Entering Link 1 = C:\G09W\l1.exe PID= 3768. 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 22-Oct-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ny210\Desktop\Module 3\hexadiene_anti\hexadiene_antioptimi sation.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- hexadiene_antioptimisation -------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -3.51896 3.05687 0. H -3.91407 4.1018 0.00203 H -3.91429 2.53629 -0.90593 C -1.97896 3.05687 0. C -1.45462 1.64434 -0.00483 H -1.62628 3.6055 0.90672 C 0.05928 1.61154 -0.00512 H -1.83901 1.09623 0.89573 H -1.82203 1.11259 -0.92215 H 0.44366 2.15963 -0.90567 H 0.44383 2.15359 0.89901 C 0.59517 0.1678 -0.00999 C 2.09539 0.15866 -0.0092 H 0.19716 -0.34889 -0.91699 H 2.49409 0.68202 -0.9121 H 2.49311 0.67563 0.89779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1171 estimate D2E/DX2 ! ! R2 R(1,3) 1.1171 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(4,5) 1.5067 estimate D2E/DX2 ! ! R5 R(4,6) 1.1169 estimate D2E/DX2 ! ! R6 R(5,7) 1.5142 estimate D2E/DX2 ! ! R7 R(5,8) 1.1221 estimate D2E/DX2 ! ! R8 R(5,9) 1.1221 estimate D2E/DX2 ! ! R9 R(7,10) 1.1221 estimate D2E/DX2 ! ! R10 R(7,11) 1.1221 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.5002 estimate D2E/DX2 ! ! R13 R(12,14) 1.1171 estimate D2E/DX2 ! ! R14 R(13,15) 1.1172 estimate D2E/DX2 ! ! R15 R(13,16) 1.1172 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.191 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.7128 estimate D2E/DX2 ! ! A3 A(3,1,4) 110.7248 estimate D2E/DX2 ! ! A4 A(1,4,5) 110.3651 estimate D2E/DX2 ! ! A5 A(1,4,6) 108.4063 estimate D2E/DX2 ! ! A6 A(5,4,6) 110.684 estimate D2E/DX2 ! ! A7 A(4,5,7) 111.6065 estimate D2E/DX2 ! ! A8 A(4,5,8) 109.6417 estimate D2E/DX2 ! ! A9 A(4,5,9) 109.4465 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.3929 estimate D2E/DX2 ! ! A11 A(7,5,9) 108.4766 estimate D2E/DX2 ! ! A12 A(8,5,9) 108.2056 estimate D2E/DX2 ! ! A13 A(5,7,10) 109.3931 estimate D2E/DX2 ! ! A14 A(5,7,11) 109.3904 estimate D2E/DX2 ! ! A15 A(5,7,12) 111.6054 estimate D2E/DX2 ! ! A16 A(10,7,11) 107.0555 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.6438 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.643 estimate D2E/DX2 ! ! A19 A(7,12,13) 110.7128 estimate D2E/DX2 ! ! A20 A(7,12,14) 108.191 estimate D2E/DX2 ! ! A21 A(13,12,14) 110.7248 estimate D2E/DX2 ! ! A22 A(12,13,15) 110.7071 estimate D2E/DX2 ! ! A23 A(12,13,16) 110.7081 estimate D2E/DX2 ! ! A24 A(15,13,16) 108.1987 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9151 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 58.712 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -59.9206 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 178.7065 estimate D2E/DX2 ! ! D5 D(1,4,5,7) 179.9928 estimate D2E/DX2 ! ! D6 D(1,4,5,8) -58.6375 estimate D2E/DX2 ! ! D7 D(1,4,5,9) 59.905 estimate D2E/DX2 ! ! D8 D(6,4,5,7) -59.9967 estimate D2E/DX2 ! ! D9 D(6,4,5,8) 61.373 estimate D2E/DX2 ! ! D10 D(6,4,5,9) 179.9156 estimate D2E/DX2 ! ! D11 D(4,5,7,10) -58.4866 estimate D2E/DX2 ! ! D12 D(4,5,7,11) 58.4842 estimate D2E/DX2 ! ! D13 D(4,5,7,12) 179.9973 estimate D2E/DX2 ! ! D14 D(8,5,7,10) 179.9995 estimate D2E/DX2 ! ! D15 D(8,5,7,11) -63.0297 estimate D2E/DX2 ! ! D16 D(8,5,7,12) 58.4834 estimate D2E/DX2 ! ! D17 D(9,5,7,10) 62.1698 estimate D2E/DX2 ! ! D18 D(9,5,7,11) 179.1406 estimate D2E/DX2 ! ! D19 D(9,5,7,12) -59.3463 estimate D2E/DX2 ! ! D20 D(5,7,12,13) -179.9591 estimate D2E/DX2 ! ! D21 D(5,7,12,14) 58.5413 estimate D2E/DX2 ! ! D22 D(10,7,12,13) 58.6702 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -62.8294 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -58.5925 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 179.9079 estimate D2E/DX2 ! ! D26 D(7,12,13,15) -59.9975 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 59.992 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 59.997 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9866 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 -3.518957 3.056872 0.000000 2 1 0 -3.914071 4.101801 0.002026 3 1 0 -3.914293 2.536286 -0.905933 4 6 0 -1.978957 3.056872 0.000000 5 6 0 -1.454617 1.644341 -0.004832 6 1 0 -1.626283 3.605504 0.906724 7 6 0 0.059277 1.611538 -0.005122 8 1 0 -1.839010 1.096226 0.895734 9 1 0 -1.822026 1.112591 -0.922148 10 1 0 0.443664 2.159631 -0.905671 11 1 0 0.443830 2.153587 0.899012 12 6 0 0.595173 0.167796 -0.009995 13 6 0 2.095395 0.158661 -0.009204 14 1 0 0.197162 -0.348887 -0.916990 15 1 0 2.494087 0.682023 -0.912096 16 1 0 2.493112 0.675628 0.897792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117137 0.000000 3 H 1.117146 1.809759 0.000000 4 C 1.540000 2.199215 2.199375 0.000000 5 C 2.501353 3.476790 2.767229 1.506718 0.000000 6 H 2.169184 2.509734 3.108689 1.116927 2.169462 7 C 3.859116 4.689239 4.178024 2.498683 1.514250 8 H 2.732891 3.760063 3.102672 2.160106 1.122144 9 H 2.740468 3.763792 2.530761 2.157595 1.122149 10 H 4.162649 4.856521 4.374204 2.737586 2.163447 11 H 4.162671 4.857101 4.732602 2.737525 2.163416 12 C 5.027219 5.984131 5.171821 3.869497 2.526233 13 C 6.318280 7.187640 6.524843 5.000006 3.848357 14 H 5.123437 6.128251 5.022789 4.144341 2.744698 15 H 6.529053 7.320860 6.671257 5.145867 4.164306 16 H 6.528501 7.320728 6.911607 5.145460 4.163856 6 7 8 9 10 6 H 0.000000 7 C 2.765588 0.000000 8 H 2.518303 2.163466 0.000000 9 H 3.098017 2.151555 1.818036 0.000000 10 H 3.108055 1.122117 3.096206 2.495980 0.000000 11 H 2.528536 1.122122 2.515826 3.087783 1.804693 12 C 4.194410 1.540000 2.758183 2.750911 2.189200 13 C 5.154662 2.501328 4.144573 4.133962 2.745132 14 H 4.721027 2.166514 3.085502 2.492602 2.520626 15 H 5.369571 2.759510 4.713337 4.337548 2.527370 16 H 5.055064 2.759480 4.352492 4.703566 3.107246 11 12 13 14 15 11 H 0.000000 12 C 2.189193 0.000000 13 C 2.744495 1.500250 0.000000 14 H 3.101788 1.117146 2.164479 0.000000 15 H 3.106311 2.164276 1.117174 2.517671 0.000000 16 H 2.526642 2.164288 1.117173 3.100718 1.809899 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.142290 0.189679 -0.077460 2 1 0 -4.009841 -0.479364 0.141018 3 1 0 -3.218883 1.087136 0.583388 4 6 0 -1.811799 -0.549004 0.158638 5 6 0 -0.647484 0.360741 -0.136207 6 1 0 -1.786190 -1.449270 -0.501961 7 6 0 0.676971 -0.338398 0.087343 8 1 0 -0.706371 0.716409 -1.198864 9 1 0 -0.694292 1.257492 0.536744 10 1 0 0.735863 -0.694050 1.149976 11 1 0 0.733446 -1.247748 -0.567676 12 6 0 1.866986 0.591443 -0.214085 13 6 0 3.167708 -0.120904 0.012706 14 1 0 1.786120 1.487308 0.448413 15 1 0 3.251420 -0.462389 1.073111 16 1 0 3.248177 -1.016861 -0.649760 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1178441 1.2828544 1.2331032 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 206.6108712224 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.414658068 A.U. after 16 cycles Convg = 0.3610D-08 -V/T = 2.0052 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.21433 -11.20635 -11.20147 -11.20105 -11.19384 Alpha occ. eigenvalues -- -11.18000 -1.10092 -1.02908 -0.94850 -0.84857 Alpha occ. eigenvalues -- -0.76783 -0.75367 -0.64429 -0.60578 -0.57564 Alpha occ. eigenvalues -- -0.55956 -0.53572 -0.50509 -0.49184 -0.47511 Alpha occ. eigenvalues -- -0.46458 -0.34219 -0.28767 Alpha virt. eigenvalues -- 0.03749 0.07874 0.26288 0.27260 0.28150 Alpha virt. eigenvalues -- 0.30731 0.32378 0.33297 0.35058 0.35905 Alpha virt. eigenvalues -- 0.36811 0.38463 0.41284 0.43148 0.45628 Alpha virt. eigenvalues -- 0.50436 0.52114 0.91165 0.92478 0.94400 Alpha virt. eigenvalues -- 0.94949 0.98615 1.00134 1.01554 1.01941 Alpha virt. eigenvalues -- 1.03221 1.04285 1.06451 1.09030 1.11101 Alpha virt. eigenvalues -- 1.14989 1.17346 1.22589 1.25541 1.26897 Alpha virt. eigenvalues -- 1.30987 1.33747 1.33790 1.36750 1.38442 Alpha virt. eigenvalues -- 1.39368 1.40068 1.43672 1.49453 1.56627 Alpha virt. eigenvalues -- 1.77679 1.94306 2.06926 2.15927 2.26547 Alpha virt. eigenvalues -- 2.61233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.363171 0.364859 0.363706 0.462347 -0.096589 -0.046099 2 H 0.364859 0.512780 -0.036206 -0.044150 0.003672 -0.002521 3 H 0.363706 -0.036206 0.520806 -0.050261 -0.003025 0.002818 4 C 0.462347 -0.044150 -0.050261 5.434440 0.214988 0.372368 5 C -0.096589 0.003672 -0.003025 0.214988 5.612280 -0.061900 6 H -0.046099 -0.002521 0.002818 0.372368 -0.061900 0.511490 7 C 0.004967 -0.000086 -0.000050 -0.080364 0.160960 -0.001034 8 H -0.010900 0.000055 0.000400 -0.039367 0.388518 0.000971 9 H -0.001822 -0.000015 0.002491 -0.046792 0.382123 0.003060 10 H -0.000060 0.000002 0.000008 0.004580 -0.062330 0.000217 11 H 0.000015 0.000000 0.000000 -0.002976 -0.038403 0.002645 12 C -0.000099 0.000000 0.000000 0.004071 -0.076612 -0.000057 13 C 0.000000 0.000000 0.000000 -0.000155 0.006501 0.000000 14 H 0.000002 0.000000 -0.000001 -0.000126 0.001189 0.000000 15 H 0.000000 0.000000 0.000000 0.000011 -0.000391 0.000000 16 H 0.000000 0.000000 0.000000 -0.000003 0.000072 -0.000001 7 8 9 10 11 12 1 C 0.004967 -0.010900 -0.001822 -0.000060 0.000015 -0.000099 2 H -0.000086 0.000055 -0.000015 0.000002 0.000000 0.000000 3 H -0.000050 0.000400 0.002491 0.000008 0.000000 0.000000 4 C -0.080364 -0.039367 -0.046792 0.004580 -0.002976 0.004071 5 C 0.160960 0.388518 0.382123 -0.062330 -0.038403 -0.076612 6 H -0.001034 0.000971 0.003060 0.000217 0.002645 -0.000057 7 C 5.579361 -0.046480 -0.047231 0.400830 0.365656 0.233406 8 H -0.046480 0.475307 -0.019879 0.003081 -0.002088 0.001496 9 H -0.047231 -0.019879 0.515834 -0.002115 0.003187 -0.002019 10 H 0.400830 0.003081 -0.002115 0.517674 -0.026462 -0.046533 11 H 0.365656 -0.002088 0.003187 -0.026462 0.516848 -0.043693 12 C 0.233406 0.001496 -0.002019 -0.046533 -0.043693 5.504851 13 C -0.097825 -0.000130 0.000039 -0.017017 0.003677 0.417038 14 H -0.068251 -0.000063 0.003002 -0.001741 0.003313 0.373605 15 H 0.009223 0.000001 0.000000 0.001658 -0.000165 -0.054765 16 H -0.002529 -0.000003 0.000001 -0.000490 0.003708 -0.063021 13 14 15 16 1 C 0.000000 0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 -0.000001 0.000000 0.000000 4 C -0.000155 -0.000126 0.000011 -0.000003 5 C 0.006501 0.001189 -0.000391 0.000072 6 H 0.000000 0.000000 0.000000 -0.000001 7 C -0.097825 -0.068251 0.009223 -0.002529 8 H -0.000130 -0.000063 0.000001 -0.000003 9 H 0.000039 0.003002 0.000000 0.000001 10 H -0.017017 -0.001741 0.001658 -0.000490 11 H 0.003677 0.003313 -0.000165 0.003708 12 C 0.417038 0.373605 -0.054765 -0.063021 13 C 5.437861 -0.052085 0.349130 0.369332 14 H -0.052085 0.542568 -0.002478 0.003534 15 H 0.349130 -0.002478 0.503250 -0.041410 16 H 0.369332 0.003534 -0.041410 0.548156 Mulliken atomic charges: 1 1 C -0.403498 2 H 0.201609 3 H 0.199315 4 C -0.228612 5 C -0.431052 6 H 0.218044 7 C -0.410553 8 H 0.249083 9 H 0.210138 10 H 0.228700 11 H 0.214738 12 C -0.247667 13 C -0.416365 14 H 0.197531 15 H 0.235934 16 H 0.182655 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002574 4 C -0.010568 5 C 0.028169 7 C 0.032885 12 C -0.050136 13 C 0.002224 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 967.2123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8317 Y= -0.8391 Z= 1.0163 Tot= 1.5584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4844 YY= -39.3732 ZZ= -40.7441 XY= -2.7043 XZ= 1.5416 YZ= 1.5284 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2838 YY= 2.8273 ZZ= 1.4565 XY= -2.7043 XZ= 1.5416 YZ= 1.5284 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.8184 YYY= -1.1802 ZZZ= 2.0221 XYY= -1.5105 XXY= -9.1302 XXZ= 11.2292 XZZ= 3.4726 YZZ= -1.0120 YYZ= 0.6762 XYZ= -1.8508 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1309.7020 YYYY= -120.4551 ZZZZ= -69.1272 XXXY= -25.3404 XXXZ= -3.6321 YYYX= -3.9645 YYYZ= 6.3241 ZZZX= 7.1389 ZZZY= 0.5618 XXYY= -219.7586 XXZZ= -221.9325 YYZZ= -30.2345 XXYZ= 7.8761 YYXZ= 1.7621 ZZXY= -6.5542 N-N= 2.066108712224D+02 E-N=-9.499984709746D+02 KE= 2.302136037973D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.117805676 0.062502128 -0.088363521 2 1 -0.004315137 -0.024363714 0.020694350 3 1 -0.003596095 -0.006665792 0.031510683 4 6 -0.151243463 -0.028898802 0.088060620 5 6 0.000238074 -0.021427436 -0.021466950 6 1 0.007774256 0.007377469 -0.032088215 7 6 -0.001903431 0.010159796 0.053240244 8 1 0.009888512 0.013471083 -0.020588612 9 1 0.005144968 0.008387704 0.020811061 10 1 -0.005387465 -0.017874203 0.017516707 11 1 -0.006669763 -0.007948300 -0.019218631 12 6 0.116114429 0.003477160 -0.079486318 13 6 -0.097158857 0.062959036 0.030364057 14 1 0.005970023 0.006320437 0.018464636 15 1 0.013589284 -0.059938969 -0.001307114 16 1 -0.006251011 -0.007537598 -0.018142997 ------------------------------------------------------------------- Cartesian Forces: Max 0.151243463 RMS 0.046832666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.109894444 RMS 0.026886531 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00577 0.00677 0.00763 Eigenvalues --- 0.03001 0.03066 0.04192 0.04371 0.04832 Eigenvalues --- 0.05207 0.05481 0.05618 0.09102 0.09185 Eigenvalues --- 0.11340 0.11404 0.12697 0.12724 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21934 0.21985 Eigenvalues --- 0.23428 0.23439 0.28519 0.28519 0.30927 Eigenvalues --- 0.31347 0.31347 0.31350 0.31350 0.31683 Eigenvalues --- 0.31852 0.31852 0.31855 0.31855 0.31856 Eigenvalues --- 0.31878 0.32351 RFO step: Lambda=-1.53295153D-01 EMin= 2.36824051D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.588 Iteration 1 RMS(Cart)= 0.08314694 RMS(Int)= 0.00789479 Iteration 2 RMS(Cart)= 0.00762157 RMS(Int)= 0.00183562 Iteration 3 RMS(Cart)= 0.00008651 RMS(Int)= 0.00183425 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00183425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 -0.02123 0.00000 -0.02647 -0.02647 2.08461 R2 2.11110 -0.02117 0.00000 -0.02641 -0.02641 2.08469 R3 2.91018 -0.10989 0.00000 -0.14749 -0.14749 2.76269 R4 2.84728 0.02108 0.00000 0.02638 0.02638 2.87367 R5 2.11069 -0.01997 0.00000 -0.02490 -0.02490 2.08579 R6 2.86152 0.01852 0.00000 0.02357 0.02357 2.88508 R7 2.12055 -0.02649 0.00000 -0.03340 -0.03340 2.08715 R8 2.12055 -0.02267 0.00000 -0.02858 -0.02858 2.09197 R9 2.12049 -0.02463 0.00000 -0.03106 -0.03106 2.08944 R10 2.12050 -0.02161 0.00000 -0.02724 -0.02724 2.09326 R11 2.91018 0.00644 0.00000 0.00864 0.00864 2.91882 R12 2.83506 -0.08979 0.00000 -0.11082 -0.11082 2.72424 R13 2.11110 -0.02004 0.00000 -0.02500 -0.02500 2.08610 R14 2.11115 -0.02217 0.00000 -0.02766 -0.02766 2.08350 R15 2.11115 -0.02044 0.00000 -0.02550 -0.02550 2.08565 A1 1.88829 0.00285 0.00000 0.02652 0.02125 1.90954 A2 1.93230 0.02817 0.00000 0.06397 0.06065 1.99295 A3 1.93251 0.02652 0.00000 0.06087 0.05754 1.99005 A4 1.92623 0.05319 0.00000 0.08882 0.08656 2.01280 A5 1.89205 -0.00445 0.00000 0.01383 0.01054 1.90259 A6 1.93180 -0.00164 0.00000 0.01754 0.01456 1.94636 A7 1.94790 0.00891 0.00000 0.01468 0.01468 1.96258 A8 1.91361 -0.00308 0.00000 -0.00533 -0.00532 1.90829 A9 1.91020 -0.00202 0.00000 -0.00209 -0.00212 1.90808 A10 1.90927 -0.00285 0.00000 -0.00489 -0.00488 1.90439 A11 1.89327 -0.00142 0.00000 -0.00097 -0.00100 1.89228 A12 1.88854 0.00024 0.00000 -0.00182 -0.00184 1.88670 A13 1.90927 -0.00017 0.00000 0.00085 0.00097 1.91024 A14 1.90922 -0.00387 0.00000 -0.00386 -0.00395 1.90527 A15 1.94788 0.01321 0.00000 0.02133 0.02132 1.96920 A16 1.86847 0.00170 0.00000 0.00103 0.00100 1.86947 A17 1.91365 -0.01066 0.00000 -0.02227 -0.02227 1.89138 A18 1.91363 -0.00069 0.00000 0.00207 0.00198 1.91562 A19 1.93230 0.06680 0.00000 0.10969 0.10687 2.03917 A20 1.88829 0.00756 0.00000 0.04090 0.03851 1.92680 A21 1.93251 -0.02023 0.00000 -0.01837 -0.02377 1.90874 A22 1.93220 0.05217 0.00000 0.10991 0.10631 2.03851 A23 1.93222 0.00527 0.00000 0.02181 0.01800 1.95022 A24 1.88842 0.00571 0.00000 0.03354 0.02775 1.91618 D1 -3.14011 -0.00538 0.00000 -0.01356 -0.01486 3.12821 D2 1.02472 -0.03330 0.00000 -0.09872 -0.10114 0.92358 D3 -1.04581 0.03402 0.00000 0.10147 0.10389 -0.94192 D4 3.11902 0.00611 0.00000 0.01631 0.01761 3.13663 D5 3.14147 -0.01445 0.00000 -0.04552 -0.04609 3.09538 D6 -1.02342 -0.01427 0.00000 -0.04564 -0.04622 -1.06964 D7 1.04554 -0.01701 0.00000 -0.05228 -0.05285 0.99269 D8 -1.04714 0.01352 0.00000 0.04088 0.04145 -1.00569 D9 1.07116 0.01371 0.00000 0.04076 0.04132 1.11248 D10 3.14012 0.01096 0.00000 0.03412 0.03469 -3.10838 D11 -1.02078 -0.00194 0.00000 -0.00539 -0.00538 -1.02616 D12 1.02074 -0.00222 0.00000 -0.00587 -0.00589 1.01486 D13 3.14155 0.00294 0.00000 0.00810 0.00808 -3.13356 D14 3.14158 -0.00197 0.00000 -0.00498 -0.00496 3.13663 D15 -1.10008 -0.00225 0.00000 -0.00546 -0.00546 -1.10554 D16 1.02073 0.00291 0.00000 0.00851 0.00850 1.02923 D17 1.08507 0.00016 0.00000 0.00053 0.00055 1.08562 D18 3.12659 -0.00011 0.00000 0.00005 0.00004 3.12664 D19 -1.03579 0.00504 0.00000 0.01401 0.01401 -1.02178 D20 -3.14088 0.01048 0.00000 0.03450 0.03599 -3.10489 D21 1.02174 -0.01065 0.00000 -0.03689 -0.03856 0.98318 D22 1.02399 0.00924 0.00000 0.03453 0.03618 1.06017 D23 -1.09658 -0.01188 0.00000 -0.03686 -0.03836 -1.13494 D24 -1.02263 0.01383 0.00000 0.04510 0.04670 -0.97594 D25 3.13999 -0.00729 0.00000 -0.02629 -0.02785 3.11214 D26 -1.04715 -0.06944 0.00000 -0.21868 -0.22004 -1.26720 D27 1.04706 -0.02468 0.00000 -0.09042 -0.08774 0.95932 D28 1.04715 -0.02945 0.00000 -0.10757 -0.11025 0.93689 D29 3.14136 0.01531 0.00000 0.02070 0.02205 -3.11977 Item Value Threshold Converged? Maximum Force 0.109894 0.000450 NO RMS Force 0.026887 0.000300 NO Maximum Displacement 0.456151 0.001800 NO RMS Displacement 0.083660 0.001200 NO Predicted change in Energy=-7.891004D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.525205 3.103815 -0.024586 2 1 0 -3.934249 4.127697 0.010639 3 1 0 -3.966978 2.561721 -0.877791 4 6 0 -2.065681 3.039658 0.029949 5 6 0 -1.474642 1.638827 0.001427 6 1 0 -1.713243 3.609999 0.906743 7 6 0 0.052026 1.650234 -0.003915 8 1 0 -1.829001 1.074378 0.882155 9 1 0 -1.823688 1.112383 -0.907705 10 1 0 0.412915 2.209830 -0.886607 11 1 0 0.414789 2.188297 0.893804 12 6 0 0.661724 0.231665 -0.044278 13 6 0 2.099877 0.140058 -0.004842 14 1 0 0.283382 -0.324970 -0.919293 15 1 0 2.642289 0.440639 -0.916451 16 1 0 2.519171 0.666239 0.870049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103129 0.000000 3 H 1.103171 1.800738 0.000000 4 C 1.461951 2.162348 2.160404 0.000000 5 C 2.520253 3.499175 2.799374 1.520680 0.000000 6 H 2.099239 2.450282 3.059864 1.103752 2.182211 7 C 3.861335 4.693445 4.212703 2.533048 1.526721 8 H 2.796051 3.809773 3.143333 2.155133 1.104470 9 H 2.764211 3.793408 2.587502 2.156884 1.107023 10 H 4.129295 4.835401 4.394015 2.769861 2.162758 11 H 4.147911 4.843076 4.741084 2.761122 2.160603 12 C 5.077402 6.025367 5.248694 3.915236 2.558565 13 C 6.358128 7.232716 6.590389 5.075506 3.876021 14 H 5.202153 6.203179 5.138119 4.211873 2.791930 15 H 6.776866 7.596364 6.941390 5.460362 4.384892 16 H 6.578498 7.373392 6.979823 5.230655 4.201307 6 7 8 9 10 6 H 0.000000 7 C 2.790368 0.000000 8 H 2.538382 2.157544 0.000000 9 H 3.089095 2.150448 1.790271 0.000000 10 H 3.114021 1.105682 3.073102 2.491431 0.000000 11 H 2.559282 1.107704 2.505104 3.068193 1.780543 12 C 4.237694 1.544571 2.787858 2.774607 2.164385 13 C 5.235586 2.544470 4.134707 4.141853 2.811993 14 H 4.775447 2.189263 3.108946 2.550659 2.538318 15 H 5.686786 3.000884 4.860971 4.516223 2.846232 16 H 5.155618 2.796223 4.367302 4.713797 3.147194 11 12 13 14 15 11 H 0.000000 12 C 2.183892 0.000000 13 C 2.800423 1.441608 0.000000 14 H 3.101790 1.103919 2.086176 0.000000 15 H 3.360519 2.174165 1.102538 2.480042 0.000000 16 H 2.597238 2.115410 1.103679 3.030346 1.804893 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.160890 0.165513 -0.044246 2 1 0 -4.029226 -0.480567 0.168981 3 1 0 -3.265227 1.114230 0.508960 4 6 0 -1.867124 -0.490447 0.137924 5 6 0 -0.652075 0.371700 -0.166751 6 1 0 -1.854362 -1.428201 -0.444075 7 6 0 0.662140 -0.355679 0.106440 8 1 0 -0.680213 0.681956 -1.226376 9 1 0 -0.683763 1.283895 0.459663 10 1 0 0.698374 -0.664399 1.167530 11 1 0 0.699919 -1.279672 -0.503329 12 6 0 1.902306 0.516188 -0.189425 13 6 0 3.191481 -0.102176 -0.005343 14 1 0 1.860250 1.454465 0.390665 15 1 0 3.514980 -0.277166 1.034040 16 1 0 3.284245 -1.035141 -0.587649 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5184225 1.2525909 1.2090507 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 206.9812875448 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.496173365 A.U. after 15 cycles Convg = 0.2794D-08 -V/T = 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.100171397 0.044340273 -0.079771228 2 1 -0.003053584 -0.018176050 0.020306508 3 1 -0.003814762 -0.008045622 0.025232507 4 6 -0.123837814 -0.027734586 0.079567309 5 6 0.002227303 -0.009560753 -0.021988725 6 1 0.011784221 0.008986474 -0.026304319 7 6 -0.005896089 0.000370560 0.048858627 8 1 0.004634246 0.009023690 -0.011250873 9 1 0.002361593 0.004461603 0.013200024 10 1 -0.001910709 -0.013609028 0.009789832 11 1 -0.003398398 -0.004658770 -0.012229574 12 6 0.097699999 -0.002778387 -0.075355162 13 6 -0.077100198 0.066776625 0.029485377 14 1 -0.002938903 0.008766582 0.010520912 15 1 0.004144182 -0.055737369 0.003399888 16 1 -0.001072484 -0.002425242 -0.013461101 ------------------------------------------------------------------- Cartesian Forces: Max 0.123837814 RMS 0.040078609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.091076069 RMS 0.021112283 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= -8.15D-02 DEPred=-7.89D-02 R= 1.03D+00 SS= 1.41D+00 RLast= 4.43D-01 DXNew= 5.0454D-01 1.3295D+00 Trust test= 1.03D+00 RLast= 4.