Entering Link 1 = C:\G09W\l1.exe PID= 3164. 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. 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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 04-Mar-2013 ****************************************** %chk=H:\3rdyearlabsmod3\1_5_hexadiene\1_5_hexadiene_gauche_HF_3_21G_opt.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; ------------------------------------------ 1-5 hexadiene HF gauche 3-21G optimisation ------------------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.04074 -1.65049 -7.1444 H -2.13232 -2.46684 -6.45877 H -2.26359 -1.79481 -8.18094 C -1.32175 -0.22604 -5.20812 C -1.54475 -1.54582 -4.44651 H -0.30174 0.07918 -5.10174 H -1.96396 0.53005 -4.80714 H -1.33297 -1.39853 -3.40807 H -2.5619 -1.85703 -4.56244 C -0.60861 -2.62968 -5.01263 C 0.24283 -2.32919 -6.02324 H -0.63043 -3.62 -4.60805 H 0.26466 -1.33887 -6.42782 H 0.89327 -3.08226 -6.41658 C -1.64249 -0.43375 -6.69996 H -1.55091 0.3826 -7.38558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,15) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.54 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.07 estimate D2E/DX2 ! ! R7 R(4,15) 1.54 estimate D2E/DX2 ! ! R8 R(5,8) 1.07 estimate D2E/DX2 ! ! R9 R(5,9) 1.07 estimate D2E/DX2 ! ! R10 R(5,10) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.3552 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.07 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,15) 120.0 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,15) 109.4712 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.4712 estimate D2E/DX2 ! ! A9 A(7,4,15) 109.4712 estimate D2E/DX2 ! ! A10 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(4,5,9) 109.4712 estimate D2E/DX2 ! ! A12 A(4,5,10) 109.4712 estimate D2E/DX2 ! ! A13 A(8,5,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,5,10) 109.4712 estimate D2E/DX2 ! ! A15 A(9,5,10) 109.4712 estimate D2E/DX2 ! ! A16 A(5,10,11) 120.0 estimate D2E/DX2 ! ! A17 A(5,10,12) 120.0 estimate D2E/DX2 ! ! A18 A(11,10,12) 120.0 estimate D2E/DX2 ! ! A19 A(10,11,13) 120.0 estimate D2E/DX2 ! ! A20 A(10,11,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A22 A(1,15,4) 120.0 estimate D2E/DX2 ! ! A23 A(1,15,16) 120.0 estimate D2E/DX2 ! ! A24 A(4,15,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,15,4) -0.0002 estimate D2E/DX2 ! ! D2 D(2,1,15,16) 179.9998 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,15,16) 0.0 estimate D2E/DX2 ! ! D5 D(6,4,5,8) 60.66 estimate D2E/DX2 ! ! D6 D(6,4,5,9) -179.34 estimate D2E/DX2 ! ! D7 D(6,4,5,10) -59.34 estimate D2E/DX2 ! ! D8 D(7,4,5,8) -59.34 estimate D2E/DX2 ! ! D9 D(7,4,5,9) 60.66 estimate D2E/DX2 ! ! D10 D(7,4,5,10) -179.34 estimate D2E/DX2 ! ! D11 D(15,4,5,8) -179.34 estimate D2E/DX2 ! ! D12 D(15,4,5,9) -59.34 estimate D2E/DX2 ! ! D13 D(15,4,5,10) 60.66 estimate D2E/DX2 ! ! D14 D(5,4,15,1) -0.49 estimate D2E/DX2 ! ! D15 D(5,4,15,16) 179.51 estimate D2E/DX2 ! ! D16 D(6,4,15,1) 119.51 estimate D2E/DX2 ! ! D17 D(6,4,15,16) -60.49 estimate D2E/DX2 ! ! D18 D(7,4,15,1) -120.49 estimate D2E/DX2 ! ! D19 D(7,4,15,16) 59.51 estimate D2E/DX2 ! ! D20 D(4,5,10,11) 0.49 estimate D2E/DX2 ! ! D21 D(4,5,10,12) -179.51 estimate D2E/DX2 ! ! D22 D(8,5,10,11) -119.51 estimate D2E/DX2 ! ! D23 D(8,5,10,12) 60.49 estimate D2E/DX2 ! ! D24 D(9,5,10,11) 120.49 estimate D2E/DX2 ! ! D25 D(9,5,10,12) -59.51 estimate D2E/DX2 ! ! D26 D(5,10,11,13) 0.0002 estimate D2E/DX2 ! ! D27 D(5,10,11,14) 180.0 estimate D2E/DX2 ! ! D28 D(12,10,11,13) -179.9998 estimate D2E/DX2 ! ! D29 D(12,10,11,14) 0.0 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 -2.040737 -1.650486 -7.144399 2 1 0 -2.132318 -2.466838 -6.458774 3 1 0 -2.263591 -1.794807 -8.180936 4 6 0 -1.321747 -0.226040 -5.208119 5 6 0 -1.544746 -1.545822 -4.446511 6 1 0 -0.301736 0.079182 -5.101736 7 1 0 -1.963963 0.530049 -4.807136 8 1 0 -1.332965 -1.398533 -3.408072 9 1 0 -2.561904 -1.857033 -4.562436 10 6 0 -0.608605 -2.629679 -5.012632 11 6 0 0.242835 -2.329189 -6.023237 12 1 0 -0.630426 -3.620002 -4.608052 13 1 0 0.264657 -1.338865 -6.427815 14 1 0 0.893270 -3.082258 -6.416581 15 6 0 -1.642489 -0.433754 -6.699957 16 1 0 -1.550905 0.382597 -7.385582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 2.509019 2.691159 3.490808 0.000000 5 C 2.745099 2.289698 3.811124 1.540000 0.000000 6 H 3.191920 3.416841 4.103923 1.070000 2.148263 7 H 3.197410 3.426016 4.108194 1.070000 2.148263 8 H 3.811111 3.329718 4.878865 2.148263 1.070000 9 H 2.642123 2.037770 3.631309 2.148263 1.070000 10 C 2.748500 2.107023 3.670713 2.514809 1.540000 11 C 2.632935 2.418676 3.350134 2.745099 2.509019 12 H 3.507282 2.647761 4.331751 3.515250 2.272510 13 H 2.434224 2.649297 3.110201 2.289698 2.691159 14 H 3.344861 3.087833 3.838783 3.811124 3.490808 15 C 1.355200 2.105120 2.105120 1.540000 2.514809 16 H 2.105120 3.052261 2.425200 2.272510 3.515250 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 2.472968 2.464744 0.000000 9 H 3.024588 2.472968 1.747303 0.000000 10 C 2.727644 3.444286 2.148263 2.148263 0.000000 11 C 2.635522 3.811049 3.191920 3.197410 1.355200 12 H 3.746428 4.363585 2.620771 2.615482 1.070000 13 H 2.022412 3.329593 3.416842 3.426016 2.105120 14 H 3.626509 4.878817 4.103923 4.108194 2.105120 15 C 2.148263 2.148263 3.444286 2.727644 2.956022 16 H 2.620771 2.615482 4.363543 3.742755 3.948751 11 12 13 14 15 11 C 0.000000 12 H 2.105120 0.000000 13 H 1.070000 3.052261 0.000000 14 H 1.070000 2.425200 1.853294 0.000000 15 C 2.757729 3.943667 2.128496 3.677629 0.000000 16 H 3.525233 4.958100 2.678996 4.349504 1.070000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098990 -1.021701 -0.713645 2 1 0 0.217534 -0.854386 -1.296688 3 1 0 1.695798 -1.893271 -0.884194 4 6 0 0.600551 1.124672 0.486278 5 6 0 -0.592573 1.128413 -0.487397 6 1 0 0.239054 1.117944 1.493340 7 1 0 1.194228 2.000371 0.326278 8 1 0 -1.183007 2.005793 -0.324636 9 1 0 -0.231098 1.123521 -1.494478 10 6 0 -1.456166 -0.123576 -0.245883 11 6 0 -1.109892 -1.009736 0.719199 12 1 0 -2.329596 -0.293796 -0.840059 13 1 0 -0.236463 -0.839515 1.313376 14 1 0 -1.709921 -1.879625 0.887004 15 6 0 1.459508 -0.129736 0.240814 16 1 0 2.340963 -0.297053 0.823860 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7889909 3.6286620 2.7498755 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 233.6224131004 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) = -231.643204675 A.U. after 11 cycles Convg = 0.9720D-08 -V/T = 2.0013 ********************************************************************** 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 -- -11.16605 -11.16589 -11.16430 -11.16407 -11.15133 Alpha occ. eigenvalues -- -11.15071 -1.11115 -1.01576 -0.96927 -0.87989 Alpha occ. eigenvalues -- -0.75694 -0.72650 -0.67182 -0.65419 -0.58691 Alpha occ. eigenvalues -- -0.57993 -0.53619 -0.53256 -0.49819 -0.47629 Alpha occ. eigenvalues -- -0.46106 -0.37807 -0.30615 Alpha virt. eigenvalues -- 0.17277 0.19609 0.28542 0.30748 0.32202 Alpha virt. eigenvalues -- 0.32619 0.35899 0.36047 0.37400 0.38615 Alpha virt. eigenvalues -- 0.39545 0.39746 0.42176 0.50725 0.50877 Alpha virt. eigenvalues -- 0.57096 0.62294 0.89679 0.94467 0.94880 Alpha virt. eigenvalues -- 0.96631 1.02516 1.03161 1.04370 1.04870 Alpha virt. eigenvalues -- 1.05085 1.08269 1.12288 1.13920 1.17246 Alpha virt. eigenvalues -- 1.22110 1.23931 1.32332 1.34763 1.35254 Alpha virt. eigenvalues -- 1.36543 1.38934 1.41537 1.43152 1.43266 Alpha virt. eigenvalues -- 1.46404 1.50496 1.55800 1.69639 1.74058 Alpha virt. eigenvalues -- 1.78765 1.96054 2.04651 2.14714 2.29986 Alpha virt. eigenvalues -- 2.74756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.295445 0.409324 0.394769 -0.081261 -0.017678 0.001693 2 H 0.409324 0.450015 -0.017983 -0.002062 -0.008805 0.000227 3 H 0.394769 -0.017983 0.461479 0.002705 0.000093 -0.000059 4 C -0.081261 -0.002062 0.002705 5.461102 0.260061 0.382815 5 C -0.017678 -0.008805 0.000093 0.260061 5.460273 -0.044284 6 H 0.001693 0.000227 -0.000059 0.382815 -0.044284 0.502670 7 H 0.001641 -0.000046 -0.000056 0.393713 -0.039547 -0.023596 8 H 0.000110 0.000402 0.000000 -0.039636 0.393592 -0.001238 9 H 0.001617 0.001543 -0.000048 -0.044325 0.382902 0.003361 10 C -0.029758 -0.020072 0.000427 -0.085651 0.272143 -0.002276 11 C -0.066414 -0.008735 0.001322 -0.017753 -0.081462 0.001485 12 H 0.000358 -0.000051 0.000003 0.002078 -0.031627 -0.000018 13 H -0.007997 0.000896 0.000159 -0.008661 -0.002102 0.001487 14 H 0.001270 0.000174 -0.000016 0.000095 0.002704 -0.000045 15 C 0.538727 -0.054736 -0.049446 0.272311 -0.085792 -0.049133 16 H -0.040267 0.001806 -0.001652 -0.031641 0.002076 -0.000250 7 8 9 10 11 12 1 C 0.001641 0.000110 0.001617 -0.029758 -0.066414 0.000358 2 H -0.000046 0.000402 0.001543 -0.020072 -0.008735 -0.000051 3 H -0.000056 0.000000 -0.000048 0.000427 0.001322 0.000003 4 C 0.393713 -0.039636 -0.044325 -0.085651 -0.017753 0.002078 5 C -0.039547 0.393592 0.382902 0.272143 -0.081462 -0.031627 6 H -0.023596 -0.001238 0.003361 -0.002276 0.001485 -0.000018 7 H 0.478943 -0.002112 -0.001278 0.003397 0.000117 -0.000021 8 H -0.002112 0.478921 -0.023509 -0.041477 0.001600 -0.000562 9 H -0.001278 -0.023509 0.502185 -0.049147 0.001761 -0.000284 10 C 0.003397 -0.041477 -0.049147 5.377278 0.538997 0.404887 11 C 0.000117 0.001600 0.001761 0.538997 5.294062 -0.040279 12 H -0.000021 -0.000562 -0.000284 0.404887 -0.040279 0.444517 13 H 0.000400 -0.000041 0.000214 -0.054639 0.408856 0.001804 14 H 0.000000 -0.000056 -0.000058 -0.049537 0.394872 -0.001645 15 C -0.041431 0.003398 -0.002197 0.007018 -0.028286 -0.000053 16 H -0.000598 -0.000021 -0.000017 -0.000056 0.000332 0.000000 13 14 15 16 1 C -0.007997 0.001270 0.538727 -0.040267 2 H 0.000896 0.000174 -0.054736 0.001806 3 H 0.000159 -0.000016 -0.049446 -0.001652 4 C -0.008661 0.000095 0.272311 -0.031641 5 C -0.002102 0.002704 -0.085792 0.002076 6 H 0.001487 -0.000045 -0.049133 -0.000250 7 H 0.000400 0.000000 -0.041431 -0.000598 8 H -0.000041 -0.000056 0.003398 -0.000021 9 H 0.000214 -0.000058 -0.002197 -0.000017 10 C -0.054639 -0.049537 0.007018 -0.000056 11 C 0.408856 0.394872 -0.028286 0.000332 12 H 0.001804 -0.001645 -0.000053 0.000000 13 H 0.449690 -0.017968 -0.018595 -0.000017 14 H -0.017968 0.461312 0.000397 0.000003 15 C -0.018595 0.000397 5.371312 0.404914 16 H -0.000017 0.000003 0.404914 0.444810 Mulliken atomic charges: 1 1 C -0.401579 2 H 0.248106 3 H 0.208302 4 C -0.463891 5 C -0.462547 6 H 0.227163 7 H 0.230474 8 H 0.230630 9 H 0.227280 10 C -0.271536 11 C -0.400476 12 H 0.220893 13 H 0.246514 14 H 0.208498 15 C -0.268408 16 H 0.220578 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054829 4 C -0.006254 5 C -0.004637 10 C -0.050643 11 C 0.054536 15 C -0.047831 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 557.7791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1516 Z= -0.0018 Tot= 0.1516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5306 YY= -37.7449 ZZ= -39.0623 XY= 0.0314 XZ= 2.6650 YZ= 0.0060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7513 YY= 1.0344 ZZ= -0.2830 XY= 0.0314 XZ= 2.6650 YZ= 0.0060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1482 YYY= 0.6930 ZZZ= 0.0324 XYY= -0.0087 XXY= -3.1297 XXZ= -0.0261 XZZ= -0.0625 YZZ= -0.3932 YYZ= -0.0322 XYZ= 1.2382 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -356.7836 YYYY= -259.7732 ZZZZ= -138.1317 XXXY= 0.1474 XXXZ= 18.5030 YYYX= -0.0048 YYYZ= 0.0758 ZZZX= 6.0893 ZZZY= -0.0458 XXYY= -95.2534 XXZZ= -85.6474 YYZZ= -67.8817 XXYZ= -0.0225 YYXZ= -4.1434 ZZXY= 0.0682 N-N= 2.336224131004D+02 E-N=-1.005664181663D+03 KE= 2.313393847665D+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 -0.009805754 0.058113573 0.001954095 2 1 -0.007620001 0.002866242 -0.018653031 3 1 -0.001934994 -0.003548635 -0.002162377 4 6 -0.014492219 -0.012507599 -0.017868223 5 6 0.022891028 -0.005656917 -0.011125109 6 1 0.008119788 0.007083013 0.003799319 7 1 -0.004710536 0.009618502 0.004094722 8 1 0.000084807 0.000093614 0.011501746 9 1 -0.010468334 -0.002146080 0.003846470 10 6 0.040675065 0.023992959 -0.023676990 11 6 -0.007727434 -0.023319972 0.053795001 12 1 -0.003443271 -0.002064338 0.002639648 13 1 0.012907714 -0.014758591 -0.001316404 14 1 0.003471574 0.000408373 -0.002980705 15 6 -0.030467427 -0.042244841 -0.004430213 16 1 0.002519996 0.004070696 0.000582052 ------------------------------------------------------------------- Cartesian Forces: Max 0.058113573 RMS 0.017839256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.115525112 RMS 0.034021502 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 761843 trying DSYEV. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.05721643D-01 EMin= 2.36824063D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.490 Iteration 1 RMS(Cart)= 0.31279947 RMS(Int)= 0.01559288 Iteration 2 RMS(Cart)= 0.03227459 RMS(Int)= 0.00099266 Iteration 3 RMS(Cart)= 0.00056510 RMS(Int)= 0.00096277 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00096277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.01349 0.00000 -0.01143 -0.01143 2.01058 R2 2.02201 0.00298 0.00000 0.00252 0.00252 2.02453 R3 2.56096 -0.03969 0.00000 -0.02610 -0.02610 2.53486 R4 2.91018 0.02781 0.00000 0.02775 0.02775 2.93793 R5 2.02201 0.01014 0.00000 0.00859 0.00859 2.03060 R6 2.02201 0.01116 0.00000 0.00946 0.00946 2.03146 R7 2.91018 0.02925 0.00000 0.02919 0.02919 2.93937 R8 2.02201 0.01119 0.00000 0.00949 0.00949 2.03149 R9 2.02201 0.01016 0.00000 0.00861 0.00861 2.03062 R10 2.91018 0.02851 0.00000 0.02845 0.02845 2.93863 R11 2.56096 -0.03983 0.00000 -0.02619 -0.02619 2.53477 R12 2.02201 0.00298 0.00000 0.00252 0.00252 2.02453 R13 2.02201 -0.01290 0.00000 -0.01093 -0.01093 2.01107 R14 2.02201 0.00292 0.00000 0.00247 0.00247 2.02448 R15 2.02201 0.00295 0.00000 0.00250 0.00250 2.02451 A1 2.09440 -0.01206 0.00000 -0.01616 -0.01618 2.07822 A2 2.09440 0.01718 0.00000 0.02302 0.02300 2.11740 A3 2.09440 -0.00512 0.00000 -0.00685 -0.00687 2.08753 A4 1.91063 -0.04150 0.00000 -0.04543 -0.04803 1.86261 A5 1.91063 -0.01890 0.00000 -0.02010 -0.01806 1.89257 A6 1.91063 0.11553 0.00000 0.13636 0.13634 2.04698 A7 1.91063 0.01293 0.00000 0.00377 0.00237 1.91301 A8 1.91063 -0.00679 0.00000 0.00801 0.00730 1.91793 A9 1.91063 -0.06126 0.00000 -0.08261 -0.08203 1.82860 A10 1.91063 -0.01869 0.00000 -0.01996 -0.01794 1.89270 A11 1.91063 -0.04098 0.00000 -0.04477 -0.04735 1.86328 A12 1.91063 0.11411 0.00000 0.13469 0.13466 2.04530 A13 1.91063 0.01280 0.00000 0.00378 0.00242 1.91306 A14 1.91063 -0.06085 0.00000 -0.08219 -0.08160 1.82903 A15 1.91063 -0.00640 0.00000 0.00845 0.00774 1.91837 A16 2.09440 0.08281 0.00000 0.09529 0.09518 2.18957 A17 2.09440 -0.04502 0.00000 -0.05249 -0.05260 2.04179 A18 2.09440 -0.03778 0.00000 -0.04280 -0.04291 2.05148 A19 2.09440 0.01673 0.00000 0.02242 0.02240 2.11680 A20 2.09440 -0.00482 0.00000 -0.00646 -0.00647 2.08792 A21 2.09440 -0.01191 0.00000 -0.01595 -0.01597 2.07843 A22 2.09440 0.08511 0.00000 0.09794 0.09782 2.19222 A23 2.09440 -0.03892 0.00000 -0.04410 -0.04422 2.05018 A24 2.09440 -0.04619 0.00000 -0.05384 -0.05395 2.04045 D1 0.00000 -0.00223 0.00000 -0.00562 -0.00566 -0.00567 D2 3.14159 0.01065 0.00000 0.02335 0.02339 -3.11820 D3 3.14159 -0.00696 0.00000 -0.01557 -0.01562 3.12598 D4 0.00000 0.00593 0.00000 0.01340 0.01344 0.01344 D5 1.05872 0.00202 0.00000 0.01453 0.01511 1.07383 D6 -3.13007 -0.01884 0.00000 -0.02048 -0.01930 3.13381 D7 -1.03568 0.01811 0.00000 0.04493 0.04496 -0.99072 D8 -1.03568 0.02318 0.00000 0.05004 0.05002 -0.98566 D9 1.05872 0.00231 0.00000 0.01503 0.01561 1.07432 D10 -3.13007 0.03926 0.00000 0.08045 0.07987 -3.05021 D11 -3.13007 0.03904 0.00000 0.08002 0.07942 -3.05065 D12 -1.03568 0.01818 0.00000 0.04501 0.04501 -0.99067 D13 1.05872 0.05513 0.00000 0.11043 0.10927 1.16798 D14 -0.00855 0.01727 0.00000 0.03627 0.03394 0.02539 D15 3.13304 0.00438 0.00000 0.00730 0.00503 3.13807 D16 2.08584 0.03302 0.00000 0.06904 0.06992 2.15576 D17 -1.05575 0.02014 0.00000 0.04007 0.04101 -1.01474 D18 -2.10295 0.00719 0.00000 0.02797 0.02933 -2.07362 D19 1.03865 -0.00570 0.00000 -0.00100 0.00042 1.03906 D20 0.00855 0.01686 0.00000 0.03539 0.03309 0.04164 D21 -3.13304 0.00406 0.00000 0.00660 0.00436 -3.12868 D22 -2.08584 0.00713 0.00000 0.02768 0.02901 -2.05683 D23 1.05575 -0.00567 0.00000 -0.00110 0.00028 1.05603 D24 2.10295 0.03263 0.00000 0.06821 0.06909 2.17204 D25 -1.03865 0.01983 0.00000 0.03943 0.04036 -0.99828 D26 0.00000 -0.00257 0.00000 -0.00633 -0.00637 -0.00637 D27 3.14159 -0.00688 0.00000 -0.01541 -0.01545 3.12614 D28 -3.14159 0.01023 0.00000 0.02246 0.02250 -3.11909 D29 0.00000 0.00592 0.00000 0.01338 0.01342 0.01342 Item Value Threshold Converged? Maximum Force 0.115525 0.000450 NO RMS Force 0.034022 0.000300 NO Maximum Displacement 0.816249 0.001800 NO RMS Displacement 0.320888 0.001200 NO Predicted change in Energy=-9.047502D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.279458 -1.430499 -7.394134 2 1 0 -2.343950 -2.365593 -6.890714 3 1 0 -2.573993 -1.371488 -8.422495 4 6 0 -1.407349 -0.249792 -5.274333 5 6 0 -1.437006 -1.569144 -4.452461 6 1 0 -0.405135 0.132330 -5.209516 7 1 0 -2.089266 0.447645 -4.822442 8 1 0 -1.196667 -1.338593 -3.430330 9 1 0 -2.441008 -1.947702 -4.510299 10 6 0 -0.427633 -2.680876 -4.856704 11 6 0 0.495371 -2.579179 -5.824649 12 1 0 -0.459114 -3.593298 -4.296118 13 1 0 0.592761 -1.692057 -6.404375 14 1 0 1.154997 -3.401364 -6.015983 15 6 0 -1.848740 -0.327546 -6.763813 16 1 0 -1.829180 0.585677 -7.323609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063951 0.000000 3 H 1.071335 1.840520 0.000000 4 C 2.578410 2.822503 3.539800 0.000000 5 C 3.063069 2.720654 4.134365 1.554684 0.000000 6 H 3.275375 3.581208 4.157962 1.074547 2.129062 7 H 3.190172 3.500988 4.062583 1.075005 2.151690 8 H 4.110064 3.787511 5.178785 2.151795 1.075020 9 H 2.934298 2.418766 3.956638 2.129576 1.074556 10 C 3.381014 2.812272 4.363052 2.654134 1.555055 11 C 3.388573 3.040371 4.198609 3.057652 2.576267 12 H 4.193931 3.433919 5.141609 3.610413 2.253423 13 H 3.049210 3.051958 3.768807 2.712483 2.818693 14 H 4.192743 3.752413 4.880272 4.128930 3.538377 15 C 1.341390 2.101183 2.089744 1.555449 2.655831 16 H 2.067048 3.026942 2.364908 2.252883 3.611170 6 7 8 9 10 6 H 0.000000 7 H 1.756572 0.000000 8 H 2.440418 2.434205 0.000000 9 H 2.993362 2.441074 1.756624 0.000000 10 C 2.835333 3.542576 2.104205 2.170535 0.000000 11 C 2.922599 4.104440 3.183521 3.278506 1.341341 12 H 3.836342 4.389036 2.525325 2.584910 1.071336 13 H 2.398306 3.778108 3.488829 3.585615 2.101013 14 H 3.946061 5.173456 4.058442 4.160705 2.089916 15 C 2.170558 2.104209 3.543941 2.837959 3.345859 16 H 2.588980 2.518438 4.388680 3.834978 4.326700 11 12 13 14 15 11 C 0.000000 12 H 2.067822 0.000000 13 H 1.064215 3.027525 0.000000 14 H 1.071309 2.366460 1.840839 0.000000 15 C 3.383302 4.322697 2.819931 4.362343 0.000000 16 H 4.203182 5.339159 3.449473 5.148951 1.071322 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.587938 -1.043459 -0.590112 2 1 0 0.793607 -1.097540 -1.295878 3 1 0 2.362894 -1.782550 -0.620884 4 6 0 0.607337 1.086439 0.482340 5 6 0 -0.610931 1.086330 -0.483509 6 1 0 0.210236 1.087563 1.480820 7 1 0 1.171736 1.986406 0.317571 8 1 0 -1.178946 1.983266 -0.314599 9 1 0 -0.214516 1.093210 -1.482248 10 6 0 -1.639390 -0.069887 -0.329790 11 6 0 -1.586714 -1.040231 0.594793 12 1 0 -2.471170 -0.073622 -1.004985 13 1 0 -0.798046 -1.081634 1.308125 14 1 0 -2.355716 -1.785508 0.624815 15 6 0 1.641667 -0.064642 0.325506 16 1 0 2.480480 -0.056881 0.991887 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0008795 2.6721697 2.1473881 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 222.0602887478 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) = -231.680679045 A.U. after 12 cycles Convg = 0.7457D-08 -V/T = 2.0027 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 0.009162083 0.034839375 0.016961551 2 1 0.000549246 -0.006353966 -0.001429916 3 1 -0.001849620 -0.003477099 -0.001064028 4 6 -0.000927569 -0.014260823 -0.019666956 5 6 0.012186642 -0.009808518 -0.018646966 6 1 0.004748885 0.009651868 -0.002482381 7 1 -0.000146040 0.006208386 0.009025981 8 1 -0.005084665 0.004792386 0.008460303 9 1 -0.005600862 -0.007759743 0.005281007 10 6 0.013132174 0.019910382 -0.028271304 11 6 -0.024022734 -0.004664438 0.031264836 12 1 -0.005474455 -0.000858026 0.004454674 13 1 0.001820445 0.001484845 -0.005996497 14 1 0.002999305 0.001240345 -0.002525401 15 6 -0.004745360 -0.036590522 0.001567189 16 1 0.003252523 0.005645550 0.003067908 ------------------------------------------------------------------- Cartesian Forces: Max 0.036590522 RMS 0.012730488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029885714 RMS 0.007292162 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= -3.75D-02 DEPred=-9.05D-02 R= 4.14D-01 Trust test= 4.14D-01 RLast= 3.75D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00285 0.01222 0.01256 Eigenvalues --- 0.02681 0.02681 0.02682 0.02686 0.03582 Eigenvalues --- 0.03880 0.05284 0.05444 0.09832 0.09848 Eigenvalues --- 0.13180 0.13623 0.15933 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16072 0.21986 0.22001 Eigenvalues --- 0.22153 0.27687 0.28502 0.28519 0.37015 Eigenvalues --- 0.37065 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.52168 Eigenvalues --- 0.53930 0.82472 RFO step: Lambda=-1.23346252D-02 EMin= 2.36816399D-03 Quartic linear search produced a step of -0.00672. Iteration 1 RMS(Cart)= 0.06629886 RMS(Int)= 0.00173253 Iteration 2 RMS(Cart)= 0.00259954 RMS(Int)= 0.00019895 Iteration 3 RMS(Cart)= 0.00000477 RMS(Int)= 0.00019892 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01058 0.00487 0.00008 0.01333 0.01340 2.02398 R2 2.02453 0.00134 -0.00002 0.00327 0.00325 2.02778 R3 2.53486 -0.02989 0.00018 -0.05173 -0.05155 2.48331 R4 2.93793 -0.00665 -0.00019 -0.02398 -0.02417 2.91376 R5 2.03060 0.00771 -0.00006 0.01923 0.01918 2.04978 R6 2.03146 0.00791 -0.00006 0.01970 0.01963 2.05110 R7 2.93937 -0.01980 -0.00020 -0.06780 -0.06800 2.87137 R8 2.03149 0.00794 -0.00006 0.01975 0.01968 2.05118 R9 2.03062 0.00768 -0.00006 0.01916 0.01910 2.04972 R10 2.93863 -0.01945 -0.00019 -0.06658 -0.06677 2.87186 R11 2.53477 -0.02977 0.00018 -0.05152 -0.05134 2.48343 R12 2.02453 0.00322 -0.00002 0.00811 0.00809 2.03263 R13 2.01107 0.00467 0.00007 0.01277 0.01284 2.02392 R14 2.02448 0.00135 -0.00002 0.00329 0.00327 2.02775 R15 2.02451 0.00327 -0.00002 0.00823 0.00822 2.03272 A1 2.07822 -0.00505 0.00011 -0.02792 -0.02797 2.05025 A2 2.11740 0.00245 -0.00015 0.01270 0.01239 2.12979 A3 2.08753 0.00261 0.00005 0.01550 0.01539 2.10291 A4 1.86261 0.00819 0.00032 0.06230 0.06292 1.92553 A5 1.89257 -0.00228 0.00012 -0.02340 -0.02298 1.86959 A6 2.04698 -0.00629 -0.00092 -0.02833 -0.02922 2.01776 A7 1.91301 -0.00401 -0.00002 -0.04298 -0.04254 1.87047 A8 1.91793 -0.00177 -0.00005 -0.00750 -0.00736 1.91058 A9 1.82860 0.00570 0.00055 0.03411 0.03437 1.86297 A10 1.89270 -0.00241 0.00012 -0.02388 -0.02346 1.86924 A11 1.86328 0.00799 0.00032 0.06113 0.06174 1.92502 A12 2.04530 -0.00580 -0.00091 -0.02613 -0.02702 2.01828 A13 1.91306 -0.00392 -0.00002 -0.04272 -0.04228 1.87078 A14 1.82903 0.00558 0.00055 0.03388 0.03415 1.86318 A15 1.91837 -0.00189 -0.00005 -0.00804 -0.00795 1.91042 A16 2.18957 0.00477 -0.00064 0.01396 0.01325 2.20283 A17 2.04179 -0.00873 0.00035 -0.04334 -0.04304 1.99875 A18 2.05148 0.00396 0.00029 0.02885 0.02906 2.08055 A19 2.11680 0.00256 -0.00015 0.01335 0.01304 2.12984 A20 2.08792 0.00259 0.00004 0.01532 0.01521 2.10313 A21 2.07843 -0.00513 0.00011 -0.02841 -0.02846 2.04997 A22 2.19222 0.00427 -0.00066 0.01170 0.01098 2.20320 A23 2.05018 0.00427 0.00030 0.03037 0.03060 2.08077 A24 2.04045 -0.00855 0.00036 -0.04258 -0.04226 1.99818 D1 -0.00567 -0.00227 0.00004 -0.06056 -0.06075 -0.06642 D2 -3.11820 -0.00163 -0.00016 -0.03827 -0.03820 3.12679 D3 3.12598 -0.00093 0.00010 -0.02660 -0.02672 3.09925 D4 0.01344 -0.00029 -0.00009 -0.00431 -0.00417 0.00927 D5 1.07383 0.00174 -0.00010 0.07801 0.07808 1.15191 D6 3.13381 0.00019 0.00013 0.04833 0.04829 -3.10108 D7 -0.99072 0.00013 -0.00030 0.06927 0.06873 -0.92199 D8 -0.98566 0.00323 -0.00034 0.10711 0.10729 -0.87837 D9 1.07432 0.00168 -0.00010 0.07743 0.07749 1.15182 D10 -3.05021 0.00162 -0.00054 0.09837 0.09793 -2.95228 D11 -3.05065 0.00167 -0.00053 0.09918 0.09872 -2.95194 D12 -0.99067 0.00012 -0.00030 0.06950 0.06892 -0.92175 D13 1.16798 0.00006 -0.00073 0.09044 0.08936 1.25735 D14 0.02539 -0.00196 -0.00023 0.00463 0.00409 0.02948 D15 3.13807 -0.00240 -0.00003 -0.01646 -0.01649 3.12158 D16 2.15576 0.00292 -0.00047 0.06137 0.06075 2.21651 D17 -1.01474 0.00248 -0.00028 0.04028 0.04017 -0.97457 D18 -2.07362 0.00048 -0.00020 0.02610 0.02588 -2.04774 D19 1.03906 0.00004 0.00000 0.00500 0.00530 1.04436 D20 0.04164 -0.00197 -0.00022 0.00284 0.00232 0.04396 D21 -3.12868 -0.00244 -0.00003 -0.01921 -0.01921 3.13530 D22 -2.05683 0.00044 -0.00020 0.02378 0.02356 -2.03327 D23 1.05603 -0.00002 0.00000 0.00173 0.00203 1.05806 D24 2.17204 0.00290 -0.00046 0.05916 0.05853 2.23057 D25 -0.99828 0.00243 -0.00027 0.03711 0.03701 -0.96127 D26 -0.00637 -0.00228 0.00004 -0.06100 -0.06120 -0.06757 D27 3.12614 -0.00097 0.00010 -0.02769 -0.02783 3.09831 D28 -3.11909 -0.00162 -0.00015 -0.03777 -0.03769 3.12641 D29 0.01342 -0.00031 -0.00009 -0.00446 -0.00432 0.00911 Item Value Threshold Converged? Maximum Force 0.029886 0.000450 NO RMS Force 0.007292 0.000300 NO Maximum Displacement 0.178211 0.001800 NO RMS Displacement 0.065945 0.001200 NO Predicted change in Energy=-7.084119D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.327524 -1.417468 -7.353505 2 1 0 -2.385105 -2.370198 -6.867578 3 1 0 -2.668298 -1.358501 -8.369302 4 6 0 -1.366261 -0.279704 -5.309583 5 6 0 -1.451449 -1.594964 -4.509410 6 1 0 -0.356456 0.115167 -5.279020 7 1 0 -2.007037 0.440131 -4.810261 8 1 0 -1.274026 -1.346854 -3.467713 9 1 0 -2.451215 -2.010628 -4.574109 10 6 0 -0.434928 -2.660328 -4.885232 11 6 0 0.519077 -2.541494 -5.781224 12 1 0 -0.506545 -3.567651 -4.312002 13 1 0 0.623940 -1.664064 -6.386355 14 1 0 1.214017 -3.342261 -5.946293 15 6 0 -1.836273 -0.357142 -6.752451 16 1 0 -1.787287 0.574481 -7.287935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071044 0.000000 3 H 1.073055 1.832731 0.000000 4 C 2.529061 2.799206 3.495852 0.000000 5 C 2.981257 2.652105 4.054060 1.541895 0.000000 6 H 3.246162 3.579941 4.131120 1.084695 2.171602 7 H 3.165672 3.503347 4.042167 1.085394 2.130915 8 H 4.026689 3.720325 5.096048 2.130681 1.085436 9 H 2.844676 2.322426 3.856927 2.171208 1.084664 10 C 3.349477 2.795901 4.338368 2.591298 1.519723 11 C 3.440733 3.105444 4.272818 2.982053 2.529111 12 H 4.146081 3.390258 5.100509 3.541874 2.196203 13 H 3.115659 3.128027 3.855422 2.652695 2.799096 14 H 4.269378 3.840228 4.987850 4.054934 3.496053 15 C 1.314110 2.089705 2.075859 1.519466 2.590661 16 H 2.064950 3.034011 2.383685 2.195626 3.541113 6 7 8 9 10 6 H 0.000000 7 H 1.746354 0.000000 8 H 2.502054 2.352245 0.000000 9 H 3.066581 2.501856 1.746563 0.000000 10 C 2.804389 3.477067 2.106813 2.141103 0.000000 11 C 2.841939 4.026675 3.161443 3.249859 1.314172 12 H 3.810617 4.308370 2.496756 2.504947 1.075620 13 H 2.313662 3.719375 3.495908 3.586213 2.089764 14 H 3.855574 5.096298 4.039228 4.134012 2.076030 15 C 2.141012 2.106397 3.476371 2.803096 3.279472 16 H 2.508782 2.491026 4.306862 3.806369 4.250394 11 12 13 14 15 11 C 0.000000 12 H 2.064827 0.000000 13 H 1.071011 3.033905 0.000000 14 H 1.073041 2.383703 1.832537 0.000000 15 C 3.355943 4.246332 2.809754 4.343397 0.000000 16 H 4.159182 5.258682 3.411444 5.113580 1.075670 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.611899 -0.991830 -0.591750 2 1 0 0.827421 -1.069732 -1.316775 3 1 0 2.406781 -1.710822 -0.643329 4 6 0 0.576430 1.034147 0.512502 5 6 0 -0.573803 1.034153 -0.514340 6 1 0 0.180244 1.013125 1.522036 7 1 0 1.108283 1.973166 0.396506 8 1 0 -1.105883 1.972993 -0.397548 9 1 0 -0.177099 1.013968 -1.523654 10 6 0 -1.600529 -0.074415 -0.351651 11 6 0 -1.617131 -0.984237 0.596503 12 1 0 -2.397865 -0.053808 -1.073308 13 1 0 -0.839782 -1.054641 1.329876 14 1 0 -2.411342 -1.704043 0.646745 15 6 0 1.603367 -0.073656 0.348340 16 1 0 2.407844 -0.045174 1.061831 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2270924 2.6774253 2.2295715 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 224.7428512088 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) = -231.687019842 A.U. after 11 cycles Convg = 0.1685D-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 0.000374050 0.001492231 -0.001781265 2 1 -0.000982277 -0.000736975 -0.001813270 3 1 -0.000660167 -0.002187632 -0.000288284 4 6 -0.006028649 -0.003792304 -0.004016953 5 6 0.007880798 -0.000133584 -0.002138240 6 1 0.000298552 -0.000241680 0.001319634 7 1 0.001150670 0.002942056 0.001101913 8 1 -0.002198459 -0.000834663 0.002423266 9 1 -0.000733494 0.001162897 0.000105995 10 6 -0.001655642 0.003783926 0.002578350 11 6 -0.000102023 -0.002342115 0.000496612 12 1 -0.000619833 -0.000862638 0.000291708 13 1 0.001795670 -0.000877591 -0.000876420 14 1 0.001260103 0.000943824 -0.001656892 15 6 -0.000449459 0.000931134 0.004681480 16 1 0.000670159 0.000753115 -0.000427636 ------------------------------------------------------------------- Cartesian Forces: Max 0.007880798 RMS 0.002238024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004979587 RMS 0.001776431 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.34D-03 DEPred=-7.08D-03 R= 8.95D-01 SS= 1.41D+00 RLast= 3.58D-01 DXNew= 5.0454D-01 1.0740D+00 Trust test= 8.95D-01 RLast= 3.