Entering Link 1 = C:\G09W\l1.exe PID= 820. 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 06-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=700MW %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Physical\Diels-Alder TS\DA_TS_opt_try3_f rozen.chk -------------------------------------------------------------- # opt=(calcfc,modredundant,noeigen) hf/3-21g geom=connectivity -------------------------------------------------------------- 1/10=4,11=1,18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=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; 1/11=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; --------------------- DA_TS_opt_try3_frozen --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.73573 0.56286 0. C 0.73573 0.56286 0. H -1.19358 1.5517 0. H 1.19358 1.5517 0. C 1.54766 -0.50307 0. H 2.62726 -0.38693 0. H 1.17251 -1.52351 0. C -1.54766 -0.50307 0. H -2.62726 -0.38693 0. H -1.17251 -1.52351 0. C -0.63518 -1.76594 1.65756 H -1.25376 -1.64815 0.79247 H -1.07693 -1.77177 2.6321 C 0.70587 -1.90777 1.52318 H 1.32445 -2.02556 2.38827 H 1.14762 -1.90194 0.54865 The following ModRedundant input section has been read: B 5 14 F B 8 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4715 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3399 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3399 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0858 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0872 calculate D2E/DX2 analytically ! ! R8 R(5,14) 2.2365 frozen, calculate D2E/DX2 analyt! ! R9 R(7,16) 0.667 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0858 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0872 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.2749 frozen, calculate D2E/DX2 analyt! ! R13 R(10,12) 0.8063 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3552 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.8447 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 127.2969 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 117.8584 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 114.8447 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 127.2969 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 117.8584 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 121.1569 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 122.5179 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 116.3252 calculate D2E/DX2 analytically ! ! A10 A(5,7,16) 123.0534 calculate D2E/DX2 analytically ! ! A11 A(1,8,9) 121.1569 calculate D2E/DX2 analytically ! ! A12 A(1,8,10) 122.5179 calculate D2E/DX2 analytically ! ! A13 A(9,8,10) 116.3252 calculate D2E/DX2 analytically ! ! A14 A(8,10,12) 96.334 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 119.8865 calculate D2E/DX2 analytically ! ! A16 A(12,11,14) 120.2269 calculate D2E/DX2 analytically ! ! A17 A(13,11,14) 119.8865 calculate D2E/DX2 analytically ! ! A18 A(10,12,11) 138.8834 calculate D2E/DX2 analytically ! ! A19 A(11,14,15) 120.2269 calculate D2E/DX2 analytically ! ! A20 A(11,14,16) 119.8865 calculate D2E/DX2 analytically ! ! A21 A(15,14,16) 119.8865 calculate D2E/DX2 analytically ! ! A22 A(7,16,14) 140.1482 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -179.9999 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,4) -179.9999 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,5) 0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,10) -179.9999 calculate D2E/DX2 analytically ! ! D9 D(1,2,5,6) 180.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,5,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(4,2,5,6) 0.0001 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,7) -179.9999 calculate D2E/DX2 analytically ! ! D13 D(2,5,7,16) -101.0579 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,16) 78.9421 calculate D2E/DX2 analytically ! ! D15 D(5,7,16,14) 59.6787 calculate D2E/DX2 analytically ! ! D16 D(1,8,10,12) 98.5591 calculate D2E/DX2 analytically ! ! D17 D(9,8,10,12) -81.4409 calculate D2E/DX2 analytically ! ! D18 D(8,10,12,11) -109.6416 calculate D2E/DX2 analytically ! ! D19 D(13,11,12,10) 170.4194 calculate D2E/DX2 analytically ! ! D20 D(14,11,12,10) -9.5806 calculate D2E/DX2 analytically ! ! D21 D(12,11,14,15) -180.0 calculate D2E/DX2 analytically ! ! D22 D(12,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D23 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D24 D(13,11,14,16) -180.0 calculate D2E/DX2 analytically ! ! D25 D(11,14,16,7) 54.3997 calculate D2E/DX2 analytically ! ! D26 D(15,14,16,7) -125.6003 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 76 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735734 0.562855 -0.000001 2 6 0 0.735734 0.562855 0.000001 3 1 0 -1.193582 1.551702 -0.000002 4 1 0 1.193582 1.551702 0.000002 5 6 0 1.547657 -0.503067 0.000000 6 1 0 2.627264 -0.386928 0.000001 7 1 0 1.172508 -1.523505 -0.000002 8 6 0 -1.547657 -0.503067 0.000000 9 1 0 -2.627264 -0.386928 -0.000001 10 1 0 -1.172508 -1.523505 0.000002 11 6 0 -0.635177 -1.765942 1.657564 12 1 0 -1.253760 -1.648152 0.792475 13 1 0 -1.076931 -1.771772 2.632100 14 6 0 0.705865 -1.907770 1.523184 15 1 0 1.324448 -2.025561 2.388273 16 1 0 1.147620 -1.901941 0.548648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471468 0.000000 3 H 1.089699 2.167966 0.000000 4 H 2.167966 1.089699 2.387164 0.000000 5 C 2.519933 1.339929 3.425853 2.085053 0.000000 6 H 3.494545 2.116595 4.284525 2.411168 1.085836 7 H 2.827417 2.131589 3.880113 3.075279 1.087212 8 C 1.339929 2.519933 2.085053 3.425853 3.095314 9 H 2.116595 3.494545 2.411168 4.284525 4.176536 10 H 2.131589 2.827417 3.075279 3.880113 2.905270 11 C 2.860233 3.170206 3.750481 4.135050 3.017803 12 H 2.405186 3.078092 3.297076 4.105674 3.128446 13 H 3.534806 3.957800 4.241113 4.809225 3.927598 14 C 3.240724 2.902579 4.230360 3.811286 2.236491 15 H 4.080209 3.570760 4.984089 4.303228 2.841067 16 H 3.150120 2.558492 4.208312 3.497253 1.554958 6 7 8 9 10 6 H 0.000000 7 H 1.846110 0.000000 8 C 4.176536 2.905270 0.000000 9 H 5.254528 3.966116 1.085836 0.000000 10 H 3.966116 2.345016 1.087212 1.846110 0.000000 11 C 3.910590 2.464554 2.274861 2.935578 1.759265 12 H 4.157048 2.555451 1.423240 2.026134 0.806320 13 H 4.750452 3.471249 2.959585 3.353994 2.645507 14 C 2.885276 1.638753 3.061314 3.967720 2.448679 15 H 3.175892 2.445200 4.033711 4.899490 3.491517 16 H 2.187607 0.666971 3.085836 4.104391 2.413964 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 1.355200 2.107479 2.103938 0.000000 15 H 2.107479 3.055514 2.427032 1.070000 0.000000 16 H 2.103938 2.427032 3.050630 1.070000 1.852234 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 1.414544 -0.509289 -0.222414 2 6 0 1.152547 0.938310 -0.254572 3 1 0 2.294208 -0.827889 -0.781099 4 1 0 1.869169 1.520551 -0.833269 5 6 0 0.147631 1.594967 0.340703 6 1 0 0.049146 2.672544 0.250317 7 1 0 -0.609214 1.089872 0.935763 8 6 0 0.698754 -1.450136 0.408346 9 1 0 0.984720 -2.496748 0.365148 10 1 0 -0.191684 -1.217105 0.987006 11 6 0 -1.416019 -0.919777 -0.240843 12 1 0 -0.723879 -1.408781 0.412393 13 1 0 -1.890600 -1.472123 -1.024799 14 6 0 -1.693631 0.396735 -0.078688 15 1 0 -2.385771 0.885739 -0.731924 16 1 0 -1.219050 0.949081 0.705268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2959302 3.6792526 2.1721615 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 228.6111656122 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) = -231.236025537 A.U. after 15 cycles Convg = 0.3091D-08 -V/T = 1.9964 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.39D-02 8.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.51D-03 2.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 5.10D-05 1.81D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.30D-07 7.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.31D-09 4.74D-06. 5 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 6.16D-12 3.39D-07. Inverted reduced A of dimension 230 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -11.18244 -11.17906 -11.17580 -11.16532 -11.14242 Alpha occ. eigenvalues -- -11.13231 -1.13648 -1.05632 -1.03455 -0.89171 Alpha occ. eigenvalues -- -0.88351 -0.74489 -0.70292 -0.66419 -0.62289 Alpha occ. eigenvalues -- -0.59116 -0.55946 -0.53618 -0.47670 -0.42577 Alpha occ. eigenvalues -- -0.39278 -0.32597 -0.29752 Alpha virt. eigenvalues -- 0.11857 0.18008 0.25275 0.27235 0.29482 Alpha virt. eigenvalues -- 0.31982 0.32684 0.34739 0.37897 0.39293 Alpha virt. eigenvalues -- 0.42062 0.43405 0.46836 0.55046 0.58297 Alpha virt. eigenvalues -- 0.66515 0.72055 0.82443 0.86472 0.90409 Alpha virt. eigenvalues -- 0.96080 0.97539 0.97730 1.01882 1.04386 Alpha virt. eigenvalues -- 1.05921 1.07619 1.11124 1.11730 1.17097 Alpha virt. eigenvalues -- 1.18635 1.24907 1.25800 1.27731 1.31911 Alpha virt. eigenvalues -- 1.35309 1.37627 1.39048 1.42813 1.51353 Alpha virt. eigenvalues -- 1.54964 1.60465 1.63177 1.68392 1.75029 Alpha virt. eigenvalues -- 1.78043 1.80383 1.91368 2.08980 2.24108 Alpha virt. eigenvalues -- 2.39162 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.175985 0.362349 0.403116 -0.038171 -0.080163 0.002167 2 C 0.362349 5.161824 -0.035657 0.402643 0.510020 -0.037851 3 H 0.403116 -0.035657 0.444773 -0.001212 0.001956 -0.000036 4 H -0.038171 0.402643 -0.001212 0.452122 -0.043173 -0.002898 5 C -0.080163 0.510020 0.001956 -0.043173 5.651719 0.383765 6 H 0.002167 -0.037851 -0.000036 -0.002898 0.383765 0.442803 7 H -0.000897 -0.060002 0.000046 0.002581 0.486120 -0.027748 8 C 0.511688 -0.079526 -0.042381 0.002035 -0.012232 -0.000024 9 H -0.037230 0.001982 -0.002382 -0.000035 -0.000037 0.000001 10 H -0.047447 0.000728 0.002065 0.000016 -0.000902 -0.000043 11 C -0.016019 -0.009172 -0.000485 0.000121 0.008198 0.000137 12 H -0.013506 0.000512 -0.000431 0.000023 0.006781 -0.000038 13 H 0.000469 -0.000065 0.000025 -0.000005 -0.000547 0.000003 14 C -0.004993 -0.002366 0.000075 -0.000401 -0.253123 0.007086 15 H -0.000136 0.000112 -0.000002 0.000023 0.009018 -0.000641 16 H 0.001821 0.005923 0.000003 -0.000599 -0.200334 0.006922 7 8 9 10 11 12 1 C -0.000897 0.511688 -0.037230 -0.047447 -0.016019 -0.013506 2 C -0.060002 -0.079526 0.001982 0.000728 -0.009172 0.000512 3 H 0.000046 -0.042381 -0.002382 0.002065 -0.000485 -0.000431 4 H 0.002581 0.002035 -0.000035 0.000016 0.000121 0.000023 5 C 0.486120 -0.012232 -0.000037 -0.000902 0.008198 0.006781 6 H -0.027748 -0.000024 0.000001 -0.000043 0.000137 -0.000038 7 H 0.609775 0.001368 -0.000048 0.005055 0.012920 -0.000359 8 C 0.001368 5.650527 0.382628 0.478604 -0.211702 -0.212848 9 H -0.000048 0.382628 0.423096 -0.023412 0.005472 0.003281 10 H 0.005055 0.478604 -0.023412 0.575364 -0.177485 -0.107603 11 C 0.012920 -0.211702 0.005472 -0.177485 5.524648 0.537565 12 H -0.000359 -0.212848 0.003281 -0.107603 0.537565 0.729304 13 H -0.000570 0.007263 -0.000368 0.004888 0.391245 -0.028280 14 C -0.198711 0.013031 0.000182 0.011202 0.490935 -0.095123 15 H 0.005753 -0.000305 0.000000 -0.000407 -0.037238 0.003183 16 H -0.112501 0.004602 -0.000035 0.001653 -0.094266 -0.004128 13 14 15 16 1 C 0.000469 -0.004993 -0.000136 0.001821 2 C -0.000065 -0.002366 0.000112 0.005923 3 H 0.000025 0.000075 -0.000002 0.000003 4 H -0.000005 -0.000401 0.000023 -0.000599 5 C -0.000547 -0.253123 0.009018 -0.200334 6 H 0.000003 0.007086 -0.000641 0.006922 7 H -0.000570 -0.198711 0.005753 -0.112501 8 C 0.007263 0.013031 -0.000305 0.004602 9 H -0.000368 0.000182 0.000000 -0.000035 10 H 0.004888 0.011202 -0.000407 0.001653 11 C 0.391245 0.490935 -0.037238 -0.094266 12 H -0.028280 -0.095123 0.003183 -0.004128 13 H 0.456712 -0.040267 -0.003341 0.003533 14 C -0.040267 5.626223 0.386862 0.505578 15 H -0.003341 0.386862 0.442280 -0.027929 16 H 0.003533 0.505578 -0.027929 0.737849 Mulliken atomic charges: 1 1 C -0.219032 2 C -0.221454 3 H 0.230527 4 H 0.226929 5 C -0.467067 6 H 0.226395 7 H 0.277220 8 C -0.492729 9 H 0.246907 10 H 0.277724 11 C -0.424875 12 H 0.181667 13 H 0.209305 14 C -0.446191 15 H 0.222767 16 H 0.171907 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011495 2 C 0.005475 5 C 0.036548 8 C 0.031902 11 C -0.033903 14 C -0.051517 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.634257 2 C -0.636953 3 H 0.595016 4 H 0.586924 5 C -0.753353 6 H 0.612315 7 H 0.287825 8 C -0.779754 9 H 0.637461 10 H 0.269167 11 C -0.846544 12 H 0.203581 13 H 0.558467 14 C -0.826932 15 H 0.575905 16 H 0.151133 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.039241 2 C -0.050029 3 H 0.000000 4 H 0.000000 5 C 0.146787 6 H 0.000000 7 H 0.000000 8 C 0.126873 9 H 0.000000 10 H 0.000000 11 C -0.084495 12 H 0.000000 13 H 0.000000 14 C -0.099894 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 614.7890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3711 Y= -0.0631 Z= -0.0628 Tot= 0.3817 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5858 YY= -34.7937 ZZ= -41.1855 XY= -1.9873 XZ= -1.8041 YZ= -0.4210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3975 YY= 4.3946 ZZ= -1.9971 XY= -1.9873 XZ= -1.8041 YZ= -0.4210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.0352 YYY= -0.8797 ZZZ= -0.3158 XYY= 0.8979 XXY= 2.5657 XXZ= -10.5009 XZZ= -2.6353 YZZ= -0.4981 YYZ= -0.0602 XYZ= -1.9298 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -424.6429 YYYY= -321.7047 ZZZZ= -82.6793 XXXY= -9.4975 XXXZ= -0.5145 YYYX= -9.5258 YYYZ= -3.3515 ZZZX= -3.0139 ZZZY= 0.2992 XXYY= -125.5002 XXZZ= -80.5760 YYZZ= -75.8988 XXYZ= 0.8142 YYXZ= -2.9325 ZZXY= 0.7341 N-N= 2.286111656122D+02 E-N=-9.951150009752D+02 KE= 2.320612885213D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 60.120 -2.971 73.211 -6.202 0.096 32.976 Calling FoFJK, ICntrl= 100147 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 -0.001796023 0.004213839 -0.010757076 2 6 0.004622916 0.003999940 -0.009662116 3 1 0.004335064 -0.010134412 0.005919867 4 1 -0.005333234 -0.008860497 0.006580005 5 6 0.018697193 0.074299072 -0.071840703 6 1 -0.007745714 -0.001596636 0.002798603 7 1 0.037944984 0.180679398 -0.241507972 8 6 -0.011861124 0.062762270 -0.080095502 9 1 0.008966825 -0.003100892 0.003169514 10 1 -0.015826850 0.061478745 -0.169150011 11 6 0.049079558 -0.053965820 0.072278070 12 1 0.011477793 -0.075683520 0.173852396 13 1 -0.000890439 0.007800427 0.006274265 14 6 -0.064986939 -0.058322359 0.072648623 15 1 0.005478696 0.003463412 0.002890919 16 1 -0.032162706 -0.187032968 0.236601117 ------------------------------------------------------------------- Cartesian Forces: Max 0.241507972 RMS 0.078925474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.269201480 RMS 0.046692106 Search for a local minimum. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01099 -0.00540 0.01075 0.01456 0.02091 Eigenvalues --- 0.02499 0.02745 0.02914 0.03023 0.03160 Eigenvalues --- 0.03589 0.03913 0.04606 0.07033 0.09139 Eigenvalues --- 0.10072 0.11626 0.12054 0.12394 0.13658 Eigenvalues --- 0.14815 0.15415 0.16623 0.17591 0.20083 Eigenvalues --- 0.22370 0.27740 0.31478 0.35162 0.35934 Eigenvalues --- 0.36021 0.36955 0.37155 0.39542 0.40310 Eigenvalues --- 0.40702 0.51742 0.57071 0.60459 0.62249 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.79326044D-01 EMin=-1.09861477D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.05504737 RMS(Int)= 0.01051289 Iteration 2 RMS(Cart)= 0.00726386 RMS(Int)= 0.00284091 Iteration 3 RMS(Cart)= 0.00015544 RMS(Int)= 0.00283729 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00283729 Iteration 1 RMS(Cart)= 0.00100513 RMS(Int)= 0.00034222 Iteration 2 RMS(Cart)= 0.00021074 RMS(Int)= 0.00037063 Iteration 3 RMS(Cart)= 0.00004922 RMS(Int)= 0.00038499 Iteration 4 RMS(Cart)= 0.00001288 RMS(Int)= 0.00038908 Iteration 5 RMS(Cart)= 0.00000365 RMS(Int)= 0.00039022 Iteration 6 RMS(Cart)= 0.00000108 RMS(Int)= 0.00039054 Iteration 7 RMS(Cart)= 0.00000032 RMS(Int)= 0.00039063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78067 -0.02169 0.00000 -0.01902 -0.01930 2.76137 R2 2.05923 -0.01102 0.00000 -0.00779 -0.00779 2.05144 R3 2.53210 -0.01397 0.00000 -0.00644 -0.00747 2.52462 R4 2.05923 -0.01028 0.00000 -0.00808 -0.00808 2.05115 R5 2.53210 -0.01893 0.00000 -0.00971 -0.00901 2.52309 R6 2.05193 -0.00787 0.00000 -0.00621 -0.00621 2.04572 R7 2.05453 -0.02977 0.00000 -0.01836 -0.01626 2.03827 R8 4.22636 0.14136 0.00000 0.00000 0.00000 4.22636 R9 1.26039 0.26920 0.00000 0.14080 0.14292 1.40331 R10 2.05193 -0.00925 0.00000 -0.00460 -0.00460 2.04733 R11 2.05453 -0.00850 0.00000 -0.01525 -0.01126 2.04327 R12 4.29886 0.10512 0.00000 0.00000 0.00000 4.29886 R13 1.52372 0.18002 0.00000 0.16356 0.16894 1.69267 R14 2.02201 -0.01129 0.00000 -0.02251 -0.01619 2.00581 R15 2.02201 0.00604 0.00000 0.00280 0.00280 2.02480 R16 2.56096 -0.02170 0.00000 -0.01404 -0.01386 2.54710 R17 2.02201 0.00512 0.00000 0.00194 0.00194 2.02394 R18 2.02201 -0.02317 0.00000 -0.00803 -0.00678 2.01523 A1 2.00442 0.00360 0.00000 0.00698 0.00766 2.01208 A2 2.22175 -0.00654 0.00000 -0.01052 -0.01189 2.20986 A3 2.05702 0.00294 0.00000 0.00355 0.00423 2.06125 A4 2.00442 0.00535 0.00000 0.01236 0.01202 2.01644 A5 2.22175 -0.01301 0.00000 -0.02503 -0.02435 2.19740 A6 2.05702 0.00765 0.00000 0.01267 0.01233 2.06935 A7 2.11459 -0.00269 0.00000 0.00485 0.00377 2.11836 A8 2.13834 0.00693 0.00000 -0.01273 -0.01058 2.12776 A9 2.03026 -0.00424 0.00000 0.00788 0.00679 2.03705 A10 2.14769 -0.02902 0.00000 -0.00900 -0.00910 2.13859 A11 2.11459 -0.00673 0.00000 -0.01422 -0.01329 2.10129 A12 2.13834 0.01782 0.00000 0.03294 0.03080 2.16914 A13 2.03026 -0.01109 0.00000 -0.01872 -0.01773 2.01253 A14 1.68135 -0.00965 0.00000 0.03915 0.05529 1.73664 A15 2.09241 0.00389 0.00000 -0.00054 0.00090 2.09331 A16 2.09836 -0.00617 0.00000 0.00483 0.00107 2.09943 A17 2.09241 0.00228 0.00000 -0.00429 -0.00271 2.08970 A18 2.42397 0.00806 0.00000 -0.16784 -0.16744 2.25653 A19 2.09836 0.00048 0.00000 -0.00777 -0.00607 2.09229 A20 2.09241 0.00417 0.00000 0.03948 0.03606 2.12847 A21 2.09241 -0.00465 0.00000 -0.03171 -0.03003 2.06239 A22 2.44605 -0.02284 0.00000 -0.06518 -0.06849 2.37756 D1 0.00000 0.00296 0.00000 0.02398 0.02327 0.02327 D2 -3.14159 -0.00261 0.00000 0.02724 0.02508 -3.11651 D3 -3.14159 0.01239 0.00000 0.02096 0.02094 -3.12065 D4 0.00000 0.00682 0.00000 0.02422 0.02275 0.02275 D5 3.14159 -0.00899 0.00000 0.01356 0.01199 -3.12960 D6 0.00000 0.00076 0.00000 0.03826 0.03560 0.03560 D7 0.00000 0.00069 0.00000 0.01046 0.00960 0.00960 D8 -3.14159 0.01044 0.00000 0.03516 0.03321 -3.10838 D9 3.14159 0.00573 0.00000 -0.00073 0.00114 -3.14045 D10 0.00000 0.00868 0.00000 0.00831 0.00874 0.00874 D11 0.00000 0.00002 0.00000 0.00263 0.00299 0.00299 D12 -3.14159 0.00296 0.00000 0.01166 0.01059 -3.13100 D13 -1.76379 -0.00194 0.00000 -0.01746 -0.01377 -1.77756 D14 1.37780 0.00087 0.00000 -0.00883 -0.00650 1.37130 D15 1.04159 -0.01635 0.00000 -0.06870 -0.06261 0.97898 D16 1.72018 -0.01217 0.00000 0.08370 0.08223 1.80241 D17 -1.42141 -0.00286 0.00000 0.10729 0.10476 -1.31665 D18 -1.91361 0.00853 0.00000 0.16868 0.16314 -1.75047 D19 2.97438 -0.02061 0.00000 -0.17665 -0.17383 2.80055 D20 -0.16721 -0.01507 0.00000 -0.21758 -0.21535 -0.38256 D21 -3.14159 -0.00603 0.00000 0.03023 0.03169 -3.10990 D22 0.00000 -0.01163 0.00000 0.03839 0.04067 0.04067 D23 0.00000 -0.00050 0.00000 -0.01071 -0.00973 -0.00973 D24 3.14159 -0.00609 0.00000 -0.00255 -0.00076 3.14083 D25 0.94945 0.00639 0.00000 0.11965 0.12144 1.07089 D26 -2.19214 0.00082 0.00000 0.12778 0.13026 -2.06187 Item Value Threshold Converged? Maximum Force 0.237369 0.000450 NO RMS Force 0.040561 0.000300 NO Maximum Displacement 0.172115 0.001800 NO RMS Displacement 0.055543 0.001200 NO Predicted change in Energy=-7.265375D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714062 0.563867 0.006136 2 6 0 0.747039 0.577419 0.022384 3 1 0 -1.186943 1.540982 0.016625 4 1 0 1.205341 1.560375 0.065978 5 6 0 1.540407 -0.495869 -0.013256 6 1 0 2.618620 -0.400500 0.003299 7 1 0 1.142965 -1.497156 -0.066727 8 6 0 -1.500645 -0.515624 -0.022309 9 1 0 -2.578492 -0.408087 -0.043341 10 1 0 -1.137966 -1.534095 -0.005243 11 6 0 -0.657184 -1.763100 1.682793 12 1 0 -1.313382 -1.739231 0.848844 13 1 0 -1.054222 -1.719671 2.677048 14 6 0 0.671429 -1.896042 1.498791 15 1 0 1.324765 -1.948636 2.345832 16 1 0 1.104398 -1.943657 0.525390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461254 0.000000 3 H 1.085578 2.160734 0.000000 4 H 2.163496 1.085423 2.392872 0.000000 5 C 2.491194 1.335159 3.404129 2.084870 0.000000 6 H 3.469406 2.111754 4.272217 2.417915 1.082548 7 H 2.775189 2.113897 3.829582 3.061044 1.078608 8 C 1.335973 2.499765 2.080758 3.411734 3.041130 9 H 2.103151 3.469106 2.395595 4.266637 4.119945 10 H 2.140390 2.830636 3.075544 3.882255 2.872571 11 C 2.868656 3.194813 3.738143 4.138668 3.051535 12 H 2.524600 3.208619 3.386499 4.224245 3.230059 13 H 3.530443 3.945681 4.210383 4.762563 3.932878 14 C 3.193549 2.881580 4.178934 3.779528 2.236492 15 H 3.992952 3.480393 4.889920 4.186305 2.778908 16 H 3.140716 2.595485 4.201403 3.535461 1.605096 6 7 8 9 10 6 H 0.000000 7 H 1.839868 0.000000 8 C 4.120953 2.820293 0.000000 9 H 5.197327 3.877610 1.083402 0.000000 10 H 3.923907 2.282059 1.081254 1.828786 0.000000 11 C 3.925337 2.524299 2.274861 2.916680 1.770045 12 H 4.238842 2.632586 1.513667 2.041676 0.895721 13 H 4.730635 3.522137 2.989239 3.382923 2.690007 14 C 2.874838 1.682945 2.989515 3.892835 2.380553 15 H 3.091641 2.461164 3.955320 4.828753 3.429934 16 H 2.224136 0.742599 3.020844 4.030522 2.340408 11 12 13 14 15 11 C 0.000000 12 H 1.061431 0.000000 13 H 1.071480 1.846585 0.000000 14 C 1.347866 2.094396 2.096966 0.000000 15 H 2.098134 3.040501 2.412821 1.071025 0.000000 16 H 2.115503 2.447871 3.056050 1.066414 1.833738 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 1.291086 -0.742181 -0.226132 2 6 0 1.303438 0.718150 -0.276558 3 1 0 2.081939 -1.232135 -0.785574 4 1 0 2.086822 1.158659 -0.885166 5 6 0 0.450563 1.530505 0.352199 6 1 0 0.526979 2.606604 0.262292 7 1 0 -0.341728 1.151283 0.978186 8 6 0 0.417568 -1.509398 0.432024 9 1 0 0.509911 -2.588617 0.409229 10 1 0 -0.423763 -1.129240 0.994830 11 6 0 -1.576264 -0.665335 -0.265960 12 1 0 -1.083032 -1.311542 0.416517 13 1 0 -2.113967 -1.075271 -1.097163 14 6 0 -1.569973 0.667558 -0.065714 15 1 0 -2.094264 1.311244 -0.742383 16 1 0 -1.047403 1.113233 0.750088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3507952 3.6791795 2.2070390 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 229.1378133087 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) = -231.309385203 A.U. after 15 cycles Convg = 0.5265D-08 -V/T = 1.9969 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 -0.001535682 0.005098615 -0.011293784 2 6 0.003479249 0.004716228 -0.009145517 3 1 0.002928107 -0.007578275 0.004765358 4 1 -0.003768721 -0.006809247 0.005798164 5 6 0.020462027 0.065782869 -0.062321589 6 1 -0.005583359 -0.001620633 0.002401446 7 1 0.036587253 0.141437634 -0.175724929 8 6 -0.008985650 0.052895907 -0.068224614 9 1 0.006238559 -0.002748790 0.003344713 10 1 -0.002950705 0.057290550 -0.131475993 11 6 0.037260837 -0.049650092 0.067059622 12 1 -0.001367991 -0.067411267 0.131956916 13 1 -0.001107818 0.008205048 0.003514985 14 6 -0.052571966 -0.054700155 0.067764715 15 1 0.004403792 0.003600027 0.001437155 16 1 -0.033487932 -0.148508421 0.170143352 ------------------------------------------------------------------- Cartesian Forces: Max 0.175724929 RMS 0.061646549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.205014743 RMS 0.036739678 Search for a local minimum. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.34D-02 DEPred=-7.27D-02 R= 1.01D+00 SS= 1.41D+00 RLast= 5.06D-01 DXNew= 5.0454D-01 1.5176D+00 Trust test= 1.01D+00 RLast= 5.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.610 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08448559 RMS(Int)= 0.05594309 Iteration 2 RMS(Cart)= 0.05206212 RMS(Int)= 0.01933284 Iteration 3 RMS(Cart)= 0.00990934 RMS(Int)= 0.01697330 Iteration 4 RMS(Cart)= 0.00036513 RMS(Int)= 0.01697126 Iteration 5 RMS(Cart)= 0.00001284 RMS(Int)= 0.01697126 Iteration 6 RMS(Cart)= 0.00000064 RMS(Int)= 0.01697126 Iteration 1 RMS(Cart)= 0.00545560 RMS(Int)= 0.00189828 Iteration 2 RMS(Cart)= 0.00118029 RMS(Int)= 0.00206231 Iteration 3 RMS(Cart)= 0.00030229 RMS(Int)= 0.00215330 Iteration 4 RMS(Cart)= 0.00008638 RMS(Int)= 0.00218181 Iteration 5 RMS(Cart)= 0.00002585 RMS(Int)= 0.00219034 Iteration 6 RMS(Cart)= 0.00000786 RMS(Int)= 0.00219290 Iteration 7 RMS(Cart)= 0.00000240 RMS(Int)= 0.00219367 Iteration 8 RMS(Cart)= 0.00000073 RMS(Int)= 0.00219390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76137 -0.01519 -0.03860 0.00000 -0.03779 2.72358 R2 2.05144 -0.00805 -0.01558 0.00000 -0.01556 2.03588 R3 2.52462 -0.00864 -0.01495 0.00000 -0.02161 2.50302 R4 2.05115 -0.00752 -0.01616 0.00000 -0.01616 2.03499 R5 2.52309 -0.01228 -0.01802 0.00000 -0.01063 2.51246 R6 2.04572 -0.00567 -0.01242 0.00000 -0.01242 2.03330 R7 2.03827 -0.01830 -0.03252 0.00000 -0.02579 2.01248 R8 4.22636 0.11850 0.00000 0.00000 0.00000 4.22636 R9 1.40331 0.20501 0.28583 0.00000 0.29506 1.69837 R10 2.04733 -0.00654 -0.00920 0.00000 -0.00919 2.03814 R11 2.04327 -0.00607 -0.02252 0.00000 -0.00363 2.03964 R12 4.29886 0.09121 0.00000 0.00000 0.00000 4.29886 R13 1.69267 0.14324 0.33789 0.00000 0.36399 2.05666 R14 2.00581 -0.00693 -0.03239 0.00000 -0.00751 1.99831 R15 2.02480 0.00400 0.00559 0.00000 0.00561 2.03042 R16 2.54710 -0.01515 -0.02772 0.00000 -0.02814 2.51896 R17 2.02394 0.00365 0.00387 0.00000 0.00389 2.02783 R18 2.01523 -0.01384 -0.01355 0.00000 -0.01092 2.00431 A1 2.01208 0.00362 0.01533 0.00000 0.01841 2.03049 A2 2.20986 -0.00605 -0.02379 0.00000 -0.02995 2.17991 A3 2.06125 0.00245 0.00845 0.00000 0.01154 2.07278 A4 2.01644 0.00467 0.02404 0.00000 0.01854 2.03498 A5 2.19740 -0.01052 -0.04870 0.00000 -0.03769 2.15971 A6 2.06935 0.00586 0.02466 0.00000 0.01914 2.08849 A7 2.11836 -0.00176 0.00754 0.00000 -0.00146 2.11690 A8 2.12776 0.00560 -0.02117 0.00000 -0.00301 2.12474 A9 2.03705 -0.00385 0.01358 0.00000 0.00437 2.04141 A10 2.13859 -0.01894 -0.01819 0.00000 -0.01262 2.12598 A11 2.10129 -0.00479 -0.02658 0.00000 -0.01947 2.08182 A12 2.16914 0.01368 0.06160 0.00000 0.04462 2.21376 A13 2.01253 -0.00900 -0.03546 0.00000 -0.02666 1.98587 A14 1.73664 -0.00364 0.11058 0.00000 0.19496 1.93160 A15 2.09331 0.00207 0.00180 0.00000 0.01500 2.10831 A16 2.09943 -0.00404 0.00214 0.00000 -0.03089 2.06853 A17 2.08970 0.00211 -0.00543 0.00000 0.01042 2.10013 A18 2.25653 0.00437 -0.33488 0.00000 -0.32850 1.92803 A19 2.09229 0.00121 -0.01213 0.00000 0.00190 2.09419 A20 2.12847 0.00223 0.07212 0.00000 0.04395 2.17242 A21 2.06239 -0.00342 -0.06005 0.00000 -0.04624 2.01615 A22 2.37756 -0.01597 -0.13698 0.00000 -0.15115 2.22641 D1 0.02327 0.00236 0.04654 0.00000 0.04081 0.06408 D2 -3.11651 -0.00321 0.05015 0.00000 0.03422 -3.08229 D3 -3.12065 0.01072 0.04189 0.00000 0.04384 -3.07681 D4 0.02275 0.00515 0.04550 0.00000 0.03725 0.06000 D5 -3.12960 -0.00784 0.02398 0.00000 0.00719 -3.12242 D6 0.03560 -0.00134 0.07120 0.00000 0.05104 0.08664 D7 0.00960 0.00073 0.01921 0.00000 0.01029 0.01989 D8 -3.10838 0.00723 0.06643 0.00000 0.05414 -3.05424 D9 -3.14045 0.00545 0.00228 0.00000 0.01350 -3.12695 D10 0.00874 0.00773 0.01747 0.00000 0.02357 0.03230 D11 0.00299 -0.00027 0.00598 0.00000 0.00673 0.00972 D12 -3.13100 0.00201 0.02118 0.00000 0.01679 -3.11421 D13 -1.77756 -0.00140 -0.02753 0.00000 -0.01032 -1.78788 D14 1.37130 0.00077 -0.01301 0.00000 -0.00065 1.37064 D15 0.97898 -0.01291 -0.12523 0.00000 -0.09262 0.88636 D16 1.80241 -0.00780 0.16446 0.00000 0.14119 1.94360 D17 -1.31665 -0.00163 0.20951 0.00000 0.18296 -1.13369 D18 -1.75047 0.00950 0.32628 0.00000 0.28418 -1.46629 D19 2.80055 -0.01853 -0.34767 0.00000 -0.32829 2.47225 D20 -0.38256 -0.01457 -0.43069 0.00000 -0.40595 -0.78851 D21 -3.10990 -0.00414 0.06338 0.00000 0.06368 -3.04622 D22 0.04067 -0.00824 0.08133 0.00000 0.08758 0.12824 D23 -0.00973 -0.00019 -0.01947 0.00000 -0.01349 -0.02322 D24 3.14083 -0.00430 -0.00152 0.00000 0.01041 -3.13194 D25 1.07089 0.00676 0.24288 0.00000 0.24472 1.31561 D26 -2.06187 0.00270 0.26053 0.00000 0.26744 -1.79443 Item Value Threshold Converged? Maximum Force 0.179369 0.000450 NO RMS Force 0.031019 0.000300 NO Maximum Displacement 0.518642 0.001800 NO RMS Displacement 0.113823 0.001200 NO Predicted change in Energy=-1.016541D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673546 0.580555 0.025060 2 6 0 0.767223 0.600342 0.056844 3 1 0 -1.165532 1.538506 0.055756 4 1 0 1.233754 1.564279 0.170111 5 6 0 1.523058 -0.489200 -0.039454 6 1 0 2.596595 -0.430073 0.002322 7 1 0 1.097656 -1.455776 -0.176927 8 6 0 -1.415201 -0.515104 -0.037290 9 1 0 -2.489208 -0.423658 -0.074540 10 1 0 -1.066379 -1.535768 0.001792 11 6 0 -0.702340 -1.788108 1.708070 12 1 0 -1.379722 -2.013685 0.928015 13 1 0 -1.054398 -1.604601 2.706481 14 6 0 0.604682 -1.871379 1.459900 15 1 0 1.311511 -1.733729 2.255479 16 1 0 1.023914 -2.041626 0.500624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441255 0.000000 3 H 1.077341 2.148417 0.000000 4 H 2.150941 1.076873 2.402148 0.000000 5 C 2.444096 1.329534 3.368854 2.084320 0.000000 6 H 3.422821 2.100316 4.246382 2.421349 1.075975 7 H 2.706399 2.095580 3.760570 3.042974 1.064959 8 C 1.324540 2.452765 2.070822 3.373990 2.938374 9 H 2.077256 3.416165 2.370481 4.227552 4.012955 10 H 2.152599 2.815687 3.076346 3.863837 2.793241 11 C 2.905841 3.254359 3.743134 4.165606 3.113423 12 H 2.836211 3.493057 3.663983 4.495164 3.418506 13 H 3.479938 3.898801 4.113127 4.659464 3.927793 14 C 3.115222 2.846820 4.090549 3.723309 2.236492 15 H 3.777715 3.252404 4.656399 3.902776 2.619222 16 H 3.159646 2.691249 4.220062 3.627095 1.717806 6 7 8 9 10 6 H 0.000000 7 H 1.825107 0.000000 8 C 4.012892 2.686785 0.000000 9 H 5.086388 3.733811 1.078537 0.000000 10 H 3.826217 2.172875 1.079334 1.807501 0.000000 11 C 3.954340 2.627478 2.274861 2.869202 1.762835 12 H 4.379022 2.769397 1.782924 2.182719 1.088337 13 H 4.692732 3.601044 2.974131 3.344755 2.705591 14 C 2.858253 1.759247 2.856744 3.744670 2.243024 15 H 2.903046 2.457558 3.765209 4.646584 3.282173 16 H 2.306237 0.898739 2.927269 3.910327 2.207725 11 12 13 14 15 11 C 0.000000 12 H 1.057458 0.000000 13 H 1.074450 1.853679 0.000000 14 C 1.332977 2.059372 2.092290 0.000000 15 H 2.087633 3.013847 2.411970 1.073081 0.000000 16 H 2.121827 2.441498 3.062054 1.060636 1.804724 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 1.083626 -0.997989 -0.226717 2 6 0 1.442172 0.396040 -0.299840 3 1 0 1.708015 -1.681660 -0.777529 4 1 0 2.265666 0.648775 -0.946088 5 6 0 0.814761 1.356198 0.372554 6 1 0 1.107398 2.387304 0.278193 7 1 0 0.012724 1.140935 1.039290 8 6 0 0.058328 -1.481852 0.458154 9 1 0 -0.116787 -2.546060 0.464280 10 1 0 -0.690170 -0.914519 0.989985 11 6 0 -1.736671 -0.300881 -0.289027 12 1 0 -1.657979 -1.000830 0.499705 13 1 0 -2.226098 -0.561764 -1.209268 14 6 0 -1.340174 0.952665 -0.069389 15 1 0 -1.490168 1.702370 -0.822348 16 1 0 -0.844847 1.280362 0.809369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5272847 3.6283228 2.2644525 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 230.1667517961 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) = -231.416097014 A.U. after 15 cycles Convg = 0.3761D-08 -V/T = 1.9975 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 0.001114268 0.010090872 -0.011499421 2 6 0.004156864 0.004964818 -0.007687327 3 1 0.000295565 -0.002286771 0.002639284 4 1 -0.000199544 -0.002250582 0.004730143 5 6 0.021185482 0.052723586 -0.045873688 6 1 -0.000807419 -0.001868786 0.002429866 7 1 0.028844059 0.087019220 -0.102706440 8 6 -0.015544946 0.023326548 -0.040541948 9 1 0.001049502 -0.002446873 0.002748037 10 1 0.001878958 0.054685578 -0.085754916 11 6 0.023291547 -0.040415090 0.050791504 12 1 -0.012560518 -0.046503003 0.073402790 13 1 -0.002988027 0.005640638 -0.002954051 14 6 -0.022201546 -0.045897181 0.065813095 15 1 0.002309706 0.001559044 -0.000905765 16 1 -0.029823951 -0.098342018 0.095368839 ------------------------------------------------------------------- Cartesian Forces: Max 0.102706440 RMS 0.039940768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.129511325 RMS 0.024110648 Search for a local minimum. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.084 exceeds DXMaxT= 0.505 scaled by 0.930 Quartic linear search produced a step of 1.57474. Iteration 1 RMS(Cart)= 0.09825128 RMS(Int)= 0.11688943 Iteration 2 RMS(Cart)= 0.09039340 RMS(Int)= 0.06336282 Iteration 3 RMS(Cart)= 0.05260977 RMS(Int)= 0.04529997 Iteration 4 RMS(Cart)= 0.02040486 RMS(Int)= 0.04342381 Iteration 5 RMS(Cart)= 0.00147922 RMS(Int)= 0.04341671 Iteration 6 RMS(Cart)= 0.00014694 RMS(Int)= 0.04341665 Iteration 7 RMS(Cart)= 0.00001747 RMS(Int)= 0.04341665 Iteration 8 RMS(Cart)= 0.00000190 RMS(Int)= 0.04341665 Iteration 9 RMS(Cart)= 0.00000022 RMS(Int)= 0.04341665 Iteration 1 RMS(Cart)= 0.01025701 RMS(Int)= 0.00380658 Iteration 2 RMS(Cart)= 0.00246699 RMS(Int)= 0.00415414 Iteration 3 RMS(Cart)= 0.00069251 RMS(Int)= 0.00436212 Iteration 4 RMS(Cart)= 0.00020572 RMS(Int)= 0.00443053 Iteration 5 RMS(Cart)= 0.00006207 RMS(Int)= 0.00445153 Iteration 6 RMS(Cart)= 0.00001880 RMS(Int)= 0.00445790 Iteration 7 RMS(Cart)= 0.00000570 RMS(Int)= 0.00445982 Iteration 8 RMS(Cart)= 0.00000173 RMS(Int)= 0.00446041 Iteration 9 RMS(Cart)= 0.00000052 RMS(Int)= 0.00446058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72358 0.00091 -0.05951 0.00000 -0.04266 2.68092 R2 2.03588 -0.00209 -0.02451 0.00000 -0.02448 2.01140 R3 2.50302 0.00749 -0.03402 0.00000 -0.04335 2.45967 R4 2.03499 -0.00160 -0.02544 0.00000 -0.02544 2.00956 R5 2.51246 -0.00004 -0.01674 0.00000 0.00887 2.52133 R6 2.03330 -0.00081 -0.01956 0.00000 -0.01955 2.01375 R7 2.01248 -0.00355 -0.04062 0.00000 -0.04456 1.96792 R8 4.22636 0.08631 0.00000 0.00000 0.00000 4.22636 R9 1.69837 0.12951 0.46464 0.00000 0.47029 2.16866 R10 2.03814 -0.00135 -0.01448 0.00000 -0.01446 2.02367 R11 2.03964 -0.01141 -0.00571 0.00000 0.02656 2.06620 R12 4.29886 0.06700 0.00000 0.00000 0.00000 4.29886 R13 2.05666 0.08935 0.57319 0.00000 0.61845 2.67511 R14 1.99831 0.00454 -0.01182 0.00000 -0.00478 1.99353 R15 2.03042 -0.00080 0.00884 0.00000 0.00892 2.03934 R16 2.51896 0.00125 -0.04431 0.00000 -0.05608 2.46288 R17 2.02783 0.00105 0.00612 0.00000 0.00616 2.03399 R18 2.00431 -0.00406 -0.01719 0.00000 -0.02718 1.97713 A1 2.03049 0.00222 0.02899 0.00000 0.02347 2.05396 A2 2.17991 -0.00307 -0.04716 0.00000 -0.03833 2.14158 A3 2.07278 0.00085 0.01817 0.00000 0.01435 2.08713 A4 2.03498 0.00193 0.02920 0.00000 0.00119 2.03617 A5 2.15971 -0.00254 -0.05936 0.00000 -0.00416 2.15555 A6 2.08849 0.00058 0.03015 0.00000 0.00234 2.09083 A7 2.11690 -0.00090 -0.00229 0.00000 -0.02763 2.08927 A8 2.12474 0.00492 -0.00475 0.00000 0.04655 2.17129 A9 2.04141 -0.00403 0.00688 0.00000 -0.01933 2.02208 A10 2.12598 -0.00640 -0.01987 0.00000 0.01913 2.14510 A11 2.08182 0.00071 -0.03066 0.00000 -0.01662 2.06521 A12 2.21376 0.00279 0.07026 0.00000 0.02816 2.24192 A13 1.98587 -0.00354 -0.04199 0.00000 -0.01728 1.96859 A14 1.93160 -0.00457 0.30701 0.00000 0.45415 2.38574 A15 2.10831 -0.00534 0.02362 0.00000 0.05195 2.16026 A16 2.06853 0.00540 -0.04865 0.00000 -0.12172 1.94682 A17 2.10013 0.00008 0.01641 0.00000 0.06011 2.16023 A18 1.92803 0.00636 -0.51730 0.00000 -0.51877 1.40927 A19 2.09419 0.00570 0.00299 0.00000 0.04435 2.13854 A20 2.17242 -0.00710 0.06920 0.00000 -0.01881 2.15360 A21 2.01615 0.00144 -0.07281 0.00000 -0.02878 1.98737 A22 2.22641 -0.01101 -0.23803 0.00000 -0.25724 1.96917 D1 0.06408 0.00007 0.06426 0.00000 0.05181 0.11589 D2 -3.08229 -0.00624 0.05389 0.00000 0.01803 -3.06426 D3 -3.07681 0.00774 0.06903 0.00000 0.08551 -2.99130 D4 0.06000 0.00142 0.05866 0.00000 0.05173 0.11173 D5 -3.12242 -0.00893 0.01131 0.00000 -0.04436 3.11641 D6 0.08664 -0.00789 0.08038 0.00000 0.02953 0.11617 D7 0.01989 -0.00110 0.01620 0.00000 -0.01004 0.00985 D8 -3.05424 -0.00006 0.08526 0.00000 0.06385 -2.99039 D9 -3.12695 0.00548 0.02126 0.00000 0.04626 -3.08069 D10 0.03230 0.00635 0.03711 0.00000 0.06526 0.09756 D11 0.00972 -0.00101 0.01060 0.00000 0.01146 0.02119 D12 -3.11421 -0.00014 0.02644 0.00000 0.03046 -3.08374 D13 -1.78788 -0.00101 -0.01626 0.00000 0.00662 -1.78126 D14 1.37064 -0.00020 -0.00103 0.00000 0.02507 1.39572 D15 0.88636 -0.01339 -0.14585 0.00000 -0.09352 0.79284 D16 1.94360 -0.00640 0.22234 0.00000 0.13380 2.07739 D17 -1.13369 -0.00553 0.28812 0.00000 0.20442 -0.92927 D18 -1.46629 0.00341 0.44751 0.00000 0.31748 -1.14880 D19 2.47225 -0.01419 -0.51697 0.00000 -0.45324 2.01901 D20 -0.78851 -0.01287 -0.63926 0.00000 -0.51860 -1.30711 D21 -3.04622 -0.00181 0.10027 0.00000 0.05978 -2.98644 D22 0.12824 -0.00320 0.13791 0.00000 0.12455 0.25279 D23 -0.02322 -0.00087 -0.02124 0.00000 -0.00615 -0.02937 D24 -3.13194 -0.00226 0.01639 0.00000 0.05862 -3.07333 D25 1.31561 0.00189 0.38537 0.00000 0.33875 1.65436 D26 -1.79443 0.00048 0.42115 0.00000 0.39720 -1.39723 Item Value Threshold Converged? Maximum Force 0.112101 0.000450 NO RMS Force 0.019349 0.000300 NO Maximum Displacement 1.022531 0.001800 NO RMS Displacement 0.198075 0.001200 NO Predicted change in Energy=-6.148056D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632442 0.641920 0.044809 2 6 0 0.785924 0.618292 0.063023 3 1 0 -1.111656 1.591744 0.078121 4 1 0 1.276744 1.548732 0.218650 5 6 0 1.505547 -0.498471 -0.060059 6 1 0 2.567387 -0.453730 0.017794 7 1 0 1.104198 -1.437766 -0.262813 8 6 0 -1.353668 -0.441450 0.027354 9 1 0 -2.419898 -0.342312 0.038009 10 1 0 -1.023817 -1.479487 0.123128 11 6 0 -0.749038 -1.896524 1.668138 12 1 0 -1.252107 -2.554785 1.015073 13 1 0 -1.203468 -1.453946 2.541195 14 6 0 0.530064 -1.861511 1.420634 15 1 0 1.230742 -1.359248 2.065070 16 1 0 0.957553 -2.240482 0.544118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418679 0.000000 3 H 1.064387 2.132755 0.000000 4 H 2.120735 1.063411 2.392917 0.000000 5 C 2.425384 1.334229 3.352289 2.078718 0.000000 6 H 3.382319 2.079637 4.209864 2.390807 1.065629 7 H 2.726838 2.105907 3.768842 3.029975 1.041378 8 C 1.301600 2.387923 2.048176 3.304010 2.861119 9 H 2.040529 3.346742 2.335311 4.156181 3.929774 10 H 2.158629 2.771182 3.072816 3.804184 2.719123 11 C 3.015376 3.355117 3.850670 4.251424 3.166129 12 H 3.397694 3.889523 4.253388 4.885512 3.604025 13 H 3.309179 3.793835 3.918084 4.534505 3.875334 14 C 3.084069 2.838661 4.052474 3.692161 2.236492 15 H 3.399645 2.848986 4.259477 3.444957 2.309248 16 H 3.329510 2.904049 4.380038 3.816537 1.923520 6 7 8 9 10 6 H 0.000000 7 H 1.785494 0.000000 8 C 3.921085 2.667947 0.000000 9 H 4.988570 3.702670 1.070883 0.000000 10 H 3.736310 2.163131 1.093387 1.802625 0.000000 11 C 3.975420 2.715422 2.274861 2.804402 1.623724 12 H 4.471860 2.903945 2.334971 2.685782 1.415609 13 H 4.646216 3.631534 2.714241 2.996894 2.424866 14 C 2.846136 1.828437 2.739753 3.594704 2.060099 15 H 2.607282 2.332641 3.416696 4.297710 2.978025 16 H 2.461922 1.147604 2.974105 3.907221 2.163833 11 12 13 14 15 11 C 0.000000 12 H 1.054931 0.000000 13 H 1.079171 1.882355 0.000000 14 C 1.303298 1.954800 2.104020 0.000000 15 H 2.089438 2.948956 2.482144 1.076343 0.000000 16 H 2.072241 2.281049 3.045811 1.046253 1.778903 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 1.058436 -1.064002 -0.174204 2 6 0 1.494620 0.283028 -0.263112 3 1 0 1.646355 -1.807173 -0.658937 4 1 0 2.323311 0.475167 -0.901230 5 6 0 0.896463 1.294124 0.369392 6 1 0 1.240930 2.290789 0.215876 7 1 0 0.113530 1.183506 1.047069 8 6 0 -0.037383 -1.409450 0.437360 9 1 0 -0.312219 -2.444455 0.441760 10 1 0 -0.809478 -0.764362 0.865408 11 6 0 -1.826708 -0.191936 -0.263332 12 1 0 -2.192386 -0.539366 0.663195 13 1 0 -2.057369 -0.654235 -1.210794 14 6 0 -1.256177 0.973950 -0.145898 15 1 0 -0.946561 1.555188 -0.997258 16 1 0 -0.981613 1.390661 0.773674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8052363 3.5208689 2.2701529 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 231.3166283360 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) = -231.483167677 A.U. after 15 cycles Convg = 0.6361D-08 -V/T = 1.9970 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 0.010509089 0.019296744 -0.006062900 2 6 0.017048346 -0.005896539 -0.009319058 3 1 -0.003126902 0.007078664 0.001094736 4 1 0.006731849 0.006066313 0.004102491 5 6 0.016659174 0.059896873 -0.031727490 6 1 0.007958101 -0.001973747 0.003426114 7 1 0.008049706 0.033842312 -0.057935499 8 6 -0.046419298 -0.027247836 -0.022580246 9 1 -0.006657268 -0.001546154 0.000376859 10 1 -0.014201093 0.059817370 -0.065181449 11 6 0.011634444 -0.035617837 0.054888204 12 1 -0.027625465 -0.017033820 0.018336547 13 1 -0.001468538 -0.004379779 -0.009234565 14 6 0.033500396 -0.023363717 0.079433485 15 1 -0.001881844 -0.007002577 0.000910743 16 1 -0.010710696 -0.061936267 0.039472031 ------------------------------------------------------------------- Cartesian Forces: Max 0.079433485 RMS 0.029419566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.072699474 RMS 0.021349299 Search for a local minimum. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00870 -0.00452 0.01029 0.01517 0.02041 Eigenvalues --- 0.02306 0.02666 0.02858 0.03003 0.03168 Eigenvalues --- 0.03352 0.03540 0.04425 0.05839 0.07791 Eigenvalues --- 0.08513 0.10141 0.11660 0.12056 0.12429 Eigenvalues --- 0.13787 0.15237 0.15747 0.17658 0.17834 Eigenvalues --- 0.20088 0.23085 0.31031 0.33292 0.34616 Eigenvalues --- 0.35935 0.36183 0.37032 0.37357 0.39579 Eigenvalues --- 0.40319 0.41003 0.57426 0.61374 0.62823 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.62411302D-02 EMin=-8.69550877D-03 Quartic linear search produced a step of 0.07516. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.07593463 RMS(Int)= 0.01252965 Iteration 2 RMS(Cart)= 0.01728859 RMS(Int)= 0.00258499 Iteration 3 RMS(Cart)= 0.00023944 RMS(Int)= 0.00257787 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00257787 Iteration 1 RMS(Cart)= 0.00106937 RMS(Int)= 0.00036399 Iteration 2 RMS(Cart)= 0.00023477 RMS(Int)= 0.00039612 Iteration 3 RMS(Cart)= 0.00006545 RMS(Int)= 0.00041524 Iteration 4 RMS(Cart)= 0.00002016 RMS(Int)= 0.00042172 Iteration 5 RMS(Cart)= 0.00000637 RMS(Int)= 0.00042379 Iteration 6 RMS(Cart)= 0.00000202 RMS(Int)= 0.00042445 Iteration 7 RMS(Cart)= 0.00000064 RMS(Int)= 0.00042465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68092 0.02925 -0.00321 -0.00759 -0.01077 2.67015 R2 2.01140 0.00776 -0.00184 -0.00458 -0.00642 2.00498 R3 2.45967 0.04380 -0.00326 0.01603 0.01317 2.47284 R4 2.00956 0.00902 -0.00191 -0.00097 -0.00288 2.00668 R5 2.52133 0.00035 0.00067 -0.00347 -0.00332 2.51800 R6 2.01375 0.00810 -0.00147 0.00169 0.00023 2.01397 R7 1.96792 0.01093 -0.00335 -0.01443 -0.01911 1.94881 R8 4.22636 0.06666 0.00000 0.00000 0.00000 4.22636 R9 2.16866 0.07270 0.03535 0.25886 0.29471 2.46337 R10 2.02367 0.00649 -0.00109 -0.00448 -0.00557 2.01810 R11 2.06620 -0.04037 0.00200 -0.12134 -0.11370 1.95250 R12 4.29886 0.06204 0.00000 0.00000 0.00000 4.29886 R13 2.67511 0.03803 0.04648 0.16967 0.22214 2.89725 R14 1.99353 0.03201 -0.00036 -0.06603 -0.06609 1.92744 R15 2.03934 -0.00865 0.00067 -0.00196 -0.00129 2.03805 R16 2.46288 0.04319 -0.00422 0.02721 0.02326 2.48614 R17 2.03399 -0.00395 0.00046 -0.00061 -0.00014 2.03385 R18 1.97713 0.01203 -0.00204 -0.02067 -0.02130 1.95583 A1 2.05396 -0.00543 0.00176 0.02115 0.02094 2.07490 A2 2.14158 0.00935 -0.00288 -0.03777 -0.03858 2.10300 A3 2.08713 -0.00411 0.00108 0.01501 0.01447 2.10160 A4 2.03617 -0.00143 0.00009 0.00683 0.00569 2.04186 A5 2.15555 0.00881 -0.00031 -0.00251 -0.00148 2.15406 A6 2.09083 -0.00760 0.00018 -0.00603 -0.00729 2.08353 A7 2.08927 0.00132 -0.00208 -0.02006 -0.02271 2.06656 A8 2.17129 0.00095 0.00350 0.07426 0.07882 2.25011 A9 2.02208 -0.00227 -0.00145 -0.05442 -0.05638 1.96571 A10 2.14510 0.00444 0.00144 -0.14225 -0.14074 2.00436 A11 2.06521 0.00835 -0.00125 0.02443 0.02136 2.08656 A12 2.24192 -0.01447 0.00212 -0.03834 -0.03347 2.20845 A13 1.96859 0.00626 -0.00130 0.01820 0.01545 1.98404 A14 2.38574 -0.02074 0.03413 -0.27242 -0.22982 2.15592 A15 2.16026 -0.01623 0.00390 -0.04754 -0.04116 2.11911 A16 1.94682 0.02414 -0.00915 0.07454 0.06060 2.00742 A17 2.16023 -0.00808 0.00452 -0.02416 -0.01744 2.14279 A18 1.40927 0.03467 -0.03899 0.13551 0.10162 1.51089 A19 2.13854 0.00783 0.00333 -0.00501 -0.00106 2.13748 A20 2.15360 -0.01800 -0.00141 -0.02988 -0.03270 2.12091 A21 1.98737 0.01002 -0.00216 0.03635 0.03489 2.02226 A22 1.96917 -0.00495 -0.01933 -0.00523 -0.01899 1.95018 D1 0.11589 -0.00364 0.00389 -0.02763 -0.02507 0.09082 D2 -3.06426 -0.01044 0.00135 -0.07932 -0.07996 3.13896 D3 -2.99130 0.00308 0.00643 0.02653 0.03219 -2.95911 D4 0.11173 -0.00373 0.00389 -0.02516 -0.02270 0.08903 D5 3.11641 -0.01214 -0.00333 -0.06610 -0.07135 3.04506 D6 0.11617 -0.01407 0.00222 -0.10848 -0.10857 0.00760 D7 0.00985 -0.00528 -0.00075 -0.01104 -0.01330 -0.00346 D8 -2.99039 -0.00721 0.00480 -0.05342 -0.05053 -3.04092 D9 -3.08069 0.00421 0.00348 0.03359 0.03646 -3.04423 D10 0.09756 0.00398 0.00490 0.04229 0.04642 0.14398 D11 0.02119 -0.00265 0.00086 -0.01937 -0.01940 0.00179 D12 -3.08374 -0.00288 0.00229 -0.01067 -0.00944 -3.09318 D13 -1.78126 -0.00388 0.00050 -0.01331 -0.01418 -1.79544 D14 1.39572 -0.00417 0.00188 -0.00544 -0.00514 1.39058 D15 0.79284 -0.02639 -0.00703 -0.01679 -0.02378 0.76906 D16 2.07739 -0.01490 0.01006 -0.05454 -0.04806 2.02934 D17 -0.92927 -0.01701 0.01536 -0.09572 -0.08409 -1.01336 D18 -1.14880 -0.01655 0.02386 0.02494 0.03652 -1.11228 D19 2.01901 -0.01422 -0.03406 0.00339 -0.03174 1.98727 D20 -1.30711 -0.01562 -0.03898 0.01857 -0.02071 -1.32782 D21 -2.98644 -0.00306 0.00449 -0.01335 -0.00992 -2.99637 D22 0.25279 -0.00155 0.00936 -0.03465 -0.02785 0.22494 D23 -0.02937 -0.00547 -0.00046 -0.00109 -0.00152 -0.03089 D24 -3.07333 -0.00396 0.00441 -0.02239 -0.01944 -3.09277 D25 1.65436 -0.02130 0.02546 -0.15240 -0.12623 1.52814 D26 -1.39723 -0.01996 0.02985 -0.17028 -0.14149 -1.53872 Item Value Threshold Converged? Maximum Force 0.060768 0.000450 NO RMS Force 0.017799 0.000300 NO Maximum Displacement 0.352175 0.001800 NO RMS Displacement 0.087657 0.001200 NO Predicted change in Energy=-5.511884D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661255 0.651782 0.046046 2 6 0 0.750743 0.600423 0.057917 3 1 0 -1.141111 1.588940 0.177107 4 1 0 1.263894 1.502137 0.284172 5 6 0 1.445421 -0.526296 -0.095071 6 1 0 2.504572 -0.488053 0.016980 7 1 0 1.107265 -1.466178 -0.351541 8 6 0 -1.365218 -0.449260 -0.021037 9 1 0 -2.428919 -0.400107 0.060263 10 1 0 -0.996429 -1.413498 -0.063235 11 6 0 -0.714929 -1.849461 1.649757 12 1 0 -1.241802 -2.462439 1.027681 13 1 0 -1.185146 -1.361141 2.488552 14 6 0 0.589011 -1.868098 1.475924 15 1 0 1.268530 -1.372031 2.147133 16 1 0 1.017440 -2.305744 0.641596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412981 0.000000 3 H 1.060992 2.137869 0.000000 4 H 2.118020 1.061888 2.408952 0.000000 5 C 2.417822 1.332471 3.352380 2.071550 0.000000 6 H 3.364897 2.064552 4.198874 2.360409 1.065748 7 H 2.787740 2.136727 3.829936 3.039664 1.031264 8 C 1.308571 2.363336 2.060035 3.288364 2.812669 9 H 2.057014 3.333363 2.372427 4.159993 3.879505 10 H 2.095153 2.668926 3.015515 3.705494 2.598225 11 C 2.971698 3.268651 3.764695 4.124776 3.076086 12 H 3.316477 3.780450 4.140929 4.748599 3.497197 13 H 3.208139 3.674695 3.748025 4.365255 3.780470 14 C 3.155553 2.851402 4.078157 3.637888 2.236492 15 H 3.497779 2.919503 4.295896 3.425126 2.402922 16 H 3.452485 2.976174 4.477014 3.832551 1.972886 6 7 8 9 10 6 H 0.000000 7 H 1.744994 0.000000 8 C 3.870172 2.693794 0.000000 9 H 4.934465 3.716273 1.067935 0.000000 10 H 3.622139 2.124011 1.033219 1.759046 0.000000 11 C 3.858054 2.733586 2.274861 2.750433 1.789874 12 H 4.353738 2.900501 2.273309 2.568727 1.533161 13 H 4.526033 3.651343 2.676189 2.892602 2.559291 14 C 2.775323 1.941586 2.841304 3.642389 2.255946 15 H 2.616633 2.505642 3.533992 4.355548 3.165042 16 H 2.430166 1.303557 3.092357 3.980802 2.312694 11 12 13 14 15 11 C 0.000000 12 H 1.019959 0.000000 13 H 1.078488 1.830358 0.000000 14 C 1.315608 1.976371 2.104770 0.000000 15 H 2.099865 2.957014 2.477340 1.076267 0.000000 16 H 2.055647 2.297344 3.025708 1.034982 1.789276 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 1.198381 -0.924498 -0.207373 2 6 0 1.413576 0.470526 -0.271523 3 1 0 1.817841 -1.565591 -0.782675 4 1 0 2.139328 0.814758 -0.966068 5 6 0 0.688433 1.357012 0.409498 6 1 0 0.859417 2.394127 0.233494 7 1 0 -0.020411 1.190085 1.139690 8 6 0 0.187872 -1.410150 0.467438 9 1 0 -0.012947 -2.458488 0.433615 10 1 0 -0.521509 -0.868375 0.987824 11 6 0 -1.730393 -0.423487 -0.254883 12 1 0 -2.011133 -0.855717 0.625275 13 1 0 -1.853429 -0.934590 -1.196570 14 6 0 -1.410717 0.850013 -0.172238 15 1 0 -1.224291 1.456515 -1.041578 16 1 0 -1.255772 1.310781 0.741476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7227476 3.5718443 2.3064271 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 231.3960195937 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) = -231.526391815 A.U. after 15 cycles Convg = 0.3376D-08 -V/T = 1.9972 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 0.005880796 0.009803445 -0.005329777 2 6 0.011910437 -0.003399211 -0.009460905 3 1 -0.004000123 0.008602107 0.001240011 4 1 0.007527880 0.006707605 0.002869445 5 6 0.028539070 0.054565549 -0.018796445 6 1 0.009041369 -0.000441081 0.002712959 7 1 -0.009707889 0.011649968 -0.048795768 8 6 -0.048674994 0.015218284 -0.012362458 9 1 -0.007660722 -0.000881014 -0.001752505 10 1 0.005694377 0.003868754 -0.047416994 11 6 0.026176302 -0.005991159 0.062946286 12 1 -0.036658504 -0.032654667 -0.005374865 13 1 -0.000093492 -0.004159980 -0.006565306 14 6 0.009872795 -0.005241967 0.065287334 15 1 -0.002008517 -0.005983328 -0.000108485 16 1 0.004161217 -0.051663303 0.020907473 ------------------------------------------------------------------- Cartesian Forces: Max 0.065287334 RMS 0.023846069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.054243087 RMS 0.016713406 Search for a local minimum. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.32D-02 DEPred=-5.51D-02 R= 7.84D-01 SS= 1.41D+00 RLast= 5.85D-01 DXNew= 8.4853D-01 1.7563D+00 Trust test= 7.84D-01 RLast= 5.85D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.06801 -0.00467 0.01085 0.01529 0.02154 Eigenvalues --- 0.02426 0.02721 0.02871 0.03004 0.03148 Eigenvalues --- 0.03522 0.03609 0.04336 0.05759 0.07155 Eigenvalues --- 0.08889 0.10306 0.11663 0.12138 0.12639 Eigenvalues --- 0.13689 0.14659 0.15283 0.16717 0.18233 Eigenvalues --- 0.20071 0.23680 0.30228 0.32393 0.35614 Eigenvalues --- 0.35930 0.36617 0.37053 0.37188 0.40196 Eigenvalues --- 0.40400 0.41794 0.53787 0.58534 0.61730 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.94866917D-02 EMin=-6.80065694D-02 Quartic linear search produced a step of 1.01017. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.830 Iteration 1 RMS(Cart)= 0.15332412 RMS(Int)= 0.05646226 Iteration 2 RMS(Cart)= 0.04448920 RMS(Int)= 0.01864717 Iteration 3 RMS(Cart)= 0.01524185 RMS(Int)= 0.00925685 Iteration 4 RMS(Cart)= 0.00019323 RMS(Int)= 0.00925423 Iteration 5 RMS(Cart)= 0.00000517 RMS(Int)= 0.00925423 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00925423 Iteration 1 RMS(Cart)= 0.00387843 RMS(Int)= 0.00148806 Iteration 2 RMS(Cart)= 0.00101372 RMS(Int)= 0.00162940 Iteration 3 RMS(Cart)= 0.00028853 RMS(Int)= 0.00171535 Iteration 4 RMS(Cart)= 0.00008387 RMS(Int)= 0.00174335 Iteration 5 RMS(Cart)= 0.00002450 RMS(Int)= 0.00175175 Iteration 6 RMS(Cart)= 0.00000717 RMS(Int)= 0.00175423 Iteration 7 RMS(Cart)= 0.00000210 RMS(Int)= 0.00175495 Iteration 8 RMS(Cart)= 0.00000061 RMS(Int)= 0.00175517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67015 0.02922 -0.01088 0.17751 0.16283 2.83298 R2 2.00498 0.00956 -0.00648 0.05773 0.05125 2.05623 R3 2.47284 0.03517 0.01331 0.16867 0.19019 2.66303 R4 2.00668 0.00995 -0.00291 0.06350 0.06059 2.06727 R5 2.51800 0.00380 -0.00336 -0.00128 -0.01675 2.50125 R6 2.01397 0.00925 0.00023 0.05112 0.05135 2.06532 R7 1.94881 0.02499 -0.01931 0.16691 0.15089 2.09969 R8 4.22636 0.05340 0.00000 0.00000 0.00000 4.22636 R9 2.46337 0.05077 0.29770 0.27354 0.58573 3.04909 R10 2.01810 0.00746 -0.00563 0.04141 0.03578 2.05388 R11 1.95250 0.01100 -0.11486 -0.02042 -0.13071 1.82179 R12 4.29886 0.04819 0.00000 0.00000 0.00000 4.29887 R13 2.89725 0.02451 0.22440 0.16616 0.39167 3.28893 R14 1.92744 0.05424 -0.06676 0.40453 0.33094 2.25839 R15 2.03805 -0.00695 -0.00130 -0.04225 -0.04355 1.99450 R16 2.48614 0.02836 0.02350 0.13942 0.16701 2.65315 R17 2.03385 -0.00409 -0.00014 -0.02891 -0.02904 2.00481 R18 1.95583 0.02245 -0.02152 0.14305 0.13200 2.08783 A1 2.07490 -0.00751 0.02115 -0.07644 -0.06167 2.01323 A2 2.10300 0.01294 -0.03897 0.12291 0.09372 2.19673 A3 2.10160 -0.00573 0.01462 -0.04598 -0.03701 2.06459 A4 2.04186 -0.00085 0.00575 -0.02801 -0.01694 2.02492 A5 2.15406 0.00788 -0.00150 0.07121 0.05588 2.20994 A6 2.08353 -0.00739 -0.00737 -0.04325 -0.04538 2.03816 A7 2.06656 0.00348 -0.02294 0.02767 0.01177 2.07833 A8 2.25011 -0.00624 0.07962 -0.08446 -0.01770 2.23241 A9 1.96571 0.00271 -0.05695 0.05575 0.00469 1.97039 A10 2.00436 0.00022 -0.14217 0.13330 0.00418 2.00855 A11 2.08656 0.00610 0.02157 0.03150 0.03986 2.12642 A12 2.20845 -0.01022 -0.03381 -0.08613 -0.09313 2.11532 A13 1.98404 0.00450 0.01560 0.05421 0.05609 2.04013 A14 2.15592 -0.01611 -0.23216 0.14082 -0.08714 2.06878 A15 2.11911 -0.01105 -0.04157 -0.09275 -0.12826 1.99085 A16 2.00742 0.01604 0.06122 0.12118 0.16858 2.17600 A17 2.14279 -0.00507 -0.01762 -0.04214 -0.05495 2.08784 A18 1.51089 0.01323 0.10265 -0.25991 -0.14076 1.37013 A19 2.13748 0.00401 -0.00107 0.09014 0.08939 2.22687 A20 2.12091 -0.00789 -0.03303 -0.13122 -0.16544 1.95547 A21 2.02226 0.00402 0.03524 0.04076 0.07653 2.09879 A22 1.95018 -0.00747 -0.01919 -0.31376 -0.31292 1.63726 D1 0.09082 -0.00247 -0.02533 0.02669 0.00224 0.09305 D2 3.13896 -0.00739 -0.08078 0.02338 -0.06292 3.07604 D3 -2.95911 0.00159 0.03252 0.02316 0.05465 -2.90446 D4 0.08903 -0.00333 -0.02293 0.01985 -0.01051 0.07852 D5 3.04506 -0.00671 -0.07207 -0.01124 -0.07855 2.96651 D6 0.00760 -0.01184 -0.10968 -0.00955 -0.12596 -0.11836 D7 -0.00346 -0.00251 -0.01344 -0.01341 -0.02373 -0.02719 D8 -3.04092 -0.00764 -0.05105 -0.01172 -0.07113 -3.11205 D9 -3.04423 0.00294 0.03683 0.00987 0.05699 -2.98724 D10 0.14398 0.00420 0.04689 0.03819 0.08447 0.22845 D11 0.00179 -0.00173 -0.01959 0.00745 -0.00710 -0.00531 D12 -3.09318 -0.00048 -0.00953 0.03577 0.02038 -3.07281 D13 -1.79544 -0.00326 -0.01432 -0.04264 -0.02980 -1.82523 D14 1.39058 -0.00210 -0.00519 -0.01529 -0.00394 1.38665 D15 0.76906 -0.01121 -0.02403 -0.20859 -0.21137 0.55769 D16 2.02934 -0.00841 -0.04855 -0.02460 -0.05492 1.97442 D17 -1.01336 -0.01343 -0.08495 -0.02242 -0.09978 -1.11314 D18 -1.11228 -0.00604 0.03690 -0.07916 -0.06206 -1.17434 D19 1.98727 -0.00602 -0.03207 -0.18541 -0.22158 1.76568 D20 -1.32782 -0.00686 -0.02092 -0.27340 -0.30459 -1.63241 D21 -2.99637 0.00058 -0.01003 0.06340 0.05602 -2.94035 D22 0.22494 -0.00185 -0.02813 0.06670 0.04588 0.27083 D23 -0.03089 -0.00089 -0.00153 -0.03120 -0.03760 -0.06849 D24 -3.09277 -0.00332 -0.01964 -0.02790 -0.04773 -3.14050 D25 1.52814 -0.00654 -0.12751 0.20941 0.07527 1.60341 D26 -1.53872 -0.00886 -0.14293 0.20969 0.06436 -1.47436 Item Value Threshold Converged? Maximum Force 0.054100 0.000450 NO RMS Force 0.013891 0.000300 NO Maximum Displacement 0.594988 0.001800 NO RMS Displacement 0.186977 0.001200 NO Predicted change in Energy=-1.038561D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725976 0.629112 0.044106 2 6 0 0.771846 0.580868 0.084671 3 1 0 -1.165964 1.605809 0.235056 4 1 0 1.273632 1.503882 0.389610 5 6 0 1.530936 -0.495612 -0.045342 6 1 0 2.603564 -0.415774 0.148496 7 1 0 1.229667 -1.504597 -0.399958 8 6 0 -1.585537 -0.483471 -0.051834 9 1 0 -2.659939 -0.391269 0.083972 10 1 0 -1.238859 -1.371416 -0.195926 11 6 0 -0.641665 -1.772165 1.567848 12 1 0 -1.408020 -2.546556 1.076676 13 1 0 -1.084693 -1.106330 2.256579 14 6 0 0.756328 -1.892595 1.520006 15 1 0 1.472903 -1.338310 2.072085 16 1 0 1.083844 -2.620598 0.756198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499148 0.000000 3 H 1.088112 2.197322 0.000000 4 H 2.209757 1.093952 2.446610 0.000000 5 C 2.523224 1.323606 3.430432 2.062369 0.000000 6 H 3.491207 2.086280 4.278275 2.347751 1.092922 7 H 2.928216 2.189436 3.977048 3.110674 1.111110 8 C 1.409216 2.590117 2.150219 3.509885 3.116504 9 H 2.187002 3.566818 2.498621 4.376983 4.194167 10 H 2.079129 2.816572 3.009140 3.863004 2.908861 11 C 2.845177 3.120031 3.669051 3.973549 2.992017 12 H 3.408262 3.939120 4.243707 4.906053 3.755364 13 H 2.834691 3.318216 3.383616 3.982521 3.537419 14 C 3.276357 2.859798 4.193463 3.616829 2.236491 15 H 3.580296 2.850358 4.359602 3.308849 2.279694 16 H 3.787234 3.285982 4.816195 4.145086 2.314718 6 7 8 9 10 6 H 0.000000 7 H 1.836826 0.000000 8 C 4.194435 3.014840 0.000000 9 H 5.263955 4.074643 1.086869 0.000000 10 H 3.974430 2.480521 0.964051 1.748856 0.000000 11 C 3.792871 2.728687 2.274862 2.860453 1.904768 12 H 4.636222 3.197423 2.358254 2.682913 1.740427 13 H 4.303966 3.545711 2.442861 2.777216 2.471603 14 C 2.733921 2.015156 3.152878 3.998381 2.682689 15 H 2.414470 2.489541 3.820450 4.682933 3.535339 16 H 2.745924 1.613511 3.513662 4.408821 2.803916 11 12 13 14 15 11 C 0.000000 12 H 1.195086 0.000000 13 H 1.055444 1.889699 0.000000 14 C 1.403986 2.304042 2.133099 0.000000 15 H 2.216728 3.278783 2.574714 1.060898 0.000000 16 H 2.087102 2.513479 3.040840 1.104834 1.878081 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 1.528905 -0.017221 -0.200412 2 6 0 0.761809 1.270742 -0.213078 3 1 0 2.394758 -0.050250 -0.858588 4 1 0 1.088295 2.016584 -0.943734 5 6 0 -0.358655 1.528857 0.442566 6 1 0 -0.894390 2.458239 0.233483 7 1 0 -0.823702 0.936179 1.259284 8 6 0 1.135812 -1.205946 0.446350 9 1 0 1.656497 -2.146068 0.284051 10 1 0 0.360892 -1.229957 1.019339 11 6 0 -1.011203 -1.295077 -0.300227 12 1 0 -1.016260 -2.167746 0.516262 13 1 0 -0.601099 -1.578435 -1.230540 14 6 0 -1.746325 -0.103136 -0.199977 15 1 0 -1.911743 0.620851 -0.957594 16 1 0 -2.115314 0.071289 0.826707 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0652338 3.6700029 2.1788663 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 223.5996501997 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) = -231.528394854 A.U. after 16 cycles Convg = 0.2923D-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 -0.013093751 -0.037448008 -0.006823671 2 6 -0.041224921 0.022173186 -0.001907927 3 1 0.003852574 -0.009427444 -0.002149511 4 1 -0.010378185 -0.008660095 -0.004515409 5 6 0.019582539 -0.022996067 -0.028875360 6 1 -0.011209491 -0.001291912 -0.003072777 7 1 0.007803679 0.049476705 -0.015437979 8 6 0.007935061 0.160721225 0.011826681 9 1 0.010128355 0.003753487 -0.001686167 10 1 0.031939497 -0.084017311 -0.047829961 11 6 0.037571040 -0.063464764 0.024879763 12 1 0.051826933 0.032660581 0.034462928 13 1 -0.006845074 0.003737777 0.010142640 14 6 -0.089488091 -0.042464943 -0.018385734 15 1 -0.002842073 -0.002162156 0.009919179 16 1 0.004441907 -0.000590261 0.039453306 ------------------------------------------------------------------- Cartesian Forces: Max 0.160721225 RMS 0.037715137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.092521054 RMS 0.023731730 Search for a local minimum. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.00D-03 DEPred=-1.04D-01 R= 1.93D-02 Trust test= 1.93D-02 RLast= 1.13D+00 DXMaxT set to 4.24D-01 ITU= -1 1 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.516 exceeds DXMaxT= 0.424 but not scaled. Quartic linear search produced a step of -0.51181. Iteration 1 RMS(Cart)= 0.08934502 RMS(Int)= 0.01266534 Iteration 2 RMS(Cart)= 0.01467427 RMS(Int)= 0.00199088 Iteration 3 RMS(Cart)= 0.00014981 RMS(Int)= 0.00198798 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00198798 Iteration 1 RMS(Cart)= 0.00094438 RMS(Int)= 0.00039842 Iteration 2 RMS(Cart)= 0.00027225 RMS(Int)= 0.00043800 Iteration 3 RMS(Cart)= 0.00008213 RMS(Int)= 0.00046357 Iteration 4 RMS(Cart)= 0.00002505 RMS(Int)= 0.00047236 Iteration 5 RMS(Cart)= 0.00000766 RMS(Int)= 0.00047513 Iteration 6 RMS(Cart)= 0.00000234 RMS(Int)= 0.00047599 Iteration 7 RMS(Cart)= 0.00000072 RMS(Int)= 0.00047625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83298 -0.04859 -0.08334 0.00000 -0.08273 2.75025 R2 2.05623 -0.01040 -0.02623 0.00000 -0.02623 2.03000 R3 2.66303 -0.07720 -0.09734 0.00000 -0.09944 2.56360 R4 2.06727 -0.01333 -0.03101 0.00000 -0.03101 2.03626 R5 2.50125 0.01647 0.00857 0.00000 0.01114 2.51240 R6 2.06532 -0.01164 -0.02628 0.00000 -0.02628 2.03904 R7 2.09969 -0.03247 -0.07723 0.00000 -0.07853 2.02117 R8 4.22636 0.04021 0.00000 0.00000 0.00000 4.22636 R9 3.04909 0.02883 -0.29978 0.00000 -0.30348 2.74561 R10 2.05388 -0.00990 -0.01831 0.00000 -0.01831 2.03557 R11 1.82179 0.09252 0.06690 0.00000 0.06667 1.88846 R12 4.29887 0.04453 0.00000 0.00000 0.00000 4.29886 R13 3.28893 0.01664 -0.20046 0.00000 -0.20003 3.08890 R14 2.25839 -0.06991 -0.16938 0.00000 -0.16779 2.09059 R15 1.99450 0.01185 0.02229 0.00000 0.02229 2.01679 R16 2.65315 -0.07350 -0.08548 0.00000 -0.08596 2.56719 R17 2.00481 0.00211 0.01487 0.00000 0.01487 2.01967 R18 2.08783 -0.02263 -0.06756 0.00000 -0.07044 2.01739 A1 2.01323 0.00630 0.03157 0.00000 0.03281 2.04604 A2 2.19673 -0.01234 -0.04797 0.00000 -0.05018 2.14655 A3 2.06459 0.00582 0.01894 0.00000 0.02008 2.08467 A4 2.02492 -0.00398 0.00867 0.00000 0.00751 2.03243 A5 2.20994 -0.00270 -0.02860 0.00000 -0.02570 2.18424 A6 2.03816 0.00645 0.02323 0.00000 0.02201 2.06017 A7 2.07833 -0.00238 -0.00602 0.00000 -0.00772 2.07061 A8 2.23241 0.00599 0.00906 0.00000 0.01216 2.24457 A9 1.97039 -0.00384 -0.00240 0.00000 -0.00384 1.96655 A10 2.00855 0.00309 -0.00214 0.00000 -0.00568 2.00286 A11 2.12642 -0.00852 -0.02040 0.00000 -0.01769 2.10874 A12 2.11532 0.00836 0.04766 0.00000 0.04209 2.15741 A13 2.04013 0.00051 -0.02871 0.00000 -0.02584 2.01429 A14 2.06878 -0.00574 0.04460 0.00000 0.04461 2.11339 A15 1.99085 0.00502 0.06565 0.00000 0.06472 2.05556 A16 2.17600 -0.01736 -0.08628 0.00000 -0.08388 2.09212 A17 2.08784 0.01249 0.02812 0.00000 0.02735 2.11519 A18 1.37013 0.00686 0.07204 0.00000 0.06962 1.43974 A19 2.22687 -0.01089 -0.04575 0.00000 -0.04620 2.18067 A20 1.95547 0.01085 0.08467 0.00000 0.08570 2.04117 A21 2.09879 0.00038 -0.03917 0.00000 -0.03966 2.05913 A22 1.63726 0.00968 0.16016 0.00000 0.15777 1.79503 D1 0.09305 -0.00044 -0.00114 0.00000 -0.00155 0.09150 D2 3.07604 -0.00167 0.03220 0.00000 0.03338 3.10942 D3 -2.90446 0.00070 -0.02797 0.00000 -0.02800 -2.93246 D4 0.07852 -0.00053 0.00538 0.00000 0.00693 0.08545 D5 2.96651 0.00168 0.04020 0.00000 0.03917 3.00568 D6 -0.11836 -0.00599 0.06447 0.00000 0.06581 -0.05255 D7 -0.02719 0.00288 0.01214 0.00000 0.01139 -0.01579 D8 -3.11205 -0.00480 0.03641 0.00000 0.03803 -3.07402 D9 -2.98724 0.00087 -0.02917 0.00000 -0.03197 -3.01921 D10 0.22845 0.00528 -0.04323 0.00000 -0.04353 0.18492 D11 -0.00531 -0.00121 0.00363 0.00000 0.00223 -0.00308 D12 -3.07281 0.00321 -0.01043 0.00000 -0.00933 -3.08214 D13 -1.82523 -0.00303 0.01525 0.00000 0.00833 -1.81690 D14 1.38665 0.00114 0.00201 0.00000 -0.00248 1.38417 D15 0.55769 0.01144 0.10818 0.00000 0.10286 0.66055 D16 1.97442 0.00967 0.02811 0.00000 0.02417 1.99859 D17 -1.11314 0.00266 0.05107 0.00000 0.04939 -1.06376 D18 -1.17434 0.02086 0.03176 0.00000 0.03467 -1.13967 D19 1.76568 0.01479 0.11341 0.00000 0.11396 1.87964 D20 -1.63241 0.01765 0.15589 0.00000 0.15789 -1.47452 D21 -2.94035 0.00370 -0.02867 0.00000 -0.02933 -2.96968 D22 0.27083 -0.00214 -0.02348 0.00000 -0.02582 0.24501 D23 -0.06849 0.00538 0.01925 0.00000 0.02043 -0.04806 D24 -3.14050 -0.00047 0.02443 0.00000 0.02394 -3.11657 D25 1.60341 -0.00055 -0.03853 0.00000 -0.03642 1.56699 D26 -1.47436 -0.00536 -0.03294 0.00000 -0.03241 -1.50677 Item Value Threshold Converged? Maximum Force 0.088882 0.000450 NO RMS Force 0.022716 0.000300 NO Maximum Displacement 0.299064 0.001800 NO RMS Displacement 0.094682 0.001200 NO Predicted change in Energy=-1.807440D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696997 0.642184 0.045669 2 6 0 0.757086 0.587676 0.073454 3 1 0 -1.156164 1.599636 0.208223 4 1 0 1.266460 1.498380 0.342248 5 6 0 1.484591 -0.515424 -0.073122 6 1 0 2.551135 -0.455522 0.079084 7 1 0 1.166138 -1.488756 -0.381604 8 6 0 -1.476127 -0.465013 -0.040510 9 1 0 -2.545813 -0.396835 0.066421 10 1 0 -1.112755 -1.391168 -0.134622 11 6 0 -0.677146 -1.804722 1.615329 12 1 0 -1.319176 -2.502824 1.045825 13 1 0 -1.134301 -1.224626 2.385716 14 6 0 0.674310 -1.882102 1.500896 15 1 0 1.371914 -1.357566 2.117715 16 1 0 1.058912 -2.462340 0.691523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455370 0.000000 3 H 1.074232 2.168583 0.000000 4 H 2.162451 1.077541 2.428441 0.000000 5 C 2.472548 1.329502 3.395029 2.067733 0.000000 6 H 3.428766 2.075308 4.240804 2.353164 1.079014 7 H 2.862645 2.164710 3.908855 3.075225 1.069555 8 C 1.356597 2.471514 2.104049 3.394584 2.961326 9 H 2.120875 3.446514 2.436622 4.266304 4.034562 10 H 2.083238 2.730463 3.010704 3.773269 2.741699 11 C 2.907159 3.187157 3.714708 4.038419 3.030885 12 H 3.358347 3.848059 4.190266 4.815618 3.614265 13 H 3.025233 3.494044 3.566288 4.165835 3.661618 14 C 3.220277 2.853812 4.140548 3.622260 2.236492 15 H 3.545810 2.888076 4.333865 3.364496 2.349823 16 H 3.624694 3.126612 4.651859 3.981504 2.134565 6 7 8 9 10 6 H 0.000000 7 H 1.788302 0.000000 8 C 4.029048 2.854112 0.000000 9 H 5.097302 3.895074 1.077178 0.000000 10 H 3.787505 2.294314 0.999329 1.755783 0.000000 11 C 3.821281 2.735923 2.274861 2.805918 1.850164 12 H 4.483898 3.040177 2.314613 2.626607 1.634577 13 H 4.415259 3.608302 2.565235 2.838439 2.525926 14 C 2.753026 1.985049 3.001408 3.825301 2.471747 15 H 2.521956 2.511205 3.683195 4.525417 3.353764 16 H 2.574710 1.452916 3.309321 4.201322 2.558527 11 12 13 14 15 11 C 0.000000 12 H 1.106293 0.000000 13 H 1.067238 1.860988 0.000000 14 C 1.358498 2.136907 2.118078 0.000000 15 H 2.156615 3.114889 2.524007 1.068764 0.000000 16 H 2.073590 2.404677 3.035194 1.067557 1.830989 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 1.316337 -0.765565 -0.208394 2 6 0 1.310401 0.689292 -0.246578 3 1 0 2.032089 -1.270654 -0.830131 4 1 0 1.967739 1.153278 -0.963320 5 6 0 0.472148 1.469254 0.429120 6 1 0 0.484643 2.530894 0.236671 7 1 0 -0.210834 1.199167 1.206639 8 6 0 0.386212 -1.490642 0.462043 9 1 0 0.348430 -2.562928 0.366718 10 1 0 -0.341974 -1.083101 1.011875 11 6 0 -1.587078 -0.637853 -0.282180 12 1 0 -1.911795 -1.242820 0.585263 13 1 0 -1.509009 -1.126288 -1.227873 14 6 0 -1.542595 0.716358 -0.183947 15 1 0 -1.388539 1.384838 -1.003495 16 1 0 -1.603293 1.132543 0.797269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3489697 3.6378486 2.2475879 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 227.3459530039 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) = -231.550630615 A.U. after 14 cycles Convg = 0.5649D-08 -V/T = 2.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001794166 -0.019767348 -0.006277134 2 6 -0.017640334 0.008729311 -0.006491423 3 1 0.000322222 -0.000434746 -0.000293086 4 1 -0.001645802 -0.001273011 -0.000542671 5 6 0.020174766 0.013915978 -0.021781113 6 1 -0.001340402 -0.000764960 0.000269724 7 1 -0.000534220 0.031556685 -0.031080963 8 6 -0.015089054 0.088674690 -0.000939868 9 1 0.001395745 0.001748427 -0.001772433 10 1 0.017815904 -0.036835888 -0.043920130 11 6 0.030844021 -0.041512367 0.029414883 12 1 0.014516599 0.008198971 0.026292344 13 1 -0.003539283 -0.000717524 0.001690139 14 6 -0.043395729 -0.019672037 0.019421932 15 1 -0.002980505 -0.004444081 0.004697769 16 1 0.002890239 -0.027402100 0.031312029 ------------------------------------------------------------------- Cartesian Forces: Max 0.088674690 RMS 0.022626276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048042869 RMS 0.012993349 Search for a local minimum. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 ITU= 0 -1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -5.40724 -0.00438 0.01082 0.01543 0.02167 Eigenvalues --- 0.02419 0.02729 0.02860 0.03000 0.03162 Eigenvalues --- 0.03396 0.03513 0.04689 0.05542 0.07110 Eigenvalues --- 0.08774 0.10188 0.11685 0.12056 0.12551 Eigenvalues --- 0.13722 0.15177 0.15995 0.17396 0.19446 Eigenvalues --- 0.20013 0.27881 0.29964 0.34116 0.35899 Eigenvalues --- 0.36115 0.36507 0.37080 0.37496 0.40151 Eigenvalues --- 0.40378 0.44732 0.54998 0.58440 0.62951 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.40728676D+00 EMin=-5.40724161D+00 Mixed 2 eigenvectors in step. Raw Step.Grad= 9.84D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 8.51D-03. Quartic linear search produced a step of -0.00377. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.08715834 RMS(Int)= 0.01527403 Iteration 2 RMS(Cart)= 0.02774330 RMS(Int)= 0.00478727 Iteration 3 RMS(Cart)= 0.00063315 RMS(Int)= 0.00475008 Iteration 4 RMS(Cart)= 0.00000402 RMS(Int)= 0.00475008 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00475008 Iteration 1 RMS(Cart)= 0.00137442 RMS(Int)= 0.00039068 Iteration 2 RMS(Cart)= 0.00024110 RMS(Int)= 0.00042069 Iteration 3 RMS(Cart)= 0.00005869 RMS(Int)= 0.00043614 Iteration 4 RMS(Cart)= 0.00001727 RMS(Int)= 0.00044095 Iteration 5 RMS(Cart)= 0.00000534 RMS(Int)= 0.00044242 Iteration 6 RMS(Cart)= 0.00000167 RMS(Int)= 0.00044288 Iteration 7 RMS(Cart)= 0.00000052 RMS(Int)= 0.00044302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75025 -0.01522 0.00031 0.01758 0.01777 2.76802 R2 2.03000 -0.00057 0.00010 0.00977 0.00987 2.03987 R3 2.56360 -0.02678 0.00037 0.09608 0.09987 2.66347 R4 2.03626 -0.00199 0.00012 0.01006 0.01018 2.04644 R5 2.51240 0.00791 -0.00004 -0.00749 -0.01106 2.50134 R6 2.03904 -0.00133 0.00010 0.01684 0.01694 2.05599 R7 2.02117 -0.00454 0.00030 -0.01728 -0.01988 2.00129 R8 4.22636 0.04295 0.00000 0.00000 0.00000 4.22636 R9 2.74561 0.03911 0.00114 0.07531 0.07412 2.81974 R10 2.03557 -0.00145 0.00007 0.01021 0.01027 2.04585 R11 1.88846 0.04804 -0.00025 0.00857 0.01582 1.90428 R12 4.29886 0.04447 0.00000 0.00000 0.00000 4.29886 R13 3.08890 0.02020 0.00075 -0.03055 -0.01881 3.07010 R14 2.09059 -0.02243 0.00063 -0.03518 -0.03259 2.05800 R15 2.01679 0.00235 -0.00008 -0.01016 -0.01025 2.00654 R16 2.56719 -0.02879 0.00032 0.08100 0.08190 2.64909 R17 2.01967 -0.00142 -0.00006 -0.00342 -0.00347 2.01620 R18 2.01739 -0.00036 0.00027 0.00113 0.00358 2.02098 A1 2.04604 -0.00002 -0.00012 0.01755 0.01371 2.05975 A2 2.14655 -0.00105 0.00019 -0.02256 -0.01505 2.13149 A3 2.08467 0.00085 -0.00008 0.00222 -0.00180 2.08287 A4 2.03243 -0.00141 -0.00003 0.02898 0.02876 2.06118 A5 2.18424 0.00082 0.00010 -0.04460 -0.04476 2.13948 A6 2.06017 0.00027 -0.00008 0.01343 0.01354 2.07371 A7 2.07061 0.00055 0.00003 -0.01033 -0.00866 2.06195 A8 2.24457 -0.00005 -0.00005 0.01600 0.01250 2.25706 A9 1.96655 -0.00062 0.00001 -0.00444 -0.00287 1.96368 A10 2.00286 0.00268 0.00002 0.11098 0.11248 2.11535 A11 2.10874 -0.00188 0.00007 0.00830 0.00254 2.11128 A12 2.15741 0.00058 -0.00016 0.01797 0.02889 2.18630 A13 2.01429 0.00174 0.00010 -0.02358 -0.02938 1.98490 A14 2.11339 -0.01081 -0.00017 -0.32808 -0.31614 1.79726 A15 2.05556 -0.00193 -0.00024 0.02454 0.02591 2.08147 A16 2.09212 -0.00270 0.00032 -0.03569 -0.04234 2.04979 A17 2.11519 0.00482 -0.00010 0.03049 0.03116 2.14635 A18 1.43974 0.01130 -0.00026 0.23844 0.25292 1.69266 A19 2.18067 -0.00374 0.00017 -0.00593 -0.00541 2.17526 A20 2.04117 0.00154 -0.00032 0.02055 0.01819 2.05936 A21 2.05913 0.00243 0.00015 -0.01122 -0.01066 2.04847 A22 1.79503 0.00109 -0.00059 -0.12900 -0.12510 1.66993 D1 0.09150 -0.00100 0.00001 -0.10005 -0.09897 -0.00747 D2 3.10942 -0.00412 -0.00013 -0.11986 -0.11940 2.99002 D3 -2.93246 0.00109 0.00011 -0.07272 -0.07121 -3.00367 D4 0.08545 -0.00203 -0.00003 -0.09252 -0.09164 -0.00619 D5 3.00568 -0.00155 -0.00015 -0.04282 -0.04204 2.96364 D6 -0.05255 -0.00819 -0.00025 -0.08232 -0.08244 -0.13499 D7 -0.01579 0.00064 -0.00004 -0.01584 -0.01490 -0.03070 D8 -3.07402 -0.00600 -0.00014 -0.05534 -0.05530 -3.12933 D9 -3.01921 0.00212 0.00012 0.00654 0.00824 -3.01097 D10 0.18492 0.00472 0.00016 -0.01967 -0.01798 0.16694 D11 -0.00308 -0.00115 -0.00001 -0.01264 -0.01139 -0.01447 D12 -3.08214 0.00145 0.00004 -0.03884 -0.03761 -3.11975 D13 -1.81690 -0.00257 -0.00003 -0.04018 -0.03704 -1.85394 D14 1.38417 -0.00013 0.00001 -0.06487 -0.06185 1.32232 D15 0.66055 0.00233 -0.00039 -0.03319 -0.03161 0.62894 D16 1.99859 0.00188 -0.00009 -0.06617 -0.06434 1.93424 D17 -1.06376 -0.00428 -0.00019 -0.10500 -0.10336 -1.16711 D18 -1.13967 0.00826 -0.00013 0.02251 0.00205 -1.13762 D19 1.87964 0.00425 -0.00043 0.06002 0.05340 1.93304 D20 -1.47452 0.00583 -0.00060 0.16380 0.15602 -1.31850 D21 -2.96968 0.00204 0.00011 -0.07253 -0.07392 -3.04360 D22 0.24501 -0.00189 0.00010 -0.12834 -0.13187 0.11314 D23 -0.04806 0.00280 -0.00008 0.03375 0.03170 -0.01636 D24 -3.11657 -0.00114 -0.00009 -0.02206 -0.02625 3.14037 D25 1.56699 -0.00265 0.00014 -0.01091 -0.01262 1.55437 D26 -1.50677 -0.00604 0.00012 -0.06281 -0.06642 -1.57319 Item Value Threshold Converged? Maximum Force 0.043980 0.000450 NO RMS Force 0.010238 0.000300 NO Maximum Displacement 0.410648 0.001800 NO RMS Displacement 0.108031 0.001200 NO Predicted change in Energy=-8.678682D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709651 0.640065 0.057744 2 6 0 0.754832 0.619384 0.078436 3 1 0 -1.207319 1.563600 0.311967 4 1 0 1.274149 1.532736 0.340796 5 6 0 1.453864 -0.497038 -0.051969 6 1 0 2.530479 -0.448755 0.097265 7 1 0 1.124477 -1.467882 -0.317534 8 6 0 -1.473491 -0.532445 -0.110503 9 1 0 -2.545693 -0.525049 0.039107 10 1 0 -1.101987 -1.441317 -0.337214 11 6 0 -0.668933 -1.710085 1.661739 12 1 0 -1.343726 -2.285519 1.029641 13 1 0 -1.072648 -1.098647 2.430251 14 6 0 0.707111 -1.923557 1.500223 15 1 0 1.464268 -1.488683 2.113356 16 1 0 1.026335 -2.555832 0.698939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464775 0.000000 3 H 1.079453 2.190004 0.000000 4 H 2.193728 1.082929 2.481828 0.000000 5 C 2.446597 1.323650 3.385347 2.075222 0.000000 6 H 3.418411 2.072245 4.250506 2.358808 1.087981 7 H 2.819272 2.156411 3.876006 3.075631 1.059037 8 C 1.409447 2.515518 2.154700 3.466723 2.928155 9 H 2.174601 3.493528 2.495626 4.349332 4.000693 10 H 2.154546 2.804822 3.076045 3.866615 2.739599 11 C 2.845639 3.156007 3.581725 4.004540 2.985724 12 H 3.147328 3.707721 3.917828 4.680475 3.492142 13 H 2.963726 3.438364 3.404823 4.098470 3.592578 14 C 3.264983 2.913812 4.151777 3.689412 2.236492 15 H 3.671924 3.014655 4.438334 3.508145 2.381617 16 H 3.693038 3.246649 4.701986 4.111698 2.232773 6 7 8 9 10 6 H 0.000000 7 H 1.785363 0.000000 8 C 4.010231 2.768996 0.000000 9 H 5.077079 3.806084 1.082615 0.000000 10 H 3.790615 2.226709 1.007700 1.750843 0.000000 11 C 3.778197 2.681884 2.274861 2.749451 2.062907 12 H 4.387766 2.928384 2.095241 2.350561 1.624625 13 H 4.341395 3.537515 2.633760 2.866435 2.788754 14 C 2.732764 1.919915 3.047073 3.830329 2.623274 15 H 2.506567 2.454611 3.806621 4.616372 3.548690 16 H 2.657862 1.492140 3.316387 4.161592 2.616393 11 12 13 14 15 11 C 0.000000 12 H 1.089045 0.000000 13 H 1.061816 1.855763 0.000000 14 C 1.401840 2.135041 2.170938 0.000000 15 H 2.191693 3.113553 2.586212 1.066927 0.000000 16 H 2.125137 2.408241 3.086513 1.069454 1.825148 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 1.395402 -0.591747 -0.240046 2 6 0 1.226356 0.863126 -0.258271 3 1 0 2.093116 -1.029883 -0.937506 4 1 0 1.813474 1.435983 -0.965280 5 6 0 0.281185 1.479635 0.433552 6 1 0 0.140734 2.546463 0.272764 7 1 0 -0.371230 1.091540 1.171993 8 6 0 0.563021 -1.433493 0.524903 9 1 0 0.594196 -2.508670 0.402112 10 1 0 -0.124509 -1.121366 1.192240 11 6 0 -1.437606 -0.825357 -0.371007 12 1 0 -1.530369 -1.505606 0.474378 13 1 0 -1.281929 -1.223588 -1.342928 14 6 0 -1.666395 0.536920 -0.132238 15 1 0 -1.690759 1.289314 -0.888309 16 1 0 -1.814500 0.851306 0.879176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2940904 3.6060180 2.2642593 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 226.0357841197 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) = -231.547974988 A.U. after 14 cycles Convg = 0.9027D-08 -V/T = 2.0016 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 -0.014586624 -0.050627787 -0.013922406 2 6 -0.035623298 0.013736816 -0.004082164 3 1 0.000930918 -0.005168557 -0.001804190 4 1 -0.005660926 -0.004476498 -0.002032520 5 6 0.040249928 0.008813744 -0.012613039 6 1 -0.006769587 -0.001360666 -0.002125950 7 1 -0.002852079 0.025361831 -0.034671242 8 6 0.006773288 0.115034202 0.017443112 9 1 0.005325403 0.005412452 -0.002943629 10 1 0.023086586 -0.029869645 -0.042223996 11 6 0.065579817 -0.042809868 0.001981910 12 1 0.006907881 -0.006189468 0.034468777 13 1 -0.001992650 0.001687680 0.004480052 14 6 -0.077946629 -0.004712233 0.026913579 15 1 -0.002199237 -0.002687926 0.006445263 16 1 -0.001222790 -0.022144077 0.024686442 ------------------------------------------------------------------- Cartesian Forces: Max 0.115034202 RMS 0.029071216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.071615416 RMS 0.017053426 Search for a local minimum. Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 8 7 ITU= 0 0 -1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00486 0.01092 0.01524 0.02175 0.02403 Eigenvalues --- 0.02706 0.02864 0.03003 0.03142 0.03405 Eigenvalues --- 0.03498 0.04096 0.05506 0.06152 0.07198 Eigenvalues --- 0.09610 0.10349 0.11734 0.12217 0.12557 Eigenvalues --- 0.13712 0.15186 0.16020 0.17904 0.19352 Eigenvalues --- 0.19940 0.29541 0.30322 0.34580 0.35840 Eigenvalues --- 0.36083 0.36333 0.37080 0.37517 0.40219 Eigenvalues --- 0.40435 0.44459 0.57843 0.59510 0.71985 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.90821186D-02 EMin=-4.85721741D-03 Quartic linear search produced a step of -0.60564. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.10212221 RMS(Int)= 0.02209685 Iteration 2 RMS(Cart)= 0.04220397 RMS(Int)= 0.00510571 Iteration 3 RMS(Cart)= 0.00143675 RMS(Int)= 0.00489829 Iteration 4 RMS(Cart)= 0.00001170 RMS(Int)= 0.00489828 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00489828 Iteration 1 RMS(Cart)= 0.00098641 RMS(Int)= 0.00042549 Iteration 2 RMS(Cart)= 0.00029296 RMS(Int)= 0.00046856 Iteration 3 RMS(Cart)= 0.00009139 RMS(Int)= 0.00049745 Iteration 4 RMS(Cart)= 0.00002881 RMS(Int)= 0.00050776 Iteration 5 RMS(Cart)= 0.00000911 RMS(Int)= 0.00051113 Iteration 6 RMS(Cart)= 0.00000288 RMS(Int)= 0.00051220 Iteration 7 RMS(Cart)= 0.00000091 RMS(Int)= 0.00051254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76802 -0.02689 -0.01076 -0.01415 -0.02259 2.74543 R2 2.03987 -0.00528 -0.00598 0.00483 -0.00114 2.03873 R3 2.66347 -0.07162 -0.06049 0.00067 -0.06246 2.60101 R4 2.04644 -0.00698 -0.00617 0.00311 -0.00305 2.04339 R5 2.50134 0.01613 0.00670 0.01038 0.02207 2.52341 R6 2.05599 -0.00705 -0.01026 0.00089 -0.00937 2.04661 R7 2.00129 -0.00176 0.01204 -0.00718 0.01097 2.01226 R8 4.22636 0.03826 0.00000 0.00000 0.00000 4.22635 R9 2.81974 0.03140 -0.04489 0.15416 0.11907 2.93880 R10 2.04585 -0.00564 -0.00622 0.00250 -0.00372 2.04212 R11 1.90428 0.05239 -0.00958 0.03906 0.02235 1.92663 R12 4.29886 0.03395 0.00000 0.00000 0.00000 4.29887 R13 3.07010 0.02647 0.01139 0.14003 0.14485 3.21494 R14 2.05800 -0.02181 0.01974 0.00672 0.02712 2.08512 R15 2.00654 0.00497 0.00621 -0.00113 0.00507 2.01162 R16 2.64909 -0.06672 -0.04960 0.02498 -0.02681 2.62228 R17 2.01620 0.00105 0.00210 -0.00297 -0.00087 2.01533 R18 2.02098 0.00331 -0.00217 -0.00169 -0.00410 2.01688 A1 2.05975 0.00011 -0.00830 0.00503 -0.00248 2.05726 A2 2.13149 0.00290 0.00912 -0.01895 -0.01183 2.11967 A3 2.08287 -0.00317 0.00109 0.01001 0.01228 2.09515 A4 2.06118 -0.00487 -0.01742 0.00038 -0.02033 2.04085 A5 2.13948 0.00339 0.02711 0.01114 0.04472 2.18420 A6 2.07371 0.00122 -0.00820 -0.01661 -0.02819 2.04552 A7 2.06195 0.00614 0.00524 -0.00128 -0.00029 2.06166 A8 2.25706 -0.00960 -0.00757 0.04120 0.04122 2.29828 A9 1.96368 0.00337 0.00174 -0.04103 -0.04358 1.92010 A10 2.11535 -0.00660 -0.06813 -0.30089 -0.35348 1.76187 A11 2.11128 -0.00604 -0.00154 0.01254 0.01568 2.12696 A12 2.18630 0.00259 -0.01749 -0.02998 -0.05663 2.12967 A13 1.98490 0.00376 0.01780 0.01888 0.04145 2.02635 A14 1.79726 0.00355 0.19147 -0.07920 0.11245 1.90970 A15 2.08147 -0.00198 -0.01569 -0.02937 -0.04735 2.03412 A16 2.04979 0.00371 0.02564 0.03074 0.05737 2.10716 A17 2.14635 -0.00182 -0.01887 -0.00529 -0.02398 2.12236 A18 1.69266 -0.00158 -0.15318 0.01931 -0.14183 1.55083 A19 2.17526 -0.00372 0.00328 -0.03736 -0.03086 2.14440 A20 2.05936 -0.00010 -0.01102 0.01795 0.00132 2.06067 A21 2.04847 0.00391 0.00646 0.01984 0.02944 2.07792 A22 1.66993 0.00825 0.07577 0.16227 0.23937 1.90929 D1 -0.00747 0.00084 0.05994 0.04142 0.10067 0.09319 D2 2.99002 -0.00119 0.07232 -0.00136 0.06940 3.05941 D3 -3.00367 0.00230 0.04313 0.07165 0.11485 -2.88883 D4 -0.00619 0.00027 0.05550 0.02887 0.08358 0.07739 D5 2.96364 0.00291 0.02546 -0.02128 0.00200 2.96564 D6 -0.13499 -0.00668 0.04993 -0.06582 -0.01798 -0.15297 D7 -0.03070 0.00412 0.00903 0.00979 0.01773 -0.01297 D8 -3.12933 -0.00547 0.03350 -0.03476 -0.00225 -3.13157 D9 -3.01097 0.00305 -0.00499 0.02134 0.01704 -2.99393 D10 0.16694 0.00619 0.01089 0.06348 0.07530 0.24224 D11 -0.01447 0.00053 0.00690 -0.02037 -0.01367 -0.02814 D12 -3.11975 0.00367 0.02278 0.02177 0.04460 -3.07515 D13 -1.85394 0.00271 0.02243 -0.01173 0.01151 -1.84243 D14 1.32232 0.00565 0.03746 0.02792 0.06560 1.38792 D15 0.62894 0.00677 0.01914 0.07469 0.10415 0.73309 D16 1.93424 0.01014 0.03897 0.00976 0.04581 1.98005 D17 -1.16711 0.00137 0.06260 -0.03192 0.02731 -1.13980 D18 -1.13762 0.00657 -0.00124 0.06740 0.07899 -1.05863 D19 1.93304 0.00065 -0.03234 0.00632 -0.01563 1.91741 D20 -1.31850 -0.00039 -0.09449 -0.03240 -0.11352 -1.43202 D21 -3.04360 0.00385 0.04477 0.04997 0.09537 -2.94823 D22 0.11314 -0.00335 0.07987 0.01555 0.10157 0.21471 D23 -0.01636 0.00277 -0.01920 0.00818 -0.00874 -0.02511 D24 3.14037 -0.00443 0.01590 -0.02624 -0.00254 3.13783 D25 1.55437 0.00271 0.00764 -0.14486 -0.13941 1.41496 D26 -1.57319 -0.00390 0.04023 -0.17624 -0.13293 -1.70613 Item Value Threshold Converged? Maximum Force 0.072556 0.000450 NO RMS Force 0.015894 0.000300 NO Maximum Displacement 0.406871 0.001800 NO RMS Displacement 0.134321 0.001200 NO Predicted change in Energy=-1.487756D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701387 0.644233 0.071405 2 6 0 0.748532 0.552563 0.066997 3 1 0 -1.146085 1.591323 0.334422 4 1 0 1.295067 1.418275 0.414963 5 6 0 1.447458 -0.564844 -0.147511 6 1 0 2.518321 -0.535678 0.011660 7 1 0 1.162049 -1.515608 -0.532841 8 6 0 -1.492043 -0.474139 -0.064851 9 1 0 -2.560112 -0.440787 0.096123 10 1 0 -1.102703 -1.385565 -0.303917 11 6 0 -0.678096 -1.763782 1.623137 12 1 0 -1.294629 -2.445612 1.012822 13 1 0 -1.182340 -1.224113 2.389726 14 6 0 0.707215 -1.809518 1.556812 15 1 0 1.336947 -1.295333 2.247030 16 1 0 1.153871 -2.370440 0.766266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452821 0.000000 3 H 1.078849 2.177180 0.000000 4 H 2.168641 1.081313 2.448603 0.000000 5 C 2.475344 1.335331 3.407019 2.066969 0.000000 6 H 3.429618 2.078337 4.249257 2.340286 1.083021 7 H 2.915891 2.192746 3.966440 3.086049 1.064843 8 C 1.376393 2.468133 2.131957 3.402857 2.942062 9 H 2.152379 3.454666 2.487113 4.291873 4.016885 10 H 2.102855 2.705733 3.044868 3.758671 2.683536 11 C 2.864778 3.134055 3.624435 3.934279 3.015067 12 H 3.284104 3.749419 4.096234 4.689732 3.521747 13 H 3.016064 3.504271 3.486010 4.125463 3.713225 14 C 3.195542 2.792970 4.061364 3.473909 2.236491 15 H 3.556693 2.917790 4.261021 3.274431 2.505924 16 H 3.607363 3.032693 4.601288 3.807586 2.044837 6 7 8 9 10 6 H 0.000000 7 H 1.759607 0.000000 8 C 4.011567 2.889270 0.000000 9 H 5.080022 3.924961 1.080646 0.000000 10 H 3.732789 2.280004 1.019527 1.782324 0.000000 11 C 3.784466 2.845341 2.274862 2.761172 2.009198 12 H 4.380498 3.047827 2.255451 2.541871 1.701275 13 H 4.452419 3.757995 2.585213 2.787915 2.699652 14 C 2.700050 2.158681 3.041343 3.831770 2.630180 15 H 2.640001 2.794064 3.744642 4.532518 3.530915 16 H 2.407801 1.555148 3.359699 4.238670 2.684660 11 12 13 14 15 11 C 0.000000 12 H 1.103398 0.000000 13 H 1.064501 1.844053 0.000000 14 C 1.387652 2.169773 2.146360 0.000000 15 H 2.160806 3.125956 2.524329 1.066466 0.000000 16 H 2.111484 2.462030 3.067176 1.067285 1.839030 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 1.368339 -0.626131 -0.266928 2 6 0 1.191743 0.815902 -0.273510 3 1 0 2.049461 -1.054139 -0.985813 4 1 0 1.688726 1.366601 -1.060261 5 6 0 0.323827 1.487524 0.487249 6 1 0 0.186279 2.544175 0.293590 7 1 0 -0.242464 1.196718 1.340852 8 6 0 0.562207 -1.444863 0.490889 9 1 0 0.578064 -2.519937 0.382454 10 1 0 -0.098170 -1.072483 1.172558 11 6 0 -1.490838 -0.804448 -0.250646 12 1 0 -1.686573 -1.398966 0.658048 13 1 0 -1.419848 -1.343582 -1.165773 14 6 0 -1.590822 0.579409 -0.227831 15 1 0 -1.579687 1.175115 -1.112342 16 1 0 -1.662528 1.062133 0.721344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2525064 3.6810948 2.2939201 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 226.7063762675 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) = -231.561779689 A.U. after 15 cycles Convg = 0.1986D-08 -V/T = 2.0014 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 -0.007386336 -0.029746482 -0.008540675 2 6 -0.020072272 0.009940924 -0.007231941 3 1 0.001423462 -0.004250212 -0.001078283 4 1 -0.003692533 -0.002597647 -0.003039937 5 6 0.027545113 0.015535214 -0.011925609 6 1 -0.003496617 0.001596037 -0.000140553 7 1 -0.011767210 0.020749103 -0.025440230 8 6 0.003334648 0.077840090 0.009684697 9 1 0.004828165 0.002440193 -0.003448466 10 1 0.010755670 -0.020942962 -0.037136455 11 6 0.047140778 -0.037559484 0.012592189 12 1 0.015540022 0.005151247 0.026233334 13 1 -0.001767616 0.001028969 0.004447843 14 6 -0.064820375 -0.013691947 0.011592836 15 1 0.000193495 -0.000885707 0.002441124 16 1 0.002241607 -0.024607335 0.030990127 ------------------------------------------------------------------- Cartesian Forces: Max 0.077840090 RMS 0.021890860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.052347811 RMS 0.013139697 Search for a local minimum. Step number 9 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 DE= -1.11D-02 DEPred=-1.49D-02 R= 7.49D-01 SS= 1.41D+00 RLast= 5.54D-01 DXNew= 7.1352D-01 1.6609D+00 Trust test= 7.49D-01 RLast= 5.54D-01 DXMaxT set to 7.14D-01 ITU= 1 0 0 -1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01407 0.01013 0.01448 0.02128 0.02372 Eigenvalues --- 0.02697 0.02892 0.02946 0.03015 0.03295 Eigenvalues --- 0.03513 0.04078 0.05373 0.05706 0.07179 Eigenvalues --- 0.09335 0.10898 0.11716 0.12353 0.12715 Eigenvalues --- 0.13697 0.15095 0.16000 0.17645 0.19204 Eigenvalues --- 0.19895 0.29241 0.30310 0.33472 0.35956 Eigenvalues --- 0.36085 0.36934 0.37085 0.38765 0.39873 Eigenvalues --- 0.40317 0.41035 0.58105 0.61138 0.73720 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.24222831D-02 EMin=-1.40661220D-02 Quartic linear search produced a step of 0.22893. Maximum step size ( 0.714) exceeded in Quadratic search. -- Step size scaled by 0.791 Iteration 1 RMS(Cart)= 0.10549469 RMS(Int)= 0.02684320 Iteration 2 RMS(Cart)= 0.05100679 RMS(Int)= 0.00736219 Iteration 3 RMS(Cart)= 0.00203830 RMS(Int)= 0.00720362 Iteration 4 RMS(Cart)= 0.00001304 RMS(Int)= 0.00720362 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00720362 Iteration 1 RMS(Cart)= 0.00255314 RMS(Int)= 0.00064213 Iteration 2 RMS(Cart)= 0.00040333 RMS(Int)= 0.00068736 Iteration 3 RMS(Cart)= 0.00009136 RMS(Int)= 0.00070900 Iteration 4 RMS(Cart)= 0.00002670 RMS(Int)= 0.00071562 Iteration 5 RMS(Cart)= 0.00000839 RMS(Int)= 0.00071767 Iteration 6 RMS(Cart)= 0.00000267 RMS(Int)= 0.00071831 Iteration 7 RMS(Cart)= 0.00000086 RMS(Int)= 0.00071852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74543 -0.02153 -0.00110 -0.07946 -0.07871 2.66672 R2 2.03873 -0.00458 0.00200 -0.00568 -0.00368 2.03504 R3 2.60101 -0.04202 0.00856 -0.01884 -0.00201 2.59900 R4 2.04339 -0.00492 0.00163 -0.01032 -0.00868 2.03470 R5 2.52341 0.00338 0.00252 -0.01271 -0.01655 2.50686 R6 2.04661 -0.00344 0.00173 -0.00224 -0.00050 2.04611 R7 2.01226 0.00585 -0.00204 -0.02810 -0.03168 1.98058 R8 4.22635 0.03610 0.00000 0.00000 0.00000 4.22635 R9 2.93880 0.02934 0.04423 0.29898 0.34998 3.28878 R10 2.04212 -0.00521 0.00150 -0.01156 -0.01006 2.03207 R11 1.92663 0.03551 0.00874 0.16027 0.17668 2.10330 R12 4.29887 0.03179 0.00000 0.00000 0.00000 4.29887 R13 3.21494 0.01960 0.02885 0.22058 0.25927 3.47421 R14 2.08512 -0.02498 -0.00125 -0.13738 -0.14292 1.94220 R15 2.01162 0.00456 -0.00118 0.00878 0.00760 2.01921 R16 2.62228 -0.05235 0.01261 -0.07391 -0.06189 2.56039 R17 2.01533 0.00127 -0.00099 -0.00212 -0.00311 2.01222 R18 2.01688 -0.00655 -0.00012 -0.00147 0.00447 2.02134 A1 2.05726 -0.00045 0.00257 -0.01084 -0.01618 2.04109 A2 2.11967 0.00104 -0.00615 0.01279 0.02166 2.14133 A3 2.09515 -0.00075 0.00240 -0.00581 -0.01084 2.08431 A4 2.04085 -0.00046 0.00193 0.01988 0.02129 2.06214 A5 2.18420 -0.00263 -0.00001 -0.05211 -0.05329 2.13091 A6 2.04552 0.00280 -0.00335 0.02464 0.02040 2.06592 A7 2.06166 0.00257 -0.00205 0.00759 0.00892 2.07059 A8 2.29828 -0.00919 0.01230 -0.05808 -0.05279 2.24549 A9 1.92010 0.00623 -0.01063 0.04671 0.03861 1.95872 A10 1.76187 0.01127 -0.05517 0.24679 0.20022 1.96209 A11 2.12696 -0.00466 0.00417 -0.02739 -0.03376 2.09319 A12 2.12967 0.00540 -0.00635 0.06514 0.07248 2.20215 A13 2.02635 -0.00059 0.00276 -0.03572 -0.04288 1.98347 A14 1.90970 -0.00195 -0.04663 -0.26724 -0.28783 1.62187 A15 2.03412 0.00205 -0.00491 -0.00932 -0.00939 2.02472 A16 2.10716 -0.00379 0.00344 -0.03613 -0.04141 2.06574 A17 2.12236 0.00165 0.00164 0.04818 0.05360 2.17596 A18 1.55083 0.00573 0.02543 0.10546 0.14257 1.69340 A19 2.14440 -0.00153 -0.00830 0.01140 0.00191 2.14632 A20 2.06067 0.00175 0.00447 0.00350 0.00677 2.06745 A21 2.07792 -0.00013 0.00430 -0.01332 -0.01085 2.06707 A22 1.90929 -0.00809 0.02616 -0.38465 -0.34257 1.56672 D1 0.09319 -0.00130 0.00039 -0.06593 -0.06529 0.02791 D2 3.05941 -0.00295 -0.01145 -0.11523 -0.12852 2.93090 D3 -2.88883 -0.00005 0.00999 -0.03779 -0.02955 -2.91837 D4 0.07739 -0.00169 -0.00184 -0.08709 -0.09278 -0.01538 D5 2.96564 0.00088 -0.00917 -0.04523 -0.05068 2.91496 D6 -0.15297 -0.00750 -0.02299 -0.15515 -0.18069 -0.33365 D7 -0.01297 0.00213 0.00065 -0.01608 -0.01371 -0.02668 D8 -3.13157 -0.00626 -0.01318 -0.12600 -0.14372 3.00789 D9 -2.99393 0.00004 0.00579 0.01175 0.02132 -2.97261 D10 0.24224 0.00544 0.01312 0.06553 0.07731 0.31955 D11 -0.02814 -0.00191 -0.00574 -0.03813 -0.04198 -0.07011 D12 -3.07515 0.00349 0.00160 0.01565 0.01401 -3.06114 D13 -1.84243 -0.00652 -0.00584 -0.15295 -0.14811 -1.99054 D14 1.38792 -0.00138 0.00086 -0.10135 -0.09416 1.29376 D15 0.73309 0.00472 0.01661 -0.09467 -0.07687 0.65622 D16 1.98005 0.00520 -0.00424 -0.03971 -0.03148 1.94857 D17 -1.13980 -0.00267 -0.01741 -0.14367 -0.15445 -1.29425 D18 -1.05863 0.00458 0.01855 0.04210 0.03793 -1.02070 D19 1.91741 0.00231 0.00865 -0.02807 -0.02375 1.89366 D20 -1.43202 0.00207 0.00973 -0.00774 -0.00230 -1.43433 D21 -2.94823 0.00196 0.00491 0.01821 0.01930 -2.92893 D22 0.21471 -0.00263 -0.00694 -0.06835 -0.07694 0.13777 D23 -0.02511 0.00172 0.00526 0.03200 0.03384 0.00873 D24 3.13783 -0.00288 -0.00659 -0.05456 -0.06240 3.07543 D25 1.41496 0.00441 -0.03480 0.13484 0.09018 1.50514 D26 -1.70613 0.00001 -0.04564 0.05137 -0.00177 -1.70790 Item Value Threshold Converged? Maximum Force 0.051167 0.000450 NO RMS Force 0.011673 0.000300 NO Maximum Displacement 0.542339 0.001800 NO RMS Displacement 0.144796 0.001200 NO Predicted change in Energy=-4.355373D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703279 0.644364 0.046199 2 6 0 0.707689 0.624880 0.059832 3 1 0 -1.181522 1.562601 0.342571 4 1 0 