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.588 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12466065 RMS(Int)= 0.03439215 Iteration 2 RMS(Cart)= 0.04078694 RMS(Int)= 0.01070289 Iteration 3 RMS(Cart)= 0.00308993 RMS(Int)= 0.01035556 Iteration 4 RMS(Cart)= 0.00005021 RMS(Int)= 0.01035547 Iteration 5 RMS(Cart)= 0.00000171 RMS(Int)= 0.01035547 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.01035547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08461 -0.01509 -0.05294 0.00000 -0.05294 2.03167 R2 2.08469 -0.01403 -0.05282 0.00000 -0.05282 2.03187 R3 2.76269 -0.09108 -0.29498 0.00000 -0.29498 2.46770 R4 2.87367 0.00706 0.05277 0.00000 0.05277 2.92644 R5 2.08579 -0.01249 -0.04979 0.00000 -0.04979 2.03600 R6 2.88508 0.00950 0.04713 0.00000 0.04713 2.93222 R7 2.08715 -0.01507 -0.06680 0.00000 -0.06680 2.02035 R8 2.09197 -0.01371 -0.05717 0.00000 -0.05717 2.03480 R9 2.08944 -0.01533 -0.06211 0.00000 -0.06211 2.02732 R10 2.09326 -0.01329 -0.05449 0.00000 -0.05449 2.03877 R11 2.91882 -0.00404 0.01728 0.00000 0.01728 2.93609 R12 2.72424 -0.07387 -0.22164 0.00000 -0.22164 2.50261 R13 2.08610 -0.01175 -0.04999 0.00000 -0.04999 2.03611 R14 2.08350 -0.01597 -0.05531 0.00000 -0.05531 2.02818 R15 2.08565 -0.01223 -0.05100 0.00000 -0.05100 2.03465 A1 1.90954 0.00238 0.04250 0.00000 0.01459 1.92413 A2 1.99295 0.01904 0.12130 0.00000 0.09861 2.09156 A3 1.99005 0.02028 0.11507 0.00000 0.09232 2.08237 A4 2.01280 0.03047 0.17312 0.00000 0.15923 2.17203 A5 1.90259 0.00137 0.02108 0.00000 0.00326 1.90584 A6 1.94636 -0.00117 0.02912 0.00000 0.01241 1.95878 A7 1.96258 0.00284 0.02936 0.00000 0.02933 1.99191 A8 1.90829 -0.00219 -0.01063 0.00000 -0.01057 1.89772 A9 1.90808 -0.00019 -0.00424 0.00000 -0.00444 1.90364 A10 1.90439 -0.00025 -0.00976 0.00000 -0.00968 1.89471 A11 1.89228 0.00008 -0.00200 0.00000 -0.00214 1.89014 A12 1.88670 -0.00038 -0.00368 0.00000 -0.00379 1.88291 A13 1.91024 0.00156 0.00193 0.00000 0.00263 1.91286 A14 1.90527 -0.00189 -0.00790 0.00000 -0.00843 1.89684 A15 1.96920 0.00707 0.04265 0.00000 0.04256 2.01177 A16 1.86947 0.00109 0.00200 0.00000 0.00181 1.87128 A17 1.89138 -0.00846 -0.04453 0.00000 -0.04448 1.84690 A18 1.91562 0.00034 0.00397 0.00000 0.00345 1.91907 A19 2.03917 0.04466 0.21373 0.00000 0.19581 2.23498 A20 1.92680 0.00099 0.07702 0.00000 0.06211 1.98891 A21 1.90874 -0.01040 -0.04755 0.00000 -0.07451 1.83423 A22 2.03851 0.03577 0.21261 0.00000 0.18685 2.22536 A23 1.95022 0.00817 0.03600 0.00000 0.00848 1.95870 A24 1.91618 0.00133 0.05551 0.00000 0.02363 1.93981 D1 3.12821 -0.00781 -0.02972 0.00000 -0.03474 3.09347 D2 0.92358 -0.03101 -0.20229 0.00000 -0.21137 0.71221 D3 -0.94192 0.03068 0.20778 0.00000 0.21686 -0.72506 D4 3.13663 0.00748 0.03522 0.00000 0.04023 -3.10632 D5 3.09538 -0.01327 -0.09217 0.00000 -0.09446 3.00093 D6 -1.06964 -0.01323 -0.09244 0.00000 -0.09482 -1.16446 D7 0.99269 -0.01508 -0.10570 0.00000 -0.10802 0.88467 D8 -1.00569 0.01239 0.08291 0.00000 0.08528 -0.92041 D9 1.11248 0.01243 0.08264 0.00000 0.08491 1.19739 D10 -3.10838 0.01058 0.06937 0.00000 0.07171 -3.03666 D11 -1.02616 -0.00272 -0.01076 0.00000 -0.01071 -1.03688 D12 1.01486 -0.00160 -0.01177 0.00000 -0.01187 1.00298 D13 -3.13356 0.00227 0.01616 0.00000 0.01605 -3.11751 D14 3.13663 -0.00164 -0.00991 0.00000 -0.00978 3.12684 D15 -1.10554 -0.00053 -0.01093 0.00000 -0.01095 -1.11648 D16 1.02923 0.00334 0.01701 0.00000 0.01698 1.04621 D17 1.08562 -0.00110 0.00110 0.00000 0.00123 1.08684 D18 3.12664 0.00002 0.00009 0.00000 0.00006 3.12670 D19 -1.02178 0.00389 0.02802 0.00000 0.02799 -0.99379 D20 -3.10489 0.01162 0.07198 0.00000 0.07928 -3.02561 D21 0.98318 -0.01155 -0.07711 0.00000 -0.08546 0.89772 D22 1.06017 0.01098 0.07237 0.00000 0.08064 1.14081 D23 -1.13494 -0.01220 -0.07672 0.00000 -0.08410 -1.21904 D24 -0.97594 0.01429 0.09339 0.00000 0.10129 -0.87465 D25 3.11214 -0.00889 -0.05570 0.00000 -0.06345 3.04868 D26 -1.26720 -0.06105 -0.44009 0.00000 -0.44152 -1.70872 D27 0.95932 -0.01954 -0.17547 0.00000 -0.16201 0.79731 D28 0.93689 -0.03283 -0.22051 0.00000 -0.23397 0.70292 D29 -3.11977 0.00867 0.04411 0.00000 0.04554 -3.07423 Item Value Threshold Converged? Maximum Force 0.091076 0.000450 NO RMS Force 0.021112 0.000300 NO Maximum Displacement 0.807192 0.001800 NO RMS Displacement 0.142013 0.001200 NO Predicted change in Energy=-1.088663D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.508657 3.165542 -0.058210 2 1 0 -3.933608 4.147531 0.046577 3 1 0 -4.039032 2.608894 -0.809839 4 6 0 -2.220057 2.998053 0.071056 5 6 0 -1.503670 1.626838 0.002258 6 1 0 -1.864392 3.603191 0.888435 7 6 0 0.045117 1.720327 -0.010965 8 1 0 -1.802015 1.040927 0.845300 9 1 0 -1.818716 1.109584 -0.888038 10 1 0 0.363803 2.293419 -0.860043 11 1 0 0.366815 2.251103 0.871502 12 6 0 0.790673 0.361038 -0.113437 13 6 0 2.092577 0.135313 -0.024408 14 1 0 0.452395 -0.263487 -0.923662 15 1 0 2.791217 0.013491 -0.829992 16 1 0 2.541034 0.658706 0.802764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075112 0.000000 3 H 1.075221 1.764076 0.000000 4 C 1.305853 2.063529 2.058176 0.000000 5 C 2.528090 3.501493 2.837604 1.548603 0.000000 6 H 1.947121 2.299279 2.932885 1.077403 2.195768 7 C 3.836689 4.660995 4.255352 2.601985 1.551662 8 H 2.871053 3.851316 3.194096 2.145823 1.069122 9 H 2.787737 3.817773 2.680270 2.155748 1.076770 10 H 4.049627 4.767329 4.414408 2.835452 2.162255 11 H 4.088991 4.771853 4.729314 2.809014 2.154996 12 C 5.133472 6.056564 5.372512 4.006543 2.622908 13 C 6.368458 7.240016 6.658238 5.177182 3.893373 14 H 5.310102 6.295670 5.332584 4.332333 2.873474 15 H 7.086571 7.942413 7.306766 5.901896 4.662788 16 H 6.604866 7.393558 7.049892 5.354991 4.235294 6 7 8 9 10 6 H 0.000000 7 C 2.828483 0.000000 8 H 2.563386 2.146316 0.000000 9 H 3.062028 2.148520 1.734778 0.000000 10 H 3.120501 1.072813 3.027821 2.483071 0.000000 11 H 2.608968 1.078870 2.483755 3.029124 1.732064 12 C 4.308674 1.553713 2.846658 2.822985 2.115121 13 C 5.340137 2.589314 4.091990 4.122290 2.888662 14 H 4.858230 2.221354 3.148506 2.654156 2.559232 15 H 6.124838 3.335441 4.996000 4.738806 3.330363 16 H 5.299538 2.831747 4.360043 4.697821 3.190226 11 12 13 14 15 11 H 0.000000 12 C 2.173040 0.000000 13 C 2.873582 1.324323 0.000000 14 H 3.090809 1.077464 1.912562 0.000000 15 H 3.712103 2.153234 1.073267 2.357028 0.000000 16 H 2.695863 1.997946 1.076693 2.862411 1.773354 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.161590 0.128282 0.012486 2 1 0 -4.021050 -0.491938 0.192824 3 1 0 -3.333511 1.120803 0.388579 4 6 0 -1.963040 -0.384772 0.086680 5 6 0 -0.657365 0.392703 -0.211511 6 1 0 -1.967597 -1.362541 -0.365806 7 6 0 0.638421 -0.385655 0.138852 8 1 0 -0.635011 0.640200 -1.251351 9 1 0 -0.660460 1.313034 0.347431 10 1 0 0.640170 -0.629904 1.183489 11 1 0 0.640642 -1.316414 -0.406715 12 6 0 1.963880 0.383040 -0.118614 13 6 0 3.203545 -0.073660 -0.026497 14 1 0 1.993079 1.365102 0.323689 15 1 0 3.880587 0.035845 0.799049 16 1 0 3.320044 -1.033817 -0.499566 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3393847 1.2190105 1.1828396 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.1954531710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.588148900 A.U. after 14 cycles Convg = 0.5476D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017087771 0.024235403 -0.077556170 2 1 -0.004694465 -0.002401971 0.020416511 3 1 -0.008996926 -0.013755992 0.009356633 4 6 0.013205973 -0.036656376 0.077446216 5 6 0.008094931 0.013623286 -0.023760042 6 1 0.024308188 0.013923879 -0.012095868 7 6 -0.009483600 -0.017675654 0.039530740 8 1 -0.004382935 -0.003201237 0.009496172 9 1 -0.003247243 -0.004717560 -0.004399076 10 1 0.003229683 -0.000025477 -0.007931416 11 1 0.002757962 0.003687487 0.004029504 12 6 0.003076541 -0.011544049 -0.074278363 13 6 0.010623546 0.063983640 0.048302262 14 1 -0.025333842 0.008179980 -0.008531641 15 1 -0.007066291 -0.044486376 0.000690738 16 1 0.014996251 0.006831015 -0.000716200 ------------------------------------------------------------------- Cartesian Forces: Max 0.077556170 RMS 0.026805594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.041919681 RMS 0.012318102 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 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00577 0.00677 0.00783 Eigenvalues --- 0.01334 0.01531 0.01810 0.02187 0.03837 Eigenvalues --- 0.04116 0.05391 0.05568 0.09574 0.09699 Eigenvalues --- 0.12988 0.13059 0.13775 0.14336 0.15794 Eigenvalues --- 0.16000 0.16000 0.16353 0.21908 0.22026 Eigenvalues --- 0.22387 0.22831 0.28468 0.30230 0.30957 Eigenvalues --- 0.31341 0.31348 0.31350 0.31468 0.31702 Eigenvalues --- 0.31732 0.31853 0.31854 0.31855 0.31873 Eigenvalues --- 0.31978 0.38900 RFO step: Lambda=-7.72658661D-02 EMin= 2.36720588D-03 Quartic linear search produced a step of 0.18336. Iteration 1 RMS(Cart)= 0.07243979 RMS(Int)= 0.04129199 Iteration 2 RMS(Cart)= 0.03863151 RMS(Int)= 0.00827980 Iteration 3 RMS(Cart)= 0.00529563 RMS(Int)= 0.00667079 Iteration 4 RMS(Cart)= 0.00009428 RMS(Int)= 0.00667015 Iteration 5 RMS(Cart)= 0.00000110 RMS(Int)= 0.00667015 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00667015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03167 0.00165 -0.00971 0.01408 0.00437 2.03604 R2 2.03187 0.00502 -0.00968 0.02230 0.01262 2.04449 R3 2.46770 0.03614 -0.05409 0.14257 0.08848 2.55618 R4 2.92644 -0.01531 0.00968 -0.04918 -0.03950 2.88693 R5 2.03600 0.00667 -0.00913 0.02583 0.01670 2.05269 R6 2.93222 -0.00666 0.00864 -0.02645 -0.01781 2.91441 R7 2.02035 0.01047 -0.01225 0.03910 0.02685 2.04720 R8 2.03480 0.00685 -0.01048 0.02817 0.01769 2.05249 R9 2.02732 0.00722 -0.01139 0.02991 0.01852 2.04584 R10 2.03877 0.00593 -0.00999 0.02535 0.01536 2.05412 R11 2.93609 -0.01959 0.00317 -0.05687 -0.05370 2.88239 R12 2.50261 0.01700 -0.04064 0.07804 0.03740 2.54001 R13 2.03611 0.00963 -0.00917 0.03308 0.02391 2.06002 R14 2.02818 -0.00007 -0.01014 0.01045 0.00031 2.02849 R15 2.03465 0.00902 -0.00935 0.03177 0.02242 2.05708 A1 1.92413 0.00285 0.00268 0.05922 0.03903 1.96315 A2 2.09156 0.00578 0.01808 0.04589 0.04207 2.13363 A3 2.08237 0.01101 0.01693 0.06902 0.06407 2.14644 A4 2.17203 -0.00457 0.02920 -0.02407 -0.00268 2.16935 A5 1.90584 0.01787 0.00060 0.11349 0.10657 2.01241 A6 1.95878 -0.00198 0.00228 0.02365 0.01633 1.97510 A7 1.99191 -0.00887 0.00538 -0.03560 -0.03020 1.96170 A8 1.89772 0.00004 -0.00194 -0.00565 -0.00755 1.89017 A9 1.90364 0.00345 -0.00081 0.01421 0.01350 1.91714 A10 1.89471 0.00417 -0.00177 0.01644 0.01442 1.90913 A11 1.89014 0.00286 -0.00039 0.01295 0.01256 1.90270 A12 1.88291 -0.00135 -0.00070 -0.00078 -0.00162 1.88129 A13 1.91286 0.00343 0.00048 0.01055 0.01073 1.92360 A14 1.89684 0.00256 -0.00155 0.01490 0.01331 1.91016 A15 2.01177 -0.00748 0.00780 -0.03384 -0.02608 1.98569 A16 1.87128 -0.00044 0.00033 0.00356 0.00378 1.87506 A17 1.84690 -0.00115 -0.00816 -0.00738 -0.01557 1.83132 A18 1.91907 0.00341 0.00063 0.01397 0.01470 1.93377 A19 2.23498 -0.00015 0.03590 -0.01703 0.01202 2.24699 A20 1.98891 -0.01225 0.01139 -0.03483 -0.03222 1.95669 A21 1.83423 0.02189 -0.01366 0.14385 0.12365 1.95789 A22 2.22536 -0.00046 0.03426 -0.00179 0.01421 2.23957 A23 1.95870 0.01978 0.00156 0.11440 0.09751 2.05622 A24 1.93981 -0.00286 0.00433 0.02422 0.00942 1.94923 D1 3.09347 -0.01009 -0.00637 -0.08545 -0.09176 3.00172 D2 0.71221 -0.02540 -0.03876 -0.25122 -0.29561 0.41660 D3 -0.72506 0.02264 0.03976 0.21712 0.26251 -0.46255 D4 -3.10632 0.00733 0.00738 0.05134 0.05866 -3.04767 D5 3.00093 -0.01200 -0.01732 -0.10600 -0.12283 2.87810 D6 -1.16446 -0.01256 -0.01739 -0.11286 -0.12953 -1.29399 D7 0.88467 -0.01221 -0.01981 -0.10902 -0.12821 0.75645 D8 -0.92041 0.01087 0.01564 0.09585 0.11077 -0.80964 D9 1.19739 0.01031 0.01557 0.08899 0.10407 1.30146 D10 -3.03666 0.01066 0.01315 0.09283 0.10538 -2.93128 D11 -1.03688 -0.00331 -0.00196 -0.02101 -0.02306 -1.05994 D12 1.00298 -0.00046 -0.00218 -0.00234 -0.00448 0.99850 D13 -3.11751 0.00066 0.00294 0.00346 0.00638 -3.11112 D14 3.12684 -0.00049 -0.00179 -0.00201 -0.00378 3.12306 D15 -1.11648 0.00237 -0.00201 0.01666 0.01481 -1.10168 D16 1.04621 0.00349 0.00311 0.02247 0.02567 1.07188 D17 1.08684 -0.00270 0.00022 -0.01702 -0.01692 1.06992 D18 3.12670 0.00015 0.00001 0.00165 0.00166 3.12836 D19 -0.99379 0.00128 0.00513 0.00746 0.01253 -0.98126 D20 -3.02561 0.01151 0.01454 0.10173 0.11546 -2.91015 D21 0.89772 -0.01089 -0.01567 -0.09378 -0.10843 0.78930 D22 1.14081 0.01262 0.01479 0.11464 0.12838 1.26919 D23 -1.21904 -0.00978 -0.01542 -0.08088 -0.09551 -1.31455 D24 -0.87465 0.01209 0.01857 0.10764 0.12532 -0.74933 D25 3.04868 -0.01030 -0.01163 -0.08787 -0.09857 2.95011 D26 -1.70872 -0.04192 -0.08096 -0.42699 -0.51323 -2.22195 D27 0.79731 -0.01230 -0.02971 -0.16700 -0.19750 0.59982 D28 0.70292 -0.03188 -0.04290 -0.29933 -0.34143 0.36149 D29 -3.07423 -0.00226 0.00835 -0.03933 -0.02570 -3.09993 Item Value Threshold Converged? Maximum Force 0.041920 0.000450 NO RMS Force 0.012318 0.000300 NO Maximum Displacement 0.557532 0.001800 NO RMS Displacement 0.103082 0.001200 NO Predicted change in Energy=-7.253643D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.512592 3.167408 -0.125557 2 1 0 -4.008193 4.097573 0.098091 3 1 0 -4.079454 2.550875 -0.810435 4 6 0 -2.198175 2.971122 0.126448 5 6 0 -1.487917 1.625087 -0.006171 6 1 0 -1.774649 3.603196 0.901704 7 6 0 0.047468 1.769657 -0.019779 8 1 0 -1.782938 1.001106 0.828823 9 1 0 -1.804818 1.129355 -0.919136 10 1 0 0.358647 2.376177 -0.860821 11 1 0 0.371148 2.277296 0.885258 12 6 0 0.787991 0.447547 -0.193484 13 6 0 2.093039 0.183837 -0.009221 14 1 0 0.351106 -0.167090 -0.980701 15 1 0 2.780553 -0.281542 -0.689661 16 1 0 2.612267 0.718864 0.783941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077425 0.000000 3 H 1.081898 1.795208 0.000000 4 C 1.352675 2.132103 2.143261 0.000000 5 C 2.548003 3.532117 2.867052 1.527699 0.000000 6 H 2.065339 2.424649 3.057929 1.086238 2.195306 7 C 3.826085 4.677764 4.273982 2.551041 1.542237 8 H 2.931792 3.882504 3.219152 2.132302 1.083330 9 H 2.774873 3.834049 2.684493 2.154085 1.086131 10 H 4.019099 4.790826 4.441824 2.804638 2.168954 11 H 4.110655 4.807460 4.770543 2.767419 2.162440 12 C 5.088936 6.034160 5.338224 3.922750 2.569327 13 C 6.351247 7.249406 6.659165 5.118777 3.860111 14 H 5.174777 6.193112 5.200595 4.192015 2.746564 15 H 7.198413 8.116914 7.422727 6.002799 4.724641 16 H 6.658562 7.464352 7.118808 5.352131 4.272824 6 7 8 9 10 6 H 0.000000 7 C 2.744286 0.000000 8 H 2.603124 2.158978 0.000000 9 H 3.071849 2.156338 1.752795 0.000000 10 H 3.027048 1.082612 3.054849 2.497708 0.000000 11 H 2.522444 1.086995 2.504383 3.050973 1.748921 12 C 4.210069 1.525294 2.821563 2.777425 2.085495 13 C 5.242214 2.588300 4.048882 4.112814 2.922275 14 H 4.719888 2.183244 3.032030 2.516460 2.546102 15 H 6.194635 3.482229 4.977594 4.803012 3.599778 16 H 5.251501 2.885883 4.404486 4.751801 3.245109 11 12 13 14 15 11 H 0.000000 12 C 2.164584 0.000000 13 C 2.854396 1.344116 0.000000 14 H 3.075261 1.090118 2.025155 0.000000 15 H 3.851397 2.179007 1.073430 2.449493 0.000000 16 H 2.731591 2.087332 1.088558 3.001953 1.789033 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.161093 0.141243 0.057278 2 1 0 -4.051887 -0.460637 0.128490 3 1 0 -3.344550 1.181151 0.292731 4 6 0 -1.922485 -0.402107 0.038574 5 6 0 -0.641662 0.384135 -0.235615 6 1 0 -1.872582 -1.432404 -0.301883 7 6 0 0.625285 -0.397357 0.167634 8 1 0 -0.602175 0.611587 -1.294063 9 1 0 -0.663976 1.325602 0.305516 10 1 0 0.608513 -0.615680 1.227871 11 1 0 0.647755 -1.347350 -0.360160 12 6 0 1.921212 0.375984 -0.053811 13 6 0 3.185523 -0.080107 -0.041725 14 1 0 1.851252 1.404213 0.301445 15 1 0 4.020741 0.288707 0.522757 16 1 0 3.366220 -1.085937 -0.416708 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8876021 1.2347659 1.1944726 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.8880119796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.646165242 A.U. after 12 cycles Convg = 0.8084D-08 -V/T = 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036071423 0.008162658 -0.029248660 2 1 0.003334119 -0.002874294 0.008711554 3 1 0.004187200 -0.005167633 0.007499308 4 6 -0.050142573 -0.013633243 0.039902182 5 6 0.001862406 0.007568800 -0.015578200 6 1 0.006273332 0.005869429 -0.014569880 7 6 0.001099172 -0.010390798 0.028645683 8 1 0.000577583 0.000082606 0.001466413 9 1 -0.000850441 -0.000803463 0.001131589 10 1 -0.002163428 0.001135113 -0.001639290 11 1 0.000422432 0.000750750 -0.000744369 12 6 0.031838644 -0.017577735 -0.052606904 13 6 -0.013371246 0.044625591 0.026770310 14 1 -0.004445411 0.005942311 0.003201048 15 1 -0.014437521 -0.026283485 0.005074066 16 1 -0.000255692 0.002593391 -0.008014850 ------------------------------------------------------------------- Cartesian Forces: Max 0.052606904 RMS 0.018418799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.039913359 RMS 0.008621403 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.80D-02 DEPred=-7.25D-02 R= 8.00D-01 SS= 1.41D+00 RLast= 9.02D-01 DXNew= 8.4853D-01 2.7063D+00 Trust test= 8.00D-01 RLast= 9.02D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00577 0.00602 0.00677 Eigenvalues --- 0.00852 0.00942 0.01014 0.02878 0.03993 Eigenvalues --- 0.04272 0.05410 0.05572 0.09344 0.09524 Eigenvalues --- 0.12812 0.12911 0.13827 0.14739 0.15809 Eigenvalues --- 0.15993 0.16000 0.16646 0.21586 0.21818 Eigenvalues --- 0.21992 0.22514 0.27588 0.30131 0.30866 Eigenvalues --- 0.31065 0.31345 0.31348 0.31352 0.31514 Eigenvalues --- 0.31733 0.31853 0.31853 0.31855 0.31869 Eigenvalues --- 0.31918 0.52043 RFO step: Lambda=-5.38796971D-02 EMin= 2.36669743D-03 Quartic linear search produced a step of 0.94165. Iteration 1 RMS(Cart)= 0.09315245 RMS(Int)= 0.08113567 Iteration 2 RMS(Cart)= 0.05559704 RMS(Int)= 0.04054047 Iteration 3 RMS(Cart)= 0.03948523 RMS(Int)= 0.01231144 Iteration 4 RMS(Cart)= 0.00533714 RMS(Int)= 0.01119384 Iteration 5 RMS(Cart)= 0.00009925 RMS(Int)= 0.01119337 Iteration 6 RMS(Cart)= 0.00000184 RMS(Int)= 0.01119337 Iteration 7 RMS(Cart)= 0.00000004 RMS(Int)= 0.01119337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03604 -0.00221 0.00412 -0.00979 -0.00568 2.03036 R2 2.04449 -0.00400 0.01188 -0.02250 -0.01062 2.03387 R3 2.55618 -0.03991 0.08332 -0.20589 -0.12257 2.43362 R4 2.88693 -0.00554 -0.03720 0.00224 -0.03496 2.85197 R5 2.05269 -0.00454 0.01572 -0.02758 -0.01186 2.04084 R6 2.91441 -0.00124 -0.01677 0.00545 -0.01132 2.90308 R7 2.04720 0.00093 0.02528 -0.01102 0.01426 2.06146 R8 2.05249 -0.00034 0.01666 -0.01077 0.00588 2.05838 R9 2.04584 0.00129 0.01744 -0.00394 0.01350 2.05934 R10 2.05412 -0.00014 0.01446 -0.00854 0.00592 2.06005 R11 2.88239 -0.00547 -0.05057 0.00984 -0.04073 2.84166 R12 2.54001 -0.02809 0.03522 -0.12078 -0.08555 2.45446 R13 2.06002 -0.00388 0.02252 -0.02928 -0.00676 2.05326 R14 2.02849 -0.00107 0.00029 -0.00263 -0.00234 2.02615 R15 2.05708 -0.00469 0.02111 -0.03168 -0.01057 2.04651 A1 1.96315 0.00769 0.03675 0.06266 0.06836 2.03151 A2 2.13363 -0.00252 0.03961 -0.02647 -0.01791 2.11572 A3 2.14644 -0.00249 0.06033 -0.03979 -0.01051 2.13593 A4 2.16935 -0.00053 -0.00252 0.01592 -0.00945 2.15990 A5 2.01241 0.00376 0.10035 0.00397 0.08228 2.09469 A6 1.97510 0.00263 0.01537 0.04454 0.03591 2.01101 A7 1.96170 -0.00054 -0.02844 0.01369 -0.01475 1.94696 A8 1.89017 0.00000 -0.00711 0.00219 -0.00495 1.88521 A9 1.91714 0.00033 0.01272 -0.00435 0.00854 1.92569 A10 1.90913 -0.00018 0.01358 -0.01238 0.00085 1.90998 A11 1.90270 0.00056 0.01183 -0.00207 0.00981 1.91251 A12 1.88129 -0.00017 -0.00152 0.00248 0.00083 1.88213 A13 1.92360 -0.00120 0.01011 -0.02304 -0.01328 1.91032 A14 1.91016 0.00093 0.01254 -0.00363 0.00905 1.91921 A15 1.98569 -0.00246 -0.02456 -0.00175 -0.02638 1.95931 A16 1.87506 -0.00015 0.00356 0.00122 0.00461 1.87967 A17 1.83132 0.00193 -0.01467 0.02928 0.01426 1.84558 A18 1.93377 0.00106 0.01384 -0.00126 0.01272 1.94649 A19 2.24699 -0.00644 0.01132 -0.03465 -0.04092 2.20607 A20 1.95669 0.00249 -0.03034 0.05942 0.00958 1.96627 A21 1.95789 0.00859 0.11644 0.03026 0.13102 2.08891 A22 2.23957 -0.01226 0.01338 -0.09296 -0.10844 2.13114 A23 2.05622 0.00798 0.09182 0.02461 0.08757 2.14379 A24 1.94923 0.00748 0.00887 0.07857 0.05856 2.00779 D1 3.00172 0.00028 -0.08640 0.07299 -0.00797 2.99375 D2 0.41660 -0.01249 -0.27836 -0.07065 -0.35427 0.06233 D3 -0.46255 0.01217 0.24719 0.06984 0.32229 -0.14026 D4 -3.04767 -0.00061 0.05523 -0.07379 -0.02401 -3.07168 D5 2.87810 -0.00689 -0.11566 -0.07564 -0.18907 2.68902 D6 -1.29399 -0.00746 -0.12197 -0.08100 -0.20044 -1.49443 D7 0.75645 -0.00747 -0.12073 -0.07920 -0.19754 0.55891 D8 -0.80964 0.00600 0.10430 0.05427 0.15603 -0.65361 D9 1.30146 0.00543 0.09799 0.04890 0.14466 1.44612 D10 -2.93128 0.00542 0.09923 0.05071 0.14756 -2.78372 D11 -1.05994 -0.00010 -0.02172 0.01265 -0.00903 -1.06897 D12 0.99850 -0.00044 -0.00422 -0.00176 -0.00592 0.99258 D13 -3.11112 -0.00013 0.00601 -0.00751 -0.00159 -3.11271 D14 3.12306 0.00037 -0.00356 0.00947 0.00602 3.12909 D15 -1.10168 0.00003 0.01394 -0.00494 0.00913 -1.09255 D16 1.07188 0.00034 0.02417 -0.01069 0.01347 1.08535 D17 1.06992 0.00035 -0.01593 0.01477 -0.00120 1.06872 D18 3.12836 0.00002 0.00157 0.00037 0.00190 3.13027 D19 -0.98126 0.00032 0.01180 -0.00539 0.00624 -0.97502 D20 -2.91015 0.00675 0.10873 0.08229 0.18609 -2.72405 D21 0.78930 -0.00622 -0.10210 -0.04858 -0.14551 0.64378 D22 1.26919 0.00834 0.12089 0.09209 0.20789 1.47708 D23 -1.31455 -0.00463 -0.08994 -0.03878 -0.12372 -1.43827 D24 -0.74933 0.00696 0.11801 0.07517 0.18805 -0.56128 D25 2.95011 -0.00602 -0.09282 -0.05570 -0.14355 2.80656 D26 -2.22195 -0.02779 -0.48328 -0.27434 -0.76596 -2.98791 D27 0.59982 -0.01295 -0.18597 -0.21641 -0.41150 0.18831 D28 0.36149 -0.01637 -0.32151 -0.13601 -0.44840 -0.08691 D29 -3.09993 -0.00153 -0.02420 -0.07808 -0.09394 3.08932 Item Value Threshold Converged? Maximum Force 0.039913 0.000450 NO RMS Force 0.008621 0.000300 NO Maximum Displacement 0.607707 0.001800 NO RMS Displacement 0.159073 0.001200 NO Predicted change in Energy=-4.748753D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.412327 3.132294 -0.160406 2 1 0 -3.943506 4.012158 0.152752 3 1 0 -3.946098 2.454927 -0.804332 4 6 0 -2.205025 2.907912 0.227589 5 6 0 -1.470965 1.613122 -0.022116 6 1 0 -1.728023 3.580194 0.925320 7 6 0 0.050638 1.823066 -0.048500 8 1 0 -1.727818 0.919614 0.779810 9 1 0 -1.794645 1.169891 -0.962985 10 1 0 0.308812 2.505915 -0.857590 11 1 0 0.379942 2.277222 0.886210 12 6 0 0.796512 0.549367 -0.335904 13 6 0 2.026161 0.286158 -0.010828 14 1 0 0.282221 -0.084088 -1.053407 15 1 0 2.535609 -0.587017 -0.368077 16 1 0 2.601996 0.909736 0.661761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074420 0.000000 3 H 1.076280 1.827836 0.000000 4 C 1.287814 2.060892 2.073980 0.000000 5 C 2.468987 3.449553 2.728879 1.509198 0.000000 6 H 2.053361 2.385753 3.029485 1.079964 2.198428 7 C 3.703879 4.559146 4.116361 2.518160 1.536244 8 H 2.935563 3.855684 3.128491 2.118018 1.090876 9 H 2.666843 3.733758 2.511023 2.146297 1.089245 10 H 3.837355 4.622961 4.255549 2.767416 2.159329 11 H 4.025898 4.715948 4.648025 2.741096 2.166089 12 C 4.941319 5.890456 5.132537 3.858689 2.524181 13 C 6.140034 7.038946 6.403209 4.983309 3.740434 14 H 4.979181 6.007563 4.938351 4.096267 2.649102 15 H 7.018144 7.962575 7.173303 5.919709 4.583987 16 H 6.464348 7.261384 6.885824 5.223855 4.189444 6 7 8 9 10 6 H 0.000000 7 C 2.683181 0.000000 8 H 2.664555 2.159914 0.000000 9 H 3.062628 2.160552 1.761941 0.000000 10 H 2.912309 1.089754 3.057007 2.494113 0.000000 11 H 2.478464 1.090129 2.509397 3.061785 1.760170 12 C 4.141241 1.503742 2.784626 2.737220 2.082807 13 C 5.081431 2.503238 3.888282 4.035610 2.931486 14 H 4.624219 2.168111 2.899717 2.427758 2.597531 15 H 6.100581 3.476451 4.665232 4.710811 3.842457 16 H 5.094101 2.801441 4.331434 4.694457 3.180393 11 12 13 14 15 11 H 0.000000 12 C 2.156983 0.000000 13 C 2.734785 1.298842 0.000000 14 H 3.057359 1.086540 2.065280 0.000000 15 H 3.797894 2.077706 1.072194 2.408396 0.000000 16 H 2.618762 2.094033 1.082964 3.051368 1.818033 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.053160 0.141613 0.103998 2 1 0 -3.949640 -0.450486 0.092997 3 1 0 -3.180074 1.199195 0.258244 4 6 0 -1.895725 -0.396329 -0.067550 5 6 0 -0.622198 0.393455 -0.246569 6 1 0 -1.817055 -1.451548 -0.283527 7 6 0 0.608055 -0.410526 0.200798 8 1 0 -0.526801 0.644656 -1.303833 9 1 0 -0.672870 1.325637 0.314612 10 1 0 0.519110 -0.650719 1.260024 11 1 0 0.658481 -1.350478 -0.349047 12 6 0 1.882439 0.376327 0.066460 13 6 0 3.079421 -0.111274 -0.061875 14 1 0 1.752737 1.427639 0.308309 15 1 0 3.954500 0.506432 -0.014170 16 1 0 3.268613 -1.159916 -0.255183 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1330348 1.3091939 1.2619404 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8886938803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.683536924 A.U. after 13 cycles Convg = 0.3893D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037555347 0.013626556 -0.014591187 2 1 -0.001051496 0.000192791 -0.002813294 3 1 0.000107647 0.000866004 0.000672028 4 6 0.027962106 -0.014972378 0.024861612 5 6 0.002103519 0.001848006 -0.001591193 6 1 0.000837021 0.001114182 -0.004809456 7 6 0.004477744 0.001249261 0.003000847 8 1 0.002606828 0.000696971 -0.002490363 9 1 -0.000072153 0.000948792 0.003068950 10 1 -0.004408213 0.002641184 0.002659362 11 1 -0.000024820 -0.002101590 -0.003122904 12 6 -0.018298965 0.003933948 -0.024971622 13 6 0.024198027 -0.005714301 0.017343851 14 1 0.003572562 -0.001518038 0.007296893 15 1 -0.000526647 -0.001692723 -0.000251954 16 1 -0.003927812 -0.001118665 -0.004261571 ------------------------------------------------------------------- Cartesian Forces: Max 0.037555347 RMS 0.010782127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043692168 RMS 0.006735250 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.74D-02 DEPred=-4.75D-02 R= 7.87D-01 SS= 1.41D+00 RLast= 1.28D+00 DXNew= 1.4270D+00 3.8322D+00 Trust test= 7.87D-01 RLast= 1.28D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00238 0.00286 0.00556 0.00577 Eigenvalues --- 0.00625 0.00676 0.00790 0.02941 0.04186 Eigenvalues --- 0.04360 0.05516 0.05610 0.09227 0.09285 Eigenvalues --- 0.12739 0.12830 0.14562 0.15757 0.15957 Eigenvalues --- 0.15999 0.16013 0.16659 0.21315 0.21937 Eigenvalues --- 0.21979 0.22219 0.27822 0.30553 0.30833 Eigenvalues --- 0.31058 0.31345 0.31348 0.31356 0.31543 Eigenvalues --- 0.31762 0.31853 0.31854 0.31857 0.31876 Eigenvalues --- 0.32096 0.62042 RFO step: Lambda=-1.51888053D-02 EMin= 2.36118691D-03 Quartic linear search produced a step of 0.01415. Iteration 1 RMS(Cart)= 0.07223596 RMS(Int)= 0.00968487 Iteration 2 RMS(Cart)= 0.01280830 RMS(Int)= 0.00294934 Iteration 3 RMS(Cart)= 0.00020746 RMS(Int)= 0.00294176 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00294176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03036 -0.00014 -0.00008 -0.00066 -0.00074 2.02962 R2 2.03387 -0.00100 -0.00015 -0.00538 -0.00553 2.02834 R3 2.43362 0.04369 -0.00173 0.09678 0.09504 2.52866 R4 2.85197 0.00598 -0.00049 0.01493 0.01443 2.86640 R5 2.04084 -0.00204 -0.00017 -0.00926 -0.00943 2.03140 R6 2.90308 0.00446 -0.00016 0.01200 