00105 0.45414 D16 2.73393 0.00104 -0.00146 -0.00013 -0.00159 2.73233 D17 -1.56530 0.00031 -0.00109 -0.00023 -0.00132 -1.56662 D18 -1.12022 0.00008 -0.00089 -0.00018 -0.00106 -1.12128 D19 2.10882 -0.00006 -0.00031 -0.00019 -0.00051 2.10831 D20 -1.89564 0.00071 -0.00080 -0.00024 -0.00104 -1.89668 D21 0.08833 -0.00002 -0.00043 -0.00034 -0.00077 0.08755 D22 0.53341 -0.00025 -0.00023 -0.00029 -0.00052 0.53289 D23 -3.09862 -0.00154 0.00053 0.00017 0.00071 -3.09792 D24 1.12381 -0.00165 0.00022 0.00021 0.00043 1.12424 D25 1.47957 0.00216 0.00017 -0.00002 0.00015 1.47972 D26 -2.48507 0.00242 -0.00023 -0.00015 -0.00038 -2.48544 D27 -0.61490 0.00124 -0.00109 -0.00013 -0.00122 -0.61612 D28 -0.95948 0.00007 0.00065 0.00032 0.00097 -0.95850 D29 -3.09616 -0.00017 0.00094 0.00030 0.00124 -3.09492 D30 3.01961 0.00030 0.00036 -0.00007 0.00029 3.01991 D31 -1.18315 0.00081 0.00063 0.00013 0.00076 -1.18239 D32 -1.56311 -0.00038 -0.00072 -0.00059 -0.00131 -1.56442 D33 1.13663 -0.00014 -0.00047 -0.00021 -0.00068 1.13595 D34 -1.59155 -0.00020 -0.00119 -0.00080 -0.00198 -1.59353 D35 1.10819 0.00005 -0.00093 -0.00042 -0.00135 1.10684 D36 0.45711 -0.00007 -0.00097 -0.00054 -0.00151 0.45561 D37 -3.12633 0.00017 -0.00071 -0.00016 -0.00088 -3.12721 D38 2.73536 0.00056 -0.00071 -0.00072 -0.00143 2.73394 D39 -0.84808 0.00081 -0.00046 -0.00034 -0.00080 -0.84888 D40 -0.07237 0.00063 -0.00054 -0.00021 -0.00075 -0.07312 D41 -0.52271 0.00132 -0.00061 -0.00014 -0.00075 -0.52346 D42 -2.00990 -0.00056 -0.00081 -0.00027 -0.00109 -2.01099 D43 1.76523 -0.00384 -0.00032 -0.00048 -0.00079 1.76443 D44 -1.09332 0.00102 -0.00011 -0.00003 -0.00014 -1.09346 D45 -1.54365 0.00172 -0.00018 0.00004 -0.00014 -1.54379 D46 -3.03085 -0.00017 -0.00038 -0.00010 -0.00048 -3.03132 D47 0.74428 -0.00344 0.00012 -0.00030 -0.00018 0.74410 D48 1.60196 0.00117 0.00010 0.00037 0.00046 1.60242 D49 1.15162 0.00187 0.00003 0.00044 0.00046 1.15208 D50 -0.33557 -0.00002 -0.00017 0.00030 0.00013 -0.33545 D51 -2.84363 -0.00329 0.00032 0.00010 0.00042 -2.84321 D52 0.59274 -0.00069 0.00015 -0.00037 -0.00022 0.59252 D53 -1.40800 0.00086 -0.00011 0.00005 -0.00006 -1.40805 D54 2.33386 -0.00207 0.00032 -0.00012 0.00019 2.33406 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002237 0.001800 NO RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-3.283277D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072779 -0.274933 1.005915 2 6 0 0.268449 0.457570 -0.108964 3 1 0 -0.097672 0.223755 1.960921 4 1 0 0.252672 -1.296496 1.075604 5 1 0 0.196211 1.529819 -0.066447 6 6 0 0.168201 -0.170418 -1.398213 7 1 0 0.461937 0.445951 -2.235431 8 1 0 0.621936 -1.146864 -1.471391 9 6 0 -1.512391 -0.487028 -1.635302 10 6 0 -1.928973 -1.254383 -0.493203 11 1 0 -1.573059 -1.001465 -2.583363 12 1 0 -1.947268 0.497686 -1.711943 13 1 0 -1.852047 -2.325453 -0.554007 14 6 0 -1.894755 -0.656716 0.746751 15 1 0 -2.107066 -1.259844 1.614230 16 1 0 -2.242622 0.355020 0.845439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376936 0.000000 3 H 1.077657 2.114979 0.000000 4 H 1.074414 2.116648 1.793791 0.000000 5 H 2.116470 1.075520 2.429484 3.048856 0.000000 6 C 2.418435 1.437561 3.392616 2.719368 2.159905 7 H 3.363320 2.135284 4.239328 3.747382 2.439236 8 H 2.716604 2.134331 3.765261 2.577970 3.052825 9 C 3.015543 2.528511 3.929308 3.334622 3.073809 10 C 2.579173 2.811954 3.400188 2.687472 3.528499 11 H 3.957475 3.412123 4.932388 4.099802 3.984041 12 H 3.390782 2.735060 4.121405 3.978599 2.892656 13 H 3.131099 3.527008 3.987625 2.853809 4.392744 14 C 1.879500 