Entering Link 1 = C:\G09W\l1.exe PID= 3228. 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: EM64W-G09RevC.01 23-Sep-2011 29-Jan-2013 ****************************************** %mem=300MB %chk=\\ic.ac.uk\homes\leb09\lab year 3\3rdyearcomplab\hexadien_anti2_optimisatio n.chk --------------------------------------- # opt hf/3-21g nosymm geom=connectivity --------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 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; 7/30=1/1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ anti2 optimisation ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.48942 -1.05235 0.65918 H -0.49945 -2.10094 0.87189 C 0.23678 -0.80641 -0.67639 H 1.24219 -1.16593 -0.60717 H -1.49483 -0.69282 0.58997 C 0.24586 -0.30654 1.78823 H 1.02917 -0.79422 2.32997 C -0.0992 0.96743 2.09564 H 0.41167 1.48562 2.88011 H -0.88252 1.4551 1.55389 H 0.24681 0.24219 -0.8891 C -0.49849 -1.55221 -1.80543 H 0.04686 -1.91135 -2.65308 C -1.83625 -1.75366 -1.72541 H -2.34712 -2.27185 -2.50987 H -2.3816 -1.39452 -0.87776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,5) 1.07 estimate D2E/DX2 ! ! R4 R(1,6) 1.54 estimate D2E/DX2 ! ! R5 R(3,4) 1.07 estimate D2E/DX2 ! ! R6 R(3,11) 1.07 estimate D2E/DX2 ! ! R7 R(3,12) 1.54 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.3552 estimate D2E/DX2 ! ! R10 R(8,9) 1.07 estimate D2E/DX2 ! ! R11 R(8,10) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A7 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A8 A(1,3,11) 109.4712 estimate D2E/DX2 ! ! A9 A(1,3,12) 109.4712 estimate D2E/DX2 ! ! A10 A(4,3,11) 109.4712 estimate D2E/DX2 ! ! A11 A(4,3,12) 109.4712 estimate D2E/DX2 ! ! A12 A(11,3,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A14 A(1,6,8) 120.0 estimate D2E/DX2 ! ! A15 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A16 A(6,8,9) 120.0 estimate D2E/DX2 ! ! A17 A(6,8,10) 120.0 estimate D2E/DX2 ! ! A18 A(9,8,10) 120.0 estimate D2E/DX2 ! ! A19 A(3,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(3,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,3,11) -180.0 estimate D2E/DX2 ! ! D3 D(2,1,3,12) 60.0 estimate D2E/DX2 ! ! D4 D(5,1,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(5,1,3,11) 60.0 estimate D2E/DX2 ! ! D6 D(5,1,3,12) -60.0 estimate D2E/DX2 ! ! D7 D(6,1,3,4) 60.0 estimate D2E/DX2 ! ! D8 D(6,1,3,11) -60.0 estimate D2E/DX2 ! ! D9 D(6,1,3,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 30.0 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -150.0 estimate D2E/DX2 ! ! D12 D(3,1,6,7) -90.0 estimate D2E/DX2 ! ! D13 D(3,1,6,8) 90.0 estimate D2E/DX2 ! ! D14 D(5,1,6,7) 150.0 estimate D2E/DX2 ! ! D15 D(5,1,6,8) -30.0 estimate D2E/DX2 ! ! D16 D(1,3,12,13) -150.0 estimate D2E/DX2 ! ! D17 D(1,3,12,14) 30.0 estimate D2E/DX2 ! ! D18 D(4,3,12,13) -30.0 estimate D2E/DX2 ! ! D19 D(4,3,12,14) 150.0 estimate D2E/DX2 ! ! D20 D(11,3,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(11,3,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(1,6,8,9) 180.0 estimate D2E/DX2 ! ! D23 D(1,6,8,10) 0.0 estimate D2E/DX2 ! ! D24 D(7,6,8,9) 0.0 estimate D2E/DX2 ! ! D25 D(7,6,8,10) 180.0 estimate D2E/DX2 ! ! D26 D(3,12,14,15) 180.0 estimate D2E/DX2 ! ! D27 D(3,12,14,16) -0.0001 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.489420 -1.052348 0.659181 2 1 0 -0.499452 -2.100944 0.871891 3 6 0 0.236782 -0.806407 -0.676387 4 1 0 1.242193 -1.165932 -0.607171 5 1 0 -1.494831 -0.692823 0.589965 6 6 0 0.245856 -0.306542 1.788227 7 1 0 1.029172 -0.794216 2.329974 8 6 0 -0.099204 0.967427 2.095641 9 1 0 0.411669 1.485616 2.880108 10 1 0 -0.882520 1.455101 1.553894 11 1 0 0.246814 0.242189 -0.889097 12 6 0 -0.498494 -1.552213 -1.805432 13 1 0 0.046857 -1.911351 -2.653083 14 6 0 -1.836246 -1.753658 -1.725406 15 1 0 -2.347120 -2.271848 -2.509873 16 1 0 -2.381597 -1.394521 -0.877755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.148263 0.000000 4 H 2.148263 2.468846 1.070000 0.000000 5 H 1.070000 1.747303 2.148263 3.024610 0.000000 6 C 1.540000 2.148263 2.514809 2.732978 2.148263 7 H 2.272510 2.483995 3.109057 2.968226 3.067328 8 C 2.509019 3.327561 3.308098 3.695370 2.640315 9 H 3.490808 4.210284 4.234691 4.458877 3.691218 10 H 2.691159 3.641061 3.367701 4.006797 2.432624 11 H 2.148263 3.024610 1.070000 1.747303 2.468846 12 C 2.514809 2.732978 1.540000 2.148263 2.732978 13 H 3.463607 3.572092 2.272510 2.483995 3.791962 14 C 2.827019 2.941697 2.509019 3.327561 2.569607 15 H 3.870547 3.857384 3.490808 4.210284 3.581719 16 H 2.461624 2.665102 2.691159 3.641061 1.852819 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.105120 0.000000 9 H 2.105120 2.425200 1.070000 0.000000 10 H 2.105120 3.052261 1.070000 1.853294 0.000000 11 H 2.732978 3.471114 3.091012 3.972428 2.952076 12 C 3.875582 4.473243 4.661157 5.657834 4.525095 13 H 4.726546 5.200364 5.555094 6.502974 5.467668 14 C 4.333003 5.057396 5.002202 6.062737 4.686101 15 H 5.390696 6.083326 6.062737 7.126103 5.705208 16 H 3.898034 4.720512 4.430485 5.497186 4.034909 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.959267 2.105120 2.425200 1.070000 0.000000 16 H 3.096368 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 9.7267207 1.6709307 1.5905376 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7906167098 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.677470895 A.U. after 12 cycles Convg = 0.5153D-08 -V/T = 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17734 -11.17702 -11.16558 -11.16459 -11.16005 Alpha occ. eigenvalues -- -11.15865 -1.09762 -1.03946 -0.96240 -0.87278 Alpha occ. eigenvalues -- -0.76692 -0.74036 -0.65653 -0.65142 -0.58795 Alpha occ. eigenvalues -- -0.58665 -0.55977 -0.51386 -0.50595 -0.48776 Alpha occ. eigenvalues -- -0.46271 -0.35515 -0.34914 Alpha virt. eigenvalues -- 0.17105 0.19048 0.28377 0.28712 0.29474 Alpha virt. eigenvalues -- 0.32482 0.34410 0.35121 0.37380 0.38243 Alpha virt. eigenvalues -- 0.39400 0.41429 0.44642 0.50452 0.52215 Alpha virt. eigenvalues -- 0.56696 0.59234 0.86862 0.91850 0.93243 Alpha virt. eigenvalues -- 0.95101 0.98581 0.99718 1.01530 1.05794 Alpha virt. eigenvalues -- 1.08030 1.09602 1.10166 1.10521 1.13128 Alpha virt. eigenvalues -- 1.17801 1.19809 1.31313 1.32810 1.33295 Alpha virt. eigenvalues -- 1.35580 1.39074 1.39529 1.40513 1.41633 Alpha virt. eigenvalues -- 1.45762 1.51239 1.62597 1.67128 1.68064 Alpha virt. eigenvalues -- 1.75492 1.81733 1.99783 2.10927 2.23585 Alpha virt. eigenvalues -- 2.56789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.461721 0.386811 0.242129 -0.042666 0.393097 0.279410 2 H 0.386811 0.487287 -0.046278 -0.001519 -0.023027 -0.040229 3 C 0.242129 -0.046278 5.455905 0.386739 -0.044765 -0.090165 4 H -0.042666 -0.001519 0.386739 0.501297 0.003090 -0.001215 5 H 0.393097 -0.023027 -0.044765 0.003090 0.488321 -0.046009 6 C 0.279410 -0.040229 -0.090165 -0.001215 -0.046009 5.296417 7 H -0.031057 -0.001238 0.000933 0.000351 0.001585 0.399951 8 C -0.091143 0.002534 0.000011 0.000392 0.000616 0.526154 9 H 0.002524 -0.000051 -0.000054 -0.000002 0.000041 -0.050282 10 H -0.002029 0.000058 0.000295 0.000003 0.001514 -0.054240 11 H -0.045074 0.003136 0.383068 -0.023165 -0.001585 0.000408 12 C -0.076470 0.000361 0.265107 -0.045023 -0.002251 0.005279 13 H 0.002051 -0.000001 -0.030471 -0.001698 -0.000002 -0.000035 14 C -0.016296 0.001825 -0.084092 0.002832 -0.002752 0.000212 15 H 0.000210 -0.000046 0.002459 -0.000041 0.000030 -0.000001 16 H -0.001300 0.000013 -0.002388 0.000048 0.002349 0.000122 7 8 9 10 11 12 1 C -0.031057 -0.091143 0.002524 -0.002029 -0.045074 -0.076470 2 H -0.001238 0.002534 -0.000051 0.000058 0.003136 0.000361 3 C 0.000933 0.000011 -0.000054 0.000295 0.383068 0.265107 4 H 0.000351 0.000392 -0.000002 0.000003 -0.023165 -0.045023 5 H 0.001585 0.000616 0.000041 0.001514 -0.001585 -0.002251 6 C 0.399951 0.526154 -0.050282 -0.054240 0.000408 0.005279 7 H 0.444387 -0.039507 -0.001306 0.001976 0.000088 -0.000034 8 C -0.039507 5.225022 0.393975 0.400302 0.002267 -0.000019 9 H -0.001306 0.393975 0.463240 -0.018935 -0.000016 0.000001 10 H 0.001976 0.400302 -0.018935 0.464186 0.000377 -0.000011 11 H 0.000088 0.002267 -0.000016 0.000377 0.483418 -0.042674 12 C -0.000034 -0.000019 0.000001 -0.000011 -0.042674 5.294683 13 H 0.000000 0.000000 0.000000 0.000000 0.000599 0.402147 14 C -0.000002 -0.000002 0.000000 -0.000004 -0.000613 0.531391 15 H 0.000000 0.000000 0.000000 0.000000 -0.000062 -0.048944 16 H 0.000000 -0.000020 0.000000 0.000002 0.000212 -0.053618 13 14 15 16 1 C 0.002051 -0.016296 0.000210 -0.001300 2 H -0.000001 0.001825 -0.000046 0.000013 3 C -0.030471 -0.084092 0.002459 -0.002388 4 H -0.001698 0.002832 -0.000041 0.000048 5 H -0.000002 -0.002752 0.000030 0.002349 6 C -0.000035 0.000212 -0.000001 0.000122 7 H 0.000000 -0.000002 0.000000 0.000000 8 C 0.000000 -0.000002 0.000000 -0.000020 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 -0.000004 0.000000 0.000002 11 H 0.000599 -0.000613 -0.000062 0.000212 12 C 0.402147 0.531391 -0.048944 -0.053618 13 H 0.443056 -0.040224 -0.001497 0.001852 14 C -0.040224 5.245552 0.394847 0.399333 15 H -0.001497 0.394847 0.459314 -0.018658 16 H 0.001852 0.399333 -0.018658 0.461581 Mulliken atomic charges: 1 1 C -0.461917 2 H 0.230365 3 C -0.438432 4 H 0.220577 5 H 0.229750 6 C -0.225776 7 H 0.223874 8 C -0.420580 9 H 0.210866 10 H 0.206508 11 H 0.239616 12 C -0.229926 13 H 0.224222 14 C -0.432007 15 H 0.212388 16 H 0.210472 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001802 3 C 0.021761 6 C -0.001902 8 C -0.003207 12 C -0.005704 14 C -0.009146 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 921.4583 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2981 Y= -0.1324 Z= -0.0665 Tot= 0.3329 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1954 YY= -39.3145 ZZ= -39.4750 XY= -1.0909 XZ= 0.6750 YZ= 1.0823 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7996 YY= -0.3195 ZZ= -0.4800 XY= -1.0909 XZ= 0.6750 YZ= 1.0823 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.0515 YYY= 93.0695 ZZZ= -11.7738 XYY= 17.4359 XXY= 26.3155 XXZ= -2.7807 XZZ= 24.0768 YZZ= 25.5532 YYZ= -1.5585 XYZ= -1.8145 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -231.0318 YYYY= -417.8891 ZZZZ= -647.2582 XXXY= -78.9254 XXXZ= -73.7417 YYYX= -91.0393 YYYZ= -147.0203 ZZZX= -60.0547 ZZZY= -121.0866 XXYY= -102.8920 XXZZ= -146.3945 YYZZ= -154.9127 XXYZ= -43.3855 YYXZ= -21.9242 ZZXY= -22.8404 N-N= 2.167906167098D+02 E-N=-9.716826474258D+02 KE= 2.311458045965D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027495557 0.015154978 0.017872672 2 1 -0.002731179 -0.009404099 -0.000234301 3 6 -0.015857233 -0.021608272 -0.012895182 4 1 0.010339214 -0.000577398 0.000417820 5 1 -0.004086800 0.003133035 0.005144507 6 6 -0.031298962 0.045050321 -0.000260140 7 1 0.002274293 -0.003657994 -0.001246746 8 6 0.019290358 -0.050610131 -0.006703270 9 1 -0.001427302 0.005794097 -0.000065424 10 1 -0.001881534 0.004578286 0.002075890 11 1 0.003263647 0.009872463 -0.001274661 12 6 -0.047701701 0.002097484 0.016466057 13 1 0.003404280 0.000782411 -0.001469678 14 6 0.050564840 0.003660064 -0.011999628 15 1 -0.005073933 0.000061685 0.000661755 16 1 -0.006573545 -0.004326929 -0.006489671 ------------------------------------------------------------------- Cartesian Forces: Max 0.050610131 RMS 0.017101299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042959609 RMS 0.011104104 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 899157 trying DSYEV. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.76221879D-02 EMin= 2.36824046D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.984 Iteration 1 RMS(Cart)= 0.20329289 RMS(Int)= 0.01182883 Iteration 2 RMS(Cart)= 0.01751097 RMS(Int)= 0.00059426 Iteration 3 RMS(Cart)= 0.00018608 RMS(Int)= 0.00058989 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00058989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00920 0.00000 0.02262 0.02262 2.04463 R2 2.91018 0.00918 0.00000 0.02887 0.02887 2.93905 R3 2.02201 0.00456 0.00000 0.01122 0.01122 2.03323 R4 2.91018 -0.01021 0.00000 -0.03213 -0.03213 2.87805 R5 2.02201 0.00994 0.00000 0.02445 0.02445 2.04645 R6 2.02201 0.00996 0.00000 0.02450 0.02450 2.04651 R7 2.91018 0.00354 0.00000 0.01114 0.01114 2.92132 R8 2.02201 0.00270 0.00000 0.00665 0.00665 2.02865 R9 2.56096 -0.04296 0.00000 -0.07456 -0.07456 2.48639 R10 2.02201 0.00208 0.00000 0.00511 0.00511 2.02712 R11 2.02201 0.00241 0.00000 0.00594 0.00594 2.02794 R12 2.02201 0.00264 0.00000 0.00649 0.00649 2.02849 R13 2.56096 -0.03938 0.00000 -0.06835 -0.06835 2.49261 R14 2.02201 0.00191 0.00000 0.00469 0.00469 2.02670 R15 2.02201 -0.00324 0.00000 -0.00798 -0.00798 2.01403 A1 1.91063 -0.00313 0.00000 -0.01461 -0.01458 1.89605 A2 1.91063 -0.00030 0.00000 -0.00920 -0.00920 1.90143 A3 1.91063 0.00081 0.00000 0.00691 0.00692 1.91755 A4 1.91063 0.00366 0.00000 0.02959 0.02978 1.94042 A5 1.91063 0.00397 0.00000 0.01813 0.01809 1.92873 A6 1.91063 -0.00501 0.00000 -0.03083 -0.03110 1.87953 A7 1.91063 -0.00948 0.00000 -0.03991 -0.03961 1.87103 A8 1.91063 -0.00855 0.00000 -0.02121 -0.02409 1.88654 A9 1.91063 0.03456 0.00000 0.15091 0.14993 2.06056 A10 1.91063 0.00277 0.00000 -0.03338 -0.03541 1.87522 A11 1.91063 -0.01099 0.00000 -0.04426 -0.04379 1.86685 A12 1.91063 -0.00831 0.00000 -0.01215 -0.01461 1.89602 A13 2.09440 -0.01013 0.00000 -0.04465 -0.04470 2.04970 A14 2.09440 0.01338 0.00000 0.05317 0.05312 2.14751 A15 2.09440 -0.00325 0.00000 -0.00852 -0.00858 2.08582 A16 2.09440 0.00425 0.00000 0.02231 0.02231 2.11671 A17 2.09440 0.00260 0.00000 0.01362 0.01362 2.10802 A18 2.09440 -0.00685 0.00000 -0.03594 -0.03594 2.05846 A19 2.09440 -0.02109 0.00000 -0.08716 -0.08727 2.00712 A20 2.09440 0.03695 0.00000 0.14682 0.14670 2.24110 A21 2.09440 -0.01585 0.00000 -0.05966 -0.05979 2.03461 A22 2.09440 -0.00016 0.00000 -0.00082 -0.00085 2.09355 A23 2.09440 0.00985 0.00000 0.05166 0.05163 2.14603 A24 2.09440 -0.00969 0.00000 -0.05084 -0.05086 2.04353 D1 -1.04720 -0.00457 0.00000 -0.06369 -0.06321 -1.11041 D2 -3.14159 0.00307 0.00000 0.01462 0.01453 -3.12707 D3 1.04720 -0.00268 0.00000 -0.04993 -0.05031 0.99688 D4 3.14159 -0.00453 0.00000 -0.06160 -0.06099 3.08061 D5 1.04720 0.00311 0.00000 0.01671 0.01675 1.06395 D6 -1.04720 -0.00264 0.00000 -0.04784 -0.04809 -1.09529 D7 1.04720 -0.00307 0.00000 -0.05307 -0.05272 0.99448 D8 -1.04720 0.00458 0.00000 0.02524 0.02502 -1.02218 D9 3.14159 -0.00117 0.00000 -0.03931 -0.03982 3.10177 D10 0.52360 0.00168 0.00000 0.03735 0.03726 0.56086 D11 -2.61799 0.00088 0.00000 0.01768 0.01775 -2.60024 D12 -1.57080 0.00258 0.00000 0.03991 0.03966 -1.53114 D13 1.57080 0.00179 0.00000 0.02024 0.02015 1.59094 D14 2.61799 -0.00126 0.00000 0.01144 0.01155 2.62954 D15 -0.52360 -0.00206 0.00000 -0.00823 -0.00796 -0.53156 D16 -2.61799 0.00079 0.00000 0.01462 0.01553 -2.60247 D17 0.52360 0.00202 0.00000 0.04491 0.04566 0.56925 D18 -0.52360 0.00361 0.00000 0.03105 0.03058 -0.49302 D19 2.61799 0.00483 0.00000 0.06134 0.06071 2.67870 D20 1.57080 -0.00481 0.00000 -0.04438 -0.04457 1.52622 D21 -1.57080 -0.00359 0.00000 -0.01409 -0.01445 -1.58524 D22 3.14159 0.00133 0.00000 0.02664 0.02676 -3.11484 D23 0.00000 0.00133 0.00000 0.02678 0.02690 0.02690 D24 0.00000 0.00053 0.00000 0.00697 0.00686 0.00686 D25 3.14159 0.00054 0.00000 0.00711 0.00700 -3.13460 D26 3.14159 -0.00109 0.00000 -0.02383 -0.02395 3.11765 D27 0.00000 -0.00032 0.00000 -0.00980 -0.00992 -0.00992 D28 0.00000 0.00013 0.00000 0.00646 0.00658 0.00658 D29 3.14159 0.00091 0.00000 0.02050 0.02062 -3.12098 Item Value Threshold Converged? Maximum Force 0.042960 0.000450 NO RMS Force 0.011104 0.000300 NO Maximum Displacement 0.715652 0.001800 NO RMS Displacement 0.208778 0.001200 NO Predicted change in Energy=-1.552069D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522410 -1.000853 0.794217 2 1 0 -0.530867 -2.054880 1.038387 3 6 0 0.088044 -0.824431 -0.625329 4 1 0 1.115410 -1.163387 -0.576545 5 1 0 -1.529835 -0.625103 0.833547 6 6 0 0.296991 -0.237080 1.826088 7 1 0 1.129927 -0.746764 2.272046 8 6 0 0.039830 1.007081 2.168301 9 1 0 0.650632 1.526264 2.881087 10 1 0 -0.791307 1.533848 1.740094 11 1 0 0.105912 0.233845 -0.854566 12 6 0 -0.578627 -1.573501 -1.801867 13 1 0 0.088194 -1.862202 -2.591968 14 6 0 -1.853141 -1.870246 -1.967401 15 1 0 -2.173311 -2.380114 -2.854952 16 1 0 -2.604984 -1.614945 -1.256462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081972 0.000000 3 C 1.555278 2.159863 0.000000 4 H 2.141929 2.472447 1.082937 0.000000 5 H 1.075937 1.756178 2.187598 3.045559 0.000000 6 C 1.522999 2.147142 2.529444 2.701944 2.114945 7 H 2.231313 2.447716 3.079989 2.878932 3.026287 8 C 2.497203 3.313308 3.340829 3.660872 2.628582 9 H 3.481002 4.197151 4.258783 4.405163 3.684459 10 H 2.718768 3.665950 3.453979 4.034534 2.455264 11 H 2.153544 3.037601 1.082967 1.746036 2.502635 12 C 2.659086 2.881154 1.545897 2.130580 2.957983 13 H 3.546972 3.687797 2.223654 2.367583 3.985297 14 C 3.186413 3.288961 2.581295 3.353569 3.082243 15 H 4.236068 4.238100 3.536255 4.181776 4.135113 16 H 2.986554 3.124394 2.876741 3.808874 2.550269 6 7 8 9 10 6 C 0.000000 7 H 1.073517 0.000000 8 C 1.315743 2.067619 0.000000 9 H 2.085058 2.401523 1.072704 0.000000 10 H 2.080379 3.029076 1.073142 1.838779 0.000000 11 H 2.728404 3.433060 3.120896 3.990260 3.037643 12 C 3.964188 4.494376 4.775367 5.748885 4.716603 13 H 4.712095 5.097847 5.558354 6.461608 5.574356 14 C 4.656271 5.304132 5.382043 6.427519 5.144014 15 H 5.710265 6.313899 6.450129 7.492436 6.192213 16 H 4.452200 5.210917 5.059552 6.130705 4.709955 11 12 13 14 15 11 H 0.000000 12 C 2.152318 0.000000 13 H 2.722553 1.073433 0.000000 14 C 3.082773 1.319031 2.039345 0.000000 15 H 4.003646 2.074278 2.334908 1.072484 0.000000 16 H 3.305828 2.098882 3.016276 1.065778 1.824006 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 11.0235865 1.5016011 1.4561419 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8652150358 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. 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.686158137 A.U. after 13 cycles Convg = 0.2134D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004975074 -0.000630184 -0.001005833 2 1 -0.002413241 -0.001156682 0.000338411 3 6 -0.003559327 -0.007196554 -0.006998685 4 1 0.002309367 0.001903807 -0.000588268 5 1 -0.006153182 -0.000687333 -0.003562145 6 6 -0.002507857 -0.000934509 -0.004339267 7 1 0.001593429 -0.001989828 -0.001329659 8 6 0.001528935 -0.003046989 0.000409111 9 1 -0.001458207 0.002222925 -0.000032957 10 1 -0.000376918 0.003097895 0.001348670 11 1 0.001443598 0.001517075 -0.001167095 12 6 -0.002027264 0.003268860 0.010078551 13 1 0.005157834 0.001138903 0.000592663 14 6 0.008483273 0.002550329 0.001775940 15 1 -0.002512579 -0.000313179 0.000190644 16 1 -0.004482937 0.000255464 0.004289921 ------------------------------------------------------------------- Cartesian Forces: Max 0.010078551 RMS 0.003381588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018218464 RMS 0.004180881 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.69D-03 DEPred=-1.55D-02 R= 5.60D-01 SS= 1.41D+00 RLast= 3.51D-01 DXNew= 5.0454D-01 1.0539D+00 Trust test= 5.60D-01 RLast= 3.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00241 0.01236 0.01242 Eigenvalues --- 0.02679 0.02681 0.02682 0.02689 0.03475 Eigenvalues --- 0.04219 0.05296 0.05375 0.08933 0.10031 Eigenvalues --- 0.12594 0.13309 0.15121 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16105 0.21247 0.21979 Eigenvalues --- 0.22026 0.25814 0.28276 0.28519 0.34451 Eigenvalues --- 0.36497 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38674 Eigenvalues --- 0.52723 0.54645 RFO step: Lambda=-3.33189720D-03 EMin= 2.36115533D-03 Quartic linear search produced a step of -0.23464. Iteration 1 RMS(Cart)= 0.09201082 RMS(Int)= 0.00280874 Iteration 2 RMS(Cart)= 0.00443455 RMS(Int)= 0.00014069 Iteration 3 RMS(Cart)= 0.00001390 RMS(Int)= 0.00014045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04463 0.00122 -0.00531 0.01036 0.00506 2.04969 R2 2.93905 -0.00522 -0.00677 -0.00413 -0.01091 2.92814 R3 2.03323 0.00539 -0.00263 0.01490 0.01227 2.04549 R4 2.87805 -0.00366 0.00754 -0.02053 -0.01299 2.86506 R5 2.04645 0.00157 -0.00574 0.01170 0.00597 2.05242 R6 2.04651 0.00175 -0.00575 0.01210 0.00635 2.05286 R7 2.92132 -0.01822 -0.00261 -0.04463 -0.04725 2.87408 R8 2.02865 0.00163 -0.00156 0.00563 0.00407 2.03273 R9 2.48639 0.00266 0.01750 -0.02303 -0.00554 2.48086 R10 2.02712 0.00022 -0.00120 0.00223 0.00103 2.02815 R11 2.02794 0.00127 -0.00139 0.00467 0.00327 2.03122 R12 2.02849 0.00246 -0.00152 0.00728 0.00576 2.03425 R13 2.49261 -0.00278 0.01604 -0.02848 -0.01245 2.48016 R14 2.02670 0.00074 -0.00110 0.00314 0.00204 2.02874 R15 2.01403 0.00609 0.00187 0.00964 0.01151 2.02554 A1 1.89605 0.00116 0.00342 -0.00528 -0.00189 1.89416 A2 1.90143 -0.00139 0.00216 -0.01493 -0.01296 1.88847 A3 1.91755 0.00070 -0.00162 0.00616 0.00451 1.92206 A4 1.94042 -0.00181 -0.00699 -0.00596 -0.01302 1.92740 A5 1.92873 -0.00276 -0.00425 -0.00112 -0.00532 1.92340 A6 1.87953 0.00411 0.00730 0.02114 0.02850 1.90803 A7 1.87103 0.00585 0.00929 0.01859 0.02812 1.89915 A8 1.88654 0.00498 0.00565 -0.00248 0.00312 1.88966 A9 2.06056 -0.01687 -0.03518 -0.01446 -0.04955 2.01101 A10 1.87522 -0.00325 0.00831 -0.00542 0.00319 1.87842 A11 1.86685 0.00531 0.01027 0.01128 0.02193 1.88877 A12 1.89602 0.00469 0.00343 -0.00665 -0.00324 1.89278 A13 2.04970 -0.00376 0.01049 -0.02945 -0.01896 2.03073 A14 2.14751 0.00342 -0.01246 0.02891 0.01644 2.16396 A15 2.08582 0.00034 0.00201 0.00061 0.00263 2.08844 A16 2.11671 0.00145 -0.00524 0.01350 0.00826 2.12497 A17 2.10802 0.00246 -0.00320 0.01564 0.01244 2.12046 A18 2.05846 -0.00391 0.00843 -0.02915 -0.02072 2.03774 A19 2.00712 0.00009 0.02048 -0.03331 -0.01304 1.99408 A20 2.24110 -0.00976 -0.03442 0.01410 -0.02053 2.22056 A21 2.03461 0.00968 0.01403 0.02006 0.03387 2.06848 A22 2.09355 0.00294 0.00020 0.01365 0.01374 2.10729 A23 2.14603 -0.00096 -0.01211 0.01109 -0.00113 2.14490 A24 2.04353 -0.00198 0.01193 -0.02445 -0.01262 2.03091 D1 -1.11041 -0.00025 0.01483 0.03569 0.05059 -1.05982 D2 -3.12707 -0.00194 -0.00341 0.03376 0.03043 -3.09663 D3 0.99688 0.00005 0.01181 0.05574 0.06749 1.06437 D4 3.08061 0.00182 0.01431 0.06114 0.07542 -3.12716 D5 1.06395 0.00013 -0.00393 0.05921 0.05526 1.11921 D6 -1.09529 0.00212 0.01128 0.08119 0.09231 -1.00297 D7 0.99448 -0.00034 0.01237 0.03925 0.05169 1.04617 D8 -1.02218 -0.00203 -0.00587 0.03731 0.03153 -0.99065 D9 3.10177 -0.00005 0.00934 0.05929 0.06859 -3.11283 D10 0.56086 0.00040 -0.00874 0.04797 0.03922 0.60008 D11 -2.60024 0.00029 -0.00416 0.05173 0.04749 -2.55276 D12 -1.53114 0.00025 -0.00931 0.05128 0.04206 -1.48907 D13 1.59094 0.00015 -0.00473 0.05504 0.05033 1.64127 D14 2.62954 0.00153 -0.00271 0.04584 0.04316 2.67270 D15 -0.53156 0.00142 0.00187 0.04960 0.05142 -0.48014 D16 -2.60247 -0.00127 -0.00364 -0.11680 -0.12063 -2.72310 D17 0.56925 -0.00174 -0.01071 -0.15268 -0.16314 0.40611 D18 -0.49302 -0.00066 -0.00718 -0.09298 -0.10030 -0.59332 D19 2.67870 -0.00113 -0.01424 -0.12886 -0.14281 2.53589 D20 1.52622 0.00066 0.01046 -0.09677 -0.08663 1.43959 D21 -1.58524 0.00019 0.00339 -0.13265 -0.12914 -1.71438 D22 -3.11484 -0.00002 -0.00628 -0.00542 -0.01175 -3.12659 D23 0.02690 0.00026 -0.00631 0.00170 -0.00467 0.02223 D24 0.00686 -0.00017 -0.00161 -0.00189 -0.00345 0.00341 D25 -3.13460 0.00011 -0.00164 0.00522 0.00363 -3.13097 D26 3.11765 0.00017 0.00562 0.01860 0.02454 -3.14100 D27 -0.00992 -0.00080 0.00233 -0.00717 -0.00453 -0.01444 D28 0.00658 -0.00016 -0.00154 -0.01698 -0.01884 -0.01226 D29 -3.12098 -0.00113 -0.00484 -0.04275 -0.04790 3.11430 Item Value Threshold Converged? Maximum Force 0.018218 0.000450 NO RMS Force 0.004181 0.000300 NO Maximum Displacement 0.355190 0.001800 NO RMS Displacement 0.091258 0.001200 NO Predicted change in Energy=-2.008249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525880 -0.994230 0.736007 2 1 0 -0.567651 -2.048364 0.988027 3 6 0 0.154848 -0.845474 -0.647992 4 1 0 1.162204 -1.246989 -0.587812 5 1 0 -1.538901 -0.614414 0.701628 6 6 0 0.258426 -0.236689 1.789398 7 1 0 1.082364 -0.761035 2.240242 8 6 0 -0.005971 0.995830 2.156100 9 1 0 0.581949 1.503107 2.896970 10 1 0 -0.827739 1.543791 1.732085 11 1 0 0.235951 0.213654 -0.875542 12 6 0 -0.562515 -1.531729 -1.800194 13 1 0 0.073407 -1.777959 -2.633129 14 6 0 -1.833616 -1.851804 -1.866275 15 1 0 -2.232521 -2.338034 -2.736331 16 1 0 -2.523895 -1.662130 -1.068503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084647 0.000000 3 C 1.549507 2.155344 0.000000 4 H 2.160095 2.473433 1.086095 0.000000 5 H 1.082429 1.755438 2.177991 3.059211 0.000000 6 C 1.516125 2.146338 2.514401 2.736539 2.134550 7 H 2.214397 2.438813 3.034684 2.870612 3.043002 8 C 2.499461 3.308625 3.358451 3.731477 2.656736 9 H 3.483352 4.192683 4.273757 4.476989 3.715027 10 H 2.743144 3.677614 3.512667 4.138870 2.495083 11 H 2.153244 3.038979 1.086328 1.753343 2.514610 12 C 2.592790 2.835686 1.520896 2.127346 2.837940 13 H 3.510620 3.687390 2.194751 2.377126 3.882522 14 C 3.036030 3.128633 2.539863 3.312885 2.865679 15 H 4.095798 4.089809 3.505485 4.163012 3.907881 16 H 2.773880 2.864504 2.831859 3.740419 2.280633 6 7 8 9 10 6 C 0.000000 7 H 1.075673 0.000000 8 C 1.312814 2.068363 0.000000 9 H 2.087648 2.409989 1.073251 0.000000 10 H 2.086420 3.036270 1.074873 1.829162 0.000000 11 H 2.702817 3.372616 3.140251 4.001781 3.114550 12 C 3.903362 4.429979 4.727637 5.708184 4.691072 13 H 4.687055 5.079554 5.535062 6.450272 5.558883 14 C 4.511006 5.153270 5.256311 6.307050 5.048767 15 H 5.576978 6.183984 6.325192 7.376292 6.083479 16 H 4.235657 4.976432 4.878807 5.948947 4.582376 11 12 13 14 15 11 H 0.000000 12 C 2.130467 0.000000 13 H 2.661213 1.076479 0.000000 14 C 3.087196 1.312445 2.056758 0.000000 15 H 4.008366 2.077354 2.375213 1.073565 0.000000 16 H 3.342537 2.097472 3.034378 1.071868 1.823018 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 10.6982162 1.5671997 1.5047814 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6338993094 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. 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.688781792 A.U. after 11 cycles Convg = 0.6600D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003210969 0.000683396 -0.000336025 2 1 -0.001400425 0.000487029 0.000298961 3 6 -0.004229487 -0.001303506 -0.002154164 4 1 -0.000111815 0.001885503 0.000539564 5 1 -0.000088803 0.000381032 -0.001196780 6 6 -0.001350444 -0.005705724 -0.000554935 7 1 0.001014237 -0.000176937 -0.001193079 8 6 -0.000914960 0.003099133 0.001691014 9 1 -0.000170802 0.000888248 -0.000426568 10 1 -0.000014577 0.000788166 0.000701080 11 1 0.002331093 -0.000262284 0.000221264 12 6 0.007450080 -0.001249552 0.002794913 13 1 -0.000210134 0.001875469 -0.001091056 14 6 -0.003479766 -0.002181033 0.000237637 15 1 -0.001129908 0.000429975 0.000306095 16 1 -0.000905257 0.000361086 0.000162081 ------------------------------------------------------------------- Cartesian Forces: Max 0.007450080 RMS 0.001989916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005644646 RMS 0.001317939 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.62D-03 DEPred=-2.01D-03 R= 1.31D+00 SS= 1.41D+00 RLast= 3.96D-01 DXNew= 8.4853D-01 1.1888D+00 Trust test= 1.31D+00 RLast= 3.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00238 0.00245 0.01251 0.01306 Eigenvalues --- 0.02678 0.02682 0.02683 0.02739 0.03773 Eigenvalues --- 0.04222 0.05331 0.05395 0.08821 0.09634 Eigenvalues --- 0.12411 0.13021 0.15403 0.15999 0.16000 Eigenvalues --- 0.16000 0.16029 0.16315 0.21322 0.22002 Eigenvalues --- 0.22222 0.24306 0.28252 0.28526 0.30902 Eigenvalues --- 0.37112 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37243 0.37876 Eigenvalues --- 0.53926 0.56880 RFO step: Lambda=-2.01678946D-03 EMin= 1.90736156D-03 Quartic linear search produced a step of 0.18649. Iteration 1 RMS(Cart)= 0.11859764 RMS(Int)= 0.00413232 Iteration 2 RMS(Cart)= 0.00801882 RMS(Int)= 0.00010829 Iteration 3 RMS(Cart)= 0.00002847 RMS(Int)= 0.00010705 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04969 -0.00035 0.00094 -0.00002 0.00092 2.05061 R2 2.92814 -0.00108 -0.00203 -0.00323 -0.00526 2.92288 R3 2.04549 0.00025 0.00229 0.00145 0.00374 2.04924 R4 2.86506 -0.00115 -0.00242 -0.00591 -0.00833 2.85673 R5 2.05242 -0.00077 0.00111 -0.00117 -0.00006 2.05236 R6 2.05286 -0.00013 0.00118 0.00074 0.00192 2.05479 R7 2.87408 -0.00229 -0.00881 -0.00931 -0.01812 2.85595 R8 2.03273 0.00036 0.00076 0.00142 0.00218 2.03491 R9 2.48086 0.00525 -0.00103 0.00751 0.00648 2.48734 R10 2.02815 0.00003 0.00019 0.00032 0.00051 2.02867 R11 2.03122 0.00014 0.00061 0.00071 0.00132 2.03254 R12 2.03425 0.00029 0.00107 0.00124 0.00231 2.03656 R13 2.48016 0.00564 -0.00232 0.00842 0.00610 2.48626 R14 2.02874 -0.00002 0.00038 0.00016 0.00054 2.02929 R15 2.02554 0.00077 0.00215 0.00218 0.00433 2.02986 A1 1.89416 -0.00001 -0.00035 0.00009 -0.00029 1.89386 A2 1.88847 -0.00001 -0.00242 -0.00639 -0.00887 1.87960 A3 1.92206 -0.00077 0.00084 -0.00358 -0.00273 1.91933 A4 1.92740 -0.00118 -0.00243 -0.00768 -0.01019 1.91721 A5 1.92340 0.00158 -0.00099 0.01027 0.00927 1.93268 A6 1.90803 0.00036 0.00531 0.00685 0.01220 1.92023 A7 1.89915 0.00079 0.00524 -0.00023 0.00510 1.90425 A8 1.88966 0.00068 0.00058 0.00399 0.00449 1.89416 A9 2.01101 -0.00278 -0.00924 -0.00609 -0.01531 1.99569 A10 1.87842 -0.00147 0.00060 -0.01978 -0.01924 1.85918 A11 1.88877 0.00110 0.00409 0.00473 0.00891 1.89769 A12 1.89278 0.00170 -0.00061 0.01599 0.01529 1.90807 A13 2.03073 -0.00119 -0.00354 -0.00913 -0.01284 2.01789 A14 2.16396 0.00112 0.00307 0.00777 0.01066 2.17462 A15 2.08844 0.00007 0.00049 0.00101 0.00131 2.08976 A16 2.12497 0.00048 0.00154 0.00417 0.00570 2.13067 A17 2.12046 0.00080 0.00232 0.00611 0.00842 2.12888 A18 2.03774 -0.00127 -0.00386 -0.01023 -0.01410 2.02364 A19 1.99408 0.00117 -0.00243 0.00252 -0.00033 1.99376 A20 2.22056 -0.00244 -0.00383 -0.00690 -0.01115 2.20941 A21 2.06848 0.00127 0.00632 0.00499 0.01089 2.07937 A22 2.10729 0.00126 0.00256 0.00891 0.01136 2.11865 A23 2.14490 -0.00019 -0.00021 0.00060 0.00027 2.14517 A24 2.03091 -0.00106 -0.00235 -0.00912 -0.01159 2.01932 D1 -1.05982 -0.00095 0.00944 -0.10879 -0.09931 -1.15913 D2 -3.09663 0.00000 0.00568 -0.08738 -0.08168 3.10487 D3 1.06437 -0.00083 0.01259 -0.10701 -0.09444 0.96993 D4 -3.12716 -0.00023 0.01406 -0.09660 -0.08255 3.07348 D5 1.11921 0.00071 0.01031 -0.07519 -0.06491 1.05429 D6 -1.00297 -0.00012 0.01722 -0.09482 -0.07768 -1.08065 D7 1.04617 -0.00095 0.00964 -0.10688 -0.09719 0.94898 D8 -0.99065 0.00000 0.00588 -0.08547 -0.07956 -1.07021 D9 -3.11283 -0.00083 0.01279 -0.10510 -0.09232 3.07804 D10 0.60008 0.00115 0.00731 0.16750 0.17476 0.77485 D11 -2.55276 0.00066 0.00886 0.13069 0.13959 -2.41317 D12 -1.48907 0.00066 0.00784 0.16316 0.17100 -1.31808 D13 1.64127 0.00017 0.00939 0.12635 0.13582 1.77709 D14 2.67270 0.00089 0.00805 0.16172 0.16968 2.84238 D15 -0.48014 0.00040 0.00959 0.12491 0.13451 -0.34563 D16 -2.72310 -0.00096 -0.02250 -0.16658 -0.18901 -2.91211 D17 0.40611 -0.00018 -0.03042 -0.10674 -0.13716 0.26896 D18 -0.59332 -0.00100 -0.01870 -0.16744 -0.18615 -0.77947 D19 2.53589 -0.00022 -0.02663 -0.10759 -0.13429 2.40160 D20 1.43959 -0.00124 -0.01616 -0.17973 -0.19585 1.24373 D21 -1.71438 -0.00046 -0.02408 -0.11988 -0.14400 -1.85838 D22 -3.12659 0.00070 -0.00219 0.03589 0.03377 -3.09282 D23 0.02223 0.00046 -0.00087 0.02677 0.02597 0.04820 D24 0.00341 0.00018 -0.00064 -0.00213 -0.00284 0.00057 D25 -3.13097 -0.00005 0.00068 -0.01125 -0.01064 3.14158 D26 -3.14100 -0.00084 0.00458 -0.04760 -0.04306 3.09912 D27 -0.01444 -0.00002 -0.00084 -0.01573 -0.01661 -0.03105 D28 -0.01226 -0.00003 -0.00351 0.01448 0.01100 -0.00125 D29 3.11430 0.00079 -0.00893 0.04635 0.03745 -3.13143 Item Value Threshold Converged? Maximum Force 0.005645 0.000450 NO RMS Force 0.001318 0.000300 NO Maximum Displacement 0.374611 0.001800 NO RMS Displacement 0.118316 0.001200 NO Predicted change in Energy=-1.500462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579409 -0.897104 0.677492 2 1 0 -0.750142 -1.938861 0.928714 3 6 0 0.162232 -0.834125 -0.678367 4 1 0 1.155787 -1.256480 -0.560042 5 1 0 -1.547428 -0.416178 0.590346 6 6 0 0.233702 -0.230637 1.763749 7 1 0 1.075929 -0.794624 2.127250 8 6 0 0.005292 0.977509 2.233540 9 1 0 0.635813 1.429254 2.975714 10 1 0 -0.824914 1.572294 1.896136 11 1 0 0.300241 0.210044 -0.948523 12 6 0 -0.539892 -1.554015 -1.806563 13 1 0 0.069311 -1.703457 -2.682908 14 6 0 -1.792306 -1.956822 -1.820667 15 1 0 -2.218256 -2.429031 -2.685967 16 1 0 -2.455501 -1.830237 -0.985225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085136 0.000000 3 C 1.546723 2.153039 0.000000 4 H 2.161377 2.512887 1.086065 0.000000 5 H 1.084410 1.751776 2.169620 3.055630 0.000000 6 C 1.511715 2.140855 2.516592 2.702332 2.140964 7 H 2.202826 2.465826 2.950913 2.727861 3.063869 8 C 2.505461 3.283057 3.433053 3.757452 2.655822 9 H 3.488628 4.177951 4.324289 4.470471 3.723190 10 H 2.764650 3.642760 3.659696 4.237682 2.486189 11 H 2.154875 3.040578 1.087345 1.741715 2.484784 12 C 2.569752 2.770208 1.511306 2.125481 2.838128 13 H 3.516153 3.710894 2.186906 2.426268 3.871062 14 C 2.972359 2.940327 2.526958 3.281906 2.871677 15 H 4.042954 3.932117 3.498701 4.156754 3.903308 16 H 2.674899 2.565777 2.817610 3.681220 2.303602 6 7 8 9 10 6 C 0.000000 7 H 1.076828 0.000000 8 C 1.316241 2.073165 0.000000 9 H 2.094228 2.420583 1.073523 0.000000 10 H 2.094935 3.044489 1.075571 1.821997 0.000000 11 H 2.748644 3.327375 3.286567 4.122950 3.348699 12 C 3.885473 4.320004 4.798778 5.757808 4.854382 13 H 4.687108 4.997687 5.600280 6.492673 5.700686 14 C 4.464578 5.016325 5.317730 6.353467 5.215853 15 H 5.535793 6.057227 6.383591 7.422042 6.240807 16 H 4.165020 4.819854 4.929441 5.989119 4.747449 11 12 13 14 15 11 H 0.000000 12 C 2.134001 0.000000 13 H 2.592857 1.077702 0.000000 14 C 3.136031 1.315672 2.067189 0.000000 15 H 4.040576 2.087082 2.399882 1.073853 0.000000 16 H 3.429024 2.102487 3.045140 1.074158 1.818616 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2024287 1.5631175 1.4840012 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7714988438 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. 