0.01184 2.91492 R7 2.06146 -0.00289 0.00020 -0.00824 -0.00804 2.05342 R8 2.05838 -0.00302 0.00008 -0.00881 -0.00873 2.04965 R9 2.05934 -0.00136 0.00019 -0.00292 -0.00273 2.05661 R10 2.06005 -0.00356 0.00008 -0.01005 -0.00996 2.05008 R11 2.84166 0.00859 -0.00058 0.02793 0.02736 2.86902 R12 2.45446 0.02363 -0.00121 0.04540 0.04419 2.49865 R13 2.05326 -0.00562 -0.00010 -0.01976 -0.01986 2.03340 R14 2.02615 0.00121 -0.00003 0.00464 0.00461 2.03076 R15 2.04651 -0.00538 -0.00015 -0.01944 -0.01959 2.02692 A1 2.03151 -0.00184 0.00097 0.00370 -0.00185 2.02966 A2 2.11572 0.00277 -0.00025 0.01014 0.00350 2.11921 A3 2.13593 -0.00092 -0.00015 -0.01249 -0.01903 2.11690 A4 2.15990 0.00597 -0.00013 0.02815 0.02020 2.18010 A5 2.09469 -0.00283 0.00116 -0.00261 -0.00924 2.08545 A6 2.01101 -0.00218 0.00051 0.01367 0.00635 2.01736 A7 1.94696 0.00552 -0.00021 0.02733 0.02709 1.97405 A8 1.88521 0.00003 -0.00007 0.01182 0.01178 1.89699 A9 1.92569 -0.00241 0.00012 -0.01214 -0.01195 1.91373 A10 1.90998 -0.00263 0.00001 -0.01401 -0.01427 1.89571 A11 1.91251 -0.00116 0.00014 -0.00673 -0.00660 1.90591 A12 1.88213 0.00049 0.00001 -0.00726 -0.00734 1.87479 A13 1.91032 -0.00350 -0.00019 -0.01930 -0.02013 1.89019 A14 1.91921 -0.00028 0.00013 -0.01185 -0.01187 1.90734 A15 1.95931 0.00264 -0.00037 0.01264 0.01210 1.97141 A16 1.87967 0.00004 0.00007 -0.00790 -0.00793 1.87174 A17 1.84558 0.00383 0.00020 0.04894 0.04924 1.89482 A18 1.94649 -0.00277 0.00018 -0.02147 -0.02116 1.92533 A19 2.20607 -0.00281 -0.00058 -0.01282 -0.02263 2.18345 A20 1.96627 0.00569 0.00014 0.05643 0.04729 2.01356 A21 2.08891 -0.00191 0.00185 0.00430 -0.00302 2.08589 A22 2.13114 -0.00004 -0.00153 -0.01625 -0.01832 2.11282 A23 2.14379 -0.00197 0.00124 -0.00833 -0.00762 2.13616 A24 2.00779 0.00203 0.00083 0.02604 0.02633 2.03412 D1 2.99375 0.00442 -0.00011 0.28710 0.28582 -3.00362 D2 0.06233 -0.00099 -0.00501 0.05412 0.04918 0.11151 D3 -0.14026 0.00277 0.00456 0.06693 0.07142 -0.06884 D4 -3.07168 -0.00265 -0.00034 -0.16605 -0.16522 3.04629 D5 2.68902 -0.00318 -0.00268 -0.15012 -0.15331 2.53572 D6 -1.49443 -0.00306 -0.00284 -0.14316 -0.14624 -1.64067 D7 0.55891 -0.00380 -0.00280 -0.15177 -0.15494 0.40397 D8 -0.65361 0.00187 0.00221 0.07083 0.07327 -0.58034 D9 1.44612 0.00199 0.00205 0.07778 0.08034 1.52646 D10 -2.78372 0.00125 0.00209 0.06918 0.07164 -2.71208 D11 -1.06897 0.00275 -0.00013 0.03626 0.03591 -1.03306 D12 0.99258 0.00053 -0.00008 0.00799 0.00797 1.00055 D13 -3.11271 -0.00136 -0.00002 -0.01968 -0.01966 -3.13236 D14 3.12909 0.00096 0.00009 0.01351 0.01350 -3.14060 D15 -1.09255 -0.00125 0.00013 -0.01475 -0.01444 -1.10698 D16 1.08535 -0.00315 0.00019 -0.04242 -0.04206 1.04329 D17 1.06872 0.00260 -0.00002 0.03458 0.03433 1.10305 D18 3.13027 0.00039 0.00003 0.00631 0.00639 3.13666 D19 -0.97502 -0.00151 0.00009 -0.02136 -0.02123 -0.99625 D20 -2.72405 0.00336 0.00263 0.18584 0.18988 -2.53418 D21 0.64378 -0.00147 -0.00206 -0.05949 -0.06243 0.58135 D22 1.47708 0.00374 0.00294 0.17156 0.17528 1.65236 D23 -1.43827 -0.00109 -0.00175 -0.07377 -0.07703 -1.51530 D24 -0.56128 0.00287 0.00266 0.16345 0.16736 -0.39391 D25 2.80656 -0.00196 -0.00203 -0.08188 -0.08495 2.72161 D26 -2.98791 -0.00374 -0.01084 -0.14683 -0.15593 3.13934 D27 0.18831 -0.00421 -0.00582 -0.20078 -0.20485 -0.01654 D28 -0.08691 0.00225 -0.00635 0.11983 0.11173 0.02482 D29 3.08932 0.00179 -0.00133 0.06588 0.06281 -3.13106 Item Value Threshold Converged? Maximum Force 0.043692 0.000450 NO RMS Force 0.006735 0.000300 NO Maximum Displacement 0.208670 0.001800 NO RMS Displacement 0.074942 0.001200 NO Predicted change in Energy=-1.094315D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.466921 3.138600 -0.123456 2 1 0 -3.917808 4.098899 0.044083 3 1 0 -3.960531 2.498277 -0.829446 4 6 0 -2.244026 2.852049 0.338012 5 6 0 -1.463948 1.594049 0.006798 6 1 0 -1.740434 3.556342 0.975140 7 6 0 0.056369 1.833873 -0.095473 8 1 0 -1.647267 0.856141 0.783096 9 1 0 -1.823086 1.177762 -0.928156 10 1 0 0.233995 2.574054 -0.873289 11 1 0 0.416173 2.254952 0.837344 12 6 0 0.832490 0.575236 -0.439646 13 6 0 2.040102 0.279669 0.010465 14 1 0 0.322056 -0.119542 -1.083527 15 1 0 2.529834 -0.633436 -0.274554 16 1 0 2.586486 0.933545 0.661907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074031 0.000000 3 H 1.073353 1.823970 0.000000 4 C 1.338109 2.107741 2.105826 0.000000 5 C 2.532687 3.506721 2.783857 1.516835 0.000000 6 H 2.088583 2.429443 3.050388 1.074972 2.205612 7 C 3.757215 4.576450 4.137105 2.552726 1.542510 8 H 3.056566 4.027030 3.263142 2.130227 1.086624 9 H 2.682278 3.723727 2.514393 2.140937 1.084627 10 H 3.818081 4.517100 4.195440 2.772205 2.148947 11 H 4.096632 4.776275 4.689663 2.771736 2.159040 12 C 5.015550 5.934267 5.179100 3.905583 2.551650 13 C 6.206345 7.077029 6.452540 5.007812 3.742456 14 H 5.088572 6.086311 5.025742 4.175632 2.704628 15 H 7.086054 8.004287 7.227751 5.942524 4.581610 16 H 6.490208 7.259960 6.894633 5.207631 4.155893 6 7 8 9 10 6 H 0.000000 7 C 2.709541 0.000000 8 H 2.708624 2.151793 0.000000 9 H 3.047459 2.157821 1.750067 0.000000 10 H 2.877490 1.088309 3.038746 2.486810 0.000000 11 H 2.522609 1.084857 2.493471 3.048215 1.749651 12 C 4.184322 1.518218 2.779064 2.766544 2.131083 13 C 5.095060 2.522295 3.811294 4.075758 3.050778 14 H 4.690852 2.205146 2.883482 2.511727 2.703223 15 H 6.111560 3.498245 4.559127 4.759785 3.989655 16 H 5.069459 2.790289 4.236194 4.693855 3.253046 11 12 13 14 15 11 H 0.000000 12 C 2.150690 0.000000 13 C 2.687492 1.322228 0.000000 14 H 3.055622 1.076031 2.075541 0.000000 15 H 3.747888 2.090244 1.074632 2.406826 0.000000 16 H 2.546989 2.101977 1.072599 3.046831 1.826362 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.102614 0.146095 0.098607 2 1 0 -3.963822 -0.466239 0.290727 3 1 0 -3.207518 1.193444 0.308707 4 6 0 -1.906244 -0.394278 -0.160683 5 6 0 -0.608759 0.383176 -0.274194 6 1 0 -1.821309 -1.459217 -0.280087 7 6 0 0.611962 -0.395456 0.257700 8 1 0 -0.437662 0.624321 -1.319817 9 1 0 -0.696705 1.320217 0.264911 10 1 0 0.434828 -0.635108 1.304412 11 1 0 0.698254 -1.335302 -0.277237 12 6 0 1.906659 0.390697 0.154216 13 6 0 3.094288 -0.130652 -0.102727 14 1 0 1.811353 1.454822 0.282266 15 1 0 3.970293 0.488833 -0.163440 16 1 0 3.240532 -1.183262 -0.247961 --------------------------------------------------------------------- Rotational constants (GHZ): 19.2090682 1.2831860 1.2416573 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8615582204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687137530 A.U. after 11 cycles Convg = 0.9597D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033042770 0.001093797 -0.003495272 2 1 -0.003025169 -0.003368796 0.006550285 3 1 -0.002639561 -0.002610320 0.002801917 4 6 -0.021077107 0.005467196 -0.011438046 5 6 -0.005261818 -0.004502957 0.003641045 6 1 -0.000837000 0.000489295 0.002236640 7 6 0.003391491 0.004829279 -0.003975134 8 1 0.001046504 -0.001282375 0.000101216 9 1 -0.001099298 -0.000380429 0.000340151 10 1 -0.000661363 0.000242813 0.000491931 11 1 0.001562392 -0.000685562 -0.000277041 12 6 0.002270434 -0.001348501 0.008687504 13 6 -0.007945832 -0.000076890 -0.005507996 14 1 0.001018348 0.000334474 -0.002063149 15 1 0.000355888 0.001127605 0.000443283 16 1 -0.000140678 0.000671374 0.001462666 ------------------------------------------------------------------- Cartesian Forces: Max 0.033042770 RMS 0.006624623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028086752 RMS 0.004066218 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.60D-03 DEPred=-1.09D-02 R= 3.29D-01 Trust test= 3.29D-01 RLast= 6.52D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00244 0.00474 0.00524 0.00577 Eigenvalues --- 0.00669 0.00771 0.01315 0.02923 0.04144 Eigenvalues --- 0.04213 0.05513 0.05615 0.09332 0.09438 Eigenvalues --- 0.12580 0.12889 0.14282 0.15925 0.15989 Eigenvalues --- 0.16003 0.16018 0.16822 0.21256 0.21776 Eigenvalues --- 0.21977 0.22645 0.27767 0.30179 0.31048 Eigenvalues --- 0.31123 0.31314 0.31348 0.31365 0.31588 Eigenvalues --- 0.31704 0.31842 0.31854 0.31855 0.31871 Eigenvalues --- 0.32260 0.62341 RFO step: Lambda=-5.65178480D-03 EMin= 2.32999959D-03 Quartic linear search produced a step of -0.34476. Iteration 1 RMS(Cart)= 0.06766221 RMS(Int)= 0.03298591 Iteration 2 RMS(Cart)= 0.03524167 RMS(Int)= 0.00969418 Iteration 3 RMS(Cart)= 0.00290174 RMS(Int)= 0.00921703 Iteration 4 RMS(Cart)= 0.00003721 RMS(Int)= 0.00921697 Iteration 5 RMS(Cart)= 0.00000142 RMS(Int)= 0.00921697 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00921697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02962 -0.00072 0.00025 -0.00356 -0.00331 2.02632 R2 2.02834 0.00093 0.00191 -0.00615 -0.00424 2.02410 R3 2.52866 -0.02809 -0.03277 0.02253 -0.01024 2.51842 R4 2.86640 -0.00265 -0.00498 0.01640 0.01143 2.87783 R5 2.03140 0.00125 0.00325 -0.00995 -0.00670 2.02470 R6 2.91492 0.00069 -0.00408 0.01699 0.01290 2.92783 R7 2.05342 0.00077 0.00277 -0.01156 -0.00879 2.04463 R8 2.04965 0.00022 0.00301 -0.01184 -0.00883 2.04081 R9 2.05661 -0.00029 0.00094 -0.00706 -0.00612 2.05049 R10 2.05008 0.00001 0.00343 -0.01312 -0.00969 2.04039 R11 2.86902 -0.00354 -0.00943 0.02800 0.01857 2.88758 R12 2.49865 -0.00867 -0.01524 0.02178 0.00655 2.50519 R13 2.03340 0.00054 0.00685 -0.02290 -0.01605 2.01735 R14 2.03076 -0.00091 -0.00159 0.00185 0.00026 2.03102 R15 2.02692 0.00123 0.00675 -0.02101 -0.01426 2.01266 A1 2.02966 0.00017 0.00064 0.03162 -0.01251 2.01715 A2 2.11921 0.00054 -0.00121 0.03887 -0.00443 2.11479 A3 2.11690 0.00112 0.00656 0.01563 -0.01995 2.09695 A4 2.18010 -0.00124 -0.00697 0.01939 0.01485 2.19495 A5 2.08545 -0.00026 0.00319 -0.02673 -0.02111 2.06433 A6 2.01736 0.00154 -0.00219 0.00630 0.00653 2.02389 A7 1.97405 -0.00549 -0.00934 0.01478 0.00541 1.97946 A8 1.89699 0.00276 -0.00406 0.02450 0.02044 1.91744 A9 1.91373 0.00102 0.00412 -0.01533 -0.01120 1.90253 A10 1.89571 0.00095 0.00492 -0.01298 -0.00809 1.88762 A11 1.90591 0.00195 0.00228 -0.00504 -0.00278 1.90313 A12 1.87479 -0.00101 0.00253 -0.00682 -0.00425 1.87054 A13 1.89019 0.00113 0.00694 -0.01402 -0.00715 1.88304 A14 1.90734 0.00192 0.00409 -0.01088 -0.00701 1.90033 A15 1.97141 -0.00416 -0.00417 0.00276 -0.00160 1.96981 A16 1.87174 -0.00064 0.00273 -0.00617 -0.00323 1.86851 A17 1.89482 0.00206 -0.01698 0.06116 0.04421 1.93902 A18 1.92533 -0.00013 0.00729 -0.03242 -0.02522 1.90011 A19 2.18345 -0.00130 0.00780 -0.02734 -0.01641 2.16704 A20 2.01356 0.00120 -0.01630 0.05008 0.03693 2.05049 A21 2.08589 0.00012 0.00104 -0.02478 -0.02063 2.06526 A22 2.11282 0.00145 0.00632 -0.00859 -0.00331 2.10951 A23 2.13616 -0.00125 0.00263 -0.02126 -0.01967 2.11650 A24 2.03412 -0.00020 -0.00908 0.02860 0.01849 2.05261 D1 -3.00362 -0.00769 -0.09854 -0.30290 -0.39457 2.88500 D2 0.11151 -0.00601 -0.01696 -0.35277 -0.36354 -0.25203 D3 -0.06884 0.00308 -0.02462 0.20644 0.17564 0.10680 D4 3.04629 0.00475 0.05696 0.15658 0.20666 -3.03023 D5 2.53572 -0.00004 0.05285 -0.10390 -0.05081 2.48490 D6 -1.64067 -0.00046 0.05042 -0.09369 -0.04300 -1.68367 D7 0.40397 0.00049 0.05342 -0.09644 -0.04281 0.36116 D8 -0.58034 -0.00164 -0.02526 -0.05532 -0.08082 -0.66116 D9 1.52646 -0.00206 -0.02770 -0.04510 -0.07301 1.45345 D10 -2.71208 -0.00110 -0.02470 -0.04786 -0.07282 -2.78490 D11 -1.03306 0.00049 -0.01238 0.04421 0.03185 -1.00122 D12 1.00055 0.00140 -0.00275 0.02314 0.02037 1.02092 D13 -3.13236 -0.00025 0.00678 -0.02474 -0.01795 3.13287 D14 -3.14060 -0.00012 -0.00465 0.01273 0.00809 -3.13250 D15 -1.10698 0.00078 0.00498 -0.00833 -0.00339 -1.11037 D16 1.04329 -0.00086 0.01450 -0.05622 -0.04171 1.00158 D17 1.10305 -0.00053 -0.01184 0.03096 0.01914 1.12219 D18 3.13666 0.00037 -0.00220 0.00989 0.00766 -3.13886 D19 -0.99625 -0.00127 0.00732 -0.03799 -0.03066 -1.02691 D20 -2.53418 0.00052 -0.06546 0.17391 0.10802 -2.42616 D21 0.58135 0.00158 0.02152 0.08150 0.10336 0.68471 D22 1.65236 0.00032 -0.06043 0.14792 0.08700 1.73936 D23 -1.51530 0.00138 0.02656 0.05550 0.08235 -1.43295 D24 -0.39391 -0.00004 -0.05770 0.13777 0.07983 -0.31409 D25 2.72161 0.00102 0.02929 0.04535 0.07517 2.79678 D26 3.13934 0.00083 0.05376 0.06148 0.11457 -3.02927 D27 -0.01654 0.00134 0.07062 -0.04623 0.02382 0.00729 D28 0.02482 -0.00028 -0.03852 0.15641 0.11847 0.14329 D29 -3.13106 0.00023 -0.02165 0.04871 0.02772 -3.10334 Item Value Threshold Converged? Maximum Force 0.028087 0.000450 NO RMS Force 0.004066 0.000300 NO Maximum Displacement 0.377868 0.001800 NO RMS Displacement 0.088325 0.001200 NO Predicted change in Energy=-5.675094D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.429523 3.204924 -0.189732 2 1 0 -4.009627 3.995561 0.244042 3 1 0 -3.979547 2.493600 -0.771766 4 6 0 -2.225361 2.891222 0.287399 5 6 0 -1.450381 1.616926 -0.020406 6 1 0 -1.746296 3.582835 0.950819 7 6 0 0.075429 1.843930 -0.164706 8 1 0 -1.610285 0.890568 0.765403 9 1 0 -1.830561 1.186276 -0.934902 10 1 0 0.230454 2.579591 -0.947109 11 1 0 0.453225 2.271877 0.751780 12 6 0 0.841859 0.555699 -0.461294 13 6 0 2.008590 0.241296 0.084001 14 1 0 0.390554 -0.143182 -1.130263 15 1 0 2.551123 -0.628826 -0.237994 16 1 0 2.483830 0.888173 0.784025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072281 0.000000 3 H 1.071108 1.813466 0.000000 4 C 1.332693 2.098821 2.087367 0.000000 5 C 2.543111 3.503937 2.780247 1.522882 0.000000 6 H 2.068073 2.406770 3.023432 1.071427 2.212610 7 C 3.760003 4.635113 4.151316 2.568045 1.549339 8 H 3.094860 3.958490 3.247461 2.146957 1.081972 9 H 2.680839 3.745707 2.520685 2.134650 1.079953 10 H 3.789471 4.626240 4.214528 2.766252 2.147256 11 H 4.102774 4.811022 4.692528 2.788201 2.156143 12 C 5.033571 5.988911 5.205555 3.927219 2.564166 13 C 6.199282 7.095002 6.454688 4.998982 3.723942 14 H 5.165985 6.195119 5.116534 4.249752 2.778274 15 H 7.104090 8.041191 7.258381 5.956641 4.593776 16 H 6.425207 7.218894 6.839088 5.141530 4.081202 6 7 8 9 10 6 H 0.000000 7 C 2.754427 0.000000 8 H 2.702070 2.148403 0.000000 9 H 3.050662 2.158358 1.739828 0.000000 10 H 2.918248 1.085073 3.028831 2.487822 0.000000 11 H 2.568292 1.079730 2.483199 3.039590 1.740845 12 C 4.225655 1.528044 2.762233 2.786352 2.169324 13 C 5.100630 2.523372 3.739267 4.082919 3.113291 14 H 4.772865 2.231641 2.943730 2.595954 2.733618 15 H 6.133447 3.499850 4.542321 4.793686 4.022721 16 H 5.018266 2.759340 4.094158 4.653767 3.306875 11 12 13 14 15 11 H 0.000000 12 C 2.137253 0.000000 13 C 2.643549 1.325692 0.000000 14 H 3.062438 1.067535 2.059199 0.000000 15 H 3.714149 2.091542 1.074772 2.387478 0.000000 16 H 2.457445 2.087445 1.065052 3.018277 1.830392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.103771 0.137700 0.125414 2 1 0 -4.006063 -0.423092 -0.020082 3 1 0 -3.221387 1.201724 0.161334 4 6 0 -1.910633 -0.395330 -0.136063 5 6 0 -0.603356 0.373500 -0.274254 6 1 0 -1.846699 -1.456718 -0.267685 7 6 0 0.616148 -0.373382 0.321923 8 1 0 -0.400865 0.569547 -1.318872 9 1 0 -0.704583 1.330425 0.215997 10 1 0 0.404768 -0.575978 1.366746 11 1 0 0.716591 -1.328324 -0.171851 12 6 0 1.922613 0.403567 0.165661 13 6 0 3.082170 -0.148362 -0.163365 14 1 0 1.886528 1.461306 0.305366 15 1 0 3.988639 0.429072 -0.159042 16 1 0 3.164051 -1.194122 -0.347802 --------------------------------------------------------------------- Rotational constants (GHZ): 18.9308396 1.2792403 1.2409175 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.6352605868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.684273173 A.U. after 11 cycles Convg = 0.9909D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010094813 -0.024026444 0.027010779 2 1 0.004372353 0.009139179 -0.008654868 3 1 -0.000203724 0.002106874 -0.009167779 4 6 -0.010202141 0.005355037 -0.010787444 5 6 -0.000734138 0.003876056 -0.004077075 6 1 0.002374924 0.000646148 0.004981968 7 6 -0.002239713 -0.004323240 0.000141503 8 1 -0.001840206 -0.000243256 0.003943354 9 1 -0.001841438 -0.002319623 -0.003006626 10 1 0.002615990 -0.002389979 -0.002896569 11 1 0.002272185 0.001954276 0.003049006 12 6 0.007311916 0.004928632 0.013025131 13 6 -0.011179286 0.004076547 -0.015815289 14 1 -0.003731084 0.000117941 -0.008494634 15 1 -0.001815516 -0.001732226 0.005804534 16 1 0.004745066 0.002834079 0.004944008 ------------------------------------------------------------------- Cartesian Forces: Max 0.027010779 RMS 0.007782173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019185729 RMS 0.004690211 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 2.86D-03 DEPred=-5.68D-03 R=-5.05D-01 Trust test=-5.05D-01 RLast= 6.90D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00255 0.00477 0.00577 0.00616 Eigenvalues --- 0.00753 0.00838 0.02830 0.04122 0.04174 Eigenvalues --- 0.05338 0.05490 0.05578 0.09253 0.09505 Eigenvalues --- 0.12732 0.12942 0.13888 0.15920 0.15962 Eigenvalues --- 0.15990 0.16016 0.16246 0.19978 0.21304 Eigenvalues --- 0.21851 0.21972 0.27094 0.28956 0.30611 Eigenvalues --- 0.31131 0.31308 0.31347 0.31375 0.31489 Eigenvalues --- 0.31651 0.31803 0.31852 0.31854 0.31870 Eigenvalues --- 0.31929 0.49247 RFO step: Lambda=-5.35152172D-03 EMin= 2.27140026D-03 Quartic linear search produced a step of -0.62979. Iteration 1 RMS(Cart)= 0.07372370 RMS(Int)= 0.00761471 Iteration 2 RMS(Cart)= 0.00743913 RMS(Int)= 0.00211621 Iteration 3 RMS(Cart)= 0.00007896 RMS(Int)= 0.00211498 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00211498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02632 0.00087 0.00208 -0.00081 0.00128 2.02759 R2 2.02410 0.00369 0.00267 0.01057 0.01324 2.03734 R3 2.51842 -0.01919 0.00645 -0.08953 -0.08309 2.43534 R4 2.87783 -0.00826 -0.00720 -0.02253 -0.02972 2.84810 R5 2.02470 0.00456 0.00422 0.01377 0.01799 2.04269 R6 2.92783 -0.00117 -0.00813 -0.00060 -0.00872 2.91910 R7 2.04463 0.00330 0.00554 0.01027 0.01580 2.06043 R8 2.04081 0.00412 0.00556 0.00786 0.01342 2.05424 R9 2.05049 0.00084 0.00385 0.00211 0.00596 2.05645 R10 2.04039 0.00416 0.00610 0.00660 0.01271 2.05310 R11 2.88758 -0.01086 -0.01169 -0.03505 -0.04674 2.84084 R12 2.50519 -0.01057 -0.00412 -0.02097 -0.02509 2.48010 R13 2.01735 0.00682 0.01011 0.01488 0.02499 2.04234 R14 2.03102 -0.00125 -0.00017 -0.00521 -0.00538 2.02565 R15 2.01266 0.00709 0.00898 0.01757 0.02655 2.03921 A1 2.01715 -0.00037 0.00788 -0.01675 -0.00065 2.01651 A2 2.11479 0.00166 0.00279 0.00417 0.01518 2.12997 A3 2.09695 0.00459 0.01257 0.01890 0.03970 2.13664 A4 2.19495 -0.00512 -0.00935 -0.01482 -0.02438 2.17057 A5 2.06433 0.00442 0.01330 0.01653 0.02960 2.09393 A6 2.02389 0.00070 -0.00411 -0.00194 -0.00624 2.01765 A7 1.97946 -0.00485 -0.00341 -0.04318 -0.04655 1.93291 A8 1.91744 -0.00091 -0.01288 0.01289 0.00010 1.91754 A9 1.90253 0.00220 0.00705 0.00489 0.01199 1.91452 A10 1.88762 0.00314 0.00510 0.01485 0.01974 1.90736 A11 1.90313 0.00113 0.00175 0.01154 0.01320 1.91633 A12 1.87054 -0.00049 0.00268 0.00131 0.00371 1.87424 A13 1.88304 0.00369 0.00451 0.02463 0.02871 1.91175 A14 1.90033 0.00097 0.00441 0.01167 0.01604 1.91637 A15 1.96981 -0.00322 0.00101 -0.03270 -0.03151 1.93830 A16 1.86851 -0.00012 0.00203 0.00686 0.00831 1.87682 A17 1.93902 -0.00265 -0.02784 0.00224 -0.02540 1.91363 A18 1.90011 0.00154 0.01589 -0.01032 0.00582 1.90593 A19 2.16704 -0.00008 0.01033 0.00005 0.00937 2.17641 A20 2.05049 -0.00399 -0.02326 -0.01986 -0.04408 2.00641 A21 2.06526 0.00409 0.01299 0.02194 0.03384 2.09910 A22 2.10951 0.00162 0.00208 0.02210 0.01876 2.12827 A23 2.11650 0.00163 0.01239 0.00734 0.01431 2.13081 A24 2.05261 -0.00276 -0.01164 -0.01590 -0.03298 2.01963 D1 2.88500 0.01190 0.24850 -0.04682 0.20137 3.08637 D2 -0.25203 0.01120 0.22896 0.01845 0.24780 -0.00423 D3 0.10680 -0.00697 -0.11062 -0.06384 -0.17484 -0.06805 D4 -3.03023 -0.00768 -0.13016 0.00144 -0.12841 3.12454 D5 2.48490 -0.00117 0.03200 -0.05364 -0.02196 2.46294 D6 -1.68367 -0.00110 0.02708 -0.05473 -0.02783 -1.71150 D7 0.36116 -0.00094 0.02696 -0.04293 -0.01620 0.34497 D8 -0.66116 -0.00047 0.05090 -0.11754 -0.06647 -0.72763 D9 1.45345 -0.00040 0.04598 -0.11863 -0.07234 1.38111 D10 -2.78490 -0.00024 0.04586 -0.10682 -0.06071 -2.84561 D11 -1.00122 -0.00257 -0.02006 -0.00602 -0.02638 -1.02760 D12 1.02092 -0.00022 -0.01283 0.02140 0.00874 1.02966 D13 3.13287 0.00030 0.01131 -0.00486 0.00647 3.13933 D14 -3.13250 -0.00046 -0.00510 -0.00463 -0.00987 3.14081 D15 -1.11037 0.00188 0.00213 0.02279 0.02525 -1.08512 D16 1.00158 0.00240 0.02627 -0.00347 0.02298 1.02456 D17 1.12219 -0.00220 -0.01206 -0.02048 -0.03288 1.08931 D18 -3.13886 0.00015 -0.00483 0.00695 0.00224 -3.13662 D19 -1.02691 0.00066 0.01931 -0.01931 -0.00003 -1.02694 D20 -2.42616 0.00044 -0.06803 0.08446 0.01735 -2.40881 D21 0.68471 0.00116 -0.06510 0.16781 0.10219 0.78690 D22 1.73936 -0.00013 -0.05479 0.07408 0.01986 1.75922 D23 -1.43295 0.00060 -0.05186 0.15742 0.10470 -1.32825 D24 -0.31409 0.00063 -0.05027 0.07072 0.02110 -0.29299 D25 2.79678 0.00136 -0.04734 0.15406 0.10594 2.90272 D26 -3.02927 -0.00489 -0.07216 -0.03108 -0.10200 -3.13127 D27 0.00729 0.00054 -0.01500 0.12318 0.10895 0.11624 D28 0.14329 -0.00549 -0.07461 -0.11439 -0.18978 -0.04649 D29 -3.10334 -0.00006 -0.01746 0.03987 0.02118 -3.08217 Item Value Threshold Converged? Maximum Force 0.019186 0.000450 NO RMS Force 0.004690 0.000300 NO Maximum Displacement 0.207238 0.001800 NO RMS Displacement 0.078118 0.001200 NO Predicted change in Energy=-4.727559D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.376845 3.129718 -0.140892 2 1 0 -3.899961 4.023770 0.138852 3 1 0 -3.890344 2.490536 -0.840962 4 6 0 -2.206848 2.849330 0.320954 5 6 0 -1.454591 1.578992 0.017872 6 1 0 -1.721456 3.526692 1.009446 7 6 0 0.051374 1.866536 -0.170689 8 1 0 -1.585916 0.867086 0.833207 9 1 0 -1.857346 1.120496 -0.881717 10 1 0 0.187233 2.576306 -0.984329 11 1 0 0.455056 2.320174 0.730219 12 6 0 0.809097 0.603203 -0.470335 13 6 0 1.975934 0.292116 0.043617 14 1 0 0.346644 -0.043119 -1.202760 15 1 0 2.482121 -0.618474 -0.208626 16 1 0 2.439332 0.887108 0.815440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072957 0.000000 3 H 1.078116 1.819597 0.000000 4 C 1.288725 2.068599 2.076763 0.000000 5 C 2.474877 3.459972 2.738868 1.507152 0.000000 6 H 2.054551 2.398105 3.033431 1.080946 2.201810 7 C 3.653656 4.512486 4.046701 2.511407 1.544723 8 H 3.045620 3.975121 3.278540 2.139451 1.090334 9 H 2.625770 3.693621 2.451887 2.134815 1.087056 10 H 3.704092 4.479045 4.080998 2.740425 2.166709 11 H 4.012189 4.713611 4.623866 2.744674 2.168765 12 C 4.900400 5.852061 5.077808 3.842805 2.512926 13 C 6.061210 6.961354 6.326827 4.910389 3.664044 14 H 5.005879 6.031016 4.949987 4.148287 2.713970 15 H 6.955646 7.899503 7.118575 5.855984 4.514185 16 H 6.306488 7.105143 6.736427 5.067723 4.034533 6 7 8 9 10 6 H 0.000000 7 C 2.700326 0.000000 8 H 2.668883 2.165047 0.000000 9 H 3.063452 2.169182 1.754667 0.000000 10 H 2.919154 1.088229 3.060870 2.512013 0.000000 11 H 2.504168 1.086453 2.507517 3.063457 1.754140 12 C 4.140076 1.503310 2.739515 2.747133 2.131676 13 C 5.006595 2.495727 3.693348 4.029453 3.077929 14 H 4.681285 2.190693 2.951003 2.512894 2.633346 15 H 6.027948 3.476383 4.454350 4.723139 4.009345 16 H 4.931247 2.762982 4.025337 4.625608 3.341334 11 12 13 14 15 11 H 0.000000 12 C 2.124774 0.000000 13 C 2.626311 1.312414 0.000000 14 H 3.055047 1.080759 2.078563 0.000000 15 H 3.691351 2.088060 1.071926 2.424789 0.000000 16 H 2.449141 2.095588 1.079103 3.052507 1.821350 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.020834 0.138943 0.101914 2 1 0 -3.919409 -0.444109 0.163969 3 1 0 -3.140305 1.196611 0.273373 4 6 0 -1.874977 -0.395470 -0.147537 5 6 0 -0.592992 0.379379 -0.313761 6 1 0 -1.798267 -1.463180 -0.297726 7 6 0 0.589205 -0.372636 0.336665 8 1 0 -0.385212 0.528976 -1.373608 9 1 0 -0.697735 1.362272 0.138610 10 1 0 0.386376 -0.523482 1.395130 11 1 0 0.697078 -1.353045 -0.118904 12 6 0 1.872475 0.392925 0.172122 13 6 0 3.029010 -0.145038 -0.136834 14 1 0 1.801986 1.451219 0.379691 15 1 0 3.920042 0.442871 -0.234045 16 1 0 3.124123 -1.186746 -0.401905 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4652591 1.3343474 1.2949970 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2111239879 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688631163 A.U. after 11 cycles Convg = 0.8306D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036723222 0.011051698 -0.017336546 2 1 -0.000141052 0.001209225 -0.000688420 3 1 0.000847185 0.000252533 0.002440836 4 6 0.029482063 -0.009435079 0.018879315 5 6 0.002210424 0.002930498 -0.000511668 6 1 -0.001298764 -0.002331317 -0.001087184 7 6 0.000304205 -0.003048379 0.002736386 8 1 0.001748213 0.002573882 -0.001225139 9 1 0.000727363 0.000198817 0.001265587 10 1 -0.002055589 -0.001162943 0.000344945 11 1 -0.001301494 0.000964572 -0.000946862 12 6 0.001040860 0.001449825 -0.009702835 13 6 0.001041092 -0.006055917 0.011503210 14 1 0.002938908 0.000774174 0.001330883 15 1 0.001194103 -0.000360511 -0.001871227 16 1 -0.000014294 0.000988923 -0.005131282 ------------------------------------------------------------------- Cartesian Forces: Max 0.036723222 RMS 0.008498646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.041006404 RMS 0.005469251 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 DE= -1.49D-03 DEPred=-4.73D-03 R= 3.16D-01 Trust test= 3.16D-01 RLast= 5.69D-01 DXMaxT set to 7.14D-01 ITU= 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00245 0.00484 0.00577 0.00599 Eigenvalues --- 0.00755 0.01014 0.02851 0.04313 0.04422 Eigenvalues --- 0.04775 0.05515 0.05634 0.09077 0.09179 Eigenvalues --- 0.12520 0.12670 0.14760 0.15914 0.15984 Eigenvalues --- 0.16000 0.16030 0.16583 0.21311 0.21801 Eigenvalues --- 0.21940 0.22522 0.27635 0.30389 0.30879 Eigenvalues --- 0.31262 0.31286 0.31348 0.31393 0.31568 Eigenvalues --- 0.31666 0.31839 0.31854 0.31854 0.31871 Eigenvalues --- 0.36231 0.67183 RFO step: Lambda=-2.61137055D-03 EMin= 2.21640589D-03 Quartic linear search produced a step of -0.38273. Iteration 1 RMS(Cart)= 0.04773474 RMS(Int)= 0.00160519 Iteration 2 RMS(Cart)= 0.00205809 RMS(Int)= 0.00053148 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00053147 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02759 0.00090 0.00078 -0.00033 0.00045 2.02804 R2 2.03734 -0.00214 -0.00344 -0.00130 -0.00474 2.03260 R3 2.43534 0.04101 0.03572 0.01450 0.05022 2.48556 R4 2.84810 0.00498 0.00700 0.00191 0.00892 2.85702 R5 2.04269 -0.00274 -0.00432 -0.00175 -0.00607 2.03662 R6 2.91910 0.00208 -0.00160 0.00571 0.00411 2.92321 R7 2.06043 -0.00281 -0.00268 -0.00334 -0.00602 2.05441 R8 2.05424 -0.00140 -0.00176 -0.00169 -0.00345 2.05079 R9 2.05645 -0.00127 0.00006 -0.00313 -0.00307 2.05338 R10 2.05310 -0.00087 -0.00115 -0.00138 -0.00254 2.05056 R11 2.84084 0.00659 0.01078 0.00269 0.01347 2.85431 R12 2.48010 0.00502 0.00710 -0.00718 -0.00009 2.48002 R13 2.04234 -0.00262 -0.00342 -0.00302 -0.00643 2.03590 R14 2.02565 0.00131 0.00196 -0.00038 0.00158 2.02723 R15 2.03921 -0.00313 -0.00470 -0.00257 -0.00728 2.03193 A1 2.01651 0.00023 0.00504 -0.00282 0.00401 2.02051 A2 2.12997 0.00062 -0.00412 0.00332 0.00099 2.13096 A3 2.13664 -0.00084 -0.00756 0.00062 -0.00515 2.13150 A4 2.17057 0.00370 0.00365 0.00490 0.00885 2.17942 A5 2.09393 -0.00145 -0.00325 -0.00397 -0.00691 2.08702 A6 2.01765 -0.00220 -0.00011 -0.00197 -0.00178 2.01587 A7 1.93291 0.00732 0.01575 0.00367 0.01942 1.95233 A8 1.91754 -0.00218 -0.00786 0.00240 -0.00547 1.91207 A9 1.91452 -0.00173 -0.00030 -0.00129 -0.00155 1.91297 A10 1.90736 -0.00257 -0.00446 -0.00361 -0.00812 1.89923 A11 1.91633 -0.00249 -0.00399 -0.00160 -0.00555 1.91079 A12 1.87424 0.00143 0.00021 0.00031 0.00053 1.87478 A13 1.91175 -0.00253 -0.00825 -0.00262 -0.01091 1.90084 A14 1.91637 -0.00242 -0.00346 -0.00226 -0.00553 1.91084 A15 1.93830 0.00546 0.01267 0.00165 0.01437 1.95268 A16 1.87682 0.00101 -0.00194 0.00112 -0.00083 1.87599 A17 1.91363 -0.00136 -0.00720 0.00515 -0.00212 1.91151 A18 1.90593 -0.00031 0.00743 -0.00305 0.00445 1.91038 A19 2.17641 0.00177 0.00269 -0.00125 0.00179 2.17820 A20 2.00641 0.00105 0.00274 0.00690 0.00998 2.01639 A21 2.09910 -0.00277 -0.00506 -0.00745 -0.01215 2.08695 A22 2.12827 0.00017 -0.00592 0.00694 -0.00069 2.12759 A23 2.13081 -0.00059 0.00205 -0.00369 -0.00335 2.12746 A24 2.01963 0.00084 0.00555 0.00432 0.00816 2.02779 D1 3.08637 0.00151 0.07394 -0.02757 0.04639 3.13276 D2 -0.00423 0.00031 0.04430 -0.00188 0.04237 0.03813 D3 -0.06805 0.00178 -0.00031 0.08260 0.08235 0.01430 D4 3.12454 0.00058 -0.02995 0.10829 0.07833 -3.08032 D5 2.46294 -0.00120 0.02785 -0.08400 -0.05617 2.40678 D6 -1.71150 -0.00111 0.02711 -0.08457 -0.05740 -1.76890 D7 0.34497 -0.00170 0.02258 -0.08353 -0.06091 0.28406 D8 -0.72763 -0.00004 0.05637 -0.10874 -0.05244 -0.78007 D9 1.38111 0.00006 0.05563 -0.10931 -0.05368 1.32744 D10 -2.84561 -0.00053 0.05110 -0.10827 -0.05719 -2.90279 D11 -1.02760 0.00041 -0.00209 0.00371 0.00163 -1.02597 D12 1.02966 -0.00130 -0.01114 0.00219 -0.00896 1.02069 D13 3.13933 0.00025 0.00440 -0.00206 0.00232 -3.14153 D14 3.14081 0.00013 0.00068 0.00075 0.00145 -3.14093 D15 -1.08512 -0.00158 -0.00837 -0.00078 -0.00915 -1.09427 D16 1.02456 -0.00002 0.00717 -0.00503 0.00214 1.02670 D17 1.08931 0.00137 0.00526 0.00343 0.00870 1.09801 D18 -3.13662 -0.00035 -0.00379 0.00190 -0.00189 -3.13852 D19 -1.02694 0.00121 0.01175 -0.00235 0.00939 -1.01755 D20 -2.40881 0.00093 -0.04798 0.16393 0.11594 -2.29287 D21 0.78690 -0.00008 -0.07867 0.20247 0.12398 0.91088 D22 1.75922 0.00145 -0.04090 0.16271 0.12171 1.88093 D23 -1.32825 0.00045 -0.07159 0.20125 0.12975 -1.19850 D24 -0.29299 0.00121 -0.03863 0.16015 0.12135 -0.17164 D25 2.90272 0.00020 -0.06932 0.19869 0.12938 3.03211 D26 -3.13127 0.00092 -0.00481 0.01732 0.01236 -3.11891 D27 0.11624 -0.00412 -0.05082 -0.07218 -0.12310 -0.00687 D28 -0.04649 0.00210 0.02729 -0.02271 0.00468 -0.04181 D29 -3.08217 -0.00294 -0.01871 -0.11221 -0.13078 3.07024 Item Value Threshold Converged? Maximum Force 0.041006 0.000450 NO RMS Force 0.005469 0.000300 NO Maximum Displacement 0.175487 0.001800 NO RMS Displacement 0.047568 0.001200 NO Predicted change in Energy=-2.574777D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.398869 3.143912 -0.150063 2 1 0 -3.910875 4.052187 0.104161 3 1 0 -3.923628 2.482011 -0.815977 4 6 0 -2.215584 2.847512 0.341868 5 6 0 -1.444065 1.583841 0.035847 6 1 0 -1.751605 3.514426 1.050002 7 6 0 0.059344 1.867845 -0.192170 8 1 0 -1.547553 0.885188 0.862324 9 1 0 -1.860238 1.107668 -0.846075 10 1 0 0.164482 2.566629 -1.017613 11 1 0 0.476238 2.341142 0.690810 12 6 0 0.830561 0.605667 -0.498029 13 6 0 1.952661 0.253782 0.084534 14 1 0 0.432940 0.000331 -1.295624 15 1 0 2.473144 -0.645059 -0.183797 16 1 0 2.416531 0.863388 0.839101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073192 0.000000 3 H 1.075605 1.819964 0.000000 4 C 1.315300 2.093265 2.095617 0.000000 5 C 2.507917 3.490351 2.771380 1.511871 0.000000 6 H 2.071453 2.417901 3.043919 1.077731 2.202328 7 C 3.686375 4.541122 4.078038 2.533819 1.546896 8 H 3.090976 4.023678 3.318474 2.137254 1.087148 9 H 2.645394 3.711907 2.479375 2.136477 1.085231 10 H 3.712596 4.480378 4.093954 2.755322 2.159415 11 H 4.045734 4.745376 4.652856 2.761173 2.165651 12 C 4.944881 5.892567 5.120944 3.874312 2.532937 13 C 6.086606 6.986366 6.348755 4.916088 3.648174 14 H 5.086961 6.102922 5.036713 4.219300 2.793468 15 H 6.988418 7.931125 7.148210 5.870141 4.512291 16 H 6.324407 7.123527 6.749580 5.063643 4.008550 6 7 8 9 10 6 H 0.000000 7 C 2.744769 0.000000 8 H 2.643814 2.158632 0.000000 9 H 3.065843 2.165700 1.750970 0.000000 10 H 2.974011 1.086604 3.048356 2.501496 0.000000 11 H 2.543403 1.085110 2.498990 3.056566 1.751213 12 C 4.186270 1.510437 2.753928 2.759264 2.135182 13 C 5.028471 2.503281 3.640760 4.016635 3.124352 14 H 4.756370 2.201089 3.059749 2.585914 2.595235 15 H 6.055748 3.484422 4.427419 4.721109 4.042290 16 H 4.944274 2.762026 3.964212 4.603286 3.379370 11 12 13 14 15 11 H 0.000000 12 C 2.133250 0.000000 13 C 2.627635 1.312369 0.000000 14 H 3.070373 1.077354 2.068484 0.000000 15 H 3.697292 2.088334 1.072763 2.411456 0.000000 16 H 2.443457 2.090368 1.075252 3.039169 1.823442 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.046027 0.155516 0.101314 2 1 0 -3.943135 -0.422500 0.214610 3 1 0 -3.162229 1.221217 0.189097 4 6 0 -1.882687 -0.402554 -0.154051 5 6 0 -0.584247 0.350205 -0.336157 6 1 0 -1.823103 -1.470050 -0.289718 7 6 0 0.594604 -0.354117 0.375972 8 1 0 -0.355980 0.430852 -1.396007 9 1 0 -0.690519 1.358491 0.050874 10 1 0 0.367683 -0.436126 1.435448 11 1 0 0.702881 -1.361238 -0.013192 12 6 0 1.892047 0.397610 0.194399 13 6 0 3.026632 -0.145893 -0.179276 14 1 0 1.862722 1.443361 0.451763 15 1 0 3.926915 0.429722 -0.274022 16 1 0 3.112835 -1.198326 -0.382060 --------------------------------------------------------------------- Rotational constants (GHZ): 18.0530544 1.3189606 1.2848847 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2315692622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690832728 A.U. after 11 cycles Convg = 0.6715D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002237494 -0.000114230 -0.000978287 2 1 0.000246988 0.000058904 0.001177901 3 1 0.001976501 0.000942018 -0.001577253 4 6 -0.000707858 -0.001598488 0.003156082 5 6 -0.001270393 0.000144550 0.000062736 6 1 0.000594253 0.000657577 -0.001762474 7 6 0.000955731 -0.000797165 0.000623786 8 1 0.001131813 0.000570468 0.000173802 9 1 -0.000113430 -0.000287422 0.000434560 10 1 -0.000946679 -0.000280196 -0.000420476 11 1 -0.000161491 0.000424885 -0.000172581 12 6 -0.001442474 0.003866575 -0.006169739 13 6 0.004716508 -0.000615014 0.002369986 14 1 -0.001623788 -0.001242559 0.001945081 15 1 0.000308521 -0.000309460 -0.000350724 16 1 -0.001426707 -0.001420443 0.001487599 ------------------------------------------------------------------- Cartesian Forces: Max 0.006169739 RMS 0.001685638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005262079 RMS 0.000995866 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 Update second derivatives using D2CorX and points 8 9 DE= -2.20D-03 DEPred=-2.57D-03 R= 8.55D-01 SS= 1.41D+00 RLast= 4.06D-01 DXNew= 1.2000D+00 1.2187D+00 Trust test= 8.55D-01 RLast= 4.06D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00299 0.00485 0.00577 0.00589 Eigenvalues --- 0.00776 0.01247 0.02846 0.04227 0.04328 Eigenvalues --- 0.04816 0.05520 0.05635 0.09173 0.09281 Eigenvalues --- 0.12604 0.12784 0.14680 0.15868 0.15984 Eigenvalues --- 0.15995 0.16018 0.16411 0.21315 0.21767 Eigenvalues --- 0.21922 0.22015 0.27370 0.30099 0.30836 Eigenvalues --- 0.31248 0.31298 0.31348 0.31397 0.31508 Eigenvalues --- 0.31677 0.31819 0.31854 0.31854 0.31870 Eigenvalues --- 0.37899 0.59536 RFO step: Lambda=-3.55969340D-03 EMin= 1.93220530D-03 Quartic linear search produced a step of -0.05542. Iteration 1 RMS(Cart)= 0.09105832 RMS(Int)= 0.01407298 Iteration 2 RMS(Cart)= 0.01585788 RMS(Int)= 0.00090477 Iteration 3 RMS(Cart)= 0.00040371 RMS(Int)= 0.00078867 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00078867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02804 0.00021 -0.00002 0.00142 0.00140 2.02944 R2 2.03260 -0.00057 0.00026 -0.00774 -0.00747 2.02512 R3 2.48556 0.00073 -0.00278 0.05670 0.05392 2.53947 R4 2.85702 0.00002 -0.00049 0.01089 0.01040 2.86742 R5 2.03662 -0.00050 0.00034 -0.00942 -0.00909 2.02753 R6 2.92321 0.00040 -0.00023 0.00417 0.00394 2.92715 R7 2.05441 -0.00034 0.00033 -0.00736 -0.00702 2.04739 R8 2.05079 -0.00018 0.00019 -0.00450 -0.00431 2.04648 R9 2.05338 0.00005 0.00017 -0.00209 -0.00192 2.05146 R10 2.05056 -0.00002 0.00014 -0.00298 -0.00284 2.04772 R11 2.85431 0.00018 -0.00075 0.01819 0.01744 2.87175 R12 2.48002 0.00526 0.00000 0.01650 0.01651 2.49652 R13 2.03590 -0.00014 0.00036 -0.00894 -0.00859 2.02732 R14 2.02723 0.00050 -0.00009 0.00431 0.00422 2.03145 R15 2.03193 -0.00038 0.00040 -0.01091 -0.01050 2.02143 A1 2.02051 0.00116 -0.00022 0.01698 0.01563 2.03615 A2 2.13096 -0.00067 -0.00005 -0.00422 -0.00540 2.12556 A3 2.13150 -0.00046 0.00029 -0.01110 -0.01194 2.11956 A4 2.17942 0.00014 -0.00049 0.00932 0.00785 2.18727 A5 2.08702 -0.00007 0.00038 -0.00760 -0.00819 2.07883 A6 2.01587 -0.00003 0.00010 0.00150 0.00061 2.01648 A7 1.95233 0.00043 -0.00108 0.02546 0.02441 1.97673 A8 1.91207 0.00010 0.00030 -0.00533 -0.00494 1.90714 A9 1.91297 0.00001 0.00009 -0.00106 -0.00097 1.91201 A10 1.89923 -0.00051 0.00045 -0.01394 -0.01350 1.88573 A11 1.91079 -0.00027 0.00031 -0.00860 -0.00839 1.90240 A12 1.87478 0.00024 -0.00003 0.00248 0.00237 1.87714 A13 1.90084 -0.00041 0.00060 -0.01922 -0.01865 1.88219 A14 1.91084 -0.00032 0.00031 -0.00860 -0.00847 1.90237 A15 1.95268 0.00004 -0.00080 0.01695 0.01615 1.96883 A16 1.87599 0.00019 0.00005 0.00060 0.00050 1.87648 A17 1.91151 0.00009 0.00012 -0.00076 -0.00055 1.91096 A18 1.91038 0.00041 -0.00025 0.01027 0.01002 1.92040 A19 2.17820 0.00041 -0.00010 0.00125 -0.00219 2.17601 A20 2.01639 -0.00044 -0.00055 0.01443 0.01048 2.02687 A21 2.08695 0.00011 0.00067 -0.00757 -0.01019 2.07676 A22 2.12759 -0.00011 0.00004 -0.01012 -0.01030 2.11729 A23 2.12746 0.00010 0.00019 -0.00185 -0.00188 2.12558 A24 2.02779 0.00006 -0.00045 0.01300 0.01233 2.04012 D1 3.13276 -0.00013 -0.00257 -0.12803 -0.13077 3.00199 D2 0.03813 -0.00122 -0.00235 -0.21474 -0.21699 -0.17885 D3 0.01430 -0.00161 -0.00456 -0.21801 -0.22267 -0.20837 D4 -3.08032 -0.00270 -0.00434 -0.30471 -0.30889 2.89397 D5 2.40678 -0.00115 0.00311 -0.12310 -0.12004 2.28673 D6 -1.76890 -0.00144 0.00318 -0.12767 -0.12455 -1.89345 D7 0.28406 -0.00109 0.00338 -0.12841 -0.12514 0.15891 D8 -0.78007 -0.00010 0.00291 -0.03979 -0.03678 -0.81686 D9 1.32744 -0.00040 0.00297 -0.04436 -0.04129 1.28615 D10 -2.90279 -0.00005 0.00317 -0.04510 -0.04188 -2.94467 D11 -1.02597 0.00002 -0.00009 0.00319 0.00301 -1.02296 D12 1.02069 -0.00017 0.00050 -0.01202 -0.01148 1.00922 D13 -3.14153 0.00015 -0.00013 0.00625 0.00611 -3.13542 D14 -3.14093 -0.00003 -0.00008 0.00296 0.00286 -3.13807 D15 -1.09427 -0.00022 0.00051 -0.01225 -0.01163 -1.10589 D16 1.02670 0.00010 -0.00012 0.00602 0.00596 1.03266 D17 1.09801 0.00013 -0.00048 0.01280 0.01221 1.11022 D18 -3.13852 -0.00006 0.00010 -0.00240 -0.00227 -3.14079 D19 -1.01755 0.00026 -0.00052 0.01586 0.01531 -1.00224 D20 -2.29287 0.00123 -0.00642 0.18308 0.17691 -2.11597 D21 0.91088 -0.00043 -0.00687 0.03041 0.02320 0.93408 D22 1.88093 0.00165 -0.00674 0.19675 0.19029 2.07122 D23 -1.19850 -0.00001 -0.00719 0.04407 0.03658 -1.16192 D24 -0.17164 0.00112 -0.00672 0.19047 0.18410 0.01246 D25 3.03211 -0.00053 -0.00717 0.03780 0.03039 3.06250 D26 -3.11891 -0.00064 -0.00069 -0.03380 -0.03393 3.13035 D27 -0.00687 0.00128 0.00682 0.01012 0.01749 0.01063 D28 -0.04181 0.00106 -0.00026 0.12535 0.12454 0.08273 D29 3.07024 0.00298 0.00725 0.16927 0.17596 -3.03699 Item Value Threshold Converged? Maximum Force 0.005262 0.000450 NO RMS Force 0.000996 0.000300 NO Maximum Displacement 0.329941 0.001800 NO RMS Displacement 0.098685 0.001200 NO Predicted change in Energy=-2.547831D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.419430 3.137426 -0.146983 2 1 0 -4.002469 3.968158 0.204127 3 1 0 -3.805729 2.601181 -0.990574 4 6 0 -2.227303 2.831082 0.392340 5 6 0 -1.418007 1.585641 0.081957 6 1 0 -1.770830 3.520902 1.075673 7 6 0 0.065576 1.886334 -0.246533 8 1 0 -1.444297 0.919983 0.936376 9 1 0 -1.865050 1.061956 -0.753919 10 1 0 0.087994 2.556170 -1.100536 11 1 0 0.513085 2.409618 0.590197 12 6 0 0.864285 0.633083 -0.564033 13 6 0 1.937302 0.237899 0.097615 14 1 0 0.463185 -0.001277 -1.330601 15 1 0 2.455983 -0.665547 -0.167660 16 1 0 2.319189 0.787861 0.931851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073932 0.000000 3 H 1.071650 1.826102 0.000000 4 C 1.343832 2.116502 2.111099 0.000000 5 C 2.542861 3.517208 2.807643 1.517372 0.000000 6 H 2.088019 2.437179 3.042381 1.072922 2.203903 7 C 3.704106 4.591957 4.006446 2.560859 1.548980 8 H 3.160992 4.046209 3.480794 2.135737 1.083432 9 H 2.663089 3.732617 2.488264 2.138912 1.082951 10 H 3.680916 4.519706 3.895536 2.768547 2.146684 11 H 4.066671 4.792528 4.603009 2.779659 2.160177 12 C 4.979546 5.949630 5.085704 3.912003 2.556077 13 C 6.096036 7.014774 6.304892 4.914813 3.615903 14 H 5.130995 6.168782 5.011191 4.269603 2.837695 15 H 6.998822 7.957453 7.110397 5.871387 4.487534 16 H 6.294131 7.113876 6.670718 5.013622 3.914768 6 7 8 9 10 6 H 0.000000 7 C 2.791492 0.000000 8 H 2.625035 2.147749 0.000000 9 H 3.066382 2.159712 1.747651 0.000000 10 H 3.020235 1.085588 3.028867 2.483385 0.000000 11 H 2.585906 1.083609 2.483989 3.046042 1.749502 12 C 4.239336 1.519665 2.768229 2.769343 2.142132 13 C 5.048262 2.517764 3.550207 3.982720 3.198419 14 H 4.815259 2.212775 3.102643 2.623681 2.595040 15 H 6.077679 3.497481 4.352584 4.690341 4.105739 16 H 4.921225 2.770200 3.765807 4.519381 3.497963 11 12 13 14 15 11 H 0.000000 12 C 2.147479 0.000000 13 C 2.643368 1.321103 0.000000 14 H 3.082916 1.072809 2.066404 0.000000 15 H 3.715622 2.092141 1.074996 2.401027 0.000000 16 H 2.451292 2.092455 1.069694 3.030871 1.827576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.060892 0.192558 0.082769 2 1 0 -3.987360 -0.349011 0.123886 3 1 0 -3.106508 1.240764 0.300979 4 6 0 -1.890441 -0.424005 -0.153403 5 6 0 -0.565303 0.273379 -0.398522 6 1 0 -1.853340 -1.496204 -0.140216 7 6 0 0.591742 -0.291711 0.462444 8 1 0 -0.291667 0.164944 -1.441206 9 1 0 -0.670264 1.332192 -0.196826 10 1 0 0.312674 -0.184756 1.506084 11 1 0 0.697277 -1.350998 0.260003 12 6 0 1.911718 0.419534 0.215107 13 6 0 3.017658 -0.171562 -0.200602 14 1 0 1.898577 1.487729 0.313633 15 1 0 3.920686 0.387119 -0.368031 16 1 0 3.053037 -1.220938 -0.405063 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2103946 1.3085149 1.2831855 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2465096300 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687283049 A.U. after 13 cycles Convg = 0.3993D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033232816 -0.005030114 0.009900639 2 1 0.003691081 0.002963751 -0.003386717 3 1 -0.005618826 -0.007395647 0.004636227 4 6 -0.023621713 0.006462478 -0.017030165 5 6 -0.000360036 0.001836541 -0.005739624 6 1 -0.003332975 -0.002719101 0.009902120 7 6 0.001674825 0.001219986 -0.002826573 8 1 -0.001389020 -0.000478584 0.002153147 9 1 -0.001740171 -0.001515580 -0.000490370 10 1 0.001071661 0.000326744 -0.000706673 11 1 0.001999008 -0.000027147 0.000275490 12 6 -0.002185788 -0.000939630 0.012909723 13 6 -0.006991098 -0.000454890 -0.005796788 14 1 0.000607695 0.002104303 -0.006258326 15 1 -0.000524898 0.000747018 0.001544447 16 1 0.003487439 0.002899872 0.000913443 ------------------------------------------------------------------- Cartesian Forces: Max 0.033232816 RMS 0.007591422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034402965 RMS 0.005021190 Search for a local minimum. Step number 10 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 8 10 9 DE= 3.55D-03 DEPred=-2.55D-03 R=-1.39D+00 Trust test=-1.39D+00 RLast= 6.47D-01 DXMaxT set to 6.00D-01 ITU= -1 1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.00434 0.00505 0.00577 0.00584 Eigenvalues --- 0.00900 0.02840 0.03713 0.04178 0.04288 Eigenvalues --- 0.04881 0.05530 0.05631 0.09288 0.09517 Eigenvalues --- 0.12693 0.12932 0.14655 0.15811 0.15969 Eigenvalues --- 0.16000 0.16026 0.16554 0.21300 0.21801 Eigenvalues --- 0.21957 0.22411 0.27666 0.30134 0.30969 Eigenvalues --- 0.31248 0.31288 0.31350 0.31408 0.31482 Eigenvalues --- 0.31674 0.31812 0.31853 0.31854 0.31872 Eigenvalues --- 0.37638 0.67992 RFO step: Lambda=-1.64784815D-03 EMin= 2.02481316D-03 Quartic linear search produced a step of -0.75195. Iteration 1 RMS(Cart)= 0.06903259 RMS(Int)= 0.02057696 Iteration 2 RMS(Cart)= 0.02258858 RMS(Int)= 0.00124982 Iteration 3 RMS(Cart)= 0.00105388 RMS(Int)= 0.00057456 Iteration 4 RMS(Cart)= 0.00000177 RMS(Int)= 0.00057456 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02944 -0.00082 -0.00105 0.00171 0.00066 2.03010 R2 2.02512 0.00208 0.00562 -0.00126 0.00436 2.02948 R3 2.53947 -0.03440 -0.04054 -0.00605 -0.04659 2.49288 R4 2.86742 -0.00619 -0.00782 -0.00443 -0.01224 2.85517 R5 2.02753 0.00314 0.00683 -0.00064 0.00620 2.03373 R6 2.92715 0.00030 -0.00296 0.00121 -0.00176 2.92539 R7 2.04739 0.00203 0.00528 0.00051 0.00579 2.05318 R8 2.04648 0.00183 0.00324 0.00159 0.00483 2.05131 R9 2.05146 0.00078 0.00144 0.00174 0.00318 2.05465 R10 2.04772 0.00103 0.00213 0.00209 0.00423 2.05195 R11 2.87175 -0.00723 -0.01311 -0.00337 -0.01649 2.85526 R12 2.49652 -0.00590 -0.01241 0.01297 0.00056 2.49708 R13 2.02732 0.00300 0.00646 0.00138 0.00784 2.03515 R14 2.03145 -0.00126 -0.00317 0.00271 -0.00046 2.03099 R15 2.02143 0.00345 0.00790 0.00039 0.00829 2.02971 A1 2.03615 0.00043 -0.01176 0.01427 0.00201 2.03816 A2 2.12556 -0.00150 0.00406 -0.00878 -0.00523 2.12033 A3 2.11956 0.00128 0.00898 -0.00375 0.00473 2.12428 A4 2.18727 -0.00401 -0.00590 -0.00635 -0.01152 2.17574 A5 2.07883 0.00209 0.00616 0.00260 0.00949 2.08831 A6 2.01648 0.00197 -0.00046 0.00165 0.00193 2.01841 A7 1.97673 -0.00457 -0.01835 0.00155 -0.01682 1.95991 A8 1.90714 -0.00009 0.00371 -0.00349 0.00015 1.90728 A9 1.91201 0.00134 0.00073 0.00385 0.00459 1.91660 A10 1.88573 0.00252 0.01015 -0.00460 0.00552 1.89125 A11 1.90240 0.00193 0.00631 -0.00034 0.00603 1.90843 A12 1.87714 -0.00098 -0.00178 0.00305 0.00130 1.87844 A13 1.88219 0.00245 0.01402 -0.00604 0.00796 1.89015 A14 1.90237 0.00252 0.00637 -0.00052 0.00594 1.90832 A15 1.96883 -0.00531 -0.01215 -0.00339 -0.01554 1.95329 A16 1.87648 -0.00093 -0.00037 0.00345 0.00314 1.87963 A17 1.91096 0.00108 0.00041 -0.00155 -0.00119 1.90977 A18 1.92040 0.00040 -0.00753 0.00810 0.00058 1.92097 A19 2.17601 -0.00059 0.00165 -0.00576 -0.00162 2.17439 A20 2.02687 -0.00151 -0.00788 -0.00772 -0.01306 2.01381 A21 2.07676 0.00228 0.00766 0.00373 0.01384 2.09061 A22 2.11729 0.00077 0.00774 -0.00726 0.00066 2.11795 A23 2.12558 0.00035 0.00141 0.00381 0.00540 2.13098 A24 2.04012 -0.00109 -0.00927 0.00229 -0.00681 2.03331 D1 3.00199 0.00420 0.09833 0.11665 0.21508 -3.06611 D2 -0.17885 0.00563 0.16316 0.04882 0.21188 0.03303 D3 -0.20837 0.00805 0.16744 0.14816 0.31569 0.10732 D4 2.89397 0.00948 0.23227 0.08033 0.31249 -3.07672 D5 2.28673 0.00038 0.09027 -0.13666 -0.04636 2.24037 D6 -1.89345 0.00052 0.09366 -0.14396 -0.05024 -1.94369 D7 0.15891 0.00006 0.09410 -0.14008 -0.04589 0.11302 D8 -0.81686 -0.00101 0.02766 -0.07101 -0.04344 -0.86030 D9 1.28615 -0.00088 0.03105 -0.07831 -0.04732 1.23883 D10 -2.94467 -0.00133 0.03149 -0.07443 -0.04298 -2.98765 D11 -1.02296 -0.00108 -0.00226 -0.00520 -0.00742 -1.03038 D12 1.00922 0.00049 0.00863 -0.00468 0.00394 1.01316 D13 -3.13542 -0.00078 -0.00460 0.00301 -0.00157 -3.13699 D14 -3.13807 0.00019 -0.00215 0.00145 -0.00070 -3.13877 D15 -1.10589 0.00176 0.00874 0.00197 0.01066 -1.09523 D16 1.03266 0.00050 -0.00448 0.00966 0.00515 1.03781 D17 1.11022 -0.00106 -0.00918 0.00054 -0.00860 1.10162 D18 -3.14079 0.00051 0.00171 0.00106 0.00276 -3.13803 D19 -1.00224 -0.00076 -0.01152 0.00875 -0.00275 -1.00499 D20 -2.11597 -0.00073 -0.13302 0.19462 0.06139 -2.05458 D21 0.93408 0.00166 -0.01744 0.06910 0.05194 0.98601 D22 2.07122 -0.00112 -0.14309 0.20555 0.06221 2.13343 D23 -1.16192 0.00127 -0.02750 0.08003 0.05276 -1.10916 D24 0.01246 -0.00087 -0.13843 0.19746 0.05875 0.07121 D25 3.06250 0.00152 -0.02285 0.07194 0.04930 3.11180 D26 3.13035 0.00037 0.02551 -0.01059 0.01446 -3.13838 D27 0.01063 -0.00146 -0.01315 0.05458 0.04097 0.05160 D28 0.08273 -0.00189 -0.09364 0.11883 0.02564 0.10837 D29 -3.03699 -0.00372 -0.13231 0.18399 0.05215 -2.98485 Item Value Threshold Converged? Maximum Force 0.034403 0.000450 NO RMS Force 0.005021 0.000300 NO Maximum Displacement 0.298909 0.001800 NO RMS Displacement 0.083537 0.001200 NO Predicted change in Energy=-1.486890D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.370890 3.124383 -0.158955 2 1 0 -3.869329 4.050758 0.058931 3 1 0 -3.870095 2.453077 -0.832398 4 6 0 -2.218311 2.813491 0.402415 5 6 0 -1.410871 1.577928 0.079581 6 1 0 -1.776524 3.484755 1.118265 7 6 0 0.062694 1.911017 -0.258238 8 1 0 -1.422898 0.907939 0.934822 9 1 0 -1.861384 1.052010 -0.756346 10 1 0 0.073435 2.583754 -1.112329 11 1 0 0.514292 2.433903 0.579443 12 6 0 0.860472 0.670379 -0.585818 13 6 0 1.902624 0.244414 0.105967 14 1 0 0.469738 0.069033 -1.389276 15 1 0 2.434974 -0.645638 -0.175998 16 1 0 2.235557 0.739267 0.999231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074283 0.000000 3 H 1.073957 1.829495 0.000000 4 C 1.319178 2.091571 2.093574 0.000000 5 C 2.508007 3.487023 2.765027 1.510893 0.000000 6 H 2.074406 2.412961 3.041790 1.076202 2.201944 7 C 3.643023 4.487749 4.011274 2.540454 1.548051 8 H 3.147006 4.077931 3.391061 2.132433 1.086494 9 H 2.632531 3.699865 2.450243 2.138444 1.085508 10 H 3.614496 4.366845 3.955612 2.756688 2.153021 11 H 4.014553 4.701200 4.606138 2.764515 2.165365 12 C 4.910069 5.849246 5.061332 3.879232 2.534837 13 C 6.014512 6.914181 6.251640 