2.579405 2.340715 2.264709 3.132789 15 H 2.340602 3.400291 2.521691 2.420708 3.988982 16 H 2.265130 2.688285 2.421228 3.001162 2.856501 6 7 8 9 10 6 C 0.000000 7 H 1.080336 0.000000 8 H 1.079202 1.773815 0.000000 9 C 1.726512 2.264637 2.240001 0.000000 10 C 2.528273 3.412176 2.734145 1.437625 0.000000 11 H 2.264334 2.521365 2.464879 1.080345 2.135278 12 H 2.240536 2.465966 3.059938 1.079191 2.134340 13 H 3.072176 3.982762 2.889855 2.159716 1.075549 14 C 3.015485 3.957687 3.390300 2.418507 1.376903 15 H 3.929186 4.932485 4.120834 3.392690 2.114952 16 H 3.334986 4.100570 3.978574 2.719625 2.116723 11 12 13 14 15 11 H 0.000000 12 H 1.773939 0.000000 13 H 2.439071 3.052867 0.000000 14 C 3.363332 2.716722 2.116242 0.000000 15 H 4.239305 3.765352 2.429364 1.077664 0.000000 16 H 3.747673 2.578331 3.048923 1.074412 1.793656 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201848 -0.902938 0.260409 2 6 0 0.012522 -1.385748 -0.237941 3 1 0 2.122245 -1.247826 -0.181482 4 1 0 1.286813 -0.720877 1.315871 5 1 0 0.003105 -1.828385 -1.218107 6 6 0 -1.215304 -0.824314 0.255837 7 1 0 -2.117025 -1.250529 -0.159333 8 1 0 -1.290888 -0.755262 1.330173 9 6 0 -1.215275 0.824581 -0.256012 10 6 0 0.012697 1.385631 0.238024 11 1 0 -2.116865 1.250572 0.159695 12 1 0 -1.290916 0.756256 -1.330379 13 1 0 0.003338 1.826194 1.219158 14 6 0 1.201958 0.902935 -0.260499 15 1 0 2.122383 1.247600 0.181522 16 1 0 1.287139 0.721374 -1.316027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6096995 4.5158959 2.6303210 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.5956749457 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687468. SCF Done: E(RHF) = -231.613230262 A.U. after 10 cycles Convg = 0.6693D-08 -V/T = 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.040381773 0.008480805 0.005726071 2 6 0.000026730 -0.000010556 0.000076629 3 1 0.000013963 -0.000013030 0.000006932 4 1 -0.000023058 0.000003675 -0.000008242 5 1 -0.000042754 -0.000000958 0.000002069 6 6 0.009400676 0.001754125 0.001271754 7 1 -0.000005275 0.000022770 -0.000000020 8 1 0.000028616 0.000010379 0.000005300 9 6 -0.009397624 -0.001793782 -0.001330467 10 6 0.000032116 -0.000003692 0.000012988 11 1 -0.000016457 -0.000002133 -0.000001501 12 1 0.000001601 0.000002847 -0.000008986 13 1 -0.000039147 -0.000000588 0.000003488 14 6 -0.040407780 -0.008463364 -0.005725184 15 1 0.000011951 0.000002473 0.000001000 16 1 0.000034669 0.000011029 -0.000031830 ------------------------------------------------------------------- Cartesian Forces: Max 0.040407780 RMS 0.008730909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019398224 RMS 0.002644489 Search for a local minimum. Step number 15 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 8 9 10 11 12 13 14 15 DE= -4.70D-07 DEPred=-3.28D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 6.73D-03 DXMaxT set to 1.57D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00646 0.01221 0.02106 0.02811 0.03448 Eigenvalues --- 0.03720 0.04500 0.05171 0.05412 0.05686 Eigenvalues --- 0.06502 0.06695 0.07065 0.07183 0.07920 Eigenvalues --- 0.08156 0.09390 0.10131 0.10427 0.11107 Eigenvalues --- 0.11713 0.11799 0.12918 0.13626 0.14304 Eigenvalues --- 0.15099 0.26348 0.27734 0.28747 0.29340 Eigenvalues --- 0.34050 0.36521 0.36683 0.36929 0.36966 Eigenvalues --- 0.37182 0.38220 0.40441 0.40864 0.60742 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.70121743D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.97184 -1.31515 0.24370 0.16186 -0.06225 Iteration 1 RMS(Cart)= 0.00042075 