1.224838 1.510599 0.387524 5 6 0 1.398117 -0.502038 -0.054876 6 1 0 2.466245 -0.476325 0.120615 7 1 0 1.078288 -1.431701 -0.418065 8 6 0 -1.460445 -0.493935 -0.103815 9 1 0 -2.516195 -0.466621 0.098587 10 1 0 -1.110171 -1.466198 -0.517127 11 6 0 -0.608198 -1.701360 1.625577 12 1 0 -1.250009 -2.314776 1.107787 13 1 0 -1.059812 -1.044214 2.336872 14 6 0 0.723174 -1.932382 1.526408 15 1 0 1.440125 -1.474484 2.166840 16 1 0 1.063222 -2.657433 0.817314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411169 0.000000 3 H 1.076899 2.128000 0.000000 4 H 2.141145 1.076718 2.407341 0.000000 5 C 2.395896 1.326571 3.327947 2.067958 0.000000 6 H 3.362642 2.075780 4.184816 2.358008 1.082754 7 H 2.774810 2.143655 3.827683 3.054109 1.048080 8 C 1.375329 2.445268 2.122828 3.386785 2.858993 9 H 2.126899 3.403867 2.441029 4.241251 3.917479 10 H 2.222019 2.830213 3.149253 3.889984 2.726681 11 C 2.829470 3.097500 3.553624 3.899933 2.878818 12 H 3.190987 3.684070 3.952758 4.612715 3.413264 13 H 2.868030 3.330892 3.284438 3.942924 3.472150 14 C 3.296272 2.947995 4.152619 3.660989 2.236491 15 H 3.685217 3.063213 4.407367 3.481816 2.425580 16 H 3.823220 3.387294 4.803430 4.193248 2.349170 6 7 8 9 10 6 H 0.000000 7 H 1.768995 0.000000 8 C 3.933138 2.724578 0.000000 9 H 4.982498 3.757476 1.075324 0.000000 10 H 3.765277 2.190971 1.113021 1.831711 0.000000 11 C 3.635632 2.663348 2.274862 2.738016 2.213247 12 H 4.262036 2.920447 2.197208 2.457111 1.838474 13 H 4.203257 3.508746 2.533824 2.732139 2.885467 14 C 2.671077 2.039059 3.081388 3.831533 2.784694 15 H 2.497255 2.610458 3.811910 4.576672 3.702399 16 H 2.685348 1.740347 3.449362 4.257752 2.814855 11 12 13 14 15 11 C 0.000000 12 H 1.027768 0.000000 13 H 1.068521 1.777963 0.000000 14 C 1.354901 2.053027 2.150520 0.000000 15 H 2.130743 3.010731 2.542387 1.064820 0.000000 16 H 2.088303 2.356443 3.069008 1.069648 1.833752 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 1.465539 -0.384768 -0.235378 2 6 0 1.113706 0.981796 -0.245963 3 1 0 2.186058 -0.708851 -0.967181 4 1 0 1.559406 1.615346 -0.993819 5 6 0 0.078304 1.448319 0.439669 6 1 0 -0.238790 2.469584 0.269894 7 1 0 -0.431648 1.002634 1.239535 8 6 0 0.776003 -1.323668 0.495742 9 1 0 0.941359 -2.370912 0.316135 10 1 0 0.100218 -1.119594 1.356256 11 6 0 -1.304411 -0.951398 -0.345857 12 1 0 -1.398642 -1.628801 0.421314 13 1 0 -1.017917 -1.353539 -1.293454 14 6 0 -1.755306 0.310979 -0.148740 15 1 0 -1.869904 1.015462 -0.938938 16 1 0 -2.073151 0.591115 0.833423 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5194901 3.5586940 2.3038507 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 227.9902167625 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) = -231.578301155 A.U. after 15 cycles Convg = 0.5828D-08 -V/T = 2.0006 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 -0.025381537 -0.025282149 -0.007918257 2 6 -0.002566325 0.009131694 0.001270110 3 1 -0.002744775 -0.003787213 -0.000206807 4 1 -0.002022316 -0.000102827 -0.003180310 5 6 0.044711450 0.008444125 -0.009729748 6 1 -0.003537806 -0.000003697 -0.002274449 7 1 -0.008708440 0.006053842 -0.025942067 8 6 0.017708580 0.012980035 -0.013681132 9 1 -0.000038968 0.001238891 -0.002923374 10 1 -0.006204939 0.038642370 -0.003596106 11 6 0.035366356 -0.006848404 0.034587805 12 1 -0.024667025 -0.028391212 -0.004021433 13 1 0.004617048 -0.000538210 0.003906722 14 6 -0.031790005 0.001168040 0.015434205 15 1 0.002310639 -0.001154575 0.004036560 16 1 0.002948063 -0.011550711 0.014238281 ------------------------------------------------------------------- Cartesian Forces: Max 0.044711450 RMS 0.015972389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.032144729 RMS 0.010541499 Search for a local minimum. Step number 10 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.65D-02 DEPred=-4.36D-02 R= 3.79D-01 Trust test= 3.79D-01 RLast= 8.45D-01 DXMaxT set to 7.14D-01 ITU= 0 1 0 0 -1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -37.42807 0.01068 0.01525 0.02132 0.02387 Eigenvalues --- 0.02649 0.02778 0.02936 0.03007 0.03215 Eigenvalues --- 0.03401 0.03716 0.04924 0.05448 0.06544 Eigenvalues --- 0.08763 0.09711 0.11283 0.11756 0.12367 Eigenvalues --- 0.13618 0.14692 0.15135 0.16156 0.17963 Eigenvalues --- 0.19562 0.19639 0.29731 0.31444 0.35107 Eigenvalues --- 0.35953 0.36185 0.36857 0.37093 0.38367 Eigenvalues --- 0.40289 0.40613 0.49923 0.58656 0.63134 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.74280907D+01 EMin=-3.74280671D+01 Mixed 1 eigenvectors in step. Raw Step.Grad= 1.78D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -6.07D-03. Quartic linear search produced a step of -0.20390. Iteration 1 RMS(Cart)= 0.10441903 RMS(Int)= 0.02446544 Iteration 2 RMS(Cart)= 0.03341469 RMS(Int)= 0.00235454 Iteration 3 RMS(Cart)= 0.00021746 RMS(Int)= 0.00234241 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00234241 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00234241 Iteration 1 RMS(Cart)= 0.00109295 RMS(Int)= 0.00046675 Iteration 2 RMS(Cart)= 0.00032092 RMS(Int)= 0.00051392 Iteration 3 RMS(Cart)= 0.00010171 RMS(Int)= 0.00054591 Iteration 4 RMS(Cart)= 0.00003265 RMS(Int)= 0.00055752 Iteration 5 RMS(Cart)= 0.00001050 RMS(Int)= 0.00056138 Iteration 6 RMS(Cart)= 0.00000338 RMS(Int)= 0.00056263 Iteration 7 RMS(Cart)= 0.00000109 RMS(Int)= 0.00056304 Iteration 8 RMS(Cart)= 0.00000035 RMS(Int)= 0.00056317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66672 0.01348 0.01605 -0.14213 -0.12621 2.54051 R2 2.03504 -0.00207 0.00075 -0.03193 -0.03117 2.00387 R3 2.59900 -0.03214 0.00041 -0.32567 -0.32584 2.27316 R4 2.03470 -0.00202 0.00177 -0.03134 -0.02957 2.00514 R5 2.50686 0.01599 0.00338 0.02491 0.02876 2.53562 R6 2.04611 -0.00386 0.00010 -0.02579 -0.02568 2.02042 R7 1.98058 0.00555 0.00646 0.03566 0.04487 2.02545 R8 4.22635 0.02894 0.00000 0.00000 0.00000 4.22636 R9 3.28878 0.01408 -0.07136 0.03231 -0.03519 3.25359 R10 2.03207 -0.00048 0.00205 -0.03323 -0.03118 2.00089 R11 2.10330 -0.03028 -0.03602 0.18141 0.14101 2.24431 R12 4.29887 0.02414 0.00000 0.00000 0.00000 4.29887 R13 3.47421 0.01781 -0.05286 0.01862 -0.04083 3.43338 R14 1.94220 0.02991 0.02914 -0.14315 -0.11437 1.82782 R15 2.01921 0.00032 -0.00155 0.02991 0.02836 2.04757 R16 2.56039 -0.01355 0.01262 -0.35432 -0.34169 2.21870 R17 2.01222 0.00349 0.00063 0.00875 0.00938 2.02160 R18 2.02134 0.00943 -0.00091 -0.05927 -0.06021 1.96113 A1 2.04109 -0.00002 0.00330 0.01128 0.01511 2.05619 A2 2.14133 0.00864 -0.00442 -0.01677 -0.02237 2.11896 A3 2.08431 -0.00840 0.00221 0.00500 0.00795 2.09226 A4 2.06214 -0.00294 -0.00434 -0.00641 -0.01077 2.05137 A5 2.13091 0.00230 0.01087 -0.00688 0.00388 2.13479 A6 2.06592 0.00066 -0.00416 0.01545 0.01135 2.07727 A7 2.07059 0.00872 -0.00182 0.01080 0.00820 2.07879 A8 2.24549 -0.01592 0.01076 -0.03177 -0.01856 2.22693 A9 1.95872 0.00711 -0.00787 0.01823 0.00912 1.96783 A10 1.96209 -0.01225 -0.04083 -0.11707 -0.15443 1.80767 A11 2.09319 -0.00088 0.00688 -0.01692 -0.00859 2.08460 A12 2.20215 -0.00023 -0.01478 0.00192 -0.01482 2.18732 A13 1.98347 0.00049 0.00874 0.01489 0.02512 2.00859 A14 1.62187 0.01089 0.05869 0.04615 0.09616 1.71803 A15 2.02472 0.00331 0.00192 0.02101 0.02220 2.04692 A16 2.06574 0.00464 0.00844 -0.01307 -0.00450 2.06125 A17 2.17596 -0.00758 -0.01093 -0.01008 -0.02074 2.15522 A18 1.69340 -0.00602 -0.02907 -0.05611 -0.08958 1.60382 A19 2.14632 -0.00106 -0.00039 -0.02081 -0.01994 2.12638 A20 2.06745 0.00245 -0.00138 0.01549 0.01235 2.07980 A21 2.06707 -0.00196 0.00221 0.00452 0.00816 2.07523 A22 1.56672 0.01449 0.06985 0.06619 0.13279 1.69950 D1 0.02791 -0.00043 0.01331 0.02169 0.03517 0.06308 D2 2.93090 -0.00027 0.02620 0.03426 0.05927 2.99017 D3 -2.91837 -0.00072 0.00602 0.02384 0.03005 -2.88832 D4 -0.01538 -0.00057 0.01892 0.03642 0.05415 0.03877 D5 2.91496 0.00490 0.01033 0.01988 0.03049 2.94544 D6 -0.33365 -0.00261 0.03684 0.01937 0.05498 -0.27867 D7 -0.02668 0.00364 0.00280 0.02150 0.02459 -0.00209 D8 3.00789 -0.00387 0.02930 0.02098 0.04908 3.05697 D9 -2.97261 0.00233 -0.00435 -0.00647 -0.00881 -2.98142 D10 0.31955 0.00238 -0.01576 0.01605 0.00082 0.32037 D11 -0.07011 0.00201 0.00856 0.00326 0.01273 -0.05739 D12 -3.06114 0.00206 -0.00286 0.02578 0.02236 -3.03878 D13 -1.99054 0.00885 0.03020 0.01177 0.04647 -1.94406 D14 1.29376 0.00862 0.01920 0.03332 0.05548 1.34924 D15 0.65622 0.00913 0.01567 0.06400 0.08636 0.74258 D16 1.94857 0.01041 0.00642 0.03908 0.04704 1.99561 D17 -1.29425 0.00323 0.03149 0.03694 0.06892 -1.22533 D18 -1.02070 0.00200 -0.00773 0.02393 0.02338 -0.99733 D19 1.89366 0.00125 0.00484 0.01758 0.02646 1.92012 D20 -1.43433 0.00242 0.00047 0.00474 0.00796 -1.42637 D21 -2.92893 0.00005 -0.00393 0.01174 0.00942 -2.91952 D22 0.13777 -0.00912 0.01569 -0.00070 0.01950 0.15726 D23 0.00873 0.00276 -0.00690 0.00123 -0.00521 0.00352 D24 3.07543 -0.00642 0.01272 -0.01122 0.00487 3.08030 D25 1.50514 0.00601 -0.01839 0.00036 -0.01878 1.48636 D26 -1.70790 -0.00272 0.00036 -0.01265 -0.01023 -1.71813 Item Value Threshold Converged? Maximum Force 0.032800 0.000450 NO RMS Force 0.009441 0.000300 NO Maximum Displacement 0.368760 0.001800 NO RMS Displacement 0.122011 0.001200 NO Predicted change in Energy=-6.711752D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689860 0.613490 0.063394 2 6 0 0.654318 0.590217 0.063384 3 1 0 -1.169016 1.517894 0.340731 4 1 0 1.159995 1.461080 0.397697 5 6 0 1.352073 -0.543492 -0.104685 6 1 0 2.409829 -0.531021 0.050574 7 1 0 1.004293 -1.470608 -0.514940 8 6 0 -1.334289 -0.395961 -0.049294 9 1 0 -2.377114 -0.370638 0.132323 10 1 0 -0.915031 -1.439204 -0.431858 11 6 0 -0.566473 -1.762203 1.599596 12 1 0 -1.115253 -2.386795 1.105344 13 1 0 -1.063144 -1.134963 2.330294 14 6 0 0.600072 -1.874124 1.528045 15 1 0 1.258436 -1.356853 2.193948 16 1 0 1.003231 -2.535843 0.837692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344380 0.000000 3 H 1.060402 2.064474 0.000000 4 H 2.062070 1.061073 2.330400 0.000000 5 C 2.352945 1.341792 3.286883 2.075474 0.000000 6 H 3.304261 2.083064 4.134051 2.377193 1.069163 7 H 2.747379 2.168858 3.792966 3.074402 1.071823 8 C 1.202904 2.222567 1.960173 3.141632 2.690980 9 H 1.954503 3.180814 2.251553 3.992086 3.740707 10 H 2.123565 2.612790 3.066893 3.661358 2.459493 11 C 2.831794 3.063357 3.564665 3.849000 2.840889 12 H 3.204423 3.616581 3.979211 4.525887 3.309023 13 H 2.887086 3.326380 3.317714 3.926413 3.480264 14 C 3.161859 2.867255 4.005643 3.565779 2.236491 15 H 3.495335 2.948786 4.194175 3.343195 2.440090 16 H 3.658469 3.239374 4.625842 4.024122 2.231418 6 7 8 9 10 6 H 0.000000 7 H 1.782740 0.000000 8 C 3.747884 2.615465 0.000000 9 H 4.790326 3.614249 1.058825 0.000000 10 H 3.480263 1.921378 1.187639 1.896791 0.000000 11 C 3.574025 2.650207 2.274862 2.714362 2.086295 12 H 4.121000 2.820849 2.311835 2.569815 1.816867 13 H 4.198025 3.533032 2.506409 2.672412 2.782802 14 C 2.694822 2.121322 2.900813 3.615542 2.515137 15 H 2.569389 2.723160 3.560571 4.294198 3.409633 16 H 2.572428 1.721726 3.290872 4.075830 2.548353 11 12 13 14 15 11 C 0.000000 12 H 0.967243 0.000000 13 H 1.083527 1.752228 0.000000 14 C 1.174085 1.839524 1.989033 0.000000 15 H 1.961595 2.807176 2.336142 1.069784 0.000000 16 H 1.908661 2.140520 2.908648 1.037784 1.815096 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 1.374144 -0.551043 -0.208548 2 6 0 1.195339 0.779590 -0.277845 3 1 0 2.048356 -0.996072 -0.895455 4 1 0 1.694777 1.301828 -1.054829 5 6 0 0.244580 1.413160 0.425753 6 1 0 0.048476 2.444595 0.223773 7 1 0 -0.281207 1.052269 1.287211 8 6 0 0.658111 -1.245585 0.463677 9 1 0 0.707791 -2.298178 0.360290 10 1 0 -0.070966 -0.857340 1.317024 11 6 0 -1.449206 -0.766230 -0.246555 12 1 0 -1.652015 -1.296125 0.536796 13 1 0 -1.244263 -1.299346 -1.167325 14 6 0 -1.644254 0.390497 -0.197433 15 1 0 -1.634889 1.002060 -1.075124 16 1 0 -1.888346 0.823970 0.713344 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0759477 3.6644589 2.4641994 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.4301666742 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) = -231.481902371 A.U. after 15 cycles Convg = 0.1783D-08 -V/T = 1.9931 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 0.048932966 0.173713794 0.019418935 2 6 0.094793418 -0.011299052 -0.008274067 3 1 -0.005072889 0.011441415 0.003696707 4 1 0.009872825 0.007099831 0.001181771 5 6 0.022871209 0.026476108 -0.023302907 6 1 0.005208813 0.000212775 0.000235468 7 1 -0.001204887 0.019960838 -0.013871268 8 6 -0.127267240 -0.229110436 -0.062707789 9 1 -0.014799945 -0.010054251 -0.003591491 10 1 -0.030354319 0.069449874 0.004103171 11 6 -0.243612827 0.065094917 0.108521861 12 1 -0.075359955 -0.064754018 -0.044131481 13 1 0.000646836 -0.006321317 -0.005291268 14 6 0.284455062 -0.018527308 0.024939057 15 1 0.009074792 -0.003790272 -0.002477473 16 1 0.021816140 -0.029592900 0.001550775 ------------------------------------------------------------------- Cartesian Forces: Max 0.284455062 RMS 0.078280752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.329837910 RMS 0.056631580 Search for a local minimum. Step number 11 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 ITU= 0 0 1 0 0 -1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01048 0.01539 0.02137 0.02383 0.02663 Eigenvalues --- 0.02783 0.02973 0.03011 0.03206 0.03361 Eigenvalues --- 0.03704 0.04940 0.05557 0.06624 0.08439 Eigenvalues --- 0.09551 0.11174 0.11693 0.12377 0.13583 Eigenvalues --- 0.13801 0.15156 0.15956 0.17754 0.19416 Eigenvalues --- 0.19679 0.29557 0.31322 0.34286 0.35955 Eigenvalues --- 0.36160 0.36788 0.37090 0.38358 0.40286 Eigenvalues --- 0.40624 0.45940 0.58665 0.63216 0.96594 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.19684030D-02 EMin= 1.04809298D-02 Quartic linear search produced a step of -0.92092. Iteration 1 RMS(Cart)= 0.08618180 RMS(Int)= 0.01807422 Iteration 2 RMS(Cart)= 0.02416784 RMS(Int)= 0.00145750 Iteration 3 RMS(Cart)= 0.00011586 RMS(Int)= 0.00145393 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00145393 Iteration 1 RMS(Cart)= 0.00031784 RMS(Int)= 0.00006984 Iteration 2 RMS(Cart)= 0.00004053 RMS(Int)= 0.00007368 Iteration 3 RMS(Cart)= 0.00000565 RMS(Int)= 0.00007477 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00007496 Iteration 5 RMS(Cart)= 0.00000028 RMS(Int)= 0.00007499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54051 0.11734 0.11623 0.02886 0.14452 2.68503 R2 2.00387 0.01302 0.02871 -0.00313 0.02558 2.02945 R3 2.27316 0.24548 0.30007 -0.03108 0.26979 2.54294 R4 2.00514 0.01090 0.02723 -0.00281 0.02441 2.02955 R5 2.53562 0.00052 -0.02649 0.02551 -0.00240 2.53322 R6 2.02042 0.00519 0.02365 -0.01013 0.01353 2.03395 R7 2.02545 -0.00528 -0.04132 0.01895 -0.02378 2.00167 R8 4.22636 0.04557 0.00000 0.00000 0.00000 4.22636 R9 3.25359 0.01941 0.03241 0.17790 0.20881 3.46240 R10 2.00089 0.01372 0.02871 -0.00210 0.02661 2.02750 R11 2.24431 -0.07521 -0.12986 -0.06815 -0.19696 2.04736 R12 4.29887 0.02275 0.00000 0.00000 0.00000 4.29887 R13 3.43338 0.01785 0.03760 0.17492 0.21146 3.64484 R14 1.82782 0.11696 0.10533 0.08044 0.18473 2.01256 R15 2.04757 -0.00752 -0.02612 0.00172 -0.02440 2.02317 R16 2.21870 0.32984 0.31467 0.01248 0.32785 2.54655 R17 2.02160 0.00221 -0.00864 0.00493 -0.00371 2.01789 R18 1.96113 0.02624 0.05545 -0.00607 0.05055 2.01168 A1 2.05619 -0.01467 -0.01391 0.00057 -0.01337 2.04283 A2 2.11896 0.02673 0.02060 0.00671 0.02713 2.14609 A3 2.09226 -0.01186 -0.00732 -0.01036 -0.01753 2.07473 A4 2.05137 -0.00667 0.00992 -0.02023 -0.00882 2.04255 A5 2.13479 0.02416 -0.00358 0.01726 0.01113 2.14592 A6 2.07727 -0.01711 -0.01045 0.00235 -0.00707 2.07020 A7 2.07879 -0.00010 -0.00755 0.01228 0.00513 2.08392 A8 2.22693 -0.00090 0.01709 -0.05209 -0.03843 2.18850 A9 1.96783 0.00038 -0.00840 0.02889 0.02105 1.98888 A10 1.80767 0.00677 0.14222 -0.16004 -0.02248 1.78518 A11 2.08460 0.02032 0.00791 0.01098 0.01686 2.10146 A12 2.18732 -0.01652 0.01365 -0.03010 -0.01674 2.17058 A13 2.00859 -0.00372 -0.02313 0.01385 -0.01108 1.99752 A14 1.71803 0.00565 -0.08855 0.00730 -0.08252 1.63551 A15 2.04692 -0.01458 -0.02044 0.00691 -0.01340 2.03352 A16 2.06125 0.02275 0.00414 0.02770 0.03213 2.09338 A17 2.15522 -0.00633 0.01910 -0.03883 -0.02017 2.13505 A18 1.60382 0.00820 0.08249 -0.07749 0.00317 1.60699 A19 2.12638 0.00686 0.01836 -0.00104 0.01406 2.14044 A20 2.07980 0.00599 -0.01138 -0.00810 -0.01894 2.06086 A21 2.07523 -0.01304 -0.00751 0.00327 -0.00739 2.06783 A22 1.69950 0.00451 -0.12229 0.04558 -0.07613 1.62337 D1 0.06308 -0.00183 -0.03239 0.00392 -0.02895 0.03413 D2 2.99017 -0.00211 -0.05458 0.00066 -0.05419 2.93598 D3 -2.88832 -0.00152 -0.02767 0.02349 -0.00536 -2.89368 D4 0.03877 -0.00180 -0.04987 0.02022 -0.03059 0.00817 D5 2.94544 -0.00384 -0.02807 0.02030 -0.00684 2.93861 D6 -0.27867 -0.00273 -0.05063 -0.06016 -0.11100 -0.38968 D7 -0.00209 -0.00334 -0.02264 0.03904 0.01660 0.01451 D8 3.05697 -0.00223 -0.04520 -0.04142 -0.08756 2.96941 D9 -2.98142 -0.00235 0.00811 0.00375 0.01153 -2.96989 D10 0.32037 0.00266 -0.00076 0.09093 0.08864 0.40901 D11 -0.05739 -0.00130 -0.01172 -0.00218 -0.01424 -0.07163 D12 -3.03878 0.00371 -0.02059 0.08500 0.06286 -2.97592 D13 -1.94406 -0.00759 -0.04280 -0.01405 -0.05678 -2.00084 D14 1.34924 -0.00282 -0.05109 0.06924 0.01754 1.36678 D15 0.74258 0.00427 -0.07953 0.05274 -0.03090 0.71168 D16 1.99561 -0.01616 -0.04332 0.08226 0.04036 2.03597 D17 -1.22533 -0.01404 -0.06347 0.00489 -0.05706 -1.28240 D18 -0.99733 0.00793 -0.02153 0.03774 0.01503 -0.98230 D19 1.92012 0.00644 -0.02437 0.05073 0.02404 1.94415 D20 -1.42637 0.01502 -0.00733 0.02440 0.01415 -1.41222 D21 -2.91952 -0.00346 -0.00867 0.04084 0.03276 -2.88676 D22 0.15726 -0.00739 -0.01795 -0.06582 -0.08466 0.07260 D23 0.00352 0.00497 0.00480 0.01919 0.02364 0.02716 D24 3.08030 0.00104 -0.00448 -0.08747 -0.09378 2.98652 D25 1.48636 0.00354 0.01729 0.05422 0.07238 1.55874 D26 -1.71813 0.00045 0.00942 -0.04943 -0.03923 -1.75736 Item Value Threshold Converged? Maximum Force 0.330902 0.000450 NO RMS Force 0.057090 0.000300 NO Maximum Displacement 0.343324 0.001800 NO RMS Displacement 0.104234 0.001200 NO Predicted change in Energy=-3.012003D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690076 0.629233 0.050158 2 6 0 0.730575 0.605586 0.045354 3 1 0 -1.162207 1.543169 0.358634 4 1 0 1.234617 1.492447 0.381325 5 6 0 1.440587 -0.523037 -0.092822 6 1 0 2.504333 -0.501311 0.069774 7 1 0 1.093033 -1.414767 -0.546705 8 6 0 -1.441227 -0.480306 -0.074417 9 1 0 -2.496062 -0.446437 0.118738 10 1 0 -1.096711 -1.405031 -0.521606 11 6 0 -0.647006 -1.742726 1.643286 12 1 0 -1.284067 -2.411477 1.113050 13 1 0 -1.109592 -1.137337 2.395441 14 6 0 0.691053 -1.860650 1.535331 15 1 0 1.367670 -1.378472 2.206101 16 1 0 1.077145 -2.587910 0.860603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420856 0.000000 3 H 1.073938 2.135375 0.000000 4 H 2.135241 1.073992 2.397468 0.000000 5 C 2.426499 1.340522 3.353737 2.080725 0.000000 6 H 3.388623 2.090942 4.207951 2.384180 1.076321 7 H 2.777348 2.136290 3.828202 3.055025 1.059238 8 C 1.345668 2.431096 2.088022 3.355533 2.882190 9 H 2.103177 3.394602 2.407333 4.212623 3.943074 10 H 2.151858 2.775427 3.077498 3.826977 2.720229 11 C 2.857639 3.156847 3.565511 3.949607 2.976534 12 H 3.275436 3.781722 4.027805 4.703171 3.527615 13 H 2.965992 3.456429 3.366966 4.058047 3.615554 14 C 3.211351 2.881651 4.050330 3.587541 2.236491 15 H 3.593507 3.001867 4.283620 3.404363 2.454004 16 H 3.758976 3.314085 4.725726 4.111426 2.303218 6 7 8 9 10 6 H 0.000000 7 H 1.790591 0.000000 8 C 3.948250 2.742034 0.000000 9 H 5.000936 3.776517 1.072908 0.000000 10 H 3.759515 2.189909 1.083414 1.813043 0.000000 11 C 3.734700 2.816266 2.274862 2.724632 2.236745 12 H 4.369111 3.065750 2.272487 2.513756 1.928765 13 H 4.344388 3.685749 2.577182 2.753727 2.929332 14 C 2.698823 2.166858 3.007201 3.763567 2.763092 15 H 2.573967 2.766710 3.727918 4.489343 3.676175 16 H 2.648806 1.832221 3.414448 4.231321 2.834670 11 12 13 14 15 11 C 0.000000 12 H 1.064999 0.000000 13 H 1.070617 1.816149 0.000000 14 C 1.347576 2.093521 2.122567 0.000000 15 H 2.123290 3.048535 2.496162 1.067819 0.000000 16 H 2.073553 2.381214 3.040018 1.064534 1.832351 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 1.359338 -0.626260 -0.242255 2 6 0 1.252212 0.790351 -0.266119 3 1 0 1.989133 -1.080906 -0.983873 4 1 0 1.782667 1.306895 -1.044102 5 6 0 0.335201 1.464286 0.442332 6 1 0 0.198221 2.516782 0.263574 7 1 0 -0.145494 1.110557 1.317428 8 6 0 0.543432 -1.410035 0.486317 9 1 0 0.534162 -2.472331 0.336070 10 1 0 -0.012349 -1.074997 1.353867 11 6 0 -1.494463 -0.765529 -0.292522 12 1 0 -1.728509 -1.395223 0.533875 13 1 0 -1.363967 -1.248171 -1.239225 14 6 0 -1.619686 0.571170 -0.176258 15 1 0 -1.620631 1.225101 -1.020421 16 1 0 -1.889436 0.968397 0.773836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4341612 3.6030914 2.3031859 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 227.7739550583 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) = -231.593460373 A.U. after 14 cycles Convg = 0.7981D-08 -V/T = 2.0007 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 -0.001679690 -0.001840767 -0.001972184 2 6 -0.002164760 0.001562646 -0.000346557 3 1 -0.000928309 -0.000131143 0.000627829 4 1 0.000422496 0.000765839 -0.001329090 5 6 0.017227694 0.014397680 -0.013313949 6 1 -0.000536034 -0.000683595 -0.000523465 7 1 -0.004134675 0.006387384 -0.014571766 8 6 -0.001234263 0.001617343 -0.014674614 9 1 -0.001589601 0.000526736 -0.002038968 10 1 -0.002336851 0.018040817 -0.005195211 11 6 0.010807289 -0.011105286 0.018002952 12 1 -0.003095420 -0.008010774 0.007887281 13 1 0.000608457 -0.000020894 0.000206292 14 6 -0.018244375 -0.009025772 0.015297330 15 1 0.000783494 -0.001196485 0.001507981 16 1 0.006094548 -0.011283730 0.010436140 ------------------------------------------------------------------- Cartesian Forces: Max 0.018244375 RMS 0.008145503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023937810 RMS 0.004993535 Search for a local minimum. Step number 12 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 DE= -1.52D-02 DEPred=-3.01D-02 R= 5.03D-01 SS= 1.41D+00 RLast= 4.33D-01 DXNew= 1.2000D+00 1.2986D+00 Trust test= 5.03D-01 RLast= 4.33D-01 DXMaxT set to 1.20D+00 ITU= 1 0 0 1 0 0 -1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01048 0.01537 0.02088 0.02294 0.02577 Eigenvalues --- 0.02752 0.02915 0.02993 0.03191 0.03353 Eigenvalues --- 0.03678 0.04640 0.05476 0.06469 0.07831 Eigenvalues --- 0.09681 0.11030 0.11638 0.12092 0.12567 Eigenvalues --- 0.13649 0.15200 0.15755 0.17707 0.19352 Eigenvalues --- 0.19787 0.29618 0.31339 0.34531 0.35952 Eigenvalues --- 0.36184 0.36756 0.37075 0.38192 0.40270 Eigenvalues --- 0.40549 0.45712 0.58966 0.63300 0.94134 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.06588705D-03 EMin= 1.04834004D-02 Quartic linear search produced a step of 0.51059. Iteration 1 RMS(Cart)= 0.05077865 RMS(Int)= 0.01766668 Iteration 2 RMS(Cart)= 0.01704375 RMS(Int)= 0.00144388 Iteration 3 RMS(Cart)= 0.00020881 RMS(Int)= 0.00143620 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00143620 Iteration 1 RMS(Cart)= 0.00042995 RMS(Int)= 0.00018693 Iteration 2 RMS(Cart)= 0.00012987 RMS(Int)= 0.00020584 Iteration 3 RMS(Cart)= 0.00004017 RMS(Int)= 0.00021834 Iteration 4 RMS(Cart)= 0.00001247 RMS(Int)= 0.00022273 Iteration 5 RMS(Cart)= 0.00000388 RMS(Int)= 0.00022414 Iteration 6 RMS(Cart)= 0.00000120 RMS(Int)= 0.00022458 Iteration 7 RMS(Cart)= 0.00000037 RMS(Int)= 0.00022472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68503 0.00257 0.00935 -0.01573 -0.00704 2.67798 R2 2.02945 0.00048 -0.00286 0.00306 0.00020 2.02965 R3 2.54294 -0.00170 -0.02862 0.00965 -0.01905 2.52389 R4 2.02955 0.00041 -0.00263 0.00306 0.00043 2.02999 R5 2.53322 0.00401 0.01346 -0.00168 0.01114 2.54436 R6 2.03395 -0.00062 -0.00621 0.00100 -0.00520 2.02875 R7 2.00167 0.00401 0.01077 0.01176 0.02345 2.02512 R8 4.22636 0.02394 0.00000 0.00000 0.00000 4.22636 R9 3.46240 0.01393 0.08865 0.24421 0.33497 3.79737 R10 2.02750 0.00121 -0.00233 0.00380 0.00147 2.02897 R11 2.04736 -0.01178 -0.02857 -0.01187 -0.04068 2.00667 R12 4.29887 0.01867 0.00000 0.00000 0.00000 4.29887 R13 3.64484 0.01303 0.08712 0.20481 0.29055 3.93539 R14 2.01256 0.00222 0.03592 -0.02114 0.01481 2.02736 R15 2.02317 -0.00013 0.00202 -0.00160 0.00042 2.02359 R16 2.54655 -0.00302 -0.00707 0.00323 -0.00319 2.54336 R17 2.01789 0.00090 0.00289 0.00135 0.00425 2.02214 R18 2.01168 0.00530 -0.00493 0.02614 0.02189 2.03356 A1 2.04283 0.00002 0.00089 0.00890 0.01082 2.05365 A2 2.14609 0.00181 0.00243 -0.01287 -0.01296 2.13313 A3 2.07473 -0.00175 -0.00489 0.00388 0.00035 2.07508 A4 2.04255 -0.00041 -0.01000 0.01434 0.00582 2.04837 A5 2.14592 0.00093 0.00767 -0.01622 -0.01172 2.13420 A6 2.07020 -0.00043 0.00218 0.00456 0.00811 2.07831 A7 2.08392 0.00237 0.00681 0.00679 0.01275 2.09666 A8 2.18850 -0.00310 -0.02910 -0.00801 -0.03885 2.14965 A9 1.98888 0.00054 0.01540 -0.00517 0.00865 1.99753 A10 1.78518 -0.00021 -0.09033 -0.05629 -0.14479 1.64039 A11 2.10146 0.00042 0.00422 -0.00451 -0.00166 2.09980 A12 2.17058 -0.00115 -0.01612 -0.00821 -0.02903 2.14155 A13 1.99752 0.00030 0.00717 0.00144 0.00717 2.00469 A14 1.63551 0.00492 0.00697 -0.06523 -0.05646 1.57905 A15 2.03352 0.00040 0.00449 -0.01519 -0.01165 2.02188 A16 2.09338 0.00075 0.01411 0.02098 0.03597 2.12935 A17 2.13505 -0.00097 -0.02089 -0.00894 -0.03032 2.10474 A18 1.60699 0.00014 -0.04412 -0.03332 -0.07578 1.53121 A19 2.14044 -0.00114 -0.00300 -0.02259 -0.02858 2.11186 A20 2.06086 0.00306 -0.00336 0.04600 0.04121 2.10207 A21 2.06783 -0.00227 0.00039 -0.03219 -0.03449 2.03334 A22 1.62337 0.00339 0.02893 -0.10251 -0.07410 1.54927 D1 0.03413 -0.00036 0.00318 -0.03500 -0.03200 0.00212 D2 2.93598 0.00000 0.00260 -0.02124 -0.01991 2.91607 D3 -2.89368 -0.00055 0.01261 -0.03523 -0.02278 -2.91646 D4 0.00817 -0.00019 0.01203 -0.02147 -0.01069 -0.00252 D5 2.93861 0.00212 0.01208 0.03316 0.04505 2.98366 D6 -0.38968 -0.00084 -0.02860 -0.04317 -0.07269 -0.46237 D7 0.01451 0.00172 0.02103 0.03240 0.05320 0.06770 D8 2.96941 -0.00125 -0.01965 -0.04394 -0.06455 2.90486 D9 -2.96989 0.00015 0.00139 -0.01299 -0.00989 -2.97978 D10 0.40901 0.00104 0.04568 0.02166 0.06716 0.47617 D11 -0.07163 0.00052 -0.00077 0.00218 0.00204 -0.06959 D12 -2.97592 0.00141 0.04351 0.03683 0.07909 -2.89682 D13 -2.00084 0.00078 -0.00526 -0.08422 -0.08540 -2.08624 D14 1.36678 0.00137 0.03728 -0.05268 -0.01326 1.35352 D15 0.71168 0.00433 0.02832 0.09212 0.12237 0.83405 D16 2.03597 0.00246 0.04463 0.01660 0.06223 2.09820 D17 -1.28240 -0.00033 0.00605 -0.05618 -0.05022 -1.33261 D18 -0.98230 -0.00072 0.01961 -0.00228 0.01893 -0.96337 D19 1.94415 -0.00049 0.02578 -0.03256 -0.00515 1.93900 D20 -1.41222 0.00025 0.01129 -0.04954 -0.03778 -1.45001 D21 -2.88676 -0.00009 0.02153 0.03462 0.05675 -2.83001 D22 0.07260 -0.00260 -0.03327 -0.02480 -0.05565 0.01695 D23 0.02716 0.00088 0.00941 0.01614 0.02550 0.05266 D24 2.98652 -0.00163 -0.04540 -0.04327 -0.08691 2.89962 D25 1.55874 0.00020 0.02737 -0.05345 -0.02637 1.53237 D26 -1.75736 -0.00211 -0.02525 -0.10977 -0.13372 -1.89108 Item Value Threshold Converged? Maximum Force 0.012210 0.000450 NO RMS Force 0.003029 0.000300 NO Maximum Displacement 0.198299 0.001800 NO RMS Displacement 0.060990 0.001200 NO Predicted change in Energy=-6.467214D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684079 0.634723 0.070164 2 6 0 0.732490 0.604678 0.044081 3 1 0 -1.157582 1.537142 0.409289 4 1 0 1.251121 1.487956 0.367803 5 6 0 1.424653 -0.539155 -0.115288 6 1 0 2.489903 -0.547427 0.017825 7 1 0 1.035910 -1.392128 -0.634660 8 6 0 -1.422361 -0.470072 -0.064606 9 1 0 -2.482321 -0.437293 0.103348 10 1 0 -1.079323 -1.329277 -0.585849 11 6 0 -0.651692 -1.770651 1.635263 12 1 0 -1.285936 -2.478940 1.138237 13 1 0 -1.124002 -1.163262 2.380043 14 6 0 0.690190 -1.834458 1.553438 15 1 0 1.310365 -1.320105 2.257618 16 1 0 1.164729 -2.600754 0.965539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417128 0.000000 3 H 1.074044 2.138981 0.000000 4 H 2.135789 1.074222 2.409562 0.000000 5 C 2.420565 1.346418 3.354717 2.091093 0.000000 6 H 3.387386 2.101556 4.219339 2.408287 1.073567 7 H 2.750139 2.130724 3.805504 3.057143 1.071648 8 C 1.335587 2.410453 2.079325 3.341909 2.848303 9 H 2.093799 3.379975 2.397276 4.208933 3.914413 10 H 2.108047 2.723905 3.035256 3.778520 2.667511 11 C 2.869914 3.176477 3.563767 3.980662 2.981982 12 H 3.346327 3.844466 4.083718 4.771424 3.561093 13 H 2.960038 3.468270 3.343229 4.088921 3.621026 14 C 3.191484 2.868681 4.011361 3.571947 2.236491 15 H 3.547410 2.989728 4.203682 3.385280 2.500725 16 H 3.832505 3.363140 4.777523 4.133074 2.342208 6 7 8 9 10 6 H 0.000000 7 H 1.803705 0.000000 8 C 3.913897 2.686679 0.000000 9 H 4.974180 3.719451 1.073685 0.000000 10 H 3.703388 2.116729 1.061886 1.799731 0.000000 11 C 3.739252 2.853740 2.274862 2.734193 2.304565 12 H 4.386688 3.116937 2.345420 2.582761 2.082519 13 H 4.361151 3.715647 2.558484 2.748709 2.970870 14 C 2.693237 2.258972 2.990399 3.757613 2.821866 15 H 2.646699 2.906163 3.685523 4.450248 3.714296 16 H 2.621145 2.009479 3.506286 4.327229 3.009855 11 12 13 14 15 11 C 0.000000 12 H 1.072835 0.000000 13 H 1.070838 1.816401 0.000000 14 C 1.345887 2.119628 2.103585 0.000000 15 H 2.107127 3.055600 2.442485 1.070068 0.000000 16 H 2.106416 2.459761 3.050491 1.076115 1.825032 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 1.335693 -0.659345 -0.262879 2 6 0 1.272252 0.756297 -0.276485 3 1 0 1.922853 -1.139554 -1.023282 4 1 0 1.815005 1.267447 -1.049852 5 6 0 0.376764 1.443053 0.457892 6 1 0 0.257561 2.499982 0.312159 7 1 0 -0.038517 1.071917 1.373441 8 6 0 0.512495 -1.401912 0.481925 9 1 0 0.487447 -2.468629 0.362394 10 1 0 0.065870 -1.042236 1.375659 11 6 0 -1.533259 -0.733214 -0.254773 12 1 0 -1.830605 -1.349065 0.571839 13 1 0 -1.414683 -1.236148 -1.192692 14 6 0 -1.591706 0.610310 -0.200559 15 1 0 -1.569308 1.199423 -1.093583 16 1 0 -1.929052 1.105727 0.693187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4663069 3.5792220 2.3125270 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 227.7771317178 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) = -231.600587484 A.U. after 12 cycles Convg = 0.8217D-08 -V/T = 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005875786 0.010365488 0.001960335 2 6 0.000511210 0.002066173 0.000226539 3 1 0.000434039 0.000667340 0.000353130 4 1 0.000545100 -0.000139037 0.000258675 5 6 0.007630271 0.007428159 -0.016586762 6 1 0.000822967 -0.000312199 -0.000104777 7 1 -0.000168693 0.007458960 -0.003831580 8 6 -0.016233631 0.002855859 -0.012595949 9 1 -0.000745346 -0.000635627 -0.000078497 10 1 0.002094115 -0.001058165 -0.005781221 11 6 0.000179894 -0.008212324 0.011658406 12 1 0.002269033 -0.003282513 0.005452014 13 1 -0.000817800 -0.000008058 -0.000222623 14 6 -0.002215818 -0.015773850 0.010972467 15 1 0.000698410 0.000630524 -0.000818761 16 1 -0.000879536 -0.002050729 0.009138606 ------------------------------------------------------------------- Cartesian Forces: Max 0.016586762 RMS 0.006115810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017303115 RMS 0.003888158 Search for a local minimum. Step number 13 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -7.13D-03 DEPred=-6.47D-03 R= 1.10D+00 SS= 1.41D+00 RLast= 5.79D-01 DXNew= 2.0182D+00 1.7382D+00 Trust test= 1.10D+00 RLast= 5.79D-01 DXMaxT set to 1.74D+00 ITU= 1 1 0 0 1 0 0 -1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01073 0.01498 0.01717 0.02198 0.02454 Eigenvalues --- 0.02741 0.02915 0.02993 0.03177 0.03304 Eigenvalues --- 0.03661 0.04209 0.05389 0.06247 0.07345 Eigenvalues --- 0.09664 0.10945 0.11421 0.11935 0.12867 Eigenvalues --- 0.13633 0.15219 0.15572 0.17631 0.19223 Eigenvalues --- 0.20003 0.29304 0.31604 0.34298 0.35946 Eigenvalues --- 0.36160 0.36697 0.37074 0.38124 0.40281 Eigenvalues --- 0.40551 0.46863 0.59767 0.64794 0.97483 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.49138402D-03 EMin= 1.07339118D-02 Quartic linear search produced a step of 0.45829. Iteration 1 RMS(Cart)= 0.05079575 RMS(Int)= 0.01501151 Iteration 2 RMS(Cart)= 0.01428929 RMS(Int)= 0.00088530 Iteration 3 RMS(Cart)= 0.00013065 RMS(Int)= 0.00087915 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00087915 Iteration 1 RMS(Cart)= 0.00013947 RMS(Int)= 0.00006075 Iteration 2 RMS(Cart)= 0.00004212 RMS(Int)= 0.00006685 Iteration 3 RMS(Cart)= 0.00001274 RMS(Int)= 0.00007079 Iteration 4 RMS(Cart)= 0.00000385 RMS(Int)= 0.00007214 Iteration 5 RMS(Cart)= 0.00000117 RMS(Int)= 0.00007256 Iteration 6 RMS(Cart)= 0.00000035 RMS(Int)= 0.00007268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67798 0.00322 -0.00323 0.01124 0.00767 2.68565 R2 2.02965 0.00048 0.00009 0.00047 0.00056 2.03021 R3 2.52389 0.01479 -0.00873 0.02649 0.01804 2.54193 R4 2.02999 0.00023 0.00020 -0.00065 -0.00046 2.02953 R5 2.54436 0.00265 0.00511 0.01109 0.01553 2.55989 R6 2.02875 0.00081 -0.00239 0.00214 -0.00024 2.02851 R7 2.02512 -0.00226 0.01075 -0.02205 -0.01135 2.01377 R8 4.22636 0.01730 0.00000 0.00000 0.00000 4.22636 R9 3.79737 0.00933 0.15351 0.15375 0.30745 4.10482 R10 2.02897 0.00070 0.00067 -0.00073 -0.00006 2.02891 R11 2.00667 0.00519 -0.01864 0.02762 0.00927 2.01595 R12 4.29887 0.01440 0.00000 0.00000 0.00000 4.29887 R13 3.93539 0.00681 0.13316 0.14111 0.27397 4.20936 R14 2.02736 -0.00162 0.00679 0.00565 0.01221 2.03958 R15 2.02359 0.00020 0.00019 -0.00091 -0.00072 2.02287 R16 2.54336 0.00379 -0.00146 -0.00372 -0.00484 2.53851 R17 2.02214 0.00017 0.00195 -0.00077 0.00118 2.02331 R18 2.03356 -0.00437 0.01003 -0.02940 -0.01881 2.01475 A1 2.05365 -0.00066 0.00496 -0.00655 -0.00134 2.05231 A2 2.13313 0.00008 -0.00594 0.00716 0.00041 2.13354 A3 2.07508 0.00061 0.00016 0.00037 0.00098 2.07606 A4 2.04837 0.00035 0.00267 0.00159 0.00506 2.05343 A5 2.13420 0.00044 -0.00537 0.00492 -0.00238 2.13181 A6 2.07831 -0.00074 0.00372 -0.00646 -0.00184 2.07647 A7 2.09666 0.00058 0.00584 0.00055 0.00644 2.10311 A8 2.14965 -0.00042 -0.01780 -0.00875 -0.02769 2.12197 A9 1.99753 -0.00009 0.00397 0.00729 0.01054 2.00807 A10 1.64039 0.00311 -0.06636 -0.00739 -0.07311 1.56728 A11 2.09980 0.00175 -0.00076 0.01366 0.01163 2.11143 A12 2.14155 -0.00180 -0.01330 -0.02052 -0.03508 2.10647 A13 2.00469 0.00030 0.00329 0.00790 0.00961 2.01430 A14 1.57905 0.00295 -0.02588 -0.02856 -0.05300 1.52605 A15 2.02188 -0.00018 -0.00534 0.00379 -0.00152 2.02036 A16 2.12935 -0.00117 0.01648 -0.03194 -0.01601 2.11334 A17 2.10474 0.00130 -0.01389 0.02546 0.01172 2.11646 A18 1.53121 0.00162 -0.03473 -0.02402 -0.05970 1.47151 A19 2.11186 0.00055 -0.01310 0.01954 0.00500 2.11685 A20 2.10207 0.00005 0.01889 -0.04180 -0.02405 2.07803 A21 2.03334 -0.00048 -0.01581 0.01632 -0.00118 2.03216 A22 1.54927 0.00116 -0.03396 -0.05613 -0.09115 1.45812 D1 0.00212 0.00020 -0.01467 -0.02456 -0.03922 -0.03709 D2 2.91607 0.00032 -0.00913 -0.02515 -0.03515 2.88092 D3 -2.91646 -0.00009 -0.01044 -0.02961 -0.03956 -2.95603 D4 -0.00252 0.00003 -0.00490 -0.03020 -0.03550 -0.03802 D5 2.98366 0.00004 0.02065 0.00048 0.02040 3.00406 D6 -0.46237 0.00107 -0.03331 0.00610 -0.02823 -0.49059 D7 0.06770 -0.00010 0.02438 -0.00380 0.02033 0.08804 D8 2.90486 0.00093 -0.02958 0.00183 -0.02829 2.87657 D9 -2.97978 -0.00028 -0.00453 -0.00577 -0.00883 -2.98860 D10 0.47617 -0.00053 0.03078 -0.00357 0.02791 0.50408 D11 -0.06959 -0.00002 0.00094 -0.00534 -0.00385 -0.07344 D12 -2.89682 -0.00026 0.03625 -0.00314 0.03289 -2.86393 D13 -2.08624 0.00025 -0.03914 0.03667 0.00055 -2.08569 D14 1.35352 -0.00009 -0.00608 0.03967 0.03563 1.38915 D15 0.83405 0.00266 0.05608 -0.01888 0.03789 0.87195 D16 2.09820 -0.00148 0.02852 -0.03373 -0.00553 2.09267 D17 -1.33261 -0.00024 -0.02302 -0.02711 -0.05071 -1.38333 D18 -0.96337 0.00107 0.00868 0.04891 0.05653 -0.90683 D19 1.93900 -0.00061 -0.00236 -0.04543 -0.04737 1.89163 D20 -1.45001 -0.00065 -0.01732 -0.05339 -0.06998 -1.51999 D21 -2.83001 -0.00009 0.02601 -0.01163 0.01388 -2.81613 D22 0.01695 0.00031 -0.02550 -0.03276 -0.05776 -0.04082 D23 0.05266 -0.00035 0.01169 -0.02348 -0.01211 0.04055 D24 2.89962 0.00005 -0.03983 -0.04461 -0.08375 2.81587 D25 1.53237 0.00097 -0.01208 0.05204 0.03825 1.57062 D26 -1.89108 0.00152 -0.06128 0.03291 -0.02872 -1.91980 Item Value Threshold Converged? Maximum Force 0.014352 0.000450 NO RMS Force 0.002556 0.000300 NO Maximum Displacement 0.230127 0.001800 NO RMS Displacement 0.059522 0.001200 NO Predicted change in Energy=-2.641068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678014 0.634264 0.105711 2 6 0 0.741576 0.597756 0.049126 3 1 0 -1.137722 1.523728 0.495236 4 1 0 1.275750 1.473960 0.365919 5 6 0 1.425991 -0.556243 -0.137710 6 1 0 2.494478 -0.578347 -0.037122 7 1 0 1.006812 -1.372116 -0.680142 8 6 0 -1.431590 -0.466770 -0.065255 9 1 0 -2.491440 -0.442863 0.104689 10 1 0 -1.081952 -1.278553 -0.662592 11 6 0 -0.651606 -1.779814 1.620727 12 1 0 -1.241924 -2.554732 1.156065 13 1 0 -1.168304 -1.160119 2.324204 14 6 0 0.690415 -1.803683 1.566612 15 1 0 1.284694 -1.231904 2.249460 16 1 0 1.174904 -2.623587 1.087317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421186 0.000000 3 H 1.074340 2.142008 0.000000 4 H 2.142426 1.073981 2.417446 0.000000 5 C 2.429690 1.354638 3.361476 2.097126 0.000000 6 H 3.399343 2.112658 4.230248 2.420683 1.073439 7 H 2.735282 2.117210 3.790311 3.044129 1.065642 8 C 1.345133 2.422591 2.088682 3.358874 2.859899 9 H 2.109199 3.396817 2.419206 4.234876 3.926560 10 H 2.100553 2.711518 3.032565 3.767349 2.662144 11 C 2.850219 3.172337 3.523695 3.984507 2.984231 12 H 3.404546 3.885584 4.132963 4.815950 3.575693 13 H 2.895152 3.451629 3.247937 4.092268 3.627127 14 C 3.154428 2.841177 3.944819 3.539382 2.236491 15 H 3.454051 2.912748 4.066806 3.296894 2.484968 16 H 3.874332 3.412134 4.785292 4.161787 2.416122 6 7 8 9 10 6 H 0.000000 7 H 1.804631 0.000000 8 C 3.927754 2.672741 0.000000 9 H 4.989774 3.703680 1.073655 0.000000 10 H 3.697614 2.090933 1.066793 1.809351 0.000000 11 C 3.753642 2.865410 2.274862 2.733276 2.376974 12 H 4.392094 3.134813 2.426351 2.669583 2.227496 13 H 4.396622 3.715127 2.501912 2.681677 2.990390 14 C 2.707037 2.309602 2.992195 3.756761 2.895928 15 H 2.668178 2.946091 3.649868 4.413821 3.752764 16 H 2.681164 2.172175 3.574086 4.377578 3.156691 11 12 13 14 15 11 C 0.000000 12 H 1.079298 0.000000 13 H 1.070457 1.820691 0.000000 14 C 1.343324 2.113423 2.107832 0.000000 15 H 2.108262 3.054371 2.455186 1.070691 0.000000 16 H 2.081494 2.418786 3.026921 1.066159 1.816429 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 1.297935 -0.692875 -0.289071 2 6 0 1.284798 0.728212 -0.278710 3 1 0 1.832787 -1.179723 -1.083502 4 1 0 1.838890 1.237409 -1.044957 5 6 0 0.415452 1.435407 0.482314 6 1 0 0.331588 2.499392 0.367538 7 1 0 0.034382 1.049019 1.399420 8 6 0 0.477980 -1.423805 0.487330 9 1 0 0.414999 -2.489680 0.374734 10 1 0 0.123050 -1.039957 1.417241 11 6 0 -1.551734 -0.691553 -0.233129 12 1 0 -1.939532 -1.252523 0.603418 13 1 0 -1.414031 -1.243754 -1.139765 14 6 0 -1.554910 0.651760 -0.228646 15 1 0 -1.456632 1.211060 -1.136338 16 1 0 -1.982621 1.165878 0.601680 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4182878 3.5984880 2.3242837 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 227.5086738706 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) = -231.603261242 A.U. after 13 cycles Convg = 0.3132D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005824066 0.005800059 0.000489442 2 6 -0.001600370 -0.001456030 0.000013751 3 1 0.000538658 0.000750632 -0.000118130 4 1 -0.000102295 -0.000001073 0.001294039 5 6 0.001482856 0.013725575 -0.012903510 6 1 0.000455124 -0.000085385 0.000320607 7 1 -0.000630316 -0.000623728 -0.002928536 8 6 -0.005812315 0.006114370 -0.013118753 9 1 0.000077115 -0.000282336 0.000716993 10 1 -0.000448112 -0.002337144 -0.000924850 11 6 -0.010200148 -0.007752906 0.007397985 12 1 0.003204737 0.001550727 0.005038357 13 1 -0.000200033 -0.000529418 0.000160755 14 6 0.002199766 -0.010836794 0.015110593 15 1 -0.000106449 -0.000142683 -0.000696479 16 1 0.005317716 -0.003893865 0.000147736 ------------------------------------------------------------------- Cartesian Forces: Max 0.015110593 RMS 0.005291629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015094068 RMS 0.003456774 Search for a local minimum. Step number 14 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -2.67D-03 DEPred=-2.64D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 4.83D-01 DXNew= 2.9233D+00 1.4481D+00 Trust test= 1.01D+00 RLast= 4.83D-01 DXMaxT set to 1.74D+00 ITU= 1 1 1 0 0 1 0 0 -1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00949 0.01156 0.01727 0.02278 0.02594 Eigenvalues --- 0.02759 0.02891 0.02986 0.03237 0.03281 Eigenvalues --- 0.03579 0.04023 0.05265 0.06106 0.07119 Eigenvalues --- 0.09585 0.10877 0.11273 0.11797 0.12875 Eigenvalues --- 0.13698 0.15214 0.15387 0.17797 0.19315 Eigenvalues --- 0.21148 0.29216 0.32338 0.34631 0.35950 Eigenvalues --- 0.36235 0.36799 0.37071 0.37992 0.40277 Eigenvalues --- 0.40588 0.47295 0.60998 0.64206 0.93768 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.17651515D-03 EMin= 9.49120324D-03 Quartic linear search produced a step of 0.14411. Iteration 1 RMS(Cart)= 0.03695615 RMS(Int)= 0.00143724 Iteration 2 RMS(Cart)= 0.00206556 RMS(Int)= 0.00059181 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00059180 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059180 Iteration 1 RMS(Cart)= 0.00020560 RMS(Int)= 0.00008933 Iteration 2 RMS(Cart)= 0.00006196 RMS(Int)= 0.00009833 Iteration 3 RMS(Cart)= 0.00001891 RMS(Int)= 0.00010420 Iteration 4 RMS(Cart)= 0.00000579 RMS(Int)= 0.00010622 Iteration 5 RMS(Cart)= 0.00000177 RMS(Int)= 0.00010686 Iteration 6 RMS(Cart)= 0.00000054 RMS(Int)= 0.00010706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68565 -0.00405 0.00110 -0.02010 -0.01942 2.66623 R2 2.03021 0.00035 0.00008 0.00023 0.00031 2.03052 R3 2.54193 0.00633 0.00260 0.00928 0.01202 2.55396 R4 2.02953 0.00033 -0.00007 0.00070 0.00063 2.03016 R5 2.55989 -0.00184 0.00224 -0.00423 -0.00258 2.55732 R6 2.02851 0.00048 -0.00003 0.00044 0.00041 2.02892 R7 2.01377 0.00276 -0.00164 0.00877 0.00715 2.02092 R8 4.22636 0.01509 0.00000 0.00000 0.00000 4.22636 R9 4.10482 0.00513 0.04431 0.16109 0.20612 4.31093 R10 2.02891 0.00003 -0.00001 0.00161 0.00160 2.03051 R11 2.01595 0.00206 0.00134 -0.00203 -0.00040 2.01555 R12 4.29887 0.01279 0.00000 0.00000 0.00000 4.29887 R13 4.20936 0.00338 0.03948 0.12983 0.16819 4.37754 R14 2.03958 -0.00567 0.00176 -0.01391 -0.01232 2.02726 R15 2.02287 -0.00010 -0.00010 -0.00169 -0.00179 2.02108 R16 2.53851 0.01110 -0.00070 0.02117 0.02090 2.55942 R17 2.02331 -0.00058 0.00017 0.00025 0.00042 2.02373 R18 2.01475 0.00345 -0.00271 0.02401 0.02186 2.03661 A1 2.05231 -0.00052 -0.00019 0.00502 0.00493 2.05725 A2 2.13354 -0.00032 0.00006 -0.00812 -0.00868 2.12486 A3 2.07606 0.00079 0.00014 -0.00100 -0.00049 2.07557 A4 2.05343 -0.00088 0.00073 0.00595 0.00742 2.06085 A5 2.13181 0.00131 -0.00034 -0.01821 -0.01995 2.11186 A6 2.07647 -0.00034 -0.00026 0.00913 0.00931 2.08578 A7 2.10311 -0.00179 0.00093 0.00973 0.01085 2.11396 A8 2.12197 0.00288 -0.00399 -0.01691 -0.02095 2.10102 A9 2.00807 -0.00109 0.00152 0.00729 0.00888 2.01695 A10 1.56728 0.00418 -0.01054 -0.04682 -0.05826 1.50901 A11 2.11143 -0.00109 0.00168 -0.01677 -0.01504 2.09638 A12 2.10647 0.00252 -0.00506 0.02941 0.02359 2.13006 A13 2.01430 -0.00095 0.00139 -0.01386 -0.01226 2.00204 A14 1.52605 0.00396 -0.00764 -0.03500 -0.04234 1.48371 A15 2.02036 -0.00055 -0.00022 -0.00691 -0.00788 2.01248 A16 2.11334 -0.00012 -0.00231 0.01787 0.01472 2.12806 A17 2.11646 0.00056 0.00169 -0.02649 -0.02547 2.09099 A18 1.47151 0.00192 -0.00860 -0.03355 -0.04194 1.42957 A19 2.11685 -0.00121 0.00072 -0.02366 -0.02348 2.09338 A20 2.07803 0.00378 -0.00347 0.05857 0.05555 2.13358 A21 2.03216 -0.00176 -0.00017 -0.03049 -0.03082 2.00133 A22 1.45812 0.00093 -0.01314 -0.05328 -0.06535 1.39277 D1 -0.03709 0.00065 -0.00565 0.01871 0.01273 -0.02436 D2 2.88092 0.00104 -0.00507 0.00400 -0.00175 2.87917 D3 -2.95603 0.00083 -0.00570 0.03994 0.03352 -2.92250 D4 -0.03802 0.00122 -0.00512 0.02522 0.01905 -0.01897 D5 3.00406 -0.00049 0.00294 -0.02621 -0.02283 2.98123 D6 -0.49059 0.00095 -0.00407 -0.03296 -0.03758 -0.52817 D7 0.08804 -0.00015 0.00293 -0.00542 -0.00248 0.08556 D8 2.87657 0.00129 -0.00408 -0.01218 -0.01722 2.85935 D9 -2.98860 -0.00076 -0.00127 0.00591 0.00496 -2.98364 D10 0.50408 -0.00054 0.00402 0.00406 0.00730 0.51139 D11 -0.07344 -0.00043 -0.00055 -0.00944 -0.01002 -0.08346 D12 -2.86393 -0.00021 0.00474 -0.01129 -0.00768 -2.87161 D13 -2.08569 -0.00261 0.00008 -0.05435 -0.05284 -2.13853 D14 1.38915 -0.00221 0.00513 -0.05691 -0.05142 1.33774 D15 0.87195 0.00036 0.00546 0.04875 0.05427 0.92622 D16 2.09267 -0.00021 -0.00080 0.01134 0.01194 2.10461 D17 -1.38333 0.00108 -0.00731 0.00376 -0.00311 -1.38644 D18 -0.90683 0.00134 0.00815 -0.01514 -0.00709 -0.91392 D19 1.89163 0.00169 -0.00683 0.04517 0.03847 1.93010 D20 -1.51999 0.00136 -0.01009 -0.02127 -0.03237 -1.55236 D21 -2.81613 -0.00018 0.00200 0.03011 0.03282 -2.78331 D22 -0.04082 0.00203 -0.00832 0.03812 0.03048 -0.01034 D23 0.04055 -0.00071 -0.00174 -0.03645 -0.03802 0.00253 D24 2.81587 0.00151 -0.01207 -0.02845 -0.04036 2.77550 D25 1.57062 -0.00191 0.00551 -0.02335 -0.01668 1.55394 D26 -1.91980 0.00024 -0.00414 -0.01548 -0.01859 -1.93839 Item Value Threshold Converged? Maximum Force 0.011616 0.000450 NO RMS Force 0.002309 0.000300 NO Maximum Displacement 0.107887 0.001800 NO RMS Displacement 0.037583 0.001200 NO Predicted change in Energy=-1.204034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672466 0.641202 0.096537 2 6 0 0.737624 0.608138 0.061601 3 1 0 -1.144533 1.518526 0.499048 4 1 0 1.272576 1.469269 0.417174 5 6 0 1.402784 -0.552763 -0.141433 6 1 0 2.468781 -0.608967 -0.026418 7 1 0 0.958814 -1.336870 -0.717401 8 6 0 -1.414732 -0.472468 -0.091398 9 1 0 -2.474377 -0.450249 0.085275 10 1 0 -1.082337 -1.276668 -0.708144 11 6 0 -0.652561 -1.772313 1.612859 12 1 0 -1.263967 -2.557984 1.213156 13 1 0 -1.135121 -1.133175 2.321721 14 6 0 0.699987 -1.820730 1.561573 15 1 0 1.282081 -1.221489 2.231593 16 1 0 1.229512 -2.652484 1.126502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410910 0.000000 3 H 1.074505 2.136044 0.000000 4 H 2.138151 1.074315 2.418997 0.000000 5 C 2.406002 1.353275 3.345039 2.101811 0.000000 6 H 3.383116 2.118017 4.225918 2.438594 1.073656 7 H 2.690045 2.106852 3.749281 3.043045 1.069426 8 C 1.351496 2.413246 2.094205 3.354194 2.819105 9 H 2.106722 3.381966 2.411591 4.223075 3.885137 10 H 2.119842 2.730798 3.045372 3.788419 2.649722 11 C 2.850383 3.163157 3.508880 3.955207 2.964673 12 H 3.439695 3.918772 4.140308 4.825598 3.601025 13 H 2.883385 3.412842 3.217724 4.024552 3.583988 14 C 3.176644 2.854949 3.960031 3.530099 2.236491 15 H 3.442141 2.890127 4.049426 3.245363 2.468404 16 H 3.940395 3.465202 4.840157 4.182565 2.458965 6 7 8 9 10 6 H 0.000000 7 H 1.813091 0.000000 8 C 3.886455 2.602459 0.000000 9 H 4.946967 3.635545 1.074502 0.000000 10 H 3.677093 2.042059 1.066583 1.802848 0.000000 11 C 3.712597 2.866400 2.274862 2.720364 2.411935 12 H 4.389603 3.187306 2.464542 2.679507 2.316496 13 H 4.333205 3.696257 2.517511 2.694752 3.033721 14 C 2.668092 2.344106 3.003692 3.759556 2.936716 15 H 2.623367 2.968902 3.637324 4.394596 3.773006 16 H 2.653484 2.281248 3.637001 4.433147 3.256293 11 12 13 14 15 11 C 0.000000 12 H 1.072781 0.000000 13 H 1.069508 1.809861 0.000000 14 C 1.354386 2.126512 2.101947 0.000000 15 H 2.104538 3.050540 2.420494 1.070911 0.000000 16 H 2.133880 2.496773 3.054233 1.077728 1.808795 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 1.332708 -0.631695 -0.293792 2 6 0 1.253497 0.776988 -0.291221 3 1 0 1.870347 -1.103114 -1.095833 4 1 0 1.752777 1.312952 -1.077106 5 6 0 0.360121 1.423430 0.493217 6 1 0 0.196932 2.479963 0.394007 7 1 0 0.041021 0.992074 1.418300 8 6 0 0.541087 -1.389858 0.496819 9 1 0 0.516295 -2.456629 0.370562 10 1 0 0.188557 -1.044507 1.442364 11 6 0 -1.514596 -0.752928 -0.240396 12 1 0 -1.922844 -1.360977 0.543484 13 1 0 -1.342880 -1.257204 -1.167794 14 6 0 -1.594838 0.598819 -0.213921 15 1 0 -1.488612 1.158441 -1.120779 16 1 0 -2.079468 1.130471 0.588562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4617666 3.5691236 2.3348381 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 227.5088105083 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) = -231.603900695 A.U. after 12 cycles Convg = 0.8983D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000467577 0.001838692 0.001197926 2 6 0.001467571 0.000867110 0.001266967 3 1 0.000074116 0.000383423 -0.000535784 4 1 0.000014283 -0.000129915 0.000238299 5 6 0.004817887 0.005933739 -0.011600063 6 1 0.000111468 0.000589089 -0.001121279 7 1 0.002314077 -0.000438692 -0.000527814 8 6 -0.009634738 0.007611987 -0.007359029 9 1 0.000018913 -0.000121519 -0.000156877 10 1 0.001901372 -0.002303857 -0.000037695 11 6 0.000842347 -0.007360694 0.008096139 12 1 0.001471332 -0.001278796 0.000135306 13 1 -0.001238096 0.000810615 -0.000326651 14 6 0.001620161 -0.007775647 0.009842854 15 1 -0.000116961 -0.000253496 0.000326719 16 1 -0.004131310 0.001627960 0.000560982 ------------------------------------------------------------------- Cartesian Forces: Max 0.011600063 RMS 0.003902752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012263703 RMS 0.002443190 Search for a local minimum. Step number 15 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -6.39D-04 DEPred=-1.20D-03 R= 5.31D-01 SS= 1.41D+00 RLast= 3.35D-01 DXNew= 2.9233D+00 1.0054D+00 Trust test= 5.31D-01 RLast= 3.35D-01 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 0 0 1 0 0 -1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01051 0.01150 0.01734 0.02325 0.02654 Eigenvalues --- 0.02765 0.02931 0.03000 0.03265 0.03375 Eigenvalues --- 0.03541 0.04243 0.05308 0.05914 0.07781 Eigenvalues --- 0.09708 0.11006 0.11324 0.11767 0.12791 Eigenvalues --- 0.13766 0.15156 0.15339 0.17853 0.19326 Eigenvalues --- 0.21374 0.29056 0.32285 0.35154 0.35943 Eigenvalues --- 0.36248 0.36628 0.37068 0.38051 0.40284 Eigenvalues --- 0.40537 0.44917 0.61679 0.64007 0.88824 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.79849070D-04 EMin= 1.05140410D-02 Quartic linear search produced a step of -0.29683. Iteration 1 RMS(Cart)= 0.02464311 RMS(Int)= 0.00050006 Iteration 2 RMS(Cart)= 0.00056858 RMS(Int)= 0.00019208 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00019208 Iteration 1 RMS(Cart)= 0.00003580 RMS(Int)= 0.00001440 Iteration 2 RMS(Cart)= 0.00000991 RMS(Int)= 0.00001582 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00001672 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00001703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66623 0.00334 0.00576 -0.00236 0.00362 2.66985 R2 2.03052 0.00008 -0.00009 0.00030 0.00021 2.03073 R3 2.55396 0.00367 -0.00357 0.00462 0.00110 2.55506 R4 2.03016 -0.00002 -0.00019 0.00054 0.00035 2.03051 R5 2.55732 0.00214 0.00076 0.00572 0.00667 2.56399 R6 2.02892 -0.00004 -0.00012 0.00100 0.00088 2.02979 R7 2.02092 -0.00042 -0.00212 0.00900 0.00681 2.02773 R8 4.22636 0.01226 0.00000 0.00000 0.00000 4.22636 R9 4.31093 0.00116 -0.06118 0.05841 -0.00278 4.30816 R10 2.03051 -0.00005 -0.00048 -0.00012 -0.00060 2.02992 R11 2.01555 0.00344 0.00012 0.00123 0.00128 2.01683 R12 4.29887 0.00979 0.00000 0.00000 0.00000 4.29886 R13 4.37754 0.00114 -0.04992 0.05455 0.00478 4.38233 R14 2.02726 -0.00058 0.00366 -0.00279 0.00080 2.02806 R15 2.02108 0.00083 0.00053 0.00002 0.00056 2.02163 R16 2.55942 0.00276 -0.00620 0.00904 0.00262 2.56203 R17 2.02373 0.00000 -0.00012 -0.00069 -0.00081 2.02292 R18 2.03661 -0.00225 -0.00649 0.00614 -0.00051 2.03610 A1 2.05725 -0.00034 -0.00146 -0.00078 -0.00243 2.05482 A2 2.12486 0.00075 0.00258 0.00105 0.00402 2.12888 A3 2.07557 -0.00030 0.00014 -0.00022 -0.00025 2.07533 A4 2.06085 -0.00083 -0.00220 -0.00707 -0.00952 2.05133 A5 2.11186 0.00163 0.00592 0.01562 0.02206 2.13393 A6 2.08578 -0.00069 -0.00276 -0.00778 -0.01080 2.07498 A7 2.11396 -0.00035 -0.00322 -0.01052 -0.01384 2.10012 A8 2.10102 0.00103 0.00622 0.02364 0.03004 2.13106 A9 2.01695 -0.00068 -0.00263 -0.01277 -0.01547 2.00148 A10 1.50901 0.00221 0.01729 -0.00743 0.00992 1.51893 A11 2.09638 0.00152 0.00447 0.00192 0.00637 2.10275 A12 2.13006 -0.00278 -0.00700 -0.00810 -0.01498 2.11508 A13 2.00204 0.00134 0.00364 0.00797 0.01152 2.01357 A14 1.48371 0.00458 0.01257 0.01903 0.03185 1.51556 A15 2.01248 -0.00049 0.00234 0.00359 0.00613 2.01861 A16 2.12806 -0.00049 -0.00437 -0.01663 -0.02079 2.10727 A17 2.09099 0.00111 0.00756 0.00615 0.01399 2.10498 A18 1.42957 0.00063 0.01245 -0.03735 -0.02523 1.40434 A19 2.09338 0.00085 0.00697 0.00036 0.00739 2.10077 A20 2.13358 -0.00223 -0.01649 -0.00620 -0.02282 2.11076 A21 2.00133 0.00112 0.00915 0.00109 0.01020 2.01153 A22 1.39277 0.00385 0.01940 -0.01197 0.00701 1.39978 D1 -0.02436 0.00080 -0.00378 0.01978 0.01598 -0.00839 D2 2.87917 0.00121 0.00052 0.02229 0.02279 2.90196 D3 -2.92250 0.00031 -0.00995 0.01960 0.00965 -2.91285 D4 -0.01897 0.00072 -0.00565 0.02210 0.01647 -0.00250 D5 2.98123 0.00061 0.00678 -0.00429 0.00238 2.98360 D6 -0.52817 0.00118 0.01116 0.00321 0.01430 -0.51387 D7 0.08556 0.00012 0.00073 -0.00441 -0.00374 0.08183 D8 2.85935 0.00068 0.00511 0.00309 0.00819 2.86754 D9 -2.98364 -0.00007 -0.00147 -0.00800 -0.00951 -2.99315 D10 0.51139 0.00003 -0.00217 -0.00671 -0.00883 0.50256 D11 -0.08346 0.00033 0.00298 -0.00530 -0.00235 -0.08581 D12 -2.87161 0.00044 0.00228 -0.00401 -0.00167 -2.87328 D13 -2.13853 0.00241 0.01568 0.02623 0.04172 -2.09681 D14 1.33774 0.00247 0.01526 0.02753 0.04270 1.38044 D15 0.92622 0.00000 -0.01611 -0.02348 -0.03976 0.88645 D16 2.10461 -0.00047 -0.00354 -0.01886 -0.02264 2.08197 D17 -1.38644 0.00016 0.00092 -0.01270 -0.01194 -1.39838 D18 -0.91392 0.00173 0.00210 0.02002 0.02217 -0.89175 D19 1.93010 -0.00107 -0.01142 -0.01527 -0.02645 1.90365 D20 -1.55236 -0.00044 0.00961 -0.03576 -0.02548 -1.57783 D21 -2.78331 0.00027 -0.00974 0.02031 0.01035 -2.77296 D22 -0.01034 -0.00033 -0.00905 0.00518 -0.00387 -0.01421 D23 0.00253 0.00060 0.01129 -0.00182 0.00944 0.01197 D24 2.77550 0.00001 0.01198 -0.01695 -0.00479 2.77071 D25 1.55394 0.00038 0.00495 0.02556 0.03002 1.58397 D26 -1.93839 -0.00019 0.00552 0.01112 0.01638 -1.92201 Item Value Threshold Converged? Maximum Force 0.003454 0.000450 NO RMS Force 0.001325 0.000300 NO Maximum Displacement 0.086588 0.001800 NO RMS Displacement 0.024759 0.001200 NO Predicted change in Energy=-4.410276D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675388 0.642485 0.102810 2 6 0 0.736142 0.595008 0.065353 3 1 0 -1.135591 1.529743 0.497501 4 1 0 1.271757 1.453448 0.426944 5 6 0 1.416561 -0.558658 -0.151438 6 1 0 2.484418 -0.587787 -0.039335 7 1 0 1.004634 -1.363684 -0.729059 8 6 0 -1.434013 -0.461921 -0.078554 9 1 0 -2.493303 -0.430122 0.096854 10 1 0 -1.095189 -1.271501 -0.685863 11 6 0 -0.657273 -1.777439 1.606995 12 1 0 -1.239388 -2.590047 1.216382 13 1 0 -1.162416 -1.136178 2.298437 14 6 0 0.697236 -1.808915 1.557751 15 1 0 1.277103 -1.199018 2.219350 16 1 0 1.216775 -2.654437 1.138117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412825 0.000000 3 H 1.074614 2.136321 0.000000 4 H 2.134033 1.074500 2.409590 0.000000 5 C 2.425622 1.356803 3.360956 2.098586 0.000000 6 H 3.393840 2.113394 4.228073 2.419628 1.074120 7 H 2.745759 2.130645 3.802228 3.056783 1.073031 8 C 1.352079 2.418135 2.094665 3.353409 2.853146 9 H 2.110767 3.388392 2.417638 4.222851 3.919848 10 H 2.112245 2.720652 3.041209 3.777051 2.665078 11 C 2.849375 3.153850 3.520969 3.943642 2.979649 12 H 3.465170 3.920734 4.183329 4.824822 3.612691 13 H 2.867336 3.404142 3.217332 4.016695 3.603684 14 C 3.163908 2.829772 3.953483 3.500258 2.236492 15 H 3.418055 2.854973 4.028896 3.201300 2.459704 16 H 3.939776 3.455534 4.842662 4.169353 2.468836 6 7 8 9 10 6 H 0.000000 7 H 1.807622 0.000000 8 C 3.920648 2.680174 0.000000 9 H 4.982080 3.713386 1.074186 0.000000 10 H 3.701223 2.102289 1.067261 1.809776 0.000000 11 C 3.741110 2.896598 2.274861 2.732544 2.388502 12 H 4.410511 3.213151 2.498732 2.736955 2.319028 13 H 4.366384 3.730093 2.485654 2.667722 2.988122 14 C 2.689955 2.349941 3.005680 3.770256 2.921541 15 H 2.633035 2.965547 3.629577 4.394560 3.751437 16 H 2.695247 2.279779 3.648848 4.449324 3.253396 11 12 13 14 15 11 C 0.000000 12 H 1.073204 0.000000 13 H 1.069802 1.813975 0.000000 14 C 1.355770 2.115943 2.111752 0.000000 15 H 2.109825 3.045264 2.441609 1.070483 0.000000 16 H 2.121563 2.458253 3.051557 1.077460 1.814097 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 1.330570 -0.637645 -0.289789 2 6 0 1.243105 0.772469 -0.288358 3 1 0 1.882248 -1.103642 -1.085586 4 1 0 1.740623 1.301776 -1.080103 5 6 0 0.360876 1.442657 0.494861 6 1 0 0.224139 2.501230 0.374608 7 1 0 0.019485 1.050637 1.433567 8 6 0 0.539727 -1.404878 0.493817 9 1 0 0.522169 -2.471927 0.371450 10 1 0 0.174470 -1.045929 1.430187 11 6 0 -1.515818 -0.754601 -0.232039 12 1 0 -1.956913 -1.327728 0.560885 13 1 0 -1.329342 -1.287720 -1.140602 14 6 0 -1.580719 0.599606 -0.227198 15 1 0 -1.456605 1.150567 -1.136577 16 1 0 -2.086722 1.127092 0.564407 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4092028 3.5929343 2.3281696 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 227.2250975757 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) = -231.604199866 A.U. after 12 cycles Convg = 0.6043D-08 -V/T = 2.0014 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 0.001537625 0.001076179 0.001346035 2 6 0.000914464 -0.000720008 -0.001606833 3 1 0.000360103 0.000288119 -0.000114651 4 1 0.000298870 -0.000049002 -0.000107432 5 6 0.001458636 0.006736665 -0.011241010 6 1 0.000037335 0.000162023 0.000164917 7 1 0.000297483 0.003327941 0.000338785 8 6 -0.004513215 0.006560516 -0.009164794 9 1 0.000173075 -0.000446722 -0.000107975 10 1 0.000124313 -0.002046920 -0.000528872 11 6 0.002348214 -0.007236148 0.008603298 12 1 -0.000077747 0.000137945 -0.000279481 13 1 -0.000153946 -0.000311912 0.000325590 14 6 -0.000654096 -0.009210741 0.011349347 15 1 -0.000022381 -0.000550576 0.000248718 16 1 -0.002128734 0.002282641 0.000774357 ------------------------------------------------------------------- Cartesian Forces: Max 0.011349347 RMS 0.003829535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012986747 RMS 0.002440692 Search for a local minimum. Step number 16 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 DE= -2.99D-04 DEPred=-4.41D-04 R= 6.78D-01 SS= 1.41D+00 RLast= 1.28D-01 DXNew= 2.9233D+00 3.8407D-01 Trust test= 6.78D-01 RLast= 1.28D-01 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 1 0 0 1 0 0 -1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00979 0.01146 0.01714 0.02328 0.02660 Eigenvalues --- 0.02762 0.02913 0.03002 0.03237 0.03447 Eigenvalues --- 0.04190 0.04848 0.05375 0.06241 0.07712 Eigenvalues --- 0.09555 0.10941 0.11317 0.11831 0.12820 Eigenvalues --- 0.13928 0.15231 0.15523 0.18244 0.19382 Eigenvalues --- 0.22960 0.29186 0.34776 0.35132 0.35840 Eigenvalues --- 0.35985 0.36492 0.37069 0.38190 0.40287 Eigenvalues --- 0.40412 0.42125 0.62128 0.64585 0.83774 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.77461441D-04 EMin= 9.79182166D-03 Quartic linear search produced a step of -0.23678. Iteration 1 RMS(Cart)= 0.01985450 RMS(Int)= 0.00020960 Iteration 2 RMS(Cart)= 0.00027687 RMS(Int)= 0.00004738 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004738 Iteration 1 RMS(Cart)= 0.00000845 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66985 -0.00068 -0.00086 -0.00060 -0.00151 2.66834 R2 2.03073 0.00004 -0.00005 0.00034 0.00029 2.03101 R3 2.55506 0.00275 -0.00026 0.00688 0.00657 2.56163 R4 2.03051 0.00007 -0.00008 0.00040 0.00031 2.03082 R5 2.56399 -0.00267 -0.00158 -0.00013 -0.00172 2.56227 R6 2.02979 0.00005 -0.00021 0.00031 0.00011 2.02990 R7 2.02773 -0.00321 -0.00161 -0.00434 -0.00592 2.02182 R8 4.22636 0.01299 0.00000 0.00000 0.00000 4.22636 R9 4.30816 0.00236 0.00066 0.01862 0.01924 4.32739 R10 2.02992 -0.00020 0.00014 -0.00032 -0.00018 2.02973 R11 2.01683 0.00122 -0.00030 0.00513 0.00483 2.02166 R12 4.29886 0.01086 0.00000 0.00000 0.00000 4.29886 R13 4.38233 0.00100 -0.00113 0.01726 0.01611 4.39843 R14 2.02806 -0.00012 -0.00019 0.00011 -0.00004 2.02803 R15 2.02163 0.00010 -0.00013 0.00033 0.00020 2.02183 R16 2.56203 0.00082 -0.00062 0.00685 0.00628 2.56832 R17 2.02292 -0.00017 0.00019 -0.00148 -0.00129 2.02163 R18 2.03610 -0.00349 0.00012 -0.00460 -0.00447 2.03163 A1 2.05482 -0.00043 0.00058 0.00300 0.00364 2.05846 A2 2.12888 0.00016 -0.00095 -0.00654 -0.00763 2.12125 A3 2.07533 0.00038 0.00006 0.00464 0.00476 2.08009 A4 2.05133 0.00079 0.00226 0.00525 0.00754 2.05887 A5 2.13393 -0.00101 -0.00522 -0.00985 -0.01519 2.11874 A6 2.07498 0.00020 0.00256 0.00303 0.00563 2.08061 A7 2.10012 -0.00010 0.00328 0.00323 0.00650 2.10661 A8 2.13106 -0.00061 -0.00711 -0.00586 -0.01302 2.11804 A9 2.00148 0.00052 0.00366 -0.00001 0.00365 2.00512 A10 1.51893 0.00264 -0.00235 -0.01528 -0.01764 1.50129 A11 2.10275 0.00006 -0.00151 0.00472 0.00324 2.10598 A12 2.11508 0.00051 0.00355 -0.00577 -0.00225 2.11283 A13 2.01357 -0.00053 -0.00273 0.00223 -0.00048 2.01309 A14 1.51556 0.00257 -0.00754 0.01305 0.00540 1.52096 A15 2.01861 -0.00050 -0.00145 0.00342 