4.865197 3.571862 14 H 5.059573 6.064564 4.982763 4.238846 2.823295 15 H 6.922529 7.864830 7.055975 5.826937 4.449729 16 H 6.201808 7.008549 6.600833 4.949296 3.852991 6 7 8 9 10 6 H 0.000000 7 C 2.784625 0.000000 8 H 2.607429 2.153263 0.000000 9 H 3.072396 2.165198 1.753019 0.000000 10 H 3.034749 1.087272 3.039440 2.493289 0.000000 11 H 2.577296 1.085845 2.491499 3.055781 1.754680 12 C 4.216439 1.510940 2.753645 2.753766 2.134864 13 C 5.006065 2.509094 3.490897 3.945067 3.209779 14 H 4.795895 2.199508 3.112437 2.607868 2.560776 15 H 6.039203 3.488690 4.304730 4.655911 4.108838 16 H 4.862990 2.770479 3.662908 4.468197 3.540562 11 12 13 14 15 11 H 0.000000 12 C 2.141890 0.000000 13 C 2.635434 1.321398 0.000000 14 H 3.077409 1.076955 2.078381 0.000000 15 H 3.707194 2.092584 1.074752 2.417633 0.000000 16 H 2.451687 2.099520 1.074079 3.045044 1.827263 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.012465 0.191543 0.093784 2 1 0 -3.907560 -0.359139 0.316580 3 1 0 -3.095964 1.262009 0.071142 4 6 0 -1.875161 -0.421095 -0.173507 5 6 0 -0.555909 0.278329 -0.404112 6 1 0 -1.843129 -1.496492 -0.200077 7 6 0 0.576810 -0.298169 0.479664 8 1 0 -0.267854 0.166493 -1.445738 9 1 0 -0.662551 1.340025 -0.204725 10 1 0 0.286250 -0.188368 1.521624 11 1 0 0.685820 -1.359446 0.277510 12 6 0 1.890288 0.411433 0.246890 13 6 0 2.983199 -0.167246 -0.218694 14 1 0 1.871535 1.477909 0.395584 15 1 0 3.892268 0.387933 -0.361741 16 1 0 3.000612 -1.199695 -0.514313 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7329985 1.3382673 1.3148485 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4470812321 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690567334 A.U. after 11 cycles Convg = 0.6995D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002606918 -0.000853661 0.004981896 2 1 -0.001569951 -0.001995556 0.001390403 3 1 0.001393545 0.001969798 -0.003495719 4 6 -0.000440993 0.002599172 -0.006851661 5 6 -0.003456322 -0.004284936 0.004258755 6 1 0.000726351 0.000754290 -0.000333152 7 6 0.000449201 0.002419272 -0.001217991 8 1 0.001080716 -0.000899371 -0.000260553 9 1 -0.000377347 0.000048032 0.000870278 10 1 0.000267892 0.000019813 0.000722949 11 1 0.000393406 -0.000455027 -0.000929138 12 6 -0.000982368 -0.004392617 0.010351493 13 6 -0.006665892 -0.001512888 -0.003765246 14 1 0.004529711 0.003320764 -0.004553017 15 1 -0.001107098 -0.000090376 0.001730834 16 1 0.003152229 0.003353290 -0.002900129 ------------------------------------------------------------------- Cartesian Forces: Max 0.010351493 RMS 0.003058556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006791764 RMS 0.001722042 Search for a local minimum. Step number 11 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 8 11 9 DE= 2.65D-04 DEPred=-1.49D-03 R=-1.78D-01 Trust test=-1.78D-01 RLast= 6.36D-01 DXMaxT set to 3.00D-01 ITU= -1 -1 1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.54865. Iteration 1 RMS(Cart)= 0.05789102 RMS(Int)= 0.00196138 Iteration 2 RMS(Cart)= 0.00252483 RMS(Int)= 0.00020973 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00020970 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03010 -0.00071 -0.00113 0.00000 -0.00113 2.02897 R2 2.02948 0.00031 0.00171 0.00000 0.00171 2.03119 R3 2.49288 -0.00355 -0.00402 0.00000 -0.00402 2.48886 R4 2.85517 -0.00035 0.00101 0.00000 0.00101 2.85619 R5 2.03373 0.00055 0.00159 0.00000 0.00159 2.03531 R6 2.92539 0.00073 -0.00120 0.00000 -0.00120 2.92420 R7 2.05318 0.00034 0.00068 0.00000 0.00068 2.05385 R8 2.05131 -0.00054 -0.00029 0.00000 -0.00029 2.05103 R9 2.05465 -0.00055 -0.00069 0.00000 -0.00069 2.05395 R10 2.05195 -0.00077 -0.00076 0.00000 -0.00076 2.05119 R11 2.85526 -0.00131 -0.00052 0.00000 -0.00052 2.85474 R12 2.49708 -0.00679 -0.00936 0.00000 -0.00936 2.48772 R13 2.03515 -0.00010 0.00041 0.00000 0.00041 2.03556 R14 2.03099 -0.00093 -0.00206 0.00000 -0.00206 2.02892 R15 2.02971 0.00011 0.00122 0.00000 0.00122 2.03093 A1 2.03816 -0.00098 -0.00968 0.00000 -0.00968 2.02848 A2 2.12033 0.00064 0.00583 0.00000 0.00583 2.12617 A3 2.12428 0.00038 0.00396 0.00000 0.00396 2.12825 A4 2.17574 0.00098 0.00202 0.00000 0.00228 2.17802 A5 2.08831 -0.00049 -0.00071 0.00000 -0.00045 2.08787 A6 2.01841 -0.00045 -0.00139 0.00000 -0.00113 2.01728 A7 1.95991 -0.00347 -0.00416 0.00000 -0.00416 1.95575 A8 1.90728 0.00214 0.00263 0.00000 0.00262 1.90991 A9 1.91660 0.00052 -0.00199 0.00000 -0.00199 1.91461 A10 1.89125 0.00039 0.00438 0.00000 0.00438 1.89563 A11 1.90843 0.00120 0.00129 0.00000 0.00130 1.90973 A12 1.87844 -0.00066 -0.00201 0.00000 -0.00201 1.87643 A13 1.89015 0.00071 0.00586 0.00000 0.00587 1.89602 A14 1.90832 0.00096 0.00138 0.00000 0.00139 1.90971 A15 1.95329 -0.00175 -0.00034 0.00000 -0.00033 1.95296 A16 1.87963 -0.00050 -0.00200 0.00000 -0.00199 1.87764 A17 1.90977 0.00064 0.00095 0.00000 0.00096 1.91073 A18 1.92097 -0.00001 -0.00581 0.00000 -0.00581 1.91516 A19 2.17439 0.00031 0.00209 0.00000 0.00303 2.17742 A20 2.01381 0.00026 0.00141 0.00000 0.00235 2.01616 A21 2.09061 -0.00034 -0.00201 0.00000 -0.00106 2.08954 A22 2.11795 0.00104 0.00529 0.00000 0.00549 2.12344 A23 2.13098 -0.00066 -0.00193 0.00000 -0.00173 2.12925 A24 2.03331 -0.00025 -0.00303 0.00000 -0.00283 2.03048 D1 -3.06611 -0.00284 -0.04626 0.00000 -0.04626 -3.11237 D2 0.03303 -0.00179 0.00280 0.00000 0.00280 0.03583 D3 0.10732 -0.00415 -0.05104 0.00000 -0.05103 0.05629 D4 -3.07672 -0.00310 -0.00197 0.00000 -0.00198 -3.07870 D5 2.24037 -0.00015 0.09130 0.00000 0.09130 2.33167 D6 -1.94369 -0.00045 0.09590 0.00000 0.09590 -1.84779 D7 0.11302 0.00031 0.09384 0.00000 0.09385 0.20686 D8 -0.86030 -0.00117 0.04401 0.00000 0.04401 -0.81629 D9 1.23883 -0.00147 0.04862 0.00000 0.04861 1.28744 D10 -2.98765 -0.00070 0.04656 0.00000 0.04656 -2.94109 D11 -1.03038 0.00051 0.00242 0.00000 0.00242 -1.02796 D12 1.01316 0.00084 0.00413 0.00000 0.00413 1.01729 D13 -3.13699 0.00033 -0.00249 0.00000 -0.00249 -3.13948 D14 -3.13877 -0.00023 -0.00119 0.00000 -0.00119 -3.13995 D15 -1.09523 0.00010 0.00053 0.00000 0.00053 -1.09471 D16 1.03781 -0.00041 -0.00609 0.00000 -0.00609 1.03171 D17 1.10162 -0.00032 -0.00198 0.00000 -0.00198 1.09964 D18 -3.13803 0.00001 -0.00027 0.00000 -0.00027 -3.13830 D19 -1.00499 -0.00050 -0.00689 0.00000 -0.00689 -1.01188 D20 -2.05458 -0.00105 -0.13074 0.00000 -0.13070 -2.18528 D21 0.98601 0.00144 -0.04122 0.00000 -0.04125 0.94476 D22 2.13343 -0.00124 -0.13853 0.00000 -0.13850 1.99493 D23 -1.10916 0.00124 -0.04902 0.00000 -0.04905 -1.15821 D24 0.07121 -0.00101 -0.13324 0.00000 -0.13321 -0.06200 D25 3.11180 0.00147 -0.04372 0.00000 -0.04376 3.06805 D26 -3.13838 -0.00018 0.01068 0.00000 0.01072 -3.12766 D27 0.05160 -0.00337 -0.03207 0.00000 -0.03203 0.01956 D28 0.10837 -0.00280 -0.08239 0.00000 -0.08243 0.02594 D29 -2.98485 -0.00599 -0.12515 0.00000 -0.12519 -3.11003 Item Value Threshold Converged? Maximum Force 0.006792 0.000450 NO RMS Force 0.001722 0.000300 NO Maximum Displacement 0.198180 0.001800 NO RMS Displacement 0.057632 0.001200 NO Predicted change in Energy=-5.606672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.387419 3.135463 -0.153879 2 1 0 -3.893571 4.052116 0.083513 3 1 0 -3.900702 2.469013 -0.822991 4 6 0 -2.217348 2.832636 0.369429 5 6 0 -1.430153 1.581134 0.055605 6 1 0 -1.763043 3.501670 1.080779 7 6 0 0.060942 1.887087 -0.222841 8 1 0 -1.492348 0.894668 0.895929 9 1 0 -1.863280 1.082882 -0.805872 10 1 0 0.123496 2.574892 -1.062111 11 1 0 0.494938 2.382383 0.640011 12 6 0 0.843629 0.634250 -0.538921 13 6 0 1.931733 0.249331 0.094239 14 1 0 0.449313 0.030202 -1.338888 15 1 0 2.456868 -0.645895 -0.180628 16 1 0 2.340429 0.808639 0.915925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073685 0.000000 3 H 1.074861 1.824285 0.000000 4 C 1.317050 2.092512 2.094700 0.000000 5 C 2.508129 3.489264 2.768370 1.511430 0.000000 6 H 2.072941 2.415923 3.043075 1.077041 2.202330 7 C 3.668022 4.518781 4.048881 2.536819 1.547418 8 H 3.116818 4.049120 3.351629 2.135075 1.086853 9 H 2.638406 3.705326 2.464292 2.137367 1.085356 10 H 3.669557 4.430742 4.032686 2.755955 2.156541 11 H 4.033619 4.728289 4.633522 2.762687 2.165527 12 C 4.930120 5.874547 5.094675 3.876542 2.533798 13 C 6.056789 6.956685 6.307582 4.895311 3.616278 14 H 5.076160 6.087665 5.013639 4.228837 2.807559 15 H 6.960968 7.903744 7.108725 5.852439 4.486022 16 H 6.274299 7.076427 6.688227 5.016827 3.943880 6 7 8 9 10 6 H 0.000000 7 C 2.762829 0.000000 8 H 2.627528 2.156212 0.000000 9 H 3.069208 2.165480 1.751897 0.000000 10 H 3.001653 1.086906 3.044343 2.497806 0.000000 11 H 2.558429 1.085442 2.495616 3.056220 1.752783 12 C 4.200031 1.510664 2.753797 2.756790 2.135044 13 C 5.020193 2.506520 3.575402 3.988374 3.164664 14 H 4.774976 2.201003 3.084113 2.596214 2.580351 15 H 6.049883 3.486867 4.373628 4.695027 4.073709 16 H 4.911016 2.766930 3.833795 4.550931 3.456453 11 12 13 14 15 11 H 0.000000 12 C 2.137156 0.000000 13 C 2.629099 1.316444 0.000000 14 H 3.074228 1.077174 2.073508 0.000000 15 H 3.700417 2.090380 1.073661 2.414322 0.000000 16 H 2.441032 2.094613 1.074722 3.044087 1.825282 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.032012 0.170688 0.099725 2 1 0 -3.928532 -0.398109 0.259476 3 1 0 -3.133480 1.239801 0.144755 4 6 0 -1.879755 -0.409259 -0.165956 5 6 0 -0.572220 0.321901 -0.366398 6 1 0 -1.832261 -1.481184 -0.259442 7 6 0 0.586870 -0.333622 0.421828 8 1 0 -0.316585 0.322513 -1.422760 9 1 0 -0.680134 1.356282 -0.055903 10 1 0 0.330862 -0.335936 1.478151 11 1 0 0.696945 -1.367130 0.108893 12 6 0 1.891195 0.401647 0.221273 13 6 0 3.008754 -0.153335 -0.198349 14 1 0 1.866949 1.456795 0.436632 15 1 0 3.912497 0.415167 -0.311499 16 1 0 3.066741 -1.196317 -0.451040 --------------------------------------------------------------------- Rotational constants (GHZ): 17.4622903 1.3267826 1.2973107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3047101237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691397878 A.U. after 11 cycles Convg = 0.4053D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080402 -0.000461270 0.001681274 2 1 -0.000554541 -0.000887614 0.001295289 3 1 0.001693362 0.001428564 -0.002430639 4 6 -0.000690417 0.000237428 -0.001390322 5 6 -0.002298632 -0.001802773 0.001949950 6 1 0.000656816 0.000684120 -0.001116855 7 6 0.000845673 0.000540099 -0.000239297 8 1 0.001101274 -0.000086696 -0.000017682 9 1 -0.000248680 -0.000114712 0.000643099 10 1 -0.000408970 -0.000176215 0.000099620 11 1 0.000113996 0.000030483 -0.000505893 12 6 -0.000726894 0.000242581 0.001327553 13 6 -0.000785140 -0.001019447 -0.000028155 14 1 0.001079636 0.000950319 -0.001024091 15 1 -0.000279533 -0.000157859 0.000631493 16 1 0.000421649 0.000592993 -0.000875344 ------------------------------------------------------------------- Cartesian Forces: Max 0.002430639 RMS 0.000976353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002880805 RMS 0.000711734 Search for a local minimum. Step number 12 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 10 11 9 12 ITU= 0 -1 -1 1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00157 0.00453 0.00488 0.00578 0.00870 Eigenvalues --- 0.02805 0.03304 0.03713 0.04259 0.04463 Eigenvalues --- 0.04836 0.05528 0.05632 0.09195 0.09362 Eigenvalues --- 0.12610 0.12858 0.14724 0.15844 0.15986 Eigenvalues --- 0.16005 0.16038 0.16613 0.21351 0.21870 Eigenvalues --- 0.22057 0.22619 0.27828 0.30156 0.31002 Eigenvalues --- 0.31261 0.31340 0.31350 0.31443 0.31570 Eigenvalues --- 0.31665 0.31840 0.31854 0.31856 0.31901 Eigenvalues --- 0.36920 0.63102 RFO step: Lambda=-1.56735123D-03 EMin= 1.57293214D-03 Quartic linear search produced a step of 0.00008. Iteration 1 RMS(Cart)= 0.08413921 RMS(Int)= 0.00294796 Iteration 2 RMS(Cart)= 0.00383931 RMS(Int)= 0.00014781 Iteration 3 RMS(Cart)= 0.00000691 RMS(Int)= 0.00014771 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02897 -0.00021 0.00000 -0.00024 -0.00024 2.02873 R2 2.03119 -0.00018 0.00000 -0.00010 -0.00010 2.03110 R3 2.48886 -0.00128 0.00000 -0.01407 -0.01407 2.47479 R4 2.85619 -0.00020 0.00000 -0.00558 -0.00558 2.85061 R5 2.03531 -0.00004 0.00000 0.00138 0.00138 2.03670 R6 2.92420 0.00056 0.00000 0.00417 0.00417 2.92836 R7 2.05385 -0.00002 0.00000 0.00023 0.00023 2.05409 R8 2.05103 -0.00036 0.00000 0.00043 0.00043 2.05146 R9 2.05395 -0.00021 0.00000 -0.00039 -0.00039 2.05357 R10 2.05119 -0.00034 0.00000 0.00036 0.00036 2.05155 R11 2.85474 -0.00066 0.00000 -0.00813 -0.00813 2.84661 R12 2.48772 -0.00049 0.00000 0.00642 0.00642 2.49414 R13 2.03556 -0.00017 0.00000 0.00206 0.00206 2.03762 R14 2.02892 -0.00017 0.00000 -0.00019 -0.00019 2.02874 R15 2.03093 -0.00020 0.00000 0.00185 0.00185 2.03278 A1 2.02848 0.00019 0.00000 0.00447 0.00423 2.03271 A2 2.12617 -0.00008 0.00000 -0.00477 -0.00502 2.12115 A3 2.12825 -0.00008 0.00000 0.00123 0.00098 2.12923 A4 2.17802 0.00045 0.00000 -0.00146 -0.00165 2.17637 A5 2.08787 -0.00022 0.00000 0.00300 0.00281 2.09067 A6 2.01728 -0.00023 0.00000 -0.00134 -0.00153 2.01575 A7 1.95575 -0.00131 0.00000 -0.00706 -0.00707 1.94869 A8 1.90991 0.00101 0.00000 0.00311 0.00309 1.91299 A9 1.91461 0.00022 0.00000 0.00286 0.00286 1.91747 A10 1.89563 -0.00011 0.00000 -0.00223 -0.00223 1.89339 A11 1.90973 0.00039 0.00000 0.00183 0.00183 1.91156 A12 1.87643 -0.00016 0.00000 0.00182 0.00181 1.87824 A13 1.89602 0.00011 0.00000 -0.00055 -0.00057 1.89545 A14 1.90971 0.00026 0.00000 0.00203 0.00204 1.91175 A15 1.95296 -0.00077 0.00000 -0.00840 -0.00841 1.94455 A16 1.87764 -0.00012 0.00000 0.00279 0.00278 1.88042 A17 1.91073 0.00033 0.00000 0.00093 0.00091 1.91164 A18 1.91516 0.00021 0.00000 0.00360 0.00360 1.91876 A19 2.17742 0.00038 0.00000 0.00362 0.00358 2.18100 A20 2.01616 -0.00014 0.00000 -0.00663 -0.00666 2.00950 A21 2.08954 -0.00024 0.00000 0.00284 0.00280 2.09234 A22 2.12344 0.00044 0.00000 0.00584 0.00521 2.12865 A23 2.12925 -0.00039 0.00000 -0.00123 -0.00186 2.12739 A24 2.03048 -0.00005 0.00000 -0.00429 -0.00492 2.02556 D1 -3.11237 -0.00137 0.00000 -0.01639 -0.01637 -3.12874 D2 0.03583 -0.00148 0.00000 -0.05418 -0.05420 -0.01838 D3 0.05629 -0.00277 0.00000 -0.05925 -0.05922 -0.00293 D4 -3.07870 -0.00288 0.00000 -0.09704 -0.09706 3.10743 D5 2.33167 -0.00069 -0.00001 -0.15408 -0.15407 2.17760 D6 -1.84779 -0.00099 -0.00001 -0.15937 -0.15936 -2.00715 D7 0.20686 -0.00046 -0.00001 -0.15365 -0.15364 0.05323 D8 -0.81629 -0.00059 0.00000 -0.11765 -0.11767 -0.93396 D9 1.28744 -0.00089 0.00000 -0.12294 -0.12297 1.16448 D10 -2.94109 -0.00036 0.00000 -0.11723 -0.11724 -3.05833 D11 -1.02796 0.00023 0.00000 -0.00053 -0.00052 -1.02848 D12 1.01729 0.00030 0.00000 0.00363 0.00364 1.02093 D13 -3.13948 0.00024 0.00000 0.00402 0.00402 -3.13546 D14 -3.13995 -0.00013 0.00000 0.00158 0.00158 -3.13837 D15 -1.09471 -0.00006 0.00000 0.00575 0.00574 -1.08897 D16 1.03171 -0.00012 0.00000 0.00613 0.00612 1.03783 D17 1.09964 -0.00009 0.00000 -0.00035 -0.00034 1.09930 D18 -3.13830 -0.00003 0.00000 0.00382 0.00382 -3.13448 D19 -1.01188 -0.00009 0.00000 0.00420 0.00420 -1.00768 D20 -2.18528 0.00019 0.00001 0.16116 0.16115 -2.02413 D21 0.94476 0.00043 0.00000 0.14454 0.14456 1.08932 D22 1.99493 0.00033 0.00001 0.16667 0.16666 2.16159 D23 -1.15821 0.00057 0.00000 0.15005 0.15007 -1.00814 D24 -0.06200 0.00016 0.00001 0.16061 0.16060 0.09860 D25 3.06805 0.00040 0.00000 0.14399 0.14401 -3.07113 D26 -3.12766 -0.00043 0.00000 0.00078 0.00074 -3.12692 D27 0.01956 -0.00083 0.00000 -0.06773 -0.06774 -0.04817 D28 0.02594 -0.00068 0.00001 0.01811 0.01812 0.04405 D29 -3.11003 -0.00108 0.00001 -0.05040 -0.05036 3.12280 Item Value Threshold Converged? Maximum Force 0.002881 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 0.223209 0.001800 NO RMS Displacement 0.084528 0.001200 NO Predicted change in Energy=-1.004681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.344352 3.127886 -0.171082 2 1 0 -3.868669 4.030430 0.079976 3 1 0 -3.782585 2.517264 -0.939399 4 6 0 -2.221411 2.801560 0.418477 5 6 0 -1.418829 1.561870 0.111017 6 1 0 -1.797341 3.456088 1.162354 7 6 0 0.044887 1.906584 -0.263198 8 1 0 -1.407763 0.909580 0.980449 9 1 0 -1.882537 1.015002 -0.704093 10 1 0 0.035946 2.561431 -1.130386 11 1 0 0.511013 2.447203 0.554763 12 6 0 0.839063 0.665737 -0.577383 13 6 0 1.876735 0.236170 0.115933 14 1 0 0.487367 0.099175 -1.424716 15 1 0 2.416926 -0.649731 -0.159583 16 1 0 2.265032 0.784220 0.956170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073557 0.000000 3 H 1.074810 1.826529 0.000000 4 C 1.309605 2.082825 2.088519 0.000000 5 C 2.497924 3.477998 2.757443 1.508477 0.000000 6 H 2.068577 2.406618 3.039728 1.077773 2.199237 7 C 3.603749 4.465917 3.934427 2.530172 1.549623 8 H 3.161848 4.075121 3.451122 2.134813 1.086975 9 H 2.623982 3.694901 2.433586 2.137005 1.085585 10 H 3.559150 4.343841 3.823559 2.748145 2.157911 11 H 3.981711 4.681201 4.546692 2.758674 2.169105 12 C 4.871162 5.823746 4.991877 3.862639 2.524881 13 C 5.975295 6.885301 6.192335 4.844333 3.552217 14 H 5.042495 6.057550 4.931042 4.247084 2.851585 15 H 6.889328 7.840281 7.005134 5.810313 4.435924 16 H 6.182933 6.994847 6.570411 4.948429 3.858738 6 7 8 9 10 6 H 0.000000 7 C 2.797671 0.000000 8 H 2.582550 2.156586 0.000000 9 H 3.074050 2.168933 1.753342 0.000000 10 H 3.068878 1.086702 3.044426 2.500749 0.000000 11 H 2.591431 1.085634 2.495434 3.060229 1.754555 12 C 4.214661 1.506363 2.744909 2.746843 2.131775 13 C 4.996169 2.507925 3.462484 3.925704 3.216932 14 H 4.814736 2.193545 3.167506 2.640925 2.520539 15 H 6.030366 3.488846 4.284783 4.642543 4.113768 16 H 4.866649 2.770488 3.675014 4.473485 3.532849 11 12 13 14 15 11 H 0.000000 12 C 2.136117 0.000000 13 C 2.635609 1.319840 0.000000 14 H 3.071177 1.078265 2.079113 0.000000 15 H 3.705913 2.096346 1.073562 2.425823 0.000000 16 H 2.450148 2.097430 1.075701 3.049262 1.823237 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987821 0.198206 0.102792 2 1 0 -3.896811 -0.336286 0.304234 3 1 0 -3.042200 1.270599 0.150067 4 6 0 -1.870469 -0.428640 -0.168595 5 6 0 -0.551525 0.248671 -0.446332 6 1 0 -1.849206 -1.506180 -0.175839 7 6 0 0.564222 -0.262775 0.499639 8 1 0 -0.249995 0.053171 -1.472185 9 1 0 -0.657878 1.323206 -0.334271 10 1 0 0.263206 -0.071208 1.526095 11 1 0 0.675660 -1.336299 0.382465 12 6 0 1.876653 0.423052 0.223421 13 6 0 2.967199 -0.178572 -0.213315 14 1 0 1.878498 1.489530 0.382399 15 1 0 3.882623 0.356353 -0.381809 16 1 0 3.006542 -1.242537 -0.366817 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4885704 1.3519043 1.3307593 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9714418830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692082158 A.U. after 12 cycles Convg = 0.5716D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006720850 0.004020274 -0.004148448 2 1 -0.000752051 -0.000286020 -0.000404595 3 1 -0.000556393 -0.000232467 0.000826925 4 6 0.008361508 -0.001246466 0.001835060 5 6 -0.000603026 -0.000958917 0.001302883 6 1 -0.001161115 -0.001289796 0.001055992 7 6 0.000992155 0.001372471 -0.000300031 8 1 0.000717175 0.000165663 -0.000546637 9 1 0.000094598 0.000070898 0.000623378 10 1 -0.000463114 0.000112424 0.000627616 11 1 -0.000435795 -0.000137284 -0.000406950 12 6 0.002487749 -0.004211702 0.002879877 13 6 -0.000108070 0.004322675 -0.004985802 14 1 0.001287672 0.000153558 0.000557365 15 1 -0.001545370 -0.001005002 0.000788360 16 1 -0.001595073 -0.000850308 0.000295008 ------------------------------------------------------------------- Cartesian Forces: Max 0.008361508 RMS 0.002294393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009434841 RMS 0.001465461 Search for a local minimum. Step number 13 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 10 11 12 13 DE= -6.84D-04 DEPred=-1.00D-03 R= 6.81D-01 SS= 1.41D+00 RLast= 5.33D-01 DXNew= 5.0454D-01 1.5976D+00 Trust test= 6.81D-01 RLast= 5.33D-01 DXMaxT set to 5.05D-01 ITU= 1 0 -1 -1 1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.00396 0.00496 0.00578 0.00988 Eigenvalues --- 0.02775 0.03590 0.04242 0.04363 0.04478 Eigenvalues --- 0.04944 0.05546 0.05647 0.09118 0.09289 Eigenvalues --- 0.12555 0.12775 0.14728 0.15842 0.15983 Eigenvalues --- 0.15999 0.16037 0.16571 0.21165 0.21629 Eigenvalues --- 0.21945 0.22124 0.27493 0.30140 0.30872 Eigenvalues --- 0.31254 0.31297 0.31350 0.31410 0.31495 Eigenvalues --- 0.31671 0.31815 0.31854 0.31854 0.31870 Eigenvalues --- 0.40878 0.72484 RFO step: Lambda=-1.12432376D-03 EMin= 1.52925958D-03 Quartic linear search produced a step of -0.12089. Iteration 1 RMS(Cart)= 0.05518825 RMS(Int)= 0.00189338 Iteration 2 RMS(Cart)= 0.00200739 RMS(Int)= 0.00061340 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00061339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02873 0.00003 0.00003 -0.00135 -0.00132 2.02740 R2 2.03110 -0.00023 0.00001 -0.00114 -0.00112 2.02997 R3 2.47479 0.00943 0.00170 0.00944 0.01114 2.48594 R4 2.85061 0.00106 0.00067 -0.00003 0.00065 2.85125 R5 2.03670 -0.00051 -0.00017 -0.00113 -0.00130 2.03540 R6 2.92836 0.00066 -0.00050 0.00680 0.00630 2.93466 R7 2.05409 -0.00053 -0.00003 -0.00221 -0.00224 2.05184 R8 2.05146 -0.00054 -0.00005 -0.00276 -0.00281 2.04864 R9 2.05357 -0.00043 0.00005 -0.00237 -0.00233 2.05124 R10 2.05155 -0.00056 -0.00004 -0.00328 -0.00332 2.04823 R11 2.84661 0.00169 0.00098 0.00062 0.00161 2.84822 R12 2.49414 -0.00541 -0.00078 -0.00849 -0.00926 2.48488 R13 2.03762 -0.00094 -0.00025 -0.00385 -0.00410 2.03353 R14 2.02874 -0.00015 0.00002 -0.00115 -0.00113 2.02761 R15 2.03278 -0.00078 -0.00022 -0.00321 -0.00344 2.02934 A1 2.03271 -0.00072 -0.00051 -0.00163 -0.00213 2.03057 A2 2.12115 0.00104 0.00061 0.00338 0.00399 2.12514 A3 2.12923 -0.00031 -0.00012 -0.00166 -0.00177 2.12746 A4 2.17637 0.00116 0.00020 0.00619 0.00538 2.18175 A5 2.09067 -0.00054 -0.00034 -0.00230 -0.00365 2.08702 A6 2.01575 -0.00060 0.00018 -0.00182 -0.00265 2.01310 A7 1.94869 0.00009 0.00085 -0.00505 -0.00420 1.94448 A8 1.91299 0.00044 -0.00037 0.01090 0.01053 1.92353 A9 1.91747 -0.00009 -0.00035 -0.00130 -0.00166 1.91581 A10 1.89339 -0.00037 0.00027 -0.00361 -0.00333 1.89006 A11 1.91156 -0.00007 -0.00022 0.00011 -0.00012 1.91144 A12 1.87824 -0.00001 -0.00022 -0.00091 -0.00113 1.87711 A13 1.89545 -0.00038 0.00007 -0.00246 -0.00238 1.89307 A14 1.91175 -0.00019 -0.00025 -0.00112 -0.00139 1.91036 A15 1.94455 0.00009 0.00102 -0.00654 -0.00554 1.93901 A16 1.88042 -0.00004 -0.00034 -0.00056 -0.00090 1.87951 A17 1.91164 0.00044 -0.00011 0.01416 0.01405 1.92569 A18 1.91876 0.00006 -0.00044 -0.00323 -0.00369 1.91507 A19 2.18100 -0.00035 -0.00043 -0.00188 -0.00284 2.17816 A20 2.00950 0.00111 0.00081 0.00709 0.00736 2.01686 A21 2.09234 -0.00076 -0.00034 -0.00378 -0.00465 2.08769 A22 2.12865 -0.00025 -0.00063 0.00398 0.00067 2.12932 A23 2.12739 -0.00029 0.00023 -0.00305 -0.00550 2.12189 A24 2.02556 0.00069 0.00059 0.00589 0.00380 2.02936 D1 -3.12874 -0.00058 0.00198 -0.05425 -0.05225 3.10220 D2 -0.01838 0.00015 0.00655 0.02997 0.03650 0.01812 D3 -0.00293 0.00048 0.00716 -0.04754 -0.04035 -0.04328 D4 3.10743 0.00121 0.01173 0.03668 0.04839 -3.12737 D5 2.17760 -0.00003 0.01863 -0.08675 -0.06812 2.10948 D6 -2.00715 -0.00013 0.01927 -0.08726 -0.06800 -2.07514 D7 0.05323 0.00007 0.01857 -0.08261 -0.06403 -0.01080 D8 -0.93396 -0.00073 0.01423 -0.16772 -0.15349 -1.08745 D9 1.16448 -0.00084 0.01487 -0.16823 -0.15337 1.01111 D10 -3.05833 -0.00064 0.01417 -0.16357 -0.14940 3.07545 D11 -1.02848 0.00041 0.00006 0.01219 0.01226 -1.01622 D12 1.02093 0.00004 -0.00044 0.00947 0.00903 1.02996 D13 -3.13546 0.00005 -0.00049 0.00031 -0.00017 -3.13564 D14 -3.13837 0.00004 -0.00019 0.00418 0.00399 -3.13439 D15 -1.08897 -0.00032 -0.00069 0.00146 0.00076 -1.08821 D16 1.03783 -0.00032 -0.00074 -0.00771 -0.00844 1.02939 D17 1.09930 0.00030 0.00004 0.00726 0.00730 1.10660 D18 -3.13448 -0.00006 -0.00046 0.00454 0.00408 -3.13040 D19 -1.00768 -0.00006 -0.00051 -0.00462 -0.00513 -1.01281 D20 -2.02413 -0.00002 -0.01948 0.07440 0.05483 -1.96930 D21 1.08932 0.00015 -0.01748 0.13358 0.11616 1.20549 D22 2.16159 0.00010 -0.02015 0.07231 0.05209 2.21368 D23 -1.00814 0.00027 -0.01814 0.13149 0.11343 -0.89471 D24 0.09860 -0.00016 -0.01942 0.06641 0.04693 0.14553 D25 -3.07113 0.00001 -0.01741 0.12559 0.10826 -2.96287 D26 -3.12692 -0.00155 -0.00009 -0.08929 -0.08941 3.06686 D27 -0.04817 0.00145 0.00819 0.04601 0.05400 0.00583 D28 0.04405 -0.00176 -0.00219 -0.15125 -0.15324 -0.10918 D29 3.12280 0.00125 0.00609 -0.01594 -0.00983 3.11297 Item Value Threshold Converged? Maximum Force 0.009435 0.000450 