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00332 0.01268 0.01334 Eigenvalues --- 0.02681 0.02683 0.02683 0.02725 0.03608 Eigenvalues --- 0.04233 0.05268 0.05272 0.09695 0.09737 Eigenvalues --- 0.13102 0.13609 0.14760 0.15988 0.16000 Eigenvalues --- 0.16000 0.16065 0.16233 0.21353 0.22003 Eigenvalues --- 0.22031 0.25906 0.28518 0.28540 0.36248 Eigenvalues --- 0.37066 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37286 0.53773 Eigenvalues --- 0.53931 0.83689 RFO step: Lambda=-1.64528918D-03 EMin= 2.36818226D-03 Quartic linear search produced a step of -0.00170. Iteration 1 RMS(Cart)= 0.11602849 RMS(Int)= 0.00555427 Iteration 2 RMS(Cart)= 0.01043295 RMS(Int)= 0.00020449 Iteration 3 RMS(Cart)= 0.00005339 RMS(Int)= 0.00020214 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02398 -0.00011 -0.00002 0.00038 0.00036 2.02434 R2 2.02778 0.00036 -0.00001 0.00229 0.00229 2.03007 R3 2.48331 0.00341 0.00009 -0.01134 -0.01125 2.47206 R4 2.91376 -0.00039 0.00004 -0.00153 -0.00148 2.91228 R5 2.04978 0.00023 -0.00003 0.00690 0.00687 2.05665 R6 2.05110 0.00178 -0.00003 0.01149 0.01146 2.06255 R7 2.87137 -0.00004 0.00012 -0.01015 -0.01003 2.86134 R8 2.05118 0.00178 -0.00003 0.01150 0.01146 2.06264 R9 2.04972 0.00022 -0.00003 0.00688 0.00685 2.05656 R10 2.87186 -0.00020 0.00011 -0.01060 -0.01049 2.86137 R11 2.48343 0.00333 0.00009 -0.01146 -0.01137 2.47205 R12 2.03263 0.00092 -0.00001 0.00498 0.00496 2.03759 R13 2.02392 -0.00005 -0.00002 0.00054 0.00052 2.02444 R14 2.02775 0.00037 -0.00001 0.00230 0.00229 2.03005 R15 2.03272 0.00090 -0.00001 0.00492 0.00490 2.03763 A1 2.05025 -0.00301 0.00005 -0.02828 -0.02824 2.02201 A2 2.12979 0.00141 -0.00002 0.01544 0.01542 2.14520 A3 2.10291 0.00160 -0.00003 0.01274 0.01271 2.11562 A4 1.92553 -0.00310 -0.00011 -0.02266 -0.02274 1.90279 A5 1.86959 0.00021 0.00004 0.00598 0.00547 1.87506 A6 2.01776 0.00498 0.00005 0.04434 0.04414 2.06190 A7 1.87047 -0.00033 0.00007 -0.02397 -0.02401 1.84646 A8 1.91058 -0.00027 0.00001 -0.00709 -0.00686 1.90372 A9 1.86297 -0.00176 -0.00006 -0.00046 -0.00114 1.86182 A10 1.86924 0.00029 0.00004 0.00650 0.00601 1.87525 A11 1.92502 -0.00307 -0.00010 -0.02255 -0.02263 1.90239 A12 2.01828 0.00486 0.00005 0.04398 0.04377 2.06205 A13 1.87078 -0.00035 0.00007 -0.02392 -0.02395 1.84683 A14 1.86318 -0.00179 -0.00006 -0.00091 -0.00160 1.86158 A15 1.91042 -0.00023 0.00001 -0.00695 -0.00672 1.90370 A16 2.20283 0.00441 -0.00002 0.04149 0.04116 2.24398 A17 1.99875 -0.00250 0.00007 -0.03093 -0.03116 1.96759 A18 2.08055 -0.00190 -0.00005 -0.00859 -0.00894 2.07160 A19 2.12984 0.00142 -0.00002 0.01553 0.01551 2.14535 A20 2.10313 0.00158 -0.00003 0.01262 0.01259 2.11572 A21 2.04997 -0.00299 0.00005 -0.02826 -0.02821 2.02176 A22 2.20320 0.00442 -0.00002 0.04145 0.04113 2.24433 A23 2.08077 -0.00196 -0.00005 -0.00889 -0.00925 2.07153 A24 1.99818 -0.00244 0.00007 -0.03062 -0.03085 1.96733 D1 -0.06642 0.00031 0.00010 0.01460 0.01483 -0.05158 D2 3.12679 -0.00006 0.00006 -0.03307 -0.03313 3.09365 D3 3.09925 0.00017 0.00005 0.02025 0.02042 3.11967 D4 0.00927 -0.00020 0.00001 -0.02743 -0.02755 -0.01828 D5 1.15191 0.00055 -0.00013 -0.00940 -0.00933 1.14259 D6 -3.10108 -0.00131 -0.00008 -0.04603 -0.04591 3.13619 D7 -0.92199 -0.00038 -0.00012 -0.03996 -0.04017 -0.96216 D8 -0.87837 0.00246 -0.00018 0.02767 0.02769 -0.85068 D9 1.15182 0.00060 -0.00013 -0.00896 -0.00890 1.14292 D10 -2.95228 0.00153 -0.00017 -0.00289 -0.00316 -2.95543 D11 -2.95194 0.00148 -0.00017 -0.00330 -0.00356 -2.95550 D12 -0.92175 -0.00038 -0.00012 -0.03993 -0.04015 -0.96190 D13 1.25735 0.00055 -0.00015 -0.03386 -0.03441 1.22294 D14 0.02948 0.00082 -0.00001 -0.08950 -0.08939 -0.05991 D15 3.12158 0.00117 0.00003 -0.04333 -0.04336 3.07822 D16 2.21651 0.00024 -0.00010 -0.09181 -0.09179 2.12473 D17 -0.97457 0.00060 -0.00007 -0.04565 -0.04576 -1.02033 D18 -2.04774 -0.00123 -0.00004 -0.12378 -0.12381 -2.17154 D19 1.04436 -0.00087 -0.00001 -0.07761 -0.07778 0.96658 D20 0.04396 0.00078 0.00000 -0.09772 -0.09761 -0.05365 D21 3.13530 0.00114 0.00003 -0.05150 -0.05153 3.08377 D22 -2.03327 -0.00128 -0.00004 -0.13214 -0.13215 -2.16543 D23 1.05806 -0.00092 0.00000 -0.08592 -0.08608 0.97199 D24 2.23057 0.00021 -0.00010 -0.10006 -0.10003 2.13054 D25 -0.96127 0.00057 -0.00006 -0.05384 -0.05395 -1.01523 D26 -0.06757 0.00031 0.00010 0.01504 0.01527 -0.05229 D27 3.09831 0.00018 0.00005 0.02043 0.02061 3.11892 D28 3.12641 -0.00006 0.00006 -0.03265 -0.03272 3.09369 D29 0.00911 -0.00019 0.00001 -0.02726 -0.02738 -0.01828 Item Value Threshold Converged? Maximum Force 0.004980 0.000450 NO RMS Force 0.001776 0.000300 NO Maximum Displacement 0.353206 0.001800 NO RMS Displacement 0.120260 0.001200 NO Predicted change in Energy=-9.275843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.257703 -1.381245 -7.427847 2 1 0 -2.215999 -2.379306 -7.040963 3 1 0 -2.595575 -1.286143 -8.443151 4 6 0 -1.419104 -0.271571 -5.297048 5 6 0 -1.412891 -1.575971 -4.476364 6 1 0 -0.424545 0.169522 -5.269602 7 1 0 -2.071999 0.435536 -4.782263 8 1 0 -1.230660 -1.306199 -3.434542 9 1 0 -2.408927 -2.013858 -4.499497 10 6 0 -0.396282 -2.639759 -4.833553 11 6 0 0.477796 -2.638572 -5.806820 12 1 0 -0.431178 -3.489004 -4.170094 13 1 0 0.542701 -1.850972 -6.530096 14 1 0 1.163109 -3.454917 -5.940791 15 6 0 -1.893230 -0.334062 -6.733701 16 1 0 -1.920884 0.635042 -7.205643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071235 0.000000 3 H 1.074264 1.818025 0.000000 4 C 2.544588 2.849355 3.508761 0.000000 5 C 3.076179 2.804906 4.149475 1.541110 0.000000 6 H 3.228524 3.583789 4.111416 1.088331 2.157034 7 H 3.214700 3.611896 4.079266 1.091456 2.138727 8 H 4.123946 3.889565 5.191296 2.138900 1.091502 9 H 2.999717 2.574844 4.014575 2.156711 1.088287 10 C 3.432070 2.872606 4.438284 2.620936 1.514174 11 C 3.419291 2.974367 4.269064 3.075840 2.544392 12 H 4.288565 3.557935 5.272213 3.549351 2.171925 13 H 2.978063 2.854916 3.718546 2.804210 2.849172 14 H 4.267717 3.712909 5.009301 4.149208 3.508670 15 C 1.308156 2.093231 2.078934 1.514157 2.620808 16 H 2.056267 3.033234 2.382768 2.171742 3.549028 6 7 8 9 10 6 H 0.000000 7 H 1.738496 0.000000 8 H 2.488979 2.357508 0.000000 9 H 3.049259 2.488575 1.738742 0.000000 10 C 2.843061 3.502584 2.105183 2.134030 0.000000 11 C 2.998035 4.123264 3.212746 3.229943 1.308153 12 H 3.820179 4.297563 2.438204 2.489187 1.078245 13 H 2.570370 3.888405 3.608883 3.586359 2.093354 14 H 4.013440 5.190736 4.077793 4.112594 2.078981 15 C 2.134061 2.105315 3.502642 2.842416 3.341804 16 H 2.490782 2.436270 4.297212 3.818126 4.321521 11 12 13 14 15 11 C 0.000000 12 H 2.056293 0.000000 13 H 1.071286 3.033348 0.000000 14 H 1.074254 2.382915 1.817919 0.000000 15 C 3.433896 4.320109 2.876844 4.439556 0.000000 16 H 4.292658 5.333061 3.564531 5.276233 1.078265 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.621443 -1.051381 -0.539404 2 1 0 0.791336 -1.258083 -1.184184 3 1 0 2.435120 -1.751351 -0.584288 4 6 0 0.615235 1.059333 0.464269 5 6 0 -0.614764 1.059686 -0.464237 6 1 0 0.278440 1.061416 1.499174 7 1 0 1.134833 2.008124 0.319045 8 1 0 -1.135049 2.007956 -0.317727 9 1 0 -0.277574 1.063159 -1.498964 10 6 0 -1.646346 -0.033909 -0.283649 11 6 0 -1.622747 -1.049309 0.540771 12 1 0 -2.495396 0.081965 -0.938095 13 1 0 -0.794981 -1.253458 1.189446 14 1 0 -2.435880 -1.749960 0.584663 15 6 0 1.647248 -0.033543 0.281944 16 1 0 2.498741 0.084971 0.932767 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1929583 2.6602344 2.1137582 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 223.4027181407 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) = -231.686471926 A.U. after 12 cycles Convg = 0.3657D-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 -0.002823970 -0.009413324 -0.005119143 2 1 -0.001023010 -0.000275047 0.001675157 3 1 0.000274604 0.000440039 0.000256011 4 6 0.001929740 0.000899830 0.001982532 5 6 -0.002688767 0.000728773 0.000663532 6 1 -0.000356729 -0.000650382 -0.001126016 7 1 0.001822041 -0.001608382 -0.000467833 8 1 -0.001036757 -0.000106751 -0.002275508 9 1 0.000928527 -0.000564612 -0.000768611 10 6 -0.008215857 -0.002077841 0.008076116 11 6 0.007021589 0.000827714 -0.008579335 12 1 0.001320540 0.000479502 0.000229423 13 1 0.000259873 0.001796913 0.000793991 14 1 -0.000462717 -0.000077593 0.000348439 15 6 0.004413140 0.009991285 0.004378047 16 1 -0.001362248 -0.000390123 -0.000066803 ------------------------------------------------------------------- Cartesian Forces: Max 0.009991285 RMS 0.003437261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010091511 RMS 0.002438464 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 1 2 4 3 DE= 5.48D-04 DEPred=-9.28D-04 R=-5.91D-01 Trust test=-5.91D-01 RLast= 3.45D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00237 0.00591 0.01274 0.01822 Eigenvalues --- 0.02681 0.02682 0.02684 0.02776 0.03345 Eigenvalues --- 0.04841 0.05184 0.05322 0.10121 0.10159 Eigenvalues --- 0.13365 0.13761 0.14538 0.16000 0.16000 Eigenvalues --- 0.16000 0.16069 0.16098 0.21528 0.22000 Eigenvalues --- 0.22027 0.25858 0.28518 0.28523 0.36534 Eigenvalues --- 0.37080 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37349 0.53930 Eigenvalues --- 0.54745 0.79667 RFO step: Lambda=-1.27656317D-03 EMin= 2.17257773D-03 Quartic linear search produced a step of -0.63601. Iteration 1 RMS(Cart)= 0.13704092 RMS(Int)= 0.00636167 Iteration 2 RMS(Cart)= 0.01001703 RMS(Int)= 0.00026384 Iteration 3 RMS(Cart)= 0.00003368 RMS(Int)= 0.00026257 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02434 0.00082 -0.00023 0.00387 0.00364 2.02798 R2 2.03007 -0.00029 -0.00145 0.00078 -0.00068 2.02939 R3 2.47206 0.01009 0.00716 0.01865 0.02581 2.49786 R4 2.91228 -0.00167 0.00094 -0.01258 -0.01163 2.90064 R5 2.05665 -0.00062 -0.00437 -0.00050 -0.00487 2.05178 R6 2.06255 -0.00235 -0.00729 0.00382 -0.00346 2.05909 R7 2.86134 -0.00092 0.00638 -0.01293 -0.00655 2.85480 R8 2.06264 -0.00237 -0.00729 0.00379 -0.00351 2.05913 R9 2.05656 -0.00061 -0.00435 -0.00051 -0.00486 2.05170 R10 2.86137 -0.00092 0.00667 -0.01352 -0.00685 2.85452 R11 2.47205 0.01009 0.00723 0.01847 0.02570 2.49775 R12 2.03759 -0.00028 -0.00316 0.00333 0.00018 2.03776 R13 2.02444 0.00080 -0.00033 0.00397 0.00363 2.02807 R14 2.03005 -0.00028 -0.00146 0.00082 -0.00064 2.02940 R15 2.03763 -0.00029 -0.00312 0.00322 0.00010 2.03773 A1 2.02201 0.00100 0.01796 -0.02226 -0.00433 2.01768 A2 2.14520 -0.00100 -0.00980 0.00475 -0.00509 2.14011 A3 2.11562 0.00002 -0.00808 0.01781 0.00970 2.12532 A4 1.90279 0.00157 0.01446 -0.01850 -0.00452 1.89827 A5 1.87506 0.00145 -0.00348 0.02431 0.02153 1.89659 A6 2.06190 -0.00538 -0.02807 -0.00919 -0.03724 2.02466 A7 1.84646 -0.00047 0.01527 -0.02342 -0.00808 1.83838 A8 1.90372 0.00186 0.00436 -0.00488 -0.00126 1.90245 A9 1.86182 0.00138 0.00073 0.03127 0.03268 1.89450 A10 1.87525 0.00144 -0.00382 0.02503 0.02189 1.89714 A11 1.90239 0.00160 0.01439 -0.01824 -0.00433 1.89806 A12 2.06205 -0.00542 -0.02784 -0.00949 -0.03730 2.02475 A13 1.84683 -0.00050 0.01524 -0.02351 -0.00821 1.83862 A14 1.86158 0.00141 0.00102 0.03049 0.03219 1.89378 A15 1.90370 0.00186 0.00428 -0.00470 -0.00116 1.90254 A16 2.24398 -0.00488 -0.02618 -0.00304 -0.02907 2.21491 A17 1.96759 0.00311 0.01982 -0.00060 0.01937 1.98696 A18 2.07160 0.00177 0.00569 0.00380 0.00964 2.08125 A19 2.14535 -0.00102 -0.00986 0.00496 -0.00494 2.14041 A20 2.11572 0.00002 -0.00801 0.01749 0.00945 2.12517 A21 2.02176 0.00103 0.01794 -0.02215 -0.00424 2.01753 A22 2.24433 -0.00492 -0.02616 -0.00393 -0.02993 2.21440 A23 2.07153 0.00177 0.00588 0.00365 0.00969 2.08122 A24 1.96733 0.00314 0.01962 0.00040 0.02018 1.98751 D1 -0.05158 0.00080 -0.00943 0.03680 0.02728 -0.02430 D2 3.09365 0.00174 0.02107 -0.01073 0.01043 3.10408 D3 3.11967 -0.00034 -0.01298 0.02460 0.01153 3.13120 D4 -0.01828 0.00059 0.01752 -0.02294 -0.00533 -0.02361 D5 1.14259 0.00079 0.00593 0.14594 0.15158 1.29417 D6 3.13619 0.00176 0.02920 0.12232 0.15115 -2.99584 D7 -0.96216 0.00145 0.02555 0.09186 0.11750 -0.84466 D8 -0.85068 -0.00019 -0.01761 0.16994 0.15214 -0.69854 D9 1.14292 0.00078 0.00566 0.14633 0.15171 1.29463 D10 -2.95543 0.00047 0.00201 0.11586 0.11806 -2.83737 D11 -2.95550 0.00048 0.00227 0.11521 0.11766 -2.83784 D12 -0.96190 0.00145 0.02553 0.09160 0.11723 -0.84467 D13 1.22294 0.00114 0.02188 0.06113 0.08358 1.30652 D14 -0.05991 0.00089 0.05685 0.01123 0.06782 0.00791 D15 3.07822 0.00001 0.02758 0.05644 0.08389 -3.12108 D16 2.12473 0.00043 0.05838 -0.02618 0.03217 2.15690 D17 -1.02033 -0.00045 0.02910 0.01903 0.04824 -0.97209 D18 -2.17154 0.00148 0.07874 -0.03978 0.03906 -2.13249 D19 0.96658 0.00059 0.04947 0.00544 0.05512 1.02171 D20 -0.05365 0.00086 0.06208 0.00089 0.06272 0.00907 D21 3.08377 -0.00002 0.03278 0.04656 0.07921 -3.12021 D22 -2.16543 0.00146 0.08405 -0.05024 0.03390 -2.13153 D23 0.97199 0.00059 0.05475 -0.00457 0.05039 1.02237 D24 2.13054 0.00042 0.06362 -0.03623 0.02737 2.15791 D25 -1.01523 -0.00045 0.03431 0.00944 0.04386 -0.97137 D26 -0.05229 0.00080 -0.00971 0.03783 0.02802 -0.02427 D27 3.11892 -0.00033 -0.01311 0.02531 0.01211 3.13103 D28 3.09369 0.00173 0.02081 -0.01018 0.01072 3.10441 D29 -0.01828 0.00059 0.01742 -0.02269 -0.00519 -0.02346 Item Value Threshold Converged? Maximum Force 0.010092 0.000450 NO RMS Force 0.002438 0.000300 NO Maximum Displacement 0.428470 0.001800 NO RMS Displacement 0.138011 0.001200 NO Predicted change in Energy=-9.842944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364788 -1.409399 -7.358679 2 1 0 -2.442735 -2.371281 -6.889226 3 1 0 -2.705202 -1.360553 -8.376031 4 6 0 -1.371274 -0.287226 -5.314278 5 6 0 -1.444045 -1.596006 -4.515605 6 1 0 -0.344251 0.065032 -5.314650 7 1 0 -1.937863 0.477254 -4.783407 8 1 0 -1.360257 -1.362821 -3.454504 9 1 