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.690176846 A.U. after 11 cycles Convg = 0.5869D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256675 0.000100259 0.001127504 2 1 -0.000207013 0.000151794 0.000440079 3 6 -0.000590471 -0.000868316 0.002969290 4 1 0.000154243 -0.000237112 0.000529815 5 1 0.001144331 0.000713695 0.000011534 6 6 0.000614178 0.000613362 -0.001567887 7 1 0.000072140 0.000310681 -0.000199490 8 6 -0.000827684 0.000631398 0.000477765 9 1 -0.000012092 -0.000741800 0.000381521 10 1 0.000260569 -0.000697866 -0.000315824 11 1 0.000102117 -0.000686914 -0.000527563 12 6 0.001084494 0.002744234 -0.003088090 13 1 -0.001139138 -0.000323305 0.000056059 14 6 -0.002166601 -0.000872258 0.000073807 15 1 0.000764321 -0.000599550 0.000296598 16 1 0.001003281 -0.000238301 -0.000665118 ------------------------------------------------------------------- Cartesian Forces: Max 0.003088090 RMS 0.001001338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003436886 RMS 0.000766139 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.40D-03 DEPred=-1.50D-03 R= 9.30D-01 SS= 1.41D+00 RLast= 6.22D-01 DXNew= 1.4270D+00 1.8647D+00 Trust test= 9.30D-01 RLast= 6.22D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00232 0.00257 0.01267 0.01597 Eigenvalues --- 0.02679 0.02681 0.02702 0.02988 0.03888 Eigenvalues --- 0.04173 0.05277 0.05425 0.08908 0.09567 Eigenvalues --- 0.12474 0.13002 0.15682 0.16000 0.16000 Eigenvalues --- 0.16012 0.16025 0.16321 0.21479 0.21967 Eigenvalues --- 0.22429 0.25428 0.28178 0.28499 0.32883 Eigenvalues --- 0.37110 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37366 0.38940 Eigenvalues --- 0.54214 0.55438 RFO step: Lambda=-1.12072790D-03 EMin= 1.42492795D-03 Quartic linear search produced a step of 0.24336. Iteration 1 RMS(Cart)= 0.11051313 RMS(Int)= 0.00519603 Iteration 2 RMS(Cart)= 0.00799465 RMS(Int)= 0.00010213 Iteration 3 RMS(Cart)= 0.00004530 RMS(Int)= 0.00009824 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05061 -0.00001 0.00022 0.00118 0.00141 2.05202 R2 2.92288 -0.00011 -0.00128 -0.00122 -0.00250 2.92038 R3 2.04924 -0.00071 0.00091 -0.00012 0.00079 2.05002 R4 2.85673 -0.00077 -0.00203 -0.00584 -0.00787 2.84886 R5 2.05236 0.00029 -0.00001 0.00211 0.00209 2.05446 R6 2.05479 -0.00052 0.00047 0.00001 0.00048 2.05526 R7 2.85595 0.00236 -0.00441 0.00264 -0.00177 2.85418 R8 2.03491 -0.00017 0.00053 0.00030 0.00083 2.03574 R9 2.48734 -0.00045 0.00158 -0.00288 -0.00130 2.48603 R10 2.02867 -0.00006 0.00013 0.00013 0.00026 2.02892 R11 2.03254 -0.00049 0.00032 -0.00078 -0.00046 2.03207 R12 2.03656 -0.00064 0.00056 -0.00087 -0.00031 2.03625 R13 2.48626 0.00091 0.00148 -0.00077 0.00071 2.48697 R14 2.02929 -0.00028 0.00013 -0.00041 -0.00028 2.02901 R15 2.02986 -0.00116 0.00105 -0.00199 -0.00093 2.02893 A1 1.89386 0.00031 -0.00007 0.00403 0.00395 1.89781 A2 1.87960 0.00021 -0.00216 0.00295 0.00079 1.88039 A3 1.91933 -0.00002 -0.00067 0.00064 -0.00003 1.91930 A4 1.91721 0.00013 -0.00248 -0.00206 -0.00456 1.91265 A5 1.93268 -0.00029 0.00226 -0.00195 0.00030 1.93298 A6 1.92023 -0.00031 0.00297 -0.00338 -0.00040 1.91983 A7 1.90425 -0.00109 0.00124 -0.00110 0.00008 1.90433 A8 1.89416 -0.00071 0.00109 -0.00316 -0.00205 1.89211 A9 1.99569 0.00344 -0.00373 0.01568 0.01193 2.00763 A10 1.85918 0.00045 -0.00468 -0.00508 -0.00977 1.84941 A11 1.89769 -0.00081 0.00217 0.00112 0.00324 1.90093 A12 1.90807 -0.00146 0.00372 -0.00886 -0.00513 1.90294 A13 2.01789 0.00021 -0.00313 -0.00264 -0.00592 2.01197 A14 2.17462 -0.00015 0.00259 0.00370 0.00614 2.18076 A15 2.08976 -0.00004 0.00032 0.00039 0.00055 2.09031 A16 2.13067 -0.00039 0.00139 -0.00061 0.00075 2.13142 A17 2.12888 -0.00045 0.00205 -0.00061 0.00141 2.13029 A18 2.02364 0.00084 -0.00343 0.00123 -0.00223 2.02140 A19 1.99376 0.00051 -0.00008 0.00113 0.00065 1.99440 A20 2.20941 0.00102 -0.00271 0.00626 0.00315 2.21255 A21 2.07937 -0.00150 0.00265 -0.00541 -0.00316 2.07620 A22 2.11865 -0.00044 0.00276 -0.00044 0.00218 2.12082 A23 2.14517 -0.00007 0.00007 0.00097 0.00089 2.14606 A24 2.01932 0.00052 -0.00282 -0.00020 -0.00317 2.01615 D1 -1.15913 -0.00020 -0.02417 -0.01369 -0.03786 -1.19698 D2 3.10487 0.00023 -0.01988 -0.00533 -0.02521 3.07966 D3 0.96993 0.00030 -0.02298 -0.00222 -0.02520 0.94473 D4 3.07348 -0.00070 -0.02009 -0.01842 -0.03851 3.03497 D5 1.05429 -0.00026 -0.01580 -0.01007 -0.02587 1.02843 D6 -1.08065 -0.00020 -0.01890 -0.00695 -0.02586 -1.10651 D7 0.94898 -0.00021 -0.02365 -0.01152 -0.03517 0.91381 D8 -1.07021 0.00022 -0.01936 -0.00317 -0.02252 -1.09273 D9 3.07804 0.00029 -0.02247 -0.00006 -0.02251 3.05553 D10 0.77485 0.00021 0.04253 0.10531 0.14785 0.92270 D11 -2.41317 0.00070 0.03397 0.14181 0.17577 -2.23739 D12 -1.31808 0.00003 0.04161 0.10113 0.14276 -1.17532 D13 1.77709 0.00051 0.03305 0.13762 0.17068 1.94777 D14 2.84238 0.00026 0.04129 0.10727 0.14856 2.99094 D15 -0.34563 0.00075 0.03273 0.14376 0.17648 -0.16915 D16 -2.91211 -0.00011 -0.04600 -0.12759 -0.17357 -3.08569 D17 0.26896 -0.00085 -0.03338 -0.18726 -0.22070 0.04826 D18 -0.77947 0.00023 -0.04530 -0.11743 -0.16268 -0.94215 D19 2.40160 -0.00052 -0.03268 -0.17710 -0.20980 2.19180 D20 1.24373 -0.00048 -0.04766 -0.12772 -0.17533 1.06841 D21 -1.85838 -0.00123 -0.03504 -0.18738 -0.22245 -2.08083 D22 -3.09282 -0.00075 0.00822 -0.03686 -0.02866 -3.12148 D23 0.04820 -0.00035 0.00632 -0.02137 -0.01506 0.03314 D24 0.00057 -0.00023 -0.00069 0.00097 0.00028 0.00085 D25 3.14158 0.00016 -0.00259 0.01646 0.01388 -3.12772 D26 3.09912 0.00115 -0.01048 0.05842 0.04789 -3.13618 D27 -0.03105 0.00020 -0.00404 0.02113 0.01703 -0.01402 D28 -0.00125 0.00033 0.00268 -0.00402 -0.00129 -0.00255 D29 -3.13143 -0.00063 0.00911 -0.04132 -0.03215 3.11961 Item Value Threshold Converged? Maximum Force 0.003437 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.373533 0.001800 NO RMS Displacement 0.114765 0.001200 NO Predicted change in Energy=-8.361343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613615 -0.799408 0.637309 2 1 0 -0.903576 -1.810711 0.906240 3 6 0 0.165556 -0.844495 -0.696527 4 1 0 1.122413 -1.334143 -0.533401 5 1 0 -1.520791 -0.218513 0.509088 6 6 0 0.233060 -0.198691 1.730465 7 1 0 1.083868 -0.787868 2.029630 8 6 0 0.011759 0.965742 2.301254 9 1 0 0.655983 1.358798 3.064947 10 1 0 -0.832717 1.578087 2.040065 11 1 0 0.398313 0.175699 -0.993003 12 6 0 -0.551021 -1.536037 -1.832090 13 1 0 0.024443 -1.608512 -2.740205 14 6 0 -1.764914 -2.043682 -1.804750 15 1 0 -2.191945 -2.523865 -2.664930 16 1 0 -2.386355 -2.024871 -0.929415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085880 0.000000 3 C 1.545400 2.155338 0.000000 4 H 2.161087 2.530675 1.087171 0.000000 5 H 1.084826 1.753219 2.165439 3.052530 0.000000 6 C 1.507550 2.137732 2.512351 2.684266 2.137322 7 H 2.195482 2.501629 2.877227 2.620883 3.069277 8 C 2.505106 3.239228 3.505325 3.815533 2.638755 9 H 3.487571 4.139810 4.386765 4.518583 3.709268 10 H 2.769153 3.574148 3.788718 4.350441 2.458680 11 H 2.152383 3.041031 1.087598 1.736427 2.468733 12 C 2.577687 2.774561 1.510369 2.127847 2.856122 13 H 3.531200 3.768112 2.186379 2.480081 3.857169 14 C 2.972770 2.854057 2.528422 3.233640 2.957141 15 H 4.045944 3.862866 3.500386 4.116287 3.979884 16 H 2.664393 2.369415 2.821307 3.597969 2.466053 6 7 8 9 10 6 C 0.000000 7 H 1.077267 0.000000 8 C 1.315553 2.073245 0.000000 9 H 2.094153 2.421392 1.073659 0.000000 10 H 2.094916 3.044856 1.075326 1.820631 0.000000 11 H 2.754043 3.245729 3.409651 4.234746 3.561127 12 C 3.885237 4.259753 4.864170 5.815315 4.977017 13 H 4.692335 4.954509 5.660676 6.550081 5.808624 14 C 4.460228 4.939139 5.391889 6.414948 5.363655 15 H 5.532321 5.981933 6.457294 7.484467 6.388308 16 H 4.155867 4.725312 5.013177 6.054747 4.920661 11 12 13 14 15 11 H 0.000000 12 C 2.129634 0.000000 13 H 2.525055 1.077537 0.000000 14 C 3.203769 1.316050 2.065490 0.000000 15 H 4.097855 2.088554 2.399149 1.073704 0.000000 16 H 3.549778 2.102910 3.043725 1.073664 1.816260 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 11.6787651 1.5430603 1.4554732 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5061431574 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. 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.690815987 A.U. after 11 cycles Convg = 0.5088D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001572748 -0.000089776 -0.001593952 2 1 0.000642844 0.000296210 0.001018686 3 6 0.000380082 0.002388423 0.001748029 4 1 -0.000335354 -0.001254019 -0.000169650 5 1 0.000559533 -0.000243462 -0.000102394 6 6 0.000915971 -0.000796162 0.000676019 7 1 0.000259801 0.000696225 -0.000123751 8 6 -0.001198555 0.001307625 0.001240673 9 1 0.000392474 -0.000760660 -0.000155421 10 1 0.000409132 -0.000519640 -0.000910676 11 1 -0.000399633 -0.000438624 -0.000200273 12 6 0.000997310 -0.001077219 -0.001309247 13 1 -0.000878201 0.000728879 -0.000044264 14 6 -0.001314304 -0.001919852 0.000885532 15 1 0.000671803 0.000550069 -0.000419475 16 1 0.000469845 0.001131981 -0.000539837 ------------------------------------------------------------------- Cartesian Forces: Max 0.002388423 RMS 0.000927087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001366877 RMS 0.000514487 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -6.39D-04 DEPred=-8.36D-04 R= 7.64D-01 SS= 1.41D+00 RLast= 6.31D-01 DXNew= 2.4000D+00 1.8930D+00 Trust test= 7.64D-01 RLast= 6.31D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00159 0.00230 0.00349 0.01267 0.01640 Eigenvalues --- 0.02676 0.02682 0.02706 0.03214 0.03898 Eigenvalues --- 0.04191 0.05313 0.05386 0.08911 0.09673 Eigenvalues --- 0.12522 0.13069 0.15670 0.15986 0.16000 Eigenvalues --- 0.16002 0.16026 0.16274 0.21449 0.21882 Eigenvalues --- 0.22454 0.24874 0.28330 0.28456 0.31762 Eigenvalues --- 0.37079 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37306 0.38036 Eigenvalues --- 0.54135 0.55368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.69506928D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98893 0.01107 Iteration 1 RMS(Cart)= 0.06039397 RMS(Int)= 0.00132825 Iteration 2 RMS(Cart)= 0.00225372 RMS(Int)= 0.00003400 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00003397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003397 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05202 -0.00020 -0.00002 0.00028 0.00026 2.05228 R2 2.92038 -0.00017 0.00003 -0.00123 -0.00120 2.91918 R3 2.05002 -0.00059 -0.00001 -0.00073 -0.00074 2.04929 R4 2.84886 0.00094 0.00009 0.00067 0.00076 2.84962 R5 2.05446 0.00024 -0.00002 0.00171 0.00168 2.05614 R6 2.05526 -0.00044 -0.00001 -0.00054 -0.00054 2.05472 R7 2.85418 0.00137 0.00002 0.00252 0.00254 2.85673 R8 2.03574 -0.00021 -0.00001 -0.00016 -0.00017 2.03557 R9 2.48603 0.00017 0.00001 -0.00121 -0.00120 2.48484 R10 2.02892 -0.00015 0.00000 -0.00026 -0.00026 2.02866 R11 2.03207 -0.00040 0.00001 -0.00097 -0.00096 2.03111 R12 2.03625 -0.00048 0.00000 -0.00105 -0.00105 2.03520 R13 2.48697 0.00025 -0.00001 -0.00091 -0.00092 2.48606 R14 2.02901 -0.00018 0.00000 -0.00039 -0.00039 2.02862 R15 2.02893 -0.00069 0.00001 -0.00166 -0.00165 2.02728 A1 1.89781 0.00055 -0.00004 0.00579 0.00575 1.90356 A2 1.88039 0.00021 -0.00001 0.00294 0.00292 1.88331 A3 1.91930 -0.00076 0.00000 -0.00698 -0.00698 1.91232 A4 1.91265 -0.00021 0.00005 -0.00113 -0.00108 1.91157 A5 1.93298 0.00024 0.00000 0.00002 0.00001 1.93299 A6 1.91983 -0.00002 0.00000 -0.00049 -0.00049 1.91934 A7 1.90433 -0.00030 0.00000 -0.00073 -0.00072 1.90362 A8 1.89211 -0.00015 0.00002 0.00119 0.00122 1.89333 A9 2.00763 0.00133 -0.00013 0.00763 0.00750 2.01513 A10 1.84941 0.00058 0.00011 0.00367 