NO RMS Force 0.001465 0.000300 NO Maximum Displacement 0.147727 0.001800 NO RMS Displacement 0.055311 0.001200 NO Predicted change in Energy=-6.901568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.325661 3.136535 -0.182832 2 1 0 -3.877715 4.014240 0.092650 3 1 0 -3.730954 2.551486 -0.987441 4 6 0 -2.211276 2.798902 0.429289 5 6 0 -1.403916 1.558595 0.135448 6 1 0 -1.845440 3.405676 1.240527 7 6 0 0.043826 1.914374 -0.299445 8 1 0 -1.349513 0.928596 1.018102 9 1 0 -1.886289 0.983969 -0.647103 10 1 0 -0.007473 2.550364 -1.177587 11 1 0 0.528923 2.479110 0.488300 12 6 0 0.841310 0.671029 -0.599115 13 6 0 1.866517 0.248546 0.107656 14 1 0 0.542416 0.128654 -1.479158 15 1 0 2.360855 -0.679428 -0.106238 16 1 0 2.207872 0.779821 0.976245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072856 0.000000 3 H 1.074216 1.824221 0.000000 4 C 1.315501 2.089831 2.092310 0.000000 5 C 2.506851 3.485930 2.767999 1.508819 0.000000 6 H 2.071098 2.412077 3.041159 1.077088 2.197237 7 C 3.586185 4.465609 3.889501 2.529610 1.552954 8 H 3.197249 4.095054 3.511017 2.141817 1.085788 9 H 2.630756 3.700750 2.444531 2.134998 1.084095 10 H 3.513332 4.328418 3.728332 2.738716 2.158174 11 H 3.967423 4.683121 4.508836 2.759427 2.169728 12 C 4.859595 5.824500 4.959084 3.860536 2.523568 13 C 5.948410 6.868543 6.150972 4.820390 3.523171 14 H 5.068514 6.091463 4.936962 4.284298 2.905149 15 H 6.848643 7.809599 6.951652 5.769744 4.386417 16 H 6.125158 6.948135 6.501117 4.889245 3.789254 6 7 8 9 10 6 H 0.000000 7 C 2.857415 0.000000 8 H 2.536009 2.156172 0.000000 9 H 3.070745 2.170682 1.750457 0.000000 10 H 3.155464 1.085472 3.041751 2.502989 0.000000 11 H 2.657437 1.083876 2.492650 3.059057 1.751564 12 C 4.252200 1.507213 2.735221 2.745912 2.141720 13 C 5.002948 2.502582 3.410898 3.897956 3.234510 14 H 4.882357 2.197524 3.233513 2.706009 2.501600 15 H 6.016208 3.483355 4.197226 4.593219 4.145881 16 H 4.836765 2.756391 3.560741 4.408978 3.561120 11 12 13 14 15 11 H 0.000000 12 C 2.132888 0.000000 13 C 2.628586 1.314940 0.000000 14 H 3.065243 1.076097 2.070168 0.000000 15 H 3.699434 2.091812 1.072966 2.417566 0.000000 16 H 2.438143 2.088322 1.073883 3.037560 1.823343 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976481 0.217199 0.095665 2 1 0 -3.900260 -0.285076 0.308675 3 1 0 -3.009141 1.290863 0.084833 4 6 0 -1.864512 -0.446717 -0.135169 5 6 0 -0.538976 0.181329 -0.488788 6 1 0 -1.877104 -1.523708 -0.128076 7 6 0 0.558007 -0.189320 0.546062 8 1 0 -0.212634 -0.157326 -1.467435 9 1 0 -0.644530 1.259313 -0.534322 10 1 0 0.231228 0.141527 1.526880 11 1 0 0.670628 -1.266711 0.582545 12 6 0 1.876687 0.448252 0.190711 13 6 0 2.949717 -0.209395 -0.190307 14 1 0 1.918077 1.518448 0.295364 15 1 0 3.845982 0.294116 -0.497618 16 1 0 2.951107 -1.279534 -0.279889 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0639146 1.3598921 1.3424667 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0901154604 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691900255 A.U. after 11 cycles Convg = 0.6303D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000837471 0.001104468 -0.001748605 2 1 0.000126712 0.000742110 -0.000543691 3 1 -0.000462490 -0.000546108 0.000221321 4 6 -0.002718099 -0.003744637 0.005933662 5 6 0.001388139 0.001849051 -0.002541254 6 1 0.000806245 0.000931290 -0.001012097 7 6 -0.000142365 -0.000177866 0.000079130 8 1 -0.000360247 0.000914556 0.000424956 9 1 0.000118599 -0.000431730 -0.000542742 10 1 0.000098084 -0.000371719 -0.000177190 11 1 -0.000276589 0.000619055 0.000762628 12 6 0.003633646 0.003350205 -0.005680468 13 6 -0.004056065 -0.004082948 0.005658270 14 1 -0.002535883 -0.002292932 0.001457155 15 1 0.002679085 0.001703143 -0.002639599 16 1 0.000863757 0.000434064 0.000348525 ------------------------------------------------------------------- Cartesian Forces: Max 0.005933662 RMS 0.002208098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004194639 RMS 0.000901267 Search for a local minimum. Step number 14 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 10 11 12 14 13 DE= 1.82D-04 DEPred=-6.90D-04 R=-2.64D-01 Trust test=-2.64D-01 RLast= 4.15D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 -1 -1 1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.00378 0.00505 0.00578 0.02273 Eigenvalues --- 0.03261 0.03566 0.04303 0.04518 0.04742 Eigenvalues --- 0.05051 0.05566 0.05658 0.09067 0.09234 Eigenvalues --- 0.12540 0.12830 0.14781 0.15773 0.15982 Eigenvalues --- 0.16007 0.16025 0.16601 0.21340 0.21716 Eigenvalues --- 0.22026 0.22137 0.27630 0.29974 0.30771 Eigenvalues --- 0.31211 0.31323 0.31350 0.31389 0.31493 Eigenvalues --- 0.31669 0.31818 0.31854 0.31855 0.31882 Eigenvalues --- 0.38608 0.67889 RFO step: Lambda=-3.06083265D-04 EMin= 1.85942607D-03 Quartic linear search produced a step of -0.56658. Iteration 1 RMS(Cart)= 0.02769279 RMS(Int)= 0.00065025 Iteration 2 RMS(Cart)= 0.00085119 RMS(Int)= 0.00016661 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00016661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02740 0.00040 0.00075 0.00018 0.00093 2.02833 R2 2.02997 0.00031 0.00064 0.00006 0.00070 2.03067 R3 2.48594 0.00087 -0.00631 0.00928 0.00297 2.48890 R4 2.85125 0.00007 -0.00037 0.00019 -0.00018 2.85108 R5 2.03540 0.00004 0.00073 -0.00049 0.00024 2.03565 R6 2.93466 0.00011 -0.00357 0.00227 -0.00129 2.93336 R7 2.05184 -0.00020 0.00127 -0.00088 0.00039 2.05223 R8 2.04864 0.00057 0.00159 -0.00021 0.00139 2.05003 R9 2.05124 -0.00008 0.00132 -0.00103 0.00029 2.05154 R10 2.04823 0.00075 0.00188 -0.00011 0.00177 2.05000 R11 2.84822 0.00121 -0.00091 0.00251 0.00160 2.84982 R12 2.48488 0.00203 0.00525 -0.00991 -0.00467 2.48021 R13 2.03353 0.00067 0.00232 -0.00049 0.00183 2.03536 R14 2.02761 0.00029 0.00064 -0.00033 0.00031 2.02792 R15 2.02934 0.00077 0.00195 -0.00004 0.00191 2.03125 A1 2.03057 -0.00009 0.00121 -0.00168 -0.00048 2.03010 A2 2.12514 0.00021 -0.00226 0.00323 0.00097 2.12611 A3 2.12746 -0.00012 0.00100 -0.00150 -0.00050 2.12696 A4 2.18175 -0.00049 -0.00305 0.00159 -0.00182 2.17993 A5 2.08702 0.00016 0.00207 -0.00022 0.00148 2.08851 A6 2.01310 0.00041 0.00150 0.00021 0.00134 2.01445 A7 1.94448 0.00128 0.00238 -0.00121 0.00117 1.94565 A8 1.92353 -0.00122 -0.00597 0.00067 -0.00529 1.91823 A9 1.91581 0.00016 0.00094 0.00172 0.00267 1.91848 A10 1.89006 0.00012 0.00189 -0.00104 0.00084 1.89090 A11 1.91144 -0.00076 0.00007 -0.00125 -0.00118 1.91026 A12 1.87711 0.00038 0.00064 0.00114 0.00179 1.87890 A13 1.89307 -0.00006 0.00135 -0.00157 -0.00023 1.89284 A14 1.91036 -0.00060 0.00079 -0.00164 -0.00084 1.90952 A15 1.93901 0.00055 0.00314 -0.00190 0.00124 1.94026 A16 1.87951 0.00019 0.00051 0.00035 0.00087 1.88039 A17 1.92569 -0.00052 -0.00796 0.00189 -0.00607 1.91962 A18 1.91507 0.00040 0.00209 0.00285 0.00496 1.92002 A19 2.17816 -0.00021 0.00161 -0.00219 -0.00050 2.17766 A20 2.01686 0.00001 -0.00417 0.00323 -0.00086 2.01600 A21 2.08769 0.00023 0.00263 -0.00090 0.00182 2.08951 A22 2.12932 -0.00021 -0.00038 -0.00202 -0.00171 2.12761 A23 2.12189 0.00062 0.00312 0.00019 0.00400 2.12589 A24 2.02936 -0.00014 -0.00215 0.00178 0.00032 2.02968 D1 3.10220 0.00162 0.02960 0.02242 0.05202 -3.12896 D2 0.01812 -0.00020 -0.02068 -0.01262 -0.03329 -0.01517 D3 -0.04328 0.00150 0.02286 0.03883 0.06169 0.01840 D4 -3.12737 -0.00032 -0.02742 0.00379 -0.02362 3.13220 D5 2.10948 -0.00101 0.03859 -0.08703 -0.04845 2.06104 D6 -2.07514 -0.00083 0.03853 -0.08869 -0.05016 -2.12530 D7 -0.01080 -0.00101 0.03628 -0.08583 -0.04956 -0.06036 D8 -1.08745 0.00073 0.08696 -0.05333 0.03363 -1.05382 D9 1.01111 0.00091 0.08690 -0.05498 0.03192 1.04303 D10 3.07545 0.00073 0.08465 -0.05212 0.03253 3.10797 D11 -1.01622 -0.00047 -0.00694 0.00097 -0.00597 -1.02219 D12 1.02996 -0.00061 -0.00512 -0.00041 -0.00553 1.02443 D13 -3.13564 -0.00014 0.00010 0.00084 0.00094 -3.13470 D14 -3.13439 0.00017 -0.00226 0.00158 -0.00068 -3.13507 D15 -1.08821 0.00003 -0.00043 0.00019 -0.00023 -1.08844 D16 1.02939 0.00049 0.00478 0.00145 0.00623 1.03562 D17 1.10660 0.00006 -0.00414 0.00150 -0.00264 1.10396 D18 -3.13040 -0.00007 -0.00231 0.00011 -0.00220 -3.13260 D19 -1.01281 0.00039 0.00291 0.00136 0.00427 -1.00854 D20 -1.96930 0.00055 -0.03107 0.02383 -0.00720 -1.97650 D21 1.20549 -0.00071 -0.06582 0.01904 -0.04681 1.15868 D22 2.21368 0.00060 -0.02952 0.02579 -0.00370 2.20998 D23 -0.89471 -0.00066 -0.06427 0.02100 -0.04331 -0.93802 D24 0.14553 0.00043 -0.02659 0.02245 -0.00411 0.14142 D25 -2.96287 -0.00083 -0.06134 0.01765 -0.04372 -3.00659 D26 3.06686 0.00290 0.05066 0.01422 0.06492 3.13178 D27 0.00583 -0.00114 -0.03060 0.01487 -0.01568 -0.00985 D28 -0.10918 0.00419 0.08682 0.01926 0.10604 -0.00315 D29 3.11297 0.00015 0.00557 0.01992 0.02544 3.13841 Item Value Threshold Converged? Maximum Force 0.004195 0.000450 NO RMS Force 0.000901 0.000300 NO Maximum Displacement 0.090289 0.001800 NO RMS Displacement 0.027742 0.001200 NO Predicted change in Energy=-4.135005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.312804 3.145341 -0.197410 2 1 0 -3.846858 4.042117 0.052893 3 1 0 -3.717819 2.558310 -1.001209 4 6 0 -2.224730 2.781663 0.449513 5 6 0 -1.412563 1.546769 0.146737 6 1 0 -1.844689 3.401674 1.244215 7 6 0 0.033841 1.909395 -0.284492 8 1 0 -1.358053 0.914739 1.028184 9 1 0 -1.891077 0.973401 -0.640112 10 1 0 -0.018741 2.546765 -1.161749 11 1 0 0.514752 2.474893 0.506555 12 6 0 0.836347 0.670823 -0.594595 13 6 0 1.865537 0.251498 0.103624 14 1 0 0.510535 0.110316 -1.454680 15 1 0 2.398992 -0.643294 -0.154017 16 1 0 2.220814 0.786060 0.965839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073346 0.000000 3 H 1.074586 1.824682 0.000000 4 C 1.317071 2.092212 2.093751 0.000000 5 C 2.506947 3.487314 2.766802 1.508725 0.000000 6 H 2.073488 2.416215 3.043321 1.077217 2.198150 7 C 3.568638 4.440963 3.874238 2.529971 1.552270 8 H 3.209162 4.114102 3.519695 2.138082 1.085994 9 H 2.633366 3.704369 2.445263 2.137385 1.084830 10 H 3.484121 4.285547 3.702578 2.741848 2.157514 11 H 3.949083 4.656784 4.493881 2.757195 2.169200 12 C 4.847314 5.806657 4.946551 3.862123 2.524768 13 C 5.939711 6.855861 6.141327 4.821997 3.524986 14 H 5.040835 6.059596 4.906860 4.271266 2.885522 15 H 6.854215 7.810668 6.955816 5.785619 4.406221 16 H 6.127013 6.946368 6.502116 4.900192 3.801452 6 7 8 9 10 6 H 0.000000 7 C 2.844770 0.000000 8 H 2.543291 2.156346 0.000000 9 H 3.073979 2.169760 1.752361 0.000000 10 H 3.139048 1.085626 3.041886 2.500644 0.000000 11 H 2.640081 1.084813 2.492704 3.058977 1.753003 12 C 4.245789 1.508059 2.740127 2.744534 2.138223 13 C 4.999033 2.500874 3.418513 3.896979 3.227990 14 H 4.864581 2.198468 3.209880 2.678838 2.510423 15 H 6.027077 3.482412 4.235618 4.610281 4.127643 16 H 4.842236 2.758272 3.581722 4.418351 3.555604 11 12 13 14 15 11 H 0.000000 12 C 2.137902 0.000000 13 C 2.632576 1.312470 0.000000 14 H 3.072081 1.077064 2.069849 0.000000 15 H 3.702676 2.088749 1.073130 2.413696 0.000000 16 H 2.444125 2.089254 1.074892 3.039835 1.824521 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.967927 0.218924 0.118999 2 1 0 -3.884571 -0.280728 0.368370 3 1 0 -2.999606 1.292938 0.104022 4 6 0 -1.866968 -0.448185 -0.159444 5 6 0 -0.539613 0.181471 -0.502830 6 1 0 -1.872961 -1.524844 -0.125285 7 6 0 0.552394 -0.192762 0.534962 8 1 0 -0.211714 -0.157284 -1.481150 9 1 0 -0.642483 1.260558 -0.545773 10 1 0 0.223375 0.139199 1.514825 11 1 0 0.661088 -1.271522 0.570743 12 6 0 1.873451 0.447829 0.190442 13 6 0 2.948955 -0.207078 -0.179643 14 1 0 1.899463 1.522456 0.258024 15 1 0 3.864366 0.297252 -0.423122 16 1 0 2.961286 -1.279215 -0.255559 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0015256 1.3627870 1.3452796 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1452124410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692468806 A.U. after 10 cycles Convg = 0.7448D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000872422 -0.000456938 0.000884157 2 1 0.000073912 0.000108373 -0.000125708 3 1 0.000007021 -0.000098581 0.000062808 4 6 -0.000193548 0.001125790 -0.001278780 5 6 -0.000676223 -0.000060078 0.000193406 6 1 -0.000589728 -0.000407282 0.000421433 7 6 -0.000694821 -0.000076617 0.000168012 8 1 0.000194485 0.000136869 -0.000122448 9 1 0.000015069 -0.000054166 0.000071624 10 1 0.000005774 -0.000057923 0.000069095 11 1 -0.000031804 -0.000054290 0.000023333 12 6 -0.002494592 0.001985559 -0.003622969 13 6 0.003526159 -0.001678301 0.003031656 14 1 -0.000309456 -0.000157762 0.000332790 15 1 0.000110059 -0.000220692 0.000074631 16 1 0.000185271 -0.000033961 -0.000183040 ------------------------------------------------------------------- Cartesian Forces: Max 0.003622969 RMS 0.001066898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005169371 RMS 0.000674670 Search for a local minimum. Step number 15 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 13 14 15 DE= -5.69D-04 DEPred=-4.14D-04 R= 1.37D+00 SS= 1.41D+00 RLast= 2.04D-01 DXNew= 4.2426D-01 6.1070D-01 Trust test= 1.37D+00 RLast= 2.04D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 -1 -1 1 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00180 0.00298 0.00577 0.00585 0.02274 Eigenvalues --- 0.03322 0.03530 0.04298 0.04484 0.04762 Eigenvalues --- 0.05054 0.05566 0.05661 0.09058 0.09242 Eigenvalues --- 0.12562 0.12827 0.14675 0.15808 0.15956 Eigenvalues --- 0.15998 0.16030 0.16549 0.21271 0.21857 Eigenvalues --- 0.22001 0.22249 0.27564 0.30447 0.31064 Eigenvalues --- 0.31316 0.31338 0.31352 0.31457 0.31667 Eigenvalues --- 0.31811 0.31853 0.31854 0.31867 0.32107 Eigenvalues --- 0.47212 0.69208 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-5.66649102D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95932 0.04068 Iteration 1 RMS(Cart)= 0.03067948 RMS(Int)= 0.00074064 Iteration 2 RMS(Cart)= 0.00077122 RMS(Int)= 0.00013641 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00013641 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02833 0.00002 -0.00004 0.00056 0.00053 2.02886 R2 2.03067 0.00000 -0.00003 0.00033 0.00030 2.03098 R3 2.48890 -0.00131 -0.00012 0.00040 0.00028 2.48919 R4 2.85108 0.00012 0.00001 -0.00022 -0.00022 2.85086 R5 2.03565 -0.00013 -0.00001 -0.00029 -0.00030 2.03535 R6 2.93336 0.00024 0.00005 0.00177 0.00182 2.93519 R7 2.05223 -0.00017 -0.00002 -0.00056 -0.00058 2.05165 R8 2.05003 -0.00003 -0.00006 0.00027 0.00022 2.05025 R9 2.05154 -0.00009 -0.00001 -0.00044 -0.00045 2.05108 R10 2.05000 -0.00003 -0.00007 0.00037 0.00030 2.05030 R11 2.84982 0.00070 -0.00007 0.00313 0.00307 2.85289 R12 2.48021 0.00517 0.00019 0.01089 0.01108 2.49129 R13 2.03536 -0.00009 -0.00007 0.00006 -0.00002 2.03534 R14 2.02792 0.00022 -0.00001 0.00088 0.00087 2.02879 R15 2.03125 -0.00010 -0.00008 0.00023 0.00015 2.03140 A1 2.03010 0.00004 0.00002 0.00033 0.00035 2.03044 A2 2.12611 0.00008 -0.00004 0.00143 0.00140 2.12750 A3 2.12696 -0.00012 0.00002 -0.00176 -0.00174 2.12523 A4 2.17993 -0.00015 0.00007 -0.00083 -0.00096 2.17896 A5 2.08851 -0.00005 -0.00006 -0.00014 -0.00040 2.08810 A6 2.01445 0.00021 -0.00005 0.00184 0.00158 2.01603 A7 1.94565 -0.00002 -0.00005 -0.00128 -0.00133 1.94433 A8 1.91823 0.00006 0.00022 0.00091 0.00112 1.91936 A9 1.91848 0.00006 -0.00011 0.00182 0.00171 1.92019 A10 1.89090 -0.00005 -0.00003 -0.00123 -0.00126 1.88964 A11 1.91026 -0.00006 0.00005 -0.00138 -0.00133 1.90893 A12 1.87890 0.00002 -0.00007 0.00120 0.00112 1.88002 A13 1.89284 -0.00025 0.00001 -0.00232 -0.00231 1.89053 A14 1.90952 -0.00016 0.00003 -0.00097 -0.00094 1.90858 A15 1.94026 0.00069 -0.00005 0.00139 0.00134 1.94160 A16 1.88039 0.00011 -0.00004 0.00025 0.00021 1.88060 A17 1.91962 -0.00018 0.00025 -0.00013 0.00012 1.91974 A18 1.92002 -0.00022 -0.00020 0.00169 0.00149 1.92151 A19 2.17766 0.00025 0.00002 -0.00088 -0.00147 2.17619 A20 2.01600 -0.00020 0.00004 0.00032 -0.00026 2.01573 A21 2.08951 -0.00005 -0.00007 0.00019 -0.00050 2.08901 A22 2.12761 0.00004 0.00007 -0.00123 -0.00117 2.12644 A23 2.12589 0.00012 -0.00016 0.00114 0.00096 2.12686 A24 2.02968 -0.00015 -0.00001 0.00008 0.00005 2.02974 D1 -3.12896 -0.00002 -0.00212 -0.00838 -0.01048 -3.13945 D2 -0.01517 0.00032 0.00135 0.03120 0.03254 0.01737 D3 0.01840 -0.00009 -0.00251 -0.00909 -0.01158 0.00682 D4 3.13220 0.00024 0.00096 0.03049 0.03144 -3.11955 D5 2.06104 0.00002 0.00197 -0.04764 -0.04566 2.01538 D6 -2.12530 -0.00002 0.00204 -0.04940 -0.04736 -2.17266 D7 -0.06036 0.00007 0.00202 -0.04628 -0.04426 -0.10462 D8 -1.05382 -0.00030 -0.00137 -0.08569 -0.08706 -1.14088 D9 1.04303 -0.00034 -0.00130 -0.08745 -0.08876 0.95427 D10 3.10797 -0.00025 -0.00132 -0.08433 -0.08566 3.02231 D11 -1.02219 0.00004 0.00024 -0.00071 -0.00047 -1.02266 D12 1.02443 -0.00006 0.00022 -0.00227 -0.00205 1.02238 D13 -3.13470 0.00000 -0.00004 0.00010 0.00006 -3.13463 D14 -3.13507 0.00001 0.00003 -0.00023 -0.00020 -3.13527 D15 -1.08844 -0.00008 0.00001 -0.00179 -0.00178 -1.09022 D16 1.03562 -0.00002 -0.00025 0.00058 0.00033 1.03594 D17 1.10396 0.00005 0.00011 -0.00020 -0.00009 1.10387 D18 -3.13260 -0.00004 0.00009 -0.00176 -0.00167 -3.13427 D19 -1.00854 0.00002 -0.00017 0.00061 0.00044 -1.00811 D20 -1.97650 0.00007 0.00029 0.02270 0.02299 -1.95351 D21 1.15868 -0.00028 0.00190 -0.04514 -0.04323 1.11545 D22 2.20998 0.00006 0.00015 0.02480 0.02495 2.23493 D23 -0.93802 -0.00029 0.00176 -0.04305 -0.04128 -0.97931 D24 0.14142 0.00017 0.00017 0.02354 0.02370 0.16512 D25 -3.00659 -0.00017 0.00178 -0.04431 -0.04252 -3.04911 D26 3.13178 -0.00026 -0.00264 -0.02666 -0.02929 3.10249 D27 -0.00985 -0.00036 0.00064 -0.04942 -0.04878 -0.05863 D28 -0.00315 0.00010 -0.00431 0.04385 0.03952 0.03638 D29 3.13841 0.00001 -0.00103 0.02109 0.02004 -3.12474 Item Value Threshold Converged? Maximum Force 0.005169 0.000450 NO RMS Force 0.000675 0.000300 NO Maximum Displacement 0.106999 0.001800 NO RMS Displacement 0.030670 0.001200 NO Predicted change in Energy=-1.127647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.295449 3.155088 -0.209814 2 1 0 -3.839955 4.043893 0.047499 3 1 0 -3.672727 2.588871 -1.041764 4 6 0 -2.226513 2.775374 0.459711 5 6 0 -1.411200 1.543170 0.155013 6 1 0 -1.890047 3.357915 1.300837 7 6 0 0.029139 1.913161 -0.293391 8 1 0 -1.342058 0.916386 1.038801 9 1 0 -1.892898 0.962530 -0.624686 10 1 0 -0.039201 2.545122 -1.173173 11 1 0 0.513116 2.487465 0.489621 12 6 0 0.838805 0.678073 -0.606668 13 6 0 1.867689 0.255945 0.101294 14 1 0 0.483630 0.088789 -1.435308 15 1 0 2.389894 -0.649694 -0.143071 16 1 0 2.241258 0.808381 0.944397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073625 0.000000 3 H 1.074747 1.825252 0.000000 4 C 1.317220 2.093383 2.093023 0.000000 5 C 2.506347 3.487697 2.764105 1.508611 0.000000 6 H 2.073248 2.417346 3.042557 1.077059 2.198979 7 C 3.549965 4.430137 3.836726 2.529534 1.553234 8 H 3.222819 4.123526 3.543724 2.138561 1.085689 9 H 2.635636 3.706435 2.446780 2.138603 1.084945 10 H 3.450111 4.264045 3.636165 2.739281 2.156471 11 H 3.929388 4.644046 4.458330 2.754878 2.169480 12 C 4.835820 5.800644 4.918779 3.864197 2.528057 13 C 5.929571 6.850448 6.119260 4.820631 3.522917 14 H 5.018511 6.044414 4.866271 4.260717 2.869620 15 H 6.841341 7.802377 6.931907 5.779763 4.398388 16 H 6.123264 6.946518 6.487697 4.905606 3.808345 6 7 8 9 10 6 H 0.000000 7 C 2.883081 0.000000 8 H 2.515953 2.156033 0.000000 9 H 3.073356 2.169720 1.752924 0.000000 10 H 3.194838 1.085386 3.040238 2.498325 0.000000 11 H 2.681594 1.084973 2.492299 3.058760 1.753073 12 C 4.273964 1.509683 2.742358 2.746533 2.139555 13 C 5.018137 2.506472 3.408457 3.894653 3.240498 14 H 4.879345 2.199742 3.184222 2.658649 2.525002 15 H 6.038518 3.487690 4.216265 4.601470 4.143484 16 H 4.867736 2.765163 3.586186 4.424594 3.563828 11 12 13 14 15 11 H 0.000000 12 C 2.140520 0.000000 13 C 2.639195 1.318334 0.000000 14 H 3.075689 1.077055 2.074778 0.000000 15 H 3.710036 2.093744 1.073590 2.418486 0.000000 16 H 2.452065 2.095152 1.074971 3.044678 1.825011 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957871 0.226122 0.125877 2 1 0 -3.880529 -0.258908 0.383013 3 1 0 -2.973568 1.300561 0.105480 4 6 0 -1.867046 -0.456927 -0.154508 5 6 0 -0.537410 0.154547 -0.520667 6 1 0 -1.895194 -1.533561 -0.143549 7 6 0 0.545548 -0.162908 0.546554 8 1 0 -0.199537 -0.236937 -1.475288 9 1 0 -0.638500 1.230010 -0.621989 10 1 0 0.205654 0.222463 1.502600 11 1 0 0.651632 -1.238431 0.642276 12 6 0 1.872032 0.458688 0.181587 13 6 0 2.947704 -0.219220 -0.166802 14 1 0 1.886826 1.535216 0.151313 15 1 0 3.858877 0.271789 -0.451879 16 1 0 2.966601 -1.294022 -0.164228 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7836265 1.3658416 1.3491757 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0677171646 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692392285 A.U. after 11 cycles Convg = 0.4226D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001411165 -0.000201953 0.000250742 2 1 0.000133432 -0.000199535 0.000013829 3 1 0.000171626 0.000270141 -0.000173130 4 6 -0.002916087 -0.000951440 0.001424015 5 6 0.000658580 -0.000064589 -0.000654044 6 1 0.000789382 0.000697999 -0.000924491 7 6 0.000926746 0.000626483 -0.001131283 8 1 -0.000140787 0.000100959 -0.000071945 9 1 -0.000012098 0.000144013 0.000088747 10 1 -0.000051257 0.000246258 0.000044019 11 1 0.000112261 -0.000193379 -0.000213304 12 6 -0.001163509 -0.003098866 0.005140352 13 6 -0.000436841 0.001905467 -0.002945779 14 1 0.001154023 0.000916708 -0.000962290 15 1 -0.000215378 0.000017784 0.000138849 16 1 -0.000421259 -0.000216049 -0.000024286 ------------------------------------------------------------------- Cartesian Forces: Max 0.005140352 RMS 0.001229637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002904829 RMS 0.000520896 Search for a local minimum. Step number 16 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 13 14 15 16 DE= 7.65D-05 DEPred=-1.13D-04 R=-6.79D-01 Trust test=-6.79D-01 RLast= 2.09D-01 DXMaxT set to 2.12D-01 ITU= -1 1 -1 1 0 -1 -1 1 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00133 0.00233 0.00577 0.01721 0.02332 Eigenvalues --- 0.03242 0.03544 0.04281 0.04492 0.04791 Eigenvalues --- 0.05102 0.05573 0.05670 0.09053 0.09234 Eigenvalues --- 0.12581 0.12794 0.14588 0.15762 0.15968 Eigenvalues --- 0.15999 0.16030 0.16585 0.21325 0.21884 Eigenvalues --- 0.22007 0.22357 0.27529 0.30398 0.31062 Eigenvalues --- 0.31316 0.31343 0.31352 0.31457 0.31666 Eigenvalues --- 0.31806 0.31854 0.31856 0.31865 0.32187 Eigenvalues --- 0.50538 0.69482 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-5.79967052D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.37623 0.64031 -0.01655 Iteration 1 RMS(Cart)= 0.02171812 RMS(Int)= 0.00026347 Iteration 2 RMS(Cart)= 0.00040627 RMS(Int)= 0.00004977 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004976 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02886 -0.00023 -0.00031 -0.00012 -0.00043 2.02843 R2 2.03098 -0.00007 -0.00018 -0.00045 -0.00063 2.03035 R3 2.48919 -0.00148 -0.00013 -0.00028 -0.00041 2.48878 R4 2.85086 0.00003 0.00013 0.00107 0.00120 2.85206 R5 2.03535 -0.00010 0.00019 -0.00118 -0.00099 2.03435 R6 2.93519 -0.00005 -0.00116 0.00246 0.00131 2.93649 R7 2.05165 -0.00013 0.00037 -0.00161 -0.00125 2.05041 R8 2.05025 -0.00014 -0.00011 -0.00078 -0.00089 2.04936 R9 2.05108 0.00011 0.00029 -0.00089 -0.00060 2.05048 R10 2.05030 -0.00021 -0.00016 -0.00078 -0.00094 2.04937 R11 2.85289 -0.00047 -0.00189 0.00386 0.00197 2.85486 R12 2.49129 -0.00290 -0.00699 0.00830 0.00131 2.49260 R13 2.03534 -0.00014 0.00004 -0.00137 -0.00133 2.03401 R14 2.02879 -0.00015 -0.00054 0.00054 0.00000 2.02879 R15 2.03140 -0.00028 -0.00006 -0.00138 -0.00144 2.02996 A1 2.03044 -0.00001 -0.00022 0.00030 0.00007 2.03052 A2 2.12750 -0.00013 -0.00085 0.00144 0.00058 2.12808 A3 2.12523 0.00014 0.00108 -0.00175 -0.00068 2.12455 A4 2.17896 -0.00016 0.00057 0.00044 0.00082 2.17978 A5 2.08810 0.00010 0.00028 -0.00156 -0.00147 2.08663 A6 2.01603 0.00008 -0.00096 0.00140 0.00024 2.01627 A7 1.94433 0.00001 0.00085 0.00013 0.00098 1.94531 A8 1.91936 -0.00010 -0.00079 0.00123 0.00044 1.91980 A9 1.92019 -0.00004 -0.00102 0.00085 -0.00017 1.92001 A10 1.88964 0.00009 0.00080 -0.00169 -0.00089 1.88875 A11 1.90893 0.00005 0.00081 -0.00136 -0.00055 1.90839 A12 1.88002 0.00000 -0.00067 0.00081 0.00014 1.88016 A13 1.89053 0.00002 0.00144 -0.00281 -0.00137 1.88916 A14 1.90858 0.00027 0.00057 -0.00118 -0.00061 1.90797 A15 1.94160 -0.00035 -0.00081 0.00181 0.00099 1.94259 A16 1.88060 -0.00010 -0.00012 -0.00031 -0.00042 1.88017 