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000133 Iteration 1 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60203 -0.00287 -0.00020 0.00007 -0.00013 2.60191 R2 2.03648 0.00000 0.00000 -0.00001 -0.00001 2.03647 R3 2.03035 -0.00211 -0.00009 0.00004 -0.00005 2.03030 R4 3.55174 0.01940 0.00000 0.00000 0.00000 3.55174 R5 4.28048 0.00832 -0.00012 -0.00004 -0.00017 4.28030 R6 2.03244 0.00000 -0.00003 0.00003 0.00001 2.03245 R7 2.71660 0.00090 0.00007 0.00006 0.00014 2.71673 R8 5.08012 0.00357 -0.00096 -0.00033 -0.00129 5.07883 R9 4.27968 0.00755 -0.00077 0.00024 -0.00054 4.27914 R10 2.04154 -0.00119 0.00006 -0.00002 0.00004 2.04158 R11 2.03940 -0.00069 -0.00002 0.00001 0.00000 2.03939 R12 3.26264 0.00466 0.00000 0.00000 0.00000 3.26264 R13 4.23400 0.00181 -0.00011 0.00008 -0.00003 4.23397 R14 4.27954 0.00166 0.00027 -0.00003 0.00023 4.27978 R15 4.23299 0.00138 -0.00006 0.00009 0.00003 4.23302 R16 5.16679 0.00234 0.00076 0.00038 0.00114 5.16792 R17 2.71672 -0.00017 0.00005 0.00005 0.00010 2.71681 R18 2.04156 0.00000 0.00001 0.00000 0.00001 2.04157 R19 2.03938 -0.00082 -0.00001 0.00001 0.00000 2.03937 R20 2.03249 0.00000 -0.00002 0.00000 -0.00002 2.03248 R21 2.60197 -0.00075 -0.00007 0.00000 -0.00007 2.60190 R22 2.03649 0.00000 0.00001 -0.00001 -0.00001 2.03648 R23 2.03034 -0.00301 -0.00005 0.00000 -0.00004 2.03030 A1 2.06812 0.00086 0.00012 0.00000 0.00012 2.06824 A2 2.07518 0.00277 0.00015 0.00000 0.00014 2.07532 A3 1.80971 -0.00231 -0.00017 -0.00004 -0.00020 1.80950 A4 1.97089 -0.00028 -0.00003 -0.00001 -0.00004 1.97085 A5 1.76583 0.00168 0.00019 -0.00005 0.00014 1.76597 A6 1.48264 0.00233 0.00040 0.00004 0.00043 1.48307 A7 2.16421 -0.00667 -0.00038 0.00014 -0.00023 2.16398 A8 2.07340 -0.00097 -0.00006 0.00003 -0.00003 2.07337 A9 2.06744 0.00120 0.00014 -0.00004 0.00009 2.06753 A10 2.05588 0.00008 0.00004 -0.00007 -0.00003 2.05585 A11 1.53205 0.00104 -0.00009 -0.00020 -0.00029 1.53175 A12 1.80965 -0.00286 0.00004 -0.00004 0.00001 1.80967 A13 2.01176 -0.00012 -0.00017 0.00001 -0.00015 2.01161 A14 2.01168 -0.00051 -0.00003 -0.00006 -0.00008 2.01160 A15 1.84538 0.00211 0.00007 0.00006 0.00013 1.84551 A16 1.63199 0.00200 0.00034 0.00012 0.00045 1.63244 A17 1.92767 0.00095 0.00004 -0.00004 0.00000 1.92768 A18 1.54887 -0.00068 -0.00016 -0.00004 -0.00020 1.54867 A19 2.28799 -0.00173 -0.00007 0.00003 -0.00004 2.28795 A20 1.17999 0.00138 -0.00021 -0.00011 -0.00032 1.17966 A21 1.84507 0.00066 0.00013 0.00005 0.00018 1.84525 A22 1.83640 -0.00008 -0.00004 0.00008 0.00004 1.83644 A23 0.80940 -0.00042 0.00000 -0.00002 -0.00002 0.80938 A24 2.32273 0.00032 0.00007 0.00005 0.00012 2.32284 A25 1.58338 -0.00009 0.00027 0.00010 0.00038 1.58375 A26 1.52736 -0.00069 -0.00032 0.00000 -0.00031 1.52705 A27 1.54825 0.00021 -0.00028 0.00005 -0.00024 1.54801 A28 2.28887 -0.00127 -0.00012 0.00002 -0.00010 2.28877 A29 2.01166 -0.00002 -0.00011 0.00000 -0.00010 2.01156 A30 2.01162 0.00007 0.00005 -0.00008 -0.00003 2.01159 A31 1.92788 0.00038 0.00004 -0.00006 -0.00003 1.92785 A32 1.52298 0.00048 0.00061 0.00026 0.00087 1.52386 A33 1.85660 -0.00028 -0.00003 -0.00002 -0.00005 1.85654 A34 2.05545 -0.00004 0.00003 0.00009 0.00013 2.05558 A35 2.06750 -0.00026 0.00002 -0.00001 0.00002 2.06752 A36 2.07304 0.00036 0.00013 -0.00002 0.00011 2.07314 A37 1.80949 0.00030 -0.00002 -0.00003 -0.00005 1.80945 A38 1.76570 0.00075 -0.00002 -0.00001 -0.00002 1.76567 A39 1.60251 0.00156 -0.00024 -0.00010 -0.00034 1.60217 A40 1.48250 0.00091 0.00011 0.00009 0.00020 1.48270 A41 2.16481 -0.00554 0.00008 -0.00004 