0.00376 1.85317 A11 1.90093 -0.00078 -0.00004 -0.00594 -0.00598 1.89495 A12 1.90294 -0.00072 0.00006 -0.00602 -0.00598 1.89696 A13 2.01197 0.00082 0.00007 0.00190 0.00196 2.01393 A14 2.18076 -0.00068 -0.00007 -0.00051 -0.00058 2.18018 A15 2.09031 -0.00014 -0.00001 -0.00137 -0.00138 2.08893 A16 2.13142 -0.00059 -0.00001 -0.00282 -0.00286 2.12857 A17 2.13029 -0.00056 -0.00002 -0.00250 -0.00255 2.12774 A18 2.02140 0.00115 0.00002 0.00548 0.00547 2.02688 A19 1.99440 0.00018 -0.00001 -0.00035 -0.00042 1.99398 A20 2.21255 0.00033 -0.00003 0.00334 0.00323 2.21579 A21 2.07620 -0.00051 0.00004 -0.00285 -0.00288 2.07332 A22 2.12082 -0.00077 -0.00002 -0.00381 -0.00398 2.11685 A23 2.14606 -0.00021 -0.00001 -0.00028 -0.00043 2.14563 A24 2.01615 0.00101 0.00004 0.00459 0.00449 2.02064 D1 -1.19698 0.00076 0.00042 0.08344 0.08386 -1.11312 D2 3.07966 0.00031 0.00028 0.07884 0.07913 -3.12440 D3 0.94473 0.00045 0.00028 0.08051 0.08079 1.02552 D4 3.03497 0.00030 0.00043 0.07719 0.07761 3.11258 D5 1.02843 -0.00014 0.00029 0.07259 0.07288 1.10131 D6 -1.10651 -0.00001 0.00029 0.07426 0.07454 -1.03197 D7 0.91381 0.00032 0.00039 0.07855 0.07893 0.99275 D8 -1.09273 -0.00013 0.00025 0.07395 0.07420 -1.01853 D9 3.05553 0.00001 0.00025 0.07561 0.07586 3.13139 D10 0.92270 0.00031 -0.00164 0.08263 0.08099 1.00369 D11 -2.23739 0.00025 -0.00195 0.08353 0.08159 -2.15581 D12 -1.17532 -0.00003 -0.00158 0.07994 0.07836 -1.09697 D13 1.94777 -0.00010 -0.00189 0.08084 0.07895 2.02672 D14 2.99094 0.00009 -0.00164 0.08167 0.08003 3.07097 D15 -0.16915 0.00002 -0.00195 0.08257 0.08062 -0.08853 D16 -3.08569 -0.00019 0.00192 -0.07381 -0.07190 3.12560 D17 0.04826 0.00025 0.00244 -0.05173 -0.04928 -0.00102 D18 -0.94215 -0.00024 0.00180 -0.07397 -0.07219 -1.01433 D19 2.19180 0.00019 0.00232 -0.05189 -0.04957 2.14223 D20 1.06841 -0.00037 0.00194 -0.07608 -0.07414 0.99427 D21 -2.08083 0.00007 0.00246 -0.05401 -0.05152 -2.13235 D22 -3.12148 0.00001 0.00032 -0.00448 -0.00416 -3.12564 D23 0.03314 -0.00051 0.00017 -0.01985 -0.01969 0.01345 D24 0.00085 -0.00005 0.00000 -0.00351 -0.00352 -0.00267 D25 -3.12772 -0.00057 -0.00015 -0.01888 -0.01904 3.13642 D26 -3.13618 -0.00053 -0.00053 -0.01709 -0.01761 3.12940 D27 -0.01402 0.00059 -0.00019 0.01537 0.01519 0.00118 D28 -0.00255 -0.00007 0.00001 0.00592 0.00593 0.00338 D29 3.11961 0.00105 0.00036 0.03839 0.03873 -3.12484 Item Value Threshold Converged? Maximum Force 0.001367 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.201547 0.001800 NO RMS Displacement 0.059872 0.001200 NO Predicted change in Energy=-1.846797D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591414 -0.811808 0.645869 2 1 0 -0.870387 -1.814478 0.956133 3 6 0 0.186296 -0.893867 -0.686320 4 1 0 1.112788 -1.440797 -0.523965 5 1 0 -1.502684 -0.242559 0.499086 6 6 0 0.251252 -0.167574 1.717688 7 1 0 1.148640 -0.701209 1.982718 8 6 0 -0.026626 0.973448 2.309181 9 1 0 0.615777 1.396506 3.058038 10 1 0 -0.909334 1.537702 2.069022 11 1 0 0.475859 0.112507 -0.978912 12 6 0 -0.557601 -1.536978 -1.834495 13 1 0 -0.003422 -1.570008 -2.757364 14 6 0 -1.778883 -2.025475 -1.810945 15 1 0 -2.224683 -2.454580 -2.688172 16 1 0 -2.395117 -2.013300 -0.932887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086019 0.000000 3 C 1.544763 2.159110 0.000000 4 H 2.160658 2.502661 1.088062 0.000000 5 H 1.084437 1.754885 2.163803 3.053376 0.000000 6 C 1.507952 2.133151 2.512165 2.718152 2.137031 7 H 2.197086 2.523830 2.843762 2.613759 3.072628 8 C 2.504542 3.211729 3.536273 3.892758 2.633223 9 H 3.486046 4.115472 4.410269 4.596527 3.704408 10 H 2.765256 3.532302 3.834690 4.436668 2.446649 11 H 2.152520 3.044676 1.087311 1.739370 2.495031 12 C 2.584419 2.821781 1.511715 2.125309 2.830955 13 H 3.535900 3.821185 2.186866 2.500138 3.822875 14 C 2.986470 2.920035 2.531254 3.218684 2.931096 15 H 4.059814 3.940153 3.500865 4.104907 3.946256 16 H 2.681305 2.435719 2.824468 3.577761 2.445917 6 7 8 9 10 6 C 0.000000 7 H 1.077179 0.000000 8 C 1.314919 2.071788 0.000000 9 H 2.091832 2.416747 1.073521 0.000000 10 H 2.092454 3.042274 1.074817 1.823198 0.000000 11 H 2.720394 3.144204 3.435879 4.238537 3.638660 12 C 3.891981 4.263905 4.873831 5.824004 4.981448 13 H 4.696570 4.954839 5.669178 6.557630 5.811415 14 C 4.474873 4.971514 5.388820 6.414931 5.339148 15 H 5.547274 6.022527 6.446422 7.477834 6.348177 16 H 4.175586 4.772897 5.004140 6.051424 4.881457 11 12 13 14 15 11 H 0.000000 12 C 2.126232 0.000000 13 H 2.494686 1.076983 0.000000 14 C 3.216692 1.315565 2.062867 0.000000 15 H 4.099321 2.085646 2.391915 1.073497 0.000000 16 H 3.572629 2.101486 3.040629 1.072790 1.817911 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 11.5497611 1.5401370 1.4489876 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3348550245 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. 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.690928026 A.U. after 11 cycles Convg = 0.2858D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000959026 -0.000299812 -0.001587166 2 1 0.000044851 -0.000040882 -0.000075326 3 6 0.001053356 0.000992854 0.000634062 4 1 -0.000322536 -0.000241481 0.000053779 5 1 0.000316211 -0.000156543 0.000239962 6 6 0.001124429 -0.001124501 0.000047957 7 1 -0.000160780 0.000024574 0.000282940 8 6 -0.000381947 0.001924755 0.000474105 9 1 0.000069639 -0.000356066 0.000014215 10 1 -0.000068082 -0.000326732 -0.000048114 11 1 -0.000351895 -0.000273405 0.000018429 12 6 0.000303678 0.000793061 -0.000732347 13 1 0.000282623 -0.000557144 0.000254963 14 6 -0.001822102 0.000189660 0.000097992 15 1 0.000382762 -0.000214901 -0.000059689 16 1 0.000488818 -0.000333437 0.000384238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001924755 RMS 0.000634308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001356114 RMS 0.000383047 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.12D-04 DEPred=-1.85D-04 R= 6.07D-01 SS= 1.41D+00 RLast= 3.45D-01 DXNew= 3.1837D+00 1.0363D+00 Trust test= 6.07D-01 RLast= 3.45D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00232 0.00353 0.01269 0.01684 Eigenvalues --- 0.02666 0.02682 0.02684 0.03669 0.03985 Eigenvalues --- 0.04198 0.05179 0.05375 0.08830 0.09710 Eigenvalues --- 0.12556 0.13106 0.14715 0.15985 0.16000 Eigenvalues --- 0.16001 0.16035 0.16276 0.21350 0.21887 Eigenvalues --- 0.22454 0.25649 0.28019 0.28412 0.32240 Eigenvalues --- 0.36955 0.37213 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37338 0.37976 Eigenvalues --- 0.54254 0.55654 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.33516122D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72080 0.25615 0.02305 Iteration 1 RMS(Cart)= 0.01627586 RMS(Int)= 0.00012555 Iteration 2 RMS(Cart)= 0.00019574 RMS(Int)= 0.00000522 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000522 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05228 0.00000 -0.00011 -0.00025 -0.00036 2.05192 R2 2.91918 -0.00057 0.00039 -0.00165 -0.00126 2.91792 R3 2.04929 -0.00038 0.00019 -0.00143 -0.00124 2.04805 R4 2.84962 0.00093 -0.00003 0.00372 0.00369 2.85330 R5 2.05614 -0.00015 -0.00052 -0.00007 -0.00059 2.05555 R6 2.05472 -0.00035 0.00014 -0.00123 -0.00109 2.05363 R7 2.85673 0.00027 -0.00067 0.00283 0.00216 2.85889 R8 2.03557 -0.00008 0.00003 -0.00041 -0.00039 2.03519 R9 2.48484 0.00136 0.00036 0.00204 0.00240 2.48724 R10 2.02866 -0.00009 0.00007 -0.00035 -0.00028 2.02838 R11 2.03111 -0.00010 0.00028 -0.00065 -0.00038 2.03074 R12 2.03520 -0.00006 0.00030 -0.00067 -0.00037 2.03484 R13 2.48606 0.00102 0.00024 0.00167 0.00191 2.48796 R14 2.02862 -0.00002 0.00012 -0.00025 -0.00014 2.02848 R15 2.02728 0.00003 0.00048 -0.00072 -0.00024 2.02704 A1 1.90356 -0.00017 -0.00170 0.00118 -0.00052 1.90304 A2 1.88331 0.00006 -0.00083 0.00120 0.00037 1.88368 A3 1.91232 -0.00014 0.00195 -0.00361 -0.00166 1.91065 A4 1.91157 0.00000 0.00041 0.00086 0.00127 1.91284 A5 1.93299 0.00044 -0.00001 0.00150 0.00149 1.93448 A6 1.91934 -0.00019 0.00015 -0.00112 -0.00098 1.91836 A7 1.90362 0.00025 0.00020 -0.00138 -0.00121 1.90241 A8 1.89333 0.00037 -0.00029 0.00294 0.00265 1.89598 A9 2.01513 -0.00121 -0.00237 -0.00243 -0.00481 2.01032 A10 1.85317 0.00004 -0.00083 0.00525 0.00443 1.85760 A11 1.89495 0.00025 0.00159 -0.00398 -0.00240 1.89255 A12 1.89696 0.00040 0.00179 0.00031 0.00211 1.89907 A13 2.01393 0.00035 -0.00041 0.00327 0.00286 2.01680 A14 2.18018 -0.00035 0.00002 -0.00250 -0.00247 2.17771 A15 2.08893 0.00000 0.00037 -0.00072 -0.00035 2.08859 A16 2.12857 -0.00024 0.00078 -0.00257 -0.00178 2.12678 A17 2.12774 -0.00016 0.00068 -0.00219 -0.00150 2.12624 A18 2.02688 0.00040 -0.00148 0.00476 0.00329 2.03016 A19 1.99398 0.00028 0.00010 0.00144 0.00154 1.99552 A20 2.21579 -0.00073 -0.00098 -0.00168 -0.00266 2.21313 A21 2.07332 0.00045 0.00088 0.00034 0.00121 2.07453 A22 2.11685 -0.00014 0.00106 -0.00267 -0.00159 2.11525 A23 2.14563 -0.00033 0.00010 -0.00198 -0.00187 2.14375 A24 2.02064 0.00048 -0.00118 0.00471 0.00354 2.02418 D1 -1.11312 0.00018 -0.02254 0.01166 -0.01088 -1.12400 D2 -3.12440 -0.00021 -0.02151 0.00459 -0.01692 -3.14132 D3 1.02552 -0.00017 -0.02198 0.00360 -0.01837 1.00714 D4 3.11258 0.00020 -0.02078 0.00903 -0.01176 3.10082 D5 1.10131 -0.00018 -0.01975 0.00195 -0.01780 1.08350 D6 -1.03197 -0.00014 -0.02022 0.00096 -0.01925 -1.05122 D7 0.99275 0.00016 -0.02123 0.00889 -0.01234 0.98040 D8 -1.01853 -0.00022 -0.02020 0.00181 -0.01839 -1.03692 D9 3.13139 -0.00019 -0.02066 0.00082 -0.01984 3.11155 D10 1.00369 -0.00009 -0.02602 -0.00065 -0.02668 0.97701 D11 -2.15581 0.00001 -0.02683 0.00318 -0.02365 -2.17946 D12 -1.09697 -0.00006 -0.02517 -0.00073 -0.02590 -1.12286 D13 2.02672 0.00004 -0.02598 0.00310 -0.02287 2.00385 D14 3.07097 -0.00022 -0.02577 -0.00205 -0.02782 3.04315 D15 -0.08853 -0.00011 -0.02658 0.00179 -0.02479 -0.11332 D16 3.12560 0.00029 0.02408 0.00504 0.02911 -3.12847 D17 -0.00102 -0.00009 0.01885 -0.00361 0.01524 0.01421 D18 -1.01433 -0.00005 0.02390 -0.00161 0.02230 -0.99203 D19 2.14223 -0.00043 0.01868 -0.01026 0.00843 2.15065 D20 0.99427 0.00035 0.02474 0.00264 0.02738 1.02165 D21 -2.13235 -0.00004 0.01951 -0.00600 0.01351 -2.11885 D22 -3.12564 -0.00018 0.00182 -0.00576 -0.00394 -3.12958 D23 0.01345 0.00008 0.00584 -0.00549 0.00035 0.01381 D24 -0.00267 -0.00007 0.00098 -0.00174 -0.00077 -0.00343 D25 3.13642 0.00019 0.00500 -0.00147 0.00353 3.13995 D26 3.12940 0.00047 0.00381 0.00800 0.01181 3.14120 D27 0.00118 -0.00029 -0.00464 0.00263 -0.00201 -0.00083 D28 0.00338 0.00007 -0.00162 -0.00101 -0.00263 0.00075 D29 -3.12484 -0.00069 -0.01007 -0.00637 -0.01644 -3.14128 Item Value Threshold Converged? Maximum Force 0.001356 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.046030 0.001800 NO RMS Displacement 0.016298 0.001200 NO Predicted change in Energy=-4.195686D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.594181 -0.809285 0.640709 2 1 0 -0.872428 -1.815095 0.940633 3 6 0 0.183349 -0.877953 -0.691570 4 1 0 1.114672 -1.416439 -0.530730 5 1 0 -1.505032 -0.238828 0.501031 6 6 0 0.248229 -0.176455 1.722226 7 1 0 1.132527 -0.723712 2.002228 8 6 0 -0.020008 0.971565 2.307419 9 1 0 0.618588 1.383999 3.065193 10 1 0 -0.891532 1.546857 2.053861 11 1 0 0.458652 0.131458 -0.985321 12 6 0 -0.557186 -1.534157 -1.836009 13 1 0 0.002139 -1.586173 -2.754662 14 6 0 -1.778027 -2.026141 -1.806558 15 1 0 -2.218011 -2.474280 -2.677089 16 1 0 -2.391290 -2.007831 -0.926686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085831 0.000000 3 C 1.544097 2.158005 0.000000 4 H 2.158955 2.504476 1.087750 0.000000 5 H 1.083780 1.754439 2.163655 3.051908 0.000000 6 C 1.509902 2.133518 2.514501 2.713686 2.137552 7 H 2.200586 2.517528 2.860293 2.626036 3.073340 8 C 2.505798 3.218727 3.529307 3.878809 2.633132 9 H 3.487037 4.119598 4.406714 4.584672 3.703816 10 H 2.763479 3.541520 3.817389 4.414305 2.444654 11 H 2.153470 3.044691 1.086734 1.741551 2.490463 12 C 2.580880 2.808565 1.512857 2.124316 2.835144 13 H 3.533794 3.804271 2.188782 2.492472 3.832289 14 C 2.978481 2.900294 2.531507 3.219810 2.931549 15 H 4.051767 3.915741 3.501011 4.102762 3.950446 16 H 2.668865 2.414740 2.821466 3.577471 2.439918 6 7 8 9 10 6 C 0.000000 7 H 1.076975 0.000000 8 C 1.316189 2.072545 0.000000 9 H 2.091828 2.415879 1.073372 0.000000 10 H 2.092568 3.042197 1.074619 1.824768 0.000000 11 H 2.733111 3.179760 3.431769 4.242771 3.614274 12 C 3.892695 4.271301 4.871878 5.824076 4.973481 13 H 4.700041 4.964839 5.671612 6.562976 5.808306 14 C 4.469828 4.967343 5.385321 6.411457 5.334325 15 H 5.542229 6.015530 6.445959 7.477059 6.349092 16 H 4.163860 4.758654 4.995920 6.041438 4.875319 11 12 13 14 15 11 H 0.000000 12 C 2.128349 0.000000 13 H 2.507834 1.076789 0.000000 14 C 3.214405 1.316574 2.064331 0.000000 15 H 4.100790 2.085566 2.392450 1.073423 0.000000 16 H 3.564010 2.101231 3.041019 1.072662 1.819756 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 11.5481507 1.5416698 1.4512778 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3486562487 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. 