A17 1.91974 0.00032 -0.00017 0.00275 0.00257 1.92232 A18 1.92151 -0.00015 -0.00085 -0.00038 -0.00123 1.92029 A19 2.17619 0.00028 0.00091 0.00045 0.00126 2.17744 A20 2.01573 0.00000 0.00015 0.00236 0.00241 2.01814 A21 2.08901 -0.00020 0.00034 -0.00174 -0.00150 2.08751 A22 2.12644 0.00007 0.00070 -0.00037 0.00026 2.12670 A23 2.12686 -0.00018 -0.00054 -0.00055 -0.00116 2.12570 A24 2.02974 0.00012 -0.00003 0.00113 0.00103 2.03077 D1 -3.13945 0.00040 0.00740 0.01701 0.02438 -3.11506 D2 0.01737 -0.00046 -0.02085 -0.00578 -0.02660 -0.00923 D3 0.00682 0.00013 0.00825 0.02148 0.02970 0.03652 D4 -3.11955 -0.00073 -0.02000 -0.00130 -0.02128 -3.14083 D5 2.01538 -0.00039 0.02768 -0.07157 -0.04391 1.97147 D6 -2.17266 -0.00035 0.02871 -0.07279 -0.04409 -2.21675 D7 -0.10462 -0.00043 0.02679 -0.07053 -0.04376 -0.14837 D8 -1.14088 0.00044 0.05486 -0.04966 0.00522 -1.13566 D9 0.95427 0.00049 0.05589 -0.05087 0.00504 0.95931 D10 3.02231 0.00040 0.05397 -0.04861 0.00537 3.02769 D11 -1.02266 0.00001 0.00019 -0.00015 0.00004 -1.02262 D12 1.02238 0.00005 0.00119 -0.00276 -0.00157 1.02081 D13 -3.13463 -0.00018 -0.00002 -0.00285 -0.00287 -3.13751 D14 -3.13527 0.00008 0.00012 -0.00065 -0.00054 -3.13581 D15 -1.09022 0.00011 0.00111 -0.00326 -0.00215 -1.09237 D16 1.03594 -0.00011 -0.00010 -0.00335 -0.00345 1.03249 D17 1.10387 0.00000 0.00001 0.00008 0.00010 1.10396 D18 -3.13427 0.00004 0.00101 -0.00252 -0.00152 -3.13579 D19 -1.00811 -0.00019 -0.00020 -0.00261 -0.00282 -1.01092 D20 -1.95351 -0.00065 -0.01446 -0.01777 -0.03225 -1.98576 D21 1.11545 0.00065 0.02619 -0.00076 0.02547 1.14091 D22 2.23493 -0.00066 -0.01562 -0.01723 -0.03288 2.20205 D23 -0.97931 0.00064 0.02503 -0.00022 0.02484 -0.95447 D24 0.16512 -0.00064 -0.01485 -0.01831 -0.03319 0.13193 D25 -3.04911 0.00066 0.02580 -0.00130 0.02453 -3.02458 D26 3.10249 0.00050 0.01935 0.00400 0.02331 3.12580 D27 -0.05863 0.00099 0.03017 0.01784 0.04797 -0.01066 D28 0.03638 -0.00086 -0.02290 -0.01384 -0.03670 -0.00032 D29 -3.12474 -0.00038 -0.01208 0.00000 -0.01204 -3.13678 Item Value Threshold Converged? Maximum Force 0.002905 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.051181 0.001800 NO RMS Displacement 0.021708 0.001200 NO Predicted change in Energy=-1.540065D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.283366 3.167676 -0.220376 2 1 0 -3.815913 4.066588 0.025660 3 1 0 -3.653949 2.608612 -1.059709 4 6 0 -2.239405 2.764383 0.473887 5 6 0 -1.423132 1.532219 0.168451 6 1 0 -1.898122 3.351600 1.309127 7 6 0 0.016025 1.902045 -0.286233 8 1 0 -1.349536 0.907373 1.052441 9 1 0 -1.906688 0.949882 -0.608169 10 1 0 -0.057291 2.531793 -1.166811 11 1 0 0.501270 2.479352 0.493090 12 6 0 0.828107 0.666503 -0.596469 13 6 0 1.881803 0.267388 0.089292 14 1 0 0.488263 0.084572 -1.435751 15 1 0 2.416977 -0.628049 -0.164439 16 1 0 2.248440 0.818534 0.935307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073398 0.000000 3 H 1.074413 1.824816 0.000000 4 C 1.317004 2.093328 2.092155 0.000000 5 C 2.507265 3.488383 2.764696 1.509245 0.000000 6 H 2.071741 2.415868 3.040780 1.076534 2.199296 7 C 3.534422 4.412060 3.816570 2.531477 1.553925 8 H 3.235542 4.137383 3.558892 2.138943 1.085028 9 H 2.638984 3.709547 2.451162 2.138682 1.084473 10 H 3.421644 4.231409 3.599072 2.740002 2.155828 11 H 3.912326 4.623406 4.437763 2.755525 2.169280 12 C 4.827165 5.789175 4.906649 3.867350 2.530345 13 C 5.931824 6.848499 6.119320 4.833969 3.539584 14 H 5.020742 6.043022 4.865193 4.274141 2.884888 15 H 6.848691 7.805427 6.937840 5.796375 4.418599 16 H 6.120045 6.939287 6.482489 4.913247 3.818096 6 7 8 9 10 6 H 0.000000 7 C 2.882766 0.000000 8 H 2.518151 2.155499 0.000000 9 H 3.073166 2.169581 1.752099 0.000000 10 H 3.192336 1.085069 3.038703 2.496957 0.000000 11 H 2.680264 1.084477 2.491882 3.057828 1.752145 12 C 4.274736 1.510725 2.742089 2.749462 2.142085 13 C 5.028737 2.508835 3.432024 3.912149 3.235029 14 H 4.889035 2.201729 3.200876 2.677581 2.521676 15 H 6.052197 3.490098 4.245579 4.623942 4.136588 16 H 4.873412 2.765834 3.600978 4.434485 3.559572 11 12 13 14 15 11 H 0.000000 12 C 2.140183 0.000000 13 C 2.638505 1.319028 0.000000 14 H 3.074991 1.076351 2.073916 0.000000 15 H 3.709208 2.094523 1.073591 2.417437 0.000000 16 H 2.450811 2.094469 1.074210 3.042834 1.824952 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951995 0.227531 0.146753 2 1 0 -3.869104 -0.253428 0.429195 3 1 0 -2.964559 1.301614 0.123259 4 6 0 -1.872488 -0.459462 -0.165026 5 6 0 -0.541718 0.146317 -0.539063 6 1 0 -1.899151 -1.535104 -0.130279 7 6 0 0.540488 -0.151245 0.535632 8 1 0 -0.201284 -0.261341 -1.485217 9 1 0 -0.643109 1.219332 -0.659232 10 1 0 0.197738 0.251103 1.483267 11 1 0 0.645738 -1.224391 0.651267 12 6 0 1.869479 0.461446 0.160556 13 6 0 2.955680 -0.224101 -0.139492 14 1 0 1.894921 1.537130 0.132507 15 1 0 3.873634 0.260342 -0.413851 16 1 0 2.968497 -1.298163 -0.127081 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7678310 1.3646517 1.3481124 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0074928767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692497759 A.U. after 10 cycles Convg = 0.6051D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000478426 -0.001211997 0.000928793 2 1 0.000056519 -0.000087998 0.000113453 3 1 0.000020840 0.000155137 -0.000405231 4 6 0.000359177 0.001391285 -0.001482639 5 6 -0.000253141 -0.000369914 0.000190226 6 1 0.000064127 -0.000062563 0.000446484 7 6 -0.000467002 -0.000661314 0.000380574 8 1 -0.000135345 -0.000280714 0.000220082 9 1 -0.000169517 -0.000051934 -0.000148646 10 1 0.000334000 -0.000064001 -0.000357433 11 1 0.000255456 -0.000005477 0.000067441 12 6 0.003039053 0.000138467 0.002049081 13 6 -0.003562905 0.000617119 -0.001675469 14 1 -0.000276361 -0.000076720 -0.000263143 15 1 -0.000080710 0.000209402 -0.000052021 16 1 0.000337381 0.000361224 -0.000011552 ------------------------------------------------------------------- Cartesian Forces: Max 0.003562905 RMS 0.000896499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003904676 RMS 0.000569690 Search for a local minimum. Step number 17 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 13 14 15 16 17 DE= -1.05D-04 DEPred=-1.54D-04 R= 6.85D-01 SS= 1.41D+00 RLast= 1.34D-01 DXNew= 3.5676D-01 4.0268D-01 Trust test= 6.85D-01 RLast= 1.34D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 1 -1 1 0 -1 -1 1 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00161 0.00212 0.00577 0.02326 0.02423 Eigenvalues --- 0.03326 0.03559 0.04328 0.04553 0.04808 Eigenvalues --- 0.05222 0.05570 0.05673 0.09199 0.09279 Eigenvalues --- 0.12629 0.12806 0.14973 0.15754 0.15988 Eigenvalues --- 0.16023 0.16068 0.16682 0.21328 0.21831 Eigenvalues --- 0.22231 0.23116 0.28716 0.30614 0.31155 Eigenvalues --- 0.31314 0.31347 0.31362 0.31458 0.31671 Eigenvalues --- 0.31810 0.31854 0.31855 0.31865 0.34556 Eigenvalues --- 0.62000 0.71716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-3.30801534D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.43144 0.21173 0.33783 0.01900 Iteration 1 RMS(Cart)= 0.00991957 RMS(Int)= 0.00005209 Iteration 2 RMS(Cart)= 0.00007757 RMS(Int)= 0.00002683 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002683 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02843 -0.00008 0.00004 -0.00012 -0.00008 2.02835 R2 2.03035 0.00023 0.00024 0.00027 0.00051 2.03085 R3 2.48878 -0.00113 0.00008 -0.00105 -0.00098 2.48780 R4 2.85206 -0.00046 -0.00060 -0.00028 -0.00088 2.85118 R5 2.03435 0.00033 0.00067 0.00014 0.00080 2.03516 R6 2.93649 -0.00031 -0.00137 0.00017 -0.00120 2.93529 R7 2.05041 0.00033 0.00091 -0.00004 0.00087 2.05128 R8 2.04936 0.00021 0.00040 0.00013 0.00054 2.04989 R9 2.05048 0.00023 0.00050 0.00013 0.00063 2.05111 R10 2.04937 0.00016 0.00039 0.00006 0.00045 2.04982 R11 2.85486 -0.00132 -0.00224 -0.00079 -0.00303 2.85182 R12 2.49260 -0.00390 -0.00461 -0.00116 -0.00577 2.48683 R13 2.03401 0.00033 0.00073 0.00023 0.00095 2.03496 R14 2.02879 -0.00020 -0.00032 -0.00008 -0.00040 2.02840 R15 2.02996 0.00029 0.00073 0.00012 0.00085 2.03081 A1 2.03052 -0.00003 -0.00015 -0.00050 -0.00066 2.02986 A2 2.12808 -0.00024 -0.00085 -0.00001 -0.00086 2.12723 A3 2.12455 0.00027 0.00102 0.00053 0.00154 2.12609 A4 2.17978 -0.00049 -0.00009 -0.00106 -0.00108 2.17870 A5 2.08663 0.00041 0.00095 0.00081 0.00183 2.08846 A6 2.01627 0.00009 -0.00073 0.00024 -0.00042 2.01585 A7 1.94531 -0.00083 -0.00011 -0.00152 -0.00163 1.94368 A8 1.91980 0.00022 -0.00055 0.00027 -0.00028 1.91952 A9 1.92001 0.00017 -0.00056 0.00035 -0.00022 1.91980 A10 1.88875 0.00033 0.00094 0.00060 0.00154 1.89030 A11 1.90839 0.00028 0.00081 0.00006 0.00086 1.90925 A12 1.88016 -0.00015 -0.00051 0.00030 -0.00021 1.87995 A13 1.88916 0.00027 0.00161 0.00020 0.00181 1.89097 A14 1.90797 0.00017 0.00070 0.00056 0.00126 1.90923 A15 1.94259 -0.00006 -0.00107 0.00077 -0.00030 1.94229 A16 1.88017 -0.00001 0.00015 0.00001 0.00016 1.88033 A17 1.92232 -0.00027 -0.00139 -0.00082 -0.00221 1.92010 A18 1.92029 -0.00009 0.00007 -0.00072 -0.00065 1.91964 A19 2.17744 -0.00012 -0.00018 0.00065 0.00058 2.17802 A20 2.01814 -0.00014 -0.00126 -0.00070 -0.00186 2.01628 A21 2.08751 0.00026 0.00100 0.00009 0.00120 2.08870 A22 2.12670 -0.00008 0.00030 0.00010 0.00043 2.12713 A23 2.12570 0.00004 0.00024 0.00017 0.00043 2.12613 A24 2.03077 0.00004 -0.00061 -0.00026 -0.00085 2.02992 D1 -3.11506 -0.00026 -0.01111 0.00139 -0.00972 -3.12478 D2 -0.00923 0.00012 0.00414 0.00119 0.00533 -0.00389 D3 0.03652 -0.00048 -0.01393 -0.00122 -0.01515 0.02137 D4 -3.14083 -0.00010 0.00133 -0.00142 -0.00009 -3.14092 D5 1.97147 0.00019 0.04218 -0.01453 0.02765 1.99912 D6 -2.21675 0.00021 0.04292 -0.01458 0.02834 -2.18841 D7 -0.14837 0.00026 0.04161 -0.01382 0.02779 -0.12058 D8 -1.13566 -0.00019 0.02746 -0.01435 0.01311 -1.12255 D9 0.95931 -0.00016 0.02820 -0.01439 0.01381 0.97312 D10 3.02769 -0.00011 0.02689 -0.01364 0.01325 3.04094 D11 -1.02262 -0.00012 0.00026 -0.00258 -0.00233 -1.02495 D12 1.02081 0.00012 0.00173 -0.00215 -0.00042 1.02039 D13 -3.13751 0.00007 0.00159 -0.00218 -0.00058 -3.13809 D14 -3.13581 -0.00010 0.00039 -0.00238 -0.00199 -3.13779 D15 -1.09237 0.00014 0.00186 -0.00195 -0.00008 -1.09246 D16 1.03249 0.00010 0.00173 -0.00197 -0.00024 1.03225 D17 1.10396 -0.00026 0.00003 -0.00311 -0.00308 1.10088 D18 -3.13579 -0.00002 0.00150 -0.00268 -0.00118 -3.13697 D19 -1.01092 -0.00006 0.00136 -0.00270 -0.00134 -1.01226 D20 -1.98576 0.00001 0.01027 -0.01820 -0.00792 -1.99368 D21 1.14091 -0.00008 0.00184 -0.01535 -0.01351 1.12740 D22 2.20205 -0.00011 0.00986 -0.01840 -0.00854 2.19351 D23 -0.95447 -0.00020 0.00143 -0.01555 -0.01412 -0.96859 D24 0.13193 0.00012 0.01049 -0.01747 -0.00698 0.12496 D25 -3.02458 0.00003 0.00206 -0.01462 -0.01256 -3.03714 D26 3.12580 0.00003 -0.00404 0.00255 -0.00148 3.12432 D27 -0.01066 -0.00039 -0.00957 -0.00024 -0.00981 -0.02046 D28 -0.00032 0.00013 0.00475 -0.00040 0.00434 0.00402 D29 -3.13678 -0.00030 -0.00079 -0.00319 -0.00398 -3.14076 Item Value Threshold Converged? Maximum Force 0.003905 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.025283 0.001800 NO RMS Displacement 0.009925 0.001200 NO Predicted change in Energy=-3.420997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.289531 3.163134 -0.215656 2 1 0 -3.824126 4.059659 0.034424 3 1 0 -3.665744 2.601768 -1.051283 4 6 0 -2.234340 2.769689 0.466187 5 6 0 -1.422347 1.535193 0.161066 6 1 0 -1.887386 3.358898 1.298231 7 6 0 0.020099 1.902179 -0.283209 8 1 0 -1.357711 0.906293 1.043446 9 1 0 -1.904235 0.958148 -0.620920 10 1 0 -0.043912 2.534249 -1.163259 11 1 0 0.503566 2.475198 0.500703 12 6 0 0.829138 0.666391 -0.592611 13 6 0 1.880034 0.266275 0.090988 14 1 0 0.483206 0.082620 -1.428770 15 1 0 2.412608 -0.630778 -0.161611 16 1 0 2.254164 0.821555 0.931573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073354 0.000000 3 H 1.074682 1.824635 0.000000 4 C 1.316487 2.092335 2.092805 0.000000 5 C 2.505691 3.486762 2.764091 1.508778 0.000000 6 H 2.072725 2.416452 3.042370 1.076959 2.198933 7 C 3.542347 4.419692 3.829465 2.529162 1.553290 8 H 3.226546 4.128565 3.548175 2.138680 1.085490 9 H 2.635384 3.706053 2.447369 2.138329 1.084757 10 H 3.439112 4.248687 3.624191 2.740164 2.156857 11 H 3.920970 4.632154 4.450598 2.753914 2.169817 12 C 4.831072 5.793126 4.915285 3.863911 2.528246 13 C 5.933821 6.850577 6.124946 4.830727 3.538472 14 H 5.019438 6.042424 4.868510 4.265707 2.875531 15 H 6.849166 7.806118 6.941702 5.792360 4.416156 16 H 6.126310 6.945200 6.492009 4.915127 3.823570 6 7 8 9 10 6 H 0.000000 7 C 2.874279 0.000000 8 H 2.522051 2.156424 0.000000 9 H 3.073601 2.169863 1.752567 0.000000 10 H 3.183924 1.085403 3.040700 2.497805 0.000000 11 H 2.670884 1.084716 2.494070 3.058919 1.752709 12 C 4.266659 1.509121 2.741632 2.749045 2.139334 13 C 5.021474 2.505107 3.435083 3.912313 3.227756 14 H 4.877523 2.199448 3.190496 2.668154 2.521673 15 H 6.044716 3.486367 4.246181 4.622854 4.129792 16 H 4.870829 2.763057 3.614600 4.440852 3.550041 11 12 13 14 15 11 H 0.000000 12 C 2.138485 0.000000 13 C 2.634743 1.315973 0.000000 14 H 3.073713 1.076855 2.072323 0.000000 15 H 3.705427 2.091838 1.073381 2.416034 0.000000 16 H 2.446381 2.092346 1.074658 3.041961 1.824672 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955592 0.222145 0.143993 2 1 0 -3.873038 -0.267961 0.408907 3 1 0 -2.972908 1.296686 0.142568 4 6 0 -1.870225 -0.454913 -0.166986 5 6 0 -0.542540 0.163922 -0.528520 6 1 0 -1.891964 -1.531584 -0.154867 7 6 0 0.543853 -0.168416 0.530731 8 1 0 -0.207547 -0.212225 -1.490072 9 1 0 -0.645781 1.240443 -0.613031 10 1 0 0.207746 0.204027 1.493236 11 1 0 0.650388 -1.244836 0.611844 12 6 0 1.869774 0.455430 0.169904 13 6 0 2.954655 -0.218023 -0.148341 14 1 0 1.889858 1.532084 0.164480 15 1 0 3.870701 0.275004 -0.412782 16 1 0 2.972994 -1.292504 -0.154972 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8723583 1.3645528 1.3475163 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1001595956 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692534101 A.U. after 10 cycles Convg = 0.9077D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270724 -0.000290173 0.000235133 2 1 0.000020607 0.000010985 0.000033951 3 1 0.000046013 0.000031907 -0.000022725 4 6 -0.000229985 0.000332535 -0.000277519 5 6 0.000076861 -0.000040889 -0.000031537 6 1 -0.000018489 -0.000018881 0.000008378 7 6 -0.000158242 -0.000186602 0.000041041 8 1 -0.000021489 -0.000044784 0.000020367 9 1 -0.000030071 0.000039631 -0.000005338 10 1 0.000028312 0.000020663 -0.000074621 11 1 0.000031183 0.000009410 -0.000004028 12 6 -0.000240259 0.000138918 0.000053014 13 6 0.000217420 -0.000049045 0.000118238 14 1 -0.000015249 0.000036813 -0.000078155 15 1 -0.000000701 0.000002811 -0.000006209 16 1 0.000023365 0.000006703 -0.000009990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332535 RMS 0.000120302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000471885 RMS 0.000077538 Search for a local minimum. Step number 18 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 13 14 15 16 17 18 DE= -3.63D-05 DEPred=-3.42D-05 R= 1.06D+00 SS= 1.41D+00 RLast= 6.47D-02 DXNew= 6.0000D-01 1.9421D-01 Trust test= 1.06D+00 RLast= 6.47D-02 DXMaxT set to 3.57D-01 ITU= 1 1 -1 1 -1 1 0 -1 -1 1 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00186 0.00211 0.00571 0.02259 0.02420 Eigenvalues --- 0.03404 0.03553 0.04326 0.04527 0.04816 Eigenvalues --- 0.05169 0.05555 0.05672 0.09171 0.09225 Eigenvalues --- 0.12626 0.12810 0.14902 0.15792 0.15990 Eigenvalues --- 0.16025 0.16042 0.16700 0.21343 0.21550 Eigenvalues --- 0.22163 0.23023 0.28453 0.30514 0.31154 Eigenvalues --- 0.31311 0.31347 0.31365 0.31460 0.31672 Eigenvalues --- 0.31811 0.31851 0.31855 0.31867 0.34303 Eigenvalues --- 0.67953 0.73284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.71139923D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17970 -0.08910 -0.03926 -0.06104 0.00970 Iteration 1 RMS(Cart)= 0.00313073 RMS(Int)= 0.00000503 Iteration 2 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000334 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02835 0.00001 -0.00004 0.00009 0.00006 2.02840 R2 2.03085 -0.00002 0.00004 -0.00010 -0.00006 2.03080 R3 2.48780 -0.00047 -0.00023 -0.00035 -0.00058 2.48722 R4 2.85118 0.00000 -0.00006 0.00020 0.00014 2.85132 R5 2.03516 -0.00001 0.00004 -0.00008 -0.00004 2.03511 R6 2.93529 -0.00012 0.00001 -0.00055 -0.00055 2.93475 R7 2.05128 0.00004 0.00001 0.00013 0.00014 2.05142 R8 2.04989 0.00000 0.00001 -0.00003 -0.00001 2.04988 R9 2.05111 0.00007 0.00003 0.00023 0.00026 2.05138 R10 2.04982 0.00002 -0.00001 0.00008 0.00007 2.04989 R11 2.85182 -0.00014 -0.00022 -0.00021 -0.00044 2.85139 R12 2.48683 0.00026 -0.00030 0.00066 0.00035 2.48718 R13 2.03496 0.00005 0.00003 0.00014 0.00017 2.03514 R14 2.02840 0.00000 -0.00003 0.00001 -0.00002 2.02838 R15 2.03081 0.00000 0.00001 0.00002 0.00003 2.03084 A1 2.02986 0.00003 -0.00009 0.00014 0.00005 2.02991 A2 2.12723 -0.00005 -0.00004 -0.00018 -0.00022 2.12701 A3 2.12609 0.00002 0.00013 0.00004 0.00017 2.12626 A4 2.17870 -0.00009 -0.00015 -0.00015 -0.00031 2.17840 A5 2.08846 0.00004 0.00016 0.00008 0.00024 2.08870 A6 2.01585 0.00005 0.00001 0.00009 0.00010 2.01595 A7 1.94368 -0.00009 -0.00028 0.00006 -0.00022 1.94346 A8 1.91952 0.00002 0.00010 -0.00012 -0.00002 1.91950 A9 1.91980 0.00000 0.00001 -0.00037 -0.00036 1.91944 A10 1.89030 0.00004 0.00012 0.00034 0.00047 1.89076 A11 1.90925 0.00004 0.00005 0.00007 0.00012 1.90937 A12 1.87995 -0.00001 0.00002 0.00002 0.00003 1.87998 A13 1.89097 -0.00002 0.00008 -0.00007 0.00001 1.89098 A14 1.90923 0.00000 0.00013 0.00003 0.00016 1.90939 A15 1.94229 0.00012 0.00009 0.00074 0.00083 1.94313 A16 1.88033 0.00001 -0.00001 -0.00018 -0.00019 1.88015 A17 1.92010 -0.00005 -0.00010 -0.00049 -0.00059 1.91951 A18 1.91964 -0.00006 -0.00020 -0.00006 -0.00026 1.91938 A19 2.17802 0.00004 0.00015 0.00021 0.00034 2.17836 A20 2.01628 -0.00007 -0.00012 -0.00028 -0.00041 2.01587 A21 2.08870 0.00003 0.00004 0.00009 0.00011 2.08881 A22 2.12713 -0.00001 0.00006 -0.00010 -0.00004 2.12709 A23 2.12613 0.00002 -0.00002 0.00012 0.00011 2.12624 A24 2.02992 0.00000 -0.00006 -0.00002 -0.00007 2.02985 D1 -3.12478 -0.00002 -0.00058 -0.00075 -0.00133 -3.12611 D2 -0.00389 0.00002 0.00054 0.00025 0.00080 -0.00310 D3 0.02137 -0.00007 -0.00122 -0.00118 -0.00240 0.01897 D4 -3.14092 -0.00003 -0.00010 -0.00018 -0.00028 -3.14120 D5 1.99912 0.00002 -0.00088 0.00451 0.00363 2.00275 D6 -2.18841 0.00003 -0.00085 0.00490 0.00406 -2.18435 D7 -0.12058 0.00002 -0.00076 0.00463 0.00387 -0.11672 D8 -1.12255 -0.00003 -0.00197 0.00355 0.00158 -1.12096 D9 0.97312 -0.00001 -0.00193 0.00394 0.00201 0.97513 D10 3.04094 -0.00002 -0.00184 0.00367 0.00182 3.04276 D11 -1.02495 0.00000 -0.00038 -0.00164 -0.00202 -1.02697 D12 1.02039 0.00000 -0.00027 -0.00187 -0.00214 1.01824 D13 -3.13809 0.00000 -0.00037 -0.00145 -0.00182 -3.13991 D14 -3.13779 0.00000 -0.00041 -0.00175 -0.00216 -3.13995 D15 -1.09246 0.00000 -0.00030 -0.00199 -0.00229 -1.09474 D16 1.03225 0.00000 -0.00040 -0.00156 -0.00196 1.03029 D17 1.10088 -0.00003 -0.00052 -0.00201 -0.00253 1.09835 D18 -3.13697 -0.00003 -0.00041 -0.00225 -0.00266 -3.13963 D19 -1.01226 -0.00003 -0.00051 -0.00182 -0.00233 -1.01459 D20 -1.99368 -0.00004 -0.00310 -0.00341 -0.00651 -2.00019 D21 1.12740 0.00001 -0.00189 -0.00228 -0.00417 1.12323 D22 2.19351 -0.00006 -0.00320 -0.00348 -0.00668 2.18683 D23 -0.96859 -0.00001 -0.00199 -0.00235 -0.00434 -0.97293 D24 0.12496 0.00000 -0.00300 -0.00293 -0.00593 0.11903 D25 -3.03714 0.00004 -0.00179 -0.00180 -0.00359 -3.04073 D26 3.12432 0.00003 -0.00029 0.00190 0.00162 3.12593 D27 -0.02046 0.00000 0.00023 0.00111 0.00134 -0.01912 D28 0.00402 -0.00002 -0.00154 0.00074 -0.00081 0.00322 D29 -3.14076 -0.00004 -0.00102 -0.00006 -0.00108 3.14135 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.008509 0.001800 NO RMS Displacement 0.003129 0.001200 NO Predicted change in Energy=-9.866582D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.289850 3.164166 -0.215025 2 1 0 -3.823942 4.060701 0.036218 3 1 0 -3.666557 2.603883 -1.051117 4 6 0 -2.234228 2.770376 0.465359 5 6 0 -1.423912 1.534889 0.159428 6 1 0 -1.886582 3.358590 1.297787 7 6 0 0.019421 1.900335 -0.282222 8 1 0 -1.361922 0.904294 1.040880 9 1 0 -1.905894 0.960263 -0.624270 10 1 0 -0.042379 2.532300 -1.162677 11 1 0 0.502102 2.473262 0.502295 12 6 0 0.828653 0.664625 -0.590306 13 6 0 1.882591 0.267563 0.090746 14 1 0 0.481408 0.079132 -1.424833 15 1 0 2.415908 -0.629011 -0.161946 16 1 0 2.258666 0.825101 0.928981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073384 0.000000 3 H 1.074652 1.824661 0.000000 4 C 1.316180 2.091959 2.092603 0.000000 5 C 2.505291 3.486410 2.763625 1.508852 0.000000 6 H 2.072574 2.416171 3.042244 1.076936 2.199048 7 C 3.543029 4.420410 3.830485 2.528790 1.553001 8 H 3.225093 4.127202 3.546322 2.138785 1.085565 9 H 2.634388 3.705114 2.446143 2.138130 1.084750 10 H 3.441419 4.251304 3.626601 2.740690 2.156716 11 H 3.920561 4.631614 4.450604 2.752662 2.169708 12 C 4.832246 5.794179 4.917314 3.863917 2.528538 13 C 5.936156 6.852401 6.128237 4.832453 3.541722 14 H 5.020304 6.043476 4.870282 4.265008 2.873909 15 H 6.851765 7.808227 6.945403 5.794231 4.419272 16 H 6.129111 6.947248 6.495624 4.917839 3.828497 6 7 8 9 10 6 H 0.000000 7 C 2.873287 0.000000 8 H 2.522863 2.156572 0.000000 9 H 3.073540 2.169693 1.752644 0.000000 10 H 3.183979 1.085542 3.040931 2.496773 0.000000 11 H 2.668787 1.084755 2.495260 3.058883 1.752734 12 C 4.265541 1.508891 2.741683 2.750691 2.138812 13 C 5.021759 2.505285 3.440210 3.917104 3.225773 14 H 4.875949 2.199039 3.187240 2.667678 2.522124 15 H 6.045098 3.486432 4.250861 4.627906 4.127775 16 H 4.872132 2.763578 3.623182 4.446844 3.547446 11 12 13 14 15 11 H 0.000000 12 C 2.138125 0.000000 13 C 2.634432 1.316160 0.000000 14 H 3.073452 1.076947 2.072631 0.000000 15 H 3.705127 2.091977 1.073371 2.416328 0.000000 16 H 2.446224 2.092588 1.074672 3.042294 1.824634 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956455 0.219821 0.145664 2 1 0 -3.873416 -0.273091 0.407145 3 1 0 -2.974928 1.294299 0.151417 4 6 0 -1.870358 -0.454012 -0.168457 5 6 0 -0.543728 0.168921 -0.527125 6 1 0 -1.890808 -1.530742 -0.163347 7 6 0 0.544168 -0.170947 0.527762 8 1 0 -0.210088 -0.198978 -1.492415 9 1 0 -0.648397 1.245968 -0.602596 10 1 0 0.209977 0.195382 1.493433 11 1 0 0.650254 -1.247960 0.601807 12 6 0 1.870046 0.454140 0.169904 13 6 0 2.956278 -0.217897 -0.147494 14 1 0 1.889575 1.530909 0.168128 15 1 0 3.872640 0.276421 -0.408373 16 1 0 2.975483 -1.292358 -0.156711 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9048305 1.3638208 1.3466051 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0920786213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692535225 A.U. after 9 cycles Convg = 0.4751D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022315 -0.000009423 0.000016265 2 1 0.000009617 -0.000001770 0.000002715 3 1 0.000007659 -0.000003893 -0.000002900 4 6 -0.000047868 0.000016781 -0.000003871 5 6 0.000054384 0.000006459 -0.000018298 6 1 0.000003616 0.000000210 0.000000455 7 6 -0.000046698 -0.000038067 0.000031544 8 1 -0.000007376 0.000001518 -0.000004897 9 1 -0.000016474 0.000005566 -0.000001645 10 1 0.000004125 -0.000000685 -0.000003667 11 1 0.000002443 0.000012176 -0.000009457 12 6 0.000022538 -0.000000536 -0.000004335 13 6 0.000003812 0.000017340 0.000009150 14 1 0.000009121 0.000000954 0.000008975 15 1 -0.000011570 -0.000009140 -0.000008682 16 1 -0.000009644 0.000002510 -0.000011351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054384 RMS 0.000016998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000044579 RMS 0.000010208 Search for a local minimum. Step number 19 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 13 14 15 16 17 18 19 DE= -1.12D-06 DEPred=-9.87D-07 R= 1.14D+00 SS= 1.41D+00 RLast= 1.70D-02 DXNew= 6.0000D-01 5.0916D-02 Trust test= 1.14D+00 RLast= 1.70D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 -1 1 -1 1 0 -1 -1 1 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00187 0.00207 0.00523 0.02343 0.02419 Eigenvalues --- 0.03382 0.03554 0.04304 0.04535 0.04807 Eigenvalues --- 0.05205 0.05511 0.05673 0.09095 0.09213 Eigenvalues --- 0.12632 0.12811 0.14915 0.15789 0.15994 Eigenvalues --- 0.16017 0.16039 0.16723 0.20906 0.21400 Eigenvalues --- 0.22112 0.23139 0.28520 0.30191 0.31173 Eigenvalues --- 0.31303 0.31348 0.31372 