0.00005 2.16486 A42 2.06812 0.00011 0.00006 0.00003 0.00009 2.06821 A43 2.07535 0.00117 -0.00003 -0.00003 -0.00006 2.07529 A44 1.97066 0.00057 0.00002 0.00004 0.00006 1.97072 A45 1.26703 0.00363 0.00022 0.00014 0.00036 1.26738 D1 -0.33349 0.00206 -0.00011 -0.00020 -0.00031 -0.33380 D2 -3.03123 0.00129 -0.00038 0.00001 -0.00038 -3.03161 D3 -2.84144 -0.00343 -0.00050 -0.00017 -0.00067 -2.84211 D4 0.74400 -0.00420 -0.00077 0.00003 -0.00074 0.74327 D5 1.60470 0.00298 0.00007 -0.00029 -0.00022 1.60447 D6 -1.09304 0.00221 -0.00021 -0.00008 -0.00029 -1.09334 D7 0.95144 -0.00126 0.00039 0.00021 0.00060 0.95205 D8 3.10282 -0.00070 0.00044 0.00023 0.00067 3.10349 D9 3.10297 -0.00052 0.00054 0.00017 0.00071 3.10368 D10 -1.02885 0.00004 0.00059 0.00019 0.00078 -1.02807 D11 -3.12684 0.00077 -0.00006 -0.00006 -0.00013 -3.12697 D12 -0.84865 0.00154 -0.00020 -0.00017 -0.00037 -0.84902 D13 1.13558 0.00081 -0.00020 -0.00009 -0.00030 1.13528 D14 1.58092 0.00058 -0.00004 -0.00007 -0.00011 1.58081 D15 0.45414 0.00028 -0.00031 0.00011 -0.00019 0.45395 D16 2.73233 0.00105 -0.00044 0.00001 -0.00043 2.73190 D17 -1.56662 0.00032 -0.00045 0.00008 -0.00036 -1.56699 D18 -1.12128 0.00009 -0.00028 0.00010 -0.00018 -1.12146 D19 2.10831 -0.00006 -0.00038 -0.00016 -0.00054 2.10778 D20 -1.89668 0.00071 -0.00052 -0.00026 -0.00078 -1.89746 D21 0.08755 -0.00002 -0.00052 -0.00019 -0.00071 0.08684 D22 0.53289 -0.00025 -0.00036 -0.00016 -0.00052 0.53237 D23 -3.09792 -0.00155 0.00037 0.00001 0.00038 -3.09753 D24 1.12424 -0.00165 0.00035 0.00013 0.00049 1.12473 D25 1.47972 0.00216 -0.00004 0.00005 0.00001 1.47972 D26 -2.48544 0.00243 -0.00027 -0.00002 -0.00030 -2.48574 D27 -0.61612 0.00125 -0.00050 -0.00010 -0.00061 -0.61673 D28 -0.95850 0.00007 0.00059 0.00018 0.00077 -0.95773 D29 -3.09492 -0.00019 0.00067 0.00011 0.00078 -3.09414 D30 3.01991 0.00029 -0.00001 0.00002 0.00001 3.01991 D31 -1.18239 0.00079 0.00031 0.00007 0.00038 -1.18201 D32 -1.56442 -0.00038 -0.00080 -0.00025 -0.00105 -1.56547 D33 1.13595 -0.00013 -0.00033 -0.00010 -0.00043 1.13552 D34 -1.59353 -0.00019 -0.00123 -0.00034 -0.00157 -1.59510 D35 1.10684 0.00005 -0.00075 -0.00019 -0.00094 1.10589 D36 0.45561 -0.00005 -0.00082 -0.00012 -0.00094 0.45467 D37 -3.12721 0.00019 -0.00035 0.00004 -0.00032 -3.12752 D38 2.73394 0.00057 -0.00083 -0.00029 -0.00112 2.73281 D39 -0.84888 0.00081 -0.00036 -0.00014 -0.00050 -0.84938 D40 -0.07312 0.00063 -0.00044 -0.00020 -0.00063 -0.07376 D41 -0.52346 0.00133 -0.00043 -0.00013 -0.00057 -0.52403 D42 -2.01099 -0.00055 -0.00043 -0.00018 -0.00061 -2.01160 D43 1.76443 -0.00383 -0.00053 -0.00027 -0.00079 1.76364 D44 -1.09346 0.00102 -0.00013 -0.00009 -0.00022 -1.09368 D45 -1.54379 0.00172 -0.00012 -0.00003 -0.00016 -1.54395 D46 -3.03132 -0.00016 -0.00013 -0.00007 -0.00020 -3.03152 D47 0.74410 -0.00344 -0.00022 -0.00016 -0.00038 0.74372 D48 1.60242 0.00116 0.00033 0.00009 0.00041 1.60283 D49 1.15208 0.00187 0.00033 0.00015 0.00048 1.15256 D50 -0.33545 -0.00001 0.00033 0.00011 0.00044 -0.33501 D51 -2.84321 -0.00330 0.00023 0.00002 0.00026 -2.84295 D52 0.59252 -0.00069 -0.00031 -0.00017 -0.00047 0.59205 D53 -1.40805 0.00087 0.00001 0.00004 0.00005 -1.40801 D54 2.33406 -0.00207 -0.00010 -0.00004 -0.00014 2.33392 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001522 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-2.501840D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3769 -DE/DX = -0.0029 ! ! R2 R(1,3) 1.0777 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0744 -DE/DX = -0.0021 ! ! R4 R(1,14) 1.8795 -DE/DX = 0.0194 ! ! R5 R(1,16) 2.2651 -DE/DX = 0.0083 ! ! R6 R(2,5) 1.0755 -DE/DX = 0.0 ! ! R7 R(2,6) 1.4376 -DE/DX = 0.0009 ! ! R8 R(2,16) 2.6883 -DE/DX = 0.0036 ! ! R9 R(4,14) 2.2647 -DE/DX = 0.0076 ! ! R10 R(6,7) 1.0803 -DE/DX = -0.0012 ! ! R11 R(6,8) 1.0792 -DE/DX = -0.0007 ! ! R12 R(6,9) 1.7265 -DE/DX = 0.0047 ! ! R13 R(6,12) 2.2405 -DE/DX = 0.0018 ! ! R14 R(7,9) 2.2646 -DE/DX = 0.0017 ! ! R15 R(8,9) 2.24 -DE/DX = 0.0014 ! ! R16 R(8,10) 2.7341 -DE/DX = 0.0023 ! ! R17 R(9,10) 1.4376 -DE/DX = -0.0002 ! ! R18 R(9,11) 1.0803 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0792 -DE/DX = -0.0008 ! ! R20 R(10,13) 1.0755 -DE/DX = 0.0 ! ! R21 R(10,14) 1.3769 -DE/DX = -0.0008 ! ! R22 R(14,15) 1.0777 -DE/DX = 0.0 ! ! R23 R(14,16) 1.0744 -DE/DX = -0.003 ! ! A1 A(2,1,3) 118.4947 -DE/DX = 0.0009 ! ! A2 A(2,1,4) 118.8988 -DE/DX = 0.0028 ! ! A3 A(2,1,14) 103.6887 -DE/DX = -0.0023 ! ! A4 A(3,1,4) 112.9237 -DE/DX = -0.0003 ! ! A5 A(3,1,14) 101.1748 -DE/DX = 0.0017 ! ! A6 A(3,1,16) 84.9491 -DE/DX = 0.0023 ! ! A7 A(4,1,16) 123.9999 -DE/DX = -0.0067 ! ! A8 A(1,2,5) 118.7972 -DE/DX = -0.001 ! ! A9 A(1,2,6) 118.4553 -DE/DX = 0.0012 ! ! A10 A(5,2,6) 117.7933 -DE/DX = 0.0001 ! ! A11 A(5,2,16) 87.7798 -DE/DX = 0.001 ! ! A12 A(6,2,16) 103.6856 -DE/DX = -0.0029 ! ! A13 A(2,6,7) 115.2656 -DE/DX = -0.0001 ! ! A14 A(2,6,8) 115.2609 -DE/DX = -0.0005 ! ! A15 A(2,6,9) 105.7323 -DE/DX = 0.0021 ! ! A16 A(2,6,12) 93.5063 -DE/DX = 0.002 ! ! A17 A(7,6,8) 110.4476 -DE/DX = 0.0009 ! ! A18 A(7,6,12) 88.7437 -DE/DX = -0.0007 ! ! A19 A(8,6,12) 131.092 -DE/DX = -0.0017 ! ! A20 A(6,8,10) 67.6082 -DE/DX = 0.0014 ! ! A21 A(6,9,10) 105.715 -DE/DX = 0.0007 ! ! A22 A(6,9,11) 105.218 -DE/DX = -0.0001 ! ! A23 A(7,9,8) 46.3752 -DE/DX = -0.0004 ! ! A24 A(7,9,10) 133.0824 -DE/DX = 0.0003 ! ! A25 A(7,9,11) 90.7208 -DE/DX = -0.0001 ! ! A26 A(7,9,12) 87.5113 -DE/DX = -0.0007 ! ! A27 A(8,9,11) 88.7081 -DE/DX = 0.0002 ! ! A28 A(8,9,12) 131.1425 -DE/DX = -0.0013 ! ! A29 A(10,9,11) 115.2595 -DE/DX = 0.0 ! ! A30 A(10,9,12) 115.2576 -DE/DX = 0.0001 ! ! A31 A(11,9,12) 110.4593 -DE/DX = 0.0004 ! ! A32 A(8,10,13) 87.2606 -DE/DX = 0.0005 ! ! A33 A(8,10,14) 106.3753 -DE/DX = -0.0003 ! ! A34 A(9,10,13) 117.7689 -DE/DX = 0.0 ! ! A35 A(9,10,14) 118.4589 -DE/DX = -0.0003 ! ! A36 A(13,10,14) 118.7763 -DE/DX = 0.0004 ! ! A37 A(1,14,10) 103.6764 -DE/DX = 0.0003 ! ! A38 A(1,14,15) 101.167 -DE/DX = 0.0007 ! ! A39 A(4,14,10) 91.8169 -DE/DX = 0.0016 ! ! A40 A(4,14,15) 84.9409 -DE/DX = 0.0009 ! ! A41 A(4,14,16) 124.0344 -DE/DX = -0.0055 ! ! A42 A(10,14,15) 118.4944 -DE/DX = 0.0001 ! ! A43 A(10,14,16) 118.9087 -DE/DX = 0.0012 ! ! A44 A(15,14,16) 112.9103 -DE/DX = 0.0006 ! ! A45 A(2,16,14) 72.5953 -DE/DX = 0.0036 ! ! D1 D(3,1,2,5) -19.1074 -DE/DX = 0.0021 ! ! D2 D(3,1,2,6) -173.6765 -DE/DX = 0.0013 ! ! D3 D(4,1,2,5) -162.8026 -DE/DX = -0.0034 ! ! D4 D(4,1,2,6) 42.6282 -DE/DX = -0.0042 ! ! D5 D(14,1,2,5) 91.9424 -DE/DX = 0.003 ! ! D6 D(14,1,2,6) -62.6268 -DE/DX = 0.0022 ! ! D7 D(2,1,14,10) 54.5137 -DE/DX = -0.0013 ! ! D8 D(2,1,14,15) 177.7783 -DE/DX = -0.0007 ! ! D9 D(3,1,14,10) 177.7868 -DE/DX = -0.0005 ! ! D10 D(3,1,14,15) -58.9486 -DE/DX = 0.0 ! ! D11 D(1,2,6,7) -179.1548 -DE/DX = 0.0008 ! ! D12 D(1,2,6,8) -48.6243 -DE/DX = 0.0015 ! ! D13 D(1,2,6,9) 65.0639 -DE/DX = 0.0008 ! ! D14 D(1,2,6,12) 90.58 -DE/DX = 0.0006 ! ! D15 D(5,2,6,7) 26.0205 -DE/DX = 0.0003 ! ! D16 D(5,2,6,8) 156.5511 -DE/DX = 0.0011 ! ! D17 D(5,2,6,9) -89.7607 -DE/DX = 0.0003 ! ! D18 D(5,2,6,12) -64.2447 -DE/DX = 0.0001 ! ! D19 D(16,2,6,7) 120.7975 -DE/DX = -0.0001 ! ! D20 