0 -2.433803 -2.025102 -4.638197 10 6 0 -0.408803 -2.640681 -4.860110 11 6 0 0.550245 -2.539857 -5.764043 12 1 0 -0.504818 -3.553046 -4.293380 13 1 0 0.674701 -1.670853 -6.381393 14 1 0 1.251379 -3.335037 -5.935484 15 6 0 -1.869563 -0.352102 -6.738951 16 1 0 -1.784295 0.580200 -7.274036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073163 0.000000 3 H 1.073905 1.816879 0.000000 4 C 2.534939 2.823433 3.507951 0.000000 5 C 2.994271 2.689333 4.068027 1.534953 0.000000 6 H 3.230258 3.580300 4.120490 1.085754 2.146408 7 H 3.220830 3.578201 4.107711 1.089622 2.148018 8 H 4.031604 3.739795 5.101990 2.148438 1.089647 9 H 2.790138 2.277509 3.806137 2.146221 1.085713 10 C 3.403642 2.885614 4.390202 2.582899 1.510548 11 C 3.509731 3.201934 4.337184 2.994807 2.535083 12 H 4.177412 3.448262 5.129986 3.529668 2.182095 13 H 3.203426 3.235259 3.936827 2.690570 2.824155 14 H 4.337076 3.935089 5.050682 4.068581 3.507933 15 C 1.321812 2.104328 2.096497 1.510693 2.582950 16 H 2.074281 3.048420 2.414329 2.182583 3.529956 6 7 8 9 10 6 H 0.000000 7 H 1.729666 0.000000 8 H 2.555616 2.342111 0.000000 9 H 3.031910 2.555157 1.729811 0.000000 10 C 2.744386 3.473532 2.124599 2.128100 0.000000 11 C 2.790614 4.031784 3.220156 3.230642 1.321754 12 H 3.762880 4.305469 2.496513 2.484854 1.078338 13 H 2.278047 3.740777 3.578075 3.581483 2.104483 14 H 3.806827 5.102166 4.106768 4.120613 2.096369 15 C 2.128194 2.125240 3.473980 2.744169 3.301735 16 H 2.485623 2.497482 4.306270 3.762593 4.253598 11 12 13 14 15 11 C 0.000000 12 H 2.074261 0.000000 13 H 1.073209 3.048559 0.000000 14 H 1.073914 2.414179 1.816838 0.000000 15 C 3.404730 4.253162 2.887945 4.391325 0.000000 16 H 4.179105 5.254056 3.451190 5.131873 1.078320 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.654031 -0.985527 -0.584940 2 1 0 0.899750 -1.075897 -1.342947 3 1 0 2.445222 -1.710349 -0.628779 4 6 0 0.567179 1.021919 0.517252 5 6 0 -0.566650 1.021878 -0.517404 6 1 0 0.134016 0.947130 1.510045 7 1 0 1.062781 1.991967 0.491488 8 1 0 -1.062902 1.991626 -0.491852 9 1 0 -0.133294 0.946958 -1.510058 10 6 0 -1.612138 -0.056143 -0.354370 11 6 0 -1.654875 -0.984750 0.585256 12 1 0 -2.380022 -0.036718 -1.111198 13 1 0 -0.901665 -1.075102 1.344394 14 1 0 -2.446458 -1.709190 0.628539 15 6 0 1.612664 -0.056309 0.354224 16 1 0 2.381305 -0.036834 1.110257 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2584878 2.6200325 2.2001246 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 224.1293458628 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) = -231.687216774 A.U. after 12 cycles Convg = 0.4976D-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 0.001426522 0.004902086 0.003487119 2 1 0.000264235 0.001225481 0.000181757 3 1 0.000728737 0.001504301 0.000197383 4 6 0.003108148 0.002237457 0.003308370 5 6 -0.004573619 0.000957810 0.001728354 6 1 0.000713515 0.000935668 -0.000768932 7 1 -0.001104805 -0.001723969 -0.001718966 8 1 0.002050072 -0.000275227 -0.001628351 9 1 -0.000567665 -0.001293500 0.000255741 10 6 0.005201773 -0.002370031 -0.005673551 11 6 -0.003867743 0.000295160 0.004699887 12 1 0.001932806 0.000910995 -0.000076718 13 1 -0.000658431 -0.000502368 0.001010565 14 1 -0.001104074 -0.000722603 0.001039326 15 6 -0.001666497 -0.005112975 -0.006036628 16 1 -0.001882972 -0.000968284 -0.000005356 ------------------------------------------------------------------- Cartesian Forces: Max 0.006036628 RMS 0.002467100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008823774 RMS 0.001971600 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 3 5 DE= -1.97D-04 DEPred=-9.84D-04 R= 2.00D-01 Trust test= 2.00D-01 RLast= 4.21D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.01063 0.01271 0.01746 Eigenvalues --- 0.02681 0.02682 0.02687 0.02728 0.03538 Eigenvalues --- 0.05033 0.05198 0.05274 0.09800 0.09958 Eigenvalues --- 0.13162 0.14215 0.14929 0.15999 0.16000 Eigenvalues --- 0.16000 0.16028 0.16101 0.21492 0.21963 Eigenvalues --- 0.22000 0.25959 0.28519 0.28645 0.36539 Eigenvalues --- 0.37062 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37520 0.53930 Eigenvalues --- 0.59969 0.86236 RFO step: Lambda=-3.17224248D-04 EMin= 2.30836769D-03 Quartic linear search produced a step of -0.44318. Iteration 1 RMS(Cart)= 0.04907688 RMS(Int)= 0.00111132 Iteration 2 RMS(Cart)= 0.00130020 RMS(Int)= 0.00009459 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00009458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02798 -0.00104 -0.00177 -0.00043 -0.00221 2.02578 R2 2.02939 -0.00035 -0.00071 0.00014 -0.00057 2.02881 R3 2.49786 -0.00882 -0.00645 -0.00394 -0.01039 2.48747 R4 2.90064 0.00334 0.00581 0.00221 0.00803 2.90867 R5 2.05178 0.00098 -0.00089 0.00214 0.00126 2.05304 R6 2.05909 -0.00147 -0.00354 0.00062 -0.00292 2.05617 R7 2.85480 0.00236 0.00735 -0.00032 0.00703 2.86182 R8 2.05913 -0.00149 -0.00353 0.00060 -0.00293 2.05621 R9 2.05170 0.00100 -0.00088 0.00216 0.00129 2.05299 R10 2.85452 0.00246 0.00768 -0.00038 0.00730 2.86183 R11 2.49775 -0.00877 -0.00635 -0.00396 -0.01031 2.48745 R12 2.03776 -0.00098 -0.00228 0.00036 -0.00192 2.03584 R13 2.02807 -0.00106 -0.00184 -0.00041 -0.00225 2.02582 R14 2.02940 -0.00035 -0.00073 0.00014 -0.00059 2.02882 R15 2.03773 -0.00098 -0.00222 0.00033 -0.00189 2.03584 A1 2.01768 0.00159 0.01444 -0.00422 0.01022 2.02790 A2 2.14011 0.00013 -0.00458 0.00342 -0.00115 2.13897 A3 2.12532 -0.00172 -0.00993 0.00083 -0.00909 2.11623 A4 1.89827 0.00037 0.01208 -0.00122 0.01077 1.90904 A5 1.89659 -0.00125 -0.01197 -0.00051 -0.01218 1.88441 A6 2.02466 0.00321 -0.00306 0.01108 0.00818 2.03284 A7 1.83838 0.00088 0.01422 -0.00367 0.01046 1.84884 A8 1.90245 -0.00137 0.00360 -0.00147 0.00201 1.90446 A9 1.89450 -0.00203 -0.01398 -0.00558 -0.01925 1.87525 A10 1.89714 -0.00133 -0.01237 -0.00058 -0.01266 1.88448 A11 1.89806 0.00041 0.01195 -0.00103 0.01083 1.90889 A12 2.02475 0.00319 -0.00287 0.01092 0.00820 2.03295 A13 1.83862 0.00087 0.01425 -0.00380 0.01035 1.84897 A14 1.89378 -0.00194 -0.01356 -0.00546 -0.01871 1.87507 A15 1.90254 -0.00139 0.00349 -0.00142 0.00196 1.90450 A16 2.21491 0.00143 -0.00536 0.00860 0.00330 2.21822 A17 1.98696 0.00052 0.00523 -0.00327 0.00202 1.98898 A18 2.08125 -0.00194 -0.00031 -0.00525 -0.00550 2.07575 A19 2.14041 0.00008 -0.00468 0.00333 -0.00135 2.13906 A20 2.12517 -0.00169 -0.00977 0.00084 -0.00893 2.11625 A21 2.01753 0.00161 0.01438 -0.00413 0.01025 2.02778 A22 2.21440 0.00153 -0.00496 0.00868 0.00377 2.21817 A23 2.08122 -0.00194 -0.00020 -0.00532 -0.00546 2.07576 A24 1.98751 0.00042 0.00473 -0.00327 0.00152 1.98903 D1 -0.02430 -0.00034 -0.01866 0.00140 -0.01727 -0.04157 D2 3.10408 0.00050 0.01006 0.01051 0.02057 3.12466 D3 3.13120 -0.00021 -0.01416 -0.00158 -0.01573 3.11546 D4 -0.02361 0.00064 0.01457 0.00753 0.02211 -0.00150 D5 1.29417 -0.00075 -0.06305 0.01375 -0.04938 1.24480 D6 -2.99584 -0.00021 -0.04664 0.00843 -0.03823 -3.03407 D7 -0.84466 0.00059 -0.03427 0.01363 -0.02057 -0.86523 D8 -0.69854 -0.00133 -0.07970 0.01897 -0.06086 -0.75941 D9 1.29463 -0.00079 -0.06329 0.01365 -0.04972 1.24491 D10 -2.83737 0.00001 -0.05092 0.01886 -0.03206 -2.86943 D11 -2.83784 0.00005 -0.05057 0.01885 -0.03171 -2.86955 D12 -0.84467 0.00059 -0.03416 0.01353 -0.02056 -0.86523 D13 1.30652 0.00140 -0.02179 0.01874 -0.00290 1.30361 D14 0.00791 -0.00063 0.00956 -0.04589 -0.03641 -0.02850 D15 -3.12108 -0.00142 -0.01796 -0.05457 -0.07261 3.08950 D16 2.15690 0.00109 0.02642 -0.04062 -0.01422 2.14268 D17 -0.97209 0.00030 -0.00110 -0.04930 -0.05041 -1.02250 D18 -2.13249 0.00035 0.03756 -0.04867 -0.01101 -2.14350 D19 1.02171 -0.00044 0.01004 -0.05734 -0.04721 0.97450 D20 0.00907 -0.00066 0.01546 -0.05202 -0.03663 -0.02756 D21 -3.12021 -0.00145 -0.01227 -0.06048 -0.07282 3.09015 D22 -2.13153 0.00037 0.04355 -0.05468 -0.01104 -2.14258 D23 1.02237 -0.00042 0.01582 -0.06314 -0.04723 0.97514 D24 2.15791 0.00109 0.03220 -0.04657 -0.01438 2.14353 D25 -0.97137 0.00030 0.00447 -0.05503 -0.05057 -1.02194 D26 -0.02427 -0.00035 -0.01919 0.00160 -0.01759 -0.04186 D27 3.13103 -0.00021 -0.01450 -0.00137 -0.01588 3.11516 D28 3.10441 0.00049 0.00975 0.01050 0.02025 3.12466 D29 -0.02346 0.00063 0.01443 0.00752 0.02196 -0.00150 Item Value Threshold Converged? Maximum Force 0.008824 0.000450 NO RMS Force 0.001972 0.000300 NO Maximum Displacement 0.158163 0.001800 NO RMS Displacement 0.048867 0.001200 NO Predicted change in Energy=-4.855393D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329325 -1.395764 -7.381969 2 1 0 -2.359039 -2.371265 -6.938475 3 1 0 -2.682242 -1.324130 -8.393373 4 6 0 -1.375266 -0.283466 -5.312393 5 6 0 -1.442235 -1.595245 -4.509964 6 1 0 -0.355739 0.091799 -5.305363 7 1 0 -1.971208 0.461183 -4.788690 8 1 0 -1.325074 -1.350597 -3.456219 9 1 0 -2.434349 -2.027051 -4.607457 10 6 0 -0.407604 -2.647839 -4.849126 11 6 0 0.525092 -2.574925 -5.775089 12 1 0 -0.459808 -3.528049 -4.230154 13 1 0 0.620591 -1.733782 -6.432795 14 1 0 1.229273 -3.372203 -5.920355 15 6 0 -1.873079 -0.340136 -6.741523 16 1 0 -1.855358 0.609989 -7.249030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071994 0.000000 3 H 1.073601 1.821450 0.000000 4 C 2.535858 2.823270 3.504797 0.000000 5 C 3.012496 2.709318 4.085582 1.539201 0.000000 6 H 3.228029 3.570286 4.117435 1.086420 2.158529 7 H 3.209609 3.576974 4.084929 1.088078 2.141587 8 H 4.052415 3.773189 5.120361 2.141651 1.088098 9 H 2.847362 2.357499 3.858589 2.158397 1.086394 10 C 3.417015 2.872276 4.414506 2.596390 1.514413 11 C 3.481405 3.116594 4.325146 3.012678 2.535881 12 H 4.239772 3.504316 5.208537 3.540709 2.186135 13 H 3.117241 3.088736 3.862691 2.709642 2.823424 14 H 4.325072 3.861920 5.060669 4.085772 3.504816 15 C 1.316314 2.097721 2.086048 1.514411 2.596302 16 H 2.065275 3.039410 2.394592 2.186164 3.540651 6 7 8 9 10 6 H 0.000000 7 H 1.735839 0.000000 8 H 2.537607 2.339982 0.000000 9 H 3.049133 2.537449 1.735923 0.000000 10 C 2.777851 3.480593 2.113002 2.133419 0.000000 11 C 2.847441 4.052462 3.209245 3.228285 1.316300 12 H 3.777592 4.302355 2.467581 2.508817 1.077321 13 H 2.357343 3.773377 3.576653 3.570788 2.097783 14 H 3.858728 5.120409 4.084549 4.117677 2.086049 15 C 2.133411 2.113125 3.480599 2.777579 3.324798 16 H 2.509027 2.467556 4.302385 3.777184 4.297554 11 12 13 14 15 11 C 0.000000 12 H 2.065260 0.000000 13 H 1.072016 3.039454 0.000000 14 H 1.073604 2.394591 1.821404 0.000000 15 C 3.417529 4.297336 2.873317 4.415013 0.000000 16 H 4.240604 5.308910 3.505685 5.209432 1.077318 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.643504 -1.003805 -0.572777 2 1 0 0.854001 -1.134529 -1.286056 3 1 0 2.451436 -1.708834 -0.625711 4 6 0 0.579138 1.028897 0.506955 5 6 0 -0.578868 1.028895 -0.507028 6 1 0 0.176194 0.973804 1.514381 7 1 0 1.084346 1.990216 0.439532 8 1 0 -1.084235 1.990148 -0.439542 9 1 0 -0.175775 0.973844 -1.514370 10 6 0 -1.628575 -0.048765 -0.333218 11 6 0 -1.643941 -1.003289 0.573035 12 1 0 -2.445249 0.019121 -1.032543 13 1 0 -0.854888 -1.133844 1.286877 14 1 0 -2.452011 -1.708165 0.625920 15 6 0 1.628795 -0.048784 0.332981 16 1 0 2.445857 0.019349 1.031824 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2649914 2.6236943 2.1723189 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 223.9155256861 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) = -231.687695579 A.U. after 11 cycles Convg = 0.2862D-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 -0.000145653 0.000394289 0.000319267 2 1 0.000066103 0.000118565 0.000036060 3 1 0.000147391 0.000186137 -0.000018942 4 6 0.000392054 0.000168987 0.000272890 5 6 -0.000471568 0.000054193 0.000082996 6 1 0.000263393 -0.000092546 -0.000016088 7 1 -0.000037441 -0.000247873 -0.000285223 8 1 0.000192475 -0.000108708 -0.000304539 9 1 -0.000212057 -0.000049948 -0.000177820 10 6 0.000929660 0.000091303 0.000029387 11 6 -0.000085504 0.000127226 0.000471110 12 1 0.000026179 0.000006850 -0.000219474 13 1 -0.000113578 -0.000044592 0.000101860 14 1 -0.000175202 -0.000147092 0.000091710 15 6 -0.000841554 -0.000263779 -0.000303098 16 1 0.000065303 -0.000193010 -0.000080096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929660 RMS 0.000268425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000747742 RMS 0.000239420 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 5 6 DE= -4.79D-04 DEPred=-4.86D-04 R= 9.86D-01 SS= 1.41D+00 RLast= 2.05D-01 DXNew= 4.2426D-01 6.1360D-01 Trust test= 9.86D-01 RLast= 2.05D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00237 0.01217 0.01267 0.01873 Eigenvalues --- 0.02676 0.02681 0.02682 0.02821 0.03507 Eigenvalues --- 0.05115 0.05204 0.05405 0.09863 0.10035 Eigenvalues --- 0.13200 0.14647 0.14846 0.15998 0.16000 Eigenvalues --- 0.16000 0.16080 0.16152 0.21517 0.21997 Eigenvalues --- 0.22001 0.25864 0.28519 0.28701 0.36560 Eigenvalues --- 0.37083 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37251 0.37413 0.53930 Eigenvalues --- 0.59331 0.80023 RFO step: Lambda=-3.57256141D-05 EMin= 2.25533152D-03 Quartic linear search produced a step of -0.01187. Iteration 1 RMS(Cart)= 0.00840794 RMS(Int)= 0.00003263 Iteration 2 RMS(Cart)= 0.00008101 RMS(Int)= 0.00000386 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02578 -0.00009 0.00003 -0.00008 -0.00005 2.02572 R2 2.02881 -0.00002 0.00001 -0.00013 -0.00012 2.02869 R3 2.48747 -0.00075 0.00012 -0.00146 -0.00134 2.48613 R4 2.90867 0.00010 -0.00010 0.00000 -0.00010 2.90857 R5 2.05304 0.00022 -0.00001 0.00049 0.00048 2.05352 R6 2.05617 -0.00029 0.00003 -0.00102 -0.00099 2.05518 R7 2.86182 0.00027 -0.00008 0.00042 0.00033 2.86215 R8 2.05621 -0.00030 0.00003 -0.00106 -0.00102 2.05519 R9 2.05299 0.00023 -0.00002 0.00054 0.00052 2.05351 R10 2.86183 0.00027 -0.00009 0.00043 0.00035 2.86217 R11 2.48745 -0.00074 0.00012 -0.00144 -0.00132 2.48613 R12 2.03584 -0.00013 0.00002 -0.00047 -0.00045 2.03539 R13 2.02582 -0.00011 0.00003 -0.00013 -0.00010 2.02572 R14 2.02882 -0.00002 0.00001 -0.00013 -0.00012 2.02869 R15 2.03584 -0.00013 0.00002 -0.00047 -0.00045 2.03539 A1 2.02790 0.00021 -0.00012 0.00165 0.00152 2.02942 A2 2.13897 0.00001 0.00001 -0.00050 -0.00049 2.13848 A3 2.11623 -0.00022 0.00011 -0.00124 -0.00113 2.11509 A4 1.90904 -0.00028 -0.00013 0.00075 0.00062 1.90966 A5 1.88441 0.00005 0.00014 -0.00003 0.00011 1.88452 A6 2.03284 0.00036 -0.00010 -0.00193 -0.00203 2.03081 A7 1.84884 0.00015 -0.00012 0.00240 0.00227 1.85111 A8 1.90446 0.00019 -0.00002 0.00169 0.00167 1.90613 A9 1.87525 -0.00049 0.00023 -0.00253 -0.00230 1.87295 A10 1.88448 