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.690968795 A.U. after 10 cycles Convg = 0.6136D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199575 0.000161688 -0.000252412 2 1 0.000014170 -0.000068180 -0.000075181 3 6 0.000127303 -0.000035982 0.000195515 4 1 0.000010557 0.000045896 -0.000044097 5 1 -0.000021307 0.000063694 0.000111966 6 6 -0.000143073 0.000200046 0.000160457 7 1 -0.000067682 -0.000065044 -0.000019024 8 6 0.000045318 -0.000086003 -0.000158674 9 1 0.000025529 -0.000000181 -0.000024371 10 1 -0.000034099 -0.000050517 0.000044275 11 1 -0.000029937 -0.000081075 0.000084262 12 6 -0.000307244 -0.000215606 0.000008295 13 1 0.000020516 0.000085217 -0.000026960 14 6 0.000137534 -0.000017472 -0.000000517 15 1 -0.000003567 0.000040105 -0.000014666 16 1 0.000026405 0.000023412 0.000011134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307244 RMS 0.000106109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000188422 RMS 0.000067479 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -4.08D-05 DEPred=-4.20D-05 R= 9.72D-01 SS= 1.41D+00 RLast= 9.75D-02 DXNew= 3.1837D+00 2.9236D-01 Trust test= 9.72D-01 RLast= 9.75D-02 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00227 0.00356 0.01268 0.01711 Eigenvalues --- 0.02681 0.02682 0.02730 0.03850 0.03994 Eigenvalues --- 0.04192 0.05132 0.05371 0.08803 0.09675 Eigenvalues --- 0.12559 0.13100 0.14619 0.15989 0.16000 Eigenvalues --- 0.16010 0.16050 0.16280 0.21426 0.21902 Eigenvalues --- 0.22107 0.25138 0.27748 0.28530 0.32220 Eigenvalues --- 0.36876 0.37210 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37268 0.37328 0.37985 Eigenvalues --- 0.54282 0.56763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-8.14408038D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92555 0.04656 0.03577 -0.00788 Iteration 1 RMS(Cart)= 0.00625225 RMS(Int)= 0.00002277 Iteration 2 RMS(Cart)= 0.00002998 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05192 0.00004 0.00003 0.00015 0.00018 2.05210 R2 2.91792 -0.00019 0.00011 -0.00083 -0.00073 2.91719 R3 2.04805 0.00004 0.00012 0.00000 0.00012 2.04816 R4 2.85330 -0.00010 -0.00036 0.00009 -0.00027 2.85304 R5 2.05555 -0.00002 0.00001 0.00004 0.00005 2.05560 R6 2.05363 -0.00011 0.00010 -0.00033 -0.00023 2.05340 R7 2.85889 0.00012 -0.00025 0.00050 0.00025 2.85914 R8 2.03519 -0.00003 0.00004 -0.00009 -0.00005 2.03514 R9 2.48724 -0.00019 -0.00016 -0.00027 -0.00042 2.48682 R10 2.02838 0.00000 0.00003 -0.00004 -0.00001 2.02837 R11 2.03074 -0.00001 0.00005 -0.00008 -0.00003 2.03071 R12 2.03484 0.00003 0.00005 0.00004 0.00009 2.03493 R13 2.48796 -0.00017 -0.00011 -0.00032 -0.00043 2.48753 R14 2.02848 0.00000 0.00002 -0.00002 0.00000 2.02848 R15 2.02704 -0.00001 0.00006 -0.00006 0.00000 2.02704 A1 1.90304 -0.00013 -0.00009 -0.00068 -0.00077 1.90227 A2 1.88368 0.00003 -0.00010 0.00015 0.00004 1.88372 A3 1.91065 0.00003 0.00032 -0.00019 0.00013 1.91078 A4 1.91284 0.00007 -0.00010 0.00078 0.00068 1.91352 A5 1.93448 0.00014 -0.00011 0.00084 0.00073 1.93521 A6 1.91836 -0.00014 0.00008 -0.00092 -0.00084 1.91752 A7 1.90241 0.00012 0.00011 0.00101 0.00112 1.90353 A8 1.89598 -0.00005 -0.00025 -0.00052 -0.00077 1.89521 A9 2.01032 -0.00015 0.00024 -0.00105 -0.00081 2.00951 A10 1.85760 -0.00003 -0.00051 0.00071 0.00020 1.85780 A11 1.89255 0.00003 0.00037 -0.00008 0.00029 1.89284 A12 1.89907 0.00009 -0.00003 0.00008 0.00005 1.89912 A13 2.01680 -0.00007 -0.00031 -0.00017 -0.00049 2.01631 A14 2.17771 0.00000 0.00025 -0.00016 0.00009 2.17780 A15 2.08859 0.00008 0.00007 0.00033 0.00040 2.08898 A16 2.12678 -0.00001 0.00022 -0.00035 -0.00013 2.12665 A17 2.12624 -0.00001 0.00019 -0.00025 -0.00006 2.12618 A18 2.03016 0.00002 -0.00041 0.00060 0.00019 2.03035 A19 1.99552 -0.00005 -0.00010 -0.00037 -0.00047 1.99506 A20 2.21313 0.00001 0.00013 -0.00001 0.00012 2.21325 A21 2.07453 0.00004 -0.00003 0.00038 0.00034 2.07488 A22 2.11525 0.00001 0.00025 -0.00026 -0.00001 2.11524 A23 2.14375 -0.00004 0.00016 -0.00041 -0.00025 2.14350 A24 2.02418 0.00003 -0.00041 0.00068 0.00027 2.02445 D1 -1.12400 -0.00003 -0.00183 0.00149 -0.00034 -1.12434 D2 -3.14132 -0.00003 -0.00115 0.00039 -0.00075 3.14111 D3 1.00714 0.00000 -0.00108 0.00143 0.00034 1.00748 D4 3.10082 -0.00002 -0.00159 0.00126 -0.00033 3.10049 D5 1.08350 -0.00002 -0.00091 0.00016 -0.00075 1.08276 D6 -1.05122 0.00000 -0.00085 0.00119 0.00035 -1.05087 D7 0.98040 0.00002 -0.00156 0.00135 -0.00021 0.98019 D8 -1.03692 0.00001 -0.00088 0.00025 -0.00063 -1.03755 D9 3.11155 0.00004 -0.00082 0.00128 0.00046 3.11201 D10 0.97701 -0.00001 0.00089 -0.00617 -0.00528 0.97174 D11 -2.17946 -0.00002 0.00087 -0.00649 -0.00562 -2.18508 D12 -1.12286 0.00004 0.00087 -0.00574 -0.00487 -1.12774 D13 2.00385 0.00003 0.00085 -0.00606 -0.00522 1.99863 D14 3.04315 -0.00004 0.00101 -0.00666 -0.00565 3.03750 D15 -0.11332 -0.00005 0.00099 -0.00698 -0.00599 -0.11932 D16 -3.12847 -0.00010 -0.00153 -0.01120 -0.01273 -3.14120 D17 0.01421 -0.00007 -0.00150 -0.00968 -0.01118 0.00303 D18 -0.99203 -0.00003 -0.00093 -0.01067 -0.01160 -1.00364 D19 2.15065 0.00001 -0.00090 -0.00916 -0.01006 2.14060 D20 1.02165 0.00000 -0.00135 -0.00984 -0.01119 1.01046 D21 -2.11885 0.00003 -0.00132 -0.00832 -0.00964 -2.12849 D22 -3.12958 0.00003 0.00018 0.00062 0.00080 -3.12878 D23 0.01381 0.00007 0.00040 0.00176 0.00217 0.01597 D24 -0.00343 0.00002 0.00016 0.00028 0.00044 -0.00300 D25 3.13995 0.00006 0.00038 0.00142 0.00180 -3.14143 D26 3.14120 -0.00005 -0.00001 -0.00177 -0.00178 3.13942 D27 -0.00083 -0.00001 -0.00014 -0.00071 -0.00085 -0.00167 D28 0.00075 -0.00002 0.00002 -0.00020 -0.00018 0.00057 D29 -3.14128 0.00002 -0.00011 0.00087 0.00076 -3.14052 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.025519 0.001800 NO RMS Displacement 0.006253 0.001200 NO Predicted change in Energy=-2.102349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595458 -0.808068 0.639942 2 1 0 -0.876110 -1.813796 0.938236 3 6 0 0.183543 -0.877748 -0.690979 4 1 0 1.113862 -1.418061 -0.530274 5 1 0 -1.505014 -0.235484 0.500051 6 6 0 0.245966 -0.177860 1.723558 7 1 0 1.125938 -0.729811 2.007850 8 6 0 -0.017944 0.972733 2.305156 9 1 0 0.620365 1.383248 3.064207 10 1 0 -0.886075 1.551577 2.048130 11 1 0 0.460527 0.131446 -0.983430 12 6 0 -0.558153 -1.531385 -1.836309 13 1 0 -0.002552 -1.573233 -2.757794 14 6 0 -1.775855 -2.030363 -1.804866 15 1 0 -2.217450 -2.474328 -2.676719 16 1 0 -2.385131 -2.021335 -0.922083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085925 0.000000 3 C 1.543712 2.157172 0.000000 4 H 2.159461 2.504618 1.087776 0.000000 5 H 1.083842 1.754592 2.163858 3.052633 0.000000 6 C 1.509762 2.133559 2.514702 2.714977 2.136872 7 H 2.200114 2.515411 2.862458 2.629811 3.072413 8 C 2.505536 3.220196 3.527279 3.877698 2.632407 9 H 3.486711 4.120714 4.405035 4.583794 3.703030 10 H 2.763219 3.543685 3.814239 4.412104 2.444017 11 H 2.152470 3.043578 1.086610 1.741600 2.489720 12 C 2.580000 2.806947 1.512989 2.124665 2.834517 13 H 3.532934 3.805471 2.188620 2.496458 3.828906 14 C 2.977318 2.895004 2.531503 3.217135 2.933869 15 H 4.050620 3.911955 3.501000 4.101288 3.951184 16 H 2.667371 2.404372 2.821221 3.572170 2.446699 6 7 8 9 10 6 C 0.000000 7 H 1.076950 0.000000 8 C 1.315967 2.072561 0.000000 9 H 2.091548 2.415887 1.073369 0.000000 10 H 2.092323 3.042129 1.074604 1.824859 0.000000 11 H 2.733037 3.183126 3.428046 4.239802 3.608388 12 C 3.892466 4.272732 4.869719 5.822289 4.970016 13 H 4.700143 4.969528 5.667066 6.559307 5.800168 14 C 4.468702 4.964739 5.385268 6.411122 5.335502 15 H 5.541175 6.013881 6.445086 7.476117 6.348596 16 H 4.161789 4.751857 4.998308 6.042740 4.882114 11 12 13 14 15 11 H 0.000000 12 C 2.128408 0.000000 13 H 2.503745 1.076837 0.000000 14 C 3.217076 1.316346 2.064375 0.000000 15 H 4.102298 2.085353 2.392555 1.073424 0.000000 16 H 3.568753 2.100883 3.040939 1.072662 1.819908 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 11.5527588 1.5419841 1.4521610 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3763588074 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. 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.690970355 A.U. after 9 cycles Convg = 0.5441D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013368 -0.000046438 0.000051429 2 1 -0.000007229 0.000036760 0.000036952 3 6 0.000012378 0.000050723 0.000075051 4 1 -0.000018792 0.000052528 0.000020607 5 1 -0.000001661 -0.000020349 -0.000061549 6 6 0.000068408 -0.000145513 -0.000013750 7 1 0.000007535 0.000010456 -0.000009070 8 6 -0.000047929 0.000066508 0.000055113 9 1 0.000003987 0.000018913 -0.000013680 10 1 0.000003646 0.000012899 -0.000006714 11 1 0.000025114 -0.000052104 -0.000026503 12 6 0.000071847 0.000095062 -0.000096097 13 1 -0.000003839 -0.000010232 -0.000003562 14 6 -0.000121963 -0.000054884 -0.000002122 15 1 0.000006235 -0.000025426 0.000019220 16 1 -0.000011105 0.000011096 -0.000025323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145513 RMS 0.000047463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000143369 RMS 0.000035329 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.56D-06 DEPred=-2.10D-06 R= 7.42D-01 SS= 1.41D+00 RLast= 3.07D-02 DXNew= 3.1837D+00 9.2068D-02 Trust test= 7.42D-01 RLast= 3.07D-02 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00228 0.00372 0.01280 0.01724 Eigenvalues --- 0.02647 0.02682 0.02834 0.03831 0.03983 Eigenvalues --- 0.04202 0.05254 0.05378 0.08815 0.09677 Eigenvalues --- 0.12878 0.14046 0.14498 0.15998 0.16000 Eigenvalues --- 0.16040 0.16063 0.16271 0.21254 0.21902 Eigenvalues --- 0.22567 0.24889 0.27459 0.28485 0.32637 Eigenvalues --- 0.36740 0.37172 0.37215 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37269 0.37333 0.38076 Eigenvalues --- 0.54290 0.58365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.67508479D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80305 0.19786 0.00172 -0.00192 -0.00071 Iteration 1 RMS(Cart)= 0.00100777 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05210 -0.00002 -0.00003 -0.00001 -0.00005 2.05205 R2 2.91719 0.00001 0.00014 -0.00017 -0.00003 2.91716 R3 2.04816 0.00000 -0.00003 0.00003 0.00000 2.04816 R4 2.85304 0.00001 0.00005 -0.00003 0.00003 2.85306 R5 2.05560 -0.00004 0.00000 -0.00009 -0.00010 2.05550 R6 2.05340 -0.00003 0.00004 -0.00015 -0.00011 2.05329 R7 2.85914 0.00010 -0.00004 0.00036 0.00032 2.85946 R8 2.03514 0.00000 0.00001 -0.00002 -0.00001 2.03513 R9 2.48682 0.00011 0.00008 0.00008 0.00016 2.48698 R10 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 R11 2.03071 0.00001 0.00000 0.00001 0.00001 2.03072 R12 2.03493 0.00000 -0.00002 0.00003 0.00001 2.03493 R13 2.48753 0.00014 0.00008 0.00013 0.00021 2.48775 R14 2.02848 -0.00001 0.00000 -0.00002 -0.00002 2.02846 R15 2.02704 -0.00001 -0.00001 -0.00002 -0.00003 2.02701 A1 1.90227 0.00006 0.00017 0.00016 0.00033 1.90261 A2 1.88372 -0.00001 0.00000 -0.00004 -0.00004 1.88368 A3 1.91078 -0.00002 -0.00005 -0.00001 -0.00006 1.91073 A4 1.91352 -0.00005 -0.00014 -0.00023 -0.00037 1.91315 A5 1.93521 -0.00003 -0.00014 0.00007 -0.00007 1.93514 A6 1.91752 0.00006 0.00016 0.00005 0.00021 1.91773 A7 1.90353 -0.00005 -0.00022 0.00006 -0.00016 1.90337 A8 1.89521 0.00004 0.00016 0.00008 0.00024 1.89545 A9 2.00951 0.00006 0.00018 0.00000 0.00018 2.00969 A10 1.85780 -0.00001 -0.00003 -0.00032 -0.00035 1.85745 A11 1.89284 0.00002 -0.00007 0.00032 0.00025 1.89309 A12 1.89912 -0.00005 -0.00003 -0.00018 -0.00021 1.89892 A13 2.01631 0.00003 0.00010 -0.00002 0.00008 2.01639 A14 2.17780 -0.00005 -0.00002 -0.00018 -0.00020 2.17760 A15 2.08898 0.00002 -0.00008 0.00019 0.00011 2.08909 A16 2.12665 0.00001 0.00002 0.00003 0.00005 2.12670 A17 2.12618 0.00000 0.00000 -0.00001 -0.00001 2.12617 A18 2.03035 -0.00001 -0.00002 -0.00001 -0.00003 2.03031 A19 1.99506 0.00000 0.00009 -0.00010 0.00000 1.99505 A20 2.21325 0.00003 -0.00002 0.00008 0.00006 2.21331 A21 2.07488 -0.00002 -0.00008 0.00002 -0.00005 2.07482 A22 2.11524 0.00000 -0.00001 0.00002 0.00001 2.11525 A23 2.14350 0.00001 0.00005 0.00000 0.00004 2.14354 A24 2.02445 -0.00002 -0.00004 -0.00002 -0.00006 2.02439 D1 -1.12434 -0.00001 0.00025 0.00023 0.00048 -1.12386 D2 3.14111 0.00001 0.00032 0.00053 0.00085 -3.14122 D3 1.00748 0.00002 0.00011 0.00070 0.00081 1.00829 D4 3.10049 -0.00001 0.00023 0.00032 0.00055 3.10104 D5 1.08276 0.00002 0.00030 0.00062 0.00092 1.08368 D6 -1.05087 0.00002 0.00009 0.00079 0.00088 -1.04999 D7 0.98019 -0.00002 0.00021 0.00037 0.00058 0.98077 D8 -1.03755 0.00000 0.00029 0.00067 0.00095 -1.03659 D9 3.11201 0.00001 0.00007 0.00084 0.00091 3.11292 D10 0.97174 0.00002 0.00133 -0.00056 0.00077 0.97251 D11 -2.18508 0.00000 0.00143 -0.00153 -0.00011 -2.18519 D12 -1.12774 -0.00002 0.00124 -0.00080 0.00044 -1.12730 D13 1.99863 -0.00003 0.00134 -0.00178 -0.00044 1.99819 D14 3.03750 0.00003 0.00140 -0.00059 0.00081 3.03831 D15 -0.11932 0.00001 0.00150 -0.00157 -0.00007 -0.11939 D16 -3.14120 0.00003 0.00222 -0.00061 0.00161 -3.13958 D17 0.00303 0.00002 0.00193 -0.00120 0.00073 0.00376 D18 -1.00364 0.00002 0.00200 -0.00028 0.00172 -1.00192 D19 2.14060 0.00000 0.00171 -0.00087 0.00084 2.14143 D20 1.01046 -0.00001 0.00191 -0.00058 0.00133 1.01179 D21 -2.12849 -0.00003 0.00162 -0.00117 0.00045 -2.12804 D22 -3.12878 0.00002 -0.00019 0.00126 0.00106 -3.12771 D23 0.01597 0.00000 -0.00049 0.00085 0.00036 0.01633 D24 -0.00300 0.00001 -0.00010 0.00024 0.00015 -0.00285 D25 -3.14143 -0.00002 -0.00039 -0.00017 -0.00056 3.14119 D26 3.13942 0.00003 0.00035 0.00082 0.00117 3.14059 D27 -0.00167 0.00003 0.00022 0.00071 0.00092 -0.00075 D28 0.00057 0.00002 0.00005 0.00021 0.00026 0.00083 D29 -3.14052 0.00001 -0.00009 0.00009 0.00001 -3.14051 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003343 0.001800 NO RMS Displacement 0.001008 0.001200 YES Predicted change in Energy=-2.378388D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595117 -0.808867 0.640494 2 1 0 -0.875194 -1.814630 0.939117 3 6 0 0.183564 -0.877999 -0.690623 4 1 0 1.113962 -1.418135 -0.530132 5 1 0 -1.505022 -0.236871 0.500462 6 6 0 0.246225 -0.178003 1.723811 7 1 0 1.126928 -0.729038 2.007591 8 6 0 -0.018292 0.972753 2.305004 9 1 0 0.620317 1.384416 3.063179 10 1 0 -0.886927 1.550865 2.048017 11 1 0 0.460669 0.131161 -0.982869 12 6 0 -0.558296 -1.531125 -1.836363 13 1 0 -0.002164 -1.573911 -2.757488 14 6 0 -1.776381 -2.029492 -1.805369 15 1 0 -2.217562 -2.474027 -2.677129 16 1 0 -2.386251 -2.019566 -0.923025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085900 0.000000 3 C 1.543695 2.157383 0.000000 4 H 2.159288 2.504525 1.087725 0.000000 5 H 1.083842 1.754544 2.163573 3.052308 0.000000 6 C 1.509776 2.133512 2.514640 2.714987 2.137034 7 H 2.200174 2.515678 2.862252 2.629650 3.072592 8 C 2.505493 3.220161 3.527012 3.877672 2.632475 9 H 3.486714 4.120933 4.404578 4.583651 3.703128 10 H 2.763080 3.543495 3.813854 4.411958 2.443966 11 H 2.152590 3.043791 1.086553 1.741286 2.489912 12 C 2.580278 2.807863 1.513159 2.124960 2.834102 13 H 3.533153 3.805919 2.188772 2.496221 3.828903 14 C 2.977844 2.896637 2.531794 3.217774 2.933255 15 H 4.051137 3.913310 3.501274 4.101653 3.950907 16 H 2.668060 2.406837 2.821548 3.573174 2.445584 6 7 8 9 10 6 C 0.000000 7 H 1.076943 0.000000 8 C 1.316053 2.072698 0.000000 9 H 2.091651 2.416115 1.073367 0.000000 10 H 2.092398 3.042237 1.074608 1.824841 0.000000 11 H 2.732707 3.182247 3.427506 4.238708 3.608025 12 C 3.892690 4.273091 4.869490 5.821943 4.969413 13 H 4.700245 4.969370 5.666974 6.558914 5.799993 14 C 4.469235 4.965787 5.385120 6.411060 5.334667 15 H 5.541683 6.014749 6.445055 7.476114 6.348020 16 H 4.162575 4.753567 4.998137 6.042878 4.880885 11 12 13 14 15 11 H 0.000000 12 C 2.128365 0.000000 13 H 2.504148 1.076840 0.000000 14 C 3.217036 1.316458 2.064445 0.000000 15 H 4.102492 2.085453 2.392625 1.073414 0.000000 16 H 3.568496 2.100995 3.041009 1.072647 1.819855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 11.5480640 1.5419443 1.4521385 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3687095564 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. 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=4687208. SCF Done: E(RHF) = -231.690970545 A.U. after 8 cycles Convg = 0.4140D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033243 -0.000021379 0.000032540 2 1 -0.000005497 0.000004189 -0.000007154 3 6 -0.000013661 0.000024904 0.000003421 4 1 -0.000008093 -0.000012222 -0.000014226 5 1 -0.000003092 -0.000003676 -0.000005034 6 6 0.000036596 0.000021556 -0.000032217 7 1 -0.000005894 0.000000457 0.000010984 8 6 0.000009072 -0.000007125 -0.000009397 9 1 -0.000009723 -0.000003164 0.000012322 10 1 -0.000000175 -0.000000774 0.000000156 11 1 0.000004339 0.000011580 -0.000004103 12 6 0.000018659 -0.000034826 0.000006728 13 1 -0.000006413 0.000005064 0.000000694 14 6 0.000023055 0.000005111 0.000008456 15 1 -0.000004073 0.000010607 -0.000002380 16 1 -0.000001856 -0.000000301 -0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036596 RMS 0.000014500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000029471 RMS 0.000008470 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.90D-07 DEPred=-2.38D-07 R= 7.99D-01 Trust test= 7.99D-01 RLast= 4.57D-03 DXMaxT set to 1.89D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00226 0.00372 0.01451 0.01741 Eigenvalues --- 0.02649 0.02754 0.03121 0.03876 0.04022 Eigenvalues --- 0.04218 0.05258 0.05392 0.08824 0.09579 Eigenvalues --- 0.12795 0.14238 0.14557 0.15984 0.16001 Eigenvalues --- 0.16032 0.16063 0.16305 0.20708 0.21986 Eigenvalues --- 0.22367 0.25013 0.27527 0.28558 0.32863 Eigenvalues --- 0.36822 0.37130 0.37220 0.37229 0.37230 Eigenvalues --- 0.37231 0.37237 0.37300 0.37325 0.38038 Eigenvalues --- 0.54341 0.58731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.39227546D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71908 0.22051 0.06131 0.00104 -0.00195 Iteration 1 RMS(Cart)= 0.00012905 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05205 0.00000 0.00000 -0.00002 -0.00001 2.05204 R2 2.91716 0.00001 0.00005 -0.00003 0.00002 2.91718 R3 2.04816 0.00000 -0.00001 0.00001 0.00000 2.04817 R4 2.85306 0.00001 0.00001 0.00001 0.00002 2.85309 R5 2.05550 0.00000 0.00003 -0.00004 -0.00001 2.05549 R6 2.05329 0.00001 0.00004 -0.00002 0.00002 2.05331 R7 2.85946 -0.00002 -0.00010 0.00008 -0.00002 2.85944 R8 2.03513 0.00000 0.00001 -0.00001 0.00000 2.03512 R9 2.48698 -0.00001 -0.00002 0.00002 0.00000 2.48698 R10 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 R11 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R12 2.03493 0.00000 -0.00001 0.00000 -0.00001 2.03493 R13 2.48775 -0.00002 -0.00003 0.00002 -0.00001 2.48774 R14 2.02846 0.00000 0.00000 -0.00001 0.00000 2.02846 R15 2.02701 0.00000 0.00000 -0.00001 0.00000 2.02701 A1 1.90261 0.00001 -0.00004 0.00008 0.00005 1.90266 A2 1.88368 -0.00001 0.00002 -0.00004 -0.00002 1.88366 A3 1.91073 0.00001 -0.00001 0.00008 0.00008 1.91081 A4 1.91315 0.00000 0.00006 -0.00012 -0.00006 1.91309 A5 1.93514 -0.00003 -0.00002 -0.00009 -0.00011 1.93503 A6 1.91773 0.00001 -0.00001 0.00008 0.00007 1.91780 A7 1.90337 0.00001 -0.00002 0.00002 0.00000 1.90337 A8 1.89545 0.00000 -0.00002 0.00009 0.00007 1.89552 A9 2.00969 0.00001 0.00001 0.00003 0.00003 2.00972 A10 1.85745 0.00000 0.00010 -0.00009 0.00000 1.85745 A11 1.89309 -0.00002 -0.00010 -0.00004 -0.00014 1.89295 A12 1.89892 0.00000 0.00005 -0.00002 0.00003 1.89894 A13 2.01639 0.00001 0.00001 0.00004 0.00005 2.01644 A14 2.17760 -0.00001 0.00005 -0.00009 -0.00004 2.17756 A15 2.08909 0.00000 -0.00006 0.00005 -0.00001 2.08908 A16 2.12670 0.00001 -0.00001 0.00005 0.00003 2.12673 A17 2.12617 0.00000 0.00000 -0.00002 -0.00002 2.12616 A18 2.03031 0.00000 0.00001 -0.00003 -0.00002 2.03029 A19 1.99505 0.00001 0.00003 0.00000 0.00003 1.99508 A20 2.21331 -0.00001 -0.00002 -0.00001 -0.00003 2.21328 A21 2.07482 0.00000 -0.00001 0.00001 0.00000 2.07482 A22 2.11525 0.00000 -0.00001 0.00001 0.00000 2.11525 A23 2.14354 0.00000 0.00000 0.00002 0.00002 2.14356 A24 2.02439 0.00000 0.00001 -0.00003 -0.00001 2.02438 D1 -1.12386 0.00001 0.00004 -0.00006 -0.00002 -1.12388 D2 -3.14122 0.00000 -0.00005 -0.00001 -0.00006 -3.14129 D3 1.00829 -0.00001 -0.00011 -0.00007 -0.00018 1.00811 D4 3.10104 0.00001 0.00001 0.00000 0.00001 3.10105 D5 1.08368 0.00000 -0.00009 0.00006 -0.00003 1.08364 D6 -1.04999 -0.00001 -0.00014 -0.00001 -0.00015 -1.05014 D7 0.98077 0.00001 -0.00001 0.00004 0.00004 0.98081 D8 -1.03659 0.00000 -0.00010 0.00009 -0.00001 -1.03660 D9 3.11292 -0.00001 -0.00015 0.00003 -0.00012 3.11280 D10 0.97251 -0.00001 0.00023 -0.00071 -0.00047 0.97204 D11 -2.18519 0.00000 0.00051 -0.00035 0.00016 -2.18503 D12 -1.12730 -0.00001 0.00030 -0.00081 -0.00051 -1.12781 D13 1.99819 0.00000 0.00057 -0.00045 0.00012 1.99831 D14 3.03831 0.00000 0.00024 -0.00066 -0.00041 3.03790 D15 -0.11939 0.00001 0.00052 -0.00030 0.00022 -0.11917 D16 -3.13958 0.00000 0.00020 -0.00022 -0.00002 -3.13960 D17 0.00376 0.00000 0.00039 -0.00005 0.00033 0.00410 D18 -1.00192 0.00000 0.00010 -0.00020 -0.00011 -1.00202 D19 2.14143 0.00001 0.00028 -0.00003 0.00025 2.14168 D20 1.01179 -0.00001 0.00018 -0.00034 -0.00016 1.01163 D21 -2.12804 0.00000 0.00037 -0.00017 0.00019 -2.12785 D22 -3.12771 -0.00002 -0.00036 -0.00028 -0.00064 -3.12836 D23 0.01633 -0.00001 -0.00027 -0.00006 -0.00032 0.01601 D24 -0.00285 -0.00001 -0.00008 0.00009 0.00001 -0.00284 D25 3.14119 0.00001 0.00001 0.00032 0.00033 3.14152 D26 3.14059 -0.00001 -0.00025 -0.00013 -0.00038 