D(16,2,6,8) -108.6719 -DE/DX = 0.0007 ! ! D21 D(16,2,6,9) 5.0163 -DE/DX = 0.0 ! ! D22 D(16,2,6,12) 30.5323 -DE/DX = -0.0002 ! ! D23 D(5,2,16,14) -177.4976 -DE/DX = -0.0015 ! ! D24 D(6,2,16,14) 64.4143 -DE/DX = -0.0017 ! ! D25 D(2,6,8,10) 84.7814 -DE/DX = 0.0022 ! ! D26 D(7,6,8,10) -142.4053 -DE/DX = 0.0024 ! ! D27 D(12,6,8,10) -35.301 -DE/DX = 0.0013 ! ! D28 D(2,6,9,10) -54.9183 -DE/DX = 0.0001 ! ! D29 D(2,6,9,11) -177.3259 -DE/DX = -0.0002 ! ! D30 D(6,8,10,13) 173.0278 -DE/DX = 0.0003 ! ! D31 D(6,8,10,14) -67.746 -DE/DX = 0.0008 ! ! D32 D(6,9,10,13) -89.6347 -DE/DX = -0.0004 ! ! D33 D(6,9,10,14) 65.0849 -DE/DX = -0.0001 ! ! D34 D(7,9,10,13) -91.3025 -DE/DX = -0.0002 ! ! D35 D(7,9,10,14) 63.4171 -DE/DX = 0.0001 ! ! D36 D(11,9,10,13) 26.1045 -DE/DX = -0.0001 ! ! D37 D(11,9,10,14) -179.1759 -DE/DX = 0.0002 ! ! D38 D(12,9,10,13) 156.6431 -DE/DX = 0.0006 ! ! D39 D(12,9,10,14) -48.6373 -DE/DX = 0.0008 ! ! D40 D(8,10,14,1) -4.1896 -DE/DX = 0.0006 ! ! D41 D(8,10,14,4) -29.9919 -DE/DX = 0.0013 ! ! D42 D(8,10,14,15) -115.2212 -DE/DX = -0.0005 ! ! D43 D(8,10,14,16) 101.0947 -DE/DX = -0.0038 ! ! D44 D(9,10,14,1) -62.6504 -DE/DX = 0.001 ! ! D45 D(9,10,14,4) -88.4528 -DE/DX = 0.0017 ! ! D46 D(9,10,14,15) -173.682 -DE/DX = -0.0002 ! ! D47 D(9,10,14,16) 42.6338 -DE/DX = -0.0034 ! ! D48 D(13,10,14,1) 91.8118 -DE/DX = 0.0012 ! ! D49 D(13,10,14,4) 66.0095 -DE/DX = 0.0019 ! ! D50 D(13,10,14,15) -19.2198 -DE/DX = 0.0 ! ! D51 D(13,10,14,16) -162.9039 -DE/DX = -0.0033 ! ! D52 D(4,14,16,2) 33.949 -DE/DX = -0.0007 ! ! D53 D(10,14,16,2) -80.6755 -DE/DX = 0.0009 ! ! D54 D(15,14,16,2) 133.7316 -DE/DX = -0.0021 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072779 -0.274933 1.005915 2 6 0 0.268449 0.457570 -0.108964 3 1 0 -0.097672 0.223755 1.960921 4 1 0 0.252672 -1.296496 1.075604 5 1 0 0.196211 1.529819 -0.066447 6 6 0 0.168201 -0.170418 -1.398213 7 1 0 0.461937 0.445951 -2.235431 8 1 0 0.621936 -1.146864 -1.471391 9 6 0 -1.512391 -0.487028 -1.635302 10 6 0 -1.928973 -1.254383 -0.493203 11 1 0 -1.573059 -1.001465 -2.583363 12 1 0 -1.947268 0.497686 -1.711943 13 1 0 -1.852047 -2.325453 -0.554007 14 6 0 -1.894755 -0.656716 0.746751 15 1 0 -2.107066 -1.259844 1.614230 16 1 0 -2.242622 0.355020 0.845439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376936 0.000000 3 H 1.077657 2.114979 0.000000 4 H 1.074414 2.116648 1.793791 0.000000 5 H 2.116470 1.075520 2.429484 3.048856 0.000000 6 C 2.418435 1.437561 3.392616 2.719368 2.159905 7 H 3.363320 2.135284 4.239328 3.747382 2.439236 8 H 2.716604 2.134331 3.765261 2.577970 3.052825 9 C 3.015543 2.528511 3.929308 3.334622 3.073809 10 C 2.579173 2.811954 3.400188 2.687472 3.528499 11 H 3.957475 3.412123 4.932388 4.099802 3.984041 12 H 3.390782 2.735060 4.121405 3.978599 2.892656 13 H 3.131099 3.527008 3.987625 2.853809 4.392744 14 C 1.879500 2.579405 2.340715 2.264709 3.132789 15 H 2.340602 3.400291 2.521691 2.420708 3.988982 16 H 2.265130 2.688285 2.421228 3.001162 2.856501 6 7 8 9 10 6 C 0.000000 7 H 1.080336 0.000000 8 H 1.079202 1.773815 0.000000 9 C 1.726512 2.264637 2.240001 0.000000 10 C 2.528273 3.412176 2.734145 1.437625 0.000000 11 H 2.264334 2.521365 2.464879 1.080345 2.135278 12 H 2.240536 2.465966 3.059938 1.079191 2.134340 13 H 3.072176 3.982762 2.889855 2.159716 1.075549 14 C 3.015485 3.957687 3.390300 2.418507 1.376903 15 H 3.929186 4.932485 4.120834 3.392690 2.114952 16 H 3.334986 4.100570 3.978574 2.719625 2.116723 11 12 13 14 15 11 H 0.000000 12 H 1.773939 0.000000 13 H 2.439071 3.052867 0.000000 14 C 3.363332 2.716722 2.116242 