0.00004 0.00015 -0.00011 0.00004 1.88452 A11 1.90889 -0.00026 -0.00013 0.00088 0.00075 1.90964 A12 2.03295 0.00033 -0.00010 -0.00200 -0.00210 2.03085 A13 1.84897 0.00014 -0.00012 0.00224 0.00212 1.85109 A14 1.87507 -0.00046 0.00022 -0.00236 -0.00214 1.87293 A15 1.90450 0.00019 -0.00002 0.00167 0.00165 1.90615 A16 2.21822 0.00023 -0.00004 -0.00110 -0.00115 2.21707 A17 1.98898 0.00001 -0.00002 0.00198 0.00194 1.99093 A18 2.07575 -0.00025 0.00007 -0.00070 -0.00065 2.07510 A19 2.13906 -0.00001 0.00002 -0.00058 -0.00057 2.13850 A20 2.11625 -0.00022 0.00011 -0.00125 -0.00115 2.11510 A21 2.02778 0.00023 -0.00012 0.00174 0.00161 2.02939 A22 2.21817 0.00025 -0.00004 -0.00112 -0.00117 2.21699 A23 2.07576 -0.00025 0.00006 -0.00069 -0.00063 2.07512 A24 1.98903 0.00001 -0.00002 0.00197 0.00195 1.99098 D1 -0.04157 -0.00002 0.00020 0.00175 0.00195 -0.03962 D2 3.12466 -0.00003 -0.00024 -0.00694 -0.00718 3.11747 D3 3.11546 0.00010 0.00019 0.00844 0.00863 3.12409 D4 -0.00150 0.00009 -0.00026 -0.00025 -0.00050 -0.00200 D5 1.24480 -0.00002 0.00059 0.01588 0.01646 1.26126 D6 -3.03407 0.00004 0.00045 0.01892 0.01938 -3.01469 D7 -0.86523 0.00033 0.00024 0.02039 0.02064 -0.84459 D8 -0.75941 -0.00008 0.00072 0.01267 0.01340 -0.74601 D9 1.24491 -0.00002 0.00059 0.01572 0.01631 1.26122 D10 -2.86943 0.00027 0.00038 0.01719 0.01757 -2.85186 D11 -2.86955 0.00028 0.00038 0.01731 0.01769 -2.85186 D12 -0.86523 0.00033 0.00024 0.02035 0.02060 -0.84463 D13 1.30361 0.00062 0.00003 0.02183 0.02186 1.32547 D14 -0.02850 0.00005 0.00043 -0.01327 -0.01284 -0.04134 D15 3.08950 0.00006 0.00086 -0.00498 -0.00411 3.08539 D16 2.14268 0.00011 0.00017 -0.01231 -0.01215 2.13054 D17 -1.02250 0.00011 0.00060 -0.00402 -0.00342 -1.02592 D18 -2.14350 0.00012 0.00013 -0.00998 -0.00985 -2.15335 D19 0.97450 0.00013 0.00056 -0.00169 -0.00113 0.97337 D20 -0.02756 0.00004 0.00043 -0.01407 -0.01363 -0.04119 D21 3.09015 0.00005 0.00086 -0.00539 -0.00452 3.08563 D22 -2.14258 0.00012 0.00013 -0.01076 -0.01064 -2.15321 D23 0.97514 0.00013 0.00056 -0.00209 -0.00153 0.97361 D24 2.14353 0.00010 0.00017 -0.01300 -0.01283 2.13070 D25 -1.02194 0.00011 0.00060 -0.00432 -0.00372 -1.02566 D26 -0.04186 -0.00001 0.00021 0.00217 0.00237 -0.03949 D27 3.11516 0.00010 0.00019 0.00882 0.00900 3.12416 D28 3.12466 -0.00003 -0.00024 -0.00692 -0.00716 3.11750 D29 -0.00150 0.00009 -0.00026 -0.00027 -0.00053 -0.00203 Item Value Threshold Converged? Maximum Force 0.000748 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.027888 0.001800 NO RMS Displacement 0.008420 0.001200 NO Predicted change in Energy=-1.800513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336702 -1.392462 -7.380078 2 1 0 -2.360823 -2.368844 -6.938259 3 1 0 -2.690331 -1.319409 -8.391063 4 6 0 -1.370719 -0.285250 -5.314782 5 6 0 -1.444795 -1.597667 -4.514124 6 1 0 -0.347818 0.081535 -5.313335 7 1 0 -1.959285 0.462658 -4.788470 8 1 0 -1.336402 -1.354143 -3.459739 9 1 0 -2.435310 -2.031311 -4.622214 10 6 0 -0.402871 -2.646305 -4.843901 11 6 0 0.529883 -2.572985 -5.768782 12 1 0 -0.454583 -3.526679 -4.225536 13 1 0 0.621039 -1.734389 -6.430258 14 1 0 1.234174 -3.370367 -5.912454 15 6 0 -1.879396 -0.337694 -6.740430 16 1 0 -1.861432 0.611831 -7.248547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071965 0.000000 3 H 1.073536 1.822232 0.000000 4 C 2.534658 2.820877 3.503478 0.000000 5 C 3.008538 2.703747 4.081597 1.539149 0.000000 6 H 3.224865 3.563275 4.113686 1.086674 2.159124 7 H 3.209415 3.577741 4.085200 1.087557 2.141239 8 H 4.046125 3.765522 5.113930 2.141237 1.087557 9 H 2.832608 2.341696 3.843964 2.159105 1.086669 10 C 3.426955 2.880433 4.424418 2.594810 1.514596 11 C 3.493884 3.124985 4.337924 3.008677 2.534712 12 H 4.248340 3.511865 5.217492 3.540145 2.187440 13 H 3.125269 3.090647 3.870676 2.703959 2.820981 14 H 4.337878 3.870313 5.074610 4.081744 3.503522 15 C 1.315604 2.096779 2.084698 1.514587 2.594773 16 H 2.064067 3.038107 2.392091 2.187464 3.540132 6 7 8 9 10 6 H 0.000000 7 H 1.737113 0.000000 8 H 2.544462 2.335439 0.000000 9 H 3.049490 2.544430 1.737096 0.000000 10 C 2.768485 3.477233 2.111176 2.134987 0.000000 11 C 2.832714 4.046245 3.209403 3.224965 1.315602 12 H 3.770135 4.300678 2.466569 2.513316 1.077083 13 H 2.341748 3.765707 3.577729 3.563489 2.096786 14 H 3.844122 5.114059 4.085196 4.113746 2.084703 15 C 2.134967 2.111183 3.477203 2.768432 3.332661 16 H 2.513421 2.466537 4.300671 3.770034 4.304087 11 12 13 14 15 11 C 0.000000 12 H 2.064052 0.000000 13 H 1.071963 3.038102 0.000000 14 H 1.073539 2.392076 1.822219 0.000000 15 C 3.427134 4.303999 2.880822 4.424587 0.000000 16 H 4.248664 5.314610 3.512407 5.217837 1.077081 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.650396 -0.999651 -0.572395 2 1 0 0.859768 -1.133573 -1.283790 3 1 0 2.459514 -1.703388 -0.622991 4 6 0 0.575306 1.023822 0.511224 5 6 0 -0.575150 1.023838 -0.511240 6 1 0 0.165851 0.958847 1.515706 7 1 0 1.076627 1.987147 0.452387 8 1 0 -1.076413 1.987196 -0.452431 9 1 0 -0.165677 0.958845 -1.515709 10 6 0 -1.632526 -0.045963 -0.333809 11 6 0 -1.650599 -0.999477 0.572443 12 1 0 -2.447443 0.021238 -1.034882 13 1 0 -0.860177 -1.133375 1.284067 14 1 0 -2.459772 -1.703166 0.622920 15 6 0 1.632584 -0.046062 0.333787 16 1 0 2.447663 0.021181 1.034664 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2895453 2.6110410 2.1700658 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 223.9165538693 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) = -231.687707277 A.U. after 9 cycles Convg = 0.3783D-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 0.000005555 -0.000260687 -0.000300084 2 1 -0.000183824 0.000055470 -0.000038119 3 1 -0.000160002 0.000022513 0.000027593 4 6 -0.000306546 0.000214379 0.000045331 5 6 0.000205735 0.000023170 0.000327820 6 1 -0.000111200 -0.000027414 -0.000023031 7 1 0.000047516 0.000073884 0.000073629 8 1 -0.000089690 0.000016084 0.000069244 9 1 0.000114326 0.000016908 0.000011514 10 6 -0.000383392 -0.000242849 -0.000215463 11 6 0.000189338 -0.000125191 -0.000324865 12 1 0.000046829 0.000075699 0.000162697 13 1 0.000157965 -0.000008522 0.000105347 14 1 0.000121249 0.000055107 0.000097028 15 6 0.000470521 0.000021280 -0.000119624 16 1 -0.000124381 0.000090168 0.000100985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470521 RMS 0.000167455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000479795 RMS 0.000188499 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 DE= -1.17D-05 DEPred=-1.80D-05 R= 6.50D-01 SS= 1.41D+00 RLast= 6.56D-02 DXNew= 7.1352D-01 1.9694D-01 Trust test= 6.50D-01 RLast= 6.56D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 1 0 0 Eigenvalues --- 0.00224 0.00237 0.01254 0.01265 0.01983 Eigenvalues --- 0.02681 0.02683 0.02760 0.03522 0.03556 Eigenvalues --- 0.05143 0.05209 0.05298 0.09841 0.10009 Eigenvalues --- 0.13186 0.14793 0.15008 0.15999 0.15999 Eigenvalues --- 0.16000 0.16041 0.16391 0.21595 0.21999 Eigenvalues --- 0.22002 0.25892 0.28519 0.28733 0.36553 Eigenvalues --- 0.37032 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.37506 0.53930 Eigenvalues --- 0.63806 0.70882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.03823380D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74167 0.25833 Iteration 1 RMS(Cart)= 0.00348333 RMS(Int)= 0.00000588 Iteration 2 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02572 -0.00006 0.00001 0.00002 0.00004 2.02576 R2 2.02869 0.00003 0.00003 0.00002 0.00005 2.02874 R3 2.48613 0.00042 0.00035 -0.00006 0.00028 2.48641 R4 2.90857 0.00027 0.00003 0.00019 0.00022 2.90879 R5 2.05352 -0.00011 -0.00012 0.00007 -0.00006 2.05346 R6 2.05518 0.00006 0.00025 -0.00021 0.00005 2.05523 R7 2.86215 0.00031 -0.00009 0.00027 0.00018 2.86234 R8 2.05519 0.00006 0.00026 -0.00022 0.00004 2.05523 R9 2.05351 -0.00011 -0.00013 0.00009 -0.00004 2.05346 R10 2.86217 0.00030 -0.00009 0.00025 0.00016 2.86233 R11 2.48613 0.00041 0.00034 -0.00006 0.00029 2.48641 R12 2.03539 0.00003 0.00012 -0.00007 0.00004 2.03543 R13 2.02572 -0.00006 0.00003 0.00000 0.00003 2.02574 R14 2.02869 0.00003 0.00003 0.00002 0.00005 2.02874 R15 2.03539 0.00003 0.00012 -0.00007 0.00004 2.03543 A1 2.02942 -0.00006 -0.00039 0.00014 -0.00026 2.02916 A2 2.13848 0.00011 0.00013 0.00025 0.00037 2.13885 A3 2.11509 -0.00004 0.00029 -0.00031 -0.00002 2.11507 A4 1.90966 -0.00018 -0.00016 -0.00040 -0.00056 1.90910 A5 1.88452 -0.00008 -0.00003 0.00064 0.00062 1.88514 A6 2.03081 0.00047 0.00052 -0.00047 0.00006 2.03087 A7 1.85111 0.00003 -0.00059 0.00041 -0.00017 1.85094 A8 1.90613 -0.00011 -0.00043 -0.00027 -0.00071 1.90542 A9 1.87295 -0.00017 0.00060 0.00020 0.00079 1.87374 A10 1.88452 -0.00008 -0.00001 0.00063 0.00062 1.88514 A11 1.90964 -0.00017 -0.00019 -0.00032 -0.00052 1.90912 A12 2.03085 0.00046 0.00054 -0.00052 0.00003 2.03087 A13 1.85109 0.00003 -0.00055 0.00035 -0.00019 1.85090 A14 1.87293 -0.00016 0.00055 0.00028 0.00084 1.87377 A15 1.90615 -0.00011 -0.00043 -0.00031 -0.00074 1.90541 A16 2.21707 0.00046 0.00030 0.00046 0.00076 2.21783 A17 1.99093 -0.00031 -0.00050 -0.00020 -0.00070 1.99023 A18 2.07510 -0.00016 0.00017 -0.00030 -0.00013 2.07497 A19 2.13850 0.00011 0.00015 0.00021 0.00035 2.13885 A20 2.11510 -0.00004 0.00030 -0.00033 -0.00004 2.11506 A21 2.02939 -0.00006 -0.00042 0.00019 -0.00023 2.02917 A22 2.21699 0.00048 0.00030 0.00047 0.00078 2.21777 A23 2.07512 -0.00017 0.00016 -0.00030 -0.00014 2.07498 A24 1.99098 -0.00032 -0.00050 -0.00020 -0.00071 1.99027 D1 -0.03962 0.00005 -0.00050 0.00045 -0.00005 -0.03967 D2 3.11747 0.00024 0.00186 0.00328 0.00514 3.12261 D3 3.12409 -0.00023 -0.00223 -0.00351 -0.00574 3.11835 D4 -0.00200 -0.00005 0.00013 -0.00068 -0.00055 -0.00255 D5 1.26126 0.00006 -0.00425 0.00698 0.00273 1.26399 D6 -3.01469 -0.00004 -0.00501 0.00757 0.00257 -3.01213 D7 -0.84459 0.00002 -0.00533 0.00648 0.00115 -0.84344 D8 -0.74601 0.00016 -0.00346 0.00635 0.00289 -0.74312 D9 1.26122 0.00006 -0.00421 0.00694 0.00273 1.26395 D10 -2.85186 0.00012 -0.00454 0.00585 0.00131 -2.85055 D11 -2.85186 0.00012 -0.00457 0.00592 0.00135 -2.85051 D12 -0.84463 0.00003 -0.00532 0.00651 0.00118 -0.84345 D13 1.32547 0.00008 -0.00565 0.00541 -0.00024 1.32524 D14 -0.04134 0.00016 0.00332 -0.00018 0.00313 -0.03820 D15 3.08539 -0.00002 0.00106 -0.00290 -0.00184 3.08355 D16 2.13054 0.00019 0.00314 -0.00131 0.00183 2.13237 D17 -1.02592 0.00001 0.00088 -0.00402 -0.00314 -1.02906 D18 -2.15335 0.00008 0.00255 -0.00086 0.00169 -2.15167 D19 0.97337 -0.00010 0.00029 -0.00357 -0.00328 0.97009 D20 -0.04119 0.00016 0.00352 -0.00037 0.00315 -0.03804 D21 3.08563 -0.00002 0.00117 -0.00309 -0.00192 3.08371 D22 -2.15321 0.00008 0.00275 -0.00106 0.00169 -2.15153 D23 0.97361 -0.00010 0.00039 -0.00378 -0.00339 0.97023 D24 2.13070 0.00019 0.00331 -0.00147 0.00185 2.13255 D25 -1.02566 0.00001 0.00096 -0.00419 -0.00323 -1.02889 D26 -0.03949 0.00004 -0.00061 0.00052 -0.00009 -0.03958 D27 3.12416 -0.00024 -0.00233 -0.00346 -0.00579 3.11837 D28 3.11750 0.00023 0.00185 0.00336 0.00520 3.12271 D29 -0.00203 -0.00005 0.00014 -0.00063 -0.00049 -0.00252 Item Value Threshold Converged? Maximum Force 0.000480 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.012788 0.001800 NO RMS Displacement 0.003481 0.001200 NO Predicted change in Energy=-5.309289D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339317 -1.391596 -7.381151 2 1 0 -2.366966 -2.367951 -6.939431 3 1 0 -2.697098 -1.316581 -8.390558 4 6 0 -1.370329 -0.285754 -5.315661 5 6 0 -1.444642 -1.598282 -4.514983 6 1 0 -0.346995 0.079733 -5.314876 7 1 0 -1.957495 0.463087 -4.789063 8 1 0 -1.337847 -1.355294 -3.460289 9 1 0 -2.434924 -2.032028 -4.624555 10 6 0 -0.402890 -2.647196 -4.844817 11 6 0 0.532359 -2.573598 -5.767367 12 1 0 -0.454168 -3.526494 -4.224847 13 1 0 0.626576 -1.734192 -6.427410 14 1 0 1.239164 -3.369484 -5.907127 15 6 0 -1.878779 -0.338051 -6.741498 16 1 0 -1.862023 0.612202 -7.248343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071984 0.000000 3 H 1.073564 1.822124 0.000000 4 C 2.535364 2.822314 3.503985 0.000000 5 C 3.009664 2.705738 4.082657 1.539265 0.000000 6 H 3.225468 3.565195 4.114912 1.086643 2.158795 7 H 3.210072 3.578621 4.084728 1.087582 2.141818 8 H 4.046902 3.766828 5.114354 2.141816 1.087579 9 H 2.831628 2.340110 3.842315 2.158811 1.086646 10 C 3.429179 2.884957 4.427890 2.595002 1.514681 11 C 3.499707 3.134025 4.346333 3.009732 2.535398 12 H 4.251332 3.517099 5.221838 3.540002 2.187057 13 H 3.134248 3.102436 3.882674 2.705843 2.822374 14 H 4.346299 3.882383 5.086846 4.082729 3.504003 15 C 1.315754 2.097140 2.084842 1.514684 2.595001 16 H 2.064135 3.038372 2.392114 2.187086 3.540015 6 7 8 9 10 6 H 0.000000 7 H 1.736995 0.000000 8 H 2.545699 2.335833 0.000000 9 H 3.048857 2.545703 1.736969 0.000000 10 C 2.767710 3.477609 2.111889 2.134504 0.000000 11 C 2.831638 4.046963 3.210070 3.225537 1.315753 12 H 3.768888 4.300592 2.465674 2.513282 1.077106 13 H 2.340063 3.766914 3.578594 3.565358 2.097136 14 H 3.842364 5.114421 4.084723 4.114936 2.084837 15 C 2.134516 2.111877 3.477604 2.767726 3.332836 16 H 2.513390 2.465646 4.300599 3.768877 4.304611 11 12 13 14 15 11 C 0.000000 12 H 2.064125 0.000000 13 H 1.071978 3.038361 0.000000 14 H 1.073565 2.392089 1.822125 0.000000 15 C 3.429313 4.304558 2.885249 4.428017 0.000000 16 H 4.251550 5.315297 3.517473 5.222073 1.077103 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.653651 -0.998948 -0.572017 2 1 0 0.865941 -1.132071 -1.286818 3 1 0 2.465626 -1.699330 -0.623975 4 6 0 0.574730 1.023200 0.511920 5 6 0 -0.574649 1.023217 -0.511928 6 1 0 0.163638 0.956891 1.515614 7 1 0 1.075621 1.986903 0.455182 8 1 0 -1.075498 1.986940 -0.455205 9 1 0 -0.163578 0.956912 -1.515633 10 6 0 -1.632200 -0.046754 -0.335840 11 6 0 -1.653772 -0.998841 0.572055 12 1 0 -2.446948 0.022196 -1.036973 13 1 0 -0.866223 -1.131896 1.287035 14 1 0 -2.465781 -1.699194 0.623916 15 6 0 1.632257 -0.046796 0.335814 16 1 0 2.447102 0.022181 1.036829 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2914139 2.6062527 2.1683919 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 223.8631099304 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) = -231.687712863 A.U. after 8 cycles Convg = 0.7447D-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 -0.000230444 -0.000076915 -0.000051038 2 1 -0.000000854 0.000038685 -0.000060051 3 1 0.000049432 0.000002290 -0.000021590 4 6 0.000069273 0.000032096 -0.000015119 5 6 -0.000065765 -0.000044221 -0.000010031 6 1 -0.000080091 0.000032696 0.000032438 