Entering Link 1 = C:\G09W\l1.exe PID= 3884. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 18-Mar-2011 ****************************************** %mem=250MB %chk=\\icfs16.cc.ic.ac.uk\bw08\Desktop\REACT_Ci_DFTFinal.chk ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ----------------- react_Ci_DFTFinal ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.82133 0.61747 0.00198 H 2.63012 1.5176 -0.55295 H 3.78012 0.54711 0.47941 C 1.92965 -0.34664 0.08866 H 2.15688 -1.23436 0.65464 C 0.55819 -0.30893 -0.53928 H 0.45175 0.57468 -1.15745 H 0.42599 -1.17745 -1.17923 C -0.55819 -0.30867 0.5394 H -0.45176 0.57528 1.1571 H -0.42601 -1.17682 1.17983 C -1.95794 -0.34746 -0.10153 H -2.05799 -0.3119 -1.16625 C -3.06345 -0.42649 0.67833 H -3.86102 -1.09 0.41655 H -3.13898 0.17669 1.55888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.077 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0836 estimate D2E/DX2 ! ! R7 R(6,8) 1.0869 estimate D2E/DX2 ! ! R8 R(6,9) 1.5524 estimate D2E/DX2 ! ! R9 R(9,10) 1.0836 estimate D2E/DX2 ! ! R10 R(9,11) 1.0869 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3305 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8081 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8613 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6997 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.7579 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5348 estimate D2E/DX2 ! ! A7 A(4,6,7) 110.3082 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.6103 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3762 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.6831 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.003 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.7718 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.0016 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.7737 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3742 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.6825 estimate D2E/DX2 ! ! A17 A(10,9,12) 110.3082 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.6124 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9602 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -1.0104 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1933 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.1431 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 6.0335 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 124.4372 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -115.1447 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -174.9774 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -56.5738 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 63.8444 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 61.1529 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -55.9991 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -176.9121 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.7843 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -177.9363 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 61.1507 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -177.9367 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 64.9113 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -56.0017 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -3.6041 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 176.3959 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 117.571 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -62.429 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -124.0248 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 55.9752 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -136.498 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 43.502 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 43.502 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -136.498 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821330 0.617473 0.001983 2 1 0 2.630120 1.517595 -0.552948 3 1 0 3.780116 0.547106 0.479411 4 6 0 1.929648 -0.346639 0.088664 5 1 0 2.156880 -1.234357 0.654638 6 6 0 0.558188 -0.308934 -0.539275 7 1 0 0.451750 0.574681 -1.157452 8 1 0 0.425994 -1.177448 -1.179231 9 6 0 -0.558194 -0.308666 0.539400 10 1 0 -0.451757 0.575277 1.157100 11 1 0 -0.426006 -1.176823 1.179828 12 6 0 -1.957944 -0.347462 -0.101532 13 1 0 -2.057990 -0.311898 -1.166251 14 6 0 -3.063447 -0.426492 0.678330 15 1 0 -3.861020 -1.090003 0.416546 16 1 0 -3.138985 0.176691 1.558877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074583 0.000000 3 H 1.073387 1.824857 0.000000 4 C 1.316101 2.092294 2.091816 0.000000 5 H 2.072855 3.042279 2.416446 1.077035 0.000000 6 C 2.504596 2.762118 3.485878 1.508851 2.199466 7 H 2.638376 2.449451 3.709191 2.141452 3.076322 8 H 3.217863 3.537465 4.120111 2.135129 2.522356 9 C 3.545100 3.833249 4.422316 2.528629 2.870855 10 H 3.471192 3.648314 4.285884 2.768136 3.214379 11 H 3.892558 4.427449 4.599345 2.725610 2.636368 12 C 4.876810 4.973183 5.836359 3.892242 4.276699 13 H 5.102574 5.069671 6.126139 4.180583 4.683129 14 C 6.014807 6.141028 6.915332 5.028427 5.282520 15 H 6.909496 7.062179 7.814796 5.847386 6.024337 16 H 6.176047 6.288116 7.012589 5.303437 5.554718 6 7 8 9 10 6 C 0.000000 7 H 1.083627 0.000000 8 H 1.086893 1.752454 0.000000 9 C 1.552369 2.163237 2.162661 0.000000 10 H 2.163217 2.484648 3.049743 1.083622 0.000000 11 H 2.162680 3.049770 2.508199 1.086885 1.752437 12 C 2.554217 2.787820 2.744717 1.540000 2.168917 13 H 2.690259 2.661747 2.630499 2.271265 2.960578 14 C 3.822646 4.090116 4.023763 2.511867 2.837902 15 H 4.588361 4.883505 4.575220 3.396209 3.865831 16 H 4.278687 4.519980 4.694678 2.816982 2.746177 11 12 13 14 15 11 H 0.000000 12 C 2.162535 0.000000 13 H 2.985893 1.070000 0.000000 14 C 2.787578 1.355200 2.103938 0.000000 15 H 3.519866 2.107479 2.522223 1.070000 0.000000 16 H 3.055476 2.103938 2.972136 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 -2.944138 -0.189916 -0.409896 2 1 0 -2.920529 0.287240 -1.372442 3 1 0 -3.838651 -0.732166 -0.169126 4 6 0 -1.932700 -0.110952 0.428484 5 1 0 -1.992461 -0.603119 1.384624 6 6 0 -0.640147 0.616330 0.150994 7 1 0 -0.703920 1.151172 -0.789285 8 1 0 -0.457169 1.346923 0.934632 9 6 0 0.560638 -0.365835 0.093426 10 1 0 0.399106 -1.073836 -0.710863 11 1 0 0.599034 -0.926298 1.023869 12 6 0 1.889698 0.384080 -0.113520 13 1 0 1.887031 1.444712 -0.254774 14 6 0 3.062636 -0.294718 -0.117341 15 1 0 3.911089 0.092994 0.406785 16 1 0 3.140547 -1.221558 -0.646300 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8666166 1.3194144 1.2959945 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2781622052 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4908255. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.515625829 A.U. after 14 cycles Convg = 0.3771D-08 -V/T = 2.0048 ********************************************************************** 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 -- -10.18517 -10.18117 -10.17990 -10.17821 -10.16690 Alpha occ. eigenvalues -- -10.16582 -0.81125 -0.77203 -0.71462 -0.62946 Alpha occ. eigenvalues -- -0.56394 -0.55093 -0.47714 -0.45073 -0.44583 Alpha occ. eigenvalues -- -0.42164 -0.40596 -0.37078 -0.36352 -0.34608 Alpha occ. eigenvalues -- -0.33211 -0.25652 -0.21475 Alpha virt. eigenvalues -- -0.01719 0.02885 0.11149 0.12713 0.13419 Alpha virt. eigenvalues -- 0.14217 0.14990 0.17148 0.18555 0.19527 Alpha virt. eigenvalues -- 0.19906 0.21350 0.24992 0.27947 0.30724 Alpha virt. eigenvalues -- 0.35120 0.38164 0.51130 0.54016 0.54568 Alpha virt. eigenvalues -- 0.56690 0.58843 0.59677 0.62658 0.64359 Alpha virt. eigenvalues -- 0.65266 0.68665 0.69668 0.71126 0.72763 Alpha virt. eigenvalues -- 0.76499 0.78002 0.84247 0.86851 0.88349 Alpha virt. eigenvalues -- 0.92097 0.93510 0.94528 0.96672 0.98750 Alpha virt. eigenvalues -- 0.99201 0.99668 1.00798 1.06096 1.11060 Alpha virt. eigenvalues -- 1.18354 1.19682 1.22131 1.28664 1.40369 Alpha virt. eigenvalues -- 1.65999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983277 0.377108 0.367789 0.660451 -0.046915 -0.038909 2 H 0.377108 0.586319 -0.042936 -0.040677 0.006135 -0.012824 3 H 0.367789 -0.042936 0.584280 -0.026950 -0.008382 0.005227 4 C 0.660451 -0.040677 -0.026950 4.850329 0.372089 0.350644 5 H -0.046915 0.006135 -0.008382 0.372089 0.611004 -0.053964 6 C -0.038909 -0.012824 0.005227 0.350644 -0.053964 5.119705 7 H -0.005161 0.006233 0.000120 -0.044462 0.005123 0.376712 8 H 0.001499 0.000226 -0.000243 -0.038456 -0.002620 0.373997 9 C -0.001655 0.000221 -0.000117 -0.047746 -0.002025 0.299123 10 H 0.001660 0.000116 -0.000066 0.000323 -0.000300 -0.033325 11 H 0.000155 0.000022 0.000012 -0.000905 0.004136 -0.052314 12 C -0.000024 -0.000007 0.000002 0.004492 0.000022 -0.027137 13 H -0.000009 0.000001 0.000000 0.000317 0.000007 -0.002338 14 C 0.000000 0.000000 0.000000 -0.000239 0.000000 0.004498 15 H 0.000000 0.000000 0.000000 0.000003 0.000000 -0.000200 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000301 7 8 9 10 11 12 1 C -0.005161 0.001499 -0.001655 0.001660 0.000155 -0.000024 2 H 0.006233 0.000226 0.000221 0.000116 0.000022 -0.000007 3 H 0.000120 -0.000243 -0.000117 -0.000066 0.000012 0.000002 4 C -0.044462 -0.038456 -0.047746 0.000323 -0.000905 0.004492 5 H 0.005123 -0.002620 -0.002025 -0.000300 0.004136 0.000022 6 C 0.376712 0.373997 0.299123 -0.033325 -0.052314 -0.027137 7 H 0.605541 -0.038518 -0.038610 -0.005967 0.005496 -0.001376 8 H -0.038518 0.612217 -0.050697 0.006143 -0.005000 -0.000662 9 C -0.038610 -0.050697 5.154984 0.356156 0.394734 0.323904 10 H -0.005967 0.006143 0.356156 0.598883 -0.036832 -0.044201 11 H 0.005496 -0.005000 0.394734 -0.036832 0.588062 -0.037976 12 C -0.001376 -0.000662 0.323904 -0.044201 -0.037976 4.978480 13 H 0.001313 0.002678 -0.055713 0.004325 0.002220 0.379295 14 C 0.000064 0.000446 -0.056583 0.003367 -0.013081 0.588459 15 H 0.000000 -0.000006 0.005210 -0.000158 0.000104 -0.032121 16 H -0.000007 0.000013 -0.009287 0.003683 -0.000032 -0.050411 13 14 15 16 1 C -0.000009 0.000000 0.000000 0.000000 2 H 0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000317 -0.000239 0.000003 0.000000 5 H 0.000007 0.000000 0.000000 0.000000 6 C -0.002338 0.004498 -0.000200 0.000301 7 H 0.001313 0.000064 0.000000 -0.000007 8 H 0.002678 0.000446 -0.000006 0.000013 9 C -0.055713 -0.056583 0.005210 -0.009287 10 H 0.004325 0.003367 -0.000158 0.003683 11 H 0.002220 -0.013081 0.000104 -0.000032 12 C 0.379295 0.588459 -0.032121 -0.050411 13 H 0.592537 -0.052848 -0.005743 0.006198 14 C -0.052848 5.096400 0.364402 0.377505 15 H -0.005743 0.364402 0.580334 -0.041302 16 H 0.006198 0.377505 -0.041302 0.584770 Mulliken atomic charges: 1 1 C -0.299267 2 H 0.120063 3 H 0.121265 4 C -0.039212 5 H 0.115690 6 C -0.309195 7 H 0.133499 8 H 0.138982 9 C -0.271899 10 H 0.146194 11 H 0.151199 12 C -0.080739 13 H 0.127761 14 C -0.312391 15 H 0.129479 16 H 0.128568 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057938 4 C 0.076478 6 C -0.036713 9 C 0.025495 12 C 0.047022 14 C -0.054344 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 936.2617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0427 Y= 0.0237 Z= 0.1554 Tot= 0.1629 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3832 YY= -38.1511 ZZ= -37.9715 XY= 0.6725 XZ= 0.5801 YZ= -0.4459 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8812 YY= 0.3508 ZZ= 0.5304 XY= 0.6725 XZ= 0.5801 YZ= -0.4459 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3110 YYY= 1.3454 ZZZ= 0.8039 XYY= 2.9608 XXY= -4.7440 XXZ= 1.2141 XZZ= -3.5900 YZZ= -0.4339 YYZ= -0.5938 XYZ= 3.6389 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1081.2167 YYYY= -107.6579 ZZZZ= -83.3940 XXXY= 15.8502 XXXZ= 20.1700 YYYX= 1.0143 YYYZ= -0.0679 ZZZX= 2.0578 ZZZY= -1.5625 XXYY= -202.9913 XXZZ= -199.9834 YYZZ= -30.6381 XXYZ= 0.6324 YYXZ= -3.6653 ZZXY= -2.0106 N-N= 2.112781622052D+02 E-N=-9.654787217961D+02 KE= 2.333838155276D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013392480 0.012240126 -0.000348481 2 1 -0.001223278 0.008028884 -0.004892713 3 1 0.008495078 0.000158260 0.003970785 4 6 -0.020253774 -0.010597107 -0.005930811 5 1 0.001815744 -0.008477258 0.005380924 6 6 0.003224470 0.000226425 0.015574183 7 1 0.000034286 0.007183457 -0.006006937 8 1 -0.002164150 -0.006505708 -0.005499932 9 6 -0.006786937 0.019034839 -0.027679115 10 1 0.003404846 0.007889828 0.008971643 11 1 -0.003100727 -0.004612699 0.003614360 12 6 0.005733363 -0.000729939 0.031504676 13 1 0.004963522 -0.025864479 -0.016639885 14 6 0.011369744 0.003109999 -0.016541580 15 1 -0.024707759 0.013501707 -0.012757415 16 1 0.005803093 -0.014586334 0.027280298 ------------------------------------------------------------------- Cartesian Forces: Max 0.031504676 RMS 0.012344786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029048752 RMS 0.008567903 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00237 0.00649 0.01215 0.01716 Eigenvalues --- 0.02681 0.02681 0.03199 0.03199 0.04084 Eigenvalues --- 0.04202 0.05364 0.05446 0.08966 0.09099 Eigenvalues --- 0.12624 0.12679 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21955 0.21957 Eigenvalues --- 0.22000 0.22000 0.27451 0.28519 0.31466 Eigenvalues --- 0.35174 0.35175 0.35560 0.35560 0.36355 Eigenvalues --- 0.36657 0.36805 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.62913 RFO step: Lambda=-4.11187844D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06354758 RMS(Int)= 0.03833369 Iteration 2 RMS(Cart)= 0.04673425 RMS(Int)= 0.00317999 Iteration 3 RMS(Cart)= 0.00332379 RMS(Int)= 0.00009611 Iteration 4 RMS(Cart)= 0.00001317 RMS(Int)= 0.00009532 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00947 0.00000 0.02323 0.02323 2.05390 R2 2.02841 0.00934 0.00000 0.02283 0.02283 2.05124 R3 2.48707 0.02905 0.00000 0.04334 0.04334 2.53041 R4 2.03530 0.01020 0.00000 0.02520 0.02520 2.06050 R5 2.85132 0.00123 0.00000 0.00346 0.00346 2.85477 R6 2.04776 0.00928 0.00000 0.02339 0.02339 2.07115 R7 2.05393 0.00870 0.00000 0.02215 0.02215 2.07608 R8 2.93355 0.00083 0.00000 0.00262 0.00262 2.93617 R9 2.04775 0.01189 0.00000 0.02996 0.02996 2.07771 R10 2.05391 0.00544 0.00000 0.01384 0.01384 2.06775 R11 2.91018 -0.00760 0.00000 -0.02330 -0.02330 2.88688 R12 2.02201 0.01523 0.00000 0.03685 0.03685 2.05886 R13 2.56096 0.00487 0.00000 0.00839 0.00839 2.56934 R14 2.02201 0.01317 0.00000 0.03185 0.03185 2.05385 R15 2.02201 0.01382 0.00000 0.03342 0.03342 2.05543 A1 2.03035 -0.00085 0.00000 -0.00420 -0.00420 2.02615 A2 2.12595 0.00007 0.00000 0.00034 0.00034 2.12629 A3 2.12688 0.00078 0.00000 0.00386 0.00386 2.13074 A4 2.08915 -0.00073 0.00000 -0.00242 -0.00242 2.08673 A5 2.17744 0.00213 0.00000 0.00816 0.00816 2.18559 A6 2.01646 -0.00140 0.00000 -0.00573 -0.00573 2.01073 A7 1.92524 -0.00189 0.00000 -0.00732 -0.00740 1.91784 A8 1.91306 -0.00029 0.00000 0.00075 0.00078 1.91384 A9 1.94388 0.00385 0.00000 0.01632 0.01631 1.96019 A10 1.87943 0.00009 0.00000 -0.00495 -0.00496 1.87446 A11 1.90246 0.00019 0.00000 0.00461 0.00461 1.90707 A12 1.89843 -0.00207 0.00000 -0.01017 -0.01017 1.88825 A13 1.90244 -0.00274 0.00000 -0.00741 -0.00767 1.89477 A14 1.89846 0.00195 0.00000 0.01225 0.01243 1.91088 A15 1.94385 0.00469 0.00000 0.02055 0.02046 1.96430 A16 1.87941 -0.00032 0.00000 -0.00992 -0.00985 1.86956 A17 1.92524 0.00151 0.00000 0.01669 0.01659 1.94183 A18 1.91310 -0.00523 0.00000 -0.03309 -0.03308 1.88002 A19 2.09241 -0.01185 0.00000 -0.05140 -0.05149 2.04093 A20 2.09836 0.01314 0.00000 0.05033 0.05025 2.14860 A21 2.09241 -0.00129 0.00000 0.00107 0.00098 2.09339 A22 2.09836 0.00459 0.00000 0.02283 0.02282 2.12118 A23 2.09241 0.00345 0.00000 0.01717 0.01716 2.10957 A24 2.09241 -0.00804 0.00000 -0.04000 -0.04000 2.05241 D1 -3.14090 -0.00012 0.00000 -0.00164 -0.00164 3.14065 D2 -0.01763 -0.00012 0.00000 -0.00162 -0.00162 -0.01926 D3 0.00337 -0.00010 0.00000 -0.00141 -0.00141 0.00196 D4 3.12664 -0.00010 0.00000 -0.00139 -0.00139 3.12525 D5 0.10530 0.00077 0.00000 0.00422 0.00419 0.10950 D6 2.17184 -0.00045 0.00000 -0.00583 -0.00584 2.16600 D7 -2.00965 -0.00076 0.00000 -0.00756 -0.00753 -2.01719 D8 -3.05393 0.00077 0.00000 0.00426 0.00424 -3.04970 D9 -0.98740 -0.00044 0.00000 -0.00578 -0.00579 -0.99319 D10 1.11429 -0.00075 0.00000 -0.00752 -0.00749 1.10680 D11 1.06732 -0.00134 0.00000 -0.01026 -0.01022 1.05710 D12 -0.97737 -0.00052 0.00000 -0.00113 -0.00105 -0.97842 D13 -3.08770 0.00174 0.00000 0.01903 0.01902 -3.06868 D14 -1.06089 -0.00160 0.00000 -0.01480 -0.01482 -1.07571 D15 -3.10557 -0.00078 0.00000 -0.00567 -0.00565 -3.11123 D16 1.06728 0.00149 0.00000 0.01449 0.01441 1.08170 D17 -3.10558 -0.00064 0.00000 -0.00575 -0.00576 -3.11134 D18 1.13292 0.00018 0.00000 0.00338 0.00341 1.13633 D19 -0.97741 0.00245 0.00000 0.02354 0.02348 -0.95393 D20 -0.06290 0.00043 0.00000 -0.00030 -0.00036 -0.06327 D21 3.07869 0.00176 0.00000 0.02465 0.02429 3.10298 D22 2.05200 0.00113 0.00000 0.01546 0.01574 2.06774 D23 -1.08959 0.00246 0.00000 0.04040 0.04039 -1.04920 D24 -2.16464 -0.00156 0.00000 -0.00691 -0.00669 -2.17133 D25 0.97695 -0.00023 0.00000 0.01804 0.01797 0.99492 D26 -2.38234 -0.02448 0.00000 -0.36301 -0.36322 -2.74556 D27 0.75925 -0.02494 0.00000 -0.36989 -0.37010 0.38915 D28 0.75925 -0.02315 0.00000 -0.33806 -0.33785 0.42140 D29 -2.38234 -0.02362 0.00000 -0.34494 -0.34473 -2.72707 Item Value Threshold Converged? Maximum Force 0.029049 0.000450 NO RMS Force 0.008568 0.000300 NO Maximum Displacement 0.462591 0.001800 NO RMS Displacement 0.104355 0.001200 NO Predicted change in Energy=-3.138600D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852533 0.639876 -0.023111 2 1 0 2.661475 1.537106 -0.606013 3 1 0 3.824526 0.580094 0.456370 4 6 0 1.941428 -0.334592 0.092285 5 1 0 2.172532 -1.219562 0.685855 6 6 0 0.563255 -0.316606 -0.526161 7 1 0 0.457524 0.559880 -1.175638 8 1 0 0.427993 -1.208425 -1.153307 9 6 0 -0.563250 -0.300727 0.543835 10 1 0 -0.452178 0.606083 1.155559 11 1 0 -0.442740 -1.157694 1.213443 12 6 0 -1.958279 -0.385308 -0.073029 13 1 0 -2.017767 -0.384361 -1.160903 14 6 0 -3.096747 -0.431541 0.668837 15 1 0 -4.019050 -0.845211 0.269485 16 1 0 -3.112571 -0.058909 1.690580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086876 0.000000 3 H 1.085470 1.843154 0.000000 4 C 1.339036 2.123521 2.124916 0.000000 5 H 2.102985 3.083376 2.453673 1.090371 0.000000 6 C 2.531543 2.800920 3.522119 1.510681 2.207733 7 H 2.659096 2.477266 3.741733 2.147017 3.093999 8 H 3.251455 3.581329 4.162487 2.146059 2.534967 9 C 3.587999 3.885696 4.476167 2.545281 2.889452 10 H 3.508777 3.696589 4.333559 2.782942 3.231517 11 H 3.952107 4.495389 4.669328 2.760208 2.668674 12 C 4.919086 5.032084 5.886688 3.903538 4.281995 13 H 5.105238 5.088736 6.138251 4.153092 4.654748 14 C 6.084461 6.217551 6.998041 5.071984 5.327905 15 H 7.036317 7.146422 7.974215 5.984933 6.216847 16 H 6.245599 6.415700 7.074950 5.307867 5.503535 6 7 8 9 10 6 C 0.000000 7 H 1.096005 0.000000 8 H 1.098613 1.768693 0.000000 9 C 1.553757 2.176974 2.164895 0.000000 10 H 2.170401 2.502833 3.065616 1.099476 0.000000 11 H 2.178458 3.077051 2.522351 1.094207 1.764752 12 C 2.562846 2.818728 2.745690 1.527672 2.181886 13 H 2.658790 2.649315 2.580868 2.242486 2.966150 14 C 3.851863 4.125269 4.043211 2.539950 2.882241 15 H 4.680812 4.909417 4.683210 3.509171 3.951450 16 H 4.300238 4.619923 4.684514 2.805804 2.793950 11 12 13 14 15 11 H 0.000000 12 C 2.132709 0.000000 13 H 2.952333 1.089499 0.000000 14 C 2.804933 1.359638 2.124705 0.000000 15 H 3.711966 2.139066 2.502704 1.086852 0.000000 16 H 2.926258 2.132896 3.071721 1.087687 1.859969 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981025 -0.163323 -0.421279 2 1 0 -2.964942 0.363417 -1.371851 3 1 0 -3.887809 -0.716306 -0.197231 4 6 0 -1.942685 -0.127669 0.423467 5 1 0 -1.998913 -0.669286 1.368135 6 6 0 -0.642458 0.600477 0.175735 7 1 0 -0.714042 1.187824 -0.746830 8 1 0 -0.449760 1.302856 0.998219 9 6 0 0.566727 -0.369846 0.073237 10 1 0 0.394491 -1.056026 -0.768393 11 1 0 0.623026 -0.979915 0.979844 12 6 0 1.897254 0.365952 -0.075349 13 1 0 1.854649 1.451748 -0.154347 14 6 0 3.095910 -0.272611 -0.139180 15 1 0 4.023509 0.232690 0.116709 16 1 0 3.157452 -1.314883 -0.444048 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0797782 1.2948131 1.2715638 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.7876433471 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4908255. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.545389937 A.U. after 13 cycles Convg = 0.3641D-08 -V/T = 2.0062 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 -0.000569165 -0.001339678 0.000289618 2 1 -0.000442417 0.000410699 -0.000416036 3 1 0.000311832 -0.000330914 0.000220127 4 6 -0.001457707 0.001224011 -0.001738477 5 1 0.000746177 -0.000322896 0.000781143 6 6 0.000741201 0.000615692 0.005679797 7 1 -0.000235791 0.000630884 -0.001232409 8 1 -0.000159397 -0.000611130 -0.001474624 9 6 -0.003276943 0.010726397 -0.009732823 10 1 -0.000008899 -0.000466809 0.001478310 11 1 0.001715246 -0.000924822 0.002066585 12 6 -0.011761997 0.003542190 0.017194425 13 1 0.000721794 -0.014897003 -0.000935862 14 6 0.015933548 0.001856475 -0.014092958 15 1 -0.004059570 0.013383298 -0.003378573 16 1 0.001802087 -0.013496393 0.005291758 ------------------------------------------------------------------- Cartesian Forces: Max 0.017194425 RMS 0.006167528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018157922 RMS 0.003944596 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.98D-02 DEPred=-3.14D-02 R= 9.48D-01 SS= 1.41D+00 RLast= 7.26D-01 DXNew= 5.0454D-01 2.1770D+00 Trust test= 9.48D-01 RLast= 7.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00649 0.01250 0.01718 Eigenvalues --- 0.02682 0.03012 0.03199 0.03201 0.04000 Eigenvalues --- 0.04098 0.05306 0.05423 0.09210 0.09248 Eigenvalues --- 0.12783 0.12892 0.15848 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16080 0.21389 0.21963 Eigenvalues --- 0.21984 0.22023 0.27477 0.28350 0.31485 Eigenvalues --- 0.34879 0.35184 0.35488 0.35577 0.36297 Eigenvalues --- 0.36620 0.36789 0.37137 0.37230 0.37286 Eigenvalues --- 0.55816 0.64046 RFO step: Lambda=-8.18271702D-03 EMin= 2.30019429D-03 Quartic linear search produced a step of 0.83338. Iteration 1 RMS(Cart)= 0.06238468 RMS(Int)= 0.05128260 Iteration 2 RMS(Cart)= 0.05761180 RMS(Int)= 0.00565258 Iteration 3 RMS(Cart)= 0.00593035 RMS(Int)= 0.00010868 Iteration 4 RMS(Cart)= 0.00005069 RMS(Int)= 0.00009806 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05390 0.00064 0.01936 -0.01665 0.00271 2.05661 R2 2.05124 0.00040 0.01903 -0.01748 0.00155 2.05279 R3 2.53041 -0.00140 0.03612 -0.03946 -0.00334 2.52707 R4 2.06050 0.00085 0.02100 -0.01732 0.00368 2.06418 R5 2.85477 -0.00163 0.00288 -0.01199 -0.00911 2.84567 R6 2.07115 0.00126 0.01949 -0.01372 0.00578 2.07693 R7 2.07608 0.00136 0.01846 -0.01212 0.00634 2.08242 R8 2.93617 -0.00223 0.00219 -0.01634 -0.01415 2.92202 R9 2.07771 0.00044 0.02497 -0.02332 0.00165 2.07936 R10 2.06775 0.00218 0.01153 -0.00099 0.01054 2.07830 R11 2.88688 -0.00352 -0.01942 -0.00119 -0.02061 2.86628 R12 2.05886 0.00088 0.03071 -0.02706 0.00364 2.06250 R13 2.56934 -0.01816 0.00699 -0.06601 -0.05903 2.51032 R14 2.05385 -0.00041 0.02654 -0.02887 -0.00233 2.05153 R15 2.05543 0.00032 0.02786 -0.02680 0.00105 2.05648 A1 2.02615 0.00045 -0.00350 0.00870 0.00519 2.03134 A2 2.12629 -0.00028 0.00029 -0.00329 -0.00301 2.12329 A3 2.13074 -0.00017 0.00322 -0.00541 -0.00219 2.12855 A4 2.08673 -0.00069 -0.00202 -0.00529 -0.00731 2.07942 A5 2.18559 -0.00010 0.00680 -0.00801 -0.00121 2.18438 A6 2.01073 0.00078 -0.00478 0.01334 0.00856 2.01929 A7 1.91784 -0.00012 -0.00616 0.00757 0.00132 1.91916 A8 1.91384 -0.00021 0.00065 -0.00223 -0.00157 1.91227 A9 1.96019 0.00070 0.01359 -0.00682 0.00673 1.96692 A10 1.87446 -0.00037 -0.00413 -0.00602 -0.01016 1.86430 A11 1.90707 -0.00002 0.00384 -0.00304 0.00078 1.90785 A12 1.88825 -0.00003 -0.00848 0.01055 0.00206 1.89031 A13 1.89477 0.00033 -0.00639 0.00510 -0.00154 1.89323 A14 1.91088 -0.00062 0.01036 -0.01626 -0.00595 1.90493 A15 1.96430 0.00015 0.01705 -0.01332 0.00360 1.96790 A16 1.86956 -0.00076 -0.00821 -0.00954 -0.01770 1.85187 A17 1.94183 -0.00019 0.01382 -0.02065 -0.00686 1.93497 A18 1.88002 0.00103 -0.02757 0.05470 0.02714 1.90715 A19 2.04093 -0.00273 -0.04291 0.02537 -0.01783 2.02310 A20 2.14860 0.00510 0.04187 -0.00472 0.03687 2.18547 A21 2.09339 -0.00236 0.00081 -0.01939 -0.01886 2.07453 A22 2.12118 0.00077 0.01902 -0.01305 0.00596 2.12714 A23 2.10957 0.00162 0.01430 0.00117 0.01545 2.12503 A24 2.05241 -0.00239 -0.03334 0.01187 -0.02148 2.03093 D1 3.14065 -0.00001 -0.00137 0.00143 0.00006 3.14071 D2 -0.01926 0.00004 -0.00135 0.00418 0.00282 -0.01643 D3 0.00196 0.00005 -0.00118 0.00383 0.00266 0.00462 D4 3.12525 0.00010 -0.00116 0.00658 0.00542 3.13067 D5 0.10950 0.00018 0.00350 -0.01008 -0.00661 0.10289 D6 2.16600 -0.00046 -0.00486 -0.01425 -0.01913 2.14688 D7 -2.01719 -0.00018 -0.00628 -0.00691 -0.01317 -2.03036 D8 -3.04970 0.00022 0.00353 -0.00760 -0.00408 -3.05378 D9 -0.99319 -0.00043 -0.00483 -0.01177 -0.01660 -1.00979 D10 1.10680 -0.00015 -0.00624 -0.00443 -0.01065 1.09616 D11 1.05710 -0.00030 -0.00851 0.00389 -0.00457 1.05254 D12 -0.97842 0.00077 -0.00087 0.02142 0.02058 -0.95783 D13 -3.06868 -0.00020 0.01585 -0.02786 -0.01201 -3.08069 D14 -1.07571 -0.00061 -0.01235 0.00099 -0.01137 -1.08707 D15 -3.11123 0.00046 -0.00471 0.01852 0.01378 -3.09745 D16 1.08170 -0.00051 0.01201 -0.03077 -0.01881 1.06289 D17 -3.11134 -0.00015 -0.00480 0.00394 -0.00083 -3.11217 D18 1.13633 0.00092 0.00284 0.02148 0.02431 1.16064 D19 -0.95393 -0.00005 0.01957 -0.02781 -0.00828 -0.96221 D20 -0.06327 0.00030 -0.00030 0.05286 0.05259 -0.01068 D21 3.10298 0.00018 0.02025 -0.00605 0.01397 3.11695 D22 2.06774 0.00070 0.01312 0.03475 0.04814 2.11588 D23 -1.04920 0.00058 0.03366 -0.02416 0.00952 -1.03968 D24 -2.17133 0.00029 -0.00557 0.04455 0.03906 -2.13227 D25 0.99492 0.00017 0.01498 -0.01437 0.00044 0.99536 D26 -2.74556 -0.01246 -0.30270 -0.08228 -0.38517 -3.13072 D27 0.38915 -0.01270 -0.30843 -0.08415 -0.39277 -0.00361 D28 0.42140 -0.01258 -0.28156 -0.14351 -0.42488 -0.00347 D29 -2.72707 -0.01282 -0.28729 -0.14537 -0.43248 3.12364 Item Value Threshold Converged? Maximum Force 0.018158 0.000450 NO RMS Force 0.003945 0.000300 NO Maximum Displacement 0.655897 0.001800 NO RMS Displacement 0.118029 0.001200 NO Predicted change in Energy=-1.188274D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.840590 0.652021 -0.051896 2 1 0 2.636215 1.528797 -0.663381 3 1 0 3.818412 0.609346 0.419350 4 6 0 1.936804 -0.321238 0.103737 5 1 0 2.185621 -1.183632 0.726252 6 6 0 0.558782 -0.330039 -0.503388 7 1 0 0.440799 0.529081 -1.178615 8 1 0 0.431292 -1.237005 -1.116162 9 6 0 -0.562365 -0.301533 0.561110 10 1 0 -0.455793 0.618509 1.155191 11 1 0 -0.415398 -1.136077 1.262157 12 6 0 -1.949492 -0.395443 -0.045227 13 1 0 -1.990805 -0.459638 -1.133982 14 6 0 -3.085984 -0.419675 0.642125 15 1 0 -4.051197 -0.498125 0.151431 16 1 0 -3.098797 -0.375247 1.729387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088309 0.000000 3 H 1.086291 1.848049 0.000000 4 C 1.337268 2.121385 2.122746 0.000000 5 H 2.098600 3.080809 2.444374 1.092317 0.000000 6 C 2.524864 2.792239 3.515548 1.505863 2.210710 7 H 2.653980 2.466728 3.737406 2.146043 3.099404 8 H 3.241265 3.565999 4.152034 2.143209 2.544603 9 C 3.586802 3.883349 4.476718 2.540753 2.890813 10 H 3.510602 3.700856 4.337093 2.777265 3.226262 11 H 3.940240 4.485709 4.656391 2.745679 2.656079 12 C 4.903276 5.011339 5.873172 3.889857 4.279670 13 H 5.074355 5.058128 6.107583 4.120342 4.628949 14 C 6.062547 6.184209 6.984210 5.052518 5.327337 15 H 6.990058 7.035183 7.951668 5.990803 6.300653 16 H 6.285266 6.499313 7.108685 5.291779 5.439194 6 7 8 9 10 6 C 0.000000 7 H 1.099063 0.000000 8 H 1.101967 1.767216 0.000000 9 C 1.546266 2.173224 2.162338 0.000000 10 H 2.163328 2.501705 3.064130 1.100348 0.000000 11 H 2.171606 3.076231 2.526553 1.099787 1.758307 12 C 2.550612 2.802285 2.742856 1.516768 2.168004 13 H 2.629608 2.625311 2.543850 2.222336 2.959558 14 C 3.821590 4.080861 4.016320 2.527681 2.873842 15 H 4.659286 4.796061 4.716508 3.518300 3.896324 16 H 4.285465 4.669371 4.615334 2.793526 2.881444 11 12 13 14 15 11 H 0.000000 12 C 2.147379 0.000000 13 H 2.946347 1.091428 0.000000 14 C 2.833672 1.328403 2.087000 0.000000 15 H 3.854832 2.113382 2.428782 1.085621 0.000000 16 H 2.828037 2.114371 3.071425 1.088245 1.847190 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973757 -0.088317 -0.445640 2 1 0 -2.945317 0.563189 -1.316931 3 1 0 -3.888848 -0.654096 -0.295534 4 6 0 -1.938645 -0.180259 0.396010 5 1 0 -2.011806 -0.846715 1.258357 6 6 0 -0.634570 0.558562 0.250558 7 1 0 -0.695021 1.264548 -0.589602 8 1 0 -0.446266 1.156721 1.156693 9 6 0 0.567741 -0.389797 0.036079 10 1 0 0.396596 -0.966965 -0.884983 11 1 0 0.598760 -1.123662 0.854621 12 6 0 1.892126 0.346886 -0.026247 13 1 0 1.839354 1.432371 0.074506 14 6 0 3.081210 -0.226164 -0.175737 15 1 0 3.998053 0.354528 -0.203437 16 1 0 3.189868 -1.305382 -0.263830 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3811816 1.3026780 1.2807164 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.6624977579 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4908255. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556416382 A.U. after 12 cycles Convg = 0.9630D-08 -V/T = 2.0059 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 0.001009011 0.000828490 -0.000366931 2 1 0.000169681 -0.000221382 0.000271882 3 1 -0.000167096 0.000194199 -0.000170072 4 6 0.000175460 -0.000696618 0.000264201 5 1 -0.000406004 0.000302184 -0.000111847 6 6 0.000191153 -0.000491605 -0.000464048 7 1 0.000181826 -0.000375176 0.000146244 8 1 0.000012599 0.000423233 -0.000128496 9 6 0.000349793 -0.000223634 -0.000044395 10 1 -0.001194706 -0.000685820 -0.000337518 11 1 0.000725635 0.000082697 0.000610237 12 6 0.008557564 0.000355300 -0.005919725 13 1 0.000419099 0.000687290 -0.000093454 14 6 -0.008845586 -0.000912763 0.006029076 15 1 -0.000356831 0.000221548 0.000304893 16 1 -0.000821597 0.000512058 0.000009953 ------------------------------------------------------------------- Cartesian Forces: Max 0.008845586 RMS 0.002201364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011859633 RMS 0.001509500 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.10D-02 DEPred=-1.19D-02 R= 9.28D-01 SS= 1.41D+00 RLast= 8.30D-01 DXNew= 8.4853D-01 2.4896D+00 Trust test= 9.28D-01 RLast= 8.30D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00649 0.01263 0.01708 Eigenvalues --- 0.02671 0.03132 0.03199 0.03202 0.03972 Eigenvalues --- 0.04036 0.05291 0.05397 0.09252 0.09330 Eigenvalues --- 0.12838 0.12950 0.15813 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16081 0.21348 0.21939 Eigenvalues --- 0.21970 0.22020 0.27502 0.28373 0.31493 Eigenvalues --- 0.34893 0.35184 0.35501 0.35580 0.36305 Eigenvalues --- 0.36625 0.36791 0.37140 0.37230 0.37287 Eigenvalues --- 0.57600 0.64569 RFO step: Lambda=-3.42681609D-04 EMin= 2.30017445D-03 Quartic linear search produced a step of -0.03626. Iteration 1 RMS(Cart)= 0.01774993 RMS(Int)= 0.00015690 Iteration 2 RMS(Cart)= 0.00021561 RMS(Int)= 0.00002374 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05661 -0.00036 -0.00010 -0.00120 -0.00129 2.05531 R2 2.05279 -0.00023 -0.00006 -0.00090 -0.00096 2.05184 R3 2.52707 0.00130 0.00012 0.00111 0.00123 2.52830 R4 2.06418 -0.00039 -0.00013 -0.00126 -0.00140 2.06279 R5 2.84567 0.00067 0.00033 0.00152 0.00185 2.84752 R6 2.07693 -0.00040 -0.00021 -0.00118 -0.00138 2.07554 R7 2.08242 -0.00028 -0.00023 -0.00079 -0.00102 2.08140 R8 2.92202 0.00123 0.00051 0.00350 0.00402 2.92604 R9 2.07936 -0.00087 -0.00006 -0.00276 -0.00282 2.07653 R10 2.07830 0.00042 -0.00038 0.00149 0.00110 2.07940 R11 2.86628 0.00078 0.00075 0.00191 0.00266 2.86893 R12 2.06250 0.00004 -0.00013 -0.00032 -0.00045 2.06205 R13 2.51032 0.01186 0.00214 0.01792 0.02006 2.53038 R14 2.05153 0.00016 0.00008 -0.00022 -0.00014 2.05139 R15 2.05648 0.00004 -0.00004 -0.00040 -0.00043 2.05605 A1 2.03134 -0.00023 -0.00019 -0.00101 -0.00120 2.03014 A2 2.12329 0.00004 0.00011 0.00009 0.00020 2.12348 A3 2.12855 0.00019 0.00008 0.00093 0.00101 2.12955 A4 2.07942 0.00015 0.00026 0.00077 0.00103 2.08046 A5 2.18438 0.00025 0.00004 0.00089 0.00094 2.18532 A6 2.01929 -0.00040 -0.00031 -0.00166 -0.00197 2.01732 A7 1.91916 -0.00035 -0.00005 -0.00217 -0.00222 1.91695 A8 1.91227 -0.00005 0.00006 0.00067 0.00072 1.91299 A9 1.96692 0.00055 -0.00024 0.00317 0.00292 1.96984 A10 1.86430 -0.00007 0.00037 -0.00315 -0.00278 1.86152 A11 1.90785 0.00006 -0.00003 0.00084 0.00082 1.90866 A12 1.89031 -0.00016 -0.00007 0.00034 0.00026 1.89057 A13 1.89323 0.00074 0.00006 0.00350 0.00355 1.89678 A14 1.90493 -0.00057 0.00022 -0.00048 -0.00030 1.90463 A15 1.96790 0.00049 -0.00013 0.00276 0.00261 1.97051 A16 1.85187 -0.00012 0.00064 -0.00388 -0.00321 1.84865 A17 1.93497 -0.00125 0.00025 -0.01336 -0.01309 1.92187 A18 1.90715 0.00067 -0.00098 0.01111 0.01012 1.91727 A19 2.02310 -0.00067 0.00065 -0.00371 -0.00313 2.01997 A20 2.18547 0.00041 -0.00134 0.00299 0.00158 2.18705 A21 2.07453 0.00026 0.00068 0.00098 0.00160 2.07613 A22 2.12714 0.00005 -0.00022 0.00032 0.00002 2.12717 A23 2.12503 0.00080 -0.00056 0.00541 0.00477 2.12980 A24 2.03093 -0.00084 0.00078 -0.00545 -0.00475 2.02618 D1 3.14071 0.00004 0.00000 0.00120 0.00119 -3.14128 D2 -0.01643 0.00004 -0.00010 0.00156 0.00146 -0.01498 D3 0.00462 -0.00002 -0.00010 -0.00035 -0.00045 0.00418 D4 3.13067 -0.00001 -0.00020 0.00001 -0.00018 3.13048 D5 0.10289 0.00005 0.00024 -0.01610 -0.01586 0.08703 D6 2.14688 -0.00027 0.00069 -0.02080 -0.02010 2.12677 D7 -2.03036 -0.00015 0.00048 -0.01781 -0.01733 -2.04769 D8 -3.05378 0.00006 0.00015 -0.01573 -0.01558 -3.06936 D9 -1.00979 -0.00027 0.00060 -0.02043 -0.01983 -1.02961 D10 1.09616 -0.00014 0.00039 -0.01744 -0.01705 1.07911 D11 1.05254 0.00013 0.00017 -0.00765 -0.00748 1.04506 D12 -0.95783 0.00018 -0.00075 -0.00469 -0.00543 -0.96327 D13 -3.08069 -0.00060 0.00044 -0.02032 -0.01989 -3.10058 D14 -1.08707 0.00017 0.00041 -0.00764 -0.00723 -1.09430 D15 -3.09745 0.00021 -0.00050 -0.00468 -0.00518 -3.10262 D16 1.06289 -0.00056 0.00068 -0.02031 -0.01964 1.04325 D17 -3.11217 0.00031 0.00003 -0.00454 -0.00450 -3.11668 D18 1.16064 0.00036 -0.00088 -0.00158 -0.00246 1.15818 D19 -0.96221 -0.00042 0.00030 -0.01721 -0.01691 -0.97913 D20 -0.01068 -0.00030 -0.00191 -0.01246 -0.01434 -0.02502 D21 3.11695 0.00004 -0.00051 0.00908 0.00857 3.12552 D22 2.11588 0.00009 -0.00175 -0.01573 -0.01745 2.09843 D23 -1.03968 0.00043 -0.00035 0.00581 0.00547 -1.03421 D24 -2.13227 -0.00038 -0.00142 -0.02155 -0.02298 -2.15525 D25 0.99536 -0.00003 -0.00002 -0.00001 -0.00006 0.99530 D26 -3.13072 -0.00037 0.01397 -0.03515 -0.02120 3.13127 D27 -0.00361 0.00032 0.01424 -0.01101 0.00321 -0.00040 D28 -0.00347 -0.00003 0.01541 -0.01306 0.00236 -0.00111 D29 3.12364 0.00066 0.01568 0.01107 0.02677 -3.13278 Item Value Threshold Converged? Maximum Force 0.011860 0.000450 NO RMS Force 0.001509 0.000300 NO Maximum Displacement 0.055709 0.001800 NO RMS Displacement 0.017688 0.001200 NO Predicted change in Energy=-1.883962D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.845448 0.657829 -0.061425 2 1 0 2.639596 1.525095 -0.684643 3 1 0 3.822758 0.625233 0.410521 4 6 0 1.943038 -0.315248 0.108288 5 1 0 2.192030 -1.167689 0.743026 6 6 0 0.564312 -0.337160 -0.499338 7 1 0 0.440905 0.520430 -1.174349 8 1 0 0.445993 -1.242926 -1.114749 9 6 0 -0.561781 -0.320151 0.563272 10 1 0 -0.464575 0.594538 1.164415 11 1 0 -0.411556 -1.157439 1.261267 12 6 0 -1.950128 -0.399513 -0.045863 13 1 0 -1.988086 -0.433155 -1.135874 14 6 0 -3.097773 -0.420340 0.643665 15 1 0 -4.062915 -0.468645 0.149115 16 1 0 -3.118582 -0.380757 1.730760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087625 0.000000 3 H 1.085786 1.846350 0.000000 4 C 1.337918 2.121508 2.123487 0.000000 5 H 2.099192 3.080526 2.446303 1.091579 0.000000 6 C 2.526925 2.794483 3.517316 1.506842 2.209686 7 H 2.653169 2.466456 3.736272 2.144742 3.097178 8 H 3.237243 3.557925 4.149579 2.144190 2.550614 9 C 3.599431 3.900134 4.487902 2.545811 2.886886 10 H 3.530289 3.731063 4.353220 2.782034 3.215675 11 H 3.956360 4.504674 4.672377 2.753681 2.654683 12 C 4.910780 5.017741 5.880868 3.897128 4.286014 13 H 5.070280 5.045176 6.105525 4.124994 4.641463 14 C 6.081239 6.202138 7.002951 5.070251 5.343259 15 H 7.002767 7.042287 7.965472 6.008050 6.321845 16 H 6.313496 6.528634 7.137033 5.315703 5.458707 6 7 8 9 10 6 C 0.000000 7 H 1.098330 0.000000 8 H 1.101428 1.764370 0.000000 9 C 1.548391 2.175151 2.163996 0.000000 10 H 2.166736 2.509025 3.065942 1.098854 0.000000 11 H 2.173685 3.078012 2.527479 1.100371 1.755454 12 C 2.555765 2.799431 2.755950 1.518173 2.158653 13 H 2.632324 2.609752 2.565330 2.221309 2.944244 14 C 3.837217 4.088088 4.040662 2.539242 2.869650 15 H 4.674292 4.797314 4.746274 3.528670 3.887061 16 H 4.305688 4.682066 4.641816 2.811393 2.883696 11 12 13 14 15 11 H 0.000000 12 C 2.156442 0.000000 13 H 2.959108 1.091191 0.000000 14 C 2.853157 1.339018 2.097219 0.000000 15 H 3.878626 2.122890 2.440773 1.085547 0.000000 16 H 2.855109 2.126506 3.081941 1.088015 1.844205 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980086 -0.069418 -0.453364 2 1 0 -2.951050 0.617133 -1.296413 3 1 0 -3.895307 -0.640156 -0.328626 4 6 0 -1.944596 -0.197526 0.384116 5 1 0 -2.017071 -0.899149 1.217192 6 6 0 -0.638947 0.546227 0.271480 7 1 0 -0.694875 1.275252 -0.548108 8 1 0 -0.460350 1.121174 1.193805 9 6 0 0.570471 -0.392868 0.041432 10 1 0 0.410169 -0.951000 -0.891451 11 1 0 0.599423 -1.146386 0.842799 12 6 0 1.893090 0.350296 -0.015462 13 1 0 1.831769 1.435084 0.085397 14 6 0 3.093456 -0.218036 -0.186023 15 1 0 4.005262 0.369578 -0.227650 16 1 0 3.211694 -1.293583 -0.300015 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3480731 1.2954550 1.2740312 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.2679422729 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4908255. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556574498 A.U. after 11 cycles Convg = 0.8817D-08 -V/T = 2.0060 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 0.000132233 0.000099173 -0.000187970 2 1 -0.000010544 0.000126390 -0.000018158 3 1 0.000123165 -0.000019524 -0.000013537 4 6 -0.000226729 -0.000137462 0.000197592 5 1 -0.000068841 -0.000056771 0.000151975 6 6 -0.000260789 -0.000113113 0.000115965 7 1 -0.000033434 0.000146224 -0.000016600 8 1 -0.000022752 -0.000065017 -0.000074888 9 6 -0.000017546 -0.000352858 -0.000146228 10 1 -0.000052524 0.000223556 0.000148705 11 1 0.000012412 0.000000788 -0.000046224 12 6 -0.000706771 0.000361290 0.000695350 13 1 -0.000259537 -0.000189550 -0.000066014 14 6 0.001382262 0.000487451 -0.000548248 15 1 -0.000091303 -0.000237214 -0.000268840 16 1 0.000100699 -0.000273363 0.000077119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382262 RMS 0.000305630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001574472 RMS 0.000235632 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.58D-04 DEPred=-1.88D-04 R= 8.39D-01 SS= 1.41D+00 RLast= 7.94D-02 DXNew= 1.4270D+00 2.3831D-01 Trust test= 8.39D-01 RLast= 7.94D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00236 0.00622 0.01314 0.01709 Eigenvalues --- 0.02783 0.03138 0.03199 0.03200 0.03982 Eigenvalues --- 0.04034 0.05289 0.05390 0.09271 0.09367 Eigenvalues --- 0.12682 0.12898 0.15875 0.15942 0.16000 Eigenvalues --- 0.16000 0.16004 0.16142 0.21365 0.21930 Eigenvalues --- 0.21978 0.22041 0.27627 0.28523 0.31484 Eigenvalues --- 0.34937 0.35191 0.35536 0.35686 0.36347 Eigenvalues --- 0.36657 0.36813 0.37157 0.37229 0.37367 Eigenvalues --- 0.61751 0.65149 RFO step: Lambda=-1.87276961D-05 EMin= 2.30073158D-03 Quartic linear search produced a step of -0.12299. Iteration 1 RMS(Cart)= 0.01365617 RMS(Int)= 0.00007735 Iteration 2 RMS(Cart)= 0.00011731 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05531 0.00011 0.00016 0.00014 0.00030 2.05561 R2 2.05184 0.00011 0.00012 0.00018 0.00030 2.05213 R3 2.52830 0.00034 -0.00015 0.00089 0.00074 2.52904 R4 2.06279 0.00012 0.00017 0.00014 0.00031 2.06310 R5 2.84752 0.00001 -0.00023 0.00039 0.00016 2.84768 R6 2.07554 0.00013 0.00017 0.00016 0.00033 2.07587 R7 2.08140 0.00010 0.00013 0.00015 0.00027 2.08167 R8 2.92604 -0.00037 -0.00049 -0.00044 -0.00093 2.92510 R9 2.07653 0.00026 0.00035 0.00028 0.00062 2.07716 R10 2.07940 -0.00003 -0.00014 0.00016 0.00003 2.07943 R11 2.86893 -0.00035 -0.00033 -0.00066 -0.00099 2.86794 R12 2.06205 0.00008 0.00006 0.00027 0.00032 2.06237 R13 2.53038 -0.00157 -0.00247 0.00119 -0.00128 2.52910 R14 2.05139 0.00021 0.00002 0.00063 0.00065 2.05203 R15 2.05605 0.00006 0.00005 0.00022 0.00027 2.05632 A1 2.03014 -0.00003 0.00015 -0.00043 -0.00028 2.02986 A2 2.12348 0.00003 -0.00002 0.00021 0.00019 2.12367 A3 2.12955 0.00000 -0.00012 0.00022 0.00009 2.12965 A4 2.08046 0.00009 -0.00013 0.00066 0.00053 2.08098 A5 2.18532 -0.00006 -0.00012 -0.00005 -0.00016 2.18516 A6 2.01732 -0.00003 0.00024 -0.00058 -0.00034 2.01698 A7 1.91695 0.00002 0.00027 -0.00012 0.00015 1.91710 A8 1.91299 0.00004 -0.00009 0.00008 -0.00001 1.91299 A9 1.96984 -0.00006 -0.00036 0.00028 -0.00008 1.96976 A10 1.86152 0.00001 0.00034 -0.00021 0.00013 1.86165 A11 1.90866 0.00004 -0.00010 0.00056 0.00046 1.90912 A12 1.89057 -0.00004 -0.00003 -0.00062 -0.00065 1.88992 A13 1.89678 0.00017 -0.00044 0.00200 0.00156 1.89834 A14 1.90463 -0.00002 0.00004 -0.00069 -0.00065 1.90399 A15 1.97051 -0.00021 -0.00032 -0.00044 -0.00076 1.96974 A16 1.84865 -0.00002 0.00040 -0.00017 0.00022 1.84887 A17 1.92187 0.00001 0.00161 -0.00200 -0.00039 1.92148 A18 1.91727 0.00008 -0.00124 0.00133 0.00009 1.91736 A19 2.01997 0.00035 0.00039 0.00107 0.00145 2.02142 A20 2.18705 -0.00016 -0.00019 -0.00019 -0.00039 2.18666 A21 2.07613 -0.00019 -0.00020 -0.00082 -0.00103 2.07511 A22 2.12717 -0.00021 0.00000 -0.00105 -0.00107 2.12610 A23 2.12980 0.00002 -0.00059 0.00099 0.00039 2.13019 A24 2.02618 0.00020 0.00058 0.00015 0.00072 2.02690 D1 -3.14128 0.00002 -0.00015 0.00015 0.00000 -3.14128 D2 -0.01498 0.00006 -0.00018 0.00252 0.00235 -0.01263 D3 0.00418 0.00003 0.00005 0.00028 0.00034 0.00452 D4 3.13048 0.00008 0.00002 0.00266 0.00268 3.13317 D5 0.08703 -0.00011 0.00195 -0.01361 -0.01165 0.07537 D6 2.12677 -0.00007 0.00247 -0.01388 -0.01141 2.11536 D7 -2.04769 -0.00014 0.00213 -0.01443 -0.01230 -2.05999 D8 -3.06936 -0.00006 0.00192 -0.01130 -0.00938 -3.07874 D9 -1.02961 -0.00002 0.00244 -0.01157 -0.00914 -1.03875 D10 1.07911 -0.00009 0.00210 -0.01213 -0.01003 1.06908 D11 1.04506 0.00004 0.00092 0.00215 0.00307 1.04812 D12 -0.96327 -0.00002 0.00067 0.00164 0.00231 -0.96096 D13 -3.10058 0.00003 0.00245 0.00073 0.00318 -3.09740 D14 -1.09430 0.00003 0.00089 0.00171 0.00259 -1.09171 D15 -3.10262 -0.00004 0.00064 0.00120 0.00183 -3.10079 D16 1.04325 0.00002 0.00241 0.00029 0.00270 1.04595 D17 -3.11668 0.00002 0.00055 0.00199 0.00255 -3.11413 D18 1.15818 -0.00005 0.00030 0.00149 0.00179 1.15997 D19 -0.97913 0.00001 0.00208 0.00058 0.00266 -0.97647 D20 -0.02502 -0.00002 0.00176 -0.01260 -0.01083 -0.03585 D21 3.12552 -0.00019 -0.00105 -0.02023 -0.02128 3.10424 D22 2.09843 0.00005 0.00215 -0.01178 -0.00963 2.08880 D23 -1.03421 -0.00011 -0.00067 -0.01941 -0.02008 -1.05430 D24 -2.15525 0.00009 0.00283 -0.01237 -0.00954 -2.16479 D25 0.99530 -0.00008 0.00001 -0.02000 -0.01999 0.97531 D26 3.13127 0.00028 0.00261 0.00845 0.01106 -3.14086 D27 -0.00040 -0.00015 -0.00040 -0.00178 -0.00217 -0.00258 D28 -0.00111 0.00011 -0.00029 0.00059 0.00030 -0.00081 D29 -3.13278 -0.00032 -0.00329 -0.00964 -0.01293 3.13748 Item Value Threshold Converged? Maximum Force 0.001574 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.055877 0.001800 NO RMS Displacement 0.013665 0.001200 NO Predicted change in Energy=-1.282039D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.851791 0.650296 -0.067330 2 1 0 2.653146 1.513058 -0.699351 3 1 0 3.829358 0.614095 0.404181 4 6 0 1.940918 -0.313502 0.112892 5 1 0 2.182512 -1.161846 0.756203 6 6 0 0.562678 -0.331020 -0.496183 7 1 0 0.442961 0.526342 -1.172427 8 1 0 0.441566 -1.237284 -1.110577 9 6 0 -0.564001 -0.309595 0.565005 10 1 0 -0.467473 0.606440 1.164812 11 1 0 -0.415378 -1.145822 1.264635 12 6 0 -1.950946 -0.388977 -0.046016 13 1 0 -1.989192 -0.415089 -1.136394 14 6 0 -3.097900 -0.429659 0.642461 15 1 0 -4.061918 -0.487011 0.145941 16 1 0 -3.119441 -0.410326 1.730236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087782 0.000000 3 H 1.085942 1.846455 0.000000 4 C 1.338311 2.122105 2.124027 0.000000 5 H 2.100000 3.081436 2.447445 1.091743 0.000000 6 C 2.527239 2.794988 3.517826 1.506926 2.209662 7 H 2.653124 2.466237 3.736453 2.145055 3.097682 8 H 3.234272 3.553108 4.147196 2.144366 2.553714 9 C 3.604009 3.907774 4.492291 2.545397 2.882052 10 H 3.540850 3.746375 4.363643 2.784453 3.211887 11 H 3.959112 4.510291 4.674983 2.751618 2.647223 12 C 4.913942 5.024167 5.883940 3.895839 4.280930 13 H 5.070805 5.045796 6.106400 4.125142 4.641409 14 C 6.088426 6.216843 7.009501 5.067901 5.332146 15 H 7.009874 7.057399 7.971911 6.005435 6.310367 16 H 6.325486 6.551721 7.147983 5.313418 5.442814 6 7 8 9 10 6 C 0.000000 7 H 1.098503 0.000000 8 H 1.101573 1.764712 0.000000 9 C 1.547897 2.175186 2.163180 0.000000 10 H 2.167706 2.509581 3.066442 1.099184 0.000000 11 H 2.172781 3.077686 2.526727 1.100385 1.755875 12 C 2.554274 2.799537 2.752641 1.517651 2.158159 13 H 2.632295 2.608248 2.566175 2.221948 2.941886 14 C 3.834850 4.092121 4.031528 2.537924 2.874977 15 H 4.671568 4.801971 4.735306 3.527395 3.892784 16 H 4.303630 4.689724 4.629778 2.810370 2.895936 11 12 13 14 15 11 H 0.000000 12 C 2.156059 0.000000 13 H 2.962398 1.091361 0.000000 14 C 2.845332 1.338341 2.096132 0.000000 15 H 3.870758 2.121948 2.438391 1.085888 0.000000 16 H 2.840721 2.126242 3.081404 1.088159 1.845030 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.985849 -0.054235 -0.444515 2 1 0 -2.964453 0.660692 -1.264083 3 1 0 -3.900712 -0.628034 -0.330274 4 6 0 -1.942108 -0.211637 0.378228 5 1 0 -2.006719 -0.941180 1.187855 6 6 0 -0.637880 0.536783 0.279829 7 1 0 -0.697836 1.286764 -0.520572 8 1 0 -0.456414 1.087910 1.216201 9 6 0 0.571629 -0.394144 0.022052 10 1 0 0.411736 -0.927445 -0.925698 11 1 0 0.602481 -1.168721 0.803030 12 6 0 1.892475 0.352296 -0.016124 13 1 0 1.830112 1.435205 0.104250 14 6 0 3.094833 -0.211861 -0.181102 15 1 0 4.006376 0.377990 -0.198945 16 1 0 3.216832 -1.286384 -0.301967 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4970484 1.2946859 1.2725075 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.2761723710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4908255. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556588869 A.U. after 11 cycles Convg = 0.5193D-08 -V/T = 2.0060 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 -0.000065263 -0.000175675 -0.000083050 2 1 -0.000010841 0.000021601 0.000031495 3 1 0.000004165 -0.000017932 -0.000009888 4 6 0.000083798 0.000139737 -0.000025168 5 1 -0.000038335 0.000042664 0.000083882 6 6 -0.000102702 0.000008536 0.000161817 7 1 0.000011659 0.000021275 0.000008474 8 1 0.000035260 -0.000003346 -0.000056289 9 6 0.000042040 -0.000052832 -0.000105790 10 1 0.000092005 0.000099933 0.000000730 11 1 -0.000104327 0.000075717 0.000014015 12 6 -0.000408505 -0.000365128 0.000303843 13 1 -0.000109984 0.000246880 0.000029544 14 6 0.000494500 -0.000232979 -0.000254690 15 1 0.000030879 0.000115125 -0.000053742 16 1 0.000045653 0.000076425 -0.000045182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494500 RMS 0.000146601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000669295 RMS 0.000100092 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -1.44D-05 DEPred=-1.28D-05 R= 1.12D+00 SS= 1.41D+00 RLast= 5.13D-02 DXNew= 1.4270D+00 1.5379D-01 Trust test= 1.12D+00 RLast= 5.13D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00103 0.00231 0.00540 0.01570 0.01712 Eigenvalues --- 0.03110 0.03181 0.03196 0.03950 0.04005 Eigenvalues --- 0.04254 0.05319 0.05404 0.09260 0.09406 Eigenvalues --- 0.12836 0.13304 0.15760 0.15932 0.16000 Eigenvalues --- 0.16000 0.16014 0.16060 0.21380 0.21918 Eigenvalues --- 0.21992 0.22273 0.27484 0.28642 0.31494 Eigenvalues --- 0.34987 0.35184 0.35536 0.35562 0.36342 Eigenvalues --- 0.36657 0.36813 0.37167 0.37226 0.37501 Eigenvalues --- 0.59069 0.65198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.59592583D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38956 -0.38956 Iteration 1 RMS(Cart)= 0.04703367 RMS(Int)= 0.00096864 Iteration 2 RMS(Cart)= 0.00138445 RMS(Int)= 0.00000629 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000625 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05561 0.00000 0.00012 0.00034 0.00045 2.05606 R2 2.05213 0.00000 0.00012 0.00036 0.00048 2.05261 R3 2.52904 -0.00016 0.00029 0.00089 0.00118 2.53022 R4 2.06310 0.00001 0.00012 0.00037 0.00050 2.06359 R5 2.84768 -0.00003 0.00006 0.00029 0.00035 2.84802 R6 2.07587 0.00001 0.00013 0.00040 0.00053 2.07640 R7 2.08167 0.00003 0.00011 0.00046 0.00057 2.08224 R8 2.92510 -0.00013 -0.00036 -0.00155 -0.00191 2.92319 R9 2.07716 0.00009 0.00024 0.00100 0.00124 2.07840 R10 2.07943 -0.00006 0.00001 -0.00004 -0.00003 2.07940 R11 2.86794 -0.00003 -0.00038 -0.00132 -0.00170 2.86624 R12 2.06237 -0.00003 0.00013 0.00037 0.00050 2.06287 R13 2.52910 -0.00067 -0.00050 -0.00138 -0.00187 2.52723 R14 2.05203 -0.00001 0.00025 0.00091 0.00116 2.05319 R15 2.05632 -0.00004 0.00011 0.00025 0.00035 2.05668 A1 2.02986 0.00000 -0.00011 -0.00049 -0.00060 2.02926 A2 2.12367 0.00001 0.00007 0.00036 0.00044 2.12411 A3 2.12965 -0.00001 0.00004 0.00013 0.00016 2.12981 A4 2.08098 0.00000 0.00021 0.00080 0.00100 2.08199 A5 2.18516 0.00001 -0.00006 -0.00001 -0.00008 2.18508 A6 2.01698 -0.00001 -0.00013 -0.00075 -0.00088 2.01610 A7 1.91710 -0.00003 0.00006 -0.00018 -0.00013 1.91697 A8 1.91299 -0.00003 0.00000 -0.00047 -0.00047 1.91251 A9 1.96976 0.00004 -0.00003 0.00061 0.00058 1.97034 A10 1.86165 0.00000 0.00005 -0.00035 -0.00029 1.86136 A11 1.90912 0.00003 0.00018 0.00145 0.00163 1.91076 A12 1.88992 -0.00002 -0.00026 -0.00113 -0.00139 1.88853 A13 1.89834 -0.00005 0.00061 0.00227 0.00288 1.90122 A14 1.90399 0.00004 -0.00025 -0.00060 -0.00086 1.90313 A15 1.96974 0.00002 -0.00030 -0.00049 -0.00079 1.96896 A16 1.84887 0.00000 0.00009 -0.00021 -0.00012 1.84875 A17 1.92148 0.00005 -0.00015 -0.00107 -0.00122 1.92026 A18 1.91736 -0.00007 0.00003 0.00014 0.00017 1.91753 A19 2.02142 0.00012 0.00056 0.00246 0.00302 2.02443 A20 2.18666 -0.00003 -0.00015 -0.00038 -0.00054 2.18612 A21 2.07511 -0.00009 -0.00040 -0.00208 -0.00249 2.07262 A22 2.12610 -0.00005 -0.00042 -0.00185 -0.00230 2.12380 A23 2.13019 -0.00002 0.00015 0.00089 0.00101 2.13120 A24 2.02690 0.00008 0.00028 0.00095 0.00120 2.02810 D1 -3.14128 0.00003 0.00000 0.00107 0.00107 -3.14021 D2 -0.01263 0.00004 0.00091 0.00537 0.00628 -0.00635 D3 0.00452 0.00001 0.00013 0.00060 0.00073 0.00524 D4 3.13317 0.00002 0.00104 0.00489 0.00594 3.13910 D5 0.07537 -0.00004 -0.00454 -0.02992 -0.03446 0.04092 D6 2.11536 -0.00007 -0.00444 -0.03072 -0.03516 2.08020 D7 -2.05999 -0.00008 -0.00479 -0.03208 -0.03688 -2.09687 D8 -3.07874 -0.00002 -0.00365 -0.02575 -0.02941 -3.10815 D9 -1.03875 -0.00006 -0.00356 -0.02655 -0.03011 -1.06886 D10 1.06908 -0.00007 -0.00391 -0.02792 -0.03183 1.03725 D11 1.04812 -0.00001 0.00119 0.00164 0.00283 1.05095 D12 -0.96096 -0.00001 0.00090 0.00098 0.00188 -0.95908 D13 -3.09740 0.00003 0.00124 0.00156 0.00280 -3.09460 D14 -1.09171 -0.00002 0.00101 0.00039 0.00140 -1.09030 D15 -3.10079 -0.00002 0.00071 -0.00026 0.00045 -3.10034 D16 1.04595 0.00002 0.00105 0.00032 0.00138 1.04733 D17 -3.11413 -0.00003 0.00099 0.00065 0.00164 -3.11249 D18 1.15997 -0.00002 0.00070 -0.00001 0.00069 1.16066 D19 -0.97647 0.00002 0.00104 0.00058 0.00161 -0.97485 D20 -0.03585 -0.00012 -0.00422 -0.06889 -0.07311 -0.10896 D21 3.10424 -0.00001 -0.00829 -0.06872 -0.07701 3.02723 D22 2.08880 -0.00013 -0.00375 -0.06708 -0.07083 2.01796 D23 -1.05430 -0.00002 -0.00782 -0.06691 -0.07474 -1.12903 D24 -2.16479 -0.00014 -0.00372 -0.06788 -0.07159 -2.23637 D25 0.97531 -0.00004 -0.00779 -0.06770 -0.07549 0.89981 D26 -3.14086 -0.00015 0.00431 -0.00039 0.00391 -3.13696 D27 -0.00258 0.00001 -0.00085 -0.00688 -0.00773 -0.01030 D28 -0.00081 -0.00005 0.00012 -0.00021 -0.00009 -0.00090 D29 3.13748 0.00012 -0.00504 -0.00670 -0.01173 3.12575 Item Value Threshold Converged? Maximum Force 0.000669 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.211297 0.001800 NO RMS Displacement 0.047120 0.001200 NO Predicted change in Energy=-2.263611D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869177 0.628341 -0.088438 2 1 0 2.690418 1.471195 -0.752843 3 1 0 3.846348 0.587526 0.384096 4 6 0 1.935784 -0.306738 0.128709 5 1 0 2.156917 -1.135484 0.804547 6 6 0 0.559338 -0.319109 -0.484986 7 1 0 0.449367 0.532086 -1.171061 8 1 0 0.433230 -1.230988 -1.090543 9 6 0 -0.570581 -0.279988 0.570764 10 1 0 -0.473688 0.641611 1.163144 11 1 0 -0.429198 -1.110316 1.278845 12 6 0 -1.954257 -0.358117 -0.045567 13 1 0 -1.994899 -0.324223 -1.135909 14 6 0 -3.098540 -0.468912 0.637694 15 1 0 -4.060206 -0.524642 0.135118 16 1 0 -3.120525 -0.522139 1.724517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088022 0.000000 3 H 1.086194 1.846530 0.000000 4 C 1.338935 2.123123 2.124896 0.000000 5 H 2.101384 3.082995 2.449432 1.092005 0.000000 6 C 2.527898 2.796147 3.518768 1.507110 2.209439 7 H 2.652700 2.465592 3.736451 2.145336 3.098313 8 H 3.224152 3.537051 4.138952 2.144407 2.563510 9 C 3.618224 3.930991 4.505184 2.545191 2.868061 10 H 3.569507 3.790882 4.390051 2.788365 3.194799 11 H 3.971355 4.530337 4.686526 2.749852 2.629369 12 C 4.923459 5.041789 5.892866 3.894282 4.269514 13 H 5.065946 5.032143 6.104250 4.129145 4.654148 14 C 6.111046 6.261761 7.029356 5.062587 5.300188 15 H 7.028207 7.095264 7.988273 5.999952 6.282825 16 H 6.362935 6.624029 7.180905 5.306531 5.392025 6 7 8 9 10 6 C 0.000000 7 H 1.098784 0.000000 8 H 1.101873 1.764985 0.000000 9 C 1.546885 2.175709 2.161475 0.000000 10 H 2.169437 2.512477 3.067284 1.099840 0.000000 11 H 2.171246 3.077564 2.524350 1.100369 1.756307 12 C 2.552013 2.799394 2.748449 1.516749 2.156971 13 H 2.635878 2.590162 2.592314 2.223369 2.921056 14 C 3.829220 4.106244 4.005117 2.535892 2.898139 15 H 4.665508 4.812383 4.710853 3.525213 3.908976 16 H 4.297035 4.715919 4.588704 2.809270 2.945369 11 12 13 14 15 11 H 0.000000 12 C 2.155383 0.000000 13 H 2.983354 1.091626 0.000000 14 C 2.819195 1.337350 2.093950 0.000000 15 H 3.851668 2.120236 2.433346 1.086503 0.000000 16 H 2.790666 2.126095 3.080299 1.088347 1.846400 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002486 -0.007603 -0.415312 2 1 0 -3.002794 0.794590 -1.150347 3 1 0 -3.915501 -0.591206 -0.340279 4 6 0 -1.935786 -0.255729 0.354968 5 1 0 -1.978066 -1.071903 1.079225 6 6 0 -0.635373 0.504660 0.309001 7 1 0 -0.706724 1.321399 -0.422554 8 1 0 -0.446970 0.973497 1.288195 9 6 0 0.575165 -0.393887 -0.037503 10 1 0 0.413012 -0.844904 -1.027421 11 1 0 0.614850 -1.232668 0.673612 12 6 0 1.891262 0.359830 -0.019495 13 1 0 1.822194 1.439680 0.124727 14 6 0 3.100305 -0.194560 -0.158677 15 1 0 4.008074 0.401892 -0.132364 16 1 0 3.233397 -1.266641 -0.290691 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9274865 1.2920270 1.2672888 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.2635715198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4908259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556659299 A.U. after 12 cycles Convg = 0.4483D-08 -V/T = 2.0060 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 -0.000447939 -0.000549475 0.000205259 2 1 0.000005827 -0.000160198 0.000091623 3 1 -0.000189555 -0.000021912 -0.000002748 4 6 0.000558250 0.000536272 -0.000391940 5 1 0.000083859 0.000184656 -0.000073166 6 6 0.000156798 0.000065406 0.000094541 7 1 0.000056560 -0.000162004 0.000071056 8 1 0.000131814 0.000096400 0.000001272 9 6 0.000059806 0.000018341 0.000069762 10 1 0.000373451 0.000036732 -0.000380046 11 1 -0.000357302 0.000295192 0.000165593 12 6 0.000004621 -0.000716377 -0.000279775 13 1 0.000227468 0.000773370 0.000210899 14 6 -0.000882199 -0.001174609 0.000028828 15 1 0.000237665 0.000397927 0.000373361 16 1 -0.000019124 0.000380279 -0.000184520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001174609 RMS 0.000354367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000992214 RMS 0.000246134 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -7.04D-05 DEPred=-2.26D-05 R= 3.11D+00 SS= 1.41D+00 RLast= 1.99D-01 DXNew= 1.4270D+00 5.9734D-01 Trust test= 3.11D+00 RLast= 1.99D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- -0.03077 0.00002 0.00234 0.00660 0.01648 Eigenvalues --- 0.01828 0.03109 0.03183 0.03198 0.03982 Eigenvalues --- 0.04013 0.05246 0.05380 0.09186 0.09290 Eigenvalues --- 0.11318 0.12908 0.14671 0.15867 0.15997 Eigenvalues --- 0.16000 0.16007 0.16069 0.20875 0.21562 Eigenvalues --- 0.21921 0.21992 0.26094 0.27963 0.31493 Eigenvalues --- 0.33838 0.35185 0.35273 0.35554 0.36077 Eigenvalues --- 0.36494 0.36735 0.36944 0.37166 0.37231 Eigenvalues --- 0.50843 0.65498 Eigenvalue 2 is 1.55D-05 Eigenvector: D21 D23 D25 D20 D22 1 0.41112 0.39117 0.39043 0.28993 0.26998 D24 D7 D5 D6 D10 1 0.26923 0.22328 0.21022 0.20825 0.18612 Use linear search instead of GDIIS. RFO step: Lambda=-3.08406421D-02 EMin=-3.07729342D-02 Mixed 1 eigenvectors in step. Raw Step.Grad= 8.67D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.79D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08728583 RMS(Int)= 0.01340690 Iteration 2 RMS(Cart)= 0.01459077 RMS(Int)= 0.00388174 Iteration 3 RMS(Cart)= 0.00035287 RMS(Int)= 0.00386541 Iteration 4 RMS(Cart)= 0.00000269 RMS(Int)= 0.00386541 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00386541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05606 -0.00018 0.00000 -0.01667 -0.01667 2.03939 R2 2.05261 -0.00017 0.00000 -0.01598 -0.01598 2.03663 R3 2.53022 -0.00099 0.00000 -0.04131 -0.04131 2.48891 R4 2.06359 -0.00017 0.00000 -0.01710 -0.01710 2.04649 R5 2.84802 -0.00007 0.00000 -0.00393 -0.00393 2.84410 R6 2.07640 -0.00017 0.00000 -0.01762 -0.01762 2.05878 R7 2.08224 -0.00010 0.00000 -0.01251 -0.01251 2.06973 R8 2.92319 0.00027 0.00000 0.04531 0.04531 2.96850 R9 2.07840 -0.00014 0.00000 -0.02605 -0.02605 2.05234 R10 2.07940 -0.00016 0.00000 -0.00556 -0.00556 2.07383 R11 2.86624 0.00034 0.00000 0.04567 0.04567 2.91191 R12 2.06287 -0.00020 0.00000 -0.01621 -0.01621 2.04666 R13 2.52723 0.00072 0.00000 0.09146 0.09146 2.61869 R14 2.05319 -0.00041 0.00000 -0.03292 -0.03292 2.02027 R15 2.05668 -0.00020 0.00000 -0.01497 -0.01497 2.04171 A1 2.02926 0.00007 0.00000 0.01018 0.01016 2.03942 A2 2.12411 0.00000 0.00000 -0.00425 -0.00428 2.11983 A3 2.12981 -0.00006 0.00000 -0.00589 -0.00592 2.12389 A4 2.08199 -0.00021 0.00000 -0.02842 -0.02861 2.05338 A5 2.18508 0.00015 0.00000 0.01591 0.01572 2.20079 A6 2.01610 0.00006 0.00000 0.01228 0.01207 2.02817 A7 1.91697 -0.00006 0.00000 -0.01284 -0.01286 1.90412 A8 1.91251 -0.00011 0.00000 -0.01055 -0.01099 1.90152 A9 1.97034 0.00012 0.00000 0.01504 0.01493 1.98527 A10 1.86136 -0.00002 0.00000 -0.01063 -0.01069 1.85066 A11 1.91076 -0.00003 0.00000 -0.00921 -0.00908 1.90168 A12 1.88853 0.00009 0.00000 0.02727 0.02723 1.91576 A13 1.90122 -0.00043 0.00000 -0.07027 -0.06974 1.83148 A14 1.90313 0.00018 0.00000 0.03573 0.03524 1.93836 A15 1.96896 0.00037 0.00000 0.04760 0.04708 2.01604 A16 1.84875 0.00005 0.00000 -0.00769 -0.00720 1.84155 A17 1.92026 0.00013 0.00000 0.00768 0.00849 1.92875 A18 1.91753 -0.00031 0.00000 -0.01669 -0.01834 1.89919 A19 2.02443 -0.00035 0.00000 -0.06998 -0.07416 1.95027 A20 2.18612 0.00014 0.00000 0.02265 0.01803 2.20415 A21 2.07262 0.00021 0.00000 0.04816 0.04275 2.11536 A22 2.12380 0.00028 0.00000 0.05217 0.03571 2.15951 A23 2.13120 -0.00014 0.00000 -0.01235 -0.02888 2.10232 A24 2.02810 -0.00013 0.00000 -0.03546 -0.05281 1.97528 D1 -3.14021 0.00001 0.00000 -0.00017 -0.00041 -3.14062 D2 -0.00635 -0.00003 0.00000 -0.03898 -0.03874 -0.04509 D3 0.00524 -0.00002 0.00000 -0.01362 -0.01387 -0.00863 D4 3.13910 -0.00007 0.00000 -0.05244 -0.05220 3.08691 D5 0.04092 0.00008 0.00000 0.07922 0.07929 0.12021 D6 2.08020 -0.00004 0.00000 0.05271 0.05302 2.13322 D7 -2.09687 0.00007 0.00000 0.09000 0.09012 -2.00675 D8 -3.10815 0.00003 0.00000 0.04155 0.04129 -3.06686 D9 -1.06886 -0.00009 0.00000 0.01504 0.01502 -1.05385 D10 1.03725 0.00003 0.00000 0.05233 0.05212 1.08937 D11 1.05095 -0.00008 0.00000 -0.02611 -0.02613 1.02482 D12 -0.95908 0.00000 0.00000 0.00182 0.00231 -0.95677 D13 -3.09460 0.00002 0.00000 -0.03459 -0.03546 -3.13006 D14 -1.09030 -0.00006 0.00000 -0.01327 -0.01319 -1.10349 D15 -3.10034 0.00002 0.00000 0.01465 0.01526 -3.08508 D16 1.04733 0.00004 0.00000 -0.02175 -0.02251 1.02482 D17 -3.11249 -0.00007 0.00000 -0.01075 -0.01049 -3.12298 D18 1.16066 0.00000 0.00000 0.01718 0.01795 1.17861 D19 -0.97485 0.00002 0.00000 -0.01923 -0.01982 -0.99467 D20 -0.10896 -0.00023 0.00000 -0.15683 -0.15467 -0.26363 D21 3.02723 0.00004 0.00000 0.02831 0.02556 3.05279 D22 2.01796 -0.00044 0.00000 -0.20879 -0.20625 1.81171 D23 -1.12903 -0.00017 0.00000 -0.02366 -0.02602 -1.15505 D24 -2.23637 -0.00049 0.00000 -0.22341 -0.22076 -2.45714 D25 0.89981 -0.00022 0.00000 -0.03828 -0.04053 0.85929 D26 -3.13696 -0.00048 0.00000 -0.27145 -0.27221 2.87402 D27 -0.01030 0.00018 0.00000 0.09172 0.08640 0.07609 D28 -0.00090 -0.00020 0.00000 -0.08197 -0.07664 -0.07754 D29 3.12575 0.00046 0.00000 0.28120 0.28197 -2.87547 Item Value Threshold Converged? Maximum Force 0.000992 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.337639 0.001800 NO RMS Displacement 0.094445 0.001200 NO Predicted change in Energy=-6.309940D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.843200 0.668917 -0.053787 2 1 0 2.635470 1.511020 -0.695955 3 1 0 3.789194 0.672200 0.462552 4 6 0 1.975364 -0.310079 0.098249 5 1 0 2.246990 -1.124460 0.758395 6 6 0 0.604626 -0.383687 -0.518825 7 1 0 0.482152 0.445301 -1.215032 8 1 0 0.533717 -1.296536 -1.119869 9 6 0 -0.564151 -0.346162 0.530063 10 1 0 -0.431014 0.590081 1.064137 11 1 0 -0.442690 -1.134111 1.284201 12 6 0 -1.985983 -0.435234 -0.057207 13 1 0 -1.991701 -0.249593 -1.124209 14 6 0 -3.166848 -0.521252 0.662832 15 1 0 -4.133449 -0.345971 0.241056 16 1 0 -3.156195 -0.460333 1.741486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079198 0.000000 3 H 1.077739 1.837617 0.000000 4 C 1.317075 2.093538 2.094652 0.000000 5 H 2.057015 3.035096 2.386190 1.082954 0.000000 6 C 2.517032 2.783095 3.495636 1.505032 2.208483 7 H 2.640652 2.458044 3.715144 2.127202 3.077859 8 H 3.214537 3.532626 4.120450 2.129614 2.548095 9 C 3.602958 3.897412 4.471379 2.576219 2.925816 10 H 3.460701 3.653681 4.263661 2.744792 3.194501 11 H 3.979723 4.515840 4.674046 2.816469 2.740610 12 C 4.953803 5.055070 5.903323 3.966371 4.365581 13 H 5.036440 4.969293 6.065167 4.151586 4.719755 14 C 6.168527 6.296296 7.060521 5.177422 5.448177 15 H 7.056243 7.081291 7.990870 6.110588 6.448541 16 H 6.363250 6.585646 7.152393 5.390334 5.531902 6 7 8 9 10 6 C 0.000000 7 H 1.089461 0.000000 8 H 1.095251 1.745197 0.000000 9 C 1.570864 