0.00192 2.02053 A16 2.10727 0.00011 0.00492 -0.01645 -0.01155 2.09571 A17 2.10498 0.00047 -0.00331 0.00776 0.00437 2.10935 A18 1.40434 0.00307 0.00597 -0.01227 -0.00624 1.39811 A19 2.10077 0.00115 -0.00175 0.00583 0.00405 2.10482 A20 2.11076 -0.00167 0.00540 -0.02846 -0.02309 2.08767 A21 2.01153 0.00065 -0.00241 0.01727 0.01484 2.02637 A22 1.39978 0.00308 -0.00166 0.00549 0.00387 1.40365 D1 -0.00839 0.00028 -0.00378 0.01099 0.00723 -0.00116 D2 2.90196 0.00022 -0.00540 0.00369 -0.00169 2.90027 D3 -2.91285 -0.00029 -0.00229 0.00501 0.00275 -2.91010 D4 -0.00250 -0.00035 -0.00390 -0.00229 -0.00616 -0.00866 D5 2.98360 0.00055 -0.00056 0.00125 0.00068 2.98428 D6 -0.51387 0.00057 -0.00339 0.00564 0.00227 -0.51160 D7 0.08183 0.00009 0.00088 -0.00456 -0.00368 0.07815 D8 2.86754 0.00010 -0.00194 -0.00018 -0.00208 2.86546 D9 -2.99315 -0.00023 0.00225 -0.00022 0.00202 -2.99114 D10 0.50256 0.00030 0.00209 0.00871 0.01082 0.51338 D11 -0.08581 -0.00021 0.00056 -0.00737 -0.00681 -0.09262 D12 -2.87328 0.00031 0.00040 0.00157 0.00200 -2.87129 D13 -2.09681 -0.00115 -0.00988 -0.00980 -0.01969 -2.11651 D14 1.38044 -0.00055 -0.01011 -0.00203 -0.01215 1.36829 D15 0.88645 0.00075 0.00941 0.00239 0.01187 0.89832 D16 2.08197 0.00084 0.00536 0.00138 0.00669 2.08866 D17 -1.39838 0.00096 0.00283 0.00614 0.00895 -1.38943 D18 -0.89175 0.00109 -0.00525 0.02413 0.01888 -0.87287 D19 1.90365 0.00187 0.00626 0.00822 0.01440 1.91805 D20 -1.57783 0.00223 0.00603 -0.00651 -0.00059 -1.57843 D21 -2.77296 0.00007 -0.00245 0.02114 0.01873 -2.75423 D22 -0.01421 0.00059 0.00092 0.00848 0.00940 -0.00481 D23 0.01197 0.00026 -0.00223 0.00452 0.00227 0.01424 D24 2.77071 0.00078 0.00113 -0.00814 -0.00705 2.76366 D25 1.58397 -0.00161 -0.00711 -0.01119 -0.01814 1.56583 D26 -1.92201 -0.00098 -0.00388 -0.02499 -0.02884 -1.95085 Item Value Threshold Converged? Maximum Force 0.003343 0.000450 NO RMS Force 0.001013 0.000300 NO Maximum Displacement 0.067740 0.001800 NO RMS Displacement 0.019921 0.001200 NO Predicted change in Energy=-1.702098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668815 0.651966 0.102200 2 6 0 0.741736 0.604516 0.058512 3 1 0 -1.130918 1.539185 0.495172 4 1 0 1.286084 1.458043 0.419183 5 6 0 1.402985 -0.559537 -0.156373 6 1 0 2.470799 -0.611087 -0.051628 7 1 0 0.968788 -1.347832 -0.734947 8 6 0 -1.421639 -0.460766 -0.078404 9 1 0 -2.480815 -0.440263 0.098785 10 1 0 -1.074882 -1.268792 -0.687799 11 6 0 -0.659556 -1.782802 1.608736 12 1 0 -1.217892 -2.608203 1.210363 13 1 0 -1.181578 -1.161442 2.305951 14 6 0 0.698874 -1.796753 1.568567 15 1 0 1.269821 -1.194807 2.243961 16 1 0 1.209074 -2.640451 1.139967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412025 0.000000 3 H 1.074766 2.138015 0.000000 4 H 2.138193 1.074666 2.419557 0.000000 5 C 2.413909 1.355893 3.354074 2.101324 0.000000 6 H 3.387646 2.116478 4.230251 2.430332 1.074177 7 H 2.716938 2.119621 3.775820 3.050513 1.069898 8 C 1.355557 2.415319 2.100788 3.355769 2.827426 9 H 2.115731 3.387922 2.428489 4.230336 3.893999 10 H 2.116199 2.714104 3.047506 3.772956 2.631592 11 C 2.863186 3.172712 3.535224 3.962781 2.977593 12 H 3.486863 3.935539 4.209500 4.840477 3.596387 13 H 2.899636 3.445101 3.251903 4.063367 3.620123 14 C 3.164970 2.836934 3.953327 3.501371 2.236492 15 H 3.428705 2.879691 4.036895 3.219890 2.486544 16 H 3.929814 3.452211 4.833289 4.162105 2.459329 6 7 8 9 10 6 H 0.000000 7 H 1.807140 0.000000 8 C 3.895432 2.632884 0.000000 9 H 4.956842 3.663133 1.074089 0.000000 10 H 3.661850 2.045741 1.069817 1.811580 0.000000 11 C 3.732137 2.886790 2.274861 2.720174 2.389723 12 H 4.380358 3.186587 2.512751 2.744184 2.327551 13 H 4.381886 3.729058 2.496743 2.660770 2.997573 14 C 2.677789 2.362322 2.998992 3.756427 2.918243 15 H 2.655711 2.997988 3.629897 4.386158 3.754773 16 H 2.670237 2.289958 3.627135 4.420426 3.230887 11 12 13 14 15 11 C 0.000000 12 H 1.073185 0.000000 13 H 1.069909 1.815144 0.000000 14 C 1.359095 2.112050 2.117417 0.000000 15 H 2.114650 3.042159 2.452410 1.069802 0.000000 16 H 2.108811 2.428201 3.043387 1.075095 1.819994 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 1.318039 -0.667507 -0.296810 2 6 0 1.271918 0.743744 -0.289156 3 1 0 1.855951 -1.149480 -1.092722 4 1 0 1.777678 1.268771 -1.078752 5 6 0 0.400645 1.417694 0.501491 6 1 0 0.277328 2.479986 0.400579 7 1 0 0.066220 1.012144 1.433356 8 6 0 0.501345 -1.407923 0.492068 9 1 0 0.444405 -2.473967 0.373848 10 1 0 0.150484 -1.031859 1.430141 11 6 0 -1.543830 -0.716941 -0.225426 12 1 0 -2.005138 -1.254366 0.580860 13 1 0 -1.393474 -1.271370 -1.128037 14 6 0 -1.562711 0.641973 -0.237010 15 1 0 -1.440139 1.180466 -1.153240 16 1 0 -2.045750 1.173430 0.563024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4433779 3.5669951 2.3309183 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 227.2296292524 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) = -231.604238951 A.U. after 12 cycles Convg = 0.7272D-08 -V/T = 2.0014 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 -0.000212508 -0.000601222 0.000594498 2 6 -0.000437274 -0.000460430 0.000487045 3 1 0.000143856 -0.000137875 -0.000171311 4 1 -0.000063087 -0.000103885 -0.000375706 5 6 0.004725731 0.006342345 -0.009251854 6 1 -0.000054179 0.000570256 -0.000286284 7 1 0.000530321 0.000580540 -0.000247960 8 6 -0.003629293 0.006578118 -0.007727412 9 1 0.000152607 0.000107524 -0.000585011 10 1 -0.000989696 -0.000371949 0.000542413 11 6 0.004569238 -0.005766446 0.008042842 12 1 -0.000947052 0.000783147 -0.000752535 13 1 -0.000088998 0.000062072 0.000067289 14 6 -0.005315177 -0.009258130 0.008987231 15 1 0.000763795 0.000186205 -0.000543944 16 1 0.000851715 0.001489730 0.001220700 ------------------------------------------------------------------- Cartesian Forces: Max 0.009258130 RMS 0.003505378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010658740 RMS 0.001995042 Search for a local minimum. Step number 17 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 16 17 DE= -3.91D-05 DEPred=-1.70D-04 R= 2.30D-01 Trust test= 2.30D-01 RLast= 7.80D-02 DXMaxT set to 1.74D+00 ITU= 0 1 1 1 1 1 0 0 1 0 0 -1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00827 0.01246 0.01919 0.02388 0.02602 Eigenvalues --- 0.02865 0.02989 0.03101 0.03280 0.03408 Eigenvalues --- 0.04193 0.04719 0.05499 0.07273 0.09052 Eigenvalues --- 0.10848 0.11215 0.11555 0.11789 0.13358 Eigenvalues --- 0.14012 0.15256 0.16096 0.18869 0.19366 Eigenvalues --- 0.22919 0.29152 0.32955 0.35305 0.35900 Eigenvalues --- 0.35961 0.36544 0.37075 0.38256 0.40006 Eigenvalues --- 0.40303 0.40919 0.62195 0.63908 0.80275 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.18441393D-04 EMin= 8.26517014D-03 Quartic linear search produced a step of -0.43350. Iteration 1 RMS(Cart)= 0.01931391 RMS(Int)= 0.00020260 Iteration 2 RMS(Cart)= 0.00024754 RMS(Int)= 0.00004163 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004163 Iteration 1 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66834 0.00052 0.00066 -0.00405 -0.00335 2.66499 R2 2.03101 -0.00024 -0.00012 -0.00005 -0.00017 2.03084 R3 2.56163 -0.00033 -0.00285 0.00334 0.00052 2.56215 R4 2.03082 -0.00024 -0.00014 0.00002 -0.00011 2.03071 R5 2.56227 0.00005 0.00075 -0.00230 -0.00153 2.56074 R6 2.02990 -0.00011 -0.00005 0.00014 0.00010 2.03000 R7 2.02182 -0.00015 0.00257 -0.00676 -0.00420 2.01762 R8 4.22636 0.01066 0.00000 0.00000 0.00000 4.22636 R9 4.32739 0.00164 -0.00834 0.01562 0.00728 4.33467 R10 2.02973 -0.00024 0.00008 -0.00035 -0.00027 2.02946 R11 2.02166 -0.00027 -0.00209 0.00261 0.00049 2.02215 R12 4.29886 0.00956 0.00000 0.00000 0.00000 4.29886 R13 4.39843 0.00021 -0.00698 0.01201 0.00508 4.40351 R14 2.02803 0.00072 0.00002 -0.00352 -0.00352 2.02450 R15 2.02183 0.00012 -0.00009 0.00059 0.00050 2.02234 R16 2.56832 0.00049 -0.00272 0.00447 0.00170 2.57002 R17 2.02163 0.00017 0.00056 -0.00029 0.00027 2.02190 R18 2.03163 -0.00113 0.00194 -0.00852 -0.00661 2.02502 A1 2.05846 -0.00088 -0.00158 -0.00288 -0.00452 2.05394 A2 2.12125 0.00166 0.00331 0.00595 0.00934 2.13060 A3 2.08009 -0.00071 -0.00206 -0.00068 -0.00281 2.07727 A4 2.05887 -0.00079 -0.00327 0.00018 -0.00314 2.05573 A5 2.11874 0.00173 0.00659 0.00098 0.00767 2.12640 A6 2.08061 -0.00087 -0.00244 -0.00108 -0.00356 2.07706 A7 2.10661 -0.00026 -0.00282 -0.00514 -0.00799 2.09862 A8 2.11804 -0.00016 0.00564 -0.00387 0.00176 2.11980 A9 2.00512 0.00038 -0.00158 0.00281 0.00118 2.00630 A10 1.50129 0.00276 0.00765 -0.01295 -0.00524 1.49605 A11 2.10598 -0.00015 -0.00140 -0.00329 -0.00471 2.10127 A12 2.11283 0.00065 0.00098 0.01010 0.01110 2.12393 A13 2.01309 -0.00054 0.00021 -0.00604 -0.00583 2.00726 A14 1.52096 0.00188 -0.00234 -0.01289 -0.01522 1.50574 A15 2.02053 -0.00070 -0.00083 -0.00441 -0.00523 2.01530 A16 2.09571 0.00144 0.00501 0.00118 0.00622 2.10193 A17 2.10935 -0.00065 -0.00190 -0.00048 -0.00235 2.10700 A18 1.39811 0.00271 0.00270 0.00571 0.00844 1.40655 A19 2.10482 -0.00049 -0.00176 0.00100 -0.00073 2.10409 A20 2.08767 0.00281 0.01001 0.00388 0.01389 2.10156 A21 2.02637 -0.00193 -0.00643 -0.00393 -0.01036 2.01601 A22 1.40365 0.00202 -0.00168 0.01016 0.00837 1.41202 D1 -0.00116 -0.00009 -0.00313 0.00820 0.00508 0.00392 D2 2.90027 0.00007 0.00073 0.00842 0.00919 2.90946 D3 -2.91010 -0.00031 -0.00119 -0.00340 -0.00457 -2.91466 D4 -0.00866 -0.00015 0.00267 -0.00317 -0.00046 -0.00912 D5 2.98428 0.00017 -0.00029 0.00794 0.00768 2.99195 D6 -0.51160 -0.00009 -0.00099 0.00930 0.00835 -0.50324 D7 0.07815 -0.00004 0.00159 -0.00352 -0.00191 0.07624 D8 2.86546 -0.00030 0.00090 -0.00216 -0.00123 2.86423 D9 -2.99114 -0.00005 -0.00087 -0.00761 -0.00846 -2.99960 D10 0.51338 0.00002 -0.00469 0.01214 0.00745 0.52084 D11 -0.09262 0.00013 0.00295 -0.00721 -0.00423 -0.09685 D12 -2.87129 0.00020 -0.00087 0.01254 0.01169 -2.85960 D13 -2.11651 0.00081 0.00854 0.00546 0.01397 -2.10253 D14 1.36829 0.00100 0.00527 0.02560 0.03091 1.39920 D15 0.89832 0.00034 -0.00515 -0.01104 -0.01620 0.88212 D16 2.08866 -0.00059 -0.00290 -0.01424 -0.01710 2.07156 D17 -1.38943 -0.00078 -0.00388 -0.01264 -0.01648 -1.40590 D18 -0.87287 -0.00105 -0.00818 -0.00277 -0.01089 -0.88376 D19 1.91805 -0.00014 -0.00624 0.01744 0.01125 1.92929 D20 -1.57843 -0.00002 0.00026 0.00631 0.00664 -1.57179 D21 -2.75423 -0.00045 -0.00812 0.01074 0.00258 -2.75165 D22 -0.00481 0.00026 -0.00408 0.01268 0.00862 0.00381 D23 0.01424 -0.00031 -0.00099 -0.00174 -0.00274 0.01151 D24 2.76366 0.00040 0.00306 0.00020 0.00330 2.76697 D25 1.56583 -0.00014 0.00786 0.00726 0.01501 1.58083 D26 -1.95085 0.00079 0.01250 0.01009 0.02253 -1.92832 Item Value Threshold Converged? Maximum Force 0.002489 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.052544 0.001800 NO RMS Displacement 0.019358 0.001200 NO Predicted change in Energy=-1.188036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669654 0.637102 0.106999 2 6 0 0.739441 0.594626 0.068739 3 1 0 -1.131911 1.524159 0.499906 4 1 0 1.276557 1.449183 0.437546 5 6 0 1.413935 -0.559276 -0.154480 6 1 0 2.482600 -0.590235 -0.049780 7 1 0 0.996593 -1.342758 -0.747705 8 6 0 -1.428839 -0.469337 -0.087178 9 1 0 -2.488871 -0.437543 0.082182 10 1 0 -1.092215 -1.282335 -0.696099 11 6 0 -0.661649 -1.769738 1.614400 12 1 0 -1.238964 -2.586094 1.229696 13 1 0 -1.166825 -1.139344 2.316308 14 6 0 0.696943 -1.801579 1.561473 15 1 0 1.281450 -1.203679 2.229041 16 1 0 1.203476 -2.642176 1.131196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410253 0.000000 3 H 1.074676 2.133517 0.000000 4 H 2.134589 1.074607 2.410441 0.000000 5 C 2.416823 1.355086 3.354140 2.098398 0.000000 6 H 3.386390 2.111053 4.223447 2.418936 1.074228 7 H 2.725205 2.118057 3.782364 3.046003 1.067677 8 C 1.355830 2.420282 2.099253 3.357860 2.844993 9 H 2.113062 3.389329 2.421593 4.226637 3.911869 10 H 2.123150 2.731835 3.050970 3.789118 2.664010 11 C 2.839930 3.153147 3.508989 3.937395 2.983657 12 H 3.460283 3.921593 4.175912 4.820665 3.614113 13 H 2.878191 3.419367 3.224095 4.024964 3.619613 14 C 3.151229 2.823448 3.941087 3.488068 2.236491 15 H 3.420284 2.862618 4.031789 3.201118 2.472647 16 H 3.912960 3.438172 4.817770 4.150387 2.456773 6 7 8 9 10 6 H 0.000000 7 H 1.805992 0.000000 8 C 3.913486 2.661180 0.000000 9 H 4.975565 3.695481 1.073946 0.000000 10 H 3.698111 2.090318 1.070078 1.808326 0.000000 11 C 3.747936 2.917468 2.274861 2.731515 2.400282 12 H 4.412545 3.233221 2.500174 2.737759 2.330238 13 H 4.383856 3.756319 2.508846 2.689172 3.016721 14 C 2.692965 2.373313 3.001978 3.768064 2.927000 15 H 2.648037 2.993578 3.640028 4.405825 3.767880 16 H 2.690971 2.293809 3.624189 4.426540 3.233940 11 12 13 14 15 11 C 0.000000 12 H 1.071321 0.000000 13 H 1.070174 1.810805 0.000000 14 C 1.359995 2.115012 2.117064 0.000000 15 H 2.115146 3.043395 2.450675 1.069944 0.000000 16 H 2.115024 2.445069 3.046526 1.071596 1.811248 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 1.305440 -0.666213 -0.298706 2 6 0 1.258923 0.743271 -0.296240 3 1 0 1.841199 -1.146663 -1.096865 4 1 0 1.758041 1.262342 -1.093878 5 6 0 0.402229 1.428748 0.499030 6 1 0 0.294561 2.491847 0.388617 7 1 0 0.083013 1.039053 1.440398 8 6 0 0.505050 -1.414387 0.499973 9 1 0 0.462704 -2.480870 0.380888 10 1 0 0.152650 -1.050104 1.442405 11 6 0 -1.533236 -0.720394 -0.234030 12 1 0 -1.990796 -1.278990 0.557385 13 1 0 -1.380616 -1.256846 -1.147375 14 6 0 -1.561665 0.639262 -0.223278 15 1 0 -1.442112 1.193002 -1.130945 16 1 0 -2.039095 1.165507 0.578872 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4059313 3.5972415 2.3372114 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 227.2912918905 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) = -231.604268983 A.U. after 11 cycles Convg = 0.8314D-08 -V/T = 2.0014 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 -0.000765389 0.000394195 -0.001238123 2 6 -0.000406446 0.001025420 -0.000037666 3 1 -0.000171761 -0.000206248 0.000083037 4 1 -0.000052857 0.000025458 -0.000145193 5 6 0.004738348 0.007935344 -0.009323296 6 1 -0.000052747 -0.000396685 0.000356538 7 1 -0.000771620 -0.001211194 -0.000648476 8 6 -0.002641341 0.006617106 -0.006842504 9 1 -0.000061791 -0.000062553 0.000028690 10 1 0.000295779 0.000074053 0.000640802 11 6 0.005706499 -0.006156466 0.008409409 12 1 -0.001007452 -0.000746831 -0.001303153 13 1 0.000124112 0.000362257 -0.000250647 14 6 -0.005636462 -0.006523843 0.010349087 15 1 0.000132654 0.000149689 0.000052135 16 1 0.000570475 -0.001279701 -0.000130639 ------------------------------------------------------------------- Cartesian Forces: Max 0.010349087 RMS 0.003550022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011338270 RMS 0.002063511 Search for a local minimum. Step number 18 out of a maximum of 76 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 14 15 16 17 18 DE= -3.00D-05 DEPred=-1.19D-04 R= 2.53D-01 Trust test= 2.53D-01 RLast= 7.09D-02 DXMaxT set to 1.74D+00 ITU= 0 0 1 1 1 1 1 0 0 1 0 0 -1 1 0 0 1 0 Eigenvalues --- 0.00940 0.01399 0.01981 0.02464 0.02673 Eigenvalues --- 0.02879 0.03003 0.03124 0.03388 0.03449 Eigenvalues --- 0.04211 0.04844 0.06912 0.07880 0.09741 Eigenvalues --- 0.10803 0.11271 0.11528 0.11762 0.13368 Eigenvalues --- 0.14339 0.15262 0.16771 0.19102 0.19409 Eigenvalues --- 0.24029 0.28174 0.33734 0.35191 0.35952 Eigenvalues --- 0.35982 0.36590 0.37086 0.38204 0.39396 Eigenvalues --- 0.40298 0.40760 0.62647 0.64606 0.79580 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-5.58473341D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57466 0.42534 Iteration 1 RMS(Cart)= 0.01047176 RMS(Int)= 0.00006132 Iteration 2 RMS(Cart)= 0.00008160 RMS(Int)= 0.00001317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001317 Iteration 1 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66499 0.00021 0.00142 0.00084 0.00225 2.66725 R2 2.03084 -0.00007 0.00007 -0.00025 -0.00018 2.03066 R3 2.56215 -0.00064 -0.00022 -0.00314 -0.00337 2.55878 R4 2.03071 -0.00006 0.00005 -0.00027 -0.00022 2.03049 R5 2.56074 0.00142 0.00065 -0.00021 0.00044 2.56118 R6 2.03000 -0.00001 -0.00004 -0.00014 -0.00018 2.02981 R7 2.01762 0.00180 0.00179 0.00005 0.00184 2.01946 R8 4.22636 0.01134 0.00000 0.00000 0.00000 4.22636 R9 4.33467 0.00165 -0.00310 -0.02207 -0.02517 4.30950 R10 2.02946 0.00006 0.00012 -0.00008 0.00003 2.02950 R11 2.02215 0.00030 -0.00021 -0.00027 -0.00048 2.02167 R12 4.29886 0.00996 0.00000 0.00000 0.00000 4.29887 R13 4.40351 0.00044 -0.00216 -0.02000 -0.02217 4.38134 R14 2.02450 0.00078 0.00150 0.00338 0.00490 2.02940 R15 2.02234 -0.00001 -0.00021 0.00011 -0.00010 2.02223 R16 2.57002 -0.00170 -0.00072 -0.00321 -0.00392 2.56610 R17 2.02190 0.00019 -0.00011 0.00054 0.00043 2.02233 R18 2.02502 0.00052 0.00281 -0.00062 0.00219 2.02721 A1 2.05394 0.00026 0.00192 -0.00025 0.00168 2.05561 A2 2.13060 -0.00005 -0.00397 0.00026 -0.00373 2.12686 A3 2.07727 -0.00021 0.00120 -0.00038 0.00082 2.07810 A4 2.05573 -0.00012 0.00133 -0.00079 0.00055 2.05628 A5 2.12640 0.00020 -0.00326 0.00162 -0.00164 2.12476 A6 2.07706 -0.00006 0.00151 -0.00036 0.00116 2.07822 A7 2.09862 0.00012 0.00340 -0.00100 0.00238 2.10101 A8 2.11980 0.00003 -0.00075 0.00157 0.00084 2.12064 A9 2.00630 -0.00014 -0.00050 0.00025 -0.00025 2.00605 A10 1.49605 0.00376 0.00223 0.00978 0.01199 1.50805 A11 2.10127 -0.00010 0.00200 0.00031 0.00232 2.10359 A12 2.12393 -0.00035 -0.00472 -0.00028 -0.00501 2.11892 A13 2.00726 0.00017 0.00248 -0.00081 0.00168 2.00893 A14 1.50574 0.00353 0.00647 0.00173 0.00817 1.51391 A15 2.01530 0.00019 0.00223 -0.00165 0.00055 2.01585 A16 2.10193 0.00019 -0.00264 0.00737 0.00469 2.10662 A17 2.10700 -0.00021 0.00100 -0.00177 -0.00081 2.10620 A18 1.40655 0.00126 -0.00359 0.00486 0.00129 1.40784 A19 2.10409 0.00018 0.00031 -0.00005 0.00026 2.10435 A20 2.10156 0.00012 -0.00591 0.00720 0.00128 2.10284 A21 2.01601 -0.00012 0.00441 -0.00435 0.00008 2.01608 A22 1.41202 0.00137 -0.00356 -0.00017 -0.00374 1.40829 D1 0.00392 -0.00014 -0.00216 -0.00720 -0.00937 -0.00544 D2 2.90946 -0.00008 -0.00391 -0.00496 -0.00887 2.90059 D3 -2.91466 -0.00009 0.00194 -0.00521 -0.00326 -2.91793 D4 -0.00912 -0.00004 0.00020 -0.00297 -0.00277 -0.01189 D5 2.99195 0.00047 -0.00326 0.00029 -0.00297 2.98898 D6 -0.50324 -0.00042 -0.00355 -0.00247 -0.00602 -0.50927 D7 0.07624 0.00046 0.00081 0.00230 0.00311 0.07935 D8 2.86423 -0.00043 0.00052 -0.00047 0.00006 2.86429 D9 -2.99960 -0.00003 0.00360 0.00177 0.00536 -2.99424 D10 0.52084 -0.00004 -0.00317 -0.00084 -0.00400 0.51683 D11 -0.09685 0.00002 0.00180 0.00398 0.00578 -0.09107 D12 -2.85960 0.00002 -0.00497 0.00138 -0.00359 -2.86319 D13 -2.10253 -0.00087 -0.00594 -0.00304 -0.00899 -2.11152 D14 1.39920 -0.00093 -0.01315 -0.00524 -0.01841 1.38079 D15 0.88212 0.00004 0.00689 0.00309 0.01002 0.89214 D16 2.07156 0.00195 0.00728 0.00590 0.01317 2.08473 D17 -1.40590 0.00105 0.00701 0.00348 0.01049 -1.39542 D18 -0.88376 -0.00073 0.00463 -0.00818 -0.00355 -0.88731 D19 1.92929 -0.00028 -0.00478 -0.00896 -0.01375 1.91554 D20 -1.57179 0.00018 -0.00282 0.00213 -0.00071 -1.57250 D21 -2.75165 -0.00061 -0.00110 -0.01092 -0.01199 -2.76365 D22 0.00381 -0.00010 -0.00366 -0.00343 -0.00709 -0.00328 D23 0.01151 -0.00004 0.00116 0.00092 0.00209 0.01359 D24 2.76697 0.00048 -0.00140 0.00840 0.00699 2.77396 D25 1.58083 -0.00109 -0.00638 -0.00289 -0.00925 1.57159 D26 -1.92832 -0.00054 -0.00958 0.00499 -0.00456 -1.93288 Item Value Threshold Converged? Maximum Force 0.001762 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.033414 0.001800 NO RMS Displacement 0.010451 0.001200 NO Predicted change in Energy=-6.904990D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671170 0.644190 0.103605 2 6 0 0.738972 0.599828 0.062234 3 1 0 -1.133018 1.531782 0.495524 4 1 0 1.278311 1.457582 0.419863 5 6 0 1.409935 -0.558393 -0.150401 6 1 0 2.478182 -0.594700 -0.044163 7 1 0 0.987744 -1.349775 -0.731338 8 6 0 -1.426827 -0.464248 -0.080219 9 1 0 -2.486420 -0.436963 0.092747 10 1 0 -1.087000 -1.276027 -0.688538 11 6 0 -0.658552 -1.778255 1.610382 12 1 0 -1.237576 -2.591539 1.214674 13 1 0 -1.168018 -1.146630 2.307987 14 6 0 0.698283 -1.806154 1.563816 15 1 0 1.278322 -1.205524 2.233193 16 1 0 1.210898 -2.644198 1.132877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411446 0.000000 3 H 1.074581 2.135562 0.000000 4 H 2.135908 1.074490 2.413656 0.000000 5 C 2.416966 1.355317 3.354500 2.099211 0.000000 6 H 3.387492 2.112598 4.225394 2.422163 1.074130 7 H 2.724889 2.119574 3.782353 3.048106 1.068652 8 C 1.354047 2.417278 2.098080 3.355784 2.839192 9 H 2.112852 3.388070 2.422785 4.227234 3.905823 10 H 2.118405 2.723355 3.047608 3.780988 2.653163 11 C 2.852854 3.163086 3.524822 3.954670 2.977761 12 H 3.467742 3.926791 4.186871 4.832887 3.606443 13 H 2.883261 3.424928 3.234214 4.041220 3.610476 14 C 3.164143 2.836397 3.954330 3.506712 2.236491 15 H 3.428864 2.874588 4.040657 3.221847 2.473383 16 H 3.926204 3.448579 4.831043 4.163837 2.457031 6 7 8 9 10 6 H 0.000000 7 H 1.806586 0.000000 8 C 3.907354 2.652973 0.000000 9 H 4.968994 3.685398 1.073965 0.000000 10 H 3.686455 2.076495 1.069822 1.809092 0.000000 11 C 3.738639 2.894398 2.274861 2.728256 2.391826 12 H 4.402147 3.206399 2.497586 2.731397 2.318504 13 H 4.374015 3.731766 2.497230 2.673780 3.000411 14 C 2.687239 2.357923 3.003274 3.765775 2.922561 15 H 2.645585 2.982229 3.635822 4.398350 3.759818 16 H 2.681767 2.280489 3.630617 4.429890 3.235704 11 12 13 14 15 11 C 0.000000 12 H 1.073912 0.000000 13 H 1.070120 1.813266 0.000000 14 C 1.357921 2.118085 2.114673 0.000000 15 H 2.113621 3.047649 2.448192 1.070171 0.000000 16 H 2.114879 2.450407 3.046775 1.072754 1.812463 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 1.319572 -0.656228 -0.294702 2 6 0 1.260851 0.753984 -0.289094 3 1 0 1.863273 -1.131669 -1.090360 4 1 0 1.766934 1.280030 -1.077564 5 6 0 0.386143 1.428040 0.496665 6 1 0 0.264300 2.489620 0.387311 7 1 0 0.053861 1.030255 1.431209 8 6 0 0.515496 -1.408202 0.493612 9 1 0 0.477107 -2.474797 0.374029 10 1 0 0.157218 -1.043665 1.433437 11 6 0 -1.531603 -0.730584 -0.231105 12 1 0 -1.978423 -1.294164 0.566402 13 1 0 -1.367593 -1.269913 -1.140710 14 6 0 -1.572034 0.626731 -0.228138 15 1 0 -1.452686 1.176799 -1.138330 16 1 0 -2.054540 1.155056 0.571151 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4270475 3.5807320 2.3300846 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 227.2620970768 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) = -231.604332857 A.U. after 11 cycles Convg = 0.7663D-08 -V/T = 2.0014 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 0.000018454 0.000476273 0.000070431 2 6 0.000100321 0.000130861 0.000178665 3 1 0.000000502 0.000019172 -0.000063553 4 1 0.000021524 -0.000032813 -0.000002561 5 6 0.004565492 0.007723544 -0.010140323 6 1 0.000023081 -0.000048502 0.000012430 7 1 -0.000202828 -0.000120896 -0.000687407 8 6 -0.003911610 0.006005127 -0.008515787 9 1 -0.000011745 -0.000056817 -0.000047369 10 1 -0.000132513 -0.000195380 0.000520410 11 6 0.003226015 -0.006711228 0.008336905 12 1 0.000372821 0.000536302 -0.000293913 13 1 0.000035797 -0.000040728 0.000082886 14 6 -0.004309591 -0.007217988 0.010384341 15 1 0.000030733 0.000033190 0.000003645 16 1 0.000173546 -0.000500117 0.000161199 ------------------------------------------------------------------- Cartesian Forces: Max 0.010384341 RMS 0.003572621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011681839 RMS 0.002027950 Search for a local minimum. Step number 19 out of a maximum of 76 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 14 15 16 17 18 19 DE= -6.39D-05 DEPred=-6.90D-05 R= 9.25D-01 SS= 1.41D+00 RLast= 5.65D-02 DXNew= 2.9233D+00 1.6950D-01 Trust test= 9.25D-01 RLast= 5.65D-02 DXMaxT set to 1.74D+00 ITU= 1 0 0 1 1 1 1 1 0 0 1 0 0 -1 1 0 0 1 0 Eigenvalues --- 0.00993 0.01513 0.01991 0.02630 0.02687 Eigenvalues --- 0.02882 0.03003 0.03173 0.03416 0.03431 Eigenvalues --- 0.04237 0.04866 0.07468 0.09043 0.10253 Eigenvalues --- 0.10876 0.11294 0.11678 0.12436 0.13313 Eigenvalues --- 0.14349 0.15241 0.16819 0.19238 0.19405 Eigenvalues --- 0.24049 0.30558 0.33983 0.35446 0.35956 Eigenvalues --- 0.36198 0.36515 0.37061 0.38079 0.40290 Eigenvalues --- 0.40372 0.41572 0.62692 0.64775 0.81970 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-1.18638431D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84789 0.08051 0.07159 Iteration 1 RMS(Cart)= 0.00335497 RMS(Int)= 0.00000674 Iteration 2 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000305 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66725 0.00064 -0.00010 0.00099 0.00089 2.66813 R2 2.03066 -0.00001 0.00004 -0.00015 -0.00011 2.03056 R3 2.55878 0.00079 0.00048 0.00050 0.00097 2.55975 R4 2.03049 -0.00002 0.00004 -0.00011 -0.00007 2.03042 R5 2.56118 0.00035 0.00004 0.00040 0.00043 2.56161 R6 2.02981 0.00003 0.00002 -0.00007 -0.00005 2.02977 R7 2.01946 0.00055 0.00002 0.00221 0.00223 2.02169 R8 4.22636 0.01168 0.00000 0.00000 0.00000 4.22636 R9 4.30950 0.00193 0.00331 -0.00429 -0.00099 4.30851 R10 2.02950 0.00000 0.00001 0.00003 0.00004 2.02954 R11 2.02167 -0.00019 0.00004 -0.00126 -0.00122 2.02045 R12 4.29887 0.01000 0.00000 0.00000 0.00000 4.29887 R13 4.38134 0.00085 0.00301 -0.00719 -0.00419 4.37715 R14 2.02940 -0.00062 -0.00049 -0.00125 -0.00175 2.02765 R15 2.02223 0.00001 -0.00002 0.00003 0.00001 2.02225 R16 2.56610 -0.00023 0.00047 -0.00058 -0.00011 2.56599 R17 2.02233 0.00004 -0.00008 0.00016 0.00008 2.02241 R18 2.02721 0.00026 0.00014 0.00148 0.00162 2.02883 A1 2.05561 -0.00022 0.00007 0.00025 0.00032 2.05594 A2 2.12686 0.00052 -0.00010 -0.00030 -0.00041 2.12645 A3 2.07810 -0.00027 0.00008 -0.00009 -0.00001 2.07809 A4 2.05628 -0.00020 0.00014 0.00009 0.00024 2.05652 A5 2.12476 0.00049 -0.00030 0.00021 -0.00010 2.12466 A6 2.07822 -0.00026 0.00008 -0.00004 0.00005 2.07826 A7 2.10101 0.00010 0.00021 0.00099 0.00120 2.10221 A8 2.12064 -0.00009 -0.00025 -0.00116 -0.00142 2.11922 A9 2.00605 0.00001 -0.00005 0.00033 0.00029 2.00634 A10 1.50805 0.00276 -0.00145 0.00116 -0.00030 1.50775 A11 2.10359 0.00003 -0.00002 0.00006 0.00005 2.10364 A12 2.11892 -0.00006 -0.00003 0.00068 0.00065 2.11956 A13 2.00893 0.00000 0.00016 -0.00134 -0.00118 2.00775 A14 1.51391 0.00267 -0.00015 -0.00022 -0.00037 1.51354 A15 2.01585 -0.00007 0.00029 0.00140 0.00170 2.01755 A16 2.10662 0.00013 -0.00116 -0.00126 -0.00242 2.10420 A17 2.10620 0.00003 0.00029 0.00025 0.00054 2.10674 A18 1.40784 0.00227 -0.00080 0.00296 0.00216 1.40999 A19 2.10435 0.00000 0.00001 0.00157 0.00158 2.10592 A20 2.10284 0.00028 -0.00119 0.00000 -0.00118 2.10166 A21 2.01608 -0.00014 0.00073 -0.00074 -0.00001 2.01608 A22 1.40829 0.00238 -0.00003 0.00214 0.00211 1.41040 D1 -0.00544 0.00008 0.00106 0.00192 0.00298 -0.00246 D2 2.90059 0.00021 0.00069 0.00320 0.00389 2.90448 D3 -2.91793 -0.00005 0.00082 0.00264 0.00346 -2.91447 D4 -0.01189 0.00008 0.00045 0.00391 0.00436 -0.00753 D5 2.98898 0.00023 -0.00010 0.00023 0.00014 2.98912 D6 -0.50927 0.00017 0.00032 -0.00204 -0.00173 -0.51099 D7 0.07935 0.00009 -0.00034 0.00091 0.00057 0.07993 D8 2.86429 0.00003 0.00008 -0.00136 -0.00129 2.86300 D9 -2.99424 -0.00006 -0.00021 0.00027 0.00006 -2.99418 D10 0.51683 -0.00015 0.00008 -0.00031 -0.00023 0.51660 D11 -0.09107 0.00008 -0.00058 0.00157 0.00100 -0.09007 D12 -2.86319 -0.00001 -0.00029 0.00100 0.00071 -2.86248 D13 -2.11152 0.00009 0.00037 0.00008 0.00046 -2.11107 D14 1.38079 -0.00001 0.00059 -0.00061 -0.00003 1.38077 D15 0.89214 0.00032 -0.00036 -0.00345 -0.00381 0.88833 D16 2.08473 0.00034 -0.00078 0.00126 0.00049 2.08521 D17 -1.39542 0.00029 -0.00042 -0.00065 -0.00107 -1.39648 D18 -0.88731 0.00002 0.00132 -0.00218 -0.00087 -0.88818 D19 1.91554 0.00051 0.00129 0.00293 0.00421 1.91975 D20 -1.57250 0.00078 -0.00037 0.00420 0.00383 -1.56867 D21 -2.76365 -0.00030 0.00164 -0.00236 -0.00072 -2.76436 D22 -0.00328 0.00010 0.00046 0.00001 0.00047 -0.00281 D23 0.01359 -0.00003 -0.00012 -0.00082 -0.00094 0.01265 D24 2.77396 0.00037 -0.00130 0.00155 0.00025 2.77420 D25 1.57159 -0.00069 0.00033 0.00182 0.00215 1.57374 D26 -1.93288 -0.00028 -0.00092 0.00455 0.00363 -1.92925 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.009492 0.001800 NO RMS Displacement 0.003353 0.001200 NO Predicted change in Energy=-4.606818D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671738 0.644275 0.102112 2 6 0 0.738975 0.600436 0.063728 3 1 0 -1.135071 1.532261 0.491220 4 1 0 1.277437 1.457887 0.423292 5 6 0 1.410786 -0.557425 -0.149661 6 1 0 2.478766 -0.594944 -0.041435 7 1 0 0.988244 -1.347935 -0.733693 8 6 0 -1.426347 -0.465682 -0.080645 9 1 0 -2.486371 -0.438892 0.089877 10 1 0 -1.085997 -1.277860 -0.687002 11 6 0 -0.659017 -1.776375 1.612956 12 1 0 -1.237849 -2.588384 1.216852 13 1 0 -1.166055 -1.145496 2.313010 14 6 0 0.697585 -1.806643 1.562850 15 1 0 1.281866 -1.208430 2.230767 16 1 0 1.206851 -2.645817 1.128017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411916 0.000000 3 H 1.074524 2.136140 0.000000 4 H 2.136447 1.074453 2.414609 0.000000 5 C 2.417514 1.355547 3.355428 2.099414 0.000000 6 H 3.388502 2.113496 4.227119 2.423485 1.074106 7 H 2.724520 2.119945 3.782117 3.048752 1.069833 8 C 1.354562 2.417865 2.098487 3.356266 2.839455 9 H 2.113361 3.388768 2.423331 4.227906 3.906310 10 H 2.118705 2.724356 3.047523 3.781916 2.653618 11 C 2.853481 3.162865 3.525902 3.952923 2.979385 12 H 3.466008 3.925061 4.185309 4.829980 3.606580 13 H 2.887161 3.425885 3.238867 4.039714 3.612573 14 C 3.164775 2.836038 3.956677 3.505991 2.236491 15 H 3.432238 2.874506 4.047096 3.221215 2.471207 16 H 3.925083 3.448156 4.831815 4.164373 2.456711 6 7 8 9 10 6 H 0.000000 7 H 1.807727 0.000000 8 C 3.907449 2.652375 0.000000 9 H 4.969325 3.684776 1.073986 0.000000 10 H 3.686553 2.075949 1.069177 1.807887 0.000000 11 C 3.738779 2.898929 2.274862 2.729076 2.391785 12 H 4.401173 3.209179 2.494974 2.729321 2.316289 13 H 4.373927 3.736895 2.501896 2.680456 3.003998 14 C 2.685992 2.359874 3.001723 3.765364 2.919352 15 H 2.640424 2.982231 3.637131 4.401728 3.758321 16 H 2.681691 2.279967 3.625960 4.425849 3.228429 11 12 13 14 15 11 C 0.000000 12 H 1.072988 0.000000 13 H 1.070127 1.813461 0.000000 14 C 1.357864 2.115831 2.114949 0.000000 15 H 2.114540 3.046517 2.450110 1.070214 0.000000 16 H 2.114842 2.446988 3.047270 1.073613 1.813220 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 1.319793 -0.657721 -0.293771 2 6 0 1.261054 0.752969 -0.290649 3 1 0 1.864748 -1.134796 -1.087512 4 1 0 1.766044 1.277786 -1.080587 5 6 0 0.387853 1.428478 0.495934 6 1 0 0.264778 2.489817 0.385857 7 1 0 0.057964 1.030577 1.432626 8 6 0 0.513448 -1.408197 0.494539 9 1 0 0.475055 -2.475049 0.377072 10 1 0 0.154357 -1.043133 1.433113 11 6 0 -1.532145 -0.729769 -0.233665 12 1 0 -1.977907 -1.292924 0.563490 13 1 0 -1.370916 -1.266738 -1.145170 