7 1 -0.000016765 0.000007237 -0.000016452 8 1 0.000024746 -0.000012726 0.000009488 9 1 0.000049858 0.000034290 0.000066983 10 6 0.000007315 -0.000048562 0.000069036 11 6 0.000242492 0.000055257 0.000017930 12 1 -0.000038676 -0.000018460 0.000009980 13 1 0.000013370 -0.000066738 0.000005277 14 1 -0.000035051 -0.000030253 -0.000025949 15 6 -0.000021998 0.000066931 -0.000016658 16 1 0.000033157 0.000028392 0.000005757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242492 RMS 0.000062280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000371039 RMS 0.000115193 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 DE= -5.59D-06 DEPred=-5.31D-06 R= 1.05D+00 SS= 1.41D+00 RLast= 1.57D-02 DXNew= 7.1352D-01 4.6967D-02 Trust test= 1.05D+00 RLast= 1.57D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00237 0.00270 0.01185 0.01265 0.01881 Eigenvalues --- 0.02681 0.02682 0.02779 0.03522 0.04483 Eigenvalues --- 0.05201 0.05209 0.05322 0.09842 0.09981 Eigenvalues --- 0.13186 0.14784 0.15068 0.15912 0.15998 Eigenvalues --- 0.16000 0.16001 0.16345 0.21005 0.22000 Eigenvalues --- 0.22000 0.25928 0.28519 0.28697 0.36500 Eigenvalues --- 0.36798 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37254 0.37555 0.51880 Eigenvalues --- 0.53932 0.64559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.41313832D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06021 -0.05670 -0.00351 Iteration 1 RMS(Cart)= 0.00261469 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02576 -0.00006 0.00000 -0.00001 -0.00001 2.02575 R2 2.02874 0.00000 0.00000 0.00001 0.00001 2.02875 R3 2.48641 0.00016 0.00001 0.00030 0.00031 2.48673 R4 2.90879 0.00018 0.00001 0.00036 0.00038 2.90917 R5 2.05346 -0.00006 0.00000 -0.00011 -0.00011 2.05335 R6 2.05523 0.00001 0.00000 -0.00005 -0.00005 2.05518 R7 2.86234 0.00019 0.00001 0.00019 0.00020 2.86254 R8 2.05523 0.00001 0.00000 -0.00005 -0.00005 2.05517 R9 2.05346 -0.00007 0.00000 -0.00011 -0.00011 2.05335 R10 2.86233 0.00019 0.00001 0.00018 0.00019 2.86253 R11 2.48641 0.00016 0.00001 0.00030 0.00032 2.48673 R12 2.03543 0.00002 0.00000 0.00007 0.00007 2.03550 R13 2.02574 -0.00005 0.00000 0.00000 0.00000 2.02574 R14 2.02874 0.00000 0.00000 0.00001 0.00001 2.02875 R15 2.03543 0.00002 0.00000 0.00007 0.00007 2.03550 A1 2.02916 -0.00002 -0.00001 -0.00012 -0.00013 2.02903 A2 2.13885 0.00006 0.00002 0.00027 0.00029 2.13914 A3 2.11507 -0.00004 -0.00001 -0.00017 -0.00018 2.11489 A4 1.90910 -0.00012 -0.00003 0.00026 0.00023 1.90933 A5 1.88514 -0.00006 0.00004 0.00003 0.00006 1.88520 A6 2.03087 0.00037 0.00000 0.00030 0.00030 2.03116 A7 1.85094 0.00003 0.00000 -0.00033 -0.00033 1.85060 A8 1.90542 -0.00005 -0.00004 -0.00020 -0.00023 1.90519 A9 1.87374 -0.00019 0.00004 -0.00013 -0.00009 1.87366 A10 1.88514 -0.00006 0.00004 0.00002 0.00006 1.88519 A11 1.90912 -0.00012 -0.00003 0.00026 0.00023 1.90935 A12 2.03087 0.00037 -0.00001 0.00030 0.00030 2.03117 A13 1.85090 0.00003 0.00000 -0.00031 -0.00031 1.85058 A14 1.87377 -0.00019 0.00004 -0.00013 -0.00009 1.87368 A15 1.90541 -0.00005 -0.00004 -0.00020 -0.00024 1.90517 A16 2.21783 0.00027 0.00004 0.00056 0.00060 2.21843 A17 1.99023 -0.00016 -0.00004 -0.00049 -0.00053 1.98970 A18 2.07497 -0.00011 -0.00001 -0.00008 -0.00009 2.07488 A19 2.13885 0.00006 0.00002 0.00026 0.00028 2.13914 A20 2.11506 -0.00004 -0.00001 -0.00018 -0.00018 2.11488 A21 2.02917 -0.00002 -0.00001 -0.00011 -0.00012 2.02905 A22 2.21777 0.00028 0.00004 0.00059 0.00063 2.21840 A23 2.07498 -0.00011 -0.00001 -0.00008 -0.00009 2.07490 A24 1.99027 -0.00017 -0.00004 -0.00052 -0.00055 1.98972 D1 -0.03967 -0.00002 0.00000 -0.00037 -0.00037 -0.04004 D2 3.12261 0.00000 0.00028 -0.00010 0.00019 3.12280 D3 3.11835 0.00003 -0.00032 0.00114 0.00083 3.11918 D4 -0.00255 0.00006 -0.00003 0.00142 0.00138 -0.00117 D5 1.26399 -0.00001 0.00022 -0.00092 -0.00070 1.26329 D6 -3.01213 -0.00007 0.00022 -0.00115 -0.00092 -3.01305 D7 -0.84344 0.00003 0.00014 -0.00097 -0.00083 -0.84427 D8 -0.74312 0.00005 0.00022 -0.00068 -0.00046 -0.74358 D9 1.26395 -0.00001 0.00022 -0.00090 -0.00068 1.26327 D10 -2.85055 0.00010 0.00014 -0.00073 -0.00059 -2.85114 D11 -2.85051 0.00010 0.00014 -0.00074 -0.00060 -2.85111 D12 -0.84345 0.00003 0.00014 -0.00096 -0.00082 -0.84426 D13 1.32524 0.00014 0.00006 -0.00079 -0.00073 1.32451 D14 -0.03820 0.00004 0.00014 0.00359 0.00373 -0.03447 D15 3.08355 0.00002 -0.00013 0.00333 0.00320 3.08676 D16 2.13237 0.00011 0.00007 0.00400 0.00407 2.13644 D17 -1.02906 0.00009 -0.00020 0.00375 0.00354 -1.02552 D18 -2.15167 0.00002 0.00007 0.00345 0.00352 -2.14815 D19 0.97009 0.00000 -0.00020 0.00319 0.00299 0.97308 D20 -0.03804 0.00004 0.00014 0.00335 0.00349 -0.03455 D21 3.08371 0.00002 -0.00013 0.00310 0.00297 3.08668 D22 -2.15153 0.00002 0.00006 0.00323 0.00329 -2.14823 D23 0.97023 0.00000 -0.00021 0.00298 0.00277 0.97299 D24 2.13255 0.00011 0.00007 0.00376 0.00383 2.13637 D25 -1.02889 0.00009 -0.00021 0.00351 0.00330 -1.02558 D26 -0.03958 -0.00003 0.00000 -0.00047 -0.00046 -0.04004 D27 3.11837 0.00003 -0.00032 0.00114 0.00082 3.11919 D28 3.12271 -0.00001 0.00029 -0.00020 0.00009 3.12279 D29 -0.00252 0.00006 -0.00003 0.00140 0.00137 -0.00115 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.011888 0.001800 NO RMS Displacement 0.002615 0.001200 NO Predicted change in Energy=-1.490321D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342636 -1.391032 -7.381429 2 1 0 -2.373257 -2.367220 -6.939546 3 1 0 -2.699095 -1.315455 -8.391270 4 6 0 -1.370708 -0.285930 -5.316141 5 6 0 -1.444073 -1.598546 -4.515138 6 1 0 -0.347791 0.080545 -5.315448 7 1 0 -1.958293 0.462632 -4.789668 8 1 0 -1.336872 -1.355427 -3.460544 9 1 0 -2.434173 -2.032786 -4.623827 10 6 0 -0.402245 -2.647471 -4.845170 11 6 0 0.535207 -2.573229 -5.765669 12 1 0 -0.455368 -3.527618 -4.226500 13 1 0 0.631690 -1.733110 -6.424475 14 1 0 1.240971 -3.370015 -5.905602 15 6 0 -1.879031 -0.338411 -6.742128 16 1 0 -1.859697 0.611594 -7.249420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071980 0.000000 3 H 1.073570 1.822054 0.000000 4 C 2.536002 2.823529 3.504419 0.000000 5 C 3.010996 2.707766 4.084068 1.539464 0.000000 6 H 3.226953 3.568160 4.115596 1.086584 2.159092 7 H 3.209519 3.578021 4.084350 1.087554 2.142018 8 H 4.047983 3.768458 5.115594 2.142011 1.087552 9 H 2.832771 2.340536 3.844264 2.159111 1.086588 10 C 3.431671 2.889609 4.429967 2.595499 1.514784 11 C 3.505745 3.143181 4.351606 3.011034 2.536018 12 H 4.252101 3.519296 5.222383 3.540298 2.186817 13 H 3.143150 3.114017 3.890609 2.707829 2.823556 14 H 4.351629 3.890665 5.091549 4.084105 3.504419 15 C 1.315920 2.097451 2.084895 1.514789 2.595498 16 H 2.064259 3.038602 2.392055 2.186831 3.540305 6 7 8 9 10 6 H 0.000000 7 H 1.736707 0.000000 8 H 2.545775 2.336252 0.000000 9 H 3.049180 2.545795 1.736696 0.000000 10 C 2.768791 3.478089 2.111893 2.134375 0.000000 11 C 2.832826 4.048033 3.209568 3.226933 1.315921 12 H 3.770441 4.300934 2.466202 2.511585 1.077141 13 H 2.340656 3.768539 3.578096 3.568144 2.097447 14 H 3.844322 5.115640 4.084378 4.115556 2.084885 15 C 2.134394 2.111883 3.478082 2.768806 3.333332 16 H 2.511598 2.466230 4.300943 3.770478 4.304195 11 12 13 14 15 11 C 0.000000 12 H 2.064253 0.000000 13 H 1.071977 3.038593 0.000000 14 H 1.073569 2.392026 1.822061 0.000000 15 C 3.431680 4.304212 2.889604 4.429990 0.000000 16 H 4.252080 5.314440 3.519259 5.222375 1.077139 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.656768 -0.997980 -0.572416 2 1 0 0.871620 -1.130144 -1.290203 3 1 0 2.468568 -1.698739 -0.622119 4 6 0 0.574570 1.022840 0.512224 5 6 0 -0.574547 1.022840 -0.512217 6 1 0 0.163307 0.957035 1.515816 7 1 0 1.075660 1.986412 0.455559 8 1 0 -1.075593 1.986434 -0.455588 9 1 0 -0.163306 0.956992 -1.515820 10 6 0 -1.632202 -0.047345 -0.337173 11 6 0 -1.656788 -0.997989 0.572397 12 1 0 -2.444878 0.020560 -1.040863 13 1 0 -0.871623 -1.130227 1.290147 14 1 0 -2.468624 -1.698707 0.622069 15 6 0 1.632201 -0.047378 0.337198 16 1 0 2.444849 0.020462 1.040925 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2917297 2.6017565 2.1666363 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 223.8048858258 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) = -231.687714949 A.U. after 9 cycles Convg = 0.2442D-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 -0.000015648 0.000078726 0.000045906 2 1 0.000010496 0.000038411 -0.000018496 3 1 -0.000003752 0.000013563 0.000005288 4 6 0.000033607 -0.000098686 -0.000024883 5 6 -0.000000306 0.000016241 -0.000106796 6 1 -0.000029987 -0.000003085 0.000033076 7 1 -0.000052053 0.000007220 0.000007326 8 1 0.000043779 0.000015186 0.000031075 9 1 0.000014750 0.000040660 0.000020102 10 6 0.000139033 0.000000708 -0.000008457 11 6 -0.000030095 0.000005305 0.000091452 12 1 -0.000026395 -0.000024445 -0.000031493 13 1 -0.000010058 -0.000034227 0.000019760 14 1 -0.000000718 -0.000000079 0.000013475 15 6 -0.000114304 -0.000047955 -0.000056493 16 1 0.000041652 -0.000007545 -0.000020843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139033 RMS 0.000045111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000218842 RMS 0.000059913 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 9 DE= -2.09D-06 DEPred=-1.49D-06 R= 1.40D+00 SS= 1.41D+00 RLast= 1.24D-02 DXNew= 7.1352D-01 3.7055D-02 Trust test= 1.40D+00 RLast= 1.24D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00227 0.00237 0.01016 0.01265 0.01996 Eigenvalues --- 0.02681 0.02682 0.02954 0.03520 0.04256 Eigenvalues --- 0.05062 0.05206 0.05235 0.09846 0.10155 Eigenvalues --- 0.13189 0.14819 0.15012 0.15998 0.16000 Eigenvalues --- 0.16000 0.16123 0.16318 0.21635 0.21999 Eigenvalues --- 0.22003 0.26056 0.28519 0.29204 0.35987 Eigenvalues --- 0.36707 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37241 0.37245 0.37705 0.39123 Eigenvalues --- 0.53930 0.70473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.94446501D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.64881 -0.55086 -0.05206 -0.04589 Iteration 1 RMS(Cart)= 0.00397356 RMS(Int)= 0.00000612 Iteration 2 RMS(Cart)= 0.00000881 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02575 -0.00004 0.00000 -0.00006 -0.00006 2.02569 R2 2.02875 0.00000 0.00001 -0.00001 -0.00001 2.02875 R3 2.48673 -0.00012 0.00017 -0.00032 -0.00015 2.48658 R4 2.90917 -0.00001 0.00026 -0.00032 -0.00006 2.90910 R5 2.05335 -0.00003 -0.00006 -0.00008 -0.00014 2.05321 R6 2.05518 0.00004 -0.00008 0.00014 0.00006 2.05524 R7 2.86254 0.00007 0.00016 -0.00007 0.00010 2.86263 R8 2.05517 0.00004 -0.00008 0.00014 0.00007 2.05524 R9 2.05335 -0.00003 -0.00005 -0.00009 -0.00014 2.05321 R10 2.86253 0.00007 0.00016 -0.00006 0.00010 2.86263 R11 2.48673 -0.00012 0.00017 -0.00032 -0.00014 2.48659 R12 2.03550 0.00000 0.00003 0.00002 0.00004 2.03555 R13 2.02574 -0.00004 0.00000 -0.00005 -0.00005 2.02569 R14 2.02875 0.00000 0.00000 -0.00001 -0.00001 2.02875 R15 2.03550 0.00000 0.00003 0.00002 0.00005 2.03555 A1 2.02903 0.00001 -0.00004 0.00010 0.00006 2.02909 A2 2.13914 0.00000 0.00020 -0.00010 0.00010 2.13924 A3 2.11489 -0.00001 -0.00017 0.00002 -0.00015 2.11474 A4 1.90933 -0.00009 0.00012 -0.00010 0.00002 1.90935 A5 1.88520 -0.00005 0.00011 -0.00030 -0.00020 1.88500 A6 2.03116 0.00022 0.00011 0.00036 0.00046 2.03163 A7 1.85060 0.00003 -0.00013 0.00006 -0.00007 1.85054 A8 1.90519 -0.00001 -0.00014 0.00015 0.00001 1.90520 A9 1.87366 -0.00011 -0.00008 -0.00020 -0.00029 1.87337 A10 1.88519 -0.00004 0.00010 -0.00029 -0.00019 1.88500 A11 1.90935 -0.00010 0.00013 -0.00012 0.00001 1.90937 A12 2.03117 0.00022 0.00010 0.00035 0.00045 2.03162 A13 1.85058 0.00003 -0.00013 0.00007 -0.00005 1.85053 A14 1.87368 -0.00011 -0.00007 -0.00023 -0.00030 1.87338 A15 1.90517 -0.00001 -0.00015 0.00019 0.00004 1.90520 A16 2.21843 0.00008 0.00041 -0.00010 0.00032 2.21875 A17 1.98970 -0.00004 -0.00032 0.00009 -0.00023 1.98947 A18 2.07488 -0.00005 -0.00010 0.00001 -0.00009 2.07480 A19 2.13914 0.00000 0.00019 -0.00009 0.00010 2.13923 A20 2.11488 -0.00001 -0.00018 0.00003 -0.00015 2.11473 A21 2.02905 0.00001 -0.00002 0.00008 0.00005 2.02910 A22 2.21840 0.00009 0.00043 -0.00008 0.00035 2.21875 A23 2.07490 -0.00005 -0.00010 0.00000 -0.00010 2.07480 A24 1.98972 -0.00004 -0.00034 0.00008 -0.00026 1.98946 D1 -0.04004 -0.00001 -0.00015 0.00014 -0.00001 -0.04006 D2 3.12280 -0.00001 0.00029 -0.00034 -0.00005 3.12275 D3 3.11918 -0.00001 0.00037 -0.00089 -0.00052 3.11866 D4 -0.00117 -0.00001 0.00082 -0.00137 -0.00055 -0.00172 D5 1.26329 -0.00001 0.00057 -0.00253 -0.00196 1.26132 D6 -3.01305 -0.00005 0.00054 -0.00266 -0.00212 -3.01517 D7 -0.84427 0.00002 0.00052 -0.00224 -0.00172 -0.84600 D8 -0.74358 0.00002 0.00060 -0.00239 -0.00179 -0.74537 D9 1.26327 -0.00001 0.00057 -0.00252 -0.00195 1.26132 D10 -2.85114 0.00006 0.00055 -0.00210 -0.00155 -2.85269 D11 -2.85111 0.00006 0.00056 -0.00213 -0.00158 -2.85269 D12 -0.84426 0.00002 0.00053 -0.00227 -0.00174 -0.84600 D13 1.32451 0.00009 0.00051 -0.00184 -0.00133 1.32318 D14 -0.03447 0.00002 0.00214 0.00332 0.00546 -0.02901 D15 3.08676 0.00002 0.00171 0.00379 0.00550 3.09225 D16 2.13644 0.00005 0.00226 0.00359 0.00585 2.14229 D17 -1.02552 0.00004 0.00183 0.00405 0.00589 -1.01963 D18 -2.14815 0.00002 0.00200 0.00364 0.00563 -2.14251 D19 0.97308 0.00002 0.00157 0.00410 0.00567 0.97875 D20 -0.03455 0.00002 0.00195 0.00349 0.00544 -0.02910 D21 3.08668 0.00002 0.00153 0.00395 0.00548 3.09216 D22 -2.14823 0.00002 0.00181 0.00382 0.00563 -2.14260 D23 0.97299 0.00002 0.00139 0.00428 0.00567 0.97866 D24 2.13637 0.00005 0.00208 0.00376 0.00583 2.14221 D25 -1.02558 0.00004 0.00166 0.00422 0.00587 -1.01971 D26 -0.04004 -0.00001 -0.00020 0.00022 0.00002 -0.04002 D27 3.11919 -0.00001 0.00038 -0.00091 -0.00054 3.11866 D28 3.12279 -0.00001 0.00024 -0.00026 -0.00002 3.12277 D29 -0.00115 -0.00001 0.00082 -0.00139 -0.00058 -0.00173 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.016615 0.001800 NO RMS Displacement 0.003973 0.001200 NO Predicted change in Energy=-1.053934D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346833 -1.390436 -7.381316 2 1 0 -2.382049 -2.365911 -6.938277 3 1 0 -2.702799 -1.314357 -8.391289 4 6 0 -1.371063 -0.286461 -5.316992 5 6 0 -1.443283 -1.598934 -4.515712 6 1 0 -0.348655 0.081212 -5.315891 7 1 0 -1.959715 0.461467 -4.790744 8 1 0 -1.334863 -1.355419 -3.461297 9 1 0 -2.433418 -2.033244 -4.623025 10 6 0 -0.401708 -2.648069 -4.846114 11 6 0 0.538652 -2.572319 -5.763409 12 1 0 -0.457957 -3.530124 -4.230404 13 1 0 0.638470 -1.730360 -6.419318 14 1 0 1.243947 -3.369544 -5.903180 15 6 0 -1.878951 -0.339097 -6.743182 16 1 0 -1.855146 0.610114 -7.251822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071949 0.000000 3 H 1.073567 1.822057 0.000000 4 C 2.536202 2.823963 3.504482 0.000000 5 C 3.011904 2.708941 4.085029 1.539432 0.000000 6 H 3.228691 3.571448 4.116757 1.086510 2.159025 7 H 3.207876 3.575518 4.082848 1.087587 2.141868 8 H 4.048686 3.769228 5.116420 2.141865 1.087586 9 H 2.833526 2.339594 3.845670 2.159037 1.086513 10 C 3.434007 2.894566 4.431938 2.595875 1.514836 11 C 3.512904 3.154904 4.358352 3.011884 2.536197 12 H 4.251395 3.519957 5.221293 3.540590 2.186724 13 H 3.154841 3.129980 3.902026 2.708909 2.823949 14 H 4.358377 3.902121 5.098164 4.085007 3.504473 15 C 1.315843 2.097414 2.084734 1.514839 2.595885 16 H 2.064152 3.038530 2.391755 2.186721 3.540596 6 7 8 9 10 6 H 0.000000 7 H 1.736632 0.000000 8 H 2.544805 2.336438 0.000000 9 H 3.049136 2.544820 1.736629 0.000000 10 C 2.769925 3.478458 2.111739 2.134391 0.000000 11 C 2.833516 4.048676 3.207901 3.228666 1.315844 12 H 3.772529 4.301401 2.467758 2.509432 1.077164 13 H 2.339607 3.769208 3.575544 3.571401 2.097410 14 H 3.845647 5.116406 4.082861 4.116735 2.084729 15 C 2.134391 2.111739 3.478463 2.769952 3.333537 16 H 2.509399 2.467780 4.301405 3.772574 4.302984 11 12 13 14 15 11 C 0.000000 12 H 2.064153 0.000000 13 H 1.071949 3.038527 0.000000 14 H 1.073566 2.391745 1.822065 0.000000 15 C 3.433954 4.303014 2.894462 4.431896 0.000000 16 H 4.251296 5.312501 3.519801 5.221196 1.077164 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660421 -0.996360 -0.572911 2 1 0 0.878852 -1.126075 -1.294992 3 1 0 2.472364 -1.697075 -0.620774 4 6 0 0.574213 1.022106 0.512570 5 6 0 -0.574243 1.022104 -0.512563 6 1 0 0.162333 0.957369 1.515898 7 1 0 1.075772 1.985444 0.455436 8 1 0 -1.075802 1.985441 -0.455427 9 1 0 -0.162375 0.957370 -1.515899 10 6 0 -1.631885 -0.048451 -0.339254 11 6 0 -1.660371 -0.996418 0.572882 12 1 0 -2.441159 0.016810 -1.047137 13 1 0 -0.878757 -1.126152 1.294909 14 1 0 -2.472317 -1.697128 0.620762 15 6 0 1.631865 -0.048445 0.339276 16 1 0 2.441087 0.016780 1.047223 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2940707 2.5966341 2.1654032 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 223.7625393331 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) = -231.687716061 A.U. after 9 cycles Convg = 0.3672D-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 -0.000039454 0.000039800 0.000040511 2 1 0.000025956 0.000000098 -0.000007099 3 1 0.000009642 -0.000011937 -0.000001345 4 6 0.000017349 -0.000098746 -0.000025964 5 6 0.000017855 0.000019464 -0.000099781 6 1 0.000006223 0.000009524 0.000017550 7 1 -0.000029680 0.000012205 0.000017032 8 1 0.000016344 0.000016435 0.000029035 9 1 -0.000013582 0.000010112 0.000011050 10 6 0.000004589 -0.000014889 0.000009216 11 6 0.000006919 0.000026381 0.000068967 12 1 -0.000004430 0.000000286 -0.000015683 13 1 -0.000019407 -0.000013941 -0.000014686 14 1 -0.000004211 0.000002110 -0.000016301 15 6 -0.000003411 0.000015234 -0.000008838 16 1 0.000009297 -0.000012135 -0.000003664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099781 RMS 0.000028287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000054044 RMS 0.000016930 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 9 10 DE= -1.11D-06 DEPred=-1.05D-06 R= 1.05D+00 SS= 1.41D+00 RLast= 2.04D-02 DXNew= 7.1352D-01 6.1138D-02 Trust test= 1.05D+00 RLast= 2.04D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00195 0.00237 0.01038 0.01265 0.01901 Eigenvalues --- 0.02681 0.02682 0.02911 0.03517 0.04324 Eigenvalues --- 0.04988 0.05206 0.05245 0.09850 0.10174 Eigenvalues --- 0.13191 0.14834 0.15110 0.15998 0.16000 Eigenvalues --- 0.16000 0.16147 0.16375 0.21872 0.22000 Eigenvalues --- 0.22006 0.25789 0.28518 0.29056 0.36128 Eigenvalues --- 0.37013 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37444 0.37654 0.39818 Eigenvalues --- 0.53930 0.69422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.62689227D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16291 -0.19018 -0.06639 0.07412 0.01954 Iteration 1 RMS(Cart)= 0.00067565 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02569 0.00000 -0.00001 0.00000 -0.00001 2.02568 R2 2.02875 0.00000 0.00000 0.00000 -0.00001 2.02874 R3 2.48658 -0.00004 -0.00003 0.00000 -0.00003 2.48655 R4 2.90910 -0.00005 -0.00004 -0.00017 -0.00021 2.90890 R5 2.05321 0.00001 -0.00002 0.00002 0.00000 2.05321 R6 2.05524 0.00003 0.00003 0.00008 0.00011 2.05535 R7 2.86263 -0.00002 -0.00001 -0.00004 -0.00005 2.86258 R8 2.05524 0.00003 0.00003 0.00008 0.00011 2.05535 R9 2.05321 0.00001 -0.00003 0.00002 -0.00001 2.05321 R10 2.86263 -0.00002 -0.00001 -0.00004 -0.00005 2.86258 R11 2.48659 -0.00004 -0.00003 0.00000 -0.00003 2.48655 R12 2.03555 -0.00001 0.00001 -0.00003 -0.00002 2.03552 R13 2.02569 0.00000 -0.00001 0.00000 -0.00001 2.02568 R14 2.02875 0.00000 0.00000 0.00000 -0.00001 2.02874 R15 2.03555 -0.00001 0.00001 -0.00003 -0.00002 2.03552 A1 2.02909 0.00000 0.00001 -0.00004 -0.00003 2.02905 A2 2.13924 -0.00001 -0.00002 -0.00006 -0.00008 2.13916 A3 2.11474 0.00002 0.00000 0.00009 0.00010 2.11484 A4 1.90935 -0.00001 0.00004 -0.00002 0.00002 1.90937 A5 1.88500 -0.00001 -0.00009 -0.00011 -0.00020 1.88480 A6 2.03163 0.00002 0.00010 0.00002 0.00012 2.03174 A7 1.85054 0.00000 -0.00003 0.00000 -0.00003 1.85051 A8 1.90520 0.00001 0.00004 0.00014 0.00018 1.90538 A9 1.87337 -0.00001 -0.00007 -0.00003 -0.00010 1.87327 A10 1.88500 -0.00001 -0.00009 -0.00011 -0.00020 1.88480 A11 1.90937 -0.00001 0.00003 -0.00003 0.00000 1.90937 A12 2.03162 0.00002 0.00010 0.00002 0.00013 2.03174 A13 1.85053 0.00000 -0.00002 0.00000 -0.00003 1.85051 A14 1.87338 -0.00001 -0.00008 -0.00002 -0.00010 1.87327 A15 1.90520 0.00001 0.00005 0.00013 0.00018 1.90538 A16 2.21875 -0.00004 -0.00001 -0.00015 -0.00016 2.21859 A17 1.98947 0.00002 0.00000 0.00008 0.00008 1.98955 A18 2.07480 0.00001 0.00001 0.00006 0.00007 2.07486 A19 2.13923 -0.00001 -0.00001 -0.00006 -0.00007 2.13916 A20 2.11473 0.00002 0.00001 0.00010 0.00011 2.11484 A21 2.02910 -0.00001 0.00000 -0.00005 -0.00005 2.02906 A22 2.21875 -0.00004 -0.00001 -0.00016 -0.00016 2.21859 A23 2.07480 0.00001 0.00001 0.00006 0.00007 2.07487 A24 1.98946 0.00002 0.00000 0.00009 0.00009 1.98955 D1 -0.04006 -0.00002 -0.00003 -0.00087 -0.00089 -0.04095 D2 3.12275 -0.00002 -0.00035 -0.00018 -0.00053 3.12221 D3 3.11866 0.00001 0.00026 -0.00030 -0.00004 3.11862 D4 -0.00172 0.00001 -0.00007 0.00039 0.00032 -0.00140 D5 1.26132 -0.00001 -0.00088 -0.00030 -0.00118 1.26015 D6 -3.01517 -0.00002 -0.00094 -0.00038 -0.00132 -3.01649 D7 -0.84600 0.00000 -0.00077 -0.00021 -0.00098 -0.84697 D8 -0.74537 0.00000 -0.00081 -0.00023 -0.00104 -0.74641 D9 1.26132 -0.00001 -0.00087 -0.00030 -0.00118 1.26014 D10 -2.85269 0.00001 -0.00070 -0.00014 -0.00084 -2.85352 D11 -2.85269 0.00001 -0.00071 -0.00012 -0.00083 -2.85352 D12 -0.84600 0.00000 -0.00077 -0.00019 -0.00097 -0.84697 D13 1.32318 0.00002 -0.00060 -0.00003 -0.00063 1.32255 D14 -0.02901 0.00000 0.00075 0.00056 0.00131 -0.02770 D15 3.09225 0.00000 0.00106 -0.00010 0.00096 3.09321 D16 2.14229 0.00000 0.00091 0.00066 0.00157 2.14386 D17 -1.01963 0.00000 0.00122 0.00000 0.00123 -1.01841 D18 -2.14251 0.00001 0.00086 0.00071 0.00157 -2.14094 D19 0.97875 0.00001 0.00117 0.00005 0.00122 0.97997 D20 -0.02910 0.00000 0.00076 0.00064 0.00140 -0.02770 D21 3.09216 0.00000 0.00108 -0.00003 0.00105 3.09322 D22 -2.14260 0.00001 0.00088 0.00078 0.00165 -2.14095 D23 0.97866 0.00001 0.00120 0.00011 0.00131 0.97997 D24 2.14221 0.00000 0.00092 0.00073 0.00165 2.14386 D25 -1.01971 0.00000 0.00124 0.00006 0.00130 -1.01841 D26 -0.04002 -0.00002 -0.00002 -0.00092 -0.00094 -0.04097 D27 3.11866 0.00001 0.00026 -0.00027 -0.00001 3.11864 D28 3.12277 -0.00002 -0.00035 -0.00023 -0.00058 3.12219 D29 -0.00173 0.00001 -0.00007 0.00042 0.00035 -0.00138 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002036 0.001800 NO RMS Displacement 0.000676 0.001200 YES Predicted change in Energy=-9.662411D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.347383 -1.390430 -7.381084 2 1 0 -2.382882 -2.365758 -6.937760 3 1 0 -2.703086 -1.314629 -8.391167 4 6 0 -1.371101 -0.286585 -5.317110 5 6 0 -1.443164 -1.598949 -4.515849 6 1 0 -0.348854 0.081535 -5.315528 7 1 0 -1.960296 0.461053 -4.790942 8 1 0 -1.334144 -1.355231 -3.461485 9 1 0 -2.433477 -2.033000 -4.622547 10 6 0 -0.401883 -2.648278 -4.846447 11 6 0 0.539066 -2.571988 -5.763069 12 1 0 -0.458694 -3.530727 -4.231375 13 1 0 0.639025 -1.729777 -6.418621 14 1 0 1.244206 -3.369273 -5.903251 15 6 0 -1.878637 -0.339227 -6.743394 16 1 0 -1.854068 0.609785 -7.252344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071943 0.000000 3 H 1.073563 1.822031 0.000000 4 C 2.536058 2.823680 3.504409 0.000000 5 C 3.011755 2.708638 4.084891 1.539322 0.000000 6 H 3.229136 3.571856 4.117188 1.086510 2.158942 7 H 3.207283 3.574670 4.082451 1.087643 2.141661 8 H 4.048599 3.769019 5.116387 2.141661 1.087643 9 H 2.833696 2.339551 3.845938 2.158941 1.086510 10 C 3.433881 2.894438 4.431614 2.595862 1.514811 11 C 3.513636 3.155980 4.358830 3.011757 2.536059 12 H 4.250728 3.519116 5.220370 3.540588 2.186749 13 H 3.155966 3.131438 3.902946 2.708640 2.823680 14 H 4.358821 3.902950 5.098274 4.084893 3.504409 15 C 1.315827 2.097348 2.084773 1.514810 2.595861 16 H 2.064169 3.038497 2.391886 2.186748 3.540587 6 7 8 9 10 6 H 0.000000 7 H 1.736655 0.000000 8 H 2.544125 2.336323 0.000000 9 H 3.049120 2.544122 1.736655 0.000000 10 C 2.770330 3.478458 2.111682 2.134496 0.000000 11 C 2.833704 4.048602 3.207289 3.229134 1.315827 12 H 3.773048 4.301422 2.468183 2.509178 1.077152 13 H 2.339566 3.769024 3.574680 3.571847 2.097348 14 H 3.845951 5.116391 4.082460 4.117181 2.084772 15 C 2.134497 2.111679 3.478457 2.770326 3.333306 16 H 2.509178 2.468179 4.301421 3.773043 4.302576 11 12 13 14 15 11 C 0.000000 12 H 2.064168 0.000000 13 H 1.071942 3.038496 0.000000 14 H 1.073563 2.391883 1.822032 0.000000 15 C 3.433882 4.302575 2.894430 4.431610 0.000000 16 H 4.250730 5.311983 3.519113 5.220370 1.077153 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660702 -0.996022 -0.573124 2 1 0 0.879333 -1.125356 -1.295479 3 1 0 2.472384 -1.697045 -0.620828 4 6 0 0.574171 1.021985 0.512550 5 6 0 -0.574168 1.021985 -0.512550 6 1 0 0.162245 0.957926 1.515903 7 1 0 1.075954 1.985238 0.454895 8 1 0 -1.075946 1.985242 -0.454902 9 1 0 -0.162241 0.957919 -1.515902 10 6 0 -1.631670 -0.048744 -0.339687 11 6 0 -1.660705 -0.996019 0.573126 12 1 0 -2.440383 0.015931 -1.048247 13 1 0 -0.879328 -1.125365 1.295469 14 1 0 -2.472382 -1.697050 0.620818 15 6 0 1.631669 -0.048747 0.339689 16 1 0 2.440383 0.015930 1.048247 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944574 2.5963451 2.1656233 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 223.7654068800 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) = -231.687716161 A.U. after 8 cycles Convg = 0.3995D-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 0.000025713 0.000007788 -0.000000148 2 1 -0.000005721 -0.000001285 0.000003285 3 1 -0.000004062 -0.000001953 0.000002219 4 6 0.000009064 -0.000020308 -0.000007893 5 6 0.000000466 0.000000173 -0.000023765 6 1 0.000003403 0.000007510 0.000002189 7 1 -0.000003935 0.000003759 -0.000000847 8 1 0.000003144 -0.000001596 0.000004411 9 1 -0.000005804 -0.000002533 0.000005864 10 6 0.000015598 0.000006028 0.000018702 11 6 -0.000027169 -0.000011840 -0.000005131 12 1 -0.000001433 -0.000000476 -0.000005888 13 1 0.000004972 0.000005622 0.000002918 14 1 0.000003999 0.000004362 0.000001247 15 6 -0.000022286 0.000009526 0.000004929 16 1 0.000004048 -0.000004776 -0.000002092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027169 RMS 0.000009630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000012789 RMS 0.000004770 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 9 10 11 DE= -1.00D-07 DEPred=-9.66D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.89D-03 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00182 0.00237 0.01037 0.01266 0.02228 Eigenvalues --- 0.02681 0.02685 0.02918 0.03516 0.04222 Eigenvalues --- 0.05169 0.05207 0.05346 0.09851 0.10245 Eigenvalues --- 0.13192 0.14863 0.15083 0.15998 0.15999 Eigenvalues --- 0.16000 0.16062 0.16397 0.21196 0.22000 Eigenvalues --- 0.22003 0.25189 0.28520 0.29158 0.36074 Eigenvalues --- 0.36895 0.37162 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37255 0.37621 0.39730 Eigenvalues --- 0.53930 0.68509 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.31751277D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87472 0.19664 -0.14301 0.05030 0.02135 Iteration 1 RMS(Cart)= 0.00013976 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02568 0.00000 0.00000 0.00001 0.00001 2.02568 R2 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R3 2.48655 -0.00001 -0.00004 0.00002 -0.00001 2.48654 R4 2.90890 0.00000 -0.00001 0.00000 -0.00001 2.90889 R5 2.05321 0.00001 0.00000 0.00002 0.00002 2.05322 R6 2.05535 0.00000 -0.00001 0.00002 0.00002 2.05537 R7 2.86258 -0.00001 0.00000 -0.00002 -0.00002 2.86255 R8 2.05535 0.00000 -0.00001 0.00003 0.00002 2.05537 R9 2.05321 0.00001 0.00000 0.00002 0.00002 2.05322 R10 2.86258 -0.00001 0.00000 -0.00002 -0.00003 2.86255 R11 2.48655 -0.00001 -0.00003 0.00002 -0.00002 2.48654 R12 2.03552 0.00000 0.00000 -0.00001 -0.00001 2.03551 R13 2.02568 0.00000 0.00000 0.00001 0.00001 2.02568 R14 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R15 2.03552 0.00000 0.00000 -0.00001 -0.00001 2.03551 A1 2.02905 0.00000 0.00002 -0.00004 -0.00002 2.02904 A2 2.13916 0.00000 -0.00001 0.00000 -0.00001 2.13915 A3 2.11484 0.00000 -0.00001 0.00004 0.00003 2.11487 A4 1.90937 0.00000 -0.00001 0.00005 0.00005 1.90942 A5 1.88480 0.00000 -0.00001 -0.00002 -0.00003 1.88477 A6 2.03174 0.00000 0.00000 0.00003 0.00003 2.03177 A7 1.85051 0.00000 0.00003 -0.00006 -0.00004 1.85047 A8 1.90538 0.00000 0.00001 0.00002 0.00003 1.90542 A9 1.87327 0.00000 -0.00002 -0.00003 -0.00005 1.87322 A10 1.88480 0.00000 -0.00001 -0.00003 -0.00003 1.88477 A11 1.90937 0.00000 0.00000 0.00006 0.00005 1.90942 A12 2.03174 0.00000 -0.00001 0.00003 0.00003 2.03177 A13 1.85051 0.00000 0.00003 -0.00006 -0.00004 1.85047 A14 1.87327 0.00000 -0.00002 -0.00003 -0.00005 1.87322 A15 1.90538 0.00000 0.00001 0.00002 0.00004 1.90541 A16 2.21859 -0.00001 -0.00002 -0.00003 -0.00005 2.21854 A17 1.98955 