0.31460 0.31671 Eigenvalues --- 0.31833 0.31850 0.31859 0.31892 0.34535 Eigenvalues --- 0.67334 0.73572 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.82369724D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03531 0.01713 -0.01657 -0.01266 -0.02320 Iteration 1 RMS(Cart)= 0.00136795 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02840 -0.00001 -0.00001 0.00000 -0.00001 2.02839 R2 2.03080 0.00000 0.00001 0.00000 0.00001 2.03081 R3 2.48722 -0.00004 -0.00008 -0.00001 -0.00009 2.48713 R4 2.85132 0.00001 0.00000 0.00003 0.00003 2.85135 R5 2.03511 0.00000 0.00000 0.00000 0.00000 2.03512 R6 2.93475 -0.00003 0.00001 -0.00013 -0.00012 2.93463 R7 2.05142 -0.00001 -0.00001 -0.00001 -0.00001 2.05141 R8 2.04988 0.00001 0.00000 0.00002 0.00002 2.04990 R9 2.05138 0.00000 0.00001 0.00002 0.00003 2.05140 R10 2.04989 0.00000 0.00000 0.00001 0.00001 2.04990 R11 2.85139 0.00000 -0.00003 0.00001 -0.00002 2.85137 R12 2.48718 -0.00002 0.00001 -0.00005 -0.00004 2.48715 R13 2.03514 -0.00001 0.00001 -0.00003 -0.00002 2.03512 R14 2.02838 0.00000 0.00000 0.00002 0.00002 2.02839 R15 2.03084 -0.00001 0.00000 -0.00003 -0.00003 2.03080 A1 2.02991 0.00001 -0.00002 0.00008 0.00005 2.02996 A2 2.12701 -0.00001 0.00000 -0.00003 -0.00003 2.12698 A3 2.12626 -0.00001 0.00002 -0.00005 -0.00003 2.12624 A4 2.17840 -0.00001 -0.00006 -0.00002 -0.00008 2.17832 A5 2.08870 0.00001 0.00004 0.00003 0.00007 2.08877 A6 2.01595 0.00000 0.00003 -0.00001 0.00001 2.01596 A7 1.94346 0.00000 -0.00009 0.00001 -0.00008 1.94338 A8 1.91950 -0.00001 0.00003 -0.00007 -0.00005 1.91945 A9 1.91944 -0.00001 0.00001 -0.00009 -0.00008 1.91935 A10 1.89076 0.00001 0.00004 0.00008 0.00011 1.89087 A11 1.90937 0.00001 0.00000 0.00009 0.00009 1.90946 A12 1.87998 0.00000 0.00002 0.00000 0.00002 1.88000 A13 1.89098 -0.00001 -0.00001 -0.00006 -0.00007 1.89091 A14 1.90939 0.00000 0.00003 0.00003 0.00006 1.90945 A15 1.94313 0.00003 0.00008 0.00016 0.00024 1.94337 A16 1.88015 0.00000 -0.00001 -0.00011 -0.00012 1.88002 A17 1.91951 -0.00001 -0.00004 -0.00005 -0.00009 1.91943 A18 1.91938 -0.00001 -0.00005 0.00001 -0.00004 1.91934 A19 2.17836 0.00000 0.00005 -0.00005 0.00000 2.17836 A20 2.01587 0.00001 -0.00003 0.00007 0.00003 2.01590 A21 2.08881 -0.00001 0.00000 -0.00002 -0.00003 2.08878 A22 2.12709 -0.00001 0.00000 -0.00010 -0.00010 2.12699 A23 2.12624 0.00000 0.00001 -0.00001 -0.00001 2.12623 A24 2.02985 0.00002 -0.00001 0.00012 0.00011 2.02996 D1 -3.12611 0.00000 0.00007 0.00012 0.00020 -3.12591 D2 -0.00310 0.00000 0.00011 -0.00014 -0.00003 -0.00312 D3 0.01897 0.00000 -0.00008 0.00016 0.00007 0.01905 D4 -3.14120 -0.00001 -0.00005 -0.00010 -0.00015 -3.14135 D5 2.00275 0.00000 -0.00106 -0.00032 -0.00137 2.00137 D6 -2.18435 0.00000 -0.00105 -0.00026 -0.00131 -2.18566 D7 -0.11672 -0.00001 -0.00100 -0.00037 -0.00137 -0.11809 D8 -1.12096 0.00000 -0.00109 -0.00007 -0.00115 -1.12212 D9 0.97513 0.00000 -0.00108 -0.00001 -0.00110 0.97403 D10 3.04276 -0.00001 -0.00104 -0.00012 -0.00116 3.04160 D11 -1.02697 0.00000 -0.00020 -0.00085 -0.00105 -1.02802 D12 1.01824 -0.00001 -0.00020 -0.00099 -0.00120 1.01705 D13 -3.13991 0.00000 -0.00020 -0.00085 -0.00105 -3.14096 D14 -3.13995 0.00000 -0.00020 -0.00081 -0.00101 -3.14097 D15 -1.09474 -0.00001 -0.00020 -0.00096 -0.00116 -1.09590 D16 1.03029 0.00000 -0.00020 -0.00082 -0.00101 1.02928 D17 1.09835 -0.00001 -0.00025 -0.00090 -0.00115 1.09720 D18 -3.13963 -0.00001 -0.00025 -0.00104 -0.00129 -3.14092 D19 -1.01459 -0.00001 -0.00024 -0.00090 -0.00115 -1.01574 D20 -2.00019 0.00000 -0.00127 0.00003 -0.00124 -2.00143 D21 1.12323 0.00000 -0.00095 -0.00020 -0.00114 1.12209 D22 2.18683 -0.00001 -0.00128 0.00002 -0.00126 2.18557 D23 -0.97293 -0.00001 -0.00096 -0.00020 -0.00116 -0.97409 D24 0.11903 0.00001 -0.00122 0.00019 -0.00103 0.11800 D25 -3.04073 0.00001 -0.00089 -0.00004 -0.00093 -3.04166 D26 3.12593 -0.00001 0.00014 -0.00019 -0.00005 3.12588 D27 -0.01912 0.00000 0.00012 -0.00010 0.00003 -0.01909 D28 0.00322 0.00000 -0.00020 0.00004 -0.00016 0.00306 D29 3.14135 0.00000 -0.00021 0.00014 -0.00008 3.14127 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003791 0.001800 NO RMS Displacement 0.001368 0.001200 NO Predicted change in Energy=-6.102793D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.289131 3.164973 -0.215098 2 1 0 -3.822912 4.061575 0.036546 3 1 0 -3.665275 2.605786 -1.052182 4 6 0 -2.234438 2.769891 0.465888 5 6 0 -1.424479 1.534323 0.159261 6 1 0 -1.887179 3.357036 1.299234 7 6 0 0.018802 1.899701 -0.282389 8 1 0 -1.362609 0.903310 1.040414 9 1 0 -1.906794 0.960246 -0.624647 10 1 0 -0.043043 2.531239 -1.163165 11 1 0 0.501341 2.473196 0.501807 12 6 0 0.828490 0.664153 -0.589868 13 6 0 1.883261 0.268459 0.090654 14 1 0 0.480930 0.077592 -1.423500 15 1 0 2.416794 -0.628118 -0.161607 16 1 0 2.259728 0.827107 0.927952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073379 0.000000 3 H 1.074656 1.824692 0.000000 4 C 1.316134 2.091897 2.092549 0.000000 5 C 2.505212 3.486336 2.763475 1.508867 0.000000 6 H 2.072572 2.416158 3.042229 1.076937 2.199070 7 C 3.542296 4.419750 3.829303 2.528684 1.552939 8 H 3.225355 4.127406 3.546781 2.138759 1.085558 9 H 2.634275 3.704986 2.445985 2.138090 1.084760 10 H 3.440572 4.250723 3.624699 2.740982 2.156622 11 H 3.919207 4.630182 4.448950 2.752055 2.169701 12 C 4.832116 5.793998 4.917072 3.863972 2.528688 13 C 5.936069 6.852085 6.128248 4.832537 3.542353 14 H 5.020510 6.043750 4.870386 4.265148 2.873636 15 H 6.851859 7.808100 6.945705 5.794323 4.419784 16 H 6.128786 6.946575 6.495406 4.917870 3.829416 6 7 8 9 10 6 H 0.000000 7 C 2.873695 0.000000 8 H 2.522485 2.156594 0.000000 9 H 3.073484 2.169709 1.752657 0.000000 10 H 3.185308 1.085556 3.040915 2.496315 0.000000 11 H 2.668725 1.084760 2.495786 3.058926 1.752671 12 C 4.265581 1.508879 2.741519 2.751483 2.138749 13 C 5.021573 2.505259 3.441039 3.918513 3.225350 14 H 4.876062 2.199041 3.186113 2.668047 2.522441 15 H 6.044807 3.486377 4.251354 4.629333 4.127403 16 H 4.871882 2.763537 3.624884 4.448393 3.546772 11 12 13 14 15 11 H 0.000000 12 C 2.138087 0.000000 13 C 2.634315 1.316141 0.000000 14 H 3.073458 1.076937 2.072588 0.000000 15 H 3.705027 2.091909 1.073379 2.416189 0.000000 16 H 2.446045 2.092553 1.074655 3.042240 1.824689 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956231 0.219249 0.146599 2 1 0 -3.872971 -0.274074 0.408064 3 1 0 -2.974715 1.293722 0.153791 4 6 0 -1.870331 -0.454097 -0.169047 5 6 0 -0.543946 0.169483 -0.527559 6 1 0 -1.890628 -1.530837 -0.165246 7 6 0 0.543949 -0.170197 0.527297 8 1 0 -0.210203 -0.198051 -1.492945 9 1 0 -0.649161 1.246504 -0.602785 10 1 0 0.209954 0.196757 1.492815 11 1 0 0.649637 -1.247206 0.602024 12 6 0 1.870120 0.454126 0.169237 13 6 0 2.956410 -0.218561 -0.146508 14 1 0 1.889878 1.530877 0.165906 15 1 0 3.872944 0.275312 -0.407657 16 1 0 2.975434 -1.293021 -0.154086 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9049962 1.3638472 1.3466265 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0942020638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692535292 A.U. after 8 cycles Convg = 0.6970D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018639 0.000014030 -0.000010985 2 1 0.000000393 -0.000001364 -0.000000487 3 1 0.000000618 -0.000001149 0.000002501 4 6 0.000010668 -0.000002472 0.000011462 5 6 0.000025121 -0.000004139 -0.000001245 6 1 -0.000000703 -0.000001678 -0.000000455 7 6 -0.000012399 -0.000001299 0.000003157 8 1 -0.000002174 -0.000002815 -0.000002856 9 1 -0.000000277 0.000001978 -0.000000050 10 1 -0.000000596 0.000000254 0.000000168 11 1 -0.000001970 0.000005000 -0.000002770 12 6 -0.000008389 0.000001269 -0.000006093 13 6 0.000009256 -0.000007499 0.000006808 14 1 0.000001995 -0.000002864 0.000002759 15 1 -0.000000123 0.000002923 -0.000002158 16 1 -0.000002780 -0.000000175 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025121 RMS 0.000006685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000022226 RMS 0.000004157 Search for a local minimum. Step number 20 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 13 14 15 16 17 18 19 20 DE= -6.65D-08 DEPred=-6.10D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.36D-03 DXMaxT set to 3.57D-01 ITU= 0 1 1 1 -1 1 -1 1 0 -1 -1 1 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00191 0.00208 0.00426 0.02341 0.02423 Eigenvalues --- 0.03450 0.03553 0.04362 0.04527 0.04843 Eigenvalues --- 0.05201 0.05506 0.05672 0.09178 0.09201 Eigenvalues --- 0.12632 0.12817 0.14951 0.15791 0.15992 Eigenvalues --- 0.16023 0.16054 0.16611 0.21379 0.21702 Eigenvalues --- 0.22088 0.23122 0.28481 0.29725 0.31140 Eigenvalues --- 0.31309 0.31348 0.31375 0.31476 0.31685 Eigenvalues --- 0.31838 0.31853 0.31859 0.31961 0.34426 Eigenvalues --- 0.70878 0.73782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.34155629D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.15457 -0.15012 -0.00902 0.00345 0.00112 Iteration 1 RMS(Cart)= 0.00038017 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02839 R2 2.03081 0.00000 0.00000 0.00000 0.00000 2.03080 R3 2.48713 0.00002 -0.00001 0.00003 0.00002 2.48715 R4 2.85135 0.00001 0.00001 0.00003 0.00004 2.85138 R5 2.03512 0.00000 0.00000 0.00000 0.00000 2.03511 R6 2.93463 -0.00002 -0.00002 -0.00005 -0.00007 2.93456 R7 2.05141 0.00000 0.00000 0.00000 0.00000 2.05140 R8 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R9 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R10 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R11 2.85137 0.00000 0.00001 0.00000 0.00000 2.85137 R12 2.48715 0.00001 0.00002 0.00000 0.00002 2.48716 R13 2.03512 0.00000 -0.00001 0.00000 0.00000 2.03511 R14 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02839 R15 2.03080 0.00000 -0.00001 0.00000 0.00000 2.03080 A1 2.02996 0.00000 0.00001 0.00000 0.00001 2.02997 A2 2.12698 0.00000 0.00000 0.00000 0.00000 2.12698 A3 2.12624 0.00000 -0.00001 -0.00001 -0.00001 2.12622 A4 2.17832 0.00001 -0.00001 0.00003 0.00002 2.17833 A5 2.08877 0.00000 0.00000 -0.00001 0.00000 2.08876 A6 2.01596 0.00000 0.00000 -0.00002 -0.00001 2.01595 A7 1.94338 0.00000 -0.00001 -0.00001 -0.00002 1.94336 A8 1.91945 0.00000 -0.00001 0.00000 -0.00001 1.91945 A9 1.91935 0.00000 -0.00001 0.00001 -0.00001 1.91935 A10 1.89087 0.00000 0.00001 0.00003 0.00004 1.89092 A11 1.90946 0.00000 0.00001 -0.00001 0.00000 1.90946 A12 1.88000 0.00000 0.00000 -0.00002 -0.00001 1.87999 A13 1.89091 0.00000 -0.00002 0.00002 0.00000 1.89092 A14 1.90945 0.00000 0.00001 0.00000 0.00000 1.90945 A15 1.94337 0.00000 0.00004 -0.00003 0.00001 1.94339 A16 1.88002 0.00000 -0.00002 -0.00002 -0.00004 1.87999 A17 1.91943 0.00000 -0.00001 0.00002 0.00001 1.91944 A18 1.91934 0.00000 0.00000 0.00001 0.00000 1.91934 A19 2.17836 0.00000 0.00000 0.00000 0.00000 2.17836 A20 2.01590 0.00000 0.00001 0.00002 0.00003 2.01593 A21 2.08878 0.00000 -0.00001 -0.00002 -0.00003 2.08876 A22 2.12699 0.00000 -0.00002 0.00001 -0.00001 2.12698 A23 2.12623 0.00000 0.00000 -0.00001 -0.00001 2.12622 A24 2.02996 0.00000 0.00002 0.00000 0.00002 2.02998 D1 -3.12591 0.00000 0.00004 -0.00004 0.00001 -3.12591 D2 -0.00312 0.00000 0.00000 0.00001 0.00002 -0.00311 D3 0.01905 0.00000 0.00004 -0.00002 0.00002 0.01906 D4 -3.14135 0.00000 0.00000 0.00003 0.00003 -3.14132 D5 2.00137 0.00000 -0.00027 0.00006 -0.00022 2.00116 D6 -2.18566 0.00000 -0.00027 0.00008 -0.00018 -2.18584 D7 -0.11809 0.00000 -0.00027 0.00007 -0.00020 -0.11829 D8 -1.12212 0.00000 -0.00024 0.00001 -0.00023 -1.12235 D9 0.97403 0.00000 -0.00023 0.00004 -0.00019 0.97384 D10 3.04160 0.00000 -0.00024 0.00002 -0.00022 3.04139 D11 -1.02802 0.00000 -0.00016 -0.00032 -0.00048 -1.02850 D12 1.01705 0.00000 -0.00019 -0.00033 -0.00052 1.01652 D13 -3.14096 0.00000 -0.00016 -0.00034 -0.00051 -3.14146 D14 -3.14097 0.00000 -0.00016 -0.00033 -0.00049 -3.14146 D15 -1.09590 0.00000 -0.00019 -0.00034 -0.00053 -1.09644 D16 1.02928 0.00000 -0.00016 -0.00035 -0.00051 1.02876 D17 1.09720 0.00000 -0.00017 -0.00033 -0.00050 1.09670 D18 -3.14092 0.00000 -0.00020 -0.00034 -0.00054 -3.14146 D19 -1.01574 0.00000 -0.00018 -0.00035 -0.00052 -1.01626 D20 -2.00143 0.00000 -0.00015 0.00022 0.00007 -2.00136 D21 1.12209 0.00000 -0.00016 0.00024 0.00008 1.12216 D22 2.18557 0.00000 -0.00015 0.00020 0.00005 2.18563 D23 -0.97409 0.00000 -0.00016 0.00022 0.00006 -0.97403 D24 0.11800 0.00000 -0.00012 0.00020 0.00009 0.11809 D25 -3.04166 0.00000 -0.00013 0.00022 0.00009 -3.04157 D26 3.12588 0.00000 -0.00002 0.00010 0.00008 3.12596 D27 -0.01909 0.00000 0.00000 0.00004 0.00004 -0.01905 D28 0.00306 0.00000 -0.00001 0.00008 0.00007 0.00313 D29 3.14127 0.00000 0.00002 0.00002 0.00004 3.14131 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000923 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-6.506594D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0747 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0769 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5529 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(5,9) 1.0848 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0856 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0848 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3082 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8671 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8245 -DE/DX = 0.0 ! ! A4 A(1,4,5) 124.8083 -DE/DX = 0.0 ! ! A5 A(1,4,6) 119.6776 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5061 -DE/DX = 0.0 ! ! A7 A(4,5,7) 111.3475 -DE/DX = 0.0 ! ! A8 A(4,5,8) 109.9766 -DE/DX = 0.0 ! ! A9 A(4,5,9) 109.9709 -DE/DX = 0.0 ! ! A10 A(7,5,8) 108.3391 -DE/DX = 0.0 ! ! A11 A(7,5,9) 109.404 -DE/DX = 0.0 ! ! A12 A(8,5,9) 107.716 -DE/DX = 0.0 ! ! A13 A(5,7,10) 108.3414 -DE/DX = 0.0 ! ! A14 A(5,7,11) 109.4034 -DE/DX = 0.0 ! ! A15 A(5,7,12) 111.3471 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.7174 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.9751 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.9698 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.8109 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.5027 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6785 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8676 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8242 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3079 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.1016 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.179 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 1.0912 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.9862 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 114.6702 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -125.2292 -DE/DX = 0.0 ! ! D7 D(1,4,5,9) -6.7661 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) -64.2926 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) 55.8079 -DE/DX = 0.0 ! ! D10 D(6,4,5,9) 174.2711 -DE/DX = 0.0 ! ! D11 D(4,5,7,10) -58.901 -DE/DX = 0.0 ! ! D12 D(4,5,7,11) 58.2725 -DE/DX = 0.0 ! ! D13 D(4,5,7,12) -179.9635 -DE/DX = 0.0 ! ! D14 D(8,5,7,10) -179.9642 -DE/DX = 0.0 ! ! D15 D(8,5,7,11) -62.7907 -DE/DX = 0.0 ! ! D16 D(8,5,7,12) 58.9733 -DE/DX = 0.0 ! ! D17 D(9,5,7,10) 62.865 -DE/DX = 0.0 ! ! D18 D(9,5,7,11) -179.9615 -DE/DX = 0.0 ! ! D19 D(9,5,7,12) -58.1975 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) -114.6738 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) 64.2909 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) 125.2241 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) -55.8112 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) 6.7608 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) -174.2745 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) 179.0997 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) -1.0939 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1753 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9817 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.289131 3.164973 -0.215098 2 1 0 -3.822912 4.061575 0.036546 3 1 0 -3.665275 2.605786 -1.052182 4 6 0 -2.234438 2.769891 0.465888 5 6 0 -1.424479 1.534323 0.159261 6 1 0 -1.887179 3.357036 1.299234 7 6 0 0.018802 1.899701 -0.282389 8 1 0 -1.362609 0.903310 1.040414 9 1 0 -1.906794 0.960246 -0.624647 10 1 0 -0.043043 2.531239 -1.163165 11 1 0 0.501341 2.473196 0.501807 12 6 0 0.828490 0.664153 -0.589868 13 6 0 1.883261 0.268459 0.090654 14 1 0 0.480930 0.077592 -1.423500 15 1 0 2.416794 -0.628118 -0.161607 16 1 0 2.259728 0.827107 0.927952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073379 0.000000 3 H 1.074656 1.824692 0.000000 4 C 1.316134 2.091897 2.092549 0.000000 5 C 2.505212 3.486336 2.763475 1.508867 0.000000 6 H 2.072572 2.416158 3.042229 1.076937 2.199070 7 C 3.542296 4.419750 3.829303 2.528684 1.552939 8 H 3.225355 4.127406 3.546781 2.138759 1.085558 9 H 2.634275 3.704986 2.445985 2.138090 1.084760 10 H 3.440572 4.250723 3.624699 2.740982 2.156622 11 H 3.919207 4.630182 4.448950 2.752055 2.169701 12 C 4.832116 5.793998 4.917072 3.863972 2.528688 13 C 5.936069 6.852085 6.128248 4.832537 3.542353 14 H 5.020510 6.043750 4.870386 4.265148 2.873636 15 H 6.851859 7.808100 6.945705 5.794323 4.419784 16 H 6.128786 6.946575 6.495406 4.917870 3.829416 6 7 8 9 10 6 H 0.000000 7 C 2.873695 0.000000 8 H 2.522485 2.156594 0.000000 9 H 3.073484 2.169709 1.752657 0.000000 10 H 3.185308 1.085556 3.040915 2.496315 0.000000 11 H 2.668725 1.084760 2.495786 3.058926 1.752671 12 C 4.265581 1.508879 2.741519 2.751483 2.138749 13 C 5.021573 2.505259 3.441039 3.918513 3.225350 14 H 4.876062 2.199041 3.186113 2.668047 2.522441 15 H 6.044807 3.486377 4.251354 4.629333 4.127403 16 H 4.871882 2.763537 3.624884 4.448393 3.546772 11 12 13 14 15 11 H 0.000000 12 C 2.138087 0.000000 13 C 2.634315 1.316141 0.000000 14 H 3.073458 1.076937 2.072588 0.000000 15 H 3.705027 2.091909 1.073379 2.416189 0.000000 16 H 2.446045 2.092553 1.074655 3.042240 1.824689 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956231 0.219249 0.146599 2 1 0 -3.872971 -0.274074 0.408064 3 1 0 -2.974715 1.293722 0.153791 4 6 0 -1.870331 -0.454097 -0.169047 5 6 0 -0.543946 0.169483 -0.527559 6 1 0 -1.890628 -1.530837 -0.165246 7 6 0 0.543949 -0.170197 0.527297 8 1 0 -0.210203 -0.198051 -1.492945 9 1 0 -0.649161 1.246504 -0.602785 10 1 0 0.209954 0.196757 1.492815 11 1 0 0.649637 -1.247206 0.602024 12 6 0 1.870120 0.454126 0.169237 13 6 0 2.956410 -0.218561 -0.146508 14 1 0 1.889878 1.530877 0.165906 15 1 0 3.872944 0.275312 -0.407657 16 1 0 2.975434 -1.293021 -0.154086 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9049962 1.3638472 1.3466265 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05403 -0.97643 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65914 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56626 -0.56537 -0.52795 -0.49668 -0.48257 Alpha occ. eigenvalues -- -0.46366 -0.37256 -0.35296 Alpha virt. eigenvalues -- 0.18370 0.19660 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34212 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37827 0.39230 0.43782 0.51321 0.53019 Alpha virt. eigenvalues -- 0.60384 0.60433 0.85537 0.90360 0.92872 Alpha virt. eigenvalues -- 0.94064 0.98693 0.99996 1.01559 1.01846 Alpha virt. eigenvalues -- 1.09461 1.10507 1.11894 1.12370 1.12456 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27301 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39599 1.42242 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66278 1.72138 Alpha virt. eigenvalues -- 1.76261 1.81099 1.98569 2.16363 2.22782 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195547 0.396011 0.399803 0.544574 -0.080096 -0.040981 2 H 0.396011 0.466153 -0.021669 -0.051142 0.002628 -0.002116 3 H 0.399803 -0.021669 0.469531 -0.054804 -0.001950 0.002310 4 C 0.544574 -0.051142 -0.054804 5.268848 0.273821 0.398240 5 C -0.080096 0.002628 -0.001950 0.273821 5.462913 -0.040148 6 H -0.040981 -0.002116 0.002310 0.398240 -0.040148 0.459303 7 C 0.000760 -0.000070 0.000056 -0.082165 0.234622 -0.000138 8 H 0.000950 -0.000059 0.000058 -0.045510 0.382647 -0.000553 9 H 0.001785 0.000055 0.002262 -0.049633 0.391657 0.002211 10 H 0.000918 -0.000010 0.000062 0.000960 -0.049127 0.000209 11 H 0.000182 0.000000 0.000003 -0.000102 -0.043496 0.001402 12 C -0.000055 0.000001 -0.000001 0.004458 -0.082155 -0.000032 13 C 0.000000 0.000000 0.000000 -0.000055 0.000763 0.000002 14 H 0.000002 0.000000 0.000000 -0.000032 -0.000140 0.000000 15 H 0.000000 0.000000 0.000000 0.000001 -0.000070 0.000000 16 H 0.000000 0.000000 0.000000 -0.000001 0.000056 0.000000 7 8 9 10 11 12 1 C 0.000760 0.000950 0.001785 0.000918 0.000182 -0.000055 2 H -0.000070 -0.000059 0.000055 -0.000010 0.000000 0.000001 3 H 0.000056 0.000058 0.002262 0.000062 0.000003 -0.000001 4 C -0.082165 -0.045510 -0.049633 0.000960 -0.000102 0.004458 5 C 0.234622 0.382647 0.391657 -0.049127 -0.043496 -0.082155 6 H -0.000138 -0.000553 0.002211 0.000209 0.001402 -0.000032 7 C 5.462916 -0.049123 -0.043499 0.382649 0.391647 0.273833 8 H -0.049123 0.500989 -0.022574 0.003367 -0.001048 0.000963 9 H -0.043499 -0.022574 0.499266 -0.001042 0.002813 -0.000108 10 H 0.382649 0.003367 -0.001042 0.500979 -0.022573 -0.045512 11 H 0.391647 -0.001048 0.002813 -0.022573 0.499277 -0.049631 12 C 0.273833 0.000963 -0.000108 -0.045512 -0.049631 5.268815 13 C -0.080088 0.000917 0.000182 0.000949 0.001784 0.544577 14 H -0.040155 0.000209 0.001405 -0.000552 0.002211 0.398238 15 H 0.002628 -0.000010 0.000000 -0.000059 0.000055 -0.051140 16 H -0.001949 0.000061 0.000003 0.000058 0.002262 -0.054803 13 14 15 16 1 C 0.000000 0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000055 -0.000032 0.000001 -0.000001 5 C 0.000763 -0.000140 -0.000070 0.000056 6 H 0.000002 0.000000 0.000000 0.000000 7 C -0.080088 -0.040155 0.002628 -0.001949 8 H 0.000917 0.000209 -0.000010 0.000061 9 H 0.000182 0.001405 0.000000 0.000003 10 H 0.000949 -0.000552 -0.000059 0.000058 11 H 0.001784 0.002211 0.000055 0.002262 12 C 0.544577 0.398238 -0.051140 -0.054803 13 C 5.195546 -0.040980 0.396009 0.399801 14 H -0.040980 0.459313 -0.002116 0.002310 15 H 0.396009 -0.002116 0.466151 -0.021669 16 H 0.399801 0.002310 -0.021669 0.469532 Mulliken atomic charges: 1 1 C -0.419400 2 H 0.210217 3 H 0.204340 4 C -0.207458 5 C -0.451926 6 H 0.220290 7 C -0.451924 8 H 0.228716 9 H 0.215217 10 H 0.228724 11 H 0.215211 12 C -0.207449 13 C -0.419408 14 H 0.220289 15 H 0.210219 16 H 0.204340 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004843 4 C 0.012832 5 C -0.007992 7 C -0.007989 12 C 0.012840 13 C -0.004848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8997 YY= -36.1947 ZZ= -42.0926 XY= -0.0377 XZ= -1.6278 YZ= 0.2388 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1626 YY= 2.8676 ZZ= -3.0302 XY= -0.0377 XZ= -1.6278 YZ= 0.2388 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0026 YYY= 0.0008 ZZZ= -0.0003 XYY= 0.0001 XXY= 0.0005 XXZ= 0.0021 XZZ= -0.0011 YZZ= -0.0011 YYZ= -0.0004 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1528 YYYY= -93.2267 ZZZZ= -87.8226 XXXY= 3.9005 XXXZ= -36.2332 YYYX= -1.7143 YYYZ= 0.1276 ZZZX= -1.0246 ZZZY= 1.3290 XXYY= -183.2051 XXZZ= -217.8929 YYZZ= -33.4083 XXYZ= -1.2344 YYXZ= -0.6189 ZZXY= -0.2029 N-N= 2.130942020638D+02 E-N=-9.643633609605D+02 KE= 2.312828697665D+02 1|1|UNPC-CHWS-LAP87|FOpt|RHF|3-21G|C6H10|NY210|22-Oct-2012|0||# opt hf /3-21g geom=connectivity||hexadiene_antioptimisation||0,1|C,-3.2891305 701,3.164973306,-0.2150980245|H,-3.8229123862,4.061575296,0.0365457514 |H,-3.6652753284,2.6057858678,-1.0521822312|C,-2.2344382872,2.76989107 71,0.4658878551|C,-1.4244794863,1.5343234405,0.1592614098|H,-1.8871794 509,3.3570359497,1.2992339702|C,0.0188020923,1.8997014401,-0.28238926| H,-1.3626086719,0.9033103321,1.0404139115|H,-1.9067942985,0.9602464687 ,-0.6246470017|H,-0.0430433154,2.5312390087,-1.1631652619|H,0.50134114 96,2.4731958161,0.501807039|C,0.8284895184,0.664153362,-0.5898684774|C ,1.8832607778,0.2684585925,0.0906536854|H,0.4809298575,0.0775915397,-1 .423499821|H,2.416793609,-0.6281184669,-0.1616074024|H,2.2597284702,0. 82710683,0.9279518075||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6925 353|RMSD=6.970e-009|RMSF=6.685e-006|Dipole=0.0000168,0.0000353,0.00003 97|Quadrupole=-0.7581285,0.2552535,0.502875,-0.799652,1.7562292,1.4644 864|PG=C01 [X(C6H10)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 6 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 22 15:48:22 2012.