0.000000 15 H 4.239305 3.765352 2.429364 1.077664 0.000000 16 H 3.747673 2.578331 3.048923 1.074412 1.793656 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201848 -0.902938 0.260409 2 6 0 0.012522 -1.385748 -0.237941 3 1 0 2.122245 -1.247826 -0.181482 4 1 0 1.286813 -0.720877 1.315871 5 1 0 0.003105 -1.828385 -1.218107 6 6 0 -1.215304 -0.824314 0.255837 7 1 0 -2.117025 -1.250529 -0.159333 8 1 0 -1.290888 -0.755262 1.330173 9 6 0 -1.215275 0.824581 -0.256012 10 6 0 0.012697 1.385631 0.238024 11 1 0 -2.116865 1.250572 0.159695 12 1 0 -1.290916 0.756256 -1.330379 13 1 0 0.003338 1.826194 1.219158 14 6 0 1.201958 0.902935 -0.260499 15 1 0 2.122383 1.247600 0.181522 16 1 0 1.287139 0.721374 -1.316027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6096995 4.5158959 2.6303210 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16978 -11.16953 -11.16859 -11.16855 -11.14935 Alpha occ. eigenvalues -- -11.14931 -1.11875 -1.02094 -0.98279 -0.86018 Alpha occ. eigenvalues -- -0.77681 -0.74882 -0.65797 -0.62059 -0.61363 Alpha occ. eigenvalues -- -0.56411 -0.53303 -0.52185 -0.51585 -0.48251 Alpha occ. eigenvalues -- -0.47035 -0.39575 -0.25436 Alpha virt. eigenvalues -- 0.11055 0.27162 0.28639 0.28703 0.30686 Alpha virt. eigenvalues -- 0.32805 0.33325 0.37353 0.37610 0.37681 Alpha virt. eigenvalues -- 0.38193 0.39215 0.42494 0.50983 0.53501 Alpha virt. eigenvalues -- 0.55921 0.56041 0.88665 0.90326 0.90976 Alpha virt. eigenvalues -- 0.94869 0.98395 1.00769 1.05952 1.06471 Alpha virt. eigenvalues -- 1.07378 1.08524 1.11331 1.18166 1.19562 Alpha virt. eigenvalues -- 1.26058 1.26778 1.28318 1.31392 1.32494 Alpha virt. eigenvalues -- 1.33784 1.38688 1.40874 1.42302 1.43500 Alpha virt. eigenvalues -- 1.45090 1.47077 1.59061 1.61040 1.70461 Alpha virt. eigenvalues -- 1.80940 2.03125 2.10574 2.29515 2.42500 Alpha virt. eigenvalues -- 2.80830 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.504113 0.472262 0.384423 0.402688 -0.045666 -0.120772 2 C 0.472262 5.364318 -0.044172 -0.046734 0.409438 0.384427 3 H 0.384423 -0.044172 0.468490 -0.025262 -0.002761 0.003677 4 H 0.402688 -0.046734 -0.025262 0.473406 0.002381 -0.000077 5 H -0.045666 0.409438 -0.002761 0.002381 0.472823 -0.042572 6 C -0.120772 0.384427 0.003677 -0.000077 -0.042572 5.481031 7 H 0.003810 -0.040510 -0.000062 -0.000085 -0.002704 0.384961 8 H 0.000620 -0.045451 -0.000076 0.001982 0.002307 0.395013 9 C -0.014076 -0.093152 0.000148 0.000659 0.000832 0.146221 10 C -0.081739 -0.070286 0.002149 -0.012732 -0.000050 -0.093224 11 H 0.000243 0.002788 0.000001 -0.000021 -0.000039 -0.022857 12 H 0.000396 -0.008602 -0.000012 -0.000017 0.000583 -0.039405 13 H 0.000245 -0.000048 -0.000029 0.000594 0.000005 0.000838 14 C -0.002996 -0.081648 -0.010014 -0.034026 0.000243 -0.014077 15 H -0.010042 0.002146 -0.001154 -0.001219 -0.000029 0.000148 16 H -0.033951 -0.012680 -0.001215 0.001557 0.000588 0.000661 7 8 9 10 11 12 1 C 0.003810 0.000620 -0.014076 -0.081739 0.000243 0.000396 2 C -0.040510 -0.045451 -0.093152 -0.070286 0.002788 -0.008602 3 H -0.000062 -0.000076 0.000148 0.002149 0.000001 -0.000012 4 H -0.000085 0.001982 0.000659 -0.012732 -0.000021 -0.000017 5 H -0.002704 0.002307 0.000832 -0.000050 -0.000039 0.000583 6 C 0.384961 0.395013 0.146221 -0.093224 -0.022857 -0.039405 7 H 0.478507 -0.024638 -0.022807 0.002789 -0.001030 -0.001208 8 H -0.024638 0.491203 -0.039499 -0.008644 -0.001211 0.002004 9 C -0.022807 -0.039499 5.481063 0.384484 0.384954 0.394970 10 C 0.002789 -0.008644 0.384484 5.364345 -0.040514 -0.045430 11 H -0.001030 -0.001211 0.384954 -0.040514 0.478526 -0.024619 12 H -0.001208 0.002004 0.394970 -0.045430 -0.024619 0.491101 13 H -0.000040 0.000589 -0.042638 0.409431 -0.002706 0.002310 14 C 0.000243 0.000394 -0.120767 0.472295 0.003812 0.000610 15 H 0.000001 -0.000012 0.003678 -0.044170 -0.000062 -0.000076 16 H -0.000021 -0.000017 -0.000088 -0.046694 -0.000085 0.001980 13 14 15 16 1 C 0.000245 -0.002996 -0.010042 -0.033951 2 C -0.000048 -0.081648 0.002146 -0.012680 3 H -0.000029 -0.010014 -0.001154 -0.001215 4 H 0.000594 -0.034026 -0.001219 0.001557 5 H 0.000005 0.000243 -0.000029 0.000588 6 C 0.000838 -0.014077 0.000148 0.000661 7 H -0.000040 0.000243 0.000001 -0.000021 8 H 0.000589 0.000394 -0.000012 -0.000017 9 C -0.042638 -0.120767 0.003678 -0.000088 10 C 0.409431 0.472295 -0.044170 -0.046694 11 H -0.002706 0.003812 -0.000062 -0.000085 12 H 0.002310 0.000610 -0.000076 0.001980 13 H 0.473057 -0.045741 -0.002764 0.002384 14 C -0.045741 5.504134 0.384436 0.402620 15 H -0.002764 0.384436 0.468495 -0.025274 16 H 0.002384 0.402620 -0.025274 0.473366 Mulliken atomic charges: 1 1 C -0.459556 2 C -0.192096 3 H 0.225870 4 H 0.236907 5 H 0.204623 6 C -0.463993 7 H 0.222797 8 H 0.225434 9 C -0.463982 10 C -0.192009 11 H 0.222823 12 H 0.225416 13 H 0.204513 14 C -0.459517 15 H 0.225899 16 H 0.236870 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003222 2 C 0.012527 6 C -0.015762 9 C -0.015743 10 C 0.012504 14 C 0.003252 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 545.0491 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1883 Y= -0.0017 Z= -0.0001 Tot= 0.1883 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7977 YY= -44.5907 ZZ= -37.2895 XY= 0.0001 XZ= -0.0006 YZ= 2.2523 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4283 YY= -5.3647 ZZ= 1.9365 XY= 0.0001 XZ= -0.0006 YZ= 2.2523 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7730 YYY= -0.0254 ZZZ= 0.0014 XYY= -0.7570 XXY= 0.0006 XXZ= 0.0000 XZZ= 0.3651 YZZ= 0.0024 YYZ= -0.0112 XYZ= 0.1453 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.3011 YYYY= -365.2864 ZZZZ= -85.4975 XXXY= 0.0034 XXXZ= -0.0048 YYYX= -0.0002 YYYZ= 13.3164 ZZZX= -0.0001 ZZZY= 2.8121 XXYY= -106.4650 XXZZ= -69.1856 YYZZ= -67.9031 XXYZ= 3.9182 YYXZ= -0.0007 ZZXY= -0.0008 N-N= 2.365956749457D+02 E-N=-1.011625277035D+03 KE= 2.314342976001D+02 1\1\GINC-CX1-7-36-2\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\23-Oct-2012\0\\# opt=modredundant hf/3-21g geom=connectivity\\Title Card Required\\0,1\ C,-0.0727788549,-0.2749333888,1.0059151481\C,0.2684485499,0.4575704676 ,-0.1089640313\H,-0.0976717575,0.223754854,1.9609207942\H,0.2526721998 ,-1.2964956629,1.0756042481\H,0.1962114107,1.5298188591,-0.0664469789\ C,0.1682012032,-0.1704176688,-1.3982133037\H,0.4619371387,0.4459513306 ,-2.2354314986\H,0.6219361949,-1.1468639192,-1.4713907597\C,-1.5123913 017,-0.4870282731,-1.6353023603\C,-1.9289727353,-1.2543830293,-0.49320 26814\H,-1.5730592149,-1.0014654374,-2.583362953\H,-1.947268298,0.4976 859519,-1.7119432394\H,-1.8520471582,-2.3254532162,-0.5540065017\C,-1. 8947550798,-0.6567156885,0.7467512753\H,-2.1070658897,-1.2598435001,1. 6142302199\H,-2.2426222873,0.3550201211,0.8454388224\\Version=EM64L-G0 9RevC.01\State=1-A\HF=-231.6132303\RMSD=6.693e-09\RMSF=8.731e-03\Dipol e=-0.0090154,-0.0038487,0.0734467\Quadrupole=-4.0568589,1.6422293,2.41 46296,-1.2768316,-0.9341298,-0.2179163\PG=C01 [X(C6H10)]\\@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 2 minutes 47.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 18:54:29 2012.