14 6 0 -1.571473 0.627505 -0.226131 15 1 0 -1.453305 1.181961 -1.133860 16 1 0 -2.051993 1.152902 0.577425 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4256967 3.5802360 2.3298970 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 227.2374038688 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) = -231.604335225 A.U. after 10 cycles Convg = 0.6665D-08 -V/T = 2.0014 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 0.000216330 -0.000018094 0.000108756 2 6 -0.000081057 -0.000037834 -0.000039684 3 1 0.000017518 0.000016035 0.000008479 4 1 0.000002135 0.000014223 -0.000001051 5 6 0.003843812 0.007275941 -0.010486189 6 1 0.000001271 0.000027529 -0.000013247 7 1 0.000215244 0.000461854 -0.000173818 8 6 -0.003940978 0.006734084 -0.008239629 9 1 -0.000013601 0.000032263 0.000016178 10 1 0.000147786 -0.000547919 0.000301471 11 6 0.003742865 -0.006379540 0.008283117 12 1 -0.000209565 0.000074686 -0.000365189 13 1 -0.000033928 0.000049430 -0.000060813 14 6 -0.003756273 -0.007647561 0.010088049 15 1 -0.000088199 -0.000047546 0.000082030 16 1 -0.000063360 -0.000007551 0.000491541 ------------------------------------------------------------------- Cartesian Forces: Max 0.010486189 RMS 0.003551271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011622519 RMS 0.002012994 Search for a local minimum. Step number 20 out of a maximum of 76 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 14 15 16 17 18 19 20 DE= -2.37D-06 DEPred=-4.61D-06 R= 5.14D-01 SS= 1.41D+00 RLast= 1.38D-02 DXNew= 2.9233D+00 4.1445D-02 Trust test= 5.14D-01 RLast= 1.38D-02 DXMaxT set to 1.74D+00 ITU= 1 1 0 0 1 1 1 1 1 0 0 1 0 0 -1 1 0 0 1 0 Eigenvalues --- 0.01094 0.01672 0.01996 0.02691 0.02731 Eigenvalues --- 0.02956 0.02993 0.03158 0.03434 0.03535 Eigenvalues --- 0.04285 0.04770 0.07927 0.09769 0.10418 Eigenvalues --- 0.11025 0.11345 0.11858 0.12046 0.13458 Eigenvalues --- 0.14359 0.15277 0.16815 0.18088 0.19413 Eigenvalues --- 0.19932 0.32557 0.35237 0.35945 0.36183 Eigenvalues --- 0.36364 0.37026 0.37842 0.40249 0.40326 Eigenvalues --- 0.41954 0.43462 0.63395 0.64844 0.81938 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-1.04577010D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64333 0.31666 0.02197 0.01803 Iteration 1 RMS(Cart)= 0.00162708 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66813 0.00017 -0.00035 -0.00026 -0.00061 2.66753 R2 2.03056 0.00001 0.00005 -0.00008 -0.00004 2.03052 R3 2.55975 0.00029 -0.00022 0.00041 0.00019 2.55994 R4 2.03042 0.00001 0.00004 -0.00006 -0.00003 2.03039 R5 2.56161 0.00005 -0.00015 0.00009 -0.00005 2.56156 R6 2.02977 0.00000 0.00002 0.00006 0.00008 2.02985 R7 2.02169 -0.00032 -0.00079 0.00052 -0.00028 2.02141 R8 4.22636 0.01162 0.00000 0.00000 0.00000 4.22636 R9 4.30851 0.00197 0.00123 0.00131 0.00253 4.31105 R10 2.02954 0.00002 -0.00001 0.00001 0.00000 2.02954 R11 2.02045 0.00042 0.00045 0.00023 0.00068 2.02113 R12 4.29887 0.00991 0.00000 0.00000 0.00000 4.29887 R13 4.37715 0.00084 0.00229 -0.00264 -0.00035 4.37680 R14 2.02765 0.00000 0.00049 -0.00011 0.00038 2.02803 R15 2.02225 0.00001 -0.00001 0.00010 0.00009 2.02233 R16 2.56599 -0.00010 0.00016 0.00043 0.00059 2.56658 R17 2.02241 -0.00002 -0.00005 0.00006 0.00001 2.02242 R18 2.02883 -0.00042 -0.00055 0.00015 -0.00040 2.02844 A1 2.05594 -0.00031 -0.00010 0.00032 0.00022 2.05616 A2 2.12645 0.00066 0.00013 -0.00031 -0.00018 2.12627 A3 2.07809 -0.00030 0.00002 0.00017 0.00019 2.07828 A4 2.05652 -0.00026 -0.00005 0.00028 0.00023 2.05675 A5 2.12466 0.00054 -0.00004 0.00002 -0.00002 2.12464 A6 2.07826 -0.00026 0.00000 -0.00009 -0.00009 2.07817 A7 2.10221 -0.00008 -0.00038 -0.00023 -0.00061 2.10160 A8 2.11922 0.00016 0.00044 0.00071 0.00115 2.12037 A9 2.00634 -0.00005 -0.00011 -0.00048 -0.00059 2.00575 A10 1.50775 0.00290 -0.00028 -0.00119 -0.00148 1.50627 A11 2.10364 -0.00007 -0.00002 -0.00003 -0.00005 2.10359 A12 2.11956 -0.00010 -0.00023 0.00027 0.00004 2.11960 A13 2.00775 0.00015 0.00046 -0.00033 0.00013 2.00788 A14 1.51354 0.00272 0.00008 0.00132 0.00140 1.51494 A15 2.01755 -0.00027 -0.00053 -0.00025 -0.00078 2.01677 A16 2.10420 0.00046 0.00056 0.00082 0.00138 2.10558 A17 2.10674 -0.00008 -0.00012 -0.00054 -0.00066 2.10608 A18 1.40999 0.00209 -0.00097 -0.00015 -0.00113 1.40887 A19 2.10592 -0.00014 -0.00056 -0.00033 -0.00089 2.10503 A20 2.10166 0.00042 0.00012 0.00042 0.00054 2.10219 A21 2.01608 -0.00014 0.00019 -0.00024 -0.00006 2.01602 A22 1.41040 0.00223 -0.00075 0.00031 -0.00045 1.40995 D1 -0.00246 0.00006 -0.00078 0.00095 0.00017 -0.00229 D2 2.90448 0.00013 -0.00120 0.00193 0.00073 2.90521 D3 -2.91447 -0.00012 -0.00102 0.00000 -0.00102 -2.91549 D4 -0.00753 -0.00005 -0.00144 0.00098 -0.00046 -0.00798 D5 2.98912 0.00028 -0.00007 0.00113 0.00106 2.99018 D6 -0.51099 0.00023 0.00071 0.00077 0.00148 -0.50952 D7 0.07993 0.00009 -0.00029 0.00015 -0.00014 0.07978 D8 2.86300 0.00005 0.00048 -0.00021 0.00027 2.86328 D9 -2.99418 -0.00003 -0.00008 -0.00020 -0.00028 -2.99446 D10 0.51660 -0.00011 0.00011 -0.00009 0.00002 0.51662 D11 -0.09007 0.00004 -0.00051 0.00084 0.00033 -0.08974 D12 -2.86248 -0.00004 -0.00032 0.00095 0.00063 -2.86185 D13 -2.11107 0.00010 -0.00005 -0.00030 -0.00036 -2.11143 D14 1.38077 0.00003 0.00019 -0.00024 -0.00005 1.38072 D15 0.88833 0.00035 0.00125 0.00053 0.00178 0.89011 D16 2.08521 0.00045 -0.00039 -0.00022 -0.00061 2.08460 D17 -1.39648 0.00037 0.00026 -0.00051 -0.00025 -1.39673 D18 -0.88818 -0.00006 0.00065 -0.00031 0.00034 -0.88784 D19 1.91975 0.00025 -0.00116 -0.00001 -0.00117 1.91859 D20 -1.56867 0.00057 -0.00146 -0.00004 -0.00150 -1.57017 D21 -2.76436 -0.00028 0.00069 0.00036 0.00105 -2.76331 D22 -0.00281 0.00012 -0.00004 -0.00018 -0.00023 -0.00304 D23 0.01265 0.00002 0.00030 0.00040 0.00070 0.01336 D24 2.77420 0.00042 -0.00043 -0.00014 -0.00057 2.77363 D25 1.57374 -0.00080 -0.00067 -0.00076 -0.00143 1.57231 D26 -1.92925 -0.00042 -0.00152 -0.00131 -0.00283 -1.93207 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.004887 0.001800 NO RMS Displacement 0.001628 0.001200 NO Predicted change in Energy=-2.135130D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671394 0.644693 0.103001 2 6 0 0.738949 0.600161 0.063681 3 1 0 -1.134234 1.532960 0.492001 4 1 0 1.278280 1.457318 0.422600 5 6 0 1.409995 -0.557966 -0.150498 6 1 0 2.478105 -0.595387 -0.043083 7 1 0 0.987722 -1.348639 -0.734236 8 6 0 -1.426547 -0.464950 -0.080149 9 1 0 -2.486596 -0.437627 0.090121 10 1 0 -1.086193 -1.277643 -0.686449 11 6 0 -0.658920 -1.777555 1.611836 12 1 0 -1.237528 -2.590074 1.215907 13 1 0 -1.167064 -1.146852 2.311316 14 6 0 0.698094 -1.806030 1.563395 15 1 0 1.279957 -1.206938 2.232644 16 1 0 1.209438 -2.644496 1.130156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411593 0.000000 3 H 1.074505 2.135975 0.000000 4 H 2.136289 1.074439 2.414697 0.000000 5 C 2.417195 1.355520 3.355277 2.099324 0.000000 6 H 3.387991 2.113149 4.226721 2.422816 1.074149 7 H 2.725253 2.120467 3.782852 3.048948 1.069686 8 C 1.354662 2.417545 2.098678 3.356182 2.838939 9 H 2.113419 3.388487 2.423552 4.227960 3.905868 10 H 2.119119 2.723965 3.048039 3.781631 2.652571 11 C 2.853773 3.162966 3.526963 3.953660 2.978863 12 H 3.467388 3.925772 4.187376 4.831149 3.606370 13 H 2.886515 3.425901 3.239193 4.040873 3.612277 14 C 3.164536 2.835589 3.956535 3.505348 2.236491 15 H 3.430989 2.874490 4.045392 3.220951 2.473345 16 H 3.925728 3.447684 4.832306 4.162962 2.456401 6 7 8 9 10 6 H 0.000000 7 H 1.807297 0.000000 8 C 3.907006 2.652816 0.000000 9 H 4.968993 3.685159 1.073984 0.000000 10 H 3.685596 2.075681 1.069537 1.808263 0.000000 11 C 3.738610 2.898181 2.274861 2.729730 2.390520 12 H 4.401109 3.208732 2.496325 2.731409 2.316104 13 H 4.374307 3.736203 2.500285 2.679155 3.001706 14 C 2.686050 2.360551 3.002305 3.766340 2.919704 15 H 2.643574 2.984603 3.636581 4.401042 3.758293 16 H 2.680458 2.281308 3.628178 4.428613 3.230830 11 12 13 14 15 11 C 0.000000 12 H 1.073188 0.000000 13 H 1.070173 1.813222 0.000000 14 C 1.358177 2.117099 2.114880 0.000000 15 H 2.114296 3.047056 2.449023 1.070219 0.000000 16 H 2.115268 2.449073 3.047267 1.073403 1.813015 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 1.320038 -0.656815 -0.294427 2 6 0 1.260552 0.753518 -0.290372 3 1 0 1.865651 -1.133256 -1.088072 4 1 0 1.765510 1.279349 -1.079636 5 6 0 0.387109 1.428004 0.496776 6 1 0 0.264058 2.489433 0.387121 7 1 0 0.056939 1.030350 1.433305 8 6 0 0.514409 -1.408078 0.494036 9 1 0 0.477144 -2.474978 0.376658 10 1 0 0.154506 -1.043036 1.432718 11 6 0 -1.532109 -0.730403 -0.232267 12 1 0 -1.978272 -1.293432 0.565022 13 1 0 -1.370250 -1.268521 -1.143037 14 6 0 -1.571521 0.627193 -0.227354 15 1 0 -1.453374 1.179082 -1.136655 16 1 0 -2.052787 1.154489 0.574229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4261643 3.5799841 2.3300463 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 227.2371514428 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) = -231.604338061 A.U. after 10 cycles Convg = 0.2868D-08 -V/T = 2.0014 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 0.000009914 -0.000077688 -0.000013682 2 6 -0.000014301 -0.000003801 -0.000071490 3 1 -0.000002624 0.000009573 0.000023386 4 1 0.000006920 0.000010603 0.000019652 5 6 0.004148254 0.007236054 -0.010285268 6 1 -0.000003955 0.000017547 -0.000008260 7 1 0.000072140 0.000425606 -0.000219001 8 6 -0.003795933 0.006523817 -0.008314032 9 1 -0.000008424 0.000001922 0.000035483 10 1 0.000023385 -0.000275974 0.000388303 11 6 0.003779417 -0.006315518 0.008381679 12 1 -0.000003959 0.000159973 -0.000403007 13 1 -0.000005079 -0.000006598 -0.000023870 14 6 -0.004140049 -0.007573516 0.010080348 15 1 -0.000034388 0.000010854 -0.000001122 16 1 -0.000031318 -0.000142853 0.000410880 ------------------------------------------------------------------- Cartesian Forces: Max 0.010285268 RMS 0.003543886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011557174 RMS 0.002002194 Search for a local minimum. Step number 21 out of a maximum of 76 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 14 15 16 17 18 19 20 21 DE= -2.84D-06 DEPred=-2.14D-06 R= 1.33D+00 SS= 1.41D+00 RLast= 6.73D-03 DXNew= 2.9233D+00 2.0192D-02 Trust test= 1.33D+00 RLast= 6.73D-03 DXMaxT set to 1.74D+00 ITU= 1 1 1 0 0 1 1 1 1 1 0 0 1 0 0 -1 1 0 0 1 ITU= 0 Eigenvalues --- 0.01094 0.01678 0.02131 0.02631 0.02781 Eigenvalues --- 0.02950 0.02987 0.03181 0.03444 0.03564 Eigenvalues --- 0.04209 0.04696 0.05882 0.08370 0.10638 Eigenvalues --- 0.10975 0.11198 0.11816 0.11984 0.14057 Eigenvalues --- 0.14242 0.14409 0.15294 0.17176 0.19457 Eigenvalues --- 0.19939 0.33245 0.34531 0.35868 0.35945 Eigenvalues --- 0.36516 0.37035 0.37325 0.38755 0.40300 Eigenvalues --- 0.40603 0.45601 0.63274 0.65229 0.84493 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-9.57968768D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73526 -0.56957 -0.15405 -0.00476 -0.00688 Iteration 1 RMS(Cart)= 0.00114007 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66753 0.00038 -0.00030 -0.00008 -0.00038 2.66715 R2 2.03052 0.00002 -0.00005 0.00006 0.00001 2.03053 R3 2.55994 0.00022 0.00026 0.00033 0.00060 2.56054 R4 2.03039 0.00002 -0.00003 0.00006 0.00003 2.03042 R5 2.56156 0.00013 0.00003 0.00021 0.00024 2.56180 R6 2.02985 -0.00001 0.00005 -0.00001 0.00004 2.02989 R7 2.02141 -0.00018 0.00016 -0.00046 -0.00030 2.02111 R8 4.22636 0.01156 0.00000 0.00000 0.00000 4.22636 R9 4.31105 0.00193 0.00146 0.00378 0.00524 4.31628 R10 2.02954 0.00001 0.00000 0.00003 0.00004 2.02957 R11 2.02113 0.00007 0.00030 0.00004 0.00033 2.02146 R12 4.29887 0.00989 0.00000 0.00000 0.00000 4.29887 R13 4.37680 0.00085 -0.00117 -0.00365 -0.00482 4.37198 R14 2.02803 -0.00013 0.00002 0.00008 0.00010 2.02813 R15 2.02233 -0.00002 0.00007 -0.00005 0.00002 2.02235 R16 2.56658 -0.00038 0.00038 0.00033 0.00071 2.56729 R17 2.02242 -0.00001 0.00003 0.00001 0.00003 2.02245 R18 2.02844 -0.00026 -0.00004 -0.00018 -0.00022 2.02822 A1 2.05616 -0.00030 0.00020 -0.00007 0.00013 2.05629 A2 2.12627 0.00066 -0.00018 0.00012 -0.00007 2.12621 A3 2.07828 -0.00032 0.00013 -0.00012 0.00002 2.07830 A4 2.05675 -0.00024 0.00019 -0.00020 -0.00001 2.05673 A5 2.12464 0.00051 0.00000 0.00020 0.00021 2.12485 A6 2.07817 -0.00025 -0.00007 -0.00015 -0.00022 2.07795 A7 2.10160 0.00003 -0.00027 -0.00020 -0.00048 2.10112 A8 2.12037 -0.00007 0.00063 -0.00062 0.00001 2.12038 A9 2.00575 0.00005 -0.00038 0.00008 -0.00030 2.00545 A10 1.50627 0.00290 -0.00103 -0.00081 -0.00184 1.50443 A11 2.10359 -0.00003 -0.00003 0.00019 0.00016 2.10375 A12 2.11960 -0.00012 0.00015 0.00012 0.00027 2.11987 A13 2.00788 0.00013 -0.00012 0.00003 -0.00009 2.00779 A14 1.51494 0.00265 0.00096 0.00181 0.00276 1.51770 A15 2.01677 -0.00015 -0.00032 0.00046 0.00014 2.01691 A16 2.10558 0.00024 0.00071 -0.00082 -0.00011 2.10548 A17 2.10608 0.00001 -0.00042 0.00025 -0.00017 2.10591 A18 1.40887 0.00218 -0.00040 0.00001 -0.00039 1.40847 A19 2.10503 -0.00008 -0.00040 -0.00028 -0.00068 2.10435 A20 2.10219 0.00038 0.00031 0.00010 0.00041 2.10260 A21 2.01602 -0.00015 -0.00011 0.00003 -0.00008 2.01593 A22 1.40995 0.00223 0.00004 -0.00055 -0.00052 1.40943 D1 -0.00229 0.00004 0.00054 0.00087 0.00141 -0.00088 D2 2.90521 0.00009 0.00114 0.00014 0.00128 2.90649 D3 -2.91549 -0.00009 -0.00025 0.00123 0.00099 -2.91450 D4 -0.00798 -0.00004 0.00035 0.00050 0.00086 -0.00713 D5 2.99018 0.00021 0.00082 -0.00068 0.00014 2.99032 D6 -0.50952 0.00016 0.00079 0.00045 0.00123 -0.50828 D7 0.07978 0.00007 0.00001 -0.00031 -0.00030 0.07948 D8 2.86328 0.00002 -0.00002 0.00081 0.00079 2.86407 D9 -2.99446 -0.00003 -0.00019 0.00019 0.00000 -2.99446 D10 0.51662 -0.00010 -0.00002 0.00254 0.00252 0.51914 D11 -0.08974 0.00002 0.00045 -0.00055 -0.00011 -0.08985 D12 -2.86185 -0.00005 0.00062 0.00180 0.00241 -2.85944 D13 -2.11143 0.00010 -0.00020 -0.00135 -0.00155 -2.11298 D14 1.38072 0.00004 -0.00004 0.00093 0.00089 1.38161 D15 0.89011 0.00032 0.00069 -0.00113 -0.00045 0.88967 D16 2.08460 0.00042 -0.00033 -0.00014 -0.00047 2.08413 D17 -1.39673 0.00034 -0.00035 0.00096 0.00061 -1.39612 D18 -0.88784 -0.00006 -0.00001 0.00007 0.00007 -0.88778 D19 1.91859 0.00033 -0.00024 0.00010 -0.00014 1.91845 D20 -1.57017 0.00062 -0.00043 -0.00015 -0.00058 -1.57075 D21 -2.76331 -0.00031 0.00053 -0.00004 0.00049 -2.76283 D22 -0.00304 0.00011 -0.00011 -0.00051 -0.00063 -0.00366 D23 0.01336 -0.00003 0.00037 -0.00028 0.00008 0.01344 D24 2.77363 0.00039 -0.00027 -0.00076 -0.00103 2.77260 D25 1.57231 -0.00071 -0.00070 0.00096 0.00026 1.57258 D26 -1.93207 -0.00031 -0.00137 0.00044 -0.00093 -1.93300 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.004499 0.001800 NO RMS Displacement 0.001139 0.001200 YES Predicted change in Energy=-2.259587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671308 0.645415 0.102607 2 6 0 0.738824 0.600345 0.063462 3 1 0 -1.134001 1.534358 0.490251 4 1 0 1.278440 1.457331 0.422404 5 6 0 1.409761 -0.558051 -0.150425 6 1 0 2.477872 -0.595140 -0.042720 7 1 0 0.988451 -1.347748 -0.735887 8 6 0 -1.426945 -0.464456 -0.079505 9 1 0 -2.487052 -0.436775 0.090466 10 1 0 -1.086480 -1.278626 -0.684068 11 6 0 -0.659003 -1.778169 1.611476 12 1 0 -1.237380 -2.590834 1.215369 13 1 0 -1.167221 -1.147698 2.311127 14 6 0 0.698401 -1.806549 1.563376 15 1 0 1.279444 -1.207464 2.233370 16 1 0 1.210264 -2.644965 1.130940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411395 0.000000 3 H 1.074511 2.135885 0.000000 4 H 2.136117 1.074454 2.414624 0.000000 5 C 2.417271 1.355649 3.355498 2.099320 0.000000 6 H 3.387836 2.112995 4.226636 2.422317 1.074169 7 H 2.725907 2.120456 3.783484 3.048639 1.069527 8 C 1.354978 2.417601 2.098975 3.356231 2.839135 9 H 2.113814 3.388602 2.424034 4.228091 3.906135 10 H 2.119707 2.724163 3.048633 3.781877 2.652399 11 C 2.854925 3.163478 3.529249 3.954243 2.978719 12 H 3.468715 3.926307 4.189713 4.831747 3.606238 13 H 2.887688 3.426464 3.241931 4.041622 3.612168 14 C 3.165766 2.836285 3.958655 3.505877 2.236491 15 H 3.432017 2.875577 4.047316 3.221914 2.474106 16 H 3.927388 3.448739 4.834543 4.163593 2.457012 6 7 8 9 10 6 H 0.000000 7 H 1.807006 0.000000 8 C 3.907177 2.654276 0.000000 9 H 4.969235 3.686713 1.074004 0.000000 10 H 3.685524 2.076729 1.069713 1.808375 0.000000 11 C 3.738437 2.899911 2.274861 2.730306 2.387845 12 H 4.400986 3.210450 2.496822 2.732592 2.313552 13 H 4.374085 3.737811 2.499880 2.679309 2.999142 14 C 2.685809 2.362464 3.002893 3.767340 2.918134 15 H 2.644193 2.986778 3.636756 4.401419 3.756874 16 H 2.680688 2.284079 3.629693 4.430444 3.230506 11 12 13 14 15 11 C 0.000000 12 H 1.073241 0.000000 13 H 1.070182 1.813353 0.000000 14 C 1.358553 2.117418 2.115127 0.000000 15 H 2.114245 3.047038 2.448629 1.070236 0.000000 16 H 2.115753 2.449697 3.047472 1.073288 1.812884 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 1.321391 -0.655691 -0.294113 2 6 0 1.260300 0.754375 -0.290051 3 1 0 1.868866 -1.131579 -1.086814 4 1 0 1.764898 1.280794 -1.079175 5 6 0 0.385769 1.428152 0.496716 6 1 0 0.262063 2.489467 0.386505 7 1 0 0.057386 1.031391 1.434070 8 6 0 0.515386 -1.408021 0.493492 9 1 0 0.479418 -2.475002 0.376262 10 1 0 0.152779 -1.043145 1.431398 11 6 0 -1.531848 -0.731603 -0.231965 12 1 0 -1.977822 -1.294653 0.565486 13 1 0 -1.369637 -1.269768 -1.142654 14 6 0 -1.572403 0.626337 -0.227541 15 1 0 -1.454829 1.177373 -1.137454 16 1 0 -2.054684 1.153827 0.573150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4263869 3.5784719 2.3290782 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 227.2128351092 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) = -231.604341535 A.U. after 10 cycles Convg = 0.3264D-08 -V/T = 2.0014 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 -0.000196798 -0.000331250 -0.000066601 2 6 0.000056814 -0.000030741 -0.000003993 3 1 -0.000007930 -0.000009513 0.000028210 4 1 -0.000005345 0.000008775 0.000027625 5 6 0.004268256 0.007346544 -0.010214381 6 1 -0.000006126 0.000002884 0.000005175 7 1 -0.000057375 0.000255729 -0.000188750 8 6 -0.003558398 0.006459934 -0.008277608 9 1 0.000010318 0.000021544 0.000035953 10 1 -0.000040146 -0.000054184 0.000348998 11 6 0.004016306 -0.006327186 0.008356257 12 1 0.000012599 0.000198877 -0.000380816 13 1 0.000002800 -0.000032011 -0.000016477 14 6 -0.004459996 -0.007334521 0.010060072 15 1 -0.000002369 0.000028024 -0.000037835 16 1 -0.000032612 -0.000202906 0.000324172 ------------------------------------------------------------------- Cartesian Forces: Max 0.010214381 RMS 0.003538611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011423041 RMS 0.001978954 Search for a local minimum. Step number 22 out of a maximum of 76 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 14 15 16 17 18 19 20 21 22 DE= -3.47D-06 DEPred=-2.26D-06 R= 1.54D+00 SS= 1.41D+00 RLast= 9.56D-03 DXNew= 2.9233D+00 2.8681D-02 Trust test= 1.54D+00 RLast= 9.56D-03 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 0 0 1 1 1 1 1 0 0 1 0 0 -1 1 0 0 ITU= 1 0 Eigenvalues --- 0.01108 0.01628 0.01744 0.02257 0.02782 Eigenvalues --- 0.02837 0.02974 0.03069 0.03418 0.03592 Eigenvalues --- 0.03718 0.04376 0.05136 0.08276 0.10685 Eigenvalues --- 0.11131 0.11248 0.11737 0.12062 0.13943 Eigenvalues --- 0.14276 0.14543 0.15316 0.17148 0.19358 Eigenvalues --- 0.20111 0.33099 0.34891 0.35932 0.35976 Eigenvalues --- 0.36638 0.37054 0.37632 0.39097 0.40301 Eigenvalues --- 0.40722 0.48229 0.64171 0.66337 0.96267 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-9.43766548D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75184 -0.20534 -0.19584 -0.32584 -0.02483 Iteration 1 RMS(Cart)= 0.00160909 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66715 0.00045 -0.00025 0.00005 -0.00020 2.66695 R2 2.03053 0.00001 -0.00005 0.00000 -0.00005 2.03048 R3 2.56054 -0.00006 0.00081 -0.00031 0.00050 2.56104 R4 2.03042 0.00001 -0.00002 -0.00001 -0.00003 2.03039 R5 2.56180 0.00009 0.00032 -0.00013 0.00019 2.56199 R6 2.02989 -0.00001 0.00005 -0.00003 0.00002 2.02991 R7 2.02111 -0.00004 0.00045 0.00006 0.00051 2.02163 R8 4.22636 0.01142 0.00000 0.00000 0.00000 4.22636 R9 4.31628 0.00185 0.00435 0.00299 0.00734 4.32363 R10 2.02957 0.00000 0.00004 -0.00003 0.00001 2.02958 R11 2.02146 -0.00015 0.00018 -0.00012 0.00006 2.02152 R12 4.29887 0.00977 0.00000 0.00000 0.00000 4.29887 R13 4.37198 0.00094 -0.00584 -0.00598 -0.01181 4.36016 R14 2.02813 -0.00014 -0.00021 0.00009 -0.00012 2.02801 R15 2.02235 -0.00003 0.00006 -0.00001 0.00006 2.02241 R16 2.56729 -0.00069 0.00072 -0.00030 0.00042 2.56772 R17 2.02245 -0.00001 0.00007 0.00002 0.00009 2.02254 R18 2.02822 -0.00013 0.00024 -0.00010 0.00014 2.02836 A1 2.05629 -0.00030 0.00038 -0.00010 0.00028 2.05657 A2 2.12621 0.00068 -0.00039 0.00029 -0.00010 2.12611 A3 2.07830 -0.00034 0.00013 -0.00015 -0.00002 2.07828 A4 2.05673 -0.00021 0.00021 0.00007 0.00028 2.05702 A5 2.12485 0.00044 0.00007 -0.00026 -0.00019 2.12467 A6 2.07795 -0.00021 -0.00017 0.00022 0.00005 2.07801 A7 2.10112 0.00009 -0.00021 0.00011 -0.00010 2.10102 A8 2.12038 -0.00013 0.00016 -0.00037 -0.00021 2.12017 A9 2.00545 0.00009 -0.00046 0.00034 -0.00012 2.00532 A10 1.50443 0.00281 -0.00200 -0.00113 -0.00313 1.50130 A11 2.10375 -0.00005 0.00017 -0.00017 0.00000 2.10375 A12 2.11987 -0.00011 0.00032 0.00040 0.00072 2.12059 A13 2.00779 0.00013 -0.00037 0.00010 -0.00027 2.00752 A14 1.51770 0.00251 0.00291 0.00087 0.00379 1.52148 A15 2.01691 -0.00014 0.00029 -0.00023 0.00006 2.01696 A16 2.10548 0.00022 -0.00006 0.00074 0.00069 2.10616 A17 2.10591 0.00002 -0.00031 0.00048 0.00017 2.10608 A18 1.40847 0.00222 -0.00012 0.00197 0.00185 1.41032 A19 2.10435 -0.00001 -0.00044 0.00026 -0.00018 2.10416 A20 2.10260 0.00030 0.00022 -0.00012 0.00010 2.10270 A21 2.01593 -0.00014 -0.00010 -0.00029 -0.00039 2.01555 A22 1.40943 0.00226 0.00001 -0.00067 -0.00065 1.40878 D1 -0.00088 0.00002 0.00196 0.00028 0.00225 0.00137 D2 2.90649 0.00006 0.00250 0.00048 0.00298 2.90947 D3 -2.91450 -0.00012 0.00132 0.00011 0.00143 -2.91307 D4 -0.00713 -0.00007 0.00186 0.00031 0.00216 -0.00496 D5 2.99032 0.00020 0.00066 0.00009 0.00075 2.99107 D6 -0.50828 0.00015 0.00098 0.00121 0.00219 -0.50610 D7 0.07948 0.00006 -0.00002 -0.00009 -0.00011 0.07937 D8 2.86407 0.00001 0.00029 0.00103 0.00132 2.86539 D9 -2.99446 -0.00002 0.00000 -0.00005 -0.00005 -2.99452 D10 0.51914 -0.00018 0.00172 -0.00037 0.00135 0.52049 D11 -0.08985 0.00003 0.00059 0.00013 0.00072 -0.08913 D12 -2.85944 -0.00013 0.00232 -0.00019 0.00212 -2.85732 D13 -2.11298 0.00020 -0.00142 0.00026 -0.00116 -2.11414 D14 1.38161 0.00004 0.00017 -0.00001 0.00016 1.38177 D15 0.88967 0.00032 -0.00045 0.00087 0.00042 0.89008 D16 2.08413 0.00039 -0.00019 -0.00063 -0.00082 2.08331 D17 -1.39612 0.00031 0.00021 0.00037 0.00058 -1.39555 D18 -0.88778 -0.00006 -0.00016 -0.00020 -0.00035 -0.88813 D19 1.91845 0.00035 0.00039 -0.00171 -0.00132 1.91713 D20 -1.57075 0.00067 0.00007 0.00142 0.00149 -1.56926 D21 -2.76283 -0.00035 0.00039 -0.00317 -0.00278 -2.76560 D22 -0.00366 0.00006 -0.00060 -0.00369 -0.00429 -0.00796 D23 0.01344 -0.00004 0.00017 -0.00001 0.00016 0.01361 D24 2.77260 0.00037 -0.00082 -0.00053 -0.00136 2.77125 D25 1.57258 -0.00071 -0.00006 0.00018 0.00012 1.57270 D26 -1.93300 -0.00030 -0.00108 -0.00021 -0.00129 -1.93429 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.006913 0.001800 NO RMS Displacement 0.001609 0.001200 NO Predicted change in Energy=-3.295351D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671139 0.645904 0.102553 2 6 0 0.738888 0.600364 0.063937 3 1 0 -1.133959 1.535586 0.488269 4 1 0 1.278915 1.456903 0.423278 5 6 0 1.409321 -0.558263 -0.150910 6 1 0 2.477391 -0.595929 -0.042859 7 1 0 0.988020 -1.346720 -0.738540 8 6 0 -1.427087 -0.464231 -0.078616 9 1 0 -2.487355 -0.435963 0.090287 10 1 0 -1.086380 -1.280390 -0.680410 11 6 0 -0.658877 -1.778938 1.611470 12 1 0 -1.237224 -2.590366 1.212958 13 1 0 -1.167853 -1.148987 2.311083 14 6 0 0.698780 -1.806290 1.563574 15 1 0 1.279123 -1.206872 2.233951 16 1 0 1.211504 -2.644833 1.132218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411291 0.000000 3 H 1.074483 2.135944 0.000000 4 H 2.136187 1.074437 2.415032 0.000000 5 C 2.417142 1.355749 3.355746 2.099426 0.000000 6 H 3.387704 2.113035 4.226974 2.422344 1.074182 7 H 2.725949 2.120653 3.783589 3.048728 1.069798 8 C 1.355241 2.417671 2.099178 3.356352 2.838888 9 H 2.114055 3.388704 2.424268 4.228311 3.906049 10 H 2.120393 2.724498 3.049228 3.782264 2.651483 11 C 2.856019 3.163809 3.531764 3.954429 2.978839 12 H 3.467981 3.925051 4.190384 4.830624 3.604689 13 H 2.888938 3.427179 3.245108 4.042418 3.612782 14 C 3.166151 2.835930 3.960220 3.505033 2.236491 15 H 3.432078 2.875224 4.048635 3.220905 2.474916 16 H 3.928550 3.449042 4.836504 4.163097 2.457503 6 7 8 9 10 6 H 0.000000 7 H 1.807176 0.000000 8 C 3.906863 2.654624 0.000000 9 H 4.969107 3.687094 1.074009 0.000000 10 H 3.684484 2.076274 1.069745 1.808248 0.000000 11 C 3.737981 2.902005 2.274861 2.731467 2.384119 12 H 4.399230 3.210406 2.494927 2.732155 2.307300 13 H 4.374326 3.739932 2.499351 2.679818 2.995486 14 C 2.684969 2.365289 3.002868 3.768265 2.915275 15 H 2.644421 2.989984 3.636352 4.401813 3.754266 16 H 2.679792 2.287964 3.630883 4.432413 3.229179 11 12 13 14 15 11 C 0.000000 12 H 1.073178 0.000000 13 H 1.070212 1.813358 0.000000 14 C 1.358777 2.117975 2.115452 0.000000 15 H 2.114377 3.047702 2.448876 1.070283 0.000000 16 H 2.116077 2.450664 3.047723 1.073363 1.812765 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 1.322150 -0.655115 -0.293976 2 6 0 1.259909 0.754798 -0.290239 3 1 0 1.871584 -1.130922 -1.085331 4 1 0 1.763850 1.281699 -1.079437 5 6 0 0.385374 1.427900 0.497274 6 1 0 0.260661 2.489101 0.386971 7 1 0 0.059196 1.031240 1.435750 8 6 0 0.515545 -1.407998 0.492939 9 1 0 0.481033 -2.475106 0.376384 10 1 0 0.149485 -1.043061 1.429514 11 6 0 -1.532152 -0.732027 -0.231624 12 1 0 -1.975716 -1.294994 0.567144 13 1 0 -1.370007 -1.270982 -1.141893 14 6 0 -1.572420 0.626149 -0.228078 15 1 0 -1.454793 1.176423 -1.138500 16 1 0 -2.055727 1.154359 0.571620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4265731 3.5778290 2.3288457 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 227.2020966566 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) = -231.604345359 A.U. after 10 cycles Convg = 0.3084D-08 -V/T = 2.0014 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 -0.000377896 -0.000580088 -0.000146319 2 6 0.000116216 -0.000125111 -0.000090884 3 1 -0.000015577 -0.000015742 0.000058813 4 1 -0.000014261 0.000015926 0.000053027 5 6 0.004252819 0.007294734 -0.010223929 6 1 -0.000012632 0.000007187 -0.000008552 7 1 -0.000026307 0.000313769 0.000027987 8 6 -0.003395939 0.006568731 -0.008253013 9 1 0.000011097 0.000033634 0.000063539 10 1 -0.000061965 0.000144795 0.000221583 11 6 0.004178640 -0.006146487 0.008293411 12 1 0.000077011 0.000062747 -0.000233975 13 1 0.000032856 -0.000063646 -0.000009338 14 6 -0.004648632 -0.007405276 0.010051916 15 1 -0.000040103 0.000023035 -0.000044433 16 1 -0.000075327 -0.000128209 0.000240166 ------------------------------------------------------------------- Cartesian Forces: Max 0.010223929 RMS 0.003538507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011383350 RMS 0.001975935 Search for a local minimum. Step number 23 out of a maximum of 76 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 14 15 16 17 18 19 20 21 22 23 DE= -3.82D-06 DEPred=-3.30D-06 R= 1.16D+00 SS= 1.41D+00 RLast= 1.72D-02 DXNew= 2.9233D+00 5.1511D-02 Trust test= 1.16D+00 RLast= 1.72D-02 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 1 0 0 1 1 1 1 1 0 0 1 0 0 -1 1 0 ITU= 0 1 0 Eigenvalues --- 0.01123 0.01329 0.01695 0.02224 0.02778 Eigenvalues --- 0.02844 0.02964 0.03050 0.03450 0.03569 Eigenvalues --- 0.03604 0.04437 0.05270 0.08233 0.10647 Eigenvalues --- 0.11087 0.11229 0.11726 0.12058 0.13950 Eigenvalues --- 0.14301 0.14502 0.15332 0.17347 0.19468 Eigenvalues --- 0.20062 0.33312 0.34978 0.35930 0.36000 Eigenvalues --- 0.36685 0.37035 0.37605 0.39269 0.40302 Eigenvalues --- 0.40723 0.47294 0.64475 0.66462 0.97743 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-9.56438879D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82372 -0.90782 -0.99126 0.66778 0.40758 Iteration 1 RMS(Cart)= 0.00118598 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66695 0.00049 0.00016 0.00048 0.00064 2.66759 R2 2.03048 0.00001 0.00004 -0.00001 0.00003 2.03051 R3 2.56104 -0.00035 -0.00024 -0.00041 -0.00065 2.56038 R4 2.03039 0.00002 0.00003 -0.00001 0.00002 2.03041 R5 2.56199 0.00000 0.00001 -0.00017 -0.00016 2.56184 R6 2.02991 -0.00001 -0.00005 0.00000 -0.00006 2.02985 R7 2.02163 -0.00019 -0.00016 -0.00014 -0.00030 2.02133 R8 4.22636 0.01138 0.00000 0.00000 0.00000 4.22636 R9 4.32363 0.00175 0.00328 0.00315 0.00643 4.33006 R10 2.02958 0.00000 -0.00001 0.00000 -0.00001 2.02958 R11 2.02152 -0.00024 -0.00021 -0.00015 -0.00036 2.02116 R12 4.29887 0.00976 0.00000 0.00000 0.00000 4.29887 R13 4.36016 0.00107 -0.00724 -0.00105 -0.00830 4.35187 R14 2.02801 -0.00013 0.00020 -0.00007 0.00013 2.02814 R15 2.02241 -0.00006 -0.00005 -0.00009 -0.00015 2.02226 R16 2.56772 -0.00094 -0.00030 -0.00032 -0.00062 2.56709 R17 2.02254 -0.00004 0.00003 -0.00002 0.00001 2.02255 R18 2.02836 -0.00016 -0.00010 0.00013 0.00003 2.02839 A1 2.05657 -0.00032 -0.00015 -0.00012 -0.00027 2.05630 A2 2.12611 0.00071 0.00029 0.00013 0.00041 2.12652 A3 2.07828 -0.00035 -0.00022 -0.00002 -0.00024 2.07804 A4 2.05702 -0.00022 -0.00011 -0.00014 -0.00024 2.05678 A5 2.12467 0.00044 -0.00011 -0.00001 -0.00012 2.12455 A6 2.07801 -0.00021 0.00014 0.00014 0.00028 2.07829 A7 2.10102 0.00012 0.00012 0.00022 0.00034 2.10135 A8 2.12017 -0.00020 -0.00083 -0.00013 -0.00096 2.11921 A9 2.00532 0.00012 0.00045 -0.00001 0.00044 2.00576 A10 1.50130 0.00286 -0.00072 -0.00099 -0.00171 1.49959 A11 2.10375 -0.00005 0.00002 -0.00006 -0.00004 2.10371 A12 2.12059 -0.00015 0.00027 0.00000 0.00027 2.12085 A13 2.00752 0.00016 0.00012 0.00013 0.00025 2.00777 A14 1.52148 0.00244 0.00154 0.00069 0.00222 1.52370 A15 2.01696 -0.00009 0.00018 0.00056 0.00075 2.01771 A16 2.10616 0.00012 0.00007 -0.00064 -0.00057 2.10559 A17 2.10608 0.00004 0.00064 -0.00042 0.00021 2.10629 A18 1.41032 0.00223 0.00189 0.00024 0.00213 1.41245 A19 2.10416 -0.00005 0.00022 -0.00056 -0.00033 2.10383 A20 2.10270 0.00031 -0.00005 0.00003 -0.00002 2.10268 A21 2.01555 -0.00012 -0.00025 0.00005 -0.00019 2.01535 A22 1.40878 0.00225 -0.00087 -0.00084 -0.00172 1.40706 D1 0.00137 -0.00001 0.00034 0.00013 0.00047 0.00184 D2 2.90947 0.00000 -0.00002 0.00014 0.00012 2.90959 D3 -2.91307 -0.00013 0.00078 0.00023 0.00101 -2.91206 D4 -0.00496 -0.00012 0.00042 0.00024 0.00066 -0.00431 D5 2.99107 0.00016 -0.00059 0.00014 -0.00045 2.99062 D6 -0.50610 0.00010 