0.00001 0.00003 0.00000 0.00003 1.98958 A18 2.07486 0.00000 -0.00001 0.00003 0.00002 2.07489 A19 2.13916 0.00000 -0.00001 0.00000 -0.00001 2.13915 A20 2.11484 0.00000 -0.00001 0.00004 0.00003 2.11487 A21 2.02906 0.00000 0.00002 -0.00004 -0.00002 2.02904 A22 2.21859 -0.00001 -0.00002 -0.00003 -0.00004 2.21854 A23 2.07487 0.00000 -0.00001 0.00002 0.00002 2.07488 A24 1.98955 0.00001 0.00003 0.00000 0.00003 1.98958 D1 -0.04095 0.00001 0.00014 0.00010 0.00024 -0.04071 D2 3.12221 0.00000 -0.00006 0.00008 0.00002 3.12224 D3 3.11862 0.00000 0.00003 -0.00001 0.00002 3.11865 D4 -0.00140 -0.00001 -0.00017 -0.00003 -0.00019 -0.00159 D5 1.26015 0.00000 0.00000 -0.00029 -0.00029 1.25985 D6 -3.01649 0.00000 0.00002 -0.00035 -0.00033 -3.01682 D7 -0.84697 0.00000 0.00003 -0.00025 -0.00022 -0.84719 D8 -0.74641 0.00000 -0.00003 -0.00023 -0.00026 -0.74667 D9 1.26014 0.00000 0.00000 -0.00029 -0.00029 1.25985 D10 -2.85352 0.00000 0.00001 -0.00019 -0.00018 -2.85370 D11 -2.85352 0.00000 0.00001 -0.00019 -0.00019 -2.85370 D12 -0.84697 0.00000 0.00003 -0.00025 -0.00022 -0.84719 D13 1.32255 0.00000 0.00004 -0.00015 -0.00011 1.32244 D14 -0.02770 0.00000 -0.00011 0.00006 -0.00005 -0.02775 D15 3.09321 0.00000 0.00008 0.00008 0.00016 3.09338 D16 2.14386 0.00000 -0.00011 0.00018 0.00007 2.14393 D17 -1.01841 0.00000 0.00008 0.00020 0.00028 -1.01813 D18 -2.14094 0.00000 -0.00008 0.00010 0.00002 -2.14093 D19 0.97997 0.00000 0.00011 0.00012 0.00023 0.98020 D20 -0.02770 0.00000 -0.00010 0.00007 -0.00003 -0.02774 D21 3.09322 0.00000 0.00009 0.00007 0.00016 3.09338 D22 -2.14095 0.00000 -0.00008 0.00011 0.00003 -2.14092 D23 0.97997 0.00000 0.00011 0.00011 0.00022 0.98019 D24 2.14386 0.00000 -0.00010 0.00019 0.00008 2.14394 D25 -1.01841 0.00000 0.00009 0.00019 0.00028 -1.01813 D26 -0.04097 0.00001 0.00015 0.00010 0.00026 -0.04071 D27 3.11864 0.00000 0.00003 -0.00004 -0.00001 3.11863 D28 3.12219 0.00000 -0.00005 0.00010 0.00006 3.12225 D29 -0.00138 -0.00001 -0.00017 -0.00004 -0.00021 -0.00160 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000395 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-1.009347D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0719 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0736 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3158 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5393 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0865 -DE/DX = 0.0 ! ! R6 R(4,7) 1.0876 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5148 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0876 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0865 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5148 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3158 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0772 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0719 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0736 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0772 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2563 -DE/DX = 0.0 ! ! A2 A(2,1,15) 122.565 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.1713 -DE/DX = 0.0 ! ! A4 A(5,4,6) 109.399 -DE/DX = 0.0 ! ! A5 A(5,4,7) 107.991 -DE/DX = 0.0 ! ! A6 A(5,4,15) 116.4103 -DE/DX = 0.0 ! ! A7 A(6,4,7) 106.0262 -DE/DX = 0.0 ! ! A8 A(6,4,15) 109.1703 -DE/DX = 0.0 ! ! A9 A(7,4,15) 107.3305 -DE/DX = 0.0 ! ! A10 A(4,5,8) 107.991 -DE/DX = 0.0 ! ! A11 A(4,5,9) 109.3989 -DE/DX = 0.0 ! ! A12 A(4,5,10) 116.4103 -DE/DX = 0.0 ! ! A13 A(8,5,9) 106.0262 -DE/DX = 0.0 ! ! A14 A(8,5,10) 107.3307 -DE/DX = 0.0 ! ! A15 A(9,5,10) 109.1702 -DE/DX = 0.0 ! ! A16 A(5,10,11) 127.1158 -DE/DX = 0.0 ! ! A17 A(5,10,12) 113.993 -DE/DX = 0.0 ! ! A18 A(11,10,12) 118.881 -DE/DX = 0.0 ! ! A19 A(10,11,13) 122.5649 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.1712 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.2564 -DE/DX = 0.0 ! ! A22 A(1,15,4) 127.1158 -DE/DX = 0.0 ! ! A23 A(1,15,16) 118.8811 -DE/DX = 0.0 ! ! A24 A(4,15,16) 113.9929 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) -2.3463 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) 178.8897 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) 178.6838 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) -0.0801 -DE/DX = 0.0 ! ! D5 D(6,4,5,8) 72.201 -DE/DX = 0.0 ! ! D6 D(6,4,5,9) -172.8322 -DE/DX = 0.0 ! ! D7 D(6,4,5,10) -48.5279 -DE/DX = 0.0 ! ! D8 D(7,4,5,8) -42.7659 -DE/DX = 0.0 ! ! D9 D(7,4,5,9) 72.2009 -DE/DX = 0.0 ! ! D10 D(7,4,5,10) -163.4948 -DE/DX = 0.0 ! ! D11 D(15,4,5,8) -163.4945 -DE/DX = 0.0 ! ! D12 D(15,4,5,9) -48.5276 -DE/DX = 0.0 ! ! D13 D(15,4,5,10) 75.7766 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) -1.5872 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) 177.2282 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) 122.8343 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) -58.3503 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -122.667 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) 56.1483 -DE/DX = 0.0 ! ! D20 D(4,5,10,11) -1.5873 -DE/DX = 0.0 ! ! D21 D(4,5,10,12) 177.2283 -DE/DX = 0.0 ! ! D22 D(8,5,10,11) -122.6674 -DE/DX = 0.0 ! ! D23 D(8,5,10,12) 56.1482 -DE/DX = 0.0 ! ! D24 D(9,5,10,11) 122.834 -DE/DX = 0.0 ! ! D25 D(9,5,10,12) -58.3504 -DE/DX = 0.0 ! ! D26 D(5,10,11,13) -2.3474 -DE/DX = 0.0 ! ! D27 D(5,10,11,14) 178.685 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) 178.8883 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) -0.0793 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.347383 -1.390430 -7.381084 2 1 0 -2.382882 -2.365758 -6.937760 3 1 0 -2.703086 -1.314629 -8.391167 4 6 0 -1.371101 -0.286585 -5.317110 5 6 0 -1.443164 -1.598949 -4.515849 6 1 0 -0.348854 0.081535 -5.315528 7 1 0 -1.960296 0.461053 -4.790942 8 1 0 -1.334144 -1.355231 -3.461485 9 1 0 -2.433477 -2.033000 -4.622547 10 6 0 -0.401883 -2.648278 -4.846447 11 6 0 0.539066 -2.571988 -5.763069 12 1 0 -0.458694 -3.530727 -4.231375 13 1 0 0.639025 -1.729777 -6.418621 14 1 0 1.244206 -3.369273 -5.903251 15 6 0 -1.878637 -0.339227 -6.743394 16 1 0 -1.854068 0.609785 -7.252344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071943 0.000000 3 H 1.073563 1.822031 0.000000 4 C 2.536058 2.823680 3.504409 0.000000 5 C 3.011755 2.708638 4.084891 1.539322 0.000000 6 H 3.229136 3.571856 4.117188 1.086510 2.158942 7 H 3.207283 3.574670 4.082451 1.087643 2.141661 8 H 4.048599 3.769019 5.116387 2.141661 1.087643 9 H 2.833696 2.339551 3.845938 2.158941 1.086510 10 C 3.433881 2.894438 4.431614 2.595862 1.514811 11 C 3.513636 3.155980 4.358830 3.011757 2.536059 12 H 4.250728 3.519116 5.220370 3.540588 2.186749 13 H 3.155966 3.131438 3.902946 2.708640 2.823680 14 H 4.358821 3.902950 5.098274 4.084893 3.504409 15 C 1.315827 2.097348 2.084773 1.514810 2.595861 16 H 2.064169 3.038497 2.391886 2.186748 3.540587 6 7 8 9 10 6 H 0.000000 7 H 1.736655 0.000000 8 H 2.544125 2.336323 0.000000 9 H 3.049120 2.544122 1.736655 0.000000 10 C 2.770330 3.478458 2.111682 2.134496 0.000000 11 C 2.833704 4.048602 3.207289 3.229134 1.315827 12 H 3.773048 4.301422 2.468183 2.509178 1.077152 13 H 2.339566 3.769024 3.574680 3.571847 2.097348 14 H 3.845951 5.116391 4.082460 4.117181 2.084772 15 C 2.134497 2.111679 3.478457 2.770326 3.333306 16 H 2.509178 2.468179 4.301421 3.773043 4.302576 11 12 13 14 15 11 C 0.000000 12 H 2.064168 0.000000 13 H 1.071942 3.038496 0.000000 14 H 1.073563 2.391883 1.822032 0.000000 15 C 3.433882 4.302575 2.894430 4.431610 0.000000 16 H 4.250730 5.311983 3.519113 5.220370 1.077153 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660702 -0.996022 -0.573124 2 1 0 0.879333 -1.125356 -1.295479 3 1 0 2.472384 -1.697045 -0.620828 4 6 0 0.574171 1.021985 0.512550 5 6 0 -0.574168 1.021985 -0.512550 6 1 0 0.162245 0.957926 1.515903 7 1 0 1.075954 1.985238 0.454895 8 1 0 -1.075946 1.985242 -0.454902 9 1 0 -0.162241 0.957919 -1.515902 10 6 0 -1.631670 -0.048744 -0.339687 11 6 0 -1.660705 -0.996019 0.573126 12 1 0 -2.440383 0.015931 -1.048247 13 1 0 -0.879328 -1.125365 1.295469 14 1 0 -2.472382 -1.697050 0.620818 15 6 0 1.631669 -0.048747 0.339689 16 1 0 2.440383 0.015930 1.048247 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944574 2.5963451 2.1656233 ********************************************************************** 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 -- -11.17060 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09939 -1.04288 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65808 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58972 -0.54561 -0.53765 -0.49747 -0.47443 Alpha occ. eigenvalues -- -0.45866 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19971 0.26775 0.29716 0.31369 Alpha virt. eigenvalues -- 0.32281 0.34369 0.36164 0.36918 0.38837 Alpha virt. eigenvalues -- 0.39063 0.39234 0.40767 0.51503 0.52366 Alpha virt. eigenvalues -- 0.58872 0.64708 0.85309 0.90946 0.91951 Alpha virt. eigenvalues -- 0.94941 0.99229 1.03980 1.05955 1.07816 Alpha virt. eigenvalues -- 1.09172 1.09405 1.11295 1.11754 1.15047 Alpha virt. eigenvalues -- 1.19443 1.21594 1.33701 1.33742 1.36437 Alpha virt. eigenvalues -- 1.37468 1.38142 1.40893 1.42916 1.43968 Alpha virt. eigenvalues -- 1.44886 1.48460 1.51478 1.63180 1.65936 Alpha virt. eigenvalues -- 1.70904 1.78137 1.99483 2.04426 2.26754 Alpha virt. eigenvalues -- 2.65524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202867 0.396636 0.397007 -0.069803 -0.003162 0.000874 2 H 0.396636 0.455051 -0.021467 -0.002899 -0.001317 0.000042 3 H 0.397007 -0.021467 0.468720 0.002537 0.000014 -0.000053 4 C -0.069803 -0.002899 0.002537 5.429632 0.257380 0.382907 5 C -0.003162 -0.001317 0.000014 0.257380 5.429631 -0.042177 6 H 0.000874 0.000042 -0.000053 0.382907 -0.042177 0.509663 7 H 0.001056 0.000025 -0.000058 0.390269 -0.041959 -0.028474 8 H -0.000034 0.000093 0.000000 -0.041959 0.390269 -0.001062 9 H 0.002152 0.000036 -0.000044 -0.042177 0.382906 0.003379 10 C -0.001532 0.001307 0.000007 -0.072132 0.268259 -0.002279 11 C -0.002598 0.001271 0.000034 -0.003162 -0.069803 0.002152 12 H 0.000024 0.000027 0.000000 0.002273 -0.042428 0.000023 13 H 0.001271 0.000022 0.000010 -0.001317 -0.002899 0.000036 14 H 0.000034 0.000010 0.000000 0.000014 0.002537 -0.000044 15 C 0.548279 -0.049624 -0.052363 0.268258 -0.072132 -0.048613 16 H -0.044979 0.002265 -0.002728 -0.042428 0.002273 -0.000360 7 8 9 10 11 12 1 C 0.001056 -0.000034 0.002152 -0.001532 -0.002598 0.000024 2 H 0.000025 0.000093 0.000036 0.001307 0.001271 0.000027 3 H -0.000058 0.000000 -0.000044 0.000007 0.000034 0.000000 4 C 0.390269 -0.041959 -0.042177 -0.072132 -0.003162 0.002273 5 C -0.041959 0.390269 0.382906 0.268259 -0.069803 -0.042428 6 H -0.028474 -0.001062 0.003379 -0.002279 0.002152 0.000023 7 H 0.506683 -0.003293 -0.001062 0.003273 -0.000034 -0.000028 8 H -0.003293 0.506683 -0.028475 -0.050663 0.001056 -0.000822 9 H -0.001062 -0.028475 0.509664 -0.048614 0.000874 -0.000360 10 C 0.003273 -0.050663 -0.048614 5.255875 0.548278 0.403812 11 C -0.000034 0.001056 0.000874 0.548278 5.202868 -0.044979 12 H -0.000028 -0.000822 -0.000360 0.403812 -0.044979 0.465904 13 H 0.000093 0.000025 0.000042 -0.049624 0.396636 0.002265 14 H 0.000000 -0.000058 -0.000053 -0.052363 0.397007 -0.002728 15 C -0.050663 0.003273 -0.002279 0.003951 -0.001532 -0.000068 16 H -0.000822 -0.000028 0.000023 -0.000068 0.000024 0.000000 13 14 15 16 1 C 0.001271 0.000034 0.548279 -0.044979 2 H 0.000022 0.000010 -0.049624 0.002265 3 H 0.000010 0.000000 -0.052363 -0.002728 4 C -0.001317 0.000014 0.268258 -0.042428 5 C -0.002899 0.002537 -0.072132 0.002273 6 H 0.000036 -0.000044 -0.048613 -0.000360 7 H 0.000093 0.000000 -0.050663 -0.000822 8 H 0.000025 -0.000058 0.003273 -0.000028 9 H 0.000042 -0.000053 -0.002279 0.000023 10 C -0.049624 -0.052363 0.003951 -0.000068 11 C 0.396636 0.397007 -0.001532 0.000024 12 H 0.002265 -0.002728 -0.000068 0.000000 13 H 0.455051 -0.021466 0.001307 0.000027 14 H -0.021466 0.468720 0.000007 0.000000 15 C 0.001307 0.000007 5.255875 0.403812 16 H 0.000027 0.000000 0.403812 0.465904 Mulliken atomic charges: 1 1 C -0.428091 2 H 0.218522 3 H 0.208382 4 C -0.457393 5 C -0.457393 6 H 0.223987 7 H 0.224995 8 H 0.224995 9 H 0.223986 10 C -0.207486 11 C -0.428091 12 H 0.217085 13 H 0.218522 14 H 0.208382 15 C -0.207487 16 H 0.217085 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001187 4 C -0.008412 5 C -0.008412 10 C 0.009599 11 C -0.001187 15 C 0.009599 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 654.9960 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4556 Z= 0.0000 Tot= 0.4556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6949 YY= -38.4496 ZZ= -38.4988 XY= 0.0000 XZ= 2.1559 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1471 YY= 0.0982 ZZ= 0.0490 XY= 0.0000 XZ= 2.1559 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 2.3619 ZZZ= -0.0001 XYY= 0.0000 XXY= -4.9998 XXZ= -0.0001 XZZ= 0.0001 YZZ= -0.5493 YYZ= 0.0000 XYZ= 3.3123 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.7135 YYYY= -243.2089 ZZZZ= -130.5670 XXXY= 0.0000 XXXZ= 19.6768 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 5.0553 ZZZY= 0.0001 XXYY= -117.4579 XXZZ= -111.0525 YYZZ= -63.4222 XXYZ= 0.0001 YYXZ= -4.3234 ZZXY= -0.0001 N-N= 2.237654068800D+02 E-N=-9.857885669726D+02 KE= 2.312700430142D+02 1|1|UNPC-CHWS-265|FOpt|RHF|3-21G|C6H10|JL5810|04-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||1-5 hexadiene HF gauche 3-21G optimisation||0 ,1|C,-2.347382781,-1.3904301574,-7.3810844283|H,-2.3828824835,-2.36575 80481,-6.9377598532|H,-2.7030856001,-1.3146290232,-8.3911671975|C,-1.3 711005949,-0.2865853434,-5.3171103487|C,-1.4431638872,-1.5989494166,-4 .5158490306|H,-0.3488538313,0.0815352373,-5.3155284241|H,-1.9602960818 ,0.4610529065,-4.790941607|H,-1.3341440501,-1.3552305025,-3.4614849951 |H,-2.4334767875,-2.0329998979,-4.6225473357|C,-0.40188273,-2.64827816 82,-4.8464466241|C,0.5390655838,-2.5719879764,-5.7630691763|H,-0.45869 35245,-3.5307271428,-4.2313748581|H,0.6390250142,-1.7297766343,-6.4186 212|H,1.2442055988,-3.3692732141,-5.9032511039|C,-1.8786368114,-0.3392 270657,-6.7433942353|H,-1.8540682735,0.6097852369,-7.2523437922||Versi on=EM64W-G09RevC.01|State=1-A|HF=-231.6877162|RMSD=3.995e-009|RMSF=9.6 30e-006|Dipole=-0.0446828,0.092229,0.1470399|Quadrupole=-1.4857128,1.1 70394,0.3153188,0.119463,-0.5484692,-0.6520083|PG=C01 [X(C6H10)]||@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 13:02:17 2013.