3.14022 D27 -0.00075 0.00000 -0.00018 0.00002 -0.00016 -0.00091 D28 0.00083 -0.00001 -0.00005 0.00004 -0.00001 0.00082 D29 -3.14051 0.00000 0.00001 0.00020 0.00021 -3.14030 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000449 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-2.905816D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0859 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5437 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0838 -DE/DX = 0.0 ! ! R4 R(1,6) 1.5098 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,11) 1.0866 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5132 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0769 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3161 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0726 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0113 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.9268 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.4767 -DE/DX = 0.0 ! ! A4 A(3,1,5) 109.6152 -DE/DX = 0.0 ! ! A5 A(3,1,6) 110.8756 -DE/DX = 0.0 ! ! A6 A(5,1,6) 109.8779 -DE/DX = 0.0 ! ! A7 A(1,3,4) 109.0551 -DE/DX = 0.0 ! ! A8 A(1,3,11) 108.6012 -DE/DX = 0.0 ! ! A9 A(1,3,12) 115.1467 -DE/DX = 0.0 ! ! A10 A(4,3,11) 106.4241 -DE/DX = 0.0 ! ! A11 A(4,3,12) 108.4661 -DE/DX = 0.0 ! ! A12 A(11,3,12) 108.7999 -DE/DX = 0.0 ! ! A13 A(1,6,7) 115.5305 -DE/DX = 0.0 ! ! A14 A(1,6,8) 124.767 -DE/DX = 0.0 ! ! A15 A(7,6,8) 119.6961 -DE/DX = 0.0 ! ! A16 A(6,8,9) 121.8508 -DE/DX = 0.0 ! ! A17 A(6,8,10) 121.8207 -DE/DX = 0.0 ! ! A18 A(9,8,10) 116.3284 -DE/DX = 0.0 ! ! A19 A(3,12,13) 114.308 -DE/DX = 0.0 ! ! A20 A(3,12,14) 126.8134 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8785 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.1948 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.816 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9892 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -64.3924 -DE/DX = 0.0 ! ! D2 D(2,1,3,11) -179.9789 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) 57.7708 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) 177.6766 -DE/DX = 0.0 ! ! D5 D(5,1,3,11) 62.0901 -DE/DX = 0.0 ! ! D6 D(5,1,3,12) -60.1602 -DE/DX = 0.0 ! ! D7 D(6,1,3,4) 56.194 -DE/DX = 0.0 ! ! D8 D(6,1,3,11) -59.3924 -DE/DX = 0.0 ! ! D9 D(6,1,3,12) 178.3573 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 55.7207 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -125.2022 -DE/DX = 0.0 ! ! D12 D(3,1,6,7) -64.5894 -DE/DX = 0.0 ! ! D13 D(3,1,6,8) 114.4877 -DE/DX = 0.0 ! ! D14 D(5,1,6,7) 174.0824 -DE/DX = 0.0 ! ! D15 D(5,1,6,8) -6.8404 -DE/DX = 0.0 ! ! D16 D(1,3,12,13) -179.885 -DE/DX = 0.0 ! ! D17 D(1,3,12,14) 0.2157 -DE/DX = 0.0 ! ! D18 D(4,3,12,13) -57.4055 -DE/DX = 0.0 ! ! D19 D(4,3,12,14) 122.6951 -DE/DX = 0.0 ! ! D20 D(11,3,12,13) 57.9716 -DE/DX = 0.0 ! ! D21 D(11,3,12,14) -121.9278 -DE/DX = 0.0 ! ! D22 D(1,6,8,9) -179.2047 -DE/DX = 0.0 ! ! D23 D(1,6,8,10) 0.9357 -DE/DX = 0.0 ! ! D24 D(7,6,8,9) -0.1634 -DE/DX = 0.0 ! ! D25 D(7,6,8,10) 179.9771 -DE/DX = 0.0 ! ! D26 D(3,12,14,15) 179.9428 -DE/DX = 0.0 ! ! D27 D(3,12,14,16) -0.043 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.0476 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9382 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595117 -0.808867 0.640494 2 1 0 -0.875194 -1.814630 0.939117 3 6 0 0.183564 -0.877999 -0.690623 4 1 0 1.113962 -1.418135 -0.530132 5 1 0 -1.505022 -0.236871 0.500462 6 6 0 0.246225 -0.178003 1.723811 7 1 0 1.126928 -0.729038 2.007591 8 6 0 -0.018292 0.972753 2.305004 9 1 0 0.620317 1.384416 3.063179 10 1 0 -0.886927 1.550865 2.048017 11 1 0 0.460669 0.131161 -0.982869 12 6 0 -0.558296 -1.531125 -1.836363 13 1 0 -0.002164 -1.573911 -2.757488 14 6 0 -1.776381 -2.029492 -1.805369 15 1 0 -2.217562 -2.474027 -2.677129 16 1 0 -2.386251 -2.019566 -0.923025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085900 0.000000 3 C 1.543695 2.157383 0.000000 4 H 2.159288 2.504525 1.087725 0.000000 5 H 1.083842 1.754544 2.163573 3.052308 0.000000 6 C 1.509776 2.133512 2.514640 2.714987 2.137034 7 H 2.200174 2.515678 2.862252 2.629650 3.072592 8 C 2.505493 3.220161 3.527012 3.877672 2.632475 9 H 3.486714 4.120933 4.404578 4.583651 3.703128 10 H 2.763080 3.543495 3.813854 4.411958 2.443966 11 H 2.152590 3.043791 1.086553 1.741286 2.489912 12 C 2.580278 2.807863 1.513159 2.124960 2.834102 13 H 3.533153 3.805919 2.188772 2.496221 3.828903 14 C 2.977844 2.896637 2.531794 3.217774 2.933255 15 H 4.051137 3.913310 3.501274 4.101653 3.950907 16 H 2.668060 2.406837 2.821548 3.573174 2.445584 6 7 8 9 10 6 C 0.000000 7 H 1.076943 0.000000 8 C 1.316053 2.072698 0.000000 9 H 2.091651 2.416115 1.073367 0.000000 10 H 2.092398 3.042237 1.074608 1.824841 0.000000 11 H 2.732707 3.182247 3.427506 4.238708 3.608025 12 C 3.892690 4.273091 4.869490 5.821943 4.969413 13 H 4.700245 4.969370 5.666974 6.558914 5.799993 14 C 4.469235 4.965787 5.385120 6.411060 5.334667 15 H 5.541683 6.014749 6.445055 7.476114 6.348020 16 H 4.162575 4.753567 4.998137 6.042878 4.880885 11 12 13 14 15 11 H 0.000000 12 C 2.128365 0.000000 13 H 2.504148 1.076840 0.000000 14 C 3.217036 1.316458 2.064445 0.000000 15 H 4.102492 2.085453 2.392625 1.073414 0.000000 16 H 3.568496 2.100995 3.041009 1.072647 1.819855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 11.5480640 1.5419443 1.4521385 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17387 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10019 -1.05218 -0.97380 -0.87779 Alpha occ. eigenvalues -- -0.76263 -0.74047 -0.65814 -0.64114 -0.60018 Alpha occ. eigenvalues -- -0.59727 -0.56298 -0.50649 -0.50329 -0.48489 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36028 Alpha virt. eigenvalues -- 0.19058 0.19465 0.27720 0.29555 0.30169 Alpha virt. eigenvalues -- 0.31642 0.33334 0.34888 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42084 0.51826 0.52920 Alpha virt. eigenvalues -- 0.60226 0.61152 0.87162 0.89734 0.92708 Alpha virt. eigenvalues -- 0.96655 0.97533 0.99315 1.03591 1.07126 Alpha virt. eigenvalues -- 1.07809 1.09914 1.11735 1.12616 1.13440 Alpha virt. eigenvalues -- 1.17590 1.20395 1.29479 1.33210 1.33785 Alpha virt. eigenvalues -- 1.36371 1.39251 1.39777 1.40968 1.43594 Alpha virt. eigenvalues -- 1.44922 1.49761 1.62174 1.63101 1.67517 Alpha virt. eigenvalues -- 1.73416 1.76179 1.99736 2.08580 2.22873 Alpha virt. eigenvalues -- 2.62215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.442610 0.385750 0.243080 -0.044984 0.391872 0.281977 2 H 0.385750 0.505950 -0.049091 -0.001965 -0.024286 -0.046805 3 C 0.243080 -0.049091 5.454833 0.384064 -0.042660 -0.087214 4 H -0.044984 -0.001965 0.384064 0.515681 0.003087 -0.000281 5 H 0.391872 -0.024286 -0.042660 0.003087 0.492997 -0.048445 6 C 0.281977 -0.046805 -0.087214 -0.000281 -0.048445 5.262769 7 H -0.040232 -0.000628 -0.000212 0.001523 0.002180 0.398014 8 C -0.080881 0.001046 0.000863 0.000221 0.001749 0.545348 9 H 0.002644 -0.000061 -0.000070 0.000000 0.000056 -0.051236 10 H -0.001941 0.000060 0.000070 0.000004 0.002215 -0.054686 11 H -0.043927 0.003379 0.381403 -0.027958 -0.002019 0.000279 12 C -0.065714 0.000399 0.270232 -0.048967 -0.000166 0.003910 13 H 0.002252 -0.000012 -0.041555 -0.000779 -0.000008 -0.000037 14 C -0.005000 0.000795 -0.070843 0.001085 0.000923 -0.000019 15 H 0.000052 -0.000017 0.002538 -0.000052 -0.000016 0.000000 16 H 0.000925 0.000507 -0.002890 0.000055 0.000386 0.000034 7 8 9 10 11 12 1 C -0.040232 -0.080881 0.002644 -0.001941 -0.043927 -0.065714 2 H -0.000628 0.001046 -0.000061 0.000060 0.003379 0.000399 3 C -0.000212 0.000863 -0.000070 0.000070 0.381403 0.270232 4 H 0.001523 0.000221 0.000000 0.000004 -0.027958 -0.048967 5 H 0.002180 0.001749 0.000056 0.002215 -0.002019 -0.000166 6 C 0.398014 0.545348 -0.051236 -0.054686 0.000279 0.003910 7 H 0.459703 -0.041041 -0.002104 0.002308 0.000202 -0.000039 8 C -0.041041 5.195995 0.395945 0.399758 0.000936 -0.000027 9 H -0.002104 0.395945 0.466397 -0.021589 -0.000011 0.000001 10 H 0.002308 0.399758 -0.021589 0.468377 0.000070 -0.000002 11 H 0.000202 0.000936 -0.000011 0.000070 0.503683 -0.046846 12 C -0.000039 -0.000027 0.000001 -0.000002 -0.046846 5.243182 13 H 0.000000 0.000000 0.000000 0.000000 -0.000703 0.403689 14 C 0.000000 0.000000 0.000000 0.000000 0.000891 0.546099 15 H 0.000000 0.000000 0.000000 0.000000 -0.000050 -0.051177 16 H 0.000000 -0.000001 0.000000 0.000000 0.000057 -0.051095 13 14 15 16 1 C 0.002252 -0.005000 0.000052 0.000925 2 H -0.000012 0.000795 -0.000017 0.000507 3 C -0.041555 -0.070843 0.002538 -0.002890 4 H -0.000779 0.001085 -0.000052 0.000055 5 H -0.000008 0.000923 -0.000016 0.000386 6 C -0.000037 -0.000019 0.000000 0.000034 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 -0.000001 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000703 0.000891 -0.000050 0.000057 12 C 0.403689 0.546099 -0.051177 -0.051095 13 H 0.461668 -0.044311 -0.002687 0.002226 14 C -0.044311 5.208904 0.397240 0.398955 15 H -0.002687 0.397240 0.465267 -0.022202 16 H 0.002226 0.398955 -0.022202 0.464364 Mulliken atomic charges: 1 1 C -0.468484 2 H 0.224979 3 C -0.442546 4 H 0.219267 5 H 0.222135 6 C -0.203607 7 H 0.220325 8 C -0.419911 9 H 0.210029 10 H 0.205358 11 H 0.230613 12 C -0.203479 13 H 0.220257 14 C -0.434719 15 H 0.211103 16 H 0.208679 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021369 3 C 0.007334 6 C 0.016718 8 C -0.004524 12 C 0.016778 14 C -0.014937 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 971.0406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2758 Y= -0.0323 Z= -0.1021 Tot= 0.2959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0055 YY= -39.7971 ZZ= -39.1576 XY= -0.3739 XZ= 0.2846 YZ= 0.9989 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9812 YY= -0.8104 ZZ= -0.1708 XY= -0.3739 XZ= 0.2846 YZ= 0.9989 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.7100 YYY= 93.9742 ZZZ= -15.4481 XYY= 14.8487 XXY= 25.0405 XXZ= -1.4322 XZZ= 22.3608 YZZ= 28.6825 YYZ= 0.6022 XYZ= -2.3773 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -232.2697 YYYY= -449.7306 ZZZZ= -691.0411 XXXY= -88.5023 XXXZ= -79.6270 YYYX= -97.6062 YYYZ= -180.0134 ZZZX= -65.3810 ZZZY= -144.2957 XXYY= -99.3664 XXZZ= -152.2744 YYZZ= -172.2981 XXYZ= -51.0026 YYXZ= -23.1041 ZZXY= -24.9840 N-N= 2.153687095564D+02 E-N=-9.689047173625D+02 KE= 2.312796857980D+02 1|1|UNPC-CHWS-273|FOpt|RHF|3-21G|C6H10|LEB09|29-Jan-2013|0||# opt hf/3 -21g nosymm geom=connectivity||anti2 optimisation||0,1|C,-0.5951170512 ,-0.8088670041,0.6404937322|H,-0.8751940121,-1.8146303356,0.9391172854 |C,0.1835638346,-0.8779985554,-0.6906230438|H,1.113961893,-1.418134540 2,-0.5301322346|H,-1.5050215635,-0.2368714177,0.5004623817|C,0.2462252 05,-0.178003337,1.7238113727|H,1.1269276199,-0.7290383069,2.0075910906 |C,-0.0182922146,0.9727532967,2.3050041521|H,0.6203174121,1.3844162782 ,3.0631789046|H,-0.8869270054,1.5508654986,2.048016695|H,0.4606692362, 0.1311608725,-0.9828693397|C,-0.5582961933,-1.5311247598,-1.8363633066 |H,-0.0021636246,-1.5739114053,-2.7574883144|C,-1.7763810195,-2.029492 3572,-1.805368754|H,-2.2175619157,-2.4740272661,-2.677129276|H,-2.3862 51161,-2.0195659508,-0.9230248551||Version=EM64W-G09RevC.01|HF=-231.69 09705|RMSD=4.140e-009|RMSF=1.450e-005|Dipole=0.108507,-0.0126994,-0.04 01749|Quadrupole=0.7295116,-0.6024951,-0.1270165,-0.2779889,0.2115982, 0.742623|PG=C01 [X(C6H10)]||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 29 19:12:37 2013.