0.00081 0.00039 0.00120 -0.50489 D7 0.07937 0.00004 -0.00015 0.00025 0.00010 0.07947 D8 2.86539 -0.00002 0.00125 0.00050 0.00175 2.86714 D9 -2.99452 -0.00001 0.00024 -0.00028 -0.00004 -2.99456 D10 0.52049 -0.00019 0.00098 -0.00053 0.00045 0.52094 D11 -0.08913 0.00000 -0.00016 -0.00031 -0.00047 -0.08960 D12 -2.85732 -0.00018 0.00058 -0.00056 0.00002 -2.85729 D13 -2.11414 0.00023 -0.00063 0.00009 -0.00054 -2.11468 D14 1.38177 0.00005 0.00012 -0.00020 -0.00007 1.38169 D15 0.89008 0.00032 0.00002 0.00078 0.00079 0.89088 D16 2.08331 0.00037 -0.00018 -0.00116 -0.00134 2.08197 D17 -1.39555 0.00028 0.00113 -0.00096 0.00017 -1.39538 D18 -0.88813 -0.00005 -0.00031 0.00102 0.00071 -0.88742 D19 1.91713 0.00036 -0.00154 0.00027 -0.00127 1.91586 D20 -1.56926 0.00062 0.00133 -0.00135 -0.00002 -1.56928 D21 -2.76560 -0.00031 -0.00316 0.00075 -0.00241 -2.76801 D22 -0.00796 0.00011 -0.00343 -0.00069 -0.00412 -0.01208 D23 0.01361 -0.00007 -0.00025 -0.00075 -0.00100 0.01261 D24 2.77125 0.00035 -0.00052 -0.00219 -0.00271 2.76854 D25 1.57270 -0.00069 0.00074 -0.00073 0.00001 1.57270 D26 -1.93429 -0.00029 0.00057 -0.00223 -0.00166 -1.93594 Item Value Threshold Converged? Maximum Force 0.000618 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.005275 0.001800 NO RMS Displacement 0.001186 0.001200 YES Predicted change in Energy=-1.305569D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671344 0.645631 0.102254 2 6 0 0.739024 0.600018 0.063859 3 1 0 -1.133928 1.535390 0.488121 4 1 0 1.278819 1.456410 0.423933 5 6 0 1.409253 -0.558584 -0.151235 6 1 0 2.477271 -0.596805 -0.043160 7 1 0 0.987298 -1.345942 -0.739580 8 6 0 -1.427574 -0.463952 -0.078539 9 1 0 -2.487776 -0.435223 0.090673 10 1 0 -1.087019 -1.280924 -0.678976 11 6 0 -0.658249 -1.778655 1.611043 12 1 0 -1.235908 -2.589497 1.210166 13 1 0 -1.167790 -1.149430 2.310779 14 6 0 0.699106 -1.805941 1.563900 15 1 0 1.278757 -1.206270 2.234657 16 1 0 1.212127 -2.645250 1.134349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411628 0.000000 3 H 1.074499 2.136087 0.000000 4 H 2.136347 1.074449 2.414893 0.000000 5 C 2.417287 1.355667 3.355783 2.099532 0.000000 6 H 3.388005 2.113136 4.227207 2.422841 1.074153 7 H 2.725095 2.119886 3.782714 3.048266 1.069640 8 C 1.354896 2.417944 2.098737 3.356312 2.839336 9 H 2.113718 3.388906 2.423671 4.228070 3.906479 10 H 2.120076 2.724735 3.048925 3.782406 2.651728 11 C 2.855483 3.162947 3.531306 3.953115 2.978047 12 H 3.465870 3.922675 4.188847 4.828186 3.602068 13 H 2.888994 3.427120 3.245225 4.041842 3.612722 14 C 3.166189 2.835551 3.960026 3.504073 2.236491 15 H 3.432139 2.875126 4.048226 3.220029 2.475683 16 H 3.929706 3.449861 4.837286 4.163263 2.458813 6 7 8 9 10 6 H 0.000000 7 H 1.807271 0.000000 8 C 3.907265 2.654522 0.000000 9 H 4.969479 3.687122 1.074005 0.000000 10 H 3.684623 2.076221 1.069554 1.808229 0.000000 11 C 3.736930 2.901810 2.274861 2.731942 2.382387 12 H 4.396516 3.207895 2.493078 2.731545 2.302909 13 H 4.374117 3.740016 2.499242 2.679799 2.993736 14 C 2.684497 2.366575 3.003549 3.769016 2.914855 15 H 2.645059 2.991747 3.636776 4.402040 3.753895 16 H 2.680158 2.291367 3.632792 4.434271 3.230419 11 12 13 14 15 11 C 0.000000 12 H 1.073245 0.000000 13 H 1.070134 1.813776 0.000000 14 C 1.358448 2.117396 2.115215 0.000000 15 H 2.113886 3.047366 2.448391 1.070288 0.000000 16 H 2.115781 2.449843 3.047207 1.073380 1.812673 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 1.323443 -0.652412 -0.293905 2 6 0 1.257898 0.757688 -0.290239 3 1 0 1.873759 -1.126734 -1.085560 4 1 0 1.760022 1.285472 -1.080020 5 6 0 0.382181 1.428626 0.497667 6 1 0 0.254633 2.489498 0.387728 7 1 0 0.058380 1.030589 1.436202 8 6 0 0.518907 -1.407411 0.492507 9 1 0 0.486943 -2.474533 0.375386 10 1 0 0.150792 -1.043560 1.428482 11 6 0 -1.530165 -0.734781 -0.231280 12 1 0 -1.970587 -1.297958 0.569167 13 1 0 -1.367648 -1.273906 -1.141291 14 6 0 -1.573774 0.622963 -0.228308 15 1 0 -1.457494 1.172835 -1.139151 16 1 0 -2.059740 1.150261 0.570402 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4261420 3.5786984 2.3290812 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 227.2135339824 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) = -231.604348207 A.U. after 10 cycles Convg = 0.5489D-08 -V/T = 2.0014 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 -0.000069414 -0.000317089 -0.000066272 2 6 -0.000037802 -0.000068532 -0.000061295 3 1 -0.000001717 0.000000479 0.000033097 4 1 -0.000010343 0.000006479 0.000038562 5 6 0.004241167 0.007451844 -0.010238298 6 1 -0.000006762 0.000008756 -0.000011287 7 1 -0.000023077 0.000111428 0.000025932 8 6 -0.003489781 0.006488813 -0.008260514 9 1 0.000008737 0.000011963 0.000054840 10 1 -0.000052905 0.000095029 0.000073636 11 6 0.003940811 -0.006383828 0.008258640 12 1 0.000048398 0.000063597 -0.000037462 13 1 -0.000035333 -0.000026915 -0.000030833 14 6 -0.004449443 -0.007440471 0.010189897 15 1 -0.000006988 0.000034884 -0.000053097 16 1 -0.000055549 -0.000036438 0.000084455 ------------------------------------------------------------------- Cartesian Forces: Max 0.010238298 RMS 0.003548835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011478848 RMS 0.001986417 Search for a local minimum. Step number 24 out of a maximum of 76 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 14 15 16 17 18 19 20 21 22 23 24 DE= -2.85D-06 DEPred=-1.31D-06 R= 2.18D+00 SS= 1.41D+00 RLast= 1.32D-02 DXNew= 2.9233D+00 3.9746D-02 Trust test= 2.18D+00 RLast= 1.32D-02 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 1 0 0 1 0 0 -1 1 ITU= 0 0 1 0 Eigenvalues --- 0.01018 0.01157 0.01718 0.02240 0.02761 Eigenvalues --- 0.02912 0.02972 0.03029 0.03502 0.03589 Eigenvalues --- 0.03753 0.04485 0.05557 0.08216 0.10543 Eigenvalues --- 0.11235 0.11368 0.11679 0.12117 0.13728 Eigenvalues --- 0.14403 0.14770 0.15325 0.17291 0.19459 Eigenvalues --- 0.20119 0.32878 0.34998 0.35863 0.35956 Eigenvalues --- 0.36449 0.37017 0.37628 0.39196 0.40305 Eigenvalues --- 0.40704 0.43047 0.64468 0.64902 0.83444 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-8.70444878D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31242 -0.05843 -0.56815 0.27737 0.03679 Iteration 1 RMS(Cart)= 0.00114746 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000083 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66759 0.00029 0.00029 -0.00035 -0.00006 2.66753 R2 2.03051 0.00001 -0.00001 0.00007 0.00006 2.03057 R3 2.56038 -0.00004 -0.00027 -0.00017 -0.00044 2.55994 R4 2.03041 0.00001 -0.00001 0.00004 0.00003 2.03045 R5 2.56184 0.00002 -0.00008 -0.00009 -0.00016 2.56167 R6 2.02985 -0.00001 -0.00003 -0.00003 -0.00005 2.02980 R7 2.02133 -0.00003 0.00014 -0.00022 -0.00007 2.02125 R8 4.22636 0.01148 0.00000 0.00000 0.00000 4.22636 R9 4.33006 0.00165 0.00214 0.00198 0.00411 4.33417 R10 2.02958 0.00000 -0.00001 0.00004 0.00003 2.02961 R11 2.02116 -0.00011 -0.00023 -0.00016 -0.00039 2.02078 R12 4.29887 0.00980 0.00000 0.00000 0.00000 4.29887 R13 4.35187 0.00121 -0.00406 0.00062 -0.00345 4.34842 R14 2.02814 -0.00026 -0.00004 -0.00022 -0.00026 2.02788 R15 2.02226 -0.00002 -0.00004 -0.00002 -0.00006 2.02220 R16 2.56709 -0.00065 -0.00033 -0.00005 -0.00038 2.56671 R17 2.02255 -0.00002 0.00001 -0.00004 -0.00003 2.02252 R18 2.02839 -0.00015 0.00013 -0.00006 0.00007 2.02846 A1 2.05630 -0.00032 -0.00006 -0.00017 -0.00024 2.05606 A2 2.12652 0.00068 0.00013 0.00022 0.00035 2.12687 A3 2.07804 -0.00032 -0.00009 -0.00013 -0.00022 2.07782 A4 2.05678 -0.00021 -0.00001 -0.00013 -0.00014 2.05664 A5 2.12455 0.00044 -0.00015 -0.00002 -0.00017 2.12438 A6 2.07829 -0.00022 0.00017 -0.00002 0.00015 2.07844 A7 2.10135 0.00007 0.00025 0.00005 0.00030 2.10166 A8 2.11921 -0.00009 -0.00040 -0.00031 -0.00071 2.11851 A9 2.00576 0.00007 0.00022 0.00006 0.00029 2.00605 A10 1.49959 0.00288 -0.00070 -0.00056 -0.00125 1.49834 A11 2.10371 -0.00006 -0.00006 -0.00014 -0.00020 2.10351 A12 2.12085 -0.00010 0.00018 0.00034 0.00052 2.12138 A13 2.00777 0.00012 0.00003 0.00010 0.00013 2.00790 A14 1.52370 0.00252 0.00074 0.00040 0.00113 1.52484 A15 2.01771 -0.00019 0.00023 -0.00050 -0.00027 2.01744 A16 2.10559 0.00023 -0.00002 0.00024 0.00021 2.10581 A17 2.10629 0.00006 0.00018 0.00061 0.00080 2.10709 A18 1.41245 0.00214 0.00130 -0.00024 0.00106 1.41350 A19 2.10383 -0.00002 0.00010 -0.00006 0.00004 2.10386 A20 2.10268 0.00030 -0.00013 -0.00026 -0.00039 2.10229 A21 2.01535 -0.00013 -0.00013 0.00029 0.00016 2.01551 A22 1.40706 0.00229 -0.00052 -0.00067 -0.00120 1.40586 D1 0.00184 0.00000 0.00027 -0.00034 -0.00007 0.00177 D2 2.90959 0.00003 0.00037 -0.00115 -0.00079 2.90880 D3 -2.91206 -0.00014 0.00041 0.00008 0.00049 -2.91156 D4 -0.00431 -0.00011 0.00050 -0.00073 -0.00023 -0.00453 D5 2.99062 0.00020 -0.00003 -0.00089 -0.00092 2.98970 D6 -0.50489 0.00012 0.00049 0.00016 0.00064 -0.50425 D7 0.07947 0.00005 0.00010 -0.00046 -0.00035 0.07912 D8 2.86714 -0.00003 0.00063 0.00059 0.00121 2.86836 D9 -2.99456 -0.00002 -0.00001 0.00010 0.00009 -2.99447 D10 0.52094 -0.00019 -0.00031 0.00071 0.00040 0.52134 D11 -0.08960 0.00001 0.00006 -0.00074 -0.00068 -0.09028 D12 -2.85729 -0.00016 -0.00023 -0.00013 -0.00036 -2.85766 D13 -2.11468 0.00019 0.00003 -0.00012 -0.00008 -2.11476 D14 1.38169 0.00003 -0.00026 0.00045 0.00020 1.38189 D15 0.89088 0.00038 0.00043 0.00071 0.00114 0.89202 D16 2.08197 0.00044 -0.00046 -0.00016 -0.00062 2.08135 D17 -1.39538 0.00033 0.00002 0.00078 0.00080 -1.39458 D18 -0.88742 0.00004 0.00010 0.00112 0.00122 -0.88620 D19 1.91586 0.00036 -0.00065 -0.00151 -0.00215 1.91371 D20 -1.56928 0.00068 0.00061 -0.00030 0.00031 -1.56897 D21 -2.76801 -0.00032 -0.00165 -0.00111 -0.00276 -2.77077 D22 -0.01208 0.00012 -0.00217 -0.00117 -0.00334 -0.01542 D23 0.01261 -0.00003 -0.00032 -0.00007 -0.00039 0.01221 D24 2.76854 0.00041 -0.00085 -0.00012 -0.00097 2.76757 D25 1.57270 -0.00068 0.00000 0.00059 0.00059 1.57330 D26 -1.93594 -0.00024 -0.00045 0.00047 0.00002 -1.93592 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.004050 0.001800 NO RMS Displacement 0.001147 0.001200 YES Predicted change in Energy=-7.756871D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670954 0.645272 0.102382 2 6 0 0.739376 0.599772 0.063627 3 1 0 -1.133286 1.534827 0.489111 4 1 0 1.279083 1.456018 0.424228 5 6 0 1.409402 -0.558813 -0.151644 6 1 0 2.477409 -0.597459 -0.043877 7 1 0 0.986758 -1.345544 -0.740262 8 6 0 -1.427413 -0.463874 -0.078393 9 1 0 -2.487431 -0.434906 0.092026 10 1 0 -1.087561 -1.281169 -0.678423 11 6 0 -0.658232 -1.779131 1.610825 12 1 0 -1.235183 -2.589656 1.208654 13 1 0 -1.169297 -1.150076 2.309554 14 6 0 0.698960 -1.805174 1.564092 15 1 0 1.277878 -1.204127 2.234224 16 1 0 1.212557 -2.644985 1.136121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411596 0.000000 3 H 1.074532 2.135937 0.000000 4 H 2.136245 1.074465 2.414528 0.000000 5 C 2.417071 1.355579 3.355467 2.099562 0.000000 6 H 3.387914 2.113214 4.227036 2.423195 1.074125 7 H 2.724226 2.119360 3.781862 3.047990 1.069600 8 C 1.354663 2.417951 2.098422 3.356149 2.839348 9 H 2.113404 3.388753 2.423063 4.227598 3.906410 10 H 2.119998 2.725119 3.048780 3.782729 2.652191 11 C 2.855397 3.163275 3.530755 3.953150 2.978352 12 H 3.465104 3.922043 4.188017 4.827457 3.601189 13 H 2.888464 3.427709 3.244073 4.042369 3.613416 14 C 3.165114 2.834924 3.958322 3.503029 2.236491 15 H 3.429719 2.873243 4.044873 3.217524 2.475095 16 H 3.929634 3.450013 4.836572 4.162865 2.459512 6 7 8 9 10 6 H 0.000000 7 H 1.807380 0.000000 8 C 3.907258 2.653985 0.000000 9 H 4.969359 3.686727 1.074021 0.000000 10 H 3.684985 2.076239 1.069349 1.808146 0.000000 11 C 3.737196 2.902000 2.274861 2.731238 2.381794 12 H 4.395568 3.206730 2.492467 2.730921 2.301085 13 H 4.375213 3.740075 2.497956 2.677008 2.991968 14 C 2.684590 2.367306 3.003049 3.767984 2.914637 15 H 2.645121 2.992043 3.635212 4.399803 3.752965 16 H 2.680412 2.293544 3.633418 4.434467 3.231579 11 12 13 14 15 11 C 0.000000 12 H 1.073109 0.000000 13 H 1.070103 1.813480 0.000000 14 C 1.358246 2.117228 2.115479 0.000000 15 H 2.113712 3.047452 2.448931 1.070272 0.000000 16 H 2.115396 2.449440 3.047118 1.073417 1.812780 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 1.322023 -0.654270 -0.293903 2 6 0 1.259022 0.755915 -0.290114 3 1 0 1.870891 -1.129328 -1.086167 4 1 0 1.761538 1.282715 -1.080326 5 6 0 0.384536 1.428123 0.497926 6 1 0 0.258487 2.489188 0.388393 7 1 0 0.060845 1.030013 1.436423 8 6 0 0.516689 -1.408143 0.492369 9 1 0 0.482552 -2.475097 0.374195 10 1 0 0.148735 -1.044348 1.428195 11 6 0 -1.531605 -0.732436 -0.230754 12 1 0 -1.971935 -1.294068 0.570647 13 1 0 -1.369540 -1.273370 -1.139734 14 6 0 -1.572226 0.625201 -0.228912 15 1 0 -1.453599 1.174118 -1.140011 16 1 0 -2.058609 1.153837 0.568709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4262357 3.5796068 2.3295012 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 227.2309974971 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) = -231.604348857 A.U. after 10 cycles Convg = 0.3855D-08 -V/T = 2.0014 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 -0.000084339 -0.000115435 -0.000025995 2 6 0.000039447 -0.000034441 0.000004409 3 1 0.000001554 -0.000000161 -0.000001577 4 1 -0.000004872 0.000000530 0.000016129 5 6 0.004212596 0.007482781 -0.010343682 6 1 0.000001754 0.000005415 0.000001296 7 1 0.000008527 0.000015221 0.000045494 8 6 -0.003682486 0.006495230 -0.008188502 9 1 0.000009807 0.000007851 0.000003428 10 1 -0.000000607 0.000016984 -0.000046667 11 6 0.003818862 -0.006258289 0.008201825 12 1 0.000029834 -0.000081124 0.000000333 13 1 0.000019808 -0.000011895 0.000016304 14 6 -0.004349694 -0.007554457 0.010307147 15 1 -0.000003102 -0.000010434 -0.000010505 16 1 -0.000017088 0.000042223 0.000020561 ------------------------------------------------------------------- Cartesian Forces: Max 0.010343682 RMS 0.003555562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011548864 RMS 0.002002308 Search for a local minimum. Step number 25 out of a maximum of 76 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 14 15 16 17 18 19 20 21 22 23 24 25 DE= -6.50D-07 DEPred=-7.76D-07 R= 8.38D-01 Trust test= 8.38D-01 RLast= 8.39D-03 DXMaxT set to 1.74D+00 ITU= 0 1 1 1 1 1 1 0 0 1 1 1 1 1 0 0 1 0 0 -1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00992 0.01131 0.01694 0.02310 0.02766 Eigenvalues --- 0.02952 0.02992 0.03030 0.03309 0.03637 Eigenvalues --- 0.03801 0.04591 0.05074 0.08611 0.10621 Eigenvalues --- 0.11262 0.11588 0.11687 0.12272 0.13584 Eigenvalues --- 0.14419 0.14882 0.15352 0.17295 0.19462 Eigenvalues --- 0.20075 0.32632 0.34877 0.35822 0.35950 Eigenvalues --- 0.36372 0.37073 0.37625 0.39262 0.40317 Eigenvalues --- 0.40799 0.41982 0.62255 0.64826 0.77480 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-8.48097374D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86404 0.31842 -0.37271 0.14152 0.04873 Iteration 1 RMS(Cart)= 0.00041133 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66753 0.00040 0.00018 -0.00014 0.00004 2.66757 R2 2.03057 0.00000 0.00001 0.00000 0.00001 2.03058 R3 2.55994 0.00013 -0.00018 -0.00005 -0.00023 2.55971 R4 2.03045 0.00000 0.00000 0.00000 0.00001 2.03045 R5 2.56167 0.00010 -0.00005 -0.00001 -0.00007 2.56161 R6 2.02980 0.00000 -0.00001 0.00002 0.00001 2.02981 R7 2.02125 0.00000 -0.00013 0.00001 -0.00012 2.02113 R8 4.22636 0.01155 0.00000 0.00000 0.00000 4.22636 R9 4.33417 0.00161 -0.00104 0.00104 0.00000 4.33417 R10 2.02961 -0.00001 -0.00001 -0.00002 -0.00003 2.02958 R11 2.02078 0.00004 -0.00004 0.00010 0.00006 2.02083 R12 4.29887 0.00992 0.00000 0.00000 0.00000 4.29887 R13 4.34842 0.00123 0.00144 0.00075 0.00218 4.35060 R14 2.02788 -0.00015 0.00008 0.00012 0.00020 2.02808 R15 2.02220 -0.00001 -0.00003 0.00000 -0.00003 2.02217 R16 2.56671 -0.00051 -0.00018 0.00002 -0.00015 2.56656 R17 2.02252 -0.00001 -0.00001 -0.00001 -0.00003 2.02250 R18 2.02846 -0.00017 -0.00002 -0.00014 -0.00016 2.02831 A1 2.05606 -0.00029 -0.00008 0.00003 -0.00005 2.05601 A2 2.12687 0.00063 0.00005 -0.00006 -0.00001 2.12686 A3 2.07782 -0.00030 -0.00001 0.00004 0.00002 2.07785 A4 2.05664 -0.00022 -0.00008 0.00005 -0.00003 2.05660 A5 2.12438 0.00048 0.00003 -0.00008 -0.00005 2.12433 A6 2.07844 -0.00024 0.00003 0.00002 0.00005 2.07849 A7 2.10166 0.00003 0.00006 -0.00010 -0.00003 2.10162 A8 2.11851 -0.00002 -0.00004 0.00021 0.00017 2.11867 A9 2.00605 0.00004 0.00008 -0.00004 0.00004 2.00609 A10 1.49834 0.00293 0.00054 -0.00050 0.00004 1.49838 A11 2.10351 -0.00002 0.00001 0.00000 0.00001 2.10352 A12 2.12138 -0.00013 -0.00017 -0.00002 -0.00019 2.12119 A13 2.00790 0.00011 0.00008 0.00002 0.00010 2.00800 A14 1.52484 0.00253 -0.00060 0.00005 -0.00055 1.52428 A15 2.01744 -0.00012 0.00016 0.00007 0.00022 2.01766 A16 2.10581 0.00019 -0.00026 -0.00025 -0.00051 2.10530 A17 2.10709 0.00000 -0.00009 0.00010 0.00000 2.10709 A18 1.41350 0.00215 -0.00009 -0.00021 -0.00030 1.41321 A19 2.10386 -0.00004 0.00000 0.00015 0.00015 2.10402 A20 2.10229 0.00038 0.00001 0.00003 0.00004 2.10232 A21 2.01551 -0.00018 0.00002 -0.00013 -0.00011 2.01540 A22 1.40586 0.00232 0.00000 -0.00012 -0.00012 1.40574 D1 0.00177 0.00001 -0.00040 0.00031 -0.00009 0.00168 D2 2.90880 0.00006 -0.00050 0.00026 -0.00024 2.90856 D3 -2.91156 -0.00014 -0.00020 0.00027 0.00006 -2.91150 D4 -0.00453 -0.00009 -0.00030 0.00022 -0.00009 -0.00462 D5 2.98970 0.00023 -0.00011 -0.00009 -0.00019 2.98951 D6 -0.50425 0.00010 -0.00034 -0.00010 -0.00044 -0.50469 D7 0.07912 0.00007 0.00010 -0.00013 -0.00003 0.07910 D8 2.86836 -0.00006 -0.00014 -0.00014 -0.00028 2.86808 D9 -2.99447 -0.00003 -0.00001 -0.00006 -0.00007 -2.99454 D10 0.52134 -0.00019 -0.00035 -0.00027 -0.00062 0.52071 D11 -0.09028 0.00002 -0.00013 -0.00011 -0.00023 -0.09051 D12 -2.85766 -0.00014 -0.00047 -0.00032 -0.00079 -2.85844 D13 -2.11476 0.00015 0.00021 0.00009 0.00030 -2.11446 D14 1.38189 0.00000 -0.00011 -0.00009 -0.00021 1.38168 D15 0.89202 0.00034 -0.00007 0.00030 0.00023 0.89225 D16 2.08135 0.00044 0.00002 -0.00018 -0.00016 2.08118 D17 -1.39458 0.00030 -0.00022 -0.00020 -0.00042 -1.39500 D18 -0.88620 -0.00001 0.00003 0.00054 0.00057 -0.88563 D19 1.91371 0.00041 0.00032 -0.00019 0.00013 1.91384 D20 -1.56897 0.00063 -0.00030 -0.00043 -0.00073 -1.56970 D21 -2.77077 -0.00027 0.00044 -0.00019 0.00025 -2.77052 D22 -0.01542 0.00020 0.00055 -0.00005 0.00049 -0.01493 D23 0.01221 -0.00005 -0.00016 -0.00045 -0.00061 0.01160 D24 2.76757 0.00041 -0.00006 -0.00032 -0.00037 2.76719 D25 1.57330 -0.00075 -0.00012 -0.00028 -0.00039 1.57290 D26 -1.93592 -0.00029 -0.00002 -0.00010 -0.00011 -1.93603 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001629 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-1.515004D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4116 -DE/DX = 0.0004 ! ! R2 R(1,3) 1.0745 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3547 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.0745 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3556 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.0741 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0696 -DE/DX = 0.0 ! ! R8 R(5,14) 2.2365 -DE/DX = 0.0115 ! ! R9 R(7,16) 2.2935 -DE/DX = 0.0016 ! ! R10 R(8,9) 1.074 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0693 -DE/DX = 0.0 ! ! R12 R(8,11) 2.2749 -DE/DX = 0.0099 ! ! R13 R(10,12) 2.3011 -DE/DX = 0.0012 ! ! R14 R(11,12) 1.0731 -DE/DX = -0.0002 ! ! R15 R(11,13) 1.0701 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3582 -DE/DX = -0.0005 ! ! R17 R(14,15) 1.0703 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0734 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 117.8036 -DE/DX = -0.0003 ! ! A2 A(2,1,8) 121.8606 -DE/DX = 0.0006 ! ! A3 A(3,1,8) 119.0504 -DE/DX = -0.0003 ! ! A4 A(1,2,4) 117.8366 -DE/DX = -0.0002 ! ! A5 A(1,2,5) 121.718 -DE/DX = 0.0005 ! ! A6 A(4,2,5) 119.0858 -DE/DX = -0.0002 ! ! A7 A(2,5,6) 120.416 -DE/DX = 0.0 ! ! A8 A(2,5,7) 121.3814 -DE/DX = 0.0 ! ! A9 A(6,5,7) 114.9382 -DE/DX = 0.0 ! ! A10 A(5,7,16) 85.8485 -DE/DX = 0.0029 ! ! A11 A(1,8,9) 120.5222 -DE/DX = 0.0 ! ! A12 A(1,8,10) 121.5459 -DE/DX = -0.0001 ! ! A13 A(9,8,10) 115.0442 -DE/DX = 0.0001 ! ! A14 A(8,10,12) 87.3667 -DE/DX = 0.0025 ! ! A15 A(12,11,13) 115.5908 -DE/DX = -0.0001 ! ! A16 A(12,11,14) 120.6538 -DE/DX = 0.0002 ! ! A17 A(13,11,14) 120.7272 -DE/DX = 0.0 ! ! A18 A(10,12,11) 80.9878 -DE/DX = 0.0022 ! ! A19 A(11,14,15) 120.5425 -DE/DX = 0.0 ! ! A20 A(11,14,16) 120.4521 -DE/DX = 0.0004 ! ! A21 A(15,14,16) 115.4801 -DE/DX = -0.0002 ! ! A22 A(7,16,14) 80.55 -DE/DX = 0.0023 ! ! D1 D(3,1,2,4) 0.1013 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 166.6619 -DE/DX = 0.0001 ! ! D3 D(8,1,2,4) -166.8203 -DE/DX = -0.0001 ! ! D4 D(8,1,2,5) -0.2597 -DE/DX = -0.0001 ! ! D5 D(2,1,8,9) 171.2971 -DE/DX = 0.0002 ! ! D6 D(2,1,8,10) -28.8914 -DE/DX = 0.0001 ! ! D7 D(3,1,8,9) 4.5333 -DE/DX = 0.0001 ! ! D8 D(3,1,8,10) 164.3448 -DE/DX = -0.0001 ! ! D9 D(1,2,5,6) -171.5705 -DE/DX = 0.0 ! ! D10 D(1,2,5,7) 29.8704 -DE/DX = -0.0002 ! ! D11 D(4,2,5,6) -5.1727 -DE/DX = 0.0 ! ! D12 D(4,2,5,7) -163.7318 -DE/DX = -0.0001 ! ! D13 D(2,5,7,16) -121.167 -DE/DX = 0.0002 ! ! D14 D(6,5,7,16) 79.1764 -DE/DX = 0.0 ! ! D15 D(5,7,16,14) 51.1089 -DE/DX = 0.0003 ! ! D16 D(1,8,10,12) 119.2524 -DE/DX = 0.0004 ! ! D17 D(9,8,10,12) -79.9035 -DE/DX = 0.0003 ! ! D18 D(8,10,12,11) -50.7757 -DE/DX = 0.0 ! ! D19 D(13,11,12,10) 109.6474 -DE/DX = 0.0004 ! ! D20 D(14,11,12,10) -89.8954 -DE/DX = 0.0006 ! ! D21 D(12,11,14,15) -158.7536 -DE/DX = -0.0003 ! ! D22 D(12,11,14,16) -0.8835 -DE/DX = 0.0002 ! ! D23 D(13,11,14,15) 0.6998 -DE/DX = 0.0 ! ! D24 D(13,11,14,16) 158.5699 -DE/DX = 0.0004 ! ! D25 D(11,14,16,7) 90.1432 -DE/DX = -0.0008 ! ! D26 D(15,14,16,7) -110.92 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670954 0.645272 0.102382 2 6 0 0.739376 0.599772 0.063627 3 1 0 -1.133286 1.534827 0.489111 4 1 0 1.279083 1.456018 0.424228 5 6 0 1.409402 -0.558813 -0.151644 6 1 0 2.477409 -0.597459 -0.043877 7 1 0 0.986758 -1.345544 -0.740262 8 6 0 -1.427413 -0.463874 -0.078393 9 1 0 -2.487431 -0.434906 0.092026 10 1 0 -1.087561 -1.281169 -0.678423 11 6 0 -0.658232 -1.779131 1.610825 12 1 0 -1.235183 -2.589656 1.208654 13 1 0 -1.169297 -1.150076 2.309554 14 6 0 0.698960 -1.805174 1.564092 15 1 0 1.277878 -1.204127 2.234224 16 1 0 1.212557 -2.644985 1.136121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411596 0.000000 3 H 1.074532 2.135937 0.000000 4 H 2.136245 1.074465 2.414528 0.000000 5 C 2.417071 1.355579 3.355467 2.099562 0.000000 6 H 3.387914 2.113214 4.227036 2.423195 1.074125 7 H 2.724226 2.119360 3.781862 3.047990 1.069600 8 C 1.354663 2.417951 2.098422 3.356149 2.839348 9 H 2.113404 3.388753 2.423063 4.227598 3.906410 10 H 2.119998 2.725119 3.048780 3.782729 2.652191 11 C 2.855397 3.163275 3.530755 3.953150 2.978352 12 H 3.465104 3.922043 4.188017 4.827457 3.601189 13 H 2.888464 3.427709 3.244073 4.042369 3.613416 14 C 3.165114 2.834924 3.958322 3.503029 2.236491 15 H 3.429719 2.873243 4.044873 3.217524 2.475095 16 H 3.929634 3.450013 4.836572 4.162865 2.459512 6 7 8 9 10 6 H 0.000000 7 H 1.807380 0.000000 8 C 3.907258 2.653985 0.000000 9 H 4.969359 3.686727 1.074021 0.000000 10 H 3.684985 2.076239 1.069349 1.808146 0.000000 11 C 3.737196 2.902000 2.274861 2.731238 2.381794 12 H 4.395568 3.206730 2.492467 2.730921 2.301085 13 H 4.375213 3.740075 2.497956 2.677008 2.991968 14 C 2.684590 2.367306 3.003049 3.767984 2.914637 15 H 2.645121 2.992043 3.635212 4.399803 3.752965 16 H 2.680412 2.293544 3.633418 4.434467 3.231579 11 12 13 14 15 11 C 0.000000 12 H 1.073109 0.000000 13 H 1.070103 1.813480 0.000000 14 C 1.358246 2.117228 2.115479 0.000000 15 H 2.113712 3.047452 2.448931 1.070272 0.000000 16 H 2.115396 2.449440 3.047118 1.073417 1.812780 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 1.322023 -0.654270 -0.293903 2 6 0 1.259022 0.755915 -0.290114 3 1 0 1.870891 -1.129328 -1.086167 4 1 0 1.761538 1.282715 -1.080326 5 6 0 0.384536 1.428123 0.497926 6 1 0 0.258487 2.489188 0.388393 7 1 0 0.060845 1.030013 1.436423 8 6 0 0.516689 -1.408143 0.492369 9 1 0 0.482552 -2.475097 0.374195 10 1 0 0.148735 -1.044348 1.428195 11 6 0 -1.531605 -0.732436 -0.230754 12 1 0 -1.971935 -1.294068 0.570647 13 1 0 -1.369540 -1.273370 -1.139734 14 6 0 -1.572226 0.625201 -0.228912 15 1 0 -1.453599 1.174118 -1.140011 16 1 0 -2.058609 1.153837 0.568709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4262357 3.5796068 2.3295012 ********************************************************************** 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 -- -11.16985 -11.16903 -11.15819 -11.15767 -11.15748 Alpha occ. eigenvalues -- -11.15687 -1.09809 -1.01762 -0.98363 -0.84649 Alpha occ. eigenvalues -- -0.79196 -0.71433 -0.67705 -0.64118 -0.59938 Alpha occ. eigenvalues -- -0.57074 -0.56872 -0.51583 -0.49726 -0.48169 Alpha occ. eigenvalues -- -0.47630 -0.30727 -0.30231 Alpha virt. eigenvalues -- 0.13956 0.17872 0.26541 0.27933 0.31754 Alpha virt. eigenvalues -- 0.32545 0.33239 0.33556 0.35453 0.39504 Alpha virt. eigenvalues -- 0.39742 0.43668 0.44645 0.50305 0.54175 Alpha virt. eigenvalues -- 0.59951 0.67119 0.83299 0.88595 0.92632 Alpha virt. eigenvalues -- 0.97228 1.00202 1.00938 1.02976 1.06011 Alpha virt. eigenvalues -- 1.08528 1.08646 1.10560 1.12352 1.18340 Alpha virt. eigenvalues -- 1.20083 1.30631 1.32311 1.33356 1.33693 Alpha virt. eigenvalues -- 1.37503 1.38368 1.40191 1.42717 1.44217 Alpha virt. eigenvalues -- 1.47757 1.53182 1.58381 1.64191 1.67523 Alpha virt. eigenvalues -- 1.77433 1.87480 1.91740 2.20539 2.28733 Alpha virt. eigenvalues -- 2.74851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.231519 0.401806 0.405749 -0.038329 -0.100482 0.003262 2 C 0.401806 5.234138 -0.038319 0.405975 0.489062 -0.046621 3 H 0.405749 -0.038319 0.450974 -0.001439 0.002394 -0.000044 4 H -0.038329 0.405975 -0.001439 0.451252 -0.039719 -0.002550 5 C -0.100482 0.489062 0.002394 -0.039719 5.313609 0.391851 6 H 0.003262 -0.046621 -0.000044 -0.002550 0.391851 0.467587 7 H -0.000027 -0.053787 0.000049 0.001958 0.402739 -0.024001 8 C 0.489901 -0.099914 -0.039620 0.002387 -0.026311 0.000156 9 H -0.046776 0.003212 -0.002522 -0.000044 0.000149 0.000000 10 H -0.053874 0.000024 0.001950 0.000050 0.000014 -0.000035 11 C -0.024291 -0.021420 0.000503 -0.000030 -0.015847 0.000390 12 H 0.000415 0.000078 -0.000005 0.000000 0.000946 -0.000008 13 H -0.003167 0.000554 0.000084 0.000004 0.000653 -0.000009 14 C -0.020225 -0.027480 -0.000024 0.000516 0.016041 -0.003936 15 H 0.000572 -0.003535 0.000004 0.000096 -0.008614 -0.000303 16 H 0.000084 0.000471 0.000000 -0.000006 -0.009948 -0.000084 7 8 9 10 11 12 1 C -0.000027 0.489901 -0.046776 -0.053874 -0.024291 0.000415 2 C -0.053787 -0.099914 0.003212 0.000024 -0.021420 0.000078 3 H 0.000049 -0.039620 -0.002522 0.001950 0.000503 -0.000005 4 H 0.001958 0.002387 -0.000044 0.000050 -0.000030 0.000000 5 C 0.402739 -0.026311 0.000149 0.000014 -0.015847 0.000946 6 H -0.024001 0.000156 0.000000 -0.000035 0.000390 -0.000008 7 H 0.461520 0.000100 -0.000039 0.004050 -0.004737 0.000161 8 C 0.000100 5.301676 0.392286 0.402463 0.020170 -0.008777 9 H -0.000039 0.392286 0.467459 -0.023866 -0.003289 -0.000043 10 H 0.004050 0.402463 -0.023866 0.461112 -0.015479 -0.001746 11 C -0.004737 0.020170 -0.003289 -0.015479 5.331863 0.394740 12 H 0.000161 -0.008777 -0.000043 -0.001746 0.394740 0.477704 13 H 0.000008 -0.007423 -0.000247 0.000525 0.398074 -0.024291 14 C -0.017260 -0.014033 0.000327 -0.004357 0.472586 -0.050349 15 H 0.000607 0.000635 -0.000008 0.000010 -0.046435 0.002178 16 H -0.001988 0.000911 -0.000006 0.000142 -0.050087 -0.002303 13 14 15 16 1 C -0.003167 -0.020225 0.000572 0.000084 2 C 0.000554 -0.027480 -0.003535 0.000471 3 H 0.000084 -0.000024 0.000004 0.000000 4 H 0.000004 0.000516 0.000096 -0.000006 5 C 0.000653 0.016041 -0.008614 -0.009948 6 H -0.000009 -0.003936 -0.000303 -0.000084 7 H 0.000008 -0.017260 0.000607 -0.001988 8 C -0.007423 -0.014033 0.000635 0.000911 9 H -0.000247 0.000327 -0.000008 -0.000006 10 H 0.000525 -0.004357 0.000010 0.000142 11 C 0.398074 0.472586 -0.046435 -0.050087 12 H -0.024291 -0.050349 0.002178 -0.002303 13 H 0.458512 -0.046616 -0.002369 0.002174 14 C -0.046616 5.343814 0.398150 0.394506 15 H -0.002369 0.398150 0.458950 -0.024381 16 H 0.002174 0.394506 -0.024381 0.477457 Mulliken atomic charges: 1 1 C -0.246136 2 C -0.244244 3 H 0.220264 4 H 0.219878 5 C -0.416536 6 H 0.214346 7 H 0.230644 8 C -0.414608 9 H 0.213408 10 H 0.229017 11 C -0.436712 12 H 0.211299 13 H 0.223536 14 C -0.441661 15 H 0.224443 16 H 0.213060 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025872 2 C -0.024366 5 C 0.028454 8 C 0.027817 11 C -0.001877 14 C -0.004157 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 600.9587 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4780 Y= 0.0005 Z= 0.0705 Tot= 0.4832 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9578 YY= -35.7202 ZZ= -37.3950 XY= -0.3169 XZ= -3.4098 YZ= -0.1337 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2668 YY= 2.9708 ZZ= 1.2960 XY= -0.3169 XZ= -3.4098 YZ= -0.1337 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8911 YYY= -0.2240 ZZZ= 0.2994 XYY= -1.9662 XXY= 0.1571 XXZ= -2.3433 XZZ= -1.1435 YZZ= -0.0318 YYZ= -1.1303 XYZ= -0.0519 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.8524 YYYY= -302.0205 ZZZZ= -99.4171 XXXY= -1.5480 XXXZ= -21.4145 YYYX= -1.4665 YYYZ= -0.6530 ZZZX= -5.1224 ZZZY= -0.2212 XXYY= -120.7232 XXZZ= -81.1384 YYZZ= -69.7726 XXYZ= -0.2858 YYXZ= -5.8348 ZZXY= -0.0481 N-N= 2.272309974971D+02 E-N=-9.928322313340D+02 KE= 2.312793911223D+02 1|1|UNPC-CHWS-275|FOpt|RHF|3-21G|C6H10|AJG110|06-Mar-2013|0||# opt=(ca lcfc,modredundant,noeigen) hf/3-21g geom=connectivity||DA_TS_opt_try3_ frozen||0,1|C,-0.6709544718,0.645271635,0.1023815806|C,0.7393760062,0. 5997717001,0.0636265924|H,-1.1332856269,1.5348268725,0.4891110662|H,1. 2790832919,1.4560183994,0.4242278265|C,1.409402014,-0.5588133572,-0.15 16441378|H,2.4774086286,-0.5974587967,-0.0438773301|H,0.9867584583,-1. 345544031,-0.7402621294|C,-1.4274127567,-0.4638739835,-0.0783925622|H, -2.4874310894,-0.4349056417,0.0920262016|H,-1.0875605278,-1.2811689473 ,-0.6784228451|C,-0.6582322448,-1.7791309172,1.6108247603|H,-1.2351831 796,-2.5896557649,1.2086543854|H,-1.1692972836,-1.1500755532,2.3095536 872|C,0.6989597078,-1.805174148,1.5640919858|H,1.2778780601,-1.2041266 072,2.234224254|H,1.2125570639,-2.6449848692,1.1361211148||Version=EM6 4W-G09RevC.01|State=1-A|HF=-231.6043489|RMSD=3.855e-009|RMSF=3.556e-00 3|Dipole=0.0052815,-0.1726361,0.0794344|Quadrupole=2.2177981,0.3830321 ,-2.6008303,0.013909,-0.0462357,2.9171684|PG=C01 [X(C6H10)]||@ 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 06 16:51:39 2013.