2.183236 2.197908 0.000000 10 H 2.127568 2.459563 3.043011 1.086053 0.000000 11 H 2.216058 3.097748 2.599867 1.097425 1.738218 12 C 2.631920 2.864889 2.867051 1.540917 2.174077 13 H 2.669341 2.571201 2.733833 2.187199 2.815964 14 C 3.954650 4.216136 4.180105 2.611957 2.980083 15 H 4.798770 4.904088 4.953598 3.580979 3.906620 16 H 4.388468 4.774803 4.743632 2.863437 2.998129 11 12 13 14 15 11 H 0.000000 12 C 2.160916 0.000000 13 H 2.997039 1.083046 0.000000 14 C 2.860548 1.385749 2.155988 0.000000 15 H 3.915485 2.169917 2.541717 1.069081 0.000000 16 H 2.833054 2.146002 3.100430 1.080426 1.794267 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987529 -0.078756 -0.469385 2 1 0 -2.961776 0.641574 -1.272584 3 1 0 -3.870369 -0.692281 -0.393879 4 6 0 -1.981663 -0.207323 0.371086 5 1 0 -2.072496 -0.950340 1.153688 6 6 0 -0.680192 0.546674 0.318324 7 1 0 -0.741878 1.310459 -0.456114 8 1 0 -0.541835 1.083862 1.262708 9 6 0 0.568054 -0.364828 0.037863 10 1 0 0.358638 -0.840609 -0.915703 11 1 0 0.630651 -1.182959 0.766619 12 6 0 1.924912 0.363991 -0.008876 13 1 0 1.801520 1.436072 -0.100553 14 6 0 3.170384 -0.229133 -0.140413 15 1 0 4.057914 0.305834 -0.403160 16 1 0 3.255833 -1.295365 -0.292617 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2458895 1.2596291 1.2394230 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.7051208857 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4908259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.547063308 A.U. after 13 cycles Convg = 0.5580D-08 -V/T = 2.0061 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 0.010855691 0.016099975 -0.004040122 2 1 -0.000055181 0.005928721 -0.003006326 3 1 0.005947042 0.000290103 0.000962619 4 6 -0.017592612 -0.015317838 0.007856673 5 1 -0.001131466 -0.006418698 0.003287354 6 6 -0.007963535 -0.006472799 0.002494844 7 1 -0.002075909 0.005363921 -0.003257002 8 1 -0.002313012 -0.004082135 -0.000837743 9 6 -0.002484001 -0.009160669 -0.003647290 10 1 -0.003825795 0.008410604 0.005790609 11 1 0.003516245 -0.001850868 -0.000473390 12 6 -0.022035241 0.008734939 0.025591129 13 1 -0.007943032 -0.005274780 -0.006887625 14 6 0.053263231 0.018267367 -0.018472354 15 1 -0.009153719 -0.005552987 -0.012129622 16 1 0.002991293 -0.008964855 0.006768247 ------------------------------------------------------------------- Cartesian Forces: Max 0.053263231 RMS 0.011913961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.052750469 RMS 0.008877138 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 7 6 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.96056. Iteration 1 RMS(Cart)= 0.08108012 RMS(Int)= 0.01227680 Iteration 2 RMS(Cart)= 0.01458525 RMS(Int)= 0.00036636 Iteration 3 RMS(Cart)= 0.00037149 RMS(Int)= 0.00014450 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00014450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03939 0.00643 0.01602 0.00000 0.01602 2.05541 R2 2.03663 0.00568 0.01535 0.00000 0.01535 2.05198 R3 2.48891 0.02833 0.03968 0.00000 0.03968 2.52859 R4 2.04649 0.00655 0.01643 0.00000 0.01643 2.06292 R5 2.84410 0.00030 0.00377 0.00000 0.00377 2.84787 R6 2.05878 0.00640 0.01692 0.00000 0.01692 2.07571 R7 2.06973 0.00401 0.01202 0.00000 0.01202 2.08175 R8 2.96850 -0.01286 -0.04353 0.00000 -0.04353 2.92498 R9 2.05234 0.00963 0.02503 0.00000 0.02503 2.07737 R10 2.07383 0.00139 0.00534 0.00000 0.00534 2.07918 R11 2.91191 -0.01427 -0.04387 0.00000 -0.04387 2.86804 R12 2.04666 0.00592 0.01558 0.00000 0.01558 2.06223 R13 2.61869 -0.05275 -0.08785 0.00000 -0.08785 2.53083 R14 2.02027 0.01215 0.03162 0.00000 0.03162 2.05190 R15 2.04171 0.00628 0.01438 0.00000 0.01438 2.05609 A1 2.03942 -0.00191 -0.00976 0.00000 -0.00976 2.02966 A2 2.11983 0.00135 0.00411 0.00000 0.00411 2.12394 A3 2.12389 0.00057 0.00568 0.00000 0.00568 2.12958 A4 2.05338 0.00482 0.02748 0.00000 0.02749 2.08087 A5 2.20079 -0.00307 -0.01510 0.00000 -0.01509 2.18570 A6 2.02817 -0.00172 -0.01159 0.00000 -0.01159 2.01658 A7 1.90412 0.00252 0.01235 0.00000 0.01235 1.91646 A8 1.90152 0.00310 0.01056 0.00000 0.01057 1.91210 A9 1.98527 -0.00548 -0.01434 0.00000 -0.01434 1.97093 A10 1.85066 0.00012 0.01027 0.00000 0.01027 1.86094 A11 1.90168 0.00058 0.00872 0.00000 0.00872 1.91040 A12 1.91576 -0.00045 -0.02616 0.00000 -0.02616 1.88960 A13 1.83148 0.00847 0.06699 0.00000 0.06697 1.89845 A14 1.93836 -0.00153 -0.03385 0.00000 -0.03383 1.90453 A15 2.01604 -0.01053 -0.04522 0.00000 -0.04521 1.97083 A16 1.84155 -0.00117 0.00692 0.00000 0.00690 1.84845 A17 1.92875 -0.00124 -0.00816 0.00000 -0.00819 1.92056 A18 1.89919 0.00662 0.01762 0.00000 0.01768 1.91687 A19 1.95027 0.01200 0.07123 0.00000 0.07141 2.02169 A20 2.20415 -0.00679 -0.01732 0.00000 -0.01714 2.18701 A21 2.11536 -0.00461 -0.04106 0.00000 -0.04088 2.07448 A22 2.15951 -0.00557 -0.03430 0.00000 -0.03367 2.12584 A23 2.10232 0.00243 0.02774 0.00000 0.02837 2.13069 A24 1.97528 0.00668 0.05073 0.00000 0.05137 2.02665 D1 -3.14062 0.00010 0.00039 0.00000 0.00040 -3.14022 D2 -0.04509 0.00091 0.03721 0.00000 0.03720 -0.00789 D3 -0.00863 0.00101 0.01332 0.00000 0.01333 0.00470 D4 3.08691 0.00181 0.05014 0.00000 0.05013 3.13704 D5 0.12021 -0.00192 -0.07616 0.00000 -0.07617 0.04404 D6 2.13322 0.00128 -0.05093 0.00000 -0.05094 2.08228 D7 -2.00675 -0.00078 -0.08656 0.00000 -0.08657 -2.09332 D8 -3.06686 -0.00098 -0.03966 0.00000 -0.03965 -3.10651 D9 -1.05385 0.00223 -0.01443 0.00000 -0.01442 -1.06827 D10 1.08937 0.00016 -0.05006 0.00000 -0.05005 1.03932 D11 1.02482 0.00147 0.02510 0.00000 0.02510 1.04992 D12 -0.95677 -0.00100 -0.00222 0.00000 -0.00224 -0.95901 D13 -3.13006 -0.00037 0.03406 0.00000 0.03409 -3.09596 D14 -1.10349 0.00153 0.01267 0.00000 0.01266 -1.09083 D15 -3.08508 -0.00095 -0.01466 0.00000 -0.01468 -3.09976 D16 1.02482 -0.00031 0.02162 0.00000 0.02165 1.04647 D17 -3.12298 0.00131 0.01008 0.00000 0.01007 -3.11291 D18 1.17861 -0.00117 -0.01724 0.00000 -0.01727 1.16134 D19 -0.99467 -0.00053 0.01903 0.00000 0.01906 -0.97561 D20 -0.26363 -0.00119 0.14857 0.00000 0.14850 -0.11514 D21 3.05279 -0.00486 -0.02456 0.00000 -0.02446 3.02833 D22 1.81171 0.00166 0.19812 0.00000 0.19803 2.00974 D23 -1.15505 -0.00201 0.02499 0.00000 0.02507 -1.12998 D24 -2.45714 0.00338 0.21206 0.00000 0.21197 -2.24517 D25 0.85929 -0.00029 0.03893 0.00000 0.03901 0.89829 D26 2.87402 0.00933 0.26148 0.00000 0.26160 3.13562 D27 0.07609 -0.00484 -0.08299 0.00000 -0.08287 -0.00677 D28 -0.07754 0.00387 0.07362 0.00000 0.07350 -0.00405 D29 -2.87547 -0.01029 -0.27085 0.00000 -0.27097 3.13674 Item Value Threshold Converged? Maximum Force 0.052750 0.000450 NO RMS Force 0.008877 0.000300 NO Maximum Displacement 0.324233 0.001800 NO RMS Displacement 0.090628 0.001200 NO Predicted change in Energy=-2.346472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868304 0.630274 -0.086816 2 1 0 2.688307 1.473507 -0.749834 3 1 0 3.844367 0.591087 0.387377 4 6 0 1.937500 -0.306859 0.127253 5 1 0 2.160756 -1.135503 0.801940 6 6 0 0.561168 -0.321342 -0.486451 7 1 0 0.450573 0.529388 -1.172414 8 1 0 0.437210 -1.232950 -1.092384 9 6 0 -0.570156 -0.282926 0.569205 10 1 0 -0.471771 0.639008 1.159807 11 1 0 -0.429411 -1.112032 1.278664 12 6 0 -1.955427 -0.361214 -0.045867 13 1 0 -1.994831 -0.320764 -1.135693 14 6 0 -3.101196 -0.471405 0.638739 15 1 0 -4.064128 -0.517547 0.139111 16 1 0 -3.122582 -0.520619 1.725450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087674 0.000000 3 H 1.085861 1.846182 0.000000 4 C 1.338073 2.121956 2.123703 0.000000 5 H 2.099638 3.081111 2.446942 1.091649 0.000000 6 C 2.527480 2.795634 3.517882 1.507028 2.209410 7 H 2.652192 2.465236 3.735584 2.144620 3.097525 8 H 3.223816 3.536904 4.138300 2.143836 2.562923 9 C 3.617638 3.929695 4.503884 2.546415 2.870354 10 H 3.565142 3.785394 4.384973 2.786650 3.194864 11 H 3.971786 4.529898 4.686170 2.752511 2.633777 12 C 4.924744 5.042423 5.893402 3.897154 4.273320 13 H 5.065046 5.029918 6.103068 4.130188 4.656943 14 C 6.113514 6.263318 7.030854 5.067262 5.306203 15 H 7.030445 7.095767 7.989681 6.005337 6.290500 16 H 6.363928 6.623444 7.180857 5.310778 5.398575 6 7 8 9 10 6 C 0.000000 7 H 1.098416 0.000000 8 H 1.101612 1.764205 0.000000 9 C 1.547831 2.176001 2.162917 0.000000 10 H 2.167810 2.510376 3.066404 1.099296 0.000000 11 H 2.173032 3.078379 2.527355 1.100253 1.755580 12 C 2.555182 2.801985 2.753149 1.517702 2.157621 13 H 2.637167 2.589229 2.597841 2.222118 2.917223 14 C 3.834251 4.110587 4.012113 2.539000 2.901448 15 H 4.671530 4.816503 4.721274 3.528154 3.909536 16 H 4.301423 4.718853 4.595620 2.812167 2.948133 11 12 13 14 15 11 H 0.000000 12 C 2.155652 0.000000 13 H 2.984252 1.091288 0.000000 14 C 2.821053 1.339259 2.096508 0.000000 15 H 3.855277 2.122564 2.438410 1.085816 0.000000 16 H 2.793306 2.127258 3.081867 1.088035 1.844719 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002034 -0.009878 -0.417677 2 1 0 -3.001306 0.789769 -1.154968 3 1 0 -3.913953 -0.594653 -0.343280 4 6 0 -1.937668 -0.254069 0.355586 5 1 0 -1.981901 -1.067981 1.081732 6 6 0 -0.637152 0.505998 0.309894 7 1 0 -0.708082 1.321243 -0.422815 8 1 0 -0.450692 0.976853 1.288198 9 6 0 0.574820 -0.392970 -0.034722 10 1 0 0.410727 -0.844239 -1.023601 11 1 0 0.615367 -1.231499 0.676462 12 6 0 1.892586 0.359797 -0.018753 13 1 0 1.821433 1.440256 0.117092 14 6 0 3.103141 -0.195827 -0.158227 15 1 0 4.011121 0.399443 -0.143323 16 1 0 3.235129 -1.267497 -0.292099 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9029826 1.2906237 1.2660924 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.1956963310 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4908259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556676164 A.U. after 13 cycles Convg = 0.4020D-08 -V/T = 2.0061 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 -0.000013831 0.000029791 0.000016333 2 1 0.000014940 0.000070880 -0.000033949 3 1 0.000048358 -0.000024110 0.000022945 4 6 -0.000144127 -0.000001249 -0.000030906 5 1 0.000021863 -0.000062659 0.000061647 6 6 -0.000220764 -0.000194423 0.000206596 7 1 -0.000020137 0.000054367 -0.000051316 8 1 0.000026410 -0.000063855 -0.000027726 9 6 -0.000057818 -0.000308511 -0.000107100 10 1 0.000207727 0.000336260 -0.000128282 11 1 -0.000205243 0.000213960 0.000127166 12 6 -0.001109610 -0.000416429 0.000849418 13 1 -0.000100158 0.000500935 -0.000007766 14 6 0.001422688 -0.000197656 -0.000822055 15 1 0.000004585 0.000055787 -0.000103225 16 1 0.000125117 0.000006912 0.000028222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422688 RMS 0.000345356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001770091 RMS 0.000243294 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 7 6 8 ITU= 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00316 0.00179 0.00468 0.00532 0.01706 Eigenvalues --- 0.02675 0.03136 0.03185 0.03202 0.03955 Eigenvalues --- 0.03987 0.05261 0.05369 0.08996 0.09387 Eigenvalues --- 0.10057 0.12932 0.14934 0.15897 0.15996 Eigenvalues --- 0.15999 0.16001 0.16076 0.21429 0.21610 Eigenvalues --- 0.21973 0.22091 0.27381 0.28421 0.31448 Eigenvalues --- 0.34525 0.35176 0.35513 0.35582 0.36293 Eigenvalues --- 0.36558 0.36722 0.36903 0.37176 0.37247 Eigenvalues --- 0.59613 0.67137 RFO step: Lambda=-3.25916361D-03 EMin=-3.15860760D-03 Mixed 1 eigenvectors in step. Raw Step.Grad= 3.42D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -7.85D-06. Quartic linear search produced a step of -0.00024. Iteration 1 RMS(Cart)= 0.11160779 RMS(Int)= 0.01531215 Iteration 2 RMS(Cart)= 0.02445268 RMS(Int)= 0.00042468 Iteration 3 RMS(Cart)= 0.00052592 RMS(Int)= 0.00030378 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00030378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05541 0.00008 0.00000 -0.00320 -0.00320 2.05221 R2 2.05198 0.00005 0.00000 -0.00363 -0.00363 2.04835 R3 2.52859 0.00009 0.00000 -0.01596 -0.01596 2.51263 R4 2.06292 0.00009 0.00000 -0.00304 -0.00304 2.05988 R5 2.84787 -0.00006 0.00000 -0.00381 -0.00381 2.84406 R6 2.07571 0.00008 0.00000 -0.00332 -0.00332 2.07238 R7 2.08175 0.00006 0.00000 -0.00189 -0.00189 2.07986 R8 2.92498 -0.00031 0.00000 0.00640 0.00640 2.93138 R9 2.07737 0.00023 0.00000 -0.00104 -0.00104 2.07633 R10 2.07918 -0.00010 0.00000 -0.00566 -0.00566 2.07352 R11 2.86804 -0.00030 0.00000 0.00655 0.00655 2.87459 R12 2.06223 0.00003 0.00000 -0.00408 -0.00408 2.05815 R13 2.53083 -0.00177 0.00000 -0.00147 -0.00147 2.52936 R14 2.05190 0.00004 0.00000 -0.01091 -0.01091 2.04098 R15 2.05609 0.00003 0.00000 -0.00377 -0.00377 2.05232 A1 2.02966 -0.00001 0.00000 0.00387 0.00387 2.03353 A2 2.12394 0.00005 0.00000 0.00093 0.00093 2.12487 A3 2.12958 -0.00004 0.00000 -0.00481 -0.00481 2.12477 A4 2.08087 -0.00002 0.00000 -0.01269 -0.01269 2.06817 A5 2.18570 0.00002 0.00000 0.00660 0.00659 2.19230 A6 2.01658 0.00000 0.00000 0.00614 0.00613 2.02271 A7 1.91646 0.00004 0.00000 -0.00131 -0.00132 1.91515 A8 1.91210 0.00002 0.00000 -0.00616 -0.00617 1.90593 A9 1.97093 -0.00011 0.00000 -0.00030 -0.00030 1.97063 A10 1.86094 -0.00001 0.00000 0.00145 0.00144 1.86238 A11 1.91040 0.00001 0.00000 -0.00353 -0.00353 1.90687 A12 1.88960 0.00007 0.00000 0.01009 0.01009 1.89969 A13 1.89845 -0.00007 0.00000 -0.02982 -0.02983 1.86862 A14 1.90453 0.00011 0.00000 0.01573 0.01582 1.92036 A15 1.97083 -0.00011 0.00000 0.01173 0.01174 1.98257 A16 1.84845 0.00000 0.00000 0.00655 0.00674 1.85519 A17 1.92056 0.00011 0.00000 0.02230 0.02244 1.94300 A18 1.91687 -0.00004 0.00000 -0.02682 -0.02681 1.89006 A19 2.02169 0.00015 0.00000 -0.01816 -0.01931 2.00238 A20 2.18701 -0.00017 0.00000 0.00290 0.00171 2.18873 A21 2.07448 0.00002 0.00000 0.01541 0.01418 2.08866 A22 2.12584 -0.00004 0.00000 0.01770 0.01736 2.14320 A23 2.13069 -0.00011 0.00000 -0.01387 -0.01421 2.11649 A24 2.02665 0.00015 0.00000 -0.00386 -0.00420 2.02245 D1 -3.14022 0.00001 0.00000 -0.00393 -0.00391 3.13906 D2 -0.00789 0.00000 0.00000 0.00332 0.00330 -0.00459 D3 0.00470 0.00002 0.00000 -0.00108 -0.00106 0.00365 D4 3.13704 0.00001 0.00000 0.00617 0.00615 -3.14000 D5 0.04404 0.00000 0.00000 -0.04428 -0.04430 -0.00026 D6 2.08228 0.00001 0.00000 -0.04688 -0.04689 2.03539 D7 -2.09332 0.00004 0.00000 -0.03857 -0.03859 -2.13191 D8 -3.10651 -0.00001 0.00000 -0.03736 -0.03735 3.13933 D9 -1.06827 0.00001 0.00000 -0.03996 -0.03994 -1.10821 D10 1.03932 0.00003 0.00000 -0.03165 -0.03164 1.00768 D11 1.04992 -0.00001 0.00000 0.01201 0.01203 1.06196 D12 -0.95901 -0.00004 0.00000 0.01195 0.01200 -0.94701 D13 -3.09596 0.00000 0.00000 0.02698 0.02691 -3.06906 D14 -1.09083 0.00001 0.00000 0.01647 0.01649 -1.07434 D15 -3.09976 -0.00002 0.00000 0.01640 0.01645 -3.08331 D16 1.04647 0.00002 0.00000 0.03143 0.03136 1.07783 D17 -3.11291 -0.00002 0.00000 0.01107 0.01110 -3.10182 D18 1.16134 -0.00004 0.00000 0.01101 0.01106 1.17240 D19 -0.97561 0.00000 0.00000 0.02604 0.02597 -0.94964 D20 -0.11514 -0.00026 0.00000 -0.17611 -0.17655 -0.29168 D21 3.02833 -0.00018 0.00000 -0.26825 -0.26800 2.76033 D22 2.00974 -0.00034 0.00000 -0.19026 -0.19050 1.81924 D23 -1.12998 -0.00027 0.00000 -0.28240 -0.28195 -1.41193 D24 -2.24517 -0.00030 0.00000 -0.18501 -0.18536 -2.43053 D25 0.89829 -0.00022 0.00000 -0.27716 -0.27681 0.62148 D26 3.13562 -0.00008 0.00000 0.05946 0.05992 -3.08765 D27 -0.00677 -0.00005 0.00000 0.00890 0.00937 0.00259 D28 -0.00405 0.00000 0.00000 -0.03520 -0.03566 -0.03971 D29 3.13674 0.00003 0.00000 -0.08576 -0.08621 3.05053 Item Value Threshold Converged? Maximum Force 0.001770 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.573082 0.001800 NO RMS Displacement 0.132755 0.001200 NO Predicted change in Energy=-9.115984D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.899276 0.558028 -0.113957 2 1 0 2.776305 1.360195 -0.835595 3 1 0 3.864691 0.490103 0.374190 4 6 0 1.919131 -0.300201 0.151869 5 1 0 2.101036 -1.086880 0.884149 6 6 0 0.550307 -0.288291 -0.473618 7 1 0 0.477079 0.540204 -1.188387 8 1 0 0.406963 -1.215782 -1.048561 9 6 0 -0.589854 -0.165029 0.570947 10 1 0 -0.442328 0.787492 1.098372 11 1 0 -0.493379 -0.953968 1.327415 12 6 0 -1.982508 -0.252072 -0.034763 13 1 0 -2.020669 -0.101746 -1.112790 14 6 0 -3.096681 -0.586066 0.627506 15 1 0 -4.057872 -0.682005 0.144393 16 1 0 -3.072813 -0.823881 1.686920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085982 0.000000 3 H 1.083941 1.845326 0.000000 4 C 1.329626 2.113468 2.111685 0.000000 5 H 2.083057 3.066217 2.420209 1.090041 0.000000 6 C 2.522551 2.793492 3.508535 1.505009 2.210438 7 H 2.649860 2.466433 3.730962 2.140579 3.095165 8 H 3.198674 3.506394 4.109763 2.136814 2.573299 9 C 3.628489 3.954200 4.506760 2.547332 2.861606 10 H 3.562122 3.798396 4.377590 2.766845 3.166680 11 H 3.984193 4.552450 4.689004 2.762159 2.635363 12 C 4.949176 5.087931 5.908283 3.906396 4.268095 13 H 5.063480 5.022457 6.099087 4.142556 4.684731 14 C 6.149001 6.357717 7.048618 5.046416 5.228091 15 H 7.071515 7.199787 8.012094 5.989189 6.216374 16 H 6.388949 6.733903 7.181836 5.248821 5.242358 6 7 8 9 10 6 C 0.000000 7 H 1.096659 0.000000 8 H 1.100612 1.762939 0.000000 9 C 1.551218 2.175077 2.172679 0.000000 10 H 2.147973 2.477040 3.056751 1.098744 0.000000 11 H 2.185435 3.082791 2.554295 1.097258 1.757200 12 C 2.570809 2.829862 2.768771 1.521166 2.176429 13 H 2.655797 2.580031 2.671816 2.210477 2.858521 14 C 3.821213 4.163857 3.934623 2.542568 3.025552 15 H 4.666075 4.882199 4.652182 3.532189 4.017668 16 H 4.252267 4.767583 4.443566 2.800815 3.140440 11 12 13 14 15 11 H 0.000000 12 C 2.136747 0.000000 13 H 3.002249 1.089127 0.000000 14 C 2.720736 1.338481 2.102617 0.000000 15 H 3.765516 2.126987 2.463210 1.080042 0.000000 16 H 2.607613 2.116582 3.076826 1.086040 1.835718 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.028971 0.034539 -0.326132 2 1 0 -3.085740 0.947817 -0.910989 3 1 0 -3.924588 -0.575120 -0.292745 4 6 0 -1.920943 -0.314145 0.320859 5 1 0 -1.923349 -1.241243 0.894157 6 6 0 -0.633251 0.464744 0.336223 7 1 0 -0.741958 1.371788 -0.270501 8 1 0 -0.422437 0.795372 1.364615 9 6 0 0.575554 -0.356676 -0.183718 10 1 0 0.352641 -0.635899 -1.222748 11 1 0 0.660038 -1.296485 0.376278 12 6 0 1.902006 0.380904 -0.081510 13 1 0 1.815034 1.456917 0.062816 14 6 0 3.109860 -0.195332 -0.057582 15 1 0 4.023901 0.366821 0.064911 16 1 0 3.220926 -1.274171 -0.114635 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6780148 1.2873180 1.2579013 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.2851160231 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4908264. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556512398 A.U. after 13 cycles Convg = 0.9816D-08 -V/T = 2.0059 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 0.005737365 0.006037118 -0.002316057 2 1 0.000292051 0.001253817 -0.000634210 3 1 0.001465570 0.000425905 0.000252431 4 6 -0.005530337 -0.005786964 0.002807555 5 1 -0.001148145 -0.001500625 0.000711184 6 6 -0.002321127 -0.002442310 0.000534175 7 1 -0.000298529 0.000747205 -0.001003772 8 1 -0.000829776 -0.000578975 -0.000214380 9 6 -0.001631585 0.000175075 -0.000350546 10 1 -0.002410115 0.001161445 0.000832394 11 1 0.002355051 -0.000122397 0.001563907 12 6 0.004962704 -0.004300301 -0.001628134 13 1 -0.002734518 0.004197363 -0.001110655 14 6 0.005769540 -0.001844400 0.001276533 15 1 -0.003080435 0.001262824 -0.002763862 16 1 -0.000597713 0.001315222 0.002043437 ------------------------------------------------------------------- Cartesian Forces: Max 0.006037118 RMS 0.002596687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011041869 RMS 0.001992546 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 7 6 9 8 ITU= 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.65285. Iteration 1 RMS(Cart)= 0.08620021 RMS(Int)= 0.00313624 Iteration 2 RMS(Cart)= 0.00488558 RMS(Int)= 0.00006938 Iteration 3 RMS(Cart)= 0.00000885 RMS(Int)= 0.00006881 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05221 0.00131 0.00209 0.00000 0.00209 2.05430 R2 2.04835 0.00139 0.00237 0.00000 0.00237 2.05072 R3 2.51263 0.01104 0.01042 0.00000 0.01042 2.52305 R4 2.05988 0.00137 0.00198 0.00000 0.00198 2.06186 R5 2.84406 0.00109 0.00249 0.00000 0.00249 2.84655 R6 2.07238 0.00124 0.00217 0.00000 0.00217 2.07455 R7 2.07986 0.00071 0.00123 0.00000 0.00123 2.08109 R8 2.93138 -0.00188 -0.00418 0.00000 -0.00418 2.92720 R9 2.07633 0.00108 0.00068 0.00000 0.00068 2.07701 R10 2.07352 0.00137 0.00370 0.00000 0.00370 2.07721 R11 2.87459 -0.00312 -0.00427 0.00000 -0.00427 2.87031 R12 2.05815 0.00178 0.00267 0.00000 0.00267 2.06082 R13 2.52936 -0.00165 0.00096 0.00000 0.00096 2.53032 R14 2.04098 0.00387 0.00712 0.00000 0.00712 2.04811 R15 2.05232 0.00169 0.00246 0.00000 0.00246 2.05478 A1 2.03353 -0.00083 -0.00253 0.00000 -0.00252 2.03101 A2 2.12487 0.00028 -0.00061 0.00000 -0.00061 2.12426 A3 2.12477 0.00055 0.00314 0.00000 0.00314 2.12791 A4 2.06817 0.00192 0.00829 0.00000 0.00829 2.07646 A5 2.19230 -0.00079 -0.00431 0.00000 -0.00430 2.18799 A6 2.02271 -0.00113 -0.00400 0.00000 -0.00400 2.01871 A7 1.91515 0.00027 0.00086 0.00000 0.00086 1.91601 A8 1.90593 0.00078 0.00403 0.00000 0.00403 1.90996 A9 1.97063 -0.00071 0.00020 0.00000 0.00020 1.97083 A10 1.86238 -0.00012 -0.00094 0.00000 -0.00094 1.86144 A11 1.90687 0.00016 0.00230 0.00000 0.00230 1.90917 A12 1.89969 -0.00035 -0.00659 0.00000 -0.00659 1.89311 A13 1.86862 0.00371 0.01947 0.00000 0.01948 1.88809 A14 1.92036 -0.00122 -0.01033 0.00000 -0.01035 1.91001 A15 1.98257 -0.00338 -0.00766 0.00000 -0.00766 1.97490 A16 1.85519 -0.00086 -0.00440 0.00000 -0.00445 1.85075 A17 1.94300 -0.00164 -0.01465 0.00000 -0.01468 1.92832 A18 1.89006 0.00345 0.01750 0.00000 0.01750 1.90756 A19 2.00238 0.00289 0.01260 0.00000 0.01287 2.01525 A20 2.18873 -0.00145 -0.00112 0.00000 -0.00085 2.18788 A21 2.08866 -0.00128 -0.00925 0.00000 -0.00898 2.07968 A22 2.14320 -0.00217 -0.01133 0.00000 -0.01125 2.13195 A23 2.11649 0.00150 0.00928 0.00000 0.00935 2.12584 A24 2.02245 0.00078 0.00274 0.00000 0.00282 2.02527 D1 3.13906 0.00021 0.00255 0.00000 0.00255 -3.14158 D2 -0.00459 0.00013 -0.00215 0.00000 -0.00215 -0.00674 D3 0.00365 0.00007 0.00069 0.00000 0.00069 0.00433 D4 -3.14000 -0.00001 -0.00402 0.00000 -0.00401 3.13918 D5 -0.00026 -0.00001 0.02892 0.00000 0.02893 0.02867 D6 2.03539 0.00044 0.03061 0.00000 0.03061 2.06600 D7 -2.13191 0.00007 0.02520 0.00000 0.02520 -2.10671 D8 3.13933 -0.00008 0.02438 0.00000 0.02438 -3.11948 D9 -1.10821 0.00037 0.02607 0.00000 0.02607 -1.08214 D10 1.00768 0.00000 0.02066 0.00000 0.02065 1.02833 D11 1.06196 0.00050 -0.00786 0.00000 -0.00786 1.05410 D12 -0.94701 0.00011 -0.00783 0.00000 -0.00784 -0.95486 D13 -3.06906 -0.00111 -0.01757 0.00000 -0.01755 -3.08661 D14 -1.07434 0.00053 -0.01076 0.00000 -0.01077 -1.08511 D15 -3.08331 0.00013 -0.01074 0.00000 -0.01075 -3.09406 D16 1.07783 -0.00108 -0.02047 0.00000 -0.02046 1.05737 D17 -3.10182 0.00078 -0.00724 0.00000 -0.00725 -3.10906 D18 1.17240 0.00038 -0.00722 0.00000 -0.00723 1.16517 D19 -0.94964 -0.00083 -0.01695 0.00000 -0.01694 -0.96658 D20 -0.29168 -0.00254 0.11526 0.00000 0.11536 -0.17633 D21 2.76033 -0.00040 0.17496 0.00000 0.17491 2.93524 D22 1.81924 -0.00134 0.12437 0.00000 0.12442 1.94366 D23 -1.41193 0.00080 0.18407 0.00000 0.18397 -1.22796 D24 -2.43053 -0.00122 0.12101 0.00000 0.12109 -2.30944 D25 0.62148 0.00091 0.18072 0.00000 0.18064 0.80212 D26 -3.08765 -0.00232 -0.03912 0.00000 -0.03922 -3.12687 D27 0.00259 0.00036 -0.00611 0.00000 -0.00622 -0.00363 D28 -0.03971 0.00011 0.02328 0.00000 0.02339 -0.01632 D29 3.05053 0.00279 0.05628 0.00000 0.05639 3.10692 Item Value Threshold Converged? Maximum Force 0.011042 0.000450 NO RMS Force 0.001993 0.000300 NO Maximum Displacement 0.371241 0.001800 NO RMS Displacement 0.086545 0.001200 NO Predicted change in Energy=-6.992315D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.880592 0.605538 -0.096416 2 1 0 2.721135 1.435249 -0.780455 3 1 0 3.852910 0.556134 0.382962 4 6 0 1.931885 -0.304713 0.135960 5 1 0 2.140015 -1.119326 0.831348 6 6 0 0.558411 -0.309841 -0.482559 7 1 0 0.461407 0.533314 -1.178876 8 1 0 0.428018 -1.227231 -1.077688 9 6 0 -0.576979 -0.241589 0.568942 10 1 0 -0.461968 0.691850 1.137709 11 1 0 -0.452323 -1.057156 1.295290 12 6 0 -1.964328 -0.323066 -0.043997 13 1 0 -2.001999 -0.244879 -1.131075 14 6 0 -3.102089 -0.511752 0.636289 15 1 0 -4.065177 -0.575003 0.143230 16 1 0 -3.110826 -0.627429 1.717426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087086 0.000000 3 H 1.085194 1.845886 0.000000 4 C 1.335141 2.119010 2.119529 0.000000 5 H 2.093886 3.075950 2.437668 1.091090 0.000000 6 C 2.525777 2.794899 3.514649 1.506327 2.209771 7 H 2.651300 2.465481 3.733919 2.143219 3.096764 8 H 3.215129 3.526405 4.128410 2.141400 2.566514 9 C 3.621480 3.938301 4.504982 2.546734 2.867287 10 H 3.564158 3.790006 4.382492 2.779779 3.185049 11 H 3.976143 4.537801 4.687225 2.755842 2.634260 12 C 4.933386 5.058420 5.898775 3.900410 4.271521 13 H 5.062945 5.025312 6.100318 4.133328 4.666052 14 C 6.130062 6.301422 7.041062 5.063011 5.280800 15 H 7.049455 7.137811 8.002065 6.003154 6.266914 16 H 6.380228 6.671268 7.188548 5.294724 5.347750 6 7 8 9 10 6 C 0.000000 7 H 1.097806 0.000000 8 H 1.101265 1.763766 0.000000 9 C 1.549007 2.175681 2.166310 0.000000 10 H 2.160978 2.498864 3.063157 1.099105 0.000000 11 H 2.177340 3.079934 2.536720 1.099213 1.756117 12 C 2.560610 2.811677 2.758505 1.518905 2.164155 13 H 2.642062 2.583841 2.621612 2.218277 2.897678 14 C 3.832995 4.133460 3.988895 2.540414 2.944540 15 H 4.673274 4.844202 4.701579 3.529862 3.946773 16 H 4.289999 4.743072 4.549268 2.808606 3.015462 11 12 13 14 15 11 H 0.000000 12 C 2.149124 0.000000 13 H 2.991410 1.090538 0.000000 14 C 2.784422 1.338989 2.098809 0.000000 15 H 3.822621 2.124169 2.447354 1.083812 0.000000 16 H 2.725894 2.123606 3.080552 1.087342 1.841637 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.012813 0.008441 -0.386551 2 1 0 -3.033090 0.853087 -1.070596 3 1 0 -3.918872 -0.585889 -0.327606 4 6 0 -1.932355 -0.277301 0.343903 5 1 0 -1.961018 -1.136011 1.016416 6 6 0 -0.636747 0.490760 0.321425 7 1 0 -0.721607 1.342364 -0.366143 8 1 0 -0.442127 0.910270 1.320884 9 6 0 0.575167 -0.382449 -0.088686 10 1 0 0.391017 -0.771341 -1.100063 11 1 0 0.631941 -1.261365 0.569002 12 6 0 1.895266 0.367221 -0.039647 13 1 0 1.817114 1.445504 0.103426 14 6 0 3.108295 -0.193441 -0.123973 15 1 0 4.019086 0.391491 -0.069547 16 1 0 3.236684 -1.267494 -0.234599 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2429759 1.2885807 1.2619387 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.2100478916 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4908259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556740941 A.U. after 12 cycles Convg = 0.9617D-08 -V/T = 2.0060 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 0.001853194 0.002184636 -0.000678471 2 1 0.000098768 0.000487654 -0.000224178 3 1 0.000530475 0.000148317 0.000107651 4 6 -0.001888250 -0.002095350 0.000827433 5 1 -0.000355668 -0.000575188 0.000263202 6 6 -0.000959208 -0.000977064 0.000346261 7 1 -0.000125954 0.000303497 -0.000355505 8 1 -0.000263369 -0.000249492 -0.000093021 9 6 -0.000478132 -0.000082866 -0.000305569 10 1 -0.000682251 0.000601713 0.000199297 11 1 0.000657141 0.000147705 0.000602920 12 6 0.000761828 -0.001907665 0.000216220 13 1 -0.000940967 0.001827493 -0.000456328 14 6 0.002894520 -0.000824767 -0.000035592 15 1 -0.000998264 0.000486010 -0.001077748 16 1 -0.000103865 0.000525366 0.000663427 ------------------------------------------------------------------- Cartesian Forces: Max 0.002894520 RMS 0.000954272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003828249 RMS 0.000737642 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 7 6 9 8 10 ITU= 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00834 0.00086 0.00378 0.00814 0.01660 Eigenvalues --- 0.01703 0.03092 0.03177 0.03197 0.03892 Eigenvalues --- 0.03966 0.05223 0.05330 0.06935 0.09411 Eigenvalues --- 0.09588 0.12407 0.14123 0.15551 0.15946 Eigenvalues --- 0.16000 0.16003 0.16032 0.21130 0.21682 Eigenvalues --- 0.21872 0.22251 0.24342 0.28256 0.28571 Eigenvalues --- 0.31687 0.34852 0.35226 0.35540 0.35956 Eigenvalues --- 0.36458 0.36732 0.37019 0.37105 0.37221 Eigenvalues --- 0.37630 0.63395 RFO step: Lambda=-8.46434422D-03 EMin=-8.33580382D-03 Mixed 1 eigenvectors in step. Raw Step.Grad= 6.17D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.12D-04. Quartic linear search produced a step of 0.05232. Iteration 1 RMS(Cart)= 0.11182926 RMS(Int)= 0.00787112 Iteration 2 RMS(Cart)= 0.01217945 RMS(Int)= 0.00095363 Iteration 3 RMS(Cart)= 0.00010088 RMS(Int)= 0.00095117 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00095117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05430 0.00050 -0.00006 -0.00639 -0.00645 2.04785 R2 2.05072 0.00051 -0.00007 -0.00450 -0.00457 2.04615 R3 2.52305 0.00383 -0.00029 0.03150 0.03121 2.55426 R4 2.06186 0.00053 -0.00006 -0.00701 -0.00707 2.05480 R5 2.84655 0.00033 -0.00007 0.01926 0.01920 2.86574 R6 2.07455 0.00047 -0.00006 -0.00800 -0.00806 2.06649 R7 2.08109 0.00029 -0.00003 -0.00707 -0.00711 2.07398 R8 2.92720 -0.00090 0.00012 0.02539 0.02550 2.95270 R9 2.07701 0.00054 -0.00002 -0.01596 -0.01598 2.06103 R10 2.07721 0.00036 -0.00010 0.00824 0.00814 2.08535 R11 2.87031 -0.00121 0.00012 -0.00241 -0.00229 2.86802 R12 2.06082 0.00062 -0.00007 0.00305 0.00298 2.06379 R13 2.53032 -0.00177 -0.00003 0.17380 0.17377 2.70409 R14 2.04811 0.00135 -0.00020 0.00590 0.00570 2.05381 R15 2.05478 0.00061 -0.00007 0.00458 0.00451 2.05929 A1 2.03101 -0.00030 0.00007 -0.01903 -0.01897 2.01204 A2 2.12426 0.00013 0.00002 0.01206 0.01207 2.13633 A3 2.12791 0.00016 -0.00009 0.00695 0.00685 2.13476 A4 2.07646 0.00064 -0.00023 0.01057 0.01034 2.08681 A5 2.18799 -0.00025 0.00012 0.01349 0.01360 2.20160 A6 2.01871 -0.00038 0.00011 -0.02405 -0.02394 1.99477 A7 1.91601 0.00011 -0.00002 -0.01671 -0.01670 1.89931 A8 1.90996 0.00027 -0.00011 0.01897 0.01853 1.92849 A9 1.97083 -0.00029 -0.00001 0.00698 0.00672 1.97755 A10 1.86144 -0.00004 0.00003 -0.01792 -0.01773 1.84371 A11 1.90917 0.00005 -0.00006 -0.00889 -0.00894 1.90023 A12 1.89311 -0.00008 0.00018 0.01655 0.01641 1.90952 A13 1.88809 0.00121 -0.00054 0.03822 0.03538 1.92348 A14 1.91001 -0.00034 0.00029 0.00102 -0.00188 1.90813 A15 1.97490 -0.00120 0.00021 0.00374 0.00161 1.97652 A16 1.85075 -0.00028 0.00012 -0.01641 -0.01332 1.83743 A17 1.92832 -0.00048 0.00041 -0.13529 -0.13338 1.79495 A18 1.90756 0.00114 -0.00049 0.10683 0.10625 2.01382 A19 2.01525 0.00107 -0.00034 -0.02995 -0.03041 1.98484 A20 2.18788 -0.00060 0.00005 -0.00110 -0.00118 2.18669 A21 2.07968 -0.00045 0.00027 0.03183 0.03198 2.11165 A22 2.13195 -0.00080 0.00032 0.00036 0.00013 2.13208 A23 2.12584 0.00044 -0.00025 0.03731 0.03651 2.16235 A24 2.02527 0.00037 -0.00007 -0.03862 -0.03923 1.98603 D1 -3.14158 0.00007 -0.00007 0.00202 0.00194 -3.13964 D2 -0.00674 0.00004 0.00006 0.00364 0.00371 -0.00302 D3 0.00433 0.00004 -0.00002 0.00935 0.00932 0.01365 D4 3.13918 0.00000 0.00011 0.01098 0.01110 -3.13291 D5 0.02867 -0.00001 -0.00080 0.02038 0.01963 0.04829 D6 2.06600 0.00016 -0.00085 0.00010 -0.00086 2.06514 D7 -2.10671 0.00005 -0.00070 0.03917 0.03855 -2.06817 D8 -3.11948 -0.00004 -0.00068 0.02208 0.02143 -3.09804 D9 -1.08214 0.00013 -0.00073 0.00180 0.00095 -1.08119 D10 1.02833 0.00002 -0.00057 0.04086 0.04035 1.06868 D11 1.05410 0.00016 0.00022 -0.02579 -0.02521 1.02888 D12 -0.95486 0.00002 0.00022 -0.02766 -0.02782 -0.98267 D13 -3.08661 -0.00038 0.00049 -0.16830 -0.16798 3.02860 D14 -1.08511 0.00018 0.00030 -0.00265 -0.00195 -1.08706 D15 -3.09406 0.00004 0.00030 -0.00452 -0.00455 -3.09861 D16 1.05737 -0.00036 0.00057 -0.14516 -0.14472 0.91266 D17 -3.10906 0.00025 0.00020 0.01435 0.01505 -3.09401 D18 1.16517 0.00011 0.00020 0.01248 0.01245 1.17762 D19 -0.96658 -0.00029 0.00047 -0.12816 -0.12771 -1.09430 D20 -0.17633 -0.00109 -0.00320 -0.15577 -0.15867 -0.33500 D21 2.93524 -0.00027 -0.00487 -0.12435 -0.12932 2.80592 D22 1.94366 -0.00072 -0.00346 -0.20248 -0.20320 1.74046 D23 -1.22796 0.00010 -0.00513 -0.17106 -0.17385 -1.40181 D24 -2.30944 -0.00067 -0.00336 -0.23720 -0.24301 -2.55245 D25 0.80212 0.00015 -0.00503 -0.20578 -0.21365 0.58847 D26 -3.12687 -0.00086 0.00108 0.04090 0.04168 -3.08519 D27 -0.00363 0.00009 0.00016 -0.02403 -0.02412 -0.02775 D28 -0.01632 0.00001 -0.00064 0.07239 0.07201 0.05568 D29 3.10692 0.00096 -0.00156 0.00746 0.00620 3.11312 Item Value Threshold Converged? Maximum Force 0.003828 0.000450 NO RMS Force 0.000738 0.000300 NO Maximum Displacement 0.562061 0.001800 NO RMS Displacement 0.115887 0.001200 NO Predicted change in Energy=-2.094725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.893110 0.641308 -0.132066 2 1 0 2.714003 1.440360 -0.841847 3 1 0 3.869848 0.648188 0.335206 4 6 0 1.967934 -0.305356 0.141526 5 1 0 2.196040 -1.085620 0.863668 6 6 0 0.582624 -0.404529 -0.467411 7 1 0 0.465074 0.391209 -1.208230 8 1 0 0.473598 -1.344592 -1.023206 9 6 0 -0.565473 -0.288059 0.586024 10 1 0 -0.497813 0.664292 1.113246 11 1 0 -0.428709 -1.060452 1.362209 12 6 0 -1.947645 -0.230612 -0.038228 13 1 0 -1.941952 0.052551 -1.092977 14 6 0 -3.174509 -0.511448 0.642607 15 1 0 -4.134008 -0.504733 0.132201 16 1 0 -3.233439 -0.822404 1.685365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083675 0.000000 3 H 1.082778 1.830019 0.000000 4 C 1.351657 2.138028 2.136360 0.000000 5 H 2.111794 3.091543 2.467184 1.087351 0.000000 6 C 2.558238 2.843694 3.543763 1.516485 2.199720 7 H 2.667591 2.508512 3.747095 2.136735 3.077342 8 H 3.254531 3.578863 4.165450 2.160938 2.567911 9 C 3.652557 3.972557 4.539994 2.572165 2.887758 10 H 3.612436 3.839327 4.436448 2.822121 3.222007 11 H 4.020364 4.581327 4.738330 2.793588 2.671794 12 C 4.919549 5.016862 5.895334 3.920415 4.326035 13 H 4.964656 4.864873 6.014275 4.115739 4.716659 14 C 6.224546 6.378693 7.145783 5.170907 5.405677 15 H 7.124861 7.185221 8.089014 6.105206 6.398593 16 H 6.555922 6.846821 7.378500 5.450235 5.497610 6 7 8 9 10 6 C 0.000000 7 H 1.093541 0.000000 8 H 1.097503 1.745656 0.000000 9 C 1.562503 2.177793 2.187590 0.000000 10 H 2.192761 2.528039 3.089285 1.090648 0.000000 11 H 2.191013 3.084368 2.566144 1.103521 1.743989 12 C 2.572295 2.752595 2.841399 1.517692 2.056394 13 H 2.640783 2.433463 2.791372 2.197670 2.706877 14 C 3.919135 4.181740 4.096065 2.619193 2.961177 15 H 4.755648 4.873502 4.823936 3.603796 3.943473 16 H 4.401295 4.850232 4.620731 2.934641 3.165633 11 12 13 14 15 11 H 0.000000 12 C 2.226437 0.000000 13 H 3.091378 1.092113 0.000000 14 C 2.891134 1.430944 2.202168 0.000000 15 H 3.943474 2.210062 2.572302 1.086829 0.000000 16 H 2.833304 2.230304 3.186326 1.089730 1.823255 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.028539 0.095460 -0.421787 2 1 0 -3.027932 1.041778 -0.949834 3 1 0 -3.945235 -0.475791 -0.497607 4 6 0 -1.965203 -0.336182 0.292341 5 1 0 -2.015319 -1.294857 0.802990 6 6 0 -0.647957 0.394925 0.465756 7 1 0 -0.710792 1.360706 -0.043312 8 1 0 -0.474824 0.629014 1.523934 9 6 0 0.576444 -0.395080 -0.098293 10 1 0 0.439605 -0.592710 -1.162122 11 1 0 0.620892 -1.389168 0.378751 12 6 0 1.868684 0.400210 -0.066402 13 1 0 1.718960 1.478440 0.021420 14 6 0 3.184488 -0.157315 -0.140058 15 1 0 4.078027 0.456314 -0.061023 16 1 0 3.389111 -1.225836 -0.202537 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4110819 1.2555278 1.2336774 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 207.5876764044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4908264. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.545035603 A.U. after 14 cycles Convg = 0.4285D-08 -V/T = 2.0073 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 -0.011851274 -0.011681302 0.002578436 2 1 -0.002426621 0.001325063 -0.002308611 3 1 0.001373079 -0.001355027 0.002376717 4 6 0.003943906 0.007676165 -0.004339713 5 1 0.002850919 -0.001288327 0.002304563 6 6 0.000084774 0.007991036 0.004789683 7 1 -0.001139975 0.003294938 -0.002245138 8 1 -0.000115993 -0.003265323 0.001949441 9 6 -0.000629289 0.003885292 -0.001442585 10 1 0.012174101 0.006389389 0.004324774 11 1 -0.006994976 -0.000109198 -0.004495616 12 6 -0.064588545 -0.029999443 0.040509856 13 1 -0.007181635 -0.000062510 0.001763548 14 6 0.064991899 0.010850556 -0.040956127 15 1 0.002351163 0.005048055 -0.003461408 16 1 0.007158466 0.001300634 -0.001347822 ------------------------------------------------------------------- Cartesian Forces: Max 0.064991899 RMS 0.016901345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.089031658 RMS 0.011632499 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 7 6 9 8 11 10 ITU= 0 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.97885. Iteration 1 RMS(Cart)= 0.11338020 RMS(Int)= 0.00832799 Iteration 2 RMS(Cart)= 0.01417427 RMS(Int)= 0.00008115 Iteration 3 RMS(Cart)= 0.00012443 RMS(Int)= 0.00001966 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04785 0.00289 0.00631 0.00000 0.00631 2.05416 R2 2.04615 0.00226 0.00447 0.00000 0.00447 2.05062 R3 2.55426 -0.01758 -0.03055 0.00000 -0.03055 2.52371 R4 2.05480 0.00306 0.00692 0.00000 0.00692 2.06171 R5 2.86574 -0.00568 -0.01879 0.00000 -0.01879 2.84695 R6 2.06649 0.00404 0.00789 0.00000 0.00789 2.07438 R7 2.07398 0.00182 0.00696 0.00000 0.00696 2.08094 R8 2.95270 -0.00900 -0.02497 0.00000 -0.02497 2.92774 R9 2.06103 0.00843 0.01564 0.00000 0.01564 2.07667 R10 2.08535 -0.00395 -0.00797 0.00000 -0.00797 2.07738 R11 2.86802 -0.00153 0.00224 0.00000 0.00224 2.87027 R12 2.06379 -0.00175 -0.00291 0.00000 -0.00291 2.06088 R13 2.70409 -0.08903 -0.17010 0.00000 -0.17010 2.53400 R14 2.05381 -0.00042 -0.00558 0.00000 -0.00558 2.04823 R15 2.05929 -0.00205 -0.00442 0.00000 -0.00442 2.05487 A1 2.01204 0.00284 0.01857 0.00000 0.01857 2.03060 A2 2.13633 -0.00156 -0.01181 0.00000 -0.01181 2.12452 A3 2.13476 -0.00128 -0.00671 0.00000 -0.00671 2.12805 A4 2.08681 -0.00037 -0.01013 0.00000 -0.01013 2.07668 A5 2.20160 -0.00418 -0.01332 0.00000 -0.01332 2.18828 A6 1.99477 0.00455 0.02343 0.00000 0.02343 2.01820 A7 1.89931 0.00165 0.01635 0.00000 0.01635 1.91566 A8 1.92849 -0.00019 -0.01814 0.00000 -0.01813 1.91035 A9 1.97755 -0.00172 -0.00658 0.00000 -0.00657 1.97098 A10 1.84371 0.00099 0.01736 0.00000 0.01736 1.86106 A11 1.90023 0.00038 0.00875 0.00000 0.00875 1.90898 A12 1.90952 -0.00089 -0.01606 0.00000 -0.01606 1.89346 A13 1.92348 -0.00736 -0.03463 0.00000 -0.03459 1.88889 A14 1.90813 0.00488 0.00184 0.00000 0.00190 1.91003 A15 1.97652 -0.00188 -0.00158 0.00000 -0.00153 1.97499 A16 1.83743 0.00030 0.01304 0.00000 0.01298 1.85040 A17 1.79495 0.01119 0.13056 0.00000 0.13053 1.92547 A18 2.01382 -0.00714 -0.10401 0.00000 -0.10401 1.90981 A19 1.98484 0.00762 0.02977 0.00000 0.02977 2.01461 A20 2.18669 -0.00054 0.00116 0.00000 0.00116 2.18786 A21 2.11165 -0.00708 -0.03130 0.00000 -0.03130 2.08035 A22 2.13208 -0.00225 -0.00013 0.00000 -0.00012 2.13196 A23 2.16235 -0.00610 -0.03574 0.00000 -0.03573 2.12662 A24 1.98603 0.00853 0.03840 0.00000 0.03841 2.02445 D1 -3.13964 0.00000 -0.00190 0.00000 -0.00190 -3.14154 D2 -0.00302 -0.00012 -0.00363 0.00000 -0.00363 -0.00666 D3 0.01365 -0.00036 -0.00912 0.00000 -0.00912 0.00453 D4 -3.13291 -0.00048 -0.01086 0.00000 -0.01086 3.13941 D5 0.04829 -0.00046 -0.01921 0.00000 -0.01921 0.02908 D6 2.06514 0.00158 0.00084 0.00000 0.00084 2.06599 D7 -2.06817 -0.00098 -0.03773 0.00000 -0.03773 -2.10590 D8 -3.09804 -0.00058 -0.02098 0.00000 -0.02098 -3.11902 D9 -1.08119 0.00146 -0.00093 0.00000 -0.00092 -1.08212 D10 1.06868 -0.00110 -0.03950 0.00000 -0.03950 1.02918 D11 1.02888 -0.00176 0.02468 0.00000 0.02467 1.05356 D12 -0.98267 -0.00078 0.02723 0.00000 0.02723 -0.95544 D13 3.02860 0.00631 0.16443 0.00000 0.16443 -3.09015 D14 -1.08706 -0.00300 0.00191 0.00000 0.00190 -1.08516 D15 -3.09861 -0.00202 0.00446 0.00000 0.00446 -3.09415 D16 0.91266 0.00507 0.14166 0.00000 0.14166 1.05432 D17 -3.09401 -0.00390 -0.01473 0.00000 -0.01475 -3.10876 D18 1.17762 -0.00293 -0.01219 0.00000 -0.01218 1.16543 D19 -1.09430 0.00416 0.12501 0.00000 0.12502 -0.96928 D20 -0.33500 -0.00072 0.15532 0.00000 0.15531 -0.17969 D21 2.80592 0.00035 0.12658 0.00000 0.12659 2.93251 D22 1.74046 -0.00356 0.19891 0.00000 0.19885 1.93931 D23 -1.40181 -0.00249 0.17018 0.00000 0.17013 -1.23168 D24 -2.55245 0.00045 0.23787 0.00000 0.23792 -2.31453 D25 0.58847 0.00152 0.20914 0.00000 0.20919 0.79766 D26 -3.08519 -0.00372 -0.04080 0.00000 -0.04080 -3.12599 D27 -0.02775 -0.00049 0.02361 0.00000 0.02362 -0.00413 D28 0.05568 -0.00257 -0.07049 0.00000 -0.07049 -0.01481 D29 3.11312 0.00066 -0.00607 0.00000 -0.00608 3.10705 Item Value Threshold Converged? Maximum Force 0.089032 0.000450 NO RMS Force 0.011632 0.000300 NO Maximum Displacement 0.549927 0.001800 NO RMS Displacement 0.113475 0.001200 NO Predicted change in Energy=-7.442258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.880992 0.606098 -0.097077 2 1 0 2.721218 1.435158 -0.781717 3 1 0 3.853385 0.557846 0.382150 4 6 0 1.932687 -0.304877 0.136109 5 1 0 2.141143 -1.118765 0.832125 6 6 0 0.558967 -0.311924 -0.482368 7 1 0 0.461616 0.530240 -1.179693 8 1 0 0.429001 -1.229826 -1.076652 9 6 0 -0.576738 -0.242540 0.569139 10 1 0 -0.462736 0.691334 1.137048 11 1 0 -0.451974 -1.057185 1.296640 12 6 0 -1.964125 -0.321003 -0.044045 13 1 0 -2.001112 -0.238458 -1.130858 14 6 0 -3.103646 -0.511467 0.636629 15 1 0 -4.066766 -0.573215 0.143301 16 1 0 -3.113230 -0.631315 1.717354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087014 0.000000 3 H 1.085143 1.845552 0.000000 4 C 1.335490 2.119412 2.119885 0.000000 5 H 2.094264 3.076279 2.438294 1.091011 0.000000 6 C 2.526462 2.795932 3.515264 1.506542 2.209562 7 H 2.651639 2.466386 3.734195 2.143082 3.096359 8 H 3.215967 3.527519 4.129200 2.141820 2.566553 9 C 3.622143 3.939035 4.505727 2.547275 2.867718 10 H 3.565227 3.791108 4.383674 2.780713 3.185847 11 H 3.977136 4.538776 4.688362 2.756702 2.635113 12 C 4.933303 5.057737 5.898936 3.901007 4.272859 13 H 5.061316 5.022280 6.099052 4.133327 4.667604 14 C 6.132142 6.303181 7.043329 5.065358 5.283450 15 H 7.051234 7.139044 8.004071 6.005455 6.269788 16 H 6.383890 6.675062 7.192399 5.297941 5.350671 6 7 8 9 10 6 C 0.000000 7 H 1.097716 0.000000 8 H 1.101185 1.763382 0.000000 9 C 1.549292 2.175725 2.166766 0.000000 10 H 2.161692 2.499533 3.063743 1.098926 0.000000 11 H 2.177678 3.080063 2.537407 1.099304 1.755820 12 C 2.560899 2.810432 2.760305 1.518879 2.161938 13 H 2.641959 2.580371 2.625110 2.217848 2.893875 14 C 3.834932 4.134643 3.991361 2.542074 2.944750 15 H 4.675163 4.845015 4.704397 3.531428 3.946600 16 H 4.292531 4.745695 4.551053 2.811288 3.018489 11 12 13 14 15 11 H 0.000000 12 C 2.150814 0.000000 13 H 2.993809 1.090571 0.000000 14 C 2.786537 1.340933 2.100982 0.000000 15 H 3.825068 2.125985 2.449994 1.083875 0.000000 16 H 2.727756 2.125856 3.082768 1.087393 1.841263 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.013206 0.009836 -0.387538 2 1 0 -3.033068 0.856558 -1.068909 3 1 0 -3.919475 -0.584337 -0.331234 4 6 0 -1.933094 -0.278488 0.343051 5 1 0 -1.962184 -1.139265 1.012770 6 6 0 -0.637038 0.489340 0.324442 7 1 0 -0.721447 1.343357 -0.360036 8 1 0 -0.442924 0.905578 1.325280 9 6 0 0.575187 -0.382572 -0.088579 10 1 0 0.392127 -0.768094 -1.101248 11 1 0 0.631777 -1.263960 0.565962 12 6 0 1.894826 0.367913 -0.040419 13 1 0 1.815327 1.446361 0.100919 14 6 0 3.109928 -0.192965 -0.124346 15 1 0 4.020466 0.392467 -0.069790 16 1 0 3.239780 -1.267056 -0.233387 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2254698 1.2878310 1.2612755 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.1510372457 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4908259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556746869 A.U. after 14 cycles Convg = 0.4103D-08 -V/T = 2.0060 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 0.001538236 0.001886859 -0.000619082 2 1 0.000047681 0.000507060 -0.000265656 3 1 0.000545662 0.000114107 0.000154552 4 6 -0.001751936 -0.001878785 0.000719013 5 1 -0.000286856 -0.000593457 0.000306080 6 6 -0.000938572 -0.000792562 0.000453827 7 1 -0.000148843 0.000369483 -0.000387144 8 1 -0.000262886 -0.000315681 -0.000051815 9 6 -0.000517715 0.000028428 -0.000305727 10 1 -0.000404356 0.000708577 0.000270823 11 1 0.000494299 0.000144288 0.000486141 12 6 -0.000981610 -0.002458831 0.001373170 13 1 -0.001090325 0.001785128 -0.000396267 14 6 0.004626204 -0.000622768 -0.001199540 15 1 -0.000923562 0.000580467 -0.001144099 16 1 0.000054579 0.000537684 0.000605726 ------------------------------------------------------------------- Cartesian Forces: Max 0.004626204 RMS 0.001101421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004142775 RMS 0.000837062 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 7 6 9 8 11 10 12 ITU= 0 0 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00542 0.00025 0.00225 0.01439 0.01691 Eigenvalues --- 0.03010 0.03135 0.03195 0.03285 0.03949 Eigenvalues --- 0.03982 0.05255 0.05373 0.09112 0.09413 Eigenvalues --- 0.11146 0.13046 0.14937 0.15847 0.15988 Eigenvalues --- 0.16001 0.16017 0.16146 0.21381 0.21777 Eigenvalues --- 0.21982 0.22188 0.27259 0.28362 0.31449 Eigenvalues --- 0.34773 0.35170 0.35538 0.35657 0.36361 Eigenvalues --- 0.36659 0.36807 0.37081 0.37199 0.37408 Eigenvalues --- 0.60038 0.65661 RFO step: Lambda=-5.79018180D-03 EMin=-5.42440895D-03 Mixed 1 eigenvectors in step. Raw Step.Grad= 8.56D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.03D-04. Quartic linear search produced a step of -0.00388. Iteration 1 RMS(Cart)= 0.08018580 RMS(Int)= 0.01164976 Iteration 2 RMS(Cart)= 0.01320948 RMS(Int)= 0.00032807 Iteration 3 RMS(Cart)= 0.00019191 RMS(Int)= 0.00027115 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00027115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05416 0.00055 0.00000 0.00133 0.00133 2.05549 R2 2.05062 0.00055 0.00000 0.00055 0.00055 2.05117 R3 2.52371 0.00335 0.00000 0.00492 0.00492 2.52863 R4 2.06171 0.00058 0.00000 0.00156 0.00156 2.06327 R5 2.84695 0.00020 0.00000 -0.00091 -0.00091 2.84604 R6 2.07438 0.00054 0.00000 0.00081 0.00081 2.07519 R7 2.08094 0.00032 0.00000 0.00016 0.00016 2.08110 R8 2.92774 -0.00109 0.00000 -0.00291 -0.00291 2.92483 R9 2.07667 0.00070 0.00000 0.00289 0.00289 2.07956 R10 2.07738 0.00027 0.00000 -0.00205 -0.00205 2.07534 R11 2.87027 -0.00123 0.00000 -0.00928 -0.00928 2.86099 R12 2.06088 0.00057 0.00000 0.00156 0.00156 2.06244 R13 2.53400 -0.00414 -0.00001 -0.00872 -0.00874 2.52526 R14 2.04823 0.00131 0.00000 -0.00089 -0.00089 2.04734 R15 2.05487 0.00054 0.00000 0.00237 0.00237 2.05725 A1 2.03060 -0.00023 0.00000 -0.00171 -0.00171 2.02890 A2 2.12452 0.00010 0.00000 0.00433 0.00432 2.12884 A3 2.12805 0.00013 0.00000 -0.00263 -0.00263 2.12542 A4 2.07668 0.00061 0.00000 -0.00401 -0.00407 2.07261 A5 2.18828 -0.00033 0.00000 0.00426 0.00420 2.19248 A6 2.01820 -0.00028 0.00000 -0.00037 -0.00043 2.01778 A7 1.91566 0.00015 0.00000 0.00022 0.00010 1.91576 A8 1.91035 0.00026 0.00000 0.00471 0.00473 1.91508 A9 1.97098 -0.00032 0.00000 -0.00897 -0.00902 1.96196 A10 1.86106 -0.00002 0.00000 0.00156 0.00160 1.86267 A11 1.90898 0.00005 0.00000 -0.01026 -0.01031 1.89867 A12 1.89346 -0.00010 0.00000 0.01348 0.01351 1.90697 A13 1.88889 0.00103 0.00000 -0.01457 -0.01460 1.87429 A14 1.91003 -0.00023 0.00000 0.00955 0.00958 1.91961 A15 1.97499 -0.00124 0.00000 -0.00615 -0.00620 1.96879 A16 1.85040 -0.00026 0.00000 0.00580 0.00583 1.85624 A17 1.92547 -0.00022 0.00001 0.00197 0.00186 1.92733 A18 1.90981 0.00097 -0.00001 0.00413 0.00412 1.91393 A19 2.01461 0.00124 0.00000 -0.00788 -0.00895 2.00566 A20 2.18786 -0.00061 0.00000 -0.00614 -0.00723 2.18062 A21 2.08035 -0.00061 0.00000 0.01621 0.01509 2.09545 A22 2.13196 -0.00084 0.00000 0.00795 0.00752 2.13948 A23 2.12662 0.00030 0.00000 -0.00772 -0.00815 2.11847 A24 2.02445 0.00055 0.00000 0.00066 0.00024 2.02468 D1 -3.14154 0.00007 0.00000 0.00062 0.00060 -3.14094 D2 -0.00666 0.00003 0.00000 -0.02082 -0.02080 -0.02746 D3 0.00453 0.00003 0.00000 0.00408 0.00406 0.00859 D4 3.13941 -0.00001 0.00000 -0.01735 -0.01734 3.12207 D5 0.02908 -0.00002 0.00000 0.09980 0.09981 0.12889 D6 2.06599 0.00019 0.00000 0.10455 0.10456 2.17055 D7 -2.10590 0.00003 0.00000 0.11907 0.11907 -1.98683 D8 -3.11902 -0.00006 0.00000 0.07899 0.07898 -3.04004 D9 -1.08212 0.00016 0.00000 0.08374 0.08374 -0.99838 D10 1.02918 -0.00001 0.00000 0.09826 0.09825 1.12743 D11 1.05356 0.00013 0.00000 -0.00843 -0.00844 1.04512 D12 -0.95544 0.00000 0.00000 -0.01242 -0.01237 -0.96781 D13 -3.09015 -0.00023 0.00001 -0.02047 -0.02038 -3.11054 D14 -1.08516 0.00012 0.00000 0.00490 0.00481 -1.08034 D15 -3.09415 -0.00001 0.00000 0.00091 0.00088 -3.09327 D16 1.05432 -0.00024 0.00001 -0.00714 -0.00713 1.04719 D17 -3.10876 0.00017 0.00000 0.00115 0.00110 -3.10765 D18 1.16543 0.00004 0.00000 -0.00285 -0.00283 1.16260 D19 -0.96928 -0.00019 0.00001 -0.01089 -0.01084 -0.98012 D20 -0.17969 -0.00108 0.00001 -0.24729 -0.24703 -0.42672 D21 2.93251 -0.00026 0.00001 -0.15913 -0.15936 2.77314 D22 1.93931 -0.00077 0.00002 -0.26895 -0.26870 1.67061 D23 -1.23168 0.00005 0.00001 -0.18079 -0.18103 -1.41271 D24 -2.31453 -0.00064 0.00002 -0.25836 -0.25808 -2.57261 D25 0.79766 0.00018 0.00002 -0.17020 -0.17042 0.62725 D26 -3.12599 -0.00093 0.00000 -0.08056 -0.08088 3.07632 D27 -0.00413 0.00008 0.00000 -0.02380 -0.02413 -0.02827 D28 -0.01481 -0.00005 -0.00001 0.01026 0.01059 -0.00422 D29 3.10705 0.00095 0.00000 0.06702 0.06734 -3.10880 Item Value Threshold Converged? Maximum Force 0.004143 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.403714 0.001800 NO RMS Displacement 0.090164 0.001200 NO Predicted change in Energy=-1.836567D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.847600 0.612372 -0.075745 2 1 0 2.674635 1.448970 -0.749036 3 1 0 3.813893 0.585340 0.417926 4 6 0 1.925820 -0.336112 0.127217 5 1 0 2.154849 -1.152403 0.815202 6 6 0 0.553145 -0.371902 -0.491409 7 1 0 0.462113 0.426673 -1.239681 8 1 0 0.410885 -1.324390 -1.025572 9 6 0 -0.571699 -0.202144 0.558087 10 1 0 -0.420681 0.771902 1.047405 11 1 0 -0.469483 -0.962245 1.344145 12 6 0 -1.956692 -0.279711 -0.048448 13 1 0 -2.009404 -0.024822 -1.108351 14 6 0 -3.073383 -0.565428 0.627638 15 1 0 -4.053779 -0.553091 0.166728 16 1 0 -3.049136 -0.792908 1.691980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087719 0.000000 3 H 1.085433 1.845417 0.000000 4 C 1.338094 2.124867 2.120945 0.000000 5 H 2.094784 3.079636 2.435160 1.091837 0.000000 6 C 2.531027 2.807609 3.517909 1.506060 2.209495 7 H 2.660785 2.486177 3.742628 2.143055 3.095380 8 H 3.254350 3.590621 4.160675 2.144910 2.541542 9 C 3.571664 3.869552 4.457936 2.537951 2.898821 10 H 3.459564 3.642335 4.285168 2.753272 3.223387 11 H 3.936819 4.481165 4.647602 2.758701 2.683851 12 C 4.886489 4.992829 5.853671 3.886893 4.290950 13 H 5.006274 4.923555 6.050835 4.136365 4.723611 14 C 6.077828 6.244417 6.985901 5.029417 5.264421 15 H 7.003294 7.079437 7.953577 5.983664 6.271104 16 H 6.314361 6.614086 7.115051 5.235201 5.289559 6 7 8 9 10 6 C 0.000000 7 H 1.098144 0.000000 8 H 1.101272 1.764847 0.000000 9 C 1.547751 2.167060 2.175519 0.000000 10 H 2.150482 2.475736 3.063197 1.100457 0.000000 11 H 2.182551 3.077843 2.553773 1.098221 1.760029 12 C 2.550292 2.787226 2.766142 1.513970 2.160118 13 H 2.658522 2.515848 2.748368 2.208043 2.793939 14 C 3.800187 4.119573 3.930553 2.528880 3.000247 15 H 4.657222 4.830239 4.685051 3.521534 3.966182 16 H 4.233303 4.734013 4.431626 2.787904 3.126161 11 12 13 14 15 11 H 0.000000 12 C 2.148711 0.000000 13 H 3.043823 1.091394 0.000000 14 C 2.729677 1.336311 2.106648 0.000000 15 H 3.794851 2.125750 2.466650 1.083405 0.000000 16 H 2.608500 2.117993 3.084291 1.088649 1.842067 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980518 0.021419 -0.404201 2 1 0 -2.985668 0.892525 -1.055570 3 1 0 -3.883938 -0.580228 -0.400074 4 6 0 -1.924316 -0.288030 0.356833 5 1 0 -1.975837 -1.175347 0.990964 6 6 0 -0.623223 0.469202 0.401249 7 1 0 -0.711073 1.393154 -0.185705 8 1 0 -0.404309 0.771574 1.437323 9 6 0 0.561531 -0.360507 -0.149633 10 1 0 0.326879 -0.615605 -1.194079 11 1 0 0.636688 -1.312950 0.391932 12 6 0 1.881540 0.376552 -0.069462 13 1 0 1.800119 1.464739 -0.050478 14 6 0 3.084808 -0.204460 -0.086709 15 1 0 4.007183 0.363863 -0.086560 16 1 0 3.191026 -1.286783 -0.136222 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6121056 1.3060556 1.2832001 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.6734369256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4908255. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557345459 A.U. after 11 cycles Convg = 0.9817D-08 -V/T = 2.0060 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 -0.000117656 -0.000022102 -0.000772312 2 1 -0.000267580 0.000013498 -0.000022698 3 1 0.000401412 0.000139296 0.000099172 4 6 0.000992844 -0.000325120 0.001068044 5 1 -0.000425390 -0.000222517 -0.000083617 6 6 0.001296667 -0.000445671 -0.000566016 7 1 0.000149952 0.000090699 -0.000664510 8 1 -0.000593968 0.000161236 0.000648646 9 6 0.000244401 -0.001867172 -0.000850897 10 1 -0.001320772 0.000160863 0.000228560 11 1 0.000607681 0.000250208 0.000900145 12 6 0.002068489 0.004354669 0.000021520 13 1 -0.001963198 -0.000545416 -0.000097692 14 6 0.000140744 0.000088597 0.002245586 15 1 -0.001020582 -0.000822619 -0.001681313 16 1 -0.000193046 -0.001008449 -0.000472619 ------------------------------------------------------------------- Cartesian Forces: Max 0.004354669 RMS 0.001045292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002453421 RMS 0.000823784 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 11 12 13 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00203 0.00226 0.01690 0.01914 Eigenvalues --- 0.03115 0.03161 0.03201 0.04004 0.04050 Eigenvalues --- 0.05272 0.05384 0.06697 0.09267 0.09355 Eigenvalues --- 0.11408 0.13067 0.14955 0.15960 0.15999 Eigenvalues --- 0.16009 0.16017 0.16219 0.21468 0.21784 Eigenvalues --- 0.22020 0.23164 0.27901 0.30567 0.31527 Eigenvalues --- 0.35053 0.35269 0.35540 0.35794 0.36444 Eigenvalues --- 0.36730 0.36886 0.37101 0.37217 0.38603 Eigenvalues --- 0.57850 0.79679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-2.82493367D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.38476 -0.38476 Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.819 Iteration 1 RMS(Cart)= 0.14399671 RMS(Int)= 0.82310963 Iteration 2 RMS(Cart)= 0.10216424 RMS(Int)= 0.80285966 Iteration 3 RMS(Cart)= 0.10527282 RMS(Int)= 0.78689953 Iteration 4 RMS(Cart)= 0.06697281 RMS(Int)= 0.77425943 Iteration 5 RMS(Cart)= 0.01995883 RMS(Int)= 0.76180181 Iteration 6 RMS(Cart)= 0.02156565 RMS(Int)= 0.74886095 Iteration 7 RMS(Cart)= 0.02348144 RMS(Int)= 0.73554990 Iteration 8 RMS(Cart)= 0.02535989 RMS(Int)= 0.72203210 Iteration 9 RMS(Cart)= 0.02705494 RMS(Int)= 0.70850603 Iteration 10 RMS(Cart)= 0.02748067 RMS(Int)= 0.69404447 Iteration 11 RMS(Cart)= 0.03074164 RMS(Int)= 0.67802795 Iteration 12 RMS(Cart)= 0.03568130 RMS(Int)= 0.66009759 Iteration 13 RMS(Cart)= 0.04186142 RMS(Int)= 0.63982913 Iteration 14 RMS(Cart)= 0.05346519 RMS(Int)= 0.61571747 Iteration 15 RMS(Cart)= 0.07292788 RMS(Int)= 0.58527877 Iteration 16 RMS(Cart)= 0.09207198 RMS(Int)= 0.54639780 Iteration 17 RMS(Cart)= 0.10555928 RMS(Int)= 0.49809024 Iteration 18 RMS(Cart)= 0.11261105 RMS(Int)= 0.44126787 Iteration 19 RMS(Cart)= 0.11909751 RMS(Int)= 0.37817661 Iteration 20 RMS(Cart)= 0.12895277 RMS(Int)= 0.31311648 Iteration 21 RMS(Cart)= 0.13513976 RMS(Int)= 0.24973957 Iteration 22 RMS(Cart)= 0.13732507 RMS(Int)= 0.18473848 Iteration 23 RMS(Cart)= 0.14281335 RMS(Int)= 0.11966377 Iteration 24 RMS(Cart)= 0.14375387 RMS(Int)= 0.06329776 Iteration 25 RMS(Cart)= 0.06787366 RMS(Int)= 0.02642754 Iteration 26 RMS(Cart)= 0.02406069 RMS(Int)= 0.02312265 Iteration 27 RMS(Cart)= 0.00149237 RMS(Int)= 0.02311782 Iteration 28 RMS(Cart)= 0.00002638 RMS(Int)= 0.02311781 Iteration 29 RMS(Cart)= 0.00000200 RMS(Int)= 0.02311781 Iteration 30 RMS(Cart)= 0.00000003 RMS(Int)= 0.02311781 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05549 0.00006 0.00042 0.02772 0.02814 2.08364 R2 2.05117 0.00040 0.00017 0.02601 0.02618 2.07735 R3 2.52863 0.00020 0.00155 0.10049 0.10204 2.63067 R4 2.06327 0.00003 0.00049 0.02987 0.03036 2.09364 R5 2.84604 0.00065 -0.00029 0.01574 0.01545 2.86149 R6 2.07519 0.00050 0.00025 0.02846 0.02871 2.10391 R7 2.08110 -0.00038 0.00005 0.02139 0.02144 2.10255 R8 2.92483 0.00131 -0.00092 -0.08540 -0.08632 2.83850 R9 2.07956 0.00006 0.00091 0.05426 0.05517 2.13473 R10 2.07534 0.00053 -0.00064 0.00280 0.00216 2.07749 R11 2.86099 0.00078 -0.00292 -0.11587 -0.11880 2.74219 R12 2.06244 0.00006 0.00049 0.03209 0.03258 2.09502 R13 2.52526 0.00131 -0.00275 -0.10493 -0.10768 2.41758 R14 2.04734 0.00163 -0.00028 0.05725 0.05697 2.10431 R15 2.05725 -0.00026 0.00075 0.03000 0.03075 2.08800 A1 2.02890 0.00005 -0.00054 -0.03440 -0.03500 1.99390 A2 2.12884 -0.00045 0.00136 0.03091 0.03222 2.16106 A3 2.12542 0.00040 -0.00083 0.00363 0.00274 2.12816 A4 2.07261 0.00102 -0.00128 0.04101 0.03971 2.11233 A5 2.19248 -0.00103 0.00132 0.00186 0.00316 2.19564 A6 2.01778 0.00001 -0.00013 -0.04267 -0.04282 1.97495 A7 1.91576 -0.00045 0.00003 -0.00273 -0.00282 1.91294 A8 1.91508 0.00011 0.00149 0.02446 0.02605 1.94113 A9 1.96196 0.00104 -0.00284 -0.02185 -0.02470 1.93726 A10 1.86267 0.00016 0.00051 -0.01371 -0.01320 1.84946 A11 1.89867 0.00039 -0.00325 0.00872 0.00533 1.90400 A12 1.90697 -0.00129 0.00426 0.00537 0.00976 1.91673 A13 1.87429 0.00159 -0.00460 0.07424 0.06458 1.93886 A14 1.91961 -0.00109 0.00302 -0.00040 0.00354 1.92315 A15 1.96879 0.00048 -0.00195 -0.07885 -0.08117 1.88762 A16 1.85624 -0.00025 0.00184 -0.00923 -0.00606 1.85018 A17 1.92733 -0.00144 0.00058 -0.09345 -0.09157 1.83576 A18 1.91393 0.00066 0.00130 0.10962 0.11251 2.02643 A19 2.00566 0.00165 -0.00282 0.07437 -0.04265 1.96301 A20 2.18062 0.00086 -0.00228 -0.06473 -0.14981 2.03081 A21 2.09545 -0.00245 0.00475 -0.04903 -0.14256 1.95289 A22 2.13948 -0.00134 0.00237 -0.07820 -0.10390 2.03558 A23 2.11847 0.00102 -0.00257 0.01914 -0.01122 2.10725 A24 2.02468 0.00037 0.00007 0.04600 0.01469 2.03938 D1 -3.14094 -0.00002 0.00019 0.05310 0.05326 -3.08768 D2 -0.02746 0.00017 -0.00655 0.06150 0.05498 0.02752 D3 0.00859 -0.00010 0.00128 0.03080 0.03205 0.04065 D4 3.12207 0.00010 -0.00546 0.03920 0.03377 -3.12735 D5 0.12889 0.00006 0.03144 -0.74921 -0.71769 -0.58881 D6 2.17055 0.00005 0.03294 -0.75311 -0.72010 1.45045 D7 -1.98683 -0.00081 0.03751 -0.74375 -0.70632 -2.69314 D8 -3.04004 0.00026 0.02488 -0.73987 -0.71496 2.52818 D9 -0.99838 0.00025 0.02638 -0.74377 -0.71737 -1.71575 D10 1.12743 -0.00061 0.03095 -0.73442 -0.70359 0.42384 D11 1.04512 0.00027 -0.00266 -0.03191 -0.03356 1.01156 D12 -0.96781 0.00025 -0.00390 -0.06166 -0.06571 -1.03352 D13 -3.11054 -0.00014 -0.00642 -0.14764 -0.15485 3.01780 D14 -1.08034 -0.00011 0.00152 -0.02020 -0.01771 -1.09806 D15 -3.09327 -0.00013 0.00028 -0.04995 -0.04987 3.14004 D16 1.04719 -0.00051 -0.00225 -0.13593 -0.13900 0.90818 D17 -3.10765 0.00019 0.00035 -0.01164 -0.01031 -3.11797 D18 1.16260 0.00017 -0.00089 -0.04139 -0.04247 1.12014 D19 -0.98012 -0.00021 -0.00341 -0.12737 -0.13160 -1.11172 D20 -0.42672 -0.00088 -0.07782 -3.34755 2.86325 2.43653 D21 2.77314 -0.00191 -0.05020 -2.56014 -2.62194 0.15120 D22 1.67061 0.00047 -0.08464 -3.37160 2.83887 -1.77370 D23 -1.41271 -0.00056 -0.05703 -2.58418 -2.64631 2.22416 D24 -2.57261 -0.00028 -0.08130 -3.37230 2.83778 0.26516 D25 0.62725 -0.00132 -0.05368 -2.58488 -2.64741 -2.02016 D26 3.07632 0.00155 -0.02548 -0.75340 -0.74274 2.33358 D27 -0.02827 -0.00031 -0.00760 -0.31348 -0.29747 -0.32574 D28 -0.00422 0.00033 0.00334 0.06800 0.04773 0.04352 D29 -3.10880 -0.00152 0.02121 0.50792 0.49300 -2.61580 Item Value Threshold Converged? Maximum Force 0.002453 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 5.788600 0.001800 NO RMS Displacement 1.300185 0.001200 NO Predicted change in Energy=-3.029947D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.763082 -0.046092 -0.270572 2 1 0 2.752852 -0.021541 -1.372864 3 1 0 3.764385 0.045951 0.173675 4 6 0 1.618406 -0.166926 0.512396 5 1 0 1.677078 -0.135830 1.618309 6 6 0 0.203079 -0.315943 -0.004864 7 1 0 0.089172 0.257999 -0.952037 8 1 0 -0.023095 -1.375102 -0.259719 9 6 0 -0.792960 0.190204 0.999098 10 1 0 -0.597765 1.273045 1.254966 11 1 0 -0.697093 -0.366236 1.942380 12 6 0 -2.105424 0.176582 0.380259 13 1 0 -2.897809 -0.168293 1.074708 14 6 0 -2.189328 -0.395347 -0.761026 15 1 0 -3.040329 -1.098872 -0.905409 16 1 0 -1.285570 -0.573498 -1.371215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102613 0.000000 3 H 1.099288 1.849199 0.000000 4 C 1.392093 2.205064 2.182950 0.000000 5 H 2.180672 3.180796 2.544968 1.107904 0.000000 6 C 2.587863 2.908511 3.584095 1.514238 2.199955 7 H 2.776087 2.711167 3.849595 2.159557 3.046839 8 H 3.086935 3.282849 4.068442 2.179536 2.820172 9 C 3.783297 4.271279 4.633737 2.485781 2.567256 10 H 3.919525 4.450626 4.658680 2.745239 2.700343 11 H 4.119764 4.797059 4.816949 2.728757 2.407238 12 C 4.916861 5.168708 5.874895 3.741974 3.992203 13 H 5.819828 6.159717 6.726261 4.551087 4.607184 14 C 4.988877 4.993919 6.042773 4.021520 4.547272 15 H 5.932196 5.911015 6.984208 4.958075 5.436040 16 H 4.228612 4.075968 5.317184 3.485165 4.231559 6 7 8 9 10 6 C 0.000000 7 H 1.113339 0.000000 8 H 1.112619 1.777337 0.000000 9 C 1.502072 2.142355 2.151161 0.000000 10 H 2.180231 2.524493 3.104383 1.129652 0.000000 11 H 2.145833 3.063582 2.514224 1.099362 1.780350 12 C 2.391671 2.568637 2.674582 1.451106 2.059218 13 H 3.286759 3.634760 3.391322 2.136498 2.720322 14 C 2.510319 2.378006 2.429773 2.321800 3.062815 15 H 3.455959 3.411312 3.097889 3.215514 4.032286 16 H 2.036990 1.660426 1.863286 2.538561 3.283234 11 12 13 14 15 11 H 0.000000 12 C 2.172158 0.000000 13 H 2.373855 1.108635 0.000000 14 C 3.088045 1.279326 1.980762 0.000000 15 H 3.759975 2.038081 2.192522 1.113551 0.000000 16 H 3.371821 2.074233 2.957371 1.104920 1.890019 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.834330 -0.392212 -0.135068 2 1 0 2.822229 -1.444917 -0.462817 3 1 0 3.838084 0.053094 -0.083955 4 6 0 1.689283 0.335185 0.177478 5 1 0 1.750844 1.406369 0.453571 6 6 0 0.270375 -0.193079 0.153934 7 1 0 0.165013 -0.944486 -0.660811 8 1 0 0.024288 -0.728447 1.097726 9 6 0 -0.714101 0.918541 -0.072618 10 1 0 -0.498551 1.461631 -1.039419 11 1 0 -0.626463 1.671161 0.723924 12 6 0 -2.027895 0.329236 -0.252548 13 1 0 -2.825004 0.907287 0.256910 14 6 0 -2.124673 -0.924872 -0.019045 15 1 0 -2.988729 -1.251584 0.602776 16 1 0 -1.225620 -1.566910 -0.000703 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8653322 1.7296120 1.5449762 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8555573526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4907803. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.482620676 A.U. after 14 cycles Convg = 0.5689D-08 -V/T = 2.0048 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 -0.031992048 -0.002327864 0.027221569 2 1 -0.005143740 -0.001748636 0.010183724 3 1 -0.008988624 -0.000380082 -0.000710143 4 6 0.041678270 0.003403800 -0.024594042 5 1 0.007403847 -0.002323442 -0.011110408 6 6 0.044946615 0.006015204 -0.004707873 7 1 0.010752974 -0.004689332 0.010592496 8 1 0.005782897 0.006557799 0.005554074 9 6 0.029047760 0.060419074 0.014046059 10 1 0.012616208 -0.015227353 0.003391515 11 1 -0.009368523 -0.000209628 -0.001968872 12 6 -0.032075286 -0.038715215 0.087534210 13 1 -0.004143656 0.027452545 -0.003067943 14 6 -0.030640625 -0.066012425 -0.089495062 15 1 0.003278928 0.022941119 -0.017795337 16 1 -0.033154997 0.004844437 -0.005073968 ------------------------------------------------------------------- Cartesian Forces: Max 0.089495062 RMS 0.028292149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.134673628 RMS 0.033516804 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 12 14 13 DE= 7.47D-02 DEPred=-3.03D-01 R=-2.47D-01 Trust test=-2.47D-01 RLast= 7.03D+00 DXMaxT set to 4.24D-01 ITU= -1 0 0 0 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.06667711 RMS(Int)= 0.00118446 Iteration 2 RMS(Cart)= 0.00259435 RMS(Int)= 0.00004293 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00004290 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08364 -0.01017 0.00000 -0.00378 -0.00378 2.07986 R2 2.07735 -0.00851 0.00000 -0.00316 -0.00316 2.07419 R3 2.63067 -0.05895 0.00000 -0.02189 -0.02189 2.60879 R4 2.09364 -0.01076 0.00000 -0.00400 -0.00400 2.08964 R5 2.86149 0.00277 0.00000 0.00103 0.00103 2.86252 R6 2.10391 -0.01253 0.00000 -0.00465 -0.00465 2.09925 R7 2.10255 -0.00869 0.00000 -0.00323 -0.00323 2.09932 R8 2.83850 0.03291 0.00000 0.01222 0.01222 2.85072 R9 2.13473 -0.01164 0.00000 -0.00432 -0.00432 2.13041 R10 2.07749 -0.00240 0.00000 -0.00089 -0.00089 2.07660 R11 2.74219 0.09985 0.00000 0.03707 0.03707 2.77927 R12 2.09502 -0.00750 0.00000 -0.00279 -0.00279 2.09223 R13 2.41758 0.12130 0.00000 0.04503 0.04503 2.46261 R14 2.10431 -0.01469 0.00000 -0.00545 -0.00545 2.09885 R15 2.08800 -0.02510 0.00000 -0.00932 -0.00932 2.07868 A1 1.99390 0.00578 0.00000 0.00215 0.00215 1.99605 A2 2.16106 -0.00538 0.00000 -0.00200 -0.00200 2.15906 A3 2.12816 -0.00040 0.00000 -0.00015 -0.00015 2.12801 A4 2.11233 -0.00746 0.00000 -0.00277 -0.00277 2.10956 A5 2.19564 -0.00124 0.00000 -0.00046 -0.00046 2.19518 A6 1.97495 0.00871 0.00000 0.00324 0.00324 1.97819 A7 1.91294 -0.00656 0.00000 -0.00243 -0.00244 1.91051 A8 1.94113 -0.00508 0.00000 -0.00189 -0.00189 1.93925 A9 1.93726 0.00500 0.00000 0.00186 0.00186 1.93912 A10 1.84946 0.00263 0.00000 0.00098 0.00098 1.85044 A11 1.90400 0.00436 0.00000 0.00162 0.00162 1.90562 A12 1.91673 -0.00037 0.00000 -0.00014 -0.00014 1.91660 A13 1.93886 -0.03693 0.00000 -0.01371 -0.01377 1.92509 A14 1.92315 -0.02595 0.00000 -0.00963 -0.00958 1.91358 A15 1.88762 0.10872 0.00000 0.04036 0.04044 1.92806 A16 1.85018 0.01333 0.00000 0.00495 0.00478 1.85496 A17 1.83576 -0.01554 0.00000 -0.00577 -0.00572 1.83004 A18 2.02643 -0.04866 0.00000 -0.01807 -0.01809 2.00835 A19 1.96301 -0.03328 0.00000 -0.01236 -0.01241 1.95060 A20 2.03081 0.13467 0.00000 0.05000 0.04994 2.08075 A21 1.95289 -0.04326 0.00000 -0.01606 -0.01616 1.93673 A22 2.03558 0.01166 0.00000 0.00433 0.00428 2.03986 A23 2.10725 0.02579 0.00000 0.00958 0.00952 2.11678 A24 2.03938 -0.01851 0.00000 -0.00687 -0.00693 2.03245 D1 -3.08768 -0.00134 0.00000 -0.00050 -0.00050 -3.08817 D2 0.02752 -0.00043 0.00000 -0.00016 -0.00016 0.02736 D3 0.04065 -0.00091 0.00000 -0.00034 -0.00034 0.04031 D4 -3.12735 0.00000 0.00000 0.00000 0.00000 -3.12735 D5 -0.58881 0.00311 0.00000 0.00115 0.00115 -0.58766 D6 1.45045 -0.00072 0.00000 -0.00027 -0.00027 1.45018 D7 -2.69314 -0.00124 0.00000 -0.00046 -0.00046 -2.69360 D8 2.52818 0.00375 0.00000 0.00139 0.00139 2.52957 D9 -1.71575 -0.00008 0.00000 -0.00003 -0.00003 -1.71578 D10 0.42384 -0.00059 0.00000 -0.00022 -0.00022 0.42362 D11 1.01156 -0.01394 0.00000 -0.00518 -0.00511 1.00645 D12 -1.03352 0.00833 0.00000 0.00309 0.00309 -1.03044 D13 3.01780 0.01024 0.00000 0.00380 0.00375 3.02155 D14 -1.09806 -0.01181 0.00000 -0.00438 -0.00432 -1.10238 D15 3.14004 0.01047 0.00000 0.00389 0.00388 -3.13927 D16 0.90818 0.01238 0.00000 0.00459 0.00454 0.91272 D17 -3.11797 -0.01724 0.00000 -0.00640 -0.00634 -3.12430 D18 1.12014 0.00504 0.00000 0.00187 0.00186 1.12200 D19 -1.11172 0.00694 0.00000 0.00258 0.00252 -1.10920 D20 2.43653 0.02565 0.00000 0.00952 0.00947 2.44600 D21 0.15120 -0.00804 0.00000 -0.00298 -0.00310 0.14811 D22 -1.77370 0.02788 0.00000 0.01035 0.01038 -1.76332 D23 2.22416 -0.00581 0.00000 -0.00216 -0.00218 2.22198 D24 0.26516 0.00693 0.00000 0.00257 0.00269 0.26785 D25 -2.02016 -0.02676 0.00000 -0.00993 -0.00988 -2.03004 D26 2.33358 0.04257 0.00000 0.01580 0.01580 2.34938 D27 -0.32574 0.00562 0.00000 0.00209 0.00206 -0.32368 D28 0.04352 0.00507 0.00000 0.00188 0.00191 0.04543 D29 -2.61580 -0.03187 0.00000 -0.01183 -0.01183 -2.62764 Item Value Threshold Converged? Maximum Force 0.134674 0.000450 NO RMS Force 0.033517 0.000300 NO Maximum Displacement 0.303543 0.001800 NO RMS Displacement 0.068561 0.001200 NO Predicted change in Energy=-4.559022D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.799528 -0.031460 -0.236945 2 1 0 2.802055 -0.012607 -1.337395 3 1 0 3.792149 0.071859 0.219992 4 6 0 1.654961 -0.158215 0.524443 5 1 0 1.701117 -0.121350 1.628654 6 6 0 0.248066 -0.322916 -0.012291 7 1 0 0.145477 0.244082 -0.962047 8 1 0 0.037721 -1.384177 -0.264493 9 6 0 -0.773252 0.179472 0.977759 10 1 0 -0.578130 1.261764 1.225794 11 1 0 -0.676742 -0.375122 1.921512 12 6 0 -2.117643 0.165754 0.381561 13 1 0 -2.884599 -0.169729 1.106156 14 6 0 -2.293130 -0.400615 -0.778892 15 1 0 -3.172696 -1.070826 -0.882602 16 1 0 -1.446198 -0.595812 -1.453118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100614 0.000000 3 H 1.097616 1.847396 0.000000 4 C 1.380511 2.191681 2.170989 0.000000 5 H 2.166805 3.165649 2.528650 1.105790 0.000000 6 C 2.577862 2.893968 3.573559 1.514782 2.201064 7 H 2.765082 2.695214 3.837328 2.156394 3.043893 8 H 3.075415 3.267088 4.055921 2.177354 2.818798 9 C 3.779517 4.263760 4.629111 2.493140 2.576171 10 H 3.901359 4.429403 4.639704 2.737688 2.696344 11 H 4.106275 4.780577 4.802702 2.726846 2.409228 12 C 4.959840 5.214408 5.912746 3.789184 4.027480 13 H 5.842288 6.191418 6.739629 4.576694 4.615640 14 C 5.134700 5.140368 6.184789 4.164717 4.672074 15 H 6.096278 6.084761 7.143564 5.110666 5.564347 16 H 4.452388 4.289659 5.539437 3.703975 4.430352 6 7 8 9 10 6 C 0.000000 7 H 1.110877 0.000000 8 H 1.110912 1.774660 0.000000 9 C 1.508536 2.147343 2.155427 0.000000 10 H 2.174090 2.519113 3.098586 1.127364 0.000000 11 H 2.144199 3.061759 2.511428 1.098890 1.781332 12 C 2.447549 2.633084 2.732264 1.470724 2.069799 13 H 3.329861 3.691891 3.448698 2.143878 2.717220 14 C 2.655446 2.529028 2.581641 2.394234 3.118252 15 H 3.608105 3.570094 3.284361 3.283523 4.076528 16 H 2.240756 1.865477 2.058243 2.638766 3.373529 11 12 13 14 15 11 H 0.000000 12 C 2.177199 0.000000 13 H 2.362546 1.107161 0.000000 14 C 3.147307 1.303158 1.989108 0.000000 15 H 3.817964 2.059216 2.202302 1.110664 0.000000 16 H 3.468270 2.096871 2.966551 1.099989 1.879341 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.862806 -0.402933 -0.134753 2 1 0 2.846705 -1.456648 -0.452210 3 1 0 3.865408 0.041673 -0.091444 4 6 0 1.728885 0.321815 0.173101 5 1 0 1.795059 1.393148 0.438877 6 6 0 0.309324 -0.206602 0.159457 7 1 0 0.204016 -0.964010 -0.646329 8 1 0 0.069049 -0.732596 1.107994 9 6 0 -0.682230 0.906156 -0.073503 10 1 0 -0.456735 1.434207 -1.043690 11 1 0 -0.582803 1.661299 0.718604 12 6 0 -2.036697 0.360079 -0.247425 13 1 0 -2.798857 0.983956 0.258240 14 6 0 -2.245918 -0.906170 -0.021461 15 1 0 -3.143092 -1.167522 0.578830 16 1 0 -1.415771 -1.627576 -0.001369 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9528168 1.6626269 1.4923223 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5001293580 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4907803. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.504840629 A.U. after 12 cycles Convg = 0.6963D-08 -V/T = 2.0055 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 -0.025377937 -0.001692821 0.021774737 2 1 -0.004728625 -0.001688418 0.008815389 3 1 -0.007846043 -0.000367408 -0.000691206 4 6 0.033327554 0.002857257 -0.019693154 5 1 0.006629171 -0.002328162 -0.009631640 6 6 0.028359327 0.004725445 -0.008765018 7 1 0.005713310 -0.004961794 0.007185983 8 1 0.002876843 0.005656646 0.003832536 9 6 0.019057044 0.055563176 0.005016444 10 1 0.011167221 -0.014130718 0.003858428 11 1 -0.009300545 0.000153801 -0.001110313 12 6 -0.019871871 -0.052409414 0.060670147 13 1 -0.004130870 0.026727389 -0.001839430 14 6 -0.019382414 -0.046149989 -0.051376810 15 1 0.002863598 0.021824364 -0.015639341 16 1 -0.019355762 0.006220647 -0.002406753 ------------------------------------------------------------------- Cartesian Forces: Max 0.060670147 RMS 0.021289420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.074506984 RMS 0.020256104 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 12 15 13 ITU= 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.06391828 RMS(Int)= 0.00103836 Iteration 2 RMS(Cart)= 0.00212777 RMS(Int)= 0.00006181 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00006180 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07986 -0.00885 0.00000 -0.00594 -0.00594 2.07392 R2 2.07419 -0.00742 0.00000 -0.00498 -0.00498 2.06921 R3 2.60879 -0.04829 0.00000 -0.03241 -0.03241 2.57638 R4 2.08964 -0.00942 0.00000 -0.00632 -0.00632 2.08332 R5 2.86252 0.00170 0.00000 0.00114 0.00114 2.86367 R6 2.09925 -0.00920 0.00000 -0.00618 -0.00618 2.09308 R7 2.09932 -0.00682 0.00000 -0.00458 -0.00458 2.09474 R8 2.85072 0.02380 0.00000 0.01597 0.01597 2.86669 R9 2.13041 -0.01078 0.00000 -0.00724 -0.00724 2.12317 R10 2.07660 -0.00185 0.00000 -0.00124 -0.00124 2.07536 R11 2.77927 0.05943 0.00000 0.03988 0.03988 2.81915 R12 2.09223 -0.00644 0.00000 -0.00432 -0.00432 2.08791 R13 2.46261 0.07451 0.00000 0.05000 0.05000 2.51261 R14 2.09885 -0.01398 0.00000 -0.00938 -0.00938 2.08947 R15 2.07868 -0.01454 0.00000 -0.00976 -0.00976 2.06892 A1 1.99605 0.00517 0.00000 0.00347 0.00347 1.99952 A2 2.15906 -0.00490 0.00000 -0.00329 -0.00329 2.15578 A3 2.12801 -0.00027 0.00000 -0.00018 -0.00018 2.12783 A4 2.10956 -0.00652 0.00000 -0.00438 -0.00438 2.10518 A5 2.19518 -0.00105 0.00000 -0.00070 -0.00070 2.19448 A6 1.97819 0.00759 0.00000 0.00509 0.00509 1.98328 A7 1.91051 -0.00422 0.00000 -0.00283 -0.00283 1.90767 A8 1.93925 -0.00379 0.00000 -0.00254 -0.00254 1.93671 A9 1.93912 0.00630 0.00000 0.00423 0.00423 1.94334 A10 1.85044 0.00152 0.00000 0.00102 0.00101 1.85145 A11 1.90562 0.00184 0.00000 0.00124 0.00124 1.90686 A12 1.91660 -0.00185 0.00000 -0.00124 -0.00124 1.91536 A13 1.92509 -0.02235 0.00000 -0.01500 -0.01510 1.91000 A14 1.91358 -0.00943 0.00000 -0.00633 -0.00625 1.90733 A15 1.92806 0.05535 0.00000 0.03714 0.03721 1.96527 A16 1.85496 0.00531 0.00000 0.00356 0.00343 1.85840 A17 1.83004 -0.00177 0.00000 -0.00119 -0.00113 1.82892 A18 2.00835 -0.02995 0.00000 -0.02010 -0.02012 1.98823 A19 1.95060 -0.01401 0.00000 -0.00940 -0.00956 1.94104 A20 2.08075 0.07235 0.00000 0.04855 0.04841 2.12915 A21 1.93673 -0.02012 0.00000 -0.01350 -0.01372 1.92301 A22 2.03986 0.01374 0.00000 0.00922 0.00912 2.04898 A23 2.11678 0.01279 0.00000 0.00858 0.00848 2.12526 A24 2.03245 -0.01180 0.00000 -0.00792 -0.00803 2.02441 D1 -3.08817 -0.00133 0.00000 -0.00089 -0.00089 -3.08906 D2 0.02736 -0.00046 0.00000 -0.00031 -0.00031 0.02705 D3 0.04031 -0.00087 0.00000 -0.00058 -0.00058 0.03973 D4 -3.12735 0.00000 0.00000 0.00000 0.00000 -3.12735 D5 -0.58766 0.00254 0.00000 0.00171 0.00170 -0.58595 D6 1.45018 -0.00041 0.00000 -0.00028 -0.00027 1.44991 D7 -2.69360 -0.00101 0.00000 -0.00068 -0.00068 -2.69428 D8 2.52957 0.00318 0.00000 0.00214 0.00213 2.53170 D9 -1.71578 0.00023 0.00000 0.00015 0.00016 -1.71562 D10 0.42362 -0.00037 0.00000 -0.00025 -0.00025 0.42337 D11 1.00645 -0.00854 0.00000 -0.00573 -0.00567 1.00078 D12 -1.03044 0.00369 0.00000 0.00248 0.00248 -1.02795 D13 3.02155 0.00863 0.00000 0.00579 0.00572 3.02727 D14 -1.10238 -0.00850 0.00000 -0.00571 -0.00564 -1.10802 D15 -3.13927 0.00373 0.00000 0.00250 0.00251 -3.13676 D16 0.91272 0.00867 0.00000 0.00582 0.00574 0.91847 D17 -3.12430 -0.01034 0.00000 -0.00694 -0.00687 -3.13117 D18 1.12200 0.00190 0.00000 0.00127 0.00128 1.12328 D19 -1.10920 0.00684 0.00000 0.00459 0.00452 -1.10468 D20 2.44600 0.01916 0.00000 0.01286 0.01278 2.45878 D21 0.14811 -0.00901 0.00000 -0.00604 -0.00621 0.14189 D22 -1.76332 0.01985 0.00000 0.01332 0.01340 -1.74991 D23 2.22198 -0.00832 0.00000 -0.00558 -0.00559 2.21638 D24 0.26785 0.00937 0.00000 0.00629 0.00642 0.27427 D25 -2.03004 -0.01880 0.00000 -0.01262 -0.01257 -2.04262 D26 2.34938 0.03604 0.00000 0.02419 0.02421 2.37359 D27 -0.32368 0.00478 0.00000 0.00320 0.00318 -0.32050 D28 0.04543 0.00587 0.00000 0.00394 0.00396 0.04939 D29 -2.62764 -0.02540 0.00000 -0.01704 -0.01706 -2.64470 Item Value Threshold Converged? Maximum Force 0.074507 0.000450 NO RMS Force 0.020256 0.000300 NO Maximum Displacement 0.297021 0.001800 NO RMS Displacement 0.065345 0.001200 NO Predicted change in Energy=-3.391991D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.831211 -0.018080 -0.204365 2 1 0 2.842851 -0.004912 -1.301696 3 1 0 3.815058 0.095474 0.262684 4 6 0 1.693247 -0.149461 0.534912 5 1 0 1.730927 -0.107214 1.635901 6 6 0 0.293996 -0.328602 -0.018628 7 1 0 0.202193 0.231127 -0.969981 8 1 0 0.098906 -1.391048 -0.267426 9 6 0 -0.754224 0.169758 0.958167 10 1 0 -0.558083 1.249674 1.198255 11 1 0 -0.660364 -0.381523 1.903363 12 6 0 -2.129965 0.151648 0.381485 13 1 0 -2.873864 -0.170875 1.132047 14 6 0 -2.393170 -0.408510 -0.795301 15 1 0 -3.296663 -1.041906 -0.866611 16 1 0 -1.603375 -0.615448 -1.524716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097472 0.000000 3 H 1.094981 1.844600 0.000000 4 C 1.363361 2.171546 2.153181 0.000000 5 H 2.145961 3.142661 2.504079 1.102443 0.000000 6 C 2.562885 2.871881 3.557647 1.515387 2.202555 7 H 2.749548 2.671858 3.819773 2.152392 3.040086 8 H 3.058514 3.243504 4.037394 2.174213 2.816802 9 C 3.773872 4.251639 4.622505 2.504228 2.590755 10 H 3.880961 4.403418 4.618640 2.732414 2.696710 11 H 4.094595 4.763062 4.790487 2.732397 2.421788 12 C 4.998530 5.252286 5.946476 3.838119 4.067807 13 H 5.861503 6.215422 6.750438 4.606031 4.632712 14 C 5.272172 5.275911 6.317866 4.305272 4.796842 15 H 6.248010 6.241657 7.290097 5.259270 5.693230 16 H 4.665376 4.493486 5.749750 3.914962 4.622269 6 7 8 9 10 6 C 0.000000 7 H 1.107609 0.000000 8 H 1.108491 1.770792 0.000000 9 C 1.516989 2.153196 2.160098 0.000000 10 H 2.167440 2.513305 3.090836 1.123535 0.000000 11 H 2.146545 3.061936 2.511564 1.098234 1.780012 12 C 2.503262 2.696616 2.787268 1.491829 2.084127 13 H 3.374058 3.747299 3.504955 2.153866 2.717569 14 C 2.798297 2.678722 2.730289 2.468844 3.176694 15 H 3.757753 3.724686 3.465662 3.355881 4.124903 16 H 2.439385 2.069902 2.253907 2.739035 3.462064 11 12 13 14 15 11 H 0.000000 12 C 2.181768 0.000000 13 H 2.353483 1.104875 0.000000 14 C 3.207200 1.329616 2.000552 0.000000 15 H 3.880584 2.084106 2.220830 1.105701 0.000000 16 H 3.563105 2.121164 2.978284 1.094827 1.866063 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.887384 -0.411482 -0.134251 2 1 0 2.865183 -1.464726 -0.441872 3 1 0 3.888248 0.031181 -0.098146 4 6 0 1.769636 0.308182 0.168199 5 1 0 1.842866 1.377931 0.424436 6 6 0 0.349114 -0.219543 0.163617 7 1 0 0.244301 -0.981791 -0.633121 8 1 0 0.114987 -0.736492 1.115825 9 6 0 -0.652919 0.894200 -0.074633 10 1 0 -0.417497 1.407408 -1.045984 11 1 0 -0.545994 1.652707 0.712356 12 6 0 -2.045908 0.386478 -0.240028 13 1 0 -2.775262 1.050786 0.257451 14 6 0 -2.362153 -0.886527 -0.022484 15 1 0 -3.285789 -1.090670 0.550053 16 1 0 -1.601963 -1.674180 -0.003516 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0644534 1.6005205 1.4431716 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3847462219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4907812. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.519077097 A.U. after 12 cycles Convg = 0.6997D-08 -V/T = 2.0060 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 -0.014241972 -0.000478260 0.013560553 2 1 -0.003943688 -0.001572502 0.006638806 3 1 -0.006019021 -0.000260501 -0.000561198 4 6 0.019867155 0.001828085 -0.011745097 5 1 0.005517609 -0.002368575 -0.007283993 6 6 0.016418180 0.003798221 -0.009257846 7 1 0.002716399 -0.004254345 0.004399131 8 1 0.001339683 0.004198636 0.002782513 9 6 0.010152091 0.049719793 -0.003558466 10 1 0.009415585 -0.012253424 0.004312443 11 1 -0.008835070 0.000177577 -0.000484433 12 6 -0.012643539 -0.063460257 0.033629215 13 1 -0.004055691 0.025490497 -0.000515008 14 6 -0.006639354 -0.027527982 -0.017009251 15 1 0.001338410 0.019941459 -0.012655095 16 1 -0.010386776 0.007021578 -0.002252273 ------------------------------------------------------------------- Cartesian Forces: Max 0.063460257 RMS 0.015990542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034772211 RMS 0.011508572 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 12 16 13 ITU= 0 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.06353558 RMS(Int)= 0.00101973 Iteration 2 RMS(Cart)= 0.00175055 RMS(Int)= 0.00013708 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00013708 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07392 -0.00670 0.00000 -0.00963 -0.00963 2.06429 R2 2.06921 -0.00567 0.00000 -0.00816 -0.00816 2.06105 R3 2.57638 -0.03107 0.00000 -0.04468 -0.04468 2.53170 R4 2.08332 -0.00718 0.00000 -0.01032 -0.01032 2.07300 R5 2.86367 0.00097 0.00000 0.00140 0.00140 2.86507 R6 2.09308 -0.00615 0.00000 -0.00885 -0.00885 2.08423 R7 2.09474 -0.00488 0.00000 -0.00702 -0.00702 2.08772 R8 2.86669 0.01561 0.00000 0.02245 0.02245 2.88915 R9 2.12317 -0.00921 0.00000 -0.01324 -0.01324 2.10993 R10 2.07536 -0.00126 0.00000 -0.00182 -0.00182 2.07354 R11 2.81915 0.02987 0.00000 0.04295 0.04295 2.86210 R12 2.08791 -0.00506 0.00000 -0.00728 -0.00728 2.08063 R13 2.51261 0.03159 0.00000 0.04543 0.04543 2.55804 R14 2.08947 -0.01170 0.00000 -0.01682 -0.01682 2.07265 R15 2.06892 -0.00732 0.00000 -0.01052 -0.01052 2.05840 A1 1.99952 0.00419 0.00000 0.00603 0.00603 2.00555 A2 2.15578 -0.00413 0.00000 -0.00594 -0.00594 2.14984 A3 2.12783 -0.00006 0.00000 -0.00009 -0.00009 2.12774 A4 2.10518 -0.00527 0.00000 -0.00758 -0.00758 2.09760 A5 2.19448 -0.00083 0.00000 -0.00119 -0.00119 2.19329 A6 1.98328 0.00612 0.00000 0.00879 0.00879 1.99208 A7 1.90767 -0.00236 0.00000 -0.00340 -0.00341 1.90426 A8 1.93671 -0.00276 0.00000 -0.00397 -0.00397 1.93273 A9 1.94334 0.00549 0.00000 0.00789 0.00790 1.95124 A10 1.85145 0.00085 0.00000 0.00122 0.00122 1.85267 A11 1.90686 0.00060 0.00000 0.00086 0.00086 1.90773 A12 1.91536 -0.00203 0.00000 -0.00292 -0.00291 1.91245 A13 1.91000 -0.01303 0.00000 -0.01874 -0.01892 1.89107 A14 1.90733 -0.00025 0.00000 -0.00035 -0.00022 1.90710 A15 1.96527 0.02425 0.00000 0.03487 0.03491 2.00018 A16 1.85840 0.00096 0.00000 0.00138 0.00132 1.85972 A17 1.82892 0.00519 0.00000 0.00747 0.00755 1.83647 A18 1.98823 -0.01855 0.00000 -0.02667 -0.02669 1.96154 A19 1.94104 -0.00335 0.00000 -0.00482 -0.00528 1.93576 A20 2.12915 0.03477 0.00000 0.05000 0.04961 2.17876 A21 1.92301 -0.00628 0.00000 -0.00903 -0.00956 1.91345 A22 2.04898 0.01244 0.00000 0.01789 0.01758 2.06656 A23 2.12526 0.00590 0.00000 0.00849 0.00818 2.13344 A24 2.02441 -0.00679 0.00000 -0.00976 -0.01009 2.01432 D1 -3.08906 -0.00133 0.00000 -0.00191 -0.00191 -3.09097 D2 0.02705 -0.00049 0.00000 -0.00070 -0.00070 0.02634 D3 0.03973 -0.00082 0.00000 -0.00118 -0.00118 0.03855 D4 -3.12735 0.00002 0.00000 0.00003 0.00003 -3.12732 D5 -0.58595 0.00192 0.00000 0.00276 0.00275 -0.58320 D6 1.44991 -0.00008 0.00000 -0.00012 -0.00012 1.44979 D7 -2.69428 -0.00078 0.00000 -0.00112 -0.00112 -2.69540 D8 2.53170 0.00257 0.00000 0.00370 0.00370 2.53540 D9 -1.71562 0.00057 0.00000 0.00082 0.00083 -1.71479 D10 0.42337 -0.00013 0.00000 -0.00018 -0.00018 0.42319 D11 1.00078 -0.00521 0.00000 -0.00749 -0.00740 0.99338 D12 -1.02795 0.00113 0.00000 0.00162 0.00166 -1.02630 D13 3.02727 0.00740 0.00000 0.01064 0.01053 3.03780 D14 -1.10802 -0.00617 0.00000 -0.00887 -0.00879 -1.11681 D15 -3.13676 0.00017 0.00000 0.00024 0.00027 -3.13649 D16 0.91847 0.00644 0.00000 0.00926 0.00914 0.92761 D17 -3.13117 -0.00639 0.00000 -0.00919 -0.00911 -3.14028 D18 1.12328 -0.00005 0.00000 -0.00008 -0.00005 1.12323 D19 -1.10468 0.00622 0.00000 0.00894 0.00882 -1.09586 D20 2.45878 0.01490 0.00000 0.02142 0.02129 2.48007 D21 0.14189 -0.00936 0.00000 -0.01345 -0.01376 0.12813 D22 -1.74991 0.01528 0.00000 0.02197 0.02217 -1.72774 D23 2.21638 -0.00898 0.00000 -0.01291 -0.01288 2.20351 D24 0.27427 0.01021 0.00000 0.01468 0.01487 0.28914 D25 -2.04262 -0.01404 0.00000 -0.02019 -0.02018 -2.06280 D26 2.37359 0.03090 0.00000 0.04443 0.04452 2.41810 D27 -0.32050 0.00365 0.00000 0.00525 0.00523 -0.31527 D28 0.04939 0.00592 0.00000 0.00852 0.00854 0.05793 D29 -2.64470 -0.02132 0.00000 -0.03066 -0.03075 -2.67545 Item Value Threshold Converged? Maximum Force 0.034772 0.000450 NO RMS Force 0.011509 0.000300 NO Maximum Displacement 0.295653 0.001800 NO RMS Displacement 0.064373 0.001200 NO Predicted change in Energy=-2.592180D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859513 -0.005343 -0.172391 2 1 0 2.875091 0.001280 -1.264635 3 1 0 3.834009 0.117797 0.301677 4 6 0 1.735443 -0.139957 0.543977 5 1 0 1.770494 -0.092365 1.639367 6 6 0 0.343025 -0.332978 -0.023970 7 1 0 0.261821 0.218116 -0.975887 8 1 0 0.163816 -1.395509 -0.267768 9 6 0 -0.736553 0.160645 0.939511 10 1 0 -0.537003 1.234599 1.170674 11 1 0 -0.651916 -0.384295 1.888131 12 6 0 -2.143499 0.129141 0.379694 13 1 0 -2.867462 -0.171305 1.152908 14 6 0 -2.491240 -0.420928 -0.807271 15 1 0 -3.417029 -1.006714 -0.859600 16 1 0 -1.759828 -0.632082 -1.586329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092375 0.000000 3 H 1.090663 1.840227 0.000000 4 C 1.339716 2.142388 2.128175 0.000000 5 H 2.115656 3.108397 2.468132 1.096983 0.000000 6 C 2.542063 2.839425 3.534998 1.516129 2.205051 7 H 2.728286 2.638100 3.795096 2.147036 3.035135 8 H 3.034542 3.208703 4.010571 2.169182 2.813674 9 C 3.767701 4.234102 4.615052 2.521422 2.615167 10 H 3.857149 4.369689 4.594360 2.728765 2.702785 11 H 4.088948 4.746407 4.784606 2.750624 2.452586 12 C 5.035178 5.282652 5.978028 3.891734 4.117667 13 H 5.880664 6.233074 6.761501 4.643115 4.664066 14 C 5.404289 5.402309 6.444282 4.446309 4.925076 15 H 6.392964 6.385208 7.429041 5.410108 5.830204 16 H 4.871379 4.689040 5.951293 4.122779 4.812440 6 7 8 9 10 6 C 0.000000 7 H 1.102925 0.000000 8 H 1.104774 1.764886 0.000000 9 C 1.528871 2.160741 2.165595 0.000000 10 H 2.158453 2.505809 3.078593 1.116528 0.000000 11 H 2.156078 3.066010 2.517117 1.097271 1.774477 12 C 2.561114 2.762441 2.840329 1.514558 2.104404 13 H 3.423216 3.804712 3.564498 2.167142 2.721750 14 C 2.941829 2.831282 2.879270 2.543305 3.236059 15 H 3.910270 3.879133 3.650189 3.432853 4.176129 16 H 2.636744 2.276520 2.453942 2.838199 3.546952 11 12 13 14 15 11 H 0.000000 12 C 2.182618 0.000000 13 H 2.344048 1.101023 0.000000 14 C 3.263380 1.353656 2.011506 0.000000 15 H 3.947567 2.109004 2.247248 1.096800 0.000000 16 H 3.655235 2.142874 2.990417 1.089257 1.847918 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.909241 -0.417564 -0.133017 2 1 0 2.877371 -1.468334 -0.429917 3 1 0 3.907224 0.021426 -0.103649 4 6 0 1.813454 0.294372 0.162343 5 1 0 1.897919 1.359930 0.408969 6 6 0 0.391649 -0.232035 0.165971 7 1 0 0.288448 -0.998472 -0.620392 8 1 0 0.164662 -0.739045 1.120928 9 6 0 -0.626808 0.881982 -0.077256 10 1 0 -0.379661 1.378807 -1.046131 11 1 0 -0.520108 1.646700 0.702375 12 6 0 -2.057076 0.406938 -0.227431 13 1 0 -2.756745 1.109106 0.251813 14 6 0 -2.475432 -0.863827 -0.021232 15 1 0 -3.422679 -1.021787 0.508618 16 1 0 -1.786598 -1.707532 -0.008871 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2342468 1.5410069 1.3959647 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.5364816853 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4907958. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.528187948 A.U. after 11 cycles Convg = 0.9849D-08 -V/T = 2.0062 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 0.003232861 0.001562854 0.001289953 2 1 -0.002578873 -0.001358219 0.003054756 3 1 -0.003036277 0.000000032 -0.000166352 4 6 -0.001131667 0.000036917 0.000168404 5 1 0.003763588 -0.002432594 -0.003447634 6 6 0.006584543 0.002950008 -0.006444188 7 1 0.000872935 -0.002741048 0.001538898 8 1 0.000388428 0.002024452 0.001925132 9 6 0.002718065 0.041509664 -0.011858873 10 1 0.007021167 -0.008589184 0.004823092 11 1 -0.007476572 -0.000282549 -0.000093613 12 6 -0.008130851 -0.068613586 0.011316660 13 1 -0.004015073 0.023572869 0.001352707 14 6 0.007867998 -0.011277757 0.008595775 15 1 -0.002079033 0.016518051 -0.008741310 16 1 -0.004001240 0.007120090 -0.003313408 ------------------------------------------------------------------- Cartesian Forces: Max 0.068613586 RMS 0.013252645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025957147 RMS 0.006225042 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 12 17 13 ITU= 0 0 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.05630568 RMS(Int)= 0.00162236 Iteration 2 RMS(Cart)= 0.00201766 RMS(Int)= 0.00060388 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00060388 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06429 -0.00310 0.00000 -0.01399 -0.01399 2.05030 R2 2.06105 -0.00278 0.00000 -0.01255 -0.01255 2.04850 R3 2.53170 -0.00422 0.00000 -0.01901 -0.01901 2.51269 R4 2.07300 -0.00343 0.00000 -0.01545 -0.01545 2.05755 R5 2.86507 0.00029 0.00000 0.00131 0.00131 2.86638 R6 2.08423 -0.00276 0.00000 -0.01245 -0.01245 2.07177 R7 2.08772 -0.00244 0.00000 -0.01098 -0.01098 2.07674 R8 2.88915 0.00701 0.00000 0.03159 0.03159 2.92074 R9 2.10993 -0.00601 0.00000 -0.02710 -0.02710 2.08283 R10 2.07354 -0.00052 0.00000 -0.00233 -0.00233 2.07121 R11 2.86210 0.00690 0.00000 0.03111 0.03111 2.89321 R12 2.08063 -0.00284 0.00000 -0.01282 -0.01282 2.06781 R13 2.55804 -0.00244 0.00000 -0.01102 -0.01102 2.54702 R14 2.07265 -0.00665 0.00000 -0.02999 -0.02999 2.04266 R15 2.05840 -0.00170 0.00000 -0.00764 -0.00764 2.05075 A1 2.00555 0.00264 0.00000 0.01191 0.01191 2.01745 A2 2.14984 -0.00288 0.00000 -0.01297 -0.01297 2.13687 A3 2.12774 0.00024 0.00000 0.00108 0.00108 2.12882 A4 2.09760 -0.00333 0.00000 -0.01500 -0.01500 2.08260 A5 2.19329 -0.00068 0.00000 -0.00307 -0.00307 2.19022 A6 1.99208 0.00402 0.00000 0.01813 0.01813 2.01020 A7 1.90426 -0.00070 0.00000 -0.00318 -0.00322 1.90104 A8 1.93273 -0.00168 0.00000 -0.00757 -0.00755 1.92519 A9 1.95124 0.00312 0.00000 0.01408 0.01408 1.96532 A10 1.85267 0.00035 0.00000 0.00159 0.00157 1.85424 A11 1.90773 0.00015 0.00000 0.00067 0.00066 1.90838 A12 1.91245 -0.00137 0.00000 -0.00618 -0.00615 1.90630 A13 1.89107 -0.00614 0.00000 -0.02768 -0.02812 1.86295 A14 1.90710 0.00411 0.00000 0.01853 0.01876 1.92586 A15 2.00018 0.00582 0.00000 0.02623 0.02616 2.02633 A16 1.85972 -0.00122 0.00000 -0.00549 -0.00511 1.85461 A17 1.83647 0.00769 0.00000 0.03466 0.03485 1.87132 A18 1.96154 -0.01066 0.00000 -0.04806 -0.04795 1.91359 A19 1.93576 0.00216 0.00000 0.00973 0.00764 1.94340 A20 2.17876 0.01109 0.00000 0.05000 0.04824 2.22700 A21 1.91345 0.00253 0.00000 0.01139 0.00928 1.92273 A22 2.06656 0.00860 0.00000 0.03880 0.03692 2.10348 A23 2.13344 0.00239 0.00000 0.01077 0.00890 2.14233 A24 2.01432 -0.00254 0.00000 -0.01147 -0.01342 2.00090 D1 -3.09097 -0.00129 0.00000 -0.00580 -0.00578 -3.09675 D2 0.02634 -0.00047 0.00000 -0.00214 -0.00215 0.02419 D3 0.03855 -0.00075 0.00000 -0.00337 -0.00335 0.03520 D4 -3.12732 0.00007 0.00000 0.00029 0.00028 -3.12704 D5 -0.58320 0.00124 0.00000 0.00560 0.00558 -0.57762 D6 1.44979 0.00029 0.00000 0.00129 0.00129 1.45109 D7 -2.69540 -0.00048 0.00000 -0.00217 -0.00219 -2.69759 D8 2.53540 0.00193 0.00000 0.00868 0.00869 2.54409 D9 -1.71479 0.00097 0.00000 0.00437 0.00439 -1.71040 D10 0.42319 0.00020 0.00000 0.00091 0.00091 0.42411 D11 0.99338 -0.00288 0.00000 -0.01299 -0.01287 0.98051 D12 -1.02630 -0.00028 0.00000 -0.00125 -0.00116 -1.02746 D13 3.03780 0.00611 0.00000 0.02755 0.02738 3.06518 D14 -1.11681 -0.00412 0.00000 -0.01857 -0.01847 -1.13529 D15 -3.13649 -0.00151 0.00000 -0.00683 -0.00676 3.13993 D16 0.92761 0.00487 0.00000 0.02197 0.02178 0.94939 D17 -3.14028 -0.00385 0.00000 -0.01738 -0.01728 3.12562 D18 1.12323 -0.00125 0.00000 -0.00564 -0.00557 1.11766 D19 -1.09586 0.00513 0.00000 0.02315 0.02297 -1.07289 D20 2.48007 0.01163 0.00000 0.05245 0.05224 2.53231 D21 0.12813 -0.00929 0.00000 -0.04188 -0.04250 0.08563 D22 -1.72774 0.01250 0.00000 0.05636 0.05699 -1.67075 D23 2.20351 -0.00842 0.00000 -0.03797 -0.03775 2.16576 D24 0.28914 0.01025 0.00000 0.04620 0.04640 0.33554 D25 -2.06280 -0.01067 0.00000 -0.04813 -0.04834 -2.11113 D26 2.41810 0.02596 0.00000 0.11705 0.11755 2.53566 D27 -0.31527 0.00257 0.00000 0.01161 0.01165 -0.30362 D28 0.05793 0.00546 0.00000 0.02461 0.02457 0.08249 D29 -2.67545 -0.01793 0.00000 -0.08083 -0.08133 -2.75678 Item Value Threshold Converged? Maximum Force 0.025957 0.000450 NO RMS Force 0.006225 0.000300 NO Maximum Displacement 0.232950 0.001800 NO RMS Displacement 0.055665 0.001200 NO Predicted change in Energy=-1.793056D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.891850 0.007282 -0.153299 2 1 0 2.899067 0.003928 -1.238244 3 1 0 3.857690 0.138868 0.320977 4 6 0 1.773560 -0.129807 0.552835 5 1 0 1.819154 -0.076960 1.639401 6 6 0 0.386527 -0.335652 -0.025543 7 1 0 0.314927 0.202835 -0.977833 8 1 0 0.224670 -1.397098 -0.259753 9 6 0 -0.731376 0.152217 0.923732 10 1 0 -0.520825 1.211407 1.144188 11 1 0 -0.675972 -0.377538 1.881642 12 6 0 -2.159413 0.078348 0.376668 13 1 0 -2.876213 -0.167268 1.166118 14 6 0 -2.564117 -0.445011 -0.797615 15 1 0 -3.517746 -0.948038 -0.874842 16 1 0 -1.883099 -0.637411 -1.620344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084974 0.000000 3 H 1.084020 1.835302 0.000000 4 C 1.329658 2.119579 2.114129 0.000000 5 H 2.090825 3.074671 2.437305 1.088806 0.000000 6 C 2.531910 2.810483 3.520542 1.516823 2.211647 7 H 2.712679 2.604834 3.773879 2.140375 3.031649 8 H 3.016200 3.173755 3.986887 2.159950 2.809258 9 C 3.782693 4.228031 4.628500 2.547902 2.658929 10 H 3.844442 4.339314 4.582511 2.722638 2.716731 11 H 4.125339 4.760263 4.822493 2.797732 2.524813 12 C 5.079485 5.310527 6.017665 3.942415 4.177033 13 H 5.919618 6.258125 6.793631 4.690192 4.720023 14 C 5.512466 5.499280 6.544598 4.553955 5.028675 15 H 6.520443 6.497214 7.550391 5.541270 5.963446 16 H 5.036664 4.840086 6.109664 4.283868 4.964546 6 7 8 9 10 6 C 0.000000 7 H 1.096335 0.000000 8 H 1.098963 1.756010 0.000000 9 C 1.545590 2.171005 2.171414 0.000000 10 H 2.141250 2.493726 3.054687 1.102187 0.000000 11 H 2.183578 3.081445 2.536973 1.096038 1.758595 12 C 2.610552 2.823566 2.875035 1.531021 2.134919 13 H 3.477626 3.862237 3.627819 2.182005 2.729300 14 C 3.051943 2.956531 2.995513 2.584310 3.269459 15 H 4.042236 4.003061 3.819119 3.494179 4.209658 16 H 2.790278 2.439293 2.621264 2.902120 3.593961 11 12 13 14 15 11 H 0.000000 12 C 2.161799 0.000000 13 H 2.323198 1.094240 0.000000 14 C 3.278423 1.347824 2.007683 0.000000 15 H 3.999919 2.113011 2.277429 1.080930 0.000000 16 H 3.713299 2.139326 2.995276 1.085212 1.823275 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.937230 -0.420470 -0.129970 2 1 0 2.890378 -1.467395 -0.410903 3 1 0 3.930123 0.013908 -0.105931 4 6 0 1.850635 0.290339 0.156478 5 1 0 1.952348 1.348590 0.391550 6 6 0 0.429146 -0.238856 0.165158 7 1 0 0.333026 -1.012312 -0.605865 8 1 0 0.211350 -0.731196 1.123221 9 6 0 -0.618694 0.868860 -0.087518 10 1 0 -0.353085 1.344486 -1.045666 11 1 0 -0.538089 1.650959 0.676108 12 6 0 -2.073993 0.406598 -0.199073 13 1 0 -2.760374 1.145797 0.224987 14 6 0 -2.558203 -0.837433 -0.013172 15 1 0 -3.534804 -0.986510 0.425501 16 1 0 -1.927605 -1.720555 -0.024413 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5270903 1.4901207 1.3558659 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3271225792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4907958. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.536993741 A.U. after 11 cycles Convg = 0.8351D-08 -V/T = 2.0059 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 0.007558720 0.001999726 -0.003730474 2 1 -0.000796553 -0.000960549 -0.002150458 3 1 0.001102672 0.000389800 0.001122996 4 6 -0.010762006 -0.000119793 0.003909520 5 1 0.001395363 -0.002372349 0.002172773 6 6 -0.001351489 0.001417067 0.000562201 7 1 -0.000578380 -0.000343428 -0.001744196 8 1 -0.000332440 -0.001442761 0.000707402 9 6 -0.000944908 0.027075482 -0.017764751 10 1 0.003027014 -0.000146464 0.005404583 11 1 -0.002982874 -0.001741295 -0.000142135 12 6 0.000261390 -0.055364200 0.013064060 13 1 -0.003874138 0.020270024 0.004476350 14 6 0.016904646 -0.004108428 0.002331864 15 1 -0.008977816 0.009663550 -0.004195371 16 1 0.000350798 0.005783618 -0.004024364 ------------------------------------------------------------------- Cartesian Forces: Max 0.055364200 RMS 0.010771113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019313676 RMS 0.004604359 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 12 18 13 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03846272 RMS(Int)= 0.00091694 Iteration 2 RMS(Cart)= 0.00119079 RMS(Int)= 0.00031179 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00031179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05030 0.00215 0.00000 0.01156 0.01156 2.06187 R2 2.04850 0.00152 0.00000 0.00819 0.00819 2.05669 R3 2.51269 0.00929 0.00000 0.05000 0.05000 2.56269 R4 2.05755 0.00211 0.00000 0.01137 0.01137 2.06891 R5 2.86638 -0.00101 0.00000 -0.00546 -0.00546 2.86093 R6 2.07177 0.00138 0.00000 0.00745 0.00745 2.07922 R7 2.07674 0.00129 0.00000 0.00696 0.00696 2.08370 R8 2.92074 -0.00279 0.00000 -0.01501 -0.01501 2.90573 R9 2.08283 0.00152 0.00000 0.00819 0.00819 2.09102 R10 2.07121 0.00056 0.00000 0.00304 0.00304 2.07425 R11 2.89321 -0.00737 0.00000 -0.03967 -0.03967 2.85354 R12 2.06781 0.00122 0.00000 0.00655 0.00655 2.07436 R13 2.54702 -0.00176 0.00000 -0.00947 -0.00947 2.53755 R14 2.04266 0.00372 0.00000 0.02004 0.02004 2.06270 R15 2.05075 0.00225 0.00000 0.01209 0.01209 2.06284 A1 2.01745 0.00098 0.00000 0.00529 0.00528 2.02274 A2 2.13687 -0.00091 0.00000 -0.00491 -0.00491 2.13197 A3 2.12882 -0.00007 0.00000 -0.00036 -0.00036 2.12846 A4 2.08260 -0.00054 0.00000 -0.00292 -0.00293 2.07967 A5 2.19022 -0.00088 0.00000 -0.00472 -0.00472 2.18549 A6 2.01020 0.00143 0.00000 0.00771 0.00771 2.01791 A7 1.90104 0.00113 0.00000 0.00611 0.00611 1.90715 A8 1.92519 -0.00032 0.00000 -0.00175 -0.00175 1.92343 A9 1.96532 -0.00071 0.00000 -0.00380 -0.00381 1.96151 A10 1.85424 -0.00015 0.00000 -0.00079 -0.00079 1.85346 A11 1.90838 -0.00001 0.00000 -0.00004 -0.00003 1.90835 A12 1.90630 0.00009 0.00000 0.00047 0.00046 1.90676 A13 1.86295 0.00074 0.00000 0.00400 0.00411 1.86706 A14 1.92586 0.00268 0.00000 0.01443 0.01419 1.94005 A15 2.02633 -0.00408 0.00000 -0.02194 -0.02196 2.00437 A16 1.85461 -0.00164 0.00000 -0.00883 -0.00878 1.84582 A17 1.87132 0.00528 0.00000 0.02841 0.02853 1.89985 A18 1.91359 -0.00263 0.00000 -0.01414 -0.01413 1.89946 A19 1.94340 0.00313 0.00000 0.01682 0.01594 1.95934 A20 2.22700 -0.00334 0.00000 -0.01799 -0.01867 2.20833 A21 1.92273 0.00864 0.00000 0.04652 0.04587 1.96860 A22 2.10348 0.00256 0.00000 0.01379 0.01259 2.11608 A23 2.14233 0.00074 0.00000 0.00399 0.00280 2.14513 A24 2.00090 0.00092 0.00000 0.00496 0.00375 2.00465 D1 -3.09675 -0.00111 0.00000 -0.00598 -0.00597 -3.10272 D2 0.02419 -0.00036 0.00000 -0.00193 -0.00193 0.02226 D3 0.03520 -0.00058 0.00000 -0.00311 -0.00310 0.03210 D4 -3.12704 0.00017 0.00000 0.00094 0.00093 -3.12611 D5 -0.57762 0.00035 0.00000 0.00187 0.00186 -0.57575 D6 1.45109 0.00065 0.00000 0.00349 0.00348 1.45456 D7 -2.69759 0.00003 0.00000 0.00015 0.00015 -2.69744 D8 2.54409 0.00105 0.00000 0.00566 0.00567 2.54975 D9 -1.71040 0.00135 0.00000 0.00728 0.00728 -1.70312 D10 0.42411 0.00073 0.00000 0.00394 0.00395 0.42806 D11 0.98051 -0.00087 0.00000 -0.00467 -0.00466 0.97585 D12 -1.02746 -0.00070 0.00000 -0.00375 -0.00380 -1.03126 D13 3.06518 0.00387 0.00000 0.02084 0.02088 3.08606 D14 -1.13529 -0.00184 0.00000 -0.00988 -0.00987 -1.14515 D15 3.13993 -0.00166 0.00000 -0.00896 -0.00901 3.13092 D16 0.94939 0.00290 0.00000 0.01563 0.01567 0.96506 D17 3.12562 -0.00171 0.00000 -0.00918 -0.00916 3.11646 D18 1.11766 -0.00153 0.00000 -0.00826 -0.00831 1.10935 D19 -1.07289 0.00303 0.00000 0.01634 0.01637 -1.05651 D20 2.53231 0.00807 0.00000 0.04346 0.04356 2.57586 D21 0.08563 -0.00919 0.00000 -0.04948 -0.04924 0.03639 D22 -1.67075 0.01034 0.00000 0.05565 0.05557 -1.61519 D23 2.16576 -0.00693 0.00000 -0.03730 -0.03723 2.12852 D24 0.33554 0.00991 0.00000 0.05335 0.05312 0.38867 D25 -2.11113 -0.00735 0.00000 -0.03959 -0.03967 -2.15081 D26 2.53566 0.01931 0.00000 0.10397 0.10436 2.64002 D27 -0.30362 0.00206 0.00000 0.01110 0.01129 -0.29232 D28 0.08249 0.00388 0.00000 0.02089 0.02070 0.10319 D29 -2.75678 -0.01337 0.00000 -0.07198 -0.07237 -2.82915 Item Value Threshold Converged? Maximum Force 0.019314 0.000450 NO RMS Force 0.004604 0.000300 NO Maximum Displacement 0.161568 0.001800 NO RMS Displacement 0.038911 0.001200 NO Predicted change in Energy=-1.422673D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.882116 0.005476 -0.178646 2 1 0 2.872535 -0.005068 -1.269646 3 1 0 3.856984 0.137587 0.286853 4 6 0 1.749225 -0.129813 0.554367 5 1 0 1.810615 -0.075346 1.646109 6 6 0 0.361125 -0.335879 -0.013716 7 1 0 0.278296 0.197404 -0.972544 8 1 0 0.196654 -1.402486 -0.239825 9 6 0 -0.740666 0.156017 0.939408 10 1 0 -0.525224 1.218434 1.161316 11 1 0 -0.692142 -0.365741 1.903897 12 6 0 -2.145215 0.046137 0.395937 13 1 0 -2.881913 -0.153637 1.184809 14 6 0 -2.504574 -0.464578 -0.792834 15 1 0 -3.481531 -0.929493 -0.937263 16 1 0 -1.797601 -0.618913 -1.610134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091093 0.000000 3 H 1.088352 1.847209 0.000000 4 C 1.356117 2.145789 2.141428 0.000000 5 H 2.117634 3.103907 2.465875 1.094822 0.000000 6 C 2.549337 2.827363 3.540557 1.513936 2.218990 7 H 2.728917 2.619034 3.794294 2.145265 3.046266 8 H 3.032788 3.189615 4.005899 2.158915 2.814768 9 C 3.794372 4.238053 4.643765 2.535649 2.657441 10 H 3.857037 4.353309 4.597463 2.712799 2.713860 11 H 4.153324 4.786270 4.854144 2.799494 2.532701 12 C 5.060222 5.287211 6.003886 3.901630 4.150455 13 H 5.925230 6.257802 6.804695 4.673913 4.715798 14 C 5.441930 5.417730 6.480567 4.474575 4.972001 15 H 6.476547 6.429556 7.516044 5.497750 5.950646 16 H 4.933434 4.722596 6.012087 4.183809 4.890584 6 7 8 9 10 6 C 0.000000 7 H 1.100275 0.000000 8 H 1.102645 1.761588 0.000000 9 C 1.537645 2.166924 2.167509 0.000000 10 H 2.140608 2.498301 3.058354 1.106521 0.000000 11 H 2.188036 3.087523 2.541721 1.097645 1.757527 12 C 2.568168 2.787297 2.826137 1.510030 2.141134 13 H 3.462220 3.842437 3.614800 2.177394 2.727107 14 C 2.972510 2.866161 2.912408 2.548955 3.251008 15 H 3.996413 3.925231 3.773485 3.494648 4.213950 16 H 2.699770 2.319966 2.543381 2.866670 3.560298 11 12 13 14 15 11 H 0.000000 12 C 2.134247 0.000000 13 H 2.314557 1.097704 0.000000 14 C 3.250698 1.342812 2.037189 0.000000 15 H 4.021281 2.124857 2.337666 1.091536 0.000000 16 H 3.692500 2.141833 3.033796 1.091609 1.839792 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.928978 -0.428463 -0.128154 2 1 0 2.872404 -1.482935 -0.402695 3 1 0 3.927730 0.003255 -0.103184 4 6 0 1.823489 0.303277 0.157337 5 1 0 1.933761 1.367098 0.391342 6 6 0 0.404622 -0.224718 0.163803 7 1 0 0.304789 -1.007089 -0.603356 8 1 0 0.183335 -0.710187 1.128778 9 6 0 -0.632514 0.880008 -0.097503 10 1 0 -0.360718 1.357650 -1.057905 11 1 0 -0.566165 1.672631 0.658917 12 6 0 -2.062466 0.401514 -0.177955 13 1 0 -2.773003 1.149532 0.196957 14 6 0 -2.494590 -0.858257 -0.006527 15 1 0 -3.496547 -1.066339 0.373257 16 1 0 -1.830699 -1.723780 -0.048118 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2879691 1.5221180 1.3778775 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9127084537 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4907958. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542581205 A.U. after 12 cycles Convg = 0.5541D-08 -V/T = 2.0063 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 -0.014562936 -0.000774565 0.009663798 2 1 -0.000994171 -0.000731657 0.002326391 3 1 -0.001957801 -0.000071353 0.000043829 4 6 0.016138917 0.003033708 -0.009441684 5 1 0.001373847 -0.002306077 -0.002234190 6 6 0.002721911 -0.000431968 -0.000893428 7 1 0.000289488 -0.001505612 0.000729762 8 1 -0.000147070 0.000820775 0.001024595 9 6 0.003105746 0.025634022 -0.010413889 10 1 0.000890387 -0.002121047 0.003688543 11 1 -0.000186665 -0.001728438 -0.000750164 12 6 -0.006579876 -0.046747604 0.013364896 13 1 -0.002444655 0.017502845 -0.000523504 14 6 0.005735715 -0.005670480 -0.005219389 15 1 -0.000700097 0.010781033 -0.002216240 16 1 -0.002682740 0.004316419 0.000850672 ------------------------------------------------------------------- Cartesian Forces: Max 0.046747604 RMS 0.009638129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021299982 RMS 0.004429227 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 12 19 13 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01506997 RMS(Int)= 0.00011511 Iteration 2 RMS(Cart)= 0.00014572 RMS(Int)= 0.00004625 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06187 -0.00231 0.00000 -0.00543 -0.00543 2.05643 R2 2.05669 -0.00174 0.00000 -0.00409 -0.00409 2.05260 R3 2.56269 -0.02130 0.00000 -0.05000 -0.05000 2.51269 R4 2.06891 -0.00226 0.00000 -0.00531 -0.00531 2.06360 R5 2.86093 0.00002 0.00000 0.00005 0.00005 2.86098 R6 2.07922 -0.00139 0.00000 -0.00326 -0.00326 2.07596 R7 2.08370 -0.00098 0.00000 -0.00230 -0.00230 2.08139 R8 2.90573 0.00191 0.00000 0.00449 0.00449 2.91022 R9 2.09102 -0.00112 0.00000 -0.00263 -0.00263 2.08839 R10 2.07425 0.00015 0.00000 0.00036 0.00036 2.07460 R11 2.85354 0.00540 0.00000 0.01267 0.01267 2.86622 R12 2.07436 -0.00192 0.00000 -0.00452 -0.00452 2.06984 R13 2.53755 0.00162 0.00000 0.00381 0.00381 2.54136 R14 2.06270 -0.00367 0.00000 -0.00862 -0.00862 2.05408 R15 2.06284 -0.00298 0.00000 -0.00700 -0.00700 2.05584 A1 2.02274 0.00136 0.00000 0.00319 0.00319 2.02593 A2 2.13197 -0.00090 0.00000 -0.00212 -0.00212 2.12984 A3 2.12846 -0.00045 0.00000 -0.00106 -0.00106 2.12740 A4 2.07967 -0.00122 0.00000 -0.00286 -0.00286 2.07681 A5 2.18549 -0.00002 0.00000 -0.00005 -0.00005 2.18544 A6 2.01791 0.00125 0.00000 0.00293 0.00293 2.02084 A7 1.90715 0.00002 0.00000 0.00005 0.00005 1.90720 A8 1.92343 -0.00061 0.00000 -0.00144 -0.00144 1.92199 A9 1.96151 0.00104 0.00000 0.00243 0.00243 1.96394 A10 1.85346 0.00010 0.00000 0.00023 0.00023 1.85368 A11 1.90835 -0.00011 0.00000 -0.00026 -0.00026 1.90809 A12 1.90676 -0.00048 0.00000 -0.00113 -0.00113 1.90562 A13 1.86706 -0.00024 0.00000 -0.00057 -0.00060 1.86646 A14 1.94005 -0.00172 0.00000 -0.00403 -0.00402 1.93604 A15 2.00437 0.00324 0.00000 0.00760 0.00759 2.01196 A16 1.84582 -0.00029 0.00000 -0.00068 -0.00068 1.84514 A17 1.89985 0.00127 0.00000 0.00299 0.00297 1.90282 A18 1.89946 -0.00240 0.00000 -0.00563 -0.00562 1.89384 A19 1.95934 0.00211 0.00000 0.00494 0.00475 1.96409 A20 2.20833 0.00231 0.00000 0.00541 0.00525 2.21358 A21 1.96860 0.00292 0.00000 0.00686 0.00667 1.97527 A22 2.11608 0.00067 0.00000 0.00158 0.00146 2.11754 A23 2.14513 0.00064 0.00000 0.00151 0.00139 2.14652 A24 2.00465 0.00079 0.00000 0.00186 0.00174 2.00639 D1 -3.10272 -0.00087 0.00000 -0.00204 -0.00204 -3.10477 D2 0.02226 -0.00022 0.00000 -0.00051 -0.00051 0.02175 D3 0.03210 -0.00048 0.00000 -0.00114 -0.00114 0.03096 D4 -3.12611 0.00017 0.00000 0.00039 0.00039 -3.12571 D5 -0.57575 0.00066 0.00000 0.00155 0.00155 -0.57420 D6 1.45456 0.00044 0.00000 0.00103 0.00103 1.45559 D7 -2.69744 0.00010 0.00000 0.00023 0.00022 -2.69722 D8 2.54975 0.00127 0.00000 0.00298 0.00299 2.55274 D9 -1.70312 0.00105 0.00000 0.00247 0.00247 -1.70065 D10 0.42806 0.00071 0.00000 0.00166 0.00166 0.42972 D11 0.97585 -0.00107 0.00000 -0.00251 -0.00251 0.97334 D12 -1.03126 0.00030 0.00000 0.00071 0.00071 -1.03055 D13 3.08606 0.00242 0.00000 0.00569 0.00570 3.09176 D14 -1.14515 -0.00171 0.00000 -0.00401 -0.00401 -1.14917 D15 3.13092 -0.00034 0.00000 -0.00079 -0.00080 3.13013 D16 0.96506 0.00178 0.00000 0.00419 0.00419 0.96925 D17 3.11646 -0.00149 0.00000 -0.00351 -0.00351 3.11295 D18 1.10935 -0.00012 0.00000 -0.00029 -0.00029 1.10906 D19 -1.05651 0.00200 0.00000 0.00469 0.00470 -1.05182 D20 2.57586 0.00663 0.00000 0.01556 0.01556 2.59142 D21 0.03639 -0.00792 0.00000 -0.01860 -0.01862 0.01776 D22 -1.61519 0.00938 0.00000 0.02203 0.02205 -1.59314 D23 2.12852 -0.00517 0.00000 -0.01214 -0.01214 2.11639 D24 0.38867 0.00844 0.00000 0.01981 0.01982 0.40849 D25 -2.15081 -0.00611 0.00000 -0.01435 -0.01436 -2.16517 D26 2.64002 0.01630 0.00000 0.03825 0.03829 2.67831 D27 -0.29232 0.00362 0.00000 0.00850 0.00852 -0.28380 D28 0.10319 0.00191 0.00000 0.00449 0.00447 0.10766 D29 -2.82915 -0.01076 0.00000 -0.02526 -0.02530 -2.85445 Item Value Threshold Converged? Maximum Force 0.021300 0.000450 NO RMS Force 0.004429 0.000300 NO Maximum Displacement 0.044420 0.001800 NO RMS Displacement 0.015020 0.001200 NO Predicted change in Energy=-1.181117D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872131 0.007855 -0.167390 2 1 0 2.860649 -0.007146 -1.255444 3 1 0 3.844060 0.144085 0.298016 4 6 0 1.761608 -0.126023 0.551503 5 1 0 1.825686 -0.068791 1.640129 6 6 0 0.374342 -0.338600 -0.016296 7 1 0 0.290636 0.188997 -0.976216 8 1 0 0.214725 -1.405796 -0.237095 9 6 0 -0.733651 0.152862 0.933695 10 1 0 -0.521545 1.214906 1.153651 11 1 0 -0.681427 -0.367022 1.899216 12 6 0 -2.147267 0.031785 0.397486 13 1 0 -2.882301 -0.149945 1.188949 14 6 0 -2.517268 -0.470506 -0.793885 15 1 0 -3.500587 -0.909688 -0.941256 16 1 0 -1.821107 -0.616872 -1.616974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088218 0.000000 3 H 1.086189 1.844778 0.000000 4 C 1.329658 2.118272 2.115140 0.000000 5 H 2.089986 3.075595 2.433190 1.092011 0.000000 6 C 2.526224 2.797690 3.517203 1.513965 2.218770 7 H 2.711297 2.592567 3.775249 2.144043 3.044355 8 H 3.010826 3.161356 3.982530 2.156978 2.811894 9 C 3.772940 4.211522 4.621645 2.539718 2.664280 10 H 3.836555 4.328554 4.575726 2.715412 2.719197 11 H 4.127852 4.756857 4.827536 2.800506 2.538048 12 C 5.051140 5.273796 5.993205 3.915090 4.163969 13 H 5.914223 6.243150 6.791475 4.687515 4.730253 14 C 5.446738 5.417539 6.483554 4.498613 4.994703 15 H 6.484774 6.432621 7.522637 5.525682 5.978281 16 H 4.951572 4.735115 6.028297 4.216524 4.920184 6 7 8 9 10 6 C 0.000000 7 H 1.098550 0.000000 8 H 1.101425 1.759383 0.000000 9 C 1.540022 2.167540 2.167852 0.000000 10 H 2.141208 2.499692 3.056852 1.105127 0.000000 11 H 2.187383 3.085802 2.538890 1.097834 1.756111 12 C 2.582037 2.802704 2.836959 1.516737 2.148146 13 H 3.477633 3.856209 3.633501 2.184844 2.727129 14 C 2.997242 2.890072 2.940845 2.560158 3.258285 15 H 4.024521 3.947367 3.813857 3.507191 4.216305 16 H 2.731228 2.349352 2.582843 2.877666 3.566600 11 12 13 14 15 11 H 0.000000 12 C 2.136101 0.000000 13 H 2.322810 1.095314 0.000000 14 C 3.260953 1.344828 2.041479 0.000000 15 H 4.038617 2.123694 2.344623 1.086975 0.000000 16 H 3.704712 2.141305 3.036010 1.087906 1.833845 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.917531 -0.425754 -0.127415 2 1 0 2.855676 -1.478256 -0.396921 3 1 0 3.914962 0.003740 -0.105707 4 6 0 1.836007 0.295218 0.152755 5 1 0 1.952325 1.356240 0.383385 6 6 0 0.415910 -0.229453 0.164414 7 1 0 0.312919 -1.014016 -0.597599 8 1 0 0.197211 -0.709403 1.131346 9 6 0 -0.623627 0.875953 -0.098472 10 1 0 -0.352828 1.350812 -1.058932 11 1 0 -0.551439 1.669680 0.656528 12 6 0 -2.064346 0.406888 -0.167728 13 1 0 -2.770071 1.164394 0.189832 14 6 0 -2.511207 -0.851141 -0.005734 15 1 0 -3.519480 -1.051643 0.347391 16 1 0 -1.860882 -1.721811 -0.056240 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3870744 1.5182476 1.3755042 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0886291928 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4907958. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.544754857 A.U. after 11 cycles Convg = 0.9560D-08 -V/T = 2.0059 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 0.008425662 0.001936667 -0.005133382 2 1 0.000085342 -0.000575711 0.000097755 3 1 -0.000054781 0.000164623 -0.000190451 4 6 -0.008068879 0.000291886 0.005305221 5 1 0.000168899 -0.002349900 0.000002108 6 6 0.000185606 -0.000508890 0.000387154 7 1 0.000210492 -0.000893289 -0.000254548 8 1 -0.000322555 0.000122972 0.000848702 9 6 0.000577554 0.022512616 -0.010898400 10 1 0.000377388 -0.001303942 0.003454015 11 1 -0.000073744 -0.001631372 -0.000636450 12 6 -0.002852039 -0.044263363 0.010176746 13 1 -0.002590839 0.016281816 0.000379583 14 6 0.007444234 -0.002032052 -0.000970348 15 1 -0.002894582 0.008711750 -0.001967217 16 1 -0.000617758 0.003536192 -0.000600487 ------------------------------------------------------------------- Cartesian Forces: Max 0.044263363 RMS 0.008354309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014656583 RMS 0.003330519 Search for a local minimum. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 12 20 13 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01754018 RMS(Int)= 0.00035914 Iteration 2 RMS(Cart)= 0.00039869 RMS(Int)= 0.00015224 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00015224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05643 -0.00009 0.00000 -0.00047 -0.00047 2.05597 R2 2.05260 -0.00011 0.00000 -0.00054 -0.00054 2.05206 R3 2.51269 0.01004 0.00000 0.05000 0.05000 2.56269 R4 2.06360 -0.00011 0.00000 -0.00054 -0.00054 2.06306 R5 2.86098 0.00047 0.00000 0.00234 0.00234 2.86332 R6 2.07596 -0.00022 0.00000 -0.00111 -0.00111 2.07484 R7 2.08139 -0.00024 0.00000 -0.00121 -0.00121 2.08019 R8 2.91022 0.00037 0.00000 0.00185 0.00185 2.91206 R9 2.08839 -0.00049 0.00000 -0.00245 -0.00245 2.08594 R10 2.07460 0.00021 0.00000 0.00103 0.00103 2.07563 R11 2.86622 0.00035 0.00000 0.00173 0.00173 2.86795 R12 2.06984 -0.00069 0.00000 -0.00344 -0.00344 2.06640 R13 2.54136 -0.00176 0.00000 -0.00876 -0.00876 2.53260 R14 2.05408 -0.00063 0.00000 -0.00316 -0.00316 2.05092 R15 2.05584 -0.00041 0.00000 -0.00207 -0.00207 2.05378 A1 2.02593 -0.00011 0.00000 -0.00055 -0.00055 2.02538 A2 2.12984 -0.00009 0.00000 -0.00044 -0.00044 2.12940 A3 2.12740 0.00020 0.00000 0.00100 0.00100 2.12840 A4 2.07681 -0.00001 0.00000 -0.00007 -0.00007 2.07675 A5 2.18544 0.00035 0.00000 0.00172 0.00172 2.18716 A6 2.02084 -0.00033 0.00000 -0.00162 -0.00162 2.01922 A7 1.90720 0.00014 0.00000 0.00069 0.00068 1.90789 A8 1.92199 -0.00037 0.00000 -0.00182 -0.00182 1.92017 A9 1.96394 0.00051 0.00000 0.00254 0.00254 1.96649 A10 1.85368 0.00004 0.00000 0.00019 0.00019 1.85388 A11 1.90809 0.00001 0.00000 0.00006 0.00006 1.90815 A12 1.90562 -0.00036 0.00000 -0.00179 -0.00179 1.90384 A13 1.86646 0.00078 0.00000 0.00389 0.00385 1.87032 A14 1.93604 -0.00099 0.00000 -0.00494 -0.00494 1.93110 A15 2.01196 0.00066 0.00000 0.00330 0.00327 2.01524 A16 1.84514 -0.00054 0.00000 -0.00268 -0.00266 1.84249 A17 1.90282 0.00134 0.00000 0.00669 0.00666 1.90948 A18 1.89384 -0.00127 0.00000 -0.00633 -0.00633 1.88751 A19 1.96409 0.00218 0.00000 0.01087 0.01024 1.97433 A20 2.21358 0.00001 0.00000 0.00006 -0.00050 2.21308 A21 1.97527 0.00388 0.00000 0.01935 0.01878 1.99405 A22 2.11754 0.00023 0.00000 0.00113 0.00073 2.11827 A23 2.14652 0.00019 0.00000 0.00093 0.00053 2.14705 A24 2.00639 0.00116 0.00000 0.00579 0.00539 2.01178 D1 -3.10477 -0.00083 0.00000 -0.00413 -0.00413 -3.10889 D2 0.02175 -0.00020 0.00000 -0.00099 -0.00099 0.02076 D3 0.03096 -0.00046 0.00000 -0.00231 -0.00231 0.02865 D4 -3.12571 0.00017 0.00000 0.00083 0.00083 -3.12489 D5 -0.57420 0.00057 0.00000 0.00286 0.00286 -0.57134 D6 1.45559 0.00049 0.00000 0.00245 0.00245 1.45804 D7 -2.69722 0.00012 0.00000 0.00060 0.00060 -2.69662 D8 2.55274 0.00119 0.00000 0.00592 0.00592 2.55866 D9 -1.70065 0.00111 0.00000 0.00551 0.00551 -1.69514 D10 0.42972 0.00073 0.00000 0.00366 0.00366 0.43338 D11 0.97334 -0.00066 0.00000 -0.00329 -0.00330 0.97005 D12 -1.03055 0.00005 0.00000 0.00023 0.00023 -1.03032 D13 3.09176 0.00206 0.00000 0.01029 0.01029 3.10205 D14 -1.14917 -0.00119 0.00000 -0.00591 -0.00591 -1.15508 D15 3.13013 -0.00048 0.00000 -0.00239 -0.00239 3.12774 D16 0.96925 0.00154 0.00000 0.00767 0.00768 0.97692 D17 3.11295 -0.00104 0.00000 -0.00517 -0.00518 3.10777 D18 1.10906 -0.00033 0.00000 -0.00166 -0.00165 1.10741 D19 -1.05182 0.00169 0.00000 0.00840 0.00841 -1.04341 D20 2.59142 0.00612 0.00000 0.03047 0.03046 2.62188 D21 0.01776 -0.00734 0.00000 -0.03657 -0.03659 -0.01882 D22 -1.59314 0.00858 0.00000 0.04274 0.04276 -1.55038 D23 2.11639 -0.00488 0.00000 -0.02430 -0.02428 2.09210 D24 0.40849 0.00798 0.00000 0.03973 0.03973 0.44822 D25 -2.16517 -0.00548 0.00000 -0.02731 -0.02732 -2.19249 D26 2.67831 0.01466 0.00000 0.07301 0.07315 2.75145 D27 -0.28380 0.00352 0.00000 0.01756 0.01765 -0.26615 D28 0.10766 0.00160 0.00000 0.00795 0.00785 0.11551 D29 -2.85445 -0.00954 0.00000 -0.04751 -0.04764 -2.90209 Item Value Threshold Converged? Maximum Force 0.014657 0.000450 NO RMS Force 0.003331 0.000300 NO Maximum Displacement 0.062437 0.001800 NO RMS Displacement 0.017492 0.001200 NO Predicted change in Energy=-9.728511D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.894343 0.013777 -0.176568 2 1 0 2.884408 -0.008692 -1.264262 3 1 0 3.865238 0.155948 0.288551 4 6 0 1.761045 -0.122992 0.555540 5 1 0 1.823558 -0.062006 1.643764 6 6 0 0.373497 -0.344783 -0.011344 7 1 0 0.287973 0.173578 -0.975452 8 1 0 0.219169 -1.414066 -0.222411 9 6 0 -0.739820 0.148066 0.933273 10 1 0 -0.535160 1.210593 1.151442 11 1 0 -0.682908 -0.367872 1.901262 12 6 0 -2.155079 0.005472 0.404146 13 1 0 -2.896161 -0.142165 1.194543 14 6 0 -2.520433 -0.479620 -0.790560 15 1 0 -3.516450 -0.876647 -0.958485 16 1 0 -1.824537 -0.608488 -1.615352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087972 0.000000 3 H 1.085902 1.844007 0.000000 4 C 1.356117 2.141656 2.139327 0.000000 5 H 2.113275 3.095943 2.460196 1.091723 0.000000 6 C 2.551574 2.826205 3.540187 1.515202 2.218562 7 H 2.730736 2.618799 3.794053 2.145187 3.045293 8 H 3.032720 3.188107 4.002479 2.156260 2.807977 9 C 3.802226 4.241316 4.649977 2.543713 2.668301 10 H 3.867489 4.360703 4.606556 2.721416 2.724966 11 H 4.154487 4.782813 4.853952 2.800685 2.538154 12 C 5.082712 5.308504 6.023306 3.921154 4.167824 13 H 5.952664 6.283193 6.828338 4.700878 4.741726 14 C 5.471766 5.445959 6.507320 4.502246 4.997058 15 H 6.519396 6.466671 7.557160 5.541860 5.995917 16 H 4.972438 4.759956 6.048367 4.219582 4.922303 6 7 8 9 10 6 C 0.000000 7 H 1.097960 0.000000 8 H 1.100787 1.758527 0.000000 9 C 1.540998 2.168004 2.166915 0.000000 10 H 2.144044 2.505320 3.057011 1.103833 0.000000 11 H 2.185083 3.084033 2.533427 1.098378 1.753742 12 C 2.586311 2.810703 2.836321 1.517652 2.152883 13 H 3.490828 3.866172 3.651133 2.191416 2.721422 14 C 3.000031 2.889290 2.949814 2.556594 3.251077 15 H 4.038768 3.946757 3.845189 3.512615 4.206716 16 H 2.733813 2.341751 2.601149 2.871320 3.553407 11 12 13 14 15 11 H 0.000000 12 C 2.132611 0.000000 13 H 2.334285 1.093493 0.000000 14 C 3.261118 1.340194 2.048336 0.000000 15 H 4.057828 2.118544 2.357913 1.085302 0.000000 16 H 3.705103 2.136488 3.043247 1.086813 1.834654 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.940464 -0.429441 -0.128796 2 1 0 2.882487 -1.484883 -0.386409 3 1 0 3.936288 0.003269 -0.112053 4 6 0 1.834542 0.304043 0.150475 5 1 0 1.946875 1.366947 0.372903 6 6 0 0.414690 -0.224624 0.169610 7 1 0 0.312837 -1.019063 -0.581395 8 1 0 0.199741 -0.692076 1.142759 9 6 0 -0.631595 0.873137 -0.104041 10 1 0 -0.366440 1.343003 -1.067040 11 1 0 -0.558009 1.673489 0.644595 12 6 0 -2.073631 0.402574 -0.152710 13 1 0 -2.786172 1.168341 0.166056 14 6 0 -2.513322 -0.854635 -0.003656 15 1 0 -3.533735 -1.063849 0.301083 16 1 0 -1.860760 -1.721505 -0.065790 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3770033 1.5060985 1.3648860 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.5012978803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4907958. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.547420299 A.U. after 12 cycles Convg = 0.4445D-08 -V/T = 2.0062 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 -0.016548627 -0.001158422 0.010419251 2 1 -0.000743362 -0.000539119 0.000206067 3 1 -0.000507174 0.000071369 0.000713093 4 6 0.015273427 0.003160181 -0.010559165 5 1 0.001132735 -0.002036856 -0.000134875 6 6 0.001031339 0.000028853 -0.000024089 7 1 0.000269360 -0.000756349 -0.000595628 8 1 -0.000418591 -0.000263301 0.000653026 9 6 -0.000082761 0.018455589 -0.008713221 10 1 -0.000129826 -0.000519481 0.002821265 11 1 0.000379933 -0.001444510 -0.000485682 12 6 0.000694341 -0.037268202 0.011709055 13 1 -0.002253637 0.014276673 0.000532547 14 6 0.004891954 -0.000895344 -0.004166604 15 1 -0.002881496 0.006639260 -0.001747041 16 1 -0.000107614 0.002249658 -0.000628000 ------------------------------------------------------------------- Cartesian Forces: Max 0.037268202 RMS 0.007924507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021165514 RMS 0.003679373 Search for a local minimum. Step number 21 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 12 21 13 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01163205 RMS(Int)= 0.00005704 Iteration 2 RMS(Cart)= 0.00006270 RMS(Int)= 0.00002404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05597 -0.00019 0.00000 -0.00045 -0.00045 2.05552 R2 2.05206 -0.00014 0.00000 -0.00032 -0.00032 2.05173 R3 2.56269 -0.02117 0.00000 -0.05000 -0.05000 2.51269 R4 2.06306 -0.00018 0.00000 -0.00043 -0.00043 2.06263 R5 2.86332 -0.00110 0.00000 -0.00260 -0.00260 2.86071 R6 2.07484 0.00014 0.00000 0.00034 0.00034 2.07518 R7 2.08019 0.00019 0.00000 0.00045 0.00045 2.08063 R8 2.91206 -0.00032 0.00000 -0.00074 -0.00074 2.91132 R9 2.08594 0.00004 0.00000 0.00008 0.00008 2.08603 R10 2.07563 0.00027 0.00000 0.00063 0.00063 2.07626 R11 2.86795 -0.00090 0.00000 -0.00212 -0.00212 2.86583 R12 2.06640 -0.00002 0.00000 -0.00004 -0.00004 2.06636 R13 2.53260 0.00243 0.00000 0.00573 0.00573 2.53833 R14 2.05092 0.00049 0.00000 0.00115 0.00115 2.05207 R15 2.05378 0.00014 0.00000 0.00034 0.00034 2.05412 A1 2.02538 0.00114 0.00000 0.00270 0.00270 2.02808 A2 2.12940 -0.00052 0.00000 -0.00122 -0.00122 2.12818 A3 2.12840 -0.00063 0.00000 -0.00148 -0.00148 2.12692 A4 2.07675 -0.00055 0.00000 -0.00130 -0.00131 2.07544 A5 2.18716 -0.00063 0.00000 -0.00149 -0.00149 2.18567 A6 2.01922 0.00119 0.00000 0.00281 0.00281 2.02203 A7 1.90789 0.00035 0.00000 0.00084 0.00084 1.90873 A8 1.92017 -0.00002 0.00000 -0.00004 -0.00004 1.92013 A9 1.96649 -0.00046 0.00000 -0.00108 -0.00108 1.96540 A10 1.85388 -0.00014 0.00000 -0.00032 -0.00032 1.85356 A11 1.90815 0.00035 0.00000 0.00082 0.00082 1.90897 A12 1.90384 -0.00007 0.00000 -0.00016 -0.00016 1.90367 A13 1.87032 0.00116 0.00000 0.00275 0.00275 1.87306 A14 1.93110 -0.00086 0.00000 -0.00203 -0.00203 1.92907 A15 2.01524 -0.00028 0.00000 -0.00067 -0.00068 2.01456 A16 1.84249 -0.00049 0.00000 -0.00115 -0.00114 1.84134 A17 1.90948 0.00086 0.00000 0.00204 0.00204 1.91153 A18 1.88751 -0.00039 0.00000 -0.00092 -0.00092 1.88659 A19 1.97433 0.00133 0.00000 0.00314 0.00303 1.97736 A20 2.21308 -0.00015 0.00000 -0.00036 -0.00045 2.21263 A21 1.99405 0.00346 0.00000 0.00818 0.00809 2.00214 A22 2.11827 0.00002 0.00000 0.00005 0.00000 2.11827 A23 2.14705 0.00003 0.00000 0.00007 0.00002 2.14707 A24 2.01178 0.00077 0.00000 0.00182 0.00177 2.01356 D1 -3.10889 -0.00067 0.00000 -0.00159 -0.00159 -3.11048 D2 0.02076 -0.00010 0.00000 -0.00024 -0.00024 0.02051 D3 0.02865 -0.00039 0.00000 -0.00093 -0.00092 0.02772 D4 -3.12489 0.00018 0.00000 0.00042 0.00042 -3.12447 D5 -0.57134 0.00055 0.00000 0.00130 0.00130 -0.57004 D6 1.45804 0.00058 0.00000 0.00138 0.00138 1.45942 D7 -2.69662 0.00017 0.00000 0.00039 0.00039 -2.69623 D8 2.55866 0.00109 0.00000 0.00259 0.00259 2.56124 D9 -1.69514 0.00113 0.00000 0.00266 0.00266 -1.69248 D10 0.43338 0.00071 0.00000 0.00167 0.00167 0.43506 D11 0.97005 -0.00028 0.00000 -0.00067 -0.00067 0.96938 D12 -1.03032 0.00009 0.00000 0.00021 0.00021 -1.03011 D13 3.10205 0.00153 0.00000 0.00361 0.00360 3.10565 D14 -1.15508 -0.00067 0.00000 -0.00159 -0.00159 -1.15667 D15 3.12774 -0.00030 0.00000 -0.00072 -0.00071 3.12702 D16 0.97692 0.00114 0.00000 0.00268 0.00268 0.97961 D17 3.10777 -0.00066 0.00000 -0.00157 -0.00157 3.10620 D18 1.10741 -0.00029 0.00000 -0.00070 -0.00069 1.10671 D19 -1.04341 0.00114 0.00000 0.00270 0.00270 -1.04071 D20 2.62188 0.00543 0.00000 0.01284 0.01283 2.63472 D21 -0.01882 -0.00626 0.00000 -0.01478 -0.01477 -0.03360 D22 -1.55038 0.00742 0.00000 0.01753 0.01753 -1.53285 D23 2.09210 -0.00427 0.00000 -0.01009 -0.01008 2.08202 D24 0.44822 0.00709 0.00000 0.01675 0.01674 0.46496 D25 -2.19249 -0.00460 0.00000 -0.01087 -0.01087 -2.20335 D26 2.75145 0.01210 0.00000 0.02857 0.02860 2.78006 D27 -0.26615 0.00369 0.00000 0.00872 0.00874 -0.25740 D28 0.11551 0.00082 0.00000 0.00194 0.00192 0.11743 D29 -2.90209 -0.00758 0.00000 -0.01791 -0.01794 -2.92003 Item Value Threshold Converged? Maximum Force 0.021166 0.000450 NO RMS Force 0.003679 0.000300 NO Maximum Displacement 0.046838 0.001800 NO RMS Displacement 0.011638 0.001200 NO Predicted change in Energy=-8.333349D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.873592 0.013779 -0.169677 2 1 0 2.859623 -0.011793 -1.257019 3 1 0 3.844601 0.158623 0.293977 4 6 0 1.764531 -0.120822 0.551332 5 1 0 1.831299 -0.058090 1.638977 6 6 0 0.378097 -0.346607 -0.013012 7 1 0 0.289984 0.168075 -0.979061 8 1 0 0.225299 -1.417109 -0.220211 9 6 0 -0.733770 0.146890 0.932331 10 1 0 -0.532329 1.210246 1.149677 11 1 0 -0.672227 -0.367624 1.901173 12 6 0 -2.148744 -0.003978 0.407966 13 1 0 -2.891242 -0.137827 1.199458 14 6 0 -2.514710 -0.483329 -0.792264 15 1 0 -3.516450 -0.864222 -0.967289 16 1 0 -1.818869 -0.606110 -1.618268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087732 0.000000 3 H 1.085731 1.845213 0.000000 4 C 1.329658 2.116896 2.114477 0.000000 5 H 2.088725 3.073497 2.430920 1.091497 0.000000 6 C 2.526246 2.796001 3.516554 1.513823 2.219033 7 H 2.711815 2.590880 3.775714 2.144726 3.046461 8 H 3.010557 3.160624 3.980788 2.155197 2.807624 9 C 3.774282 4.210808 4.622674 2.541326 2.668511 10 H 3.843505 4.334847 4.582101 2.721272 2.726688 11 H 4.123922 4.751290 4.823044 2.796564 2.536179 12 C 5.055477 5.277876 5.996634 3.917643 4.166421 13 H 5.927126 6.254806 6.802893 4.700699 4.743620 14 C 5.446883 5.414960 6.483275 4.499840 4.997955 15 H 6.499209 6.439323 7.538042 5.545053 6.003408 16 H 4.949937 4.729905 6.026308 4.217040 4.922774 6 7 8 9 10 6 C 0.000000 7 H 1.098140 0.000000 8 H 1.101024 1.758649 0.000000 9 C 1.540604 2.168396 2.166624 0.000000 10 H 2.145812 2.508753 3.058363 1.103877 0.000000 11 H 2.183513 3.083597 2.531254 1.098712 1.753281 12 C 2.584481 2.810843 2.833306 1.516532 2.153433 13 H 3.493172 3.867779 3.655796 2.192510 2.717397 14 C 2.999043 2.885399 2.950735 2.557958 3.251025 15 H 4.043027 3.943947 3.855450 3.517700 4.205942 16 H 2.733285 2.335639 2.605936 2.872282 3.551881 11 12 13 14 15 11 H 0.000000 12 C 2.131198 0.000000 13 H 2.338640 1.093470 0.000000 14 C 3.265384 1.343228 2.056235 0.000000 15 H 4.069925 2.121784 2.369246 1.085909 0.000000 16 H 3.709196 2.139394 3.051041 1.086993 1.836349 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.918794 -0.426918 -0.128008 2 1 0 2.854799 -1.482360 -0.383173 3 1 0 3.915603 0.003168 -0.113514 4 6 0 1.837905 0.297006 0.146952 5 1 0 1.956432 1.359246 0.368225 6 6 0 0.418077 -0.227622 0.169674 7 1 0 0.312263 -1.024203 -0.578773 8 1 0 0.203385 -0.691757 1.144733 9 6 0 -0.624485 0.873014 -0.104419 10 1 0 -0.361156 1.342399 -1.068204 11 1 0 -0.545048 1.673824 0.643618 12 6 0 -2.067290 0.407664 -0.144813 13 1 0 -2.779234 1.179280 0.160838 14 6 0 -2.510001 -0.852616 -0.003525 15 1 0 -3.536195 -1.062464 0.282984 16 1 0 -1.858850 -1.720303 -0.071896 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4052777 1.5167304 1.3736116 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0604542158 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4907958. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.548768341 A.U. after 11 cycles Convg = 0.4448D-08 -V/T = 2.0059 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 0.007903926 0.001780907 -0.005085815 2 1 0.000279857 -0.000383462 -0.000230124 3 1 0.000245868 0.000166440 -0.000182515 4 6 -0.007988565 0.000301863 0.005194413 5 1 -0.000024571 -0.002155023 0.000365312 6 6 -0.000299489 -0.000185714 0.000439342 7 1 0.000383079 -0.000696362 -0.000449449 8 1 -0.000459826 -0.000072313 0.000732425 9 6 -0.000334740 0.016937001 -0.008155106 10 1 -0.000244285 -0.000507743 0.002514640 11 1 0.000482216 -0.001317032 -0.000495761 12 6 -0.000358502 -0.036307813 0.007870393 13 1 -0.002104235 0.013402936 -0.000007858 14 6 0.004799191 0.000948837 -0.000884109 15 1 -0.002141328 0.006186127 -0.001392001 16 1 -0.000138595 0.001901352 -0.000233788 ------------------------------------------------------------------- Cartesian Forces: Max 0.036307813 RMS 0.006753710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011146857 RMS 0.002713924 Search for a local minimum. Step number 22 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 12 22 13 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01469929 RMS(Int)= 0.00020937 Iteration 2 RMS(Cart)= 0.00023901 RMS(Int)= 0.00008854 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05552 0.00023 0.00000 0.00114 0.00114 2.05666 R2 2.05173 0.00017 0.00000 0.00082 0.00082 2.05255 R3 2.51269 0.01017 0.00000 0.05000 0.05000 2.56269 R4 2.06263 0.00024 0.00000 0.00119 0.00119 2.06382 R5 2.86071 0.00037 0.00000 0.00180 0.00180 2.86251 R6 2.07518 0.00004 0.00000 0.00018 0.00018 2.07537 R7 2.08063 0.00000 0.00000 -0.00002 -0.00002 2.08062 R8 2.91132 -0.00006 0.00000 -0.00030 -0.00030 2.91102 R9 2.08603 -0.00004 0.00000 -0.00018 -0.00018 2.08584 R10 2.07626 0.00020 0.00000 0.00100 0.00100 2.07727 R11 2.86583 -0.00052 0.00000 -0.00256 -0.00256 2.86327 R12 2.06636 -0.00022 0.00000 -0.00108 -0.00108 2.06528 R13 2.53833 -0.00166 0.00000 -0.00817 -0.00817 2.53016 R14 2.05207 0.00003 0.00000 0.00015 0.00015 2.05222 R15 2.05412 -0.00012 0.00000 -0.00060 -0.00060 2.05351 A1 2.02808 -0.00034 0.00000 -0.00169 -0.00169 2.02639 A2 2.12818 0.00013 0.00000 0.00064 0.00064 2.12882 A3 2.12692 0.00021 0.00000 0.00105 0.00105 2.12797 A4 2.07544 0.00023 0.00000 0.00113 0.00113 2.07657 A5 2.18567 0.00027 0.00000 0.00135 0.00135 2.18702 A6 2.02203 -0.00050 0.00000 -0.00246 -0.00246 2.01957 A7 1.90873 0.00007 0.00000 0.00033 0.00033 1.90905 A8 1.92013 -0.00012 0.00000 -0.00058 -0.00058 1.91955 A9 1.96540 0.00013 0.00000 0.00066 0.00066 1.96606 A10 1.85356 -0.00001 0.00000 -0.00003 -0.00003 1.85352 A11 1.90897 0.00021 0.00000 0.00103 0.00103 1.91001 A12 1.90367 -0.00029 0.00000 -0.00145 -0.00145 1.90223 A13 1.87306 0.00097 0.00000 0.00477 0.00476 1.87782 A14 1.92907 -0.00097 0.00000 -0.00475 -0.00475 1.92432 A15 2.01456 0.00017 0.00000 0.00081 0.00080 2.01536 A16 1.84134 -0.00037 0.00000 -0.00180 -0.00179 1.83955 A17 1.91153 0.00055 0.00000 0.00272 0.00271 1.91423 A18 1.88659 -0.00038 0.00000 -0.00189 -0.00189 1.88470 A19 1.97736 0.00140 0.00000 0.00690 0.00651 1.98387 A20 2.21263 -0.00015 0.00000 -0.00072 -0.00108 2.21155 A21 2.00214 0.00286 0.00000 0.01407 0.01371 2.01584 A22 2.11827 -0.00013 0.00000 -0.00065 -0.00082 2.11745 A23 2.14707 -0.00008 0.00000 -0.00038 -0.00055 2.14651 A24 2.01356 0.00082 0.00000 0.00402 0.00384 2.01740 D1 -3.11048 -0.00064 0.00000 -0.00313 -0.00313 -3.11361 D2 0.02051 -0.00009 0.00000 -0.00046 -0.00046 0.02006 D3 0.02772 -0.00039 0.00000 -0.00191 -0.00191 0.02581 D4 -3.12447 0.00016 0.00000 0.00077 0.00077 -3.12370 D5 -0.57004 0.00059 0.00000 0.00290 0.00290 -0.56714 D6 1.45942 0.00055 0.00000 0.00272 0.00272 1.46214 D7 -2.69623 0.00018 0.00000 0.00090 0.00090 -2.69533 D8 2.56124 0.00112 0.00000 0.00552 0.00551 2.56676 D9 -1.69248 0.00109 0.00000 0.00534 0.00534 -1.68715 D10 0.43506 0.00072 0.00000 0.00352 0.00352 0.43857 D11 0.96938 -0.00027 0.00000 -0.00132 -0.00133 0.96805 D12 -1.03011 0.00012 0.00000 0.00061 0.00062 -1.02950 D13 3.10565 0.00130 0.00000 0.00638 0.00638 3.11203 D14 -1.15667 -0.00059 0.00000 -0.00292 -0.00292 -1.15959 D15 3.12702 -0.00020 0.00000 -0.00098 -0.00098 3.12604 D16 0.97961 0.00097 0.00000 0.00478 0.00478 0.98439 D17 3.10620 -0.00054 0.00000 -0.00265 -0.00265 3.10355 D18 1.10671 -0.00014 0.00000 -0.00071 -0.00071 1.10600 D19 -1.04071 0.00103 0.00000 0.00505 0.00506 -1.03565 D20 2.63472 0.00515 0.00000 0.02531 0.02530 2.66002 D21 -0.03360 -0.00573 0.00000 -0.02820 -0.02820 -0.06179 D22 -1.53285 0.00696 0.00000 0.03423 0.03422 -1.49863 D23 2.08202 -0.00392 0.00000 -0.01928 -0.01927 2.06275 D24 0.46496 0.00661 0.00000 0.03250 0.03249 0.49745 D25 -2.20335 -0.00427 0.00000 -0.02101 -0.02100 -2.22435 D26 2.78006 0.01115 0.00000 0.05483 0.05491 2.83496 D27 -0.25740 0.00376 0.00000 0.01849 0.01856 -0.23884 D28 0.11743 0.00048 0.00000 0.00238 0.00231 0.11974 D29 -2.92003 -0.00690 0.00000 -0.03395 -0.03403 -2.95406 Item Value Threshold Converged? Maximum Force 0.011147 0.000450 NO RMS Force 0.002714 0.000300 NO Maximum Displacement 0.051774 0.001800 NO RMS Displacement 0.014704 0.001200 NO Predicted change in Energy=-6.880571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.892654 0.019186 -0.179143 2 1 0 2.881177 -0.011581 -1.266983 3 1 0 3.863392 0.169028 0.284502 4 6 0 1.760916 -0.118981 0.555113 5 1 0 1.825015 -0.053867 1.643408 6 6 0 0.374536 -0.352508 -0.008772 7 1 0 0.285385 0.154836 -0.978709 8 1 0 0.225219 -1.424961 -0.208230 9 6 0 -0.739826 0.142141 0.932762 10 1 0 -0.545877 1.207097 1.148602 11 1 0 -0.672787 -0.369326 1.903453 12 6 0 -2.153379 -0.023902 0.413095 13 1 0 -2.901419 -0.130380 1.202730 14 6 0 -2.514622 -0.488494 -0.789535 15 1 0 -3.525472 -0.836825 -0.979827 16 1 0 -1.816229 -0.601361 -1.614378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088335 0.000000 3 H 1.086163 1.845120 0.000000 4 C 1.356117 2.141623 2.139295 0.000000 5 H 2.113500 3.096391 2.459937 1.092124 0.000000 6 C 2.551098 2.825344 3.539791 1.514777 2.218733 7 H 2.730487 2.617046 3.794474 2.145874 3.047870 8 H 3.033417 3.189469 4.002485 2.155607 2.804962 9 C 3.800837 4.239595 4.648718 2.542540 2.668678 10 H 3.872665 4.366339 4.611498 2.726170 2.730566 11 H 4.147351 4.776013 4.846416 2.793493 2.531038 12 C 5.080851 5.307500 6.021236 3.918024 4.164395 13 H 5.958459 6.289039 6.833407 4.707112 4.747550 14 C 5.465249 5.437834 6.501150 4.497204 4.994052 15 H 6.524278 6.465960 7.563437 5.551328 6.010167 16 H 4.961710 4.747014 6.037991 4.211336 4.916460 6 7 8 9 10 6 C 0.000000 7 H 1.098236 0.000000 8 H 1.101015 1.758698 0.000000 9 C 1.540444 2.169087 2.165407 0.000000 10 H 2.149196 2.514696 3.059953 1.103781 0.000000 11 H 2.180315 3.082158 2.525864 1.099243 1.752432 12 C 2.583855 2.813651 2.829618 1.515175 2.154156 13 H 3.499852 3.872434 3.666417 2.195367 2.709308 14 C 2.995883 2.879183 2.953238 2.552236 3.241505 15 H 4.048157 3.937769 3.874139 3.517983 4.193544 16 H 2.727517 2.322217 2.612103 2.863453 3.538131 11 12 13 14 15 11 H 0.000000 12 C 2.128999 0.000000 13 H 2.348384 1.092898 0.000000 14 C 3.264773 1.338904 2.060820 0.000000 15 H 4.082852 2.117479 2.377407 1.085985 0.000000 16 H 3.706270 2.134896 3.055415 1.086673 1.838372 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.938817 -0.430214 -0.129895 2 1 0 2.879741 -1.488791 -0.375655 3 1 0 3.934694 0.003238 -0.119934 4 6 0 1.833602 0.305792 0.145511 5 1 0 1.946956 1.370586 0.360220 6 6 0 0.414484 -0.223153 0.175013 7 1 0 0.310360 -1.028706 -0.564151 8 1 0 0.202319 -0.676720 1.155573 9 6 0 -0.632321 0.870887 -0.108260 10 1 0 -0.375312 1.336007 -1.075701 11 1 0 -0.550439 1.677327 0.634225 12 6 0 -2.073237 0.403060 -0.133869 13 1 0 -2.791637 1.179883 0.139762 14 6 0 -2.508309 -0.856383 -0.002803 15 1 0 -3.542768 -1.073211 0.246685 16 1 0 -1.852133 -1.719544 -0.075211 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3814827 1.5084376 1.3662888 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.5847062700 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4907958. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550265080 A.U. after 11 cycles Convg = 0.9783D-08 -V/T = 2.0062 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 -0.016423857 -0.001231446 0.010344808 2 1 -0.000667223 -0.000394462 0.000467205 3 1 -0.000637132 0.000032319 0.000549685 4 6 0.015518944 0.003050588 -0.010427546 5 1 0.001051519 -0.001883785 -0.000406490 6 6 0.001069451 0.000316722 -0.000383489 7 1 0.000418800 -0.000762775 -0.000385730 8 1 -0.000431800 -0.000097901 0.000652855 9 6 -0.000109226 0.014553030 -0.006088367 10 1 -0.000424403 -0.000461597 0.001986872 11 1 0.000630635 -0.001076652 -0.000419358 12 6 0.001162506 -0.030864223 0.010177383 13 1 -0.001685354 0.011951283 -0.000201872 14 6 0.002088860 0.000856056 -0.004409078 15 1 -0.001433870 0.004945470 -0.001287097 16 1 -0.000127851 0.001067373 -0.000169781 ------------------------------------------------------------------- Cartesian Forces: Max 0.030864223 RMS 0.006859451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021116232 RMS 0.003318604 Search for a local minimum. Step number 23 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 12 23 13 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01089079 RMS(Int)= 0.00003695 Iteration 2 RMS(Cart)= 0.00004124 RMS(Int)= 0.00001572 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05666 -0.00045 0.00000 -0.00107 -0.00107 2.05558 R2 2.05255 -0.00033 0.00000 -0.00078 -0.00078 2.05177 R3 2.56269 -0.02112 0.00000 -0.05000 -0.05000 2.51269 R4 2.06382 -0.00045 0.00000 -0.00107 -0.00107 2.06274 R5 2.86251 -0.00092 0.00000 -0.00218 -0.00218 2.86033 R6 2.07537 -0.00005 0.00000 -0.00011 -0.00011 2.07525 R7 2.08062 0.00004 0.00000 0.00009 0.00009 2.08070 R8 2.91102 -0.00002 0.00000 -0.00006 -0.00006 2.91096 R9 2.08584 -0.00013 0.00000 -0.00031 -0.00031 2.08554 R10 2.07727 0.00017 0.00000 0.00039 0.00039 2.07766 R11 2.86327 -0.00009 0.00000 -0.00021 -0.00021 2.86305 R12 2.06528 -0.00016 0.00000 -0.00038 -0.00038 2.06490 R13 2.53016 0.00275 0.00000 0.00652 0.00652 2.53668 R14 2.05222 -0.00003 0.00000 -0.00006 -0.00006 2.05215 R15 2.05351 -0.00006 0.00000 -0.00014 -0.00014 2.05337 A1 2.02639 0.00102 0.00000 0.00242 0.00242 2.02881 A2 2.12882 -0.00046 0.00000 -0.00108 -0.00108 2.12774 A3 2.12797 -0.00056 0.00000 -0.00134 -0.00134 2.12663 A4 2.07657 -0.00055 0.00000 -0.00129 -0.00129 2.07528 A5 2.18702 -0.00054 0.00000 -0.00128 -0.00128 2.18574 A6 2.01957 0.00109 0.00000 0.00258 0.00258 2.02214 A7 1.90905 0.00019 0.00000 0.00045 0.00045 1.90951 A8 1.91955 0.00000 0.00000 0.00000 0.00000 1.91954 A9 1.96606 -0.00032 0.00000 -0.00076 -0.00076 1.96530 A10 1.85352 -0.00010 0.00000 -0.00023 -0.00023 1.85329 A11 1.91001 0.00035 0.00000 0.00083 0.00083 1.91084 A12 1.90223 -0.00011 0.00000 -0.00026 -0.00026 1.90197 A13 1.87782 0.00085 0.00000 0.00201 0.00200 1.87982 A14 1.92432 -0.00085 0.00000 -0.00200 -0.00200 1.92232 A15 2.01536 0.00008 0.00000 0.00020 0.00020 2.01556 A16 1.83955 -0.00028 0.00000 -0.00067 -0.00067 1.83888 A17 1.91423 0.00030 0.00000 0.00070 0.00070 1.91493 A18 1.88470 -0.00013 0.00000 -0.00031 -0.00031 1.88439 A19 1.98387 0.00076 0.00000 0.00181 0.00174 1.98560 A20 2.21155 0.00019 0.00000 0.00044 0.00037 2.21193 A21 2.01584 0.00229 0.00000 0.00543 0.00536 2.02121 A22 2.11745 -0.00003 0.00000 -0.00007 -0.00009 2.11736 A23 2.14651 -0.00002 0.00000 -0.00004 -0.00007 2.14645 A24 2.01740 0.00035 0.00000 0.00082 0.00079 2.01819 D1 -3.11361 -0.00052 0.00000 -0.00123 -0.00122 -3.11484 D2 0.02006 -0.00003 0.00000 -0.00007 -0.00008 0.01998 D3 0.02581 -0.00033 0.00000 -0.00079 -0.00079 0.02503 D4 -3.12370 0.00015 0.00000 0.00036 0.00036 -3.12334 D5 -0.56714 0.00060 0.00000 0.00143 0.00143 -0.56571 D6 1.46214 0.00060 0.00000 0.00141 0.00141 1.46355 D7 -2.69533 0.00023 0.00000 0.00055 0.00055 -2.69477 D8 2.56676 0.00107 0.00000 0.00253 0.00253 2.56929 D9 -1.68715 0.00106 0.00000 0.00251 0.00251 -1.68463 D10 0.43857 0.00070 0.00000 0.00166 0.00166 0.44023 D11 0.96805 -0.00008 0.00000 -0.00020 -0.00020 0.96786 D12 -1.02950 0.00022 0.00000 0.00053 0.00053 -1.02896 D13 3.11203 0.00101 0.00000 0.00240 0.00240 3.11443 D14 -1.15959 -0.00036 0.00000 -0.00086 -0.00086 -1.16045 D15 3.12604 -0.00005 0.00000 -0.00013 -0.00013 3.12592 D16 0.98439 0.00073 0.00000 0.00174 0.00174 0.98613 D17 3.10355 -0.00038 0.00000 -0.00090 -0.00090 3.10266 D18 1.10600 -0.00007 0.00000 -0.00017 -0.00017 1.10584 D19 -1.03565 0.00072 0.00000 0.00170 0.00170 -1.03395 D20 2.66002 0.00471 0.00000 0.01116 0.01116 2.67117 D21 -0.06179 -0.00486 0.00000 -0.01150 -0.01150 -0.07329 D22 -1.49863 0.00612 0.00000 0.01449 0.01449 -1.48414 D23 2.06275 -0.00345 0.00000 -0.00817 -0.00817 2.05459 D24 0.49745 0.00587 0.00000 0.01390 0.01389 0.51135 D25 -2.22435 -0.00370 0.00000 -0.00877 -0.00876 -2.23312 D26 2.83496 0.00934 0.00000 0.02211 0.02213 2.85709 D27 -0.23884 0.00379 0.00000 0.00896 0.00898 -0.22986 D28 0.11974 -0.00006 0.00000 -0.00014 -0.00015 0.11959 D29 -2.95406 -0.00561 0.00000 -0.01328 -0.01330 -2.96736 Item Value Threshold Converged? Maximum Force 0.021116 0.000450 NO RMS Force 0.003319 0.000300 NO Maximum Displacement 0.043336 0.001800 NO RMS Displacement 0.010891 0.001200 NO Predicted change in Energy=-5.908176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.873161 0.019344 -0.171490 2 1 0 2.858244 -0.013554 -1.258656 3 1 0 3.843661 0.171485 0.290941 4 6 0 1.765334 -0.117076 0.551074 5 1 0 1.833180 -0.050848 1.638506 6 6 0 0.379985 -0.354127 -0.010770 7 1 0 0.288946 0.150120 -0.982079 8 1 0 0.232162 -1.427412 -0.207089 9 6 0 -0.733689 0.140753 0.931405 10 1 0 -0.542736 1.206291 1.146205 11 1 0 -0.662338 -0.369465 1.902682 12 6 0 -2.147915 -0.031305 0.415872 13 1 0 -2.896325 -0.126030 1.206376 14 6 0 -2.511916 -0.491099 -0.791607 15 1 0 -3.526589 -0.825827 -0.985740 16 1 0 -1.814482 -0.601150 -1.617542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087767 0.000000 3 H 1.085752 1.845681 0.000000 4 C 1.329658 2.116670 2.114327 0.000000 5 H 2.088677 3.073385 2.430514 1.091557 0.000000 6 C 2.526111 2.795528 3.516297 1.513622 2.218978 7 H 2.711518 2.589320 3.775849 2.145151 3.048362 8 H 3.011519 3.162451 3.980883 2.154624 2.804355 9 C 3.773657 4.209770 4.622042 2.540914 2.669367 10 H 3.848833 4.340282 4.587241 2.726292 2.732715 11 H 4.117416 4.745022 4.816052 2.790006 2.529607 12 C 5.055568 5.278825 5.996308 3.916523 4.164653 13 H 5.933517 6.261318 6.808373 4.707501 4.749800 14 C 5.444644 5.411544 6.481071 4.498616 4.997912 15 H 6.506468 6.442078 7.546199 5.555949 6.017838 16 H 4.944702 4.723181 6.021117 4.213348 4.920377 6 7 8 9 10 6 C 0.000000 7 H 1.098177 0.000000 8 H 1.101060 1.758534 0.000000 9 C 1.540413 2.169630 2.165221 0.000000 10 H 2.150560 2.517297 3.060762 1.103618 0.000000 11 H 2.178984 3.081681 2.523988 1.099451 1.752019 12 C 2.583895 2.815221 2.828774 1.515062 2.154444 13 H 3.502525 3.874474 3.671364 2.196310 2.705195 14 C 2.998593 2.879630 2.957754 2.555406 3.242517 15 H 4.053935 3.938374 3.885410 3.522785 4.192621 16 H 2.731011 2.322203 2.619320 2.866298 3.538711 11 12 13 14 15 11 H 0.000000 12 C 2.128826 0.000000 13 H 2.352616 1.092698 0.000000 14 C 3.270310 1.342353 2.067120 0.000000 15 H 4.093310 2.120501 2.385859 1.085952 0.000000 16 H 3.711212 2.137913 3.061150 1.086597 1.838740 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.918395 -0.427570 -0.129395 2 1 0 2.853659 -1.485604 -0.373543 3 1 0 3.915004 0.003205 -0.121489 4 6 0 1.838074 0.298434 0.142296 5 1 0 1.957356 1.362129 0.356357 6 6 0 0.418777 -0.226515 0.175110 7 1 0 0.311075 -1.033521 -0.561867 8 1 0 0.206958 -0.677328 1.157065 9 6 0 -0.624921 0.870482 -0.108021 10 1 0 -0.369656 1.334797 -1.076124 11 1 0 -0.537173 1.677060 0.633954 12 6 0 -2.067608 0.408213 -0.127424 13 1 0 -2.784177 1.190232 0.135185 14 6 0 -2.508076 -0.853698 -0.003015 15 1 0 -3.546340 -1.068550 0.231803 16 1 0 -1.854550 -1.718497 -0.078648 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4157790 1.5171935 1.3736483 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0887041713 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4907958. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.551228106 A.U. after 11 cycles Convg = 0.3875D-08 -V/T = 2.0059 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 0.007849242 0.001739985 -0.005106480 2 1 0.000329162 -0.000255962 -0.000199349 3 1 0.000249435 0.000146701 -0.000243560 4 6 -0.007866703 0.000139229 0.005221526 5 1 -0.000076860 -0.001997811 0.000324445 6 6 -0.000353405 0.000122549 0.000200051 7 1 0.000467193 -0.000637420 -0.000381682 8 1 -0.000469874 -0.000030795 0.000704464 9 6 -0.000502770 0.013214611 -0.005969535 10 1 -0.000474667 -0.000346638 0.001798145 11 1 0.000635195 -0.000983784 -0.000406857 12 6 0.000337413 -0.030363091 0.006131554 13 1 -0.001665765 0.011244605 -0.000476952 14 6 0.002793300 0.002648996 -0.000576767 15 1 -0.001251315 0.004491295 -0.001023988 16 1 0.000000419 0.000867528 0.000004984 ------------------------------------------------------------------- Cartesian Forces: Max 0.030363091 RMS 0.005644691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010198209 RMS 0.002299709 Search for a local minimum. Step number 24 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 12 24 13 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01341912 RMS(Int)= 0.00013206 Iteration 2 RMS(Cart)= 0.00015334 RMS(Int)= 0.00005700 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05558 0.00020 0.00000 0.00097 0.00097 2.05655 R2 2.05177 0.00014 0.00000 0.00070 0.00070 2.05247 R3 2.51269 0.01020 0.00000 0.05000 0.05000 2.56269 R4 2.06274 0.00020 0.00000 0.00098 0.00098 2.06373 R5 2.86033 0.00041 0.00000 0.00202 0.00202 2.86236 R6 2.07525 0.00001 0.00000 0.00002 0.00002 2.07528 R7 2.08070 -0.00003 0.00000 -0.00016 -0.00016 2.08054 R8 2.91096 0.00001 0.00000 0.00006 0.00006 2.91102 R9 2.08554 -0.00007 0.00000 -0.00032 -0.00032 2.08521 R10 2.07766 0.00014 0.00000 0.00067 0.00067 2.07833 R11 2.86305 -0.00032 0.00000 -0.00155 -0.00155 2.86150 R12 2.06490 -0.00018 0.00000 -0.00089 -0.00089 2.06401 R13 2.53668 -0.00172 0.00000 -0.00842 -0.00842 2.52826 R14 2.05215 -0.00003 0.00000 -0.00016 -0.00016 2.05199 R15 2.05337 -0.00009 0.00000 -0.00043 -0.00043 2.05294 A1 2.02881 -0.00043 0.00000 -0.00208 -0.00208 2.02673 A2 2.12774 0.00018 0.00000 0.00089 0.00089 2.12863 A3 2.12663 0.00024 0.00000 0.00119 0.00119 2.12783 A4 2.07528 0.00026 0.00000 0.00128 0.00128 2.07656 A5 2.18574 0.00029 0.00000 0.00143 0.00143 2.18717 A6 2.02214 -0.00055 0.00000 -0.00270 -0.00270 2.01945 A7 1.90951 -0.00002 0.00000 -0.00009 -0.00009 1.90942 A8 1.91954 -0.00009 0.00000 -0.00043 -0.00043 1.91911 A9 1.96530 0.00016 0.00000 0.00077 0.00077 1.96607 A10 1.85329 0.00001 0.00000 0.00006 0.00006 1.85335 A11 1.91084 0.00021 0.00000 0.00103 0.00103 1.91187 A12 1.90197 -0.00028 0.00000 -0.00137 -0.00137 1.90060 A13 1.87982 0.00076 0.00000 0.00370 0.00370 1.88352 A14 1.92232 -0.00081 0.00000 -0.00397 -0.00396 1.91835 A15 2.01556 0.00020 0.00000 0.00100 0.00099 2.01655 A16 1.83888 -0.00023 0.00000 -0.00113 -0.00112 1.83776 A17 1.91493 0.00015 0.00000 0.00074 0.00073 1.91566 A18 1.88439 -0.00011 0.00000 -0.00055 -0.00055 1.88384 A19 1.98560 0.00095 0.00000 0.00468 0.00441 1.99001 A20 2.21193 -0.00006 0.00000 -0.00029 -0.00054 2.21139 A21 2.02121 0.00197 0.00000 0.00967 0.00942 2.03062 A22 2.11736 -0.00014 0.00000 -0.00067 -0.00074 2.11662 A23 2.14645 -0.00014 0.00000 -0.00066 -0.00074 2.14571 A24 2.01819 0.00048 0.00000 0.00236 0.00229 2.02048 D1 -3.11484 -0.00049 0.00000 -0.00241 -0.00241 -3.11725 D2 0.01998 -0.00003 0.00000 -0.00014 -0.00014 0.01984 D3 0.02503 -0.00033 0.00000 -0.00163 -0.00163 0.02340 D4 -3.12334 0.00013 0.00000 0.00065 0.00065 -3.12269 D5 -0.56571 0.00062 0.00000 0.00305 0.00305 -0.56266 D6 1.46355 0.00058 0.00000 0.00282 0.00282 1.46637 D7 -2.69477 0.00026 0.00000 0.00128 0.00128 -2.69349 D8 2.56929 0.00108 0.00000 0.00527 0.00527 2.57457 D9 -1.68463 0.00103 0.00000 0.00505 0.00505 -1.67959 D10 0.44023 0.00072 0.00000 0.00351 0.00351 0.44374 D11 0.96786 -0.00006 0.00000 -0.00031 -0.00031 0.96754 D12 -1.02896 0.00021 0.00000 0.00105 0.00105 -1.02791 D13 3.11443 0.00086 0.00000 0.00421 0.00422 3.11865 D14 -1.16045 -0.00030 0.00000 -0.00145 -0.00145 -1.16190 D15 3.12592 -0.00002 0.00000 -0.00009 -0.00009 3.12583 D16 0.98613 0.00063 0.00000 0.00308 0.00308 0.98921 D17 3.10266 -0.00027 0.00000 -0.00132 -0.00132 3.10134 D18 1.10584 0.00001 0.00000 0.00004 0.00004 1.10588 D19 -1.03395 0.00065 0.00000 0.00321 0.00321 -1.03074 D20 2.67117 0.00448 0.00000 0.02197 0.02196 2.69313 D21 -0.07329 -0.00445 0.00000 -0.02180 -0.02179 -0.09508 D22 -1.48414 0.00574 0.00000 0.02815 0.02815 -1.45599 D23 2.05459 -0.00318 0.00000 -0.01561 -0.01560 2.03898 D24 0.51135 0.00549 0.00000 0.02691 0.02690 0.53825 D25 -2.23312 -0.00344 0.00000 -0.01686 -0.01685 -2.24997 D26 2.85709 0.00860 0.00000 0.04218 0.04222 2.89932 D27 -0.22986 0.00375 0.00000 0.01839 0.01844 -0.21142 D28 0.11959 -0.00027 0.00000 -0.00133 -0.00137 0.11822 D29 -2.96736 -0.00512 0.00000 -0.02511 -0.02516 -2.99252 Item Value Threshold Converged? Maximum Force 0.010198 0.000450 NO RMS Force 0.002300 0.000300 NO Maximum Displacement 0.043933 0.001800 NO RMS Displacement 0.013419 0.001200 NO Predicted change in Energy=-5.082242D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.892606 0.024679 -0.180470 2 1 0 2.880629 -0.011328 -1.268089 3 1 0 3.862781 0.180788 0.282185 4 6 0 1.761935 -0.116069 0.554937 5 1 0 1.826704 -0.048889 1.643019 6 6 0 0.376537 -0.359416 -0.006980 7 1 0 0.285309 0.139017 -0.981282 8 1 0 0.231611 -1.434107 -0.197205 9 6 0 -0.739787 0.136042 0.931806 10 1 0 -0.555518 1.202919 1.144913 11 1 0 -0.663888 -0.371450 1.904565 12 6 0 -2.152873 -0.046999 0.419348 13 1 0 -2.905783 -0.118568 1.207361 14 6 0 -2.513641 -0.494100 -0.788923 15 1 0 -3.534335 -0.802578 -0.994183 16 1 0 -1.813602 -0.599839 -1.612915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088280 0.000000 3 H 1.086121 1.845231 0.000000 4 C 1.356117 2.141465 2.139175 0.000000 5 H 2.113451 3.096243 2.459721 1.092076 0.000000 6 C 2.551124 2.825251 3.539680 1.514694 2.218538 7 H 2.729904 2.615445 3.794259 2.146034 3.049290 8 H 3.034671 3.191926 4.002885 2.155187 2.801710 9 C 3.800505 4.238946 4.648402 2.542479 2.669626 10 H 3.877429 4.370821 4.616320 2.731005 2.736808 11 H 4.141612 4.770642 4.840229 2.787711 2.524976 12 C 5.081514 5.308942 6.021527 3.917764 4.163462 13 H 5.963884 6.294595 6.838057 4.713094 4.753009 14 C 5.465058 5.436987 6.500884 4.497712 4.995113 15 H 6.530855 6.469380 7.570565 5.560714 6.021929 16 H 4.958862 4.743528 6.035072 4.209285 4.914924 6 7 8 9 10 6 C 0.000000 7 H 1.098190 0.000000 8 H 1.100977 1.758516 0.000000 9 C 1.540446 2.170423 2.164174 0.000000 10 H 2.153247 2.521821 3.061823 1.103447 0.000000 11 H 2.176381 3.080530 2.519643 1.099804 1.751414 12 C 2.584042 2.817996 2.826654 1.514242 2.154131 13 H 3.508027 3.878089 3.680583 2.198249 2.697030 14 C 2.997115 2.876101 2.961444 2.550400 3.233239 15 H 4.057817 3.934012 3.900815 3.521355 4.179844 16 H 2.726451 2.313070 2.623573 2.858356 3.526800 11 12 13 14 15 11 H 0.000000 12 C 2.127960 0.000000 13 H 2.361384 1.092227 0.000000 14 C 3.269787 1.337898 2.068804 0.000000 15 H 4.102204 2.115989 2.389507 1.085867 0.000000 16 H 3.707650 2.133268 3.062424 1.086370 1.839798 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.938899 -0.430606 -0.131651 2 1 0 2.879456 -1.491126 -0.368540 3 1 0 3.934524 0.003413 -0.127580 4 6 0 1.834171 0.306924 0.141623 5 1 0 1.947958 1.372757 0.350628 6 6 0 0.415485 -0.222357 0.180199 7 1 0 0.310065 -1.036924 -0.548766 8 1 0 0.205924 -0.664161 1.166629 9 6 0 -0.632663 0.868374 -0.110773 10 1 0 -0.383304 1.328269 -1.082325 11 1 0 -0.543083 1.680034 0.625945 12 6 0 -2.073703 0.403336 -0.119345 13 1 0 -2.795660 1.188540 0.115585 14 6 0 -2.507998 -0.856740 -0.002857 15 1 0 -3.551320 -1.076663 0.202618 16 1 0 -1.849702 -1.717724 -0.077373 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3955722 1.5080804 1.3658766 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.5950463413 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4907958. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.552078966 A.U. after 11 cycles Convg = 0.9711D-08 -V/T = 2.0062 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 -0.016472185 -0.001306234 0.010376729 2 1 -0.000652195 -0.000301447 0.000435149 3 1 -0.000603776 0.000020732 0.000540421 4 6 0.015530823 0.002920267 -0.010465916 5 1 0.001031999 -0.001740382 -0.000378104 6 6 0.000999138 0.000611044 -0.000552850 7 1 0.000440065 -0.000690797 -0.000367559 8 1 -0.000424326 -0.000115244 0.000616620 9 6 -0.000216014 0.011436328 -0.004435635 10 1 -0.000533201 -0.000277459 0.001445862 11 1 0.000669070 -0.000806887 -0.000325847 12 6 0.001811278 -0.025690575 0.009099736 13 1 -0.001347240 0.010128870 -0.000456864 14 6 0.000694965 0.001966737 -0.004466848 15 1 -0.000901719 0.003522303 -0.001019719 16 1 -0.000026683 0.000322746 -0.000045178 ------------------------------------------------------------------- Cartesian Forces: Max 0.025690575 RMS 0.006110423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021109794 RMS 0.003094355 Search for a local minimum. Step number 25 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01063792 RMS(Int)= 0.00002603 Iteration 2 RMS(Cart)= 0.00002888 RMS(Int)= 0.00001052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05655 -0.00042 0.00000 -0.00100 -0.00100 2.05555 R2 2.05247 -0.00030 0.00000 -0.00072 -0.00072 2.05175 R3 2.56269 -0.02111 0.00000 -0.05000 -0.05000 2.51269 R4 2.06373 -0.00042 0.00000 -0.00099 -0.00099 2.06273 R5 2.86236 -0.00093 0.00000 -0.00221 -0.00221 2.86014 R6 2.07528 -0.00003 0.00000 -0.00006 -0.00006 2.07522 R7 2.08054 0.00006 0.00000 0.00015 0.00015 2.08069 R8 2.91102 -0.00005 0.00000 -0.00013 -0.00013 2.91090 R9 2.08521 -0.00008 0.00000 -0.00018 -0.00018 2.08503 R10 2.07833 0.00013 0.00000 0.00030 0.00030 2.07863 R11 2.86150 -0.00009 0.00000 -0.00020 -0.00020 2.86130 R12 2.06401 -0.00007 0.00000 -0.00016 -0.00016 2.06385 R13 2.52826 0.00313 0.00000 0.00741 0.00741 2.53567 R14 2.05199 0.00004 0.00000 0.00009 0.00009 2.05208 R15 2.05294 -0.00001 0.00000 -0.00002 -0.00002 2.05292 A1 2.02673 0.00099 0.00000 0.00234 0.00234 2.02907 A2 2.12863 -0.00044 0.00000 -0.00103 -0.00103 2.12760 A3 2.12783 -0.00055 0.00000 -0.00131 -0.00131 2.12652 A4 2.07656 -0.00053 0.00000 -0.00125 -0.00125 2.07531 A5 2.18717 -0.00056 0.00000 -0.00132 -0.00132 2.18585 A6 2.01945 0.00109 0.00000 0.00257 0.00257 2.02202 A7 1.90942 0.00017 0.00000 0.00040 0.00040 1.90982 A8 1.91911 0.00001 0.00000 0.00003 0.00003 1.91914 A9 1.96607 -0.00034 0.00000 -0.00080 -0.00080 1.96527 A10 1.85335 -0.00009 0.00000 -0.00021 -0.00021 1.85314 A11 1.91187 0.00032 0.00000 0.00076 0.00076 1.91263 A12 1.90060 -0.00006 0.00000 -0.00015 -0.00015 1.90045 A13 1.88352 0.00066 0.00000 0.00157 0.00157 1.88510 A14 1.91835 -0.00062 0.00000 -0.00147 -0.00147 1.91688 A15 2.01655 0.00001 0.00000 0.00001 0.00001 2.01657 A16 1.83776 -0.00020 0.00000 -0.00047 -0.00047 1.83729 A17 1.91566 0.00008 0.00000 0.00018 0.00018 1.91584 A18 1.88384 0.00005 0.00000 0.00011 0.00011 1.88395 A19 1.99001 0.00042 0.00000 0.00099 0.00094 1.99095 A20 2.21139 0.00018 0.00000 0.00043 0.00038 2.21177 A21 2.03062 0.00167 0.00000 0.00396 0.00391 2.03454 A22 2.11662 0.00003 0.00000 0.00006 0.00005 2.11667 A23 2.14571 -0.00003 0.00000 -0.00008 -0.00009 2.14562 A24 2.02048 0.00009 0.00000 0.00022 0.00021 2.02070 D1 -3.11725 -0.00040 0.00000 -0.00095 -0.00095 -3.11820 D2 0.01984 0.00001 0.00000 0.00003 0.00003 0.01987 D3 0.02340 -0.00028 0.00000 -0.00067 -0.00067 0.02272 D4 -3.12269 0.00013 0.00000 0.00031 0.00031 -3.12239 D5 -0.56266 0.00062 0.00000 0.00147 0.00147 -0.56120 D6 1.46637 0.00062 0.00000 0.00146 0.00146 1.46783 D7 -2.69349 0.00031 0.00000 0.00074 0.00074 -2.69274 D8 2.57457 0.00102 0.00000 0.00241 0.00241 2.57697 D9 -1.67959 0.00101 0.00000 0.00240 0.00240 -1.67718 D10 0.44374 0.00071 0.00000 0.00169 0.00169 0.44543 D11 0.96754 0.00008 0.00000 0.00019 0.00019 0.96773 D12 -1.02791 0.00028 0.00000 0.00066 0.00066 -1.02726 D13 3.11865 0.00070 0.00000 0.00167 0.00167 3.12032 D14 -1.16190 -0.00014 0.00000 -0.00033 -0.00033 -1.16223 D15 3.12583 0.00006 0.00000 0.00014 0.00014 3.12597 D16 0.98921 0.00049 0.00000 0.00115 0.00115 0.99036 D17 3.10134 -0.00018 0.00000 -0.00042 -0.00042 3.10092 D18 1.10588 0.00002 0.00000 0.00005 0.00005 1.10593 D19 -1.03074 0.00045 0.00000 0.00106 0.00106 -1.02968 D20 2.69313 0.00414 0.00000 0.00981 0.00981 2.70294 D21 -0.09508 -0.00377 0.00000 -0.00894 -0.00894 -0.10402 D22 -1.45599 0.00509 0.00000 0.01205 0.01205 -1.44394 D23 2.03898 -0.00283 0.00000 -0.00670 -0.00670 2.03228 D24 0.53825 0.00492 0.00000 0.01164 0.01164 0.54989 D25 -2.24997 -0.00300 0.00000 -0.00711 -0.00711 -2.25707 D26 2.89932 0.00724 0.00000 0.01714 0.01715 2.91647 D27 -0.21142 0.00365 0.00000 0.00865 0.00866 -0.20277 D28 0.11822 -0.00061 0.00000 -0.00145 -0.00146 0.11676 D29 -2.99252 -0.00420 0.00000 -0.00995 -0.00996 -3.00247 Item Value Threshold Converged? Maximum Force 0.021110 0.000450 NO RMS Force 0.003094 0.000300 NO Maximum Displacement 0.043744 0.001800 NO RMS Displacement 0.010637 0.001200 NO Predicted change in Energy=-4.304633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872951 0.024646 -0.172763 2 1 0 2.857481 -0.012623 -1.259763 3 1 0 3.842987 0.182542 0.288682 4 6 0 1.766208 -0.114540 0.550934 5 1 0 1.834764 -0.046866 1.638226 6 6 0 0.381792 -0.360665 -0.009034 7 1 0 0.288830 0.135376 -0.984357 8 1 0 0.238056 -1.436018 -0.196852 9 6 0 -0.733616 0.134863 0.930694 10 1 0 -0.551815 1.202271 1.142754 11 1 0 -0.653912 -0.371489 1.903925 12 6 0 -2.147265 -0.052631 0.421729 13 1 0 -2.900226 -0.114112 1.210428 14 6 0 -2.511125 -0.496036 -0.791314 15 1 0 -3.534565 -0.793673 -0.999148 16 1 0 -1.811862 -0.600945 -1.616054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087750 0.000000 3 H 1.085740 1.845804 0.000000 4 C 1.329658 2.116575 2.114249 0.000000 5 H 2.088690 3.073348 2.430403 1.091551 0.000000 6 C 2.526093 2.795442 3.516189 1.513522 2.218798 7 H 2.710835 2.587609 3.775564 2.145278 3.049764 8 H 3.012771 3.164999 3.981332 2.154237 2.801202 9 C 3.773207 4.209018 4.621661 2.540775 2.670243 10 H 3.853103 4.344117 4.591685 2.730837 2.738903 11 H 4.111972 4.739999 4.810204 2.784526 2.523784 12 C 5.055884 5.279820 5.996343 3.916094 4.163706 13 H 5.938185 6.266045 6.812381 4.712805 4.754751 14 C 5.444446 5.410643 6.480864 4.499194 4.999116 15 H 6.512206 6.444860 7.552469 5.564366 6.028529 16 H 4.941854 4.719727 6.018238 4.211295 4.918864 6 7 8 9 10 6 C 0.000000 7 H 1.098159 0.000000 8 H 1.101054 1.758415 0.000000 9 C 1.540380 2.170902 2.164064 0.000000 10 H 2.154299 2.523797 3.062517 1.103350 0.000000 11 H 2.175364 3.080235 2.518351 1.099965 1.751150 12 C 2.583906 2.819039 2.825980 1.514135 2.154093 13 H 3.509916 3.879356 3.684655 2.198735 2.693043 14 C 2.999876 2.876751 2.965628 2.553994 3.234774 15 H 4.062718 3.934680 3.910110 3.525874 4.179515 16 H 2.729902 2.313897 2.629381 2.861809 3.528503 11 12 13 14 15 11 H 0.000000 12 C 2.128069 0.000000 13 H 2.364974 1.092142 0.000000 14 C 3.275525 1.341818 2.074665 0.000000 15 H 4.111476 2.119584 2.397168 1.085916 0.000000 16 H 3.712647 2.136751 3.067661 1.086357 1.839953 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.918323 -0.427997 -0.131287 2 1 0 2.853144 -1.487774 -0.367561 3 1 0 3.914768 0.003192 -0.128874 4 6 0 1.838561 0.299431 0.138809 5 1 0 1.958343 1.364047 0.347921 6 6 0 0.419670 -0.225730 0.180110 7 1 0 0.310723 -1.041135 -0.547350 8 1 0 0.210302 -0.665557 1.167550 9 6 0 -0.625172 0.868260 -0.110168 10 1 0 -0.377192 1.327441 -1.082300 11 1 0 -0.530096 1.679830 0.626199 12 6 0 -2.067838 0.408580 -0.114039 13 1 0 -2.787643 1.198338 0.111658 14 6 0 -2.507906 -0.854169 -0.003227 15 1 0 -3.553989 -1.071656 0.190740 16 1 0 -1.852185 -1.716974 -0.079173 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4257101 1.5169325 1.3733201 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0942093724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4907958. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.552816567 A.U. after 11 cycles Convg = 0.3714D-08 -V/T = 2.0059 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 0.007806889 0.001739141 -0.005109580 2 1 0.000337337 -0.000168079 -0.000207100 3 1 0.000262929 0.000132937 -0.000258332 4 6 -0.007820490 -0.000047190 0.005224995 5 1 -0.000091806 -0.001864962 0.000324731 6 6 -0.000400595 0.000371155 0.000037784 7 1 0.000479420 -0.000577264 -0.000348482 8 1 -0.000458641 -0.000030858 0.000671739 9 6 -0.000556041 0.010376917 -0.004482119 10 1 -0.000558722 -0.000202531 0.001312169 11 1 0.000651524 -0.000738319 -0.000325543 12 6 0.000702013 -0.025619345 0.004740107 13 1 -0.001356338 0.009545060 -0.000723603 14 6 0.001680427 0.003634620 -0.000226696 15 1 -0.000758189 0.003217039 -0.000757144 16 1 0.000080282 0.000231679 0.000127074 ------------------------------------------------------------------- Cartesian Forces: Max 0.025619345 RMS 0.004821377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010203306 RMS 0.002012818 Search for a local minimum. Step number 26 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01243440 RMS(Int)= 0.00008765 Iteration 2 RMS(Cart)= 0.00010248 RMS(Int)= 0.00003832 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05555 0.00020 0.00000 0.00099 0.00099 2.05654 R2 2.05175 0.00015 0.00000 0.00072 0.00072 2.05247 R3 2.51269 0.01020 0.00000 0.05000 0.05000 2.56269 R4 2.06273 0.00021 0.00000 0.00101 0.00101 2.06374 R5 2.86014 0.00042 0.00000 0.00204 0.00204 2.86218 R6 2.07522 0.00001 0.00000 0.00004 0.00004 2.07525 R7 2.08069 -0.00002 0.00000 -0.00012 -0.00012 2.08057 R8 2.91090 0.00001 0.00000 0.00005 0.00005 2.91094 R9 2.08503 -0.00004 0.00000 -0.00017 -0.00017 2.08486 R10 2.07863 0.00010 0.00000 0.00048 0.00048 2.07911 R11 2.86130 -0.00027 0.00000 -0.00133 -0.00133 2.85997 R12 2.06385 -0.00013 0.00000 -0.00062 -0.00062 2.06323 R13 2.53567 -0.00183 0.00000 -0.00896 -0.00896 2.52671 R14 2.05208 -0.00002 0.00000 -0.00011 -0.00011 2.05197 R15 2.05292 -0.00006 0.00000 -0.00031 -0.00031 2.05261 A1 2.02907 -0.00045 0.00000 -0.00221 -0.00221 2.02686 A2 2.12760 0.00020 0.00000 0.00097 0.00097 2.12856 A3 2.12652 0.00025 0.00000 0.00125 0.00125 2.12776 A4 2.07531 0.00027 0.00000 0.00132 0.00132 2.07663 A5 2.18585 0.00029 0.00000 0.00140 0.00140 2.18725 A6 2.02202 -0.00055 0.00000 -0.00271 -0.00271 2.01930 A7 1.90982 -0.00004 0.00000 -0.00018 -0.00019 1.90964 A8 1.91914 -0.00008 0.00000 -0.00041 -0.00041 1.91873 A9 1.96527 0.00016 0.00000 0.00077 0.00077 1.96604 A10 1.85314 0.00002 0.00000 0.00011 0.00011 1.85325 A11 1.91263 0.00017 0.00000 0.00083 0.00083 1.91346 A12 1.90045 -0.00024 0.00000 -0.00115 -0.00115 1.89930 A13 1.88510 0.00057 0.00000 0.00279 0.00279 1.88788 A14 1.91688 -0.00060 0.00000 -0.00295 -0.00295 1.91393 A15 2.01657 0.00017 0.00000 0.00082 0.00081 2.01738 A16 1.83729 -0.00015 0.00000 -0.00074 -0.00074 1.83655 A17 1.91584 -0.00004 0.00000 -0.00019 -0.00019 1.91565 A18 1.88395 0.00002 0.00000 0.00010 0.00010 1.88405 A19 1.99095 0.00068 0.00000 0.00332 0.00313 1.99409 A20 2.21177 -0.00005 0.00000 -0.00024 -0.00042 2.21135 A21 2.03454 0.00139 0.00000 0.00680 0.00663 2.04116 A22 2.11667 -0.00009 0.00000 -0.00043 -0.00046 2.11621 A23 2.14562 -0.00014 0.00000 -0.00071 -0.00074 2.14488 A24 2.02070 0.00029 0.00000 0.00141 0.00138 2.02208 D1 -3.11820 -0.00038 0.00000 -0.00187 -0.00187 -3.12008 D2 0.01987 0.00001 0.00000 0.00006 0.00006 0.01994 D3 0.02272 -0.00028 0.00000 -0.00139 -0.00139 0.02133 D4 -3.12239 0.00011 0.00000 0.00054 0.00054 -3.12184 D5 -0.56120 0.00064 0.00000 0.00312 0.00312 -0.55807 D6 1.46783 0.00060 0.00000 0.00292 0.00292 1.47075 D7 -2.69274 0.00034 0.00000 0.00168 0.00168 -2.69106 D8 2.57697 0.00102 0.00000 0.00501 0.00501 2.58199 D9 -1.67718 0.00098 0.00000 0.00481 0.00481 -1.67237 D10 0.44543 0.00073 0.00000 0.00357 0.00357 0.44900 D11 0.96773 0.00008 0.00000 0.00037 0.00037 0.96810 D12 -1.02726 0.00026 0.00000 0.00127 0.00127 -1.02599 D13 3.12032 0.00059 0.00000 0.00289 0.00289 3.12320 D14 -1.16223 -0.00010 0.00000 -0.00051 -0.00051 -1.16273 D15 3.12597 0.00008 0.00000 0.00039 0.00040 3.12636 D16 0.99036 0.00041 0.00000 0.00201 0.00201 0.99237 D17 3.10092 -0.00009 0.00000 -0.00045 -0.00045 3.10047 D18 1.10593 0.00009 0.00000 0.00045 0.00045 1.10638 D19 -1.02968 0.00042 0.00000 0.00207 0.00207 -1.02762 D20 2.70294 0.00395 0.00000 0.01934 0.01933 2.72228 D21 -0.10402 -0.00345 0.00000 -0.01691 -0.01690 -0.12092 D22 -1.44394 0.00479 0.00000 0.02348 0.02348 -1.42046 D23 2.03228 -0.00260 0.00000 -0.01276 -0.01276 2.01952 D24 0.54989 0.00460 0.00000 0.02256 0.02256 0.57245 D25 -2.25707 -0.00279 0.00000 -0.01368 -0.01368 -2.27075 D26 2.91647 0.00668 0.00000 0.03275 0.03278 2.94924 D27 -0.20277 0.00358 0.00000 0.01752 0.01755 -0.18522 D28 0.11676 -0.00075 0.00000 -0.00366 -0.00369 0.11307 D29 -3.00247 -0.00385 0.00000 -0.01889 -0.01892 -3.02139 Item Value Threshold Converged? Maximum Force 0.010203 0.000450 NO RMS Force 0.002013 0.000300 NO Maximum Displacement 0.042001 0.001800 NO RMS Displacement 0.012435 0.001200 NO Predicted change in Energy=-3.855123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.892232 0.029779 -0.181585 2 1 0 2.879707 -0.008878 -1.269102 3 1 0 3.862039 0.190659 0.280207 4 6 0 1.762638 -0.114304 0.554831 5 1 0 1.828097 -0.046916 1.642866 6 6 0 0.378077 -0.365318 -0.005531 7 1 0 0.285307 0.126264 -0.983148 8 1 0 0.236692 -1.441726 -0.188665 9 6 0 -0.739742 0.130460 0.931236 10 1 0 -0.563571 1.199059 1.141570 11 1 0 -0.656617 -0.373386 1.905765 12 6 0 -2.152204 -0.065078 0.424093 13 1 0 -2.909113 -0.106622 1.209852 14 6 0 -2.513157 -0.497673 -0.788486 15 1 0 -3.540596 -0.774324 -1.005092 16 1 0 -1.811104 -0.601894 -1.610725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088276 0.000000 3 H 1.086121 1.845305 0.000000 4 C 1.356117 2.141423 2.139137 0.000000 5 H 2.113501 3.096270 2.459716 1.092083 0.000000 6 C 2.551093 2.825210 3.539597 1.514603 2.218367 7 H 2.729079 2.613608 3.793841 2.146103 3.050597 8 H 3.035996 3.194672 4.003456 2.154842 2.798673 9 C 3.799967 4.238079 4.647995 2.542340 2.670520 10 H 3.880790 4.373399 4.620048 2.735038 2.742960 11 H 4.136895 4.766365 4.835167 2.782973 2.519822 12 C 5.081553 5.309444 6.021398 3.917334 4.162756 13 H 5.967437 6.298032 6.841134 4.717453 4.757334 14 C 5.464867 5.436257 6.500695 4.498210 4.996113 15 H 6.534984 6.471159 7.575103 5.567160 6.030229 16 H 4.956090 4.740473 6.032273 4.207019 4.913007 6 7 8 9 10 6 C 0.000000 7 H 1.098178 0.000000 8 H 1.100991 1.758453 0.000000 9 C 1.540405 2.171545 2.163185 0.000000 10 H 2.156344 2.527036 3.063281 1.103259 0.000000 11 H 2.173409 3.079397 2.515151 1.100217 1.750782 12 C 2.583998 2.821063 2.824439 1.513433 2.153270 13 H 3.514213 3.881727 3.692484 2.200001 2.685336 14 C 2.998295 2.873776 2.968618 2.548920 3.225663 15 H 4.064776 3.930530 3.921719 3.523178 4.167142 16 H 2.724909 2.306297 2.630787 2.854072 3.517797 11 12 13 14 15 11 H 0.000000 12 C 2.127719 0.000000 13 H 2.372592 1.091812 0.000000 14 C 3.274320 1.337076 2.074381 0.000000 15 H 4.117180 2.115001 2.398035 1.085856 0.000000 16 H 3.708201 2.131901 3.067013 1.086193 1.840560 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.938728 -0.430861 -0.133751 2 1 0 2.878887 -1.492665 -0.364697 3 1 0 3.934238 0.003442 -0.134379 4 6 0 1.834564 0.307745 0.138894 5 1 0 1.948805 1.374215 0.344408 6 6 0 0.416259 -0.221712 0.184808 7 1 0 0.309872 -1.043448 -0.535904 8 1 0 0.208843 -0.654015 1.175906 9 6 0 -0.632902 0.866344 -0.112250 10 1 0 -0.390077 1.321211 -1.087603 11 1 0 -0.536935 1.682615 0.619165 12 6 0 -2.073801 0.403450 -0.108135 13 1 0 -2.798509 1.194828 0.093292 14 6 0 -2.507950 -0.856829 -0.003327 15 1 0 -3.557076 -1.078862 0.167323 16 1 0 -1.847442 -1.716140 -0.074943 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4059957 1.5078818 1.3657216 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6079147138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4907958. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.553281944 A.U. after 11 cycles Convg = 0.9571D-08 -V/T = 2.0062 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 -0.016472880 -0.001361930 0.010393189 2 1 -0.000652385 -0.000235712 0.000435911 3 1 -0.000599396 0.000006107 0.000531678 4 6 0.015549405 0.002809750 -0.010478906 5 1 0.001022172 -0.001623307 -0.000388828 6 6 0.000972182 0.000800095 -0.000683385 7 1 0.000438552 -0.000642321 -0.000333433 8 1 -0.000407349 -0.000111164 0.000587829 9 6 -0.000196381 0.009121665 -0.003229271 10 1 -0.000572254 -0.000184972 0.001066162 11 1 0.000654835 -0.000610057 -0.000261555 12 6 0.002082811 -0.021464956 0.008361764 13 1 -0.001076522 0.008670788 -0.000612730 14 6 -0.000213424 0.002462677 -0.004603258 15 1 -0.000544661 0.002492043 -0.000803575 16 1 0.000015296 -0.000128707 0.000018410 ------------------------------------------------------------------- Cartesian Forces: Max 0.021464956 RMS 0.005574084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021110602 RMS 0.002952435 Search for a local minimum. Step number 27 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.62206. Iteration 1 RMS(Cart)= 0.15776599 RMS(Int)= 0.50204341 Iteration 2 RMS(Cart)= 0.15597176 RMS(Int)= 0.43792835 Iteration 3 RMS(Cart)= 0.10425664 RMS(Int)= 0.37782400 Iteration 4 RMS(Cart)= 0.09685413 RMS(Int)= 0.31833087 Iteration 5 RMS(Cart)= 0.09779399 RMS(Int)= 0.25892014 Iteration 6 RMS(Cart)= 0.09857599 RMS(Int)= 0.19951941 Iteration 7 RMS(Cart)= 0.09906990 RMS(Int)= 0.14013203 Iteration 8 RMS(Cart)= 0.09931319 RMS(Int)= 0.08078098 Iteration 9 RMS(Cart)= 0.09933266 RMS(Int)= 0.02175728 Iteration 10 RMS(Cart)= 0.03588611 RMS(Int)= 0.00074322 Iteration 11 RMS(Cart)= 0.00087177 RMS(Int)= 0.00040183 Iteration 12 RMS(Cart)= 0.00000038 RMS(Int)= 0.00040183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05654 -0.00043 -0.00065 0.00000 -0.00065 2.05589 R2 2.05247 -0.00031 -0.00081 0.00000 -0.00081 2.05166 R3 2.56269 -0.02111 -0.02119 0.00000 -0.02119 2.54150 R4 2.06374 -0.00042 -0.00029 0.00000 -0.00029 2.06345 R5 2.86218 -0.00093 -0.01004 0.00000 -0.01004 2.85214 R6 2.07525 -0.00003 -0.00004 0.00000 -0.00004 2.07522 R7 2.08057 0.00006 0.00033 0.00000 0.00033 2.08090 R8 2.91094 -0.00005 0.00863 0.00000 0.00863 2.91958 R9 2.08486 -0.00007 -0.00329 0.00000 -0.00329 2.08156 R10 2.07911 0.00010 -0.00235 0.00000 -0.00235 2.07676 R11 2.85997 0.00000 0.00063 0.00000 0.00063 2.86060 R12 2.06323 -0.00003 -0.00049 0.00000 -0.00049 2.06273 R13 2.52671 0.00354 -0.00090 0.00000 -0.00090 2.52581 R14 2.05197 0.00004 -0.00288 0.00000 -0.00288 2.04909 R15 2.05261 0.00001 0.00289 0.00000 0.00289 2.05550 A1 2.02686 0.00098 0.00127 0.00000 0.00127 2.02813 A2 2.12856 -0.00043 0.00017 0.00000 0.00018 2.12874 A3 2.12776 -0.00055 -0.00146 0.00000 -0.00145 2.12631 A4 2.07663 -0.00052 -0.00250 0.00000 -0.00248 2.07415 A5 2.18725 -0.00056 0.00325 0.00000 0.00328 2.19053 A6 2.01930 0.00109 -0.00095 0.00000 -0.00093 2.01838 A7 1.90964 0.00016 0.00381 0.00000 0.00382 1.91346 A8 1.91873 0.00001 -0.00227 0.00000 -0.00227 1.91646 A9 1.96604 -0.00033 -0.00254 0.00000 -0.00253 1.96350 A10 1.85325 -0.00008 0.00585 0.00000 0.00585 1.85910 A11 1.91346 0.00028 -0.00920 0.00000 -0.00920 1.90426 A12 1.89930 -0.00002 0.00477 0.00000 0.00477 1.90407 A13 1.88788 0.00050 -0.00846 0.00000 -0.00839 1.87950 A14 1.91393 -0.00044 0.00353 0.00000 0.00343 1.91736 A15 2.01738 -0.00001 -0.03022 0.00000 -0.03017 1.98721 A16 1.83655 -0.00014 0.01225 0.00000 0.01232 1.84887 A17 1.91565 -0.00005 0.00727 0.00000 0.00752 1.92317 A18 1.88405 0.00012 0.01858 0.00000 0.01861 1.90266 A19 1.99409 0.00019 0.00720 0.00000 0.00907 2.00315 A20 2.21135 0.00020 -0.01912 0.00000 -0.01731 2.19404 A21 2.04116 0.00122 0.03377 0.00000 0.03552 2.07668 A22 2.11621 0.00008 0.01448 0.00000 0.01451 2.13071 A23 2.14488 -0.00001 -0.01643 0.00000 -0.01640 2.12848 A24 2.02208 -0.00005 0.00162 0.00000 0.00165 2.02373 D1 -3.12008 -0.00031 -0.01298 0.00000 -0.01297 -3.13305 D2 0.01994 0.00004 -0.02948 0.00000 -0.02949 -0.00955 D3 0.02133 -0.00024 -0.00792 0.00000 -0.00792 0.01341 D4 -3.12184 0.00011 -0.02443 0.00000 -0.02443 3.13691 D5 -0.55807 0.00063 0.42733 0.00000 0.42733 -0.13074 D6 1.47075 0.00063 0.43531 0.00000 0.43531 1.90606 D7 -2.69106 0.00039 0.43807 0.00000 0.43807 -2.25299 D8 2.58199 0.00097 0.41127 0.00000 0.41128 2.99327 D9 -1.67237 0.00097 0.41926 0.00000 0.41926 -1.25311 D10 0.44900 0.00073 0.42202 0.00000 0.42202 0.87102 D11 0.96810 0.00018 0.04791 0.00000 0.04797 1.01607 D12 -1.02599 0.00031 0.03619 0.00000 0.03616 -0.98983 D13 3.12320 0.00050 0.03076 0.00000 0.03070 -3.12928 D14 -1.16273 0.00000 0.05125 0.00000 0.05133 -1.11141 D15 3.12636 0.00013 0.03953 0.00000 0.03952 -3.11730 D16 0.99237 0.00033 0.03410 0.00000 0.03406 1.02643 D17 3.10047 -0.00004 0.04670 0.00000 0.04676 -3.13596 D18 1.10638 0.00008 0.03497 0.00000 0.03495 1.14133 D19 -1.02762 0.00028 0.02955 0.00000 0.02950 -0.99812 D20 2.72228 0.00366 1.94964 0.00000 1.94989 -1.61102 D21 -0.12092 -0.00294 1.80027 0.00000 1.80007 1.67915 D22 -1.42046 0.00428 1.92282 0.00000 1.92310 0.50264 D23 2.01952 -0.00232 1.77345 0.00000 1.77329 -2.49037 D24 0.57245 0.00416 1.95209 0.00000 1.95222 2.52467 D25 -2.27075 -0.00245 1.80272 0.00000 1.80241 -0.46834 D26 2.94924 0.00565 0.07905 0.00000 0.07862 3.02786 D27 -0.18522 0.00341 0.09763 0.00000 0.09720 -0.08801 D28 0.11307 -0.00095 -0.07296 0.00000 -0.07253 0.04054 D29 -3.02139 -0.00319 -0.05437 0.00000 -0.05395 -3.07534 Item Value Threshold Converged? Maximum Force 0.021111 0.000450 NO RMS Force 0.002952 0.000300 NO Maximum Displacement 3.151820 0.001800 NO RMS Displacement 0.905795 0.001200 NO Predicted change in Energy=-2.281043D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.937947 0.391568 0.123990 2 1 0 2.950294 1.153135 -0.652834 3 1 0 3.866751 0.245401 0.666840 4 6 0 1.837124 -0.332342 0.394016 5 1 0 1.879444 -1.078173 1.190419 6 6 0 0.505087 -0.195094 -0.302254 7 1 0 0.526702 0.674975 -0.971925 8 1 0 0.324196 -1.075463 -0.938488 9 6 0 -0.668026 -0.039712 0.691027 10 1 0 -0.466708 0.848675 1.310363 11 1 0 -0.686040 -0.892640 1.383801 12 6 0 -2.021882 0.083520 0.025161 13 1 0 -2.343688 1.108000 -0.170718 14 6 0 -2.884565 -0.916683 -0.179467 15 1 0 -3.882060 -0.746245 -0.568991 16 1 0 -2.635894 -1.948824 0.057147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087930 0.000000 3 H 1.085693 1.845376 0.000000 4 C 1.344905 2.131123 2.127817 0.000000 5 H 2.101865 3.085941 2.444457 1.091930 0.000000 6 C 2.538633 2.814189 3.526182 1.509288 2.212862 7 H 2.663728 2.490833 3.745132 2.144223 3.095024 8 H 3.180052 3.456101 4.107488 2.148662 2.636484 9 C 3.675673 4.039936 4.543796 2.539612 2.795961 10 H 3.634295 3.952561 4.422322 2.746295 3.038349 11 H 4.045935 4.642843 4.747323 2.767664 2.579443 12 C 4.970369 5.130915 5.925704 3.898837 4.234112 13 H 5.338145 5.316081 6.325752 4.457881 4.946402 14 C 5.975386 6.209170 6.902676 4.792148 4.959682 15 H 6.948908 7.091948 7.909154 5.814445 6.033293 16 H 6.045627 6.428975 6.889901 4.768059 4.736098 6 7 8 9 10 6 C 0.000000 7 H 1.098157 0.000000 8 H 1.101166 1.762431 0.000000 9 C 1.544975 2.168771 2.170854 0.000000 10 H 2.152759 2.495170 3.063522 1.101516 0.000000 11 H 2.179021 3.078572 2.539100 1.098975 1.756610 12 C 2.563280 2.799872 2.788539 1.513767 2.157724 13 H 3.135423 3.011409 3.531939 2.206284 2.404974 14 C 3.467781 3.846831 3.301132 2.537692 3.343966 15 H 4.429670 4.649667 4.235269 3.523755 4.211932 16 H 3.615315 4.236192 3.242866 2.814075 3.755252 11 12 13 14 15 11 H 0.000000 12 C 2.140857 0.000000 13 H 3.027687 1.091552 0.000000 14 C 2.697758 1.336600 2.095702 0.000000 15 H 3.748250 2.121741 2.442014 1.084332 0.000000 16 H 2.584080 2.123312 3.079201 1.087721 1.841514 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.030807 0.208609 -0.061568 2 1 0 3.107073 1.206572 -0.488001 3 1 0 3.956120 -0.231177 0.297754 4 6 0 1.858610 -0.446609 0.012016 5 1 0 1.839408 -1.443361 0.457468 6 6 0 0.525871 0.085869 -0.455127 7 1 0 0.630156 1.140609 -0.742523 8 1 0 0.204232 -0.454600 -1.359012 9 6 0 -0.571740 -0.037778 0.625109 10 1 0 -0.229582 0.514510 1.514627 11 1 0 -0.669206 -1.086166 0.939957 12 6 0 -1.926553 0.472284 0.182607 13 1 0 -2.121308 1.519461 0.421307 14 6 0 -2.919828 -0.275878 -0.307453 15 1 0 -3.903200 0.133586 -0.510167 16 1 0 -2.796694 -1.338416 -0.504908 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3324881 1.3339114 1.3267650 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0303174920 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4908250. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556881453 A.U. after 14 cycles Convg = 0.7007D-08 -V/T = 2.0061 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 -0.006388786 -0.003703094 0.001302147 2 1 -0.000523560 -0.000100666 0.000174439 3 1 0.000182610 -0.000284126 0.000037842 4 6 0.006243619 0.004807097 -0.000772212 5 1 -0.000048977 -0.000705927 -0.000674721 6 6 0.004396819 0.000632534 -0.002806098 7 1 0.000371385 -0.000522940 -0.001166469 8 1 -0.001035819 -0.000028582 0.000987060 9 6 -0.001489911 -0.001978888 0.001640233 10 1 -0.002515098 -0.001089909 -0.001312743 11 1 0.001843041 -0.001492426 -0.001333361 12 6 -0.002582288 0.007801112 0.011378803 13 1 0.000585745 -0.000897380 -0.005126075 14 6 0.000749075 -0.002430971 -0.000112948 15 1 -0.000036828 0.000252331 -0.002926074 16 1 0.000248975 -0.000258166 0.000710176 ------------------------------------------------------------------- Cartesian Forces: Max 0.011378803 RMS 0.002948733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008018597 RMS 0.001672484 Search for a local minimum. Step number 28 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 12 28 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.52219. Iteration 1 RMS(Cart)= 0.13589789 RMS(Int)= 0.11788781 Iteration 2 RMS(Cart)= 0.09899309 RMS(Int)= 0.05811436 Iteration 3 RMS(Cart)= 0.09409218 RMS(Int)= 0.00439032 Iteration 4 RMS(Cart)= 0.00603621 RMS(Int)= 0.00006405 Iteration 5 RMS(Cart)= 0.00001595 RMS(Int)= 0.00006223 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05589 -0.00020 -0.00021 0.00000 -0.00021 2.05568 R2 2.05166 0.00021 -0.00026 0.00000 -0.00026 2.05141 R3 2.54150 -0.00802 -0.00672 0.00000 -0.00672 2.53478 R4 2.06345 -0.00001 -0.00009 0.00000 -0.00009 2.06336 R5 2.85214 -0.00044 -0.00319 0.00000 -0.00319 2.84896 R6 2.07522 0.00030 -0.00001 0.00000 -0.00001 2.07520 R7 2.08090 -0.00038 0.00010 0.00000 0.00010 2.08101 R8 2.91958 0.00430 0.00274 0.00000 0.00274 2.92232 R9 2.08156 -0.00208 -0.00105 0.00000 -0.00105 2.08052 R10 2.07676 0.00029 -0.00074 0.00000 -0.00074 2.07602 R11 2.86060 -0.00043 0.00020 0.00000 0.00020 2.86081 R12 2.06273 -0.00009 -0.00016 0.00000 -0.00016 2.06258 R13 2.52581 0.00155 -0.00029 0.00000 -0.00029 2.52552 R14 2.04909 0.00113 -0.00091 0.00000 -0.00091 2.04818 R15 2.05550 0.00045 0.00092 0.00000 0.00092 2.05641 A1 2.02813 0.00043 0.00040 0.00000 0.00040 2.02853 A2 2.12874 -0.00056 0.00005 0.00000 0.00005 2.12879 A3 2.12631 0.00013 -0.00046 0.00000 -0.00046 2.12584 A4 2.07415 0.00067 -0.00080 0.00000 -0.00080 2.07335 A5 2.19053 -0.00067 0.00102 0.00000 0.00102 2.19155 A6 2.01838 0.00001 -0.00031 0.00000 -0.00031 2.01807 A7 1.91346 -0.00035 0.00120 0.00000 0.00120 1.91466 A8 1.91646 0.00040 -0.00072 0.00000 -0.00072 1.91574 A9 1.96350 0.00058 -0.00081 0.00000 -0.00081 1.96270 A10 1.85910 -0.00001 0.00186 0.00000 0.00186 1.86096 A11 1.90426 0.00068 -0.00292 0.00000 -0.00292 1.90134 A12 1.90407 -0.00133 0.00152 0.00000 0.00152 1.90558 A13 1.87950 0.00177 -0.00272 0.00000 -0.00271 1.87679 A14 1.91736 -0.00156 0.00117 0.00000 0.00116 1.91852 A15 1.98721 -0.00110 -0.00962 0.00000 -0.00961 1.97760 A16 1.84887 0.00051 0.00385 0.00000 0.00386 1.85273 A17 1.92317 -0.00153 0.00217 0.00000 0.00221 1.92538 A18 1.90266 0.00199 0.00588 0.00000 0.00588 1.90855 A19 2.00315 0.00349 0.00131 0.00000 0.00159 2.00475 A20 2.19404 -0.00288 -0.00701 0.00000 -0.00673 2.18731 A21 2.07668 -0.00015 0.00980 0.00000 0.01007 2.08675 A22 2.13071 -0.00025 0.00458 0.00000 0.00458 2.13530 A23 2.12848 -0.00024 -0.00523 0.00000 -0.00522 2.12326 A24 2.02373 0.00053 0.00050 0.00000 0.00050 2.02423 D1 -3.13305 -0.00001 -0.00412 0.00000 -0.00412 -3.13717 D2 -0.00955 0.00035 -0.00935 0.00000 -0.00935 -0.01890 D3 0.01341 0.00002 -0.00252 0.00000 -0.00251 0.01090 D4 3.13691 0.00038 -0.00775 0.00000 -0.00775 3.12916 D5 -0.13074 0.00055 0.13558 0.00000 0.13558 0.00483 D6 1.90606 0.00056 0.13811 0.00000 0.13811 2.04418 D7 -2.25299 -0.00046 0.13899 0.00000 0.13899 -2.11400 D8 2.99327 0.00091 0.13048 0.00000 0.13048 3.12375 D9 -1.25311 0.00092 0.13302 0.00000 0.13302 -1.12009 D10 0.87102 -0.00011 0.13390 0.00000 0.13390 1.00491 D11 1.01607 0.00082 0.01517 0.00000 0.01518 1.03125 D12 -0.98983 0.00006 0.01150 0.00000 0.01149 -0.97833 D13 -3.12928 -0.00057 0.00979 0.00000 0.00978 -3.11950 D14 -1.11141 0.00039 0.01622 0.00000 0.01623 -1.09517 D15 -3.11730 -0.00037 0.01255 0.00000 0.01255 -3.10476 D16 1.02643 -0.00099 0.01084 0.00000 0.01083 1.03726 D17 -3.13596 0.00077 0.01478 0.00000 0.01479 -3.12117 D18 1.14133 0.00001 0.01111 0.00000 0.01110 1.15244 D19 -0.99812 -0.00061 0.00940 0.00000 0.00939 -0.98873 D20 -1.61102 0.00204 0.61843 0.00000 0.61847 -0.99255 D21 1.67915 -0.00165 0.57127 0.00000 0.57124 2.25039 D22 0.50264 0.00245 0.60990 0.00000 0.60995 1.11259 D23 -2.49037 -0.00125 0.56274 0.00000 0.56271 -1.92766 D24 2.52467 0.00335 0.61927 0.00000 0.61929 -3.13923 D25 -0.46834 -0.00035 0.57211 0.00000 0.57205 0.10371 D26 3.02786 0.00438 0.02530 0.00000 0.02524 3.05310 D27 -0.08801 0.00252 0.03120 0.00000 0.03113 -0.05688 D28 0.04054 0.00027 -0.02337 0.00000 -0.02330 0.01723 D29 -3.07534 -0.00158 -0.01747 0.00000 -0.01741 -3.09275 Item Value Threshold Converged? Maximum Force 0.008019 0.000450 NO RMS Force 0.001672 0.000300 NO Maximum Displacement 1.242391 0.001800 NO RMS Displacement 0.315419 0.001200 NO Predicted change in Energy=-1.495439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.910710 0.504406 0.273989 2 1 0 2.872696 1.421627 -0.309632 3 1 0 3.830639 0.321303 0.820468 4 6 0 1.882804 -0.356523 0.311711 5 1 0 1.975274 -1.259754 0.918199 6 6 0 0.565077 -0.180599 -0.399283 7 1 0 0.571143 0.762247 -0.962254 8 1 0 0.429304 -0.987049 -1.136774 9 6 0 -0.635757 -0.175659 0.575090 10 1 0 -0.483166 0.651636 1.285314 11 1 0 -0.635643 -1.096609 1.174032 12 6 0 -1.971907 -0.030550 -0.121658 13 1 0 -2.069256 0.858796 -0.746872 14 6 0 -3.029899 -0.826033 0.062610 15 1 0 -3.989778 -0.631068 -0.401445 16 1 0 -2.983558 -1.696070 0.714592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087820 0.000000 3 H 1.085557 1.845398 0.000000 4 C 1.341348 2.127856 2.124228 0.000000 5 H 2.098168 3.082651 2.439605 1.091881 0.000000 6 C 2.534665 2.810742 3.521873 1.507602 2.211106 7 H 2.658638 2.481500 3.741236 2.143615 3.097770 8 H 3.220570 3.529312 4.136624 2.146703 2.585982 9 C 3.623614 3.955161 4.500652 2.538745 2.847888 10 H 3.544411 3.794542 4.351334 2.749927 3.135620 11 H 3.993739 4.566313 4.699272 2.762951 2.628489 12 C 4.927744 5.061060 5.889052 3.892667 4.262919 13 H 5.095862 4.993079 6.128149 4.268064 4.859932 14 C 6.091436 6.327019 6.996978 4.941370 5.096264 15 H 7.025828 7.163486 7.972390 5.922093 6.141543 16 H 6.307030 6.713030 7.107340 5.063415 4.982152 6 7 8 9 10 6 C 0.000000 7 H 1.098150 0.000000 8 H 1.101221 1.763693 0.000000 9 C 1.546424 2.167879 2.173290 0.000000 10 H 2.151580 2.485028 3.063397 1.100963 0.000000 11 H 2.180853 3.078213 2.546751 1.098581 1.758406 12 C 2.556536 2.793247 2.776898 1.513873 2.159004 13 H 2.853221 2.650927 3.130809 2.207397 2.586190 14 C 3.681546 4.066999 3.664769 2.533286 3.188159 15 H 4.577076 4.801857 4.493965 3.522851 4.097171 16 H 4.016239 4.635842 3.946884 2.800585 3.476982 11 12 13 14 15 11 H 0.000000 12 C 2.144970 0.000000 13 H 3.093336 1.091470 0.000000 14 C 2.653476 1.336449 2.101606 0.000000 15 H 3.734847 2.123843 2.455081 1.083848 0.000000 16 H 2.466403 2.120544 3.082072 1.088206 1.841805 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.027761 -0.161564 -0.196658 2 1 0 3.099072 -1.234700 -0.359898 3 1 0 3.931867 0.412024 -0.375606 4 6 0 1.889913 0.420946 0.209790 5 1 0 1.875303 1.503242 0.353408 6 6 0 0.585220 -0.288809 0.468419 7 1 0 0.704544 -1.363790 0.278390 8 1 0 0.308862 -0.185168 1.529349 9 6 0 -0.565785 0.251720 -0.411607 10 1 0 -0.270835 0.115904 -1.463594 11 1 0 -0.674548 1.334624 -0.262041 12 6 0 -1.892559 -0.427151 -0.145869 13 1 0 -1.885443 -1.511854 -0.267007 14 6 0 -3.045426 0.200804 0.104461 15 1 0 -3.984310 -0.330508 0.209019 16 1 0 -3.099257 1.284556 0.186766 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9021971 1.3108097 1.2860845 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.6486964514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4908255. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559085099 A.U. after 14 cycles Convg = 0.2941D-08 -V/T = 2.0061 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 -0.002933161 -0.002102241 -0.000368410 2 1 -0.000412326 -0.000058723 0.000038680 3 1 0.000315405 -0.000091276 0.000062653 4 6 0.003215104 0.002497283 0.000943898 5 1 -0.000278851 -0.000352471 -0.000532181 6 6 0.002604936 0.000447785 -0.002073994 7 1 0.000558282 0.000055040 -0.000997898 8 1 -0.000787922 -0.000049958 0.000903530 9 6 -0.003120770 -0.003776517 -0.000781144 10 1 -0.001946295 0.000590463 -0.000593388 11 1 0.000453771 -0.000555284 -0.000089376 12 6 0.002674890 0.006990249 0.006924552 13 1 -0.000248535 -0.001226847 -0.002278832 14 6 0.000181203 -0.002101586 0.001471999 15 1 -0.000594273 -0.000152702 -0.002234920 16 1 0.000318541 -0.000113215 -0.000395168 ------------------------------------------------------------------- Cartesian Forces: Max 0.006990249 RMS 0.002031221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003761294 RMS 0.001076019 Search for a local minimum. Step number 29 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00057 0.00114 0.00224 0.01580 0.01686 Eigenvalues --- 0.02530 0.03151 0.03200 0.03413 0.03946 Eigenvalues --- 0.04033 0.05214 0.05386 0.09191 0.09339 Eigenvalues --- 0.11167 0.13288 0.13855 0.15961 0.15990 Eigenvalues --- 0.16001 0.16147 0.16239 0.19515 0.21674 Eigenvalues --- 0.21810 0.23909 0.27394 0.28303 0.31453 Eigenvalues --- 0.35031 0.35325 0.35565 0.35666 0.36375 Eigenvalues --- 0.36672 0.36843 0.37054 0.37207 0.39390 Eigenvalues --- 0.56319 0.70520 RFO step: Lambda=-1.29946890D-03 EMin= 5.69717554D-04 Quartic linear search produced a step of 0.01691. Iteration 1 RMS(Cart)= 0.09183791 RMS(Int)= 0.00362459 Iteration 2 RMS(Cart)= 0.00570534 RMS(Int)= 0.00063718 Iteration 3 RMS(Cart)= 0.00001327 RMS(Int)= 0.00063709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05568 -0.00006 0.00000 -0.00112 -0.00112 2.05457 R2 2.05141 0.00031 0.00000 0.00019 0.00020 2.05160 R3 2.53478 -0.00376 0.00010 -0.00532 -0.00522 2.52956 R4 2.06336 -0.00003 0.00000 -0.00120 -0.00120 2.06216 R5 2.84896 0.00000 0.00005 0.00147 0.00152 2.85048 R6 2.07520 0.00056 0.00000 0.00040 0.00040 2.07560 R7 2.08101 -0.00047 0.00000 -0.00118 -0.00118 2.07982 R8 2.92232 0.00304 -0.00004 0.01097 0.01093 2.93325 R9 2.08052 -0.00021 0.00002 -0.00218 -0.00216 2.07836 R10 2.07602 0.00042 0.00001 0.00185 0.00187 2.07788 R11 2.86081 -0.00334 0.00000 -0.00630 -0.00630 2.85450 R12 2.06258 0.00033 0.00000 -0.00074 -0.00074 2.06184 R13 2.52552 0.00132 0.00000 0.00900 0.00900 2.53452 R14 2.04818 0.00146 0.00001 0.00289 0.00290 2.05108 R15 2.05641 -0.00013 -0.00001 -0.00208 -0.00210 2.05431 A1 2.02853 0.00025 -0.00001 0.00202 0.00201 2.03054 A2 2.12879 -0.00054 0.00000 -0.00525 -0.00525 2.12354 A3 2.12584 0.00029 0.00001 0.00325 0.00326 2.12910 A4 2.07335 0.00095 0.00001 0.00605 0.00597 2.07932 A5 2.19155 -0.00088 -0.00002 -0.00471 -0.00483 2.18673 A6 2.01807 -0.00006 0.00000 -0.00084 -0.00093 2.01714 A7 1.91466 -0.00055 -0.00002 -0.00053 -0.00076 1.91391 A8 1.91574 0.00032 0.00001 -0.00429 -0.00426 1.91148 A9 1.96270 0.00062 0.00001 0.01008 0.00999 1.97269 A10 1.86096 0.00007 -0.00003 -0.00275 -0.00270 1.85826 A11 1.90134 0.00077 0.00005 0.01601 0.01599 1.91734 A12 1.90558 -0.00126 -0.00002 -0.01914 -0.01910 1.88648 A13 1.87679 0.00162 0.00004 0.01652 0.01658 1.89337 A14 1.91852 -0.00066 -0.00002 -0.00451 -0.00453 1.91400 A15 1.97760 -0.00039 0.00015 0.00240 0.00255 1.98015 A16 1.85273 0.00026 -0.00006 0.00175 0.00165 1.85438 A17 1.92538 -0.00170 -0.00003 -0.01364 -0.01370 1.91168 A18 1.90855 0.00091 -0.00009 -0.00240 -0.00251 1.90604 A19 2.00475 0.00156 -0.00002 0.01523 0.01237 2.01712 A20 2.18731 -0.00077 0.00011 0.00192 -0.00079 2.18652 A21 2.08675 -0.00059 -0.00015 -0.00492 -0.00787 2.07888 A22 2.13530 -0.00070 -0.00007 -0.00713 -0.00805 2.12725 A23 2.12326 0.00017 0.00008 0.00528 0.00451 2.12777 A24 2.02423 0.00058 -0.00001 0.00386 0.00300 2.02723 D1 -3.13717 0.00000 0.00006 -0.00080 -0.00076 -3.13793 D2 -0.01890 0.00027 0.00014 0.02652 0.02669 0.00779 D3 0.01090 -0.00004 0.00004 -0.00499 -0.00498 0.00591 D4 3.12916 0.00024 0.00012 0.02233 0.02248 -3.13155 D5 0.00483 0.00036 -0.00210 -0.09151 -0.09360 -0.08876 D6 2.04418 0.00031 -0.00214 -0.09766 -0.09977 1.94441 D7 -2.11400 -0.00065 -0.00215 -0.11830 -0.12043 -2.23444 D8 3.12375 0.00064 -0.00202 -0.06488 -0.06693 3.05683 D9 -1.12009 0.00059 -0.00206 -0.07102 -0.07310 -1.19319 D10 1.00491 -0.00037 -0.00207 -0.09167 -0.09376 0.91115 D11 1.03125 0.00074 -0.00023 -0.00725 -0.00743 1.02382 D12 -0.97833 -0.00011 -0.00018 -0.01604 -0.01616 -0.99449 D13 -3.11950 -0.00053 -0.00015 -0.01126 -0.01134 -3.13084 D14 -1.09517 0.00049 -0.00025 -0.02443 -0.02478 -1.11995 D15 -3.10476 -0.00036 -0.00019 -0.03323 -0.03350 -3.13826 D16 1.03726 -0.00077 -0.00017 -0.02845 -0.02869 1.00858 D17 -3.12117 0.00068 -0.00023 -0.01946 -0.01968 -3.14085 D18 1.15244 -0.00017 -0.00017 -0.02826 -0.02841 1.12403 D19 -0.98873 -0.00058 -0.00015 -0.02348 -0.02359 -1.01232 D20 -0.99255 0.00064 -0.00957 0.02395 0.01468 -0.97787 D21 2.25039 -0.00162 -0.00884 -0.11720 -0.12631 2.12408 D22 1.11259 0.00122 -0.00944 0.03703 0.02785 1.14044 D23 -1.92766 -0.00103 -0.00871 -0.10412 -0.11315 -2.04081 D24 -3.13923 0.00109 -0.00958 0.02989 0.02061 -3.11861 D25 0.10371 -0.00117 -0.00886 -0.11125 -0.12038 -0.01667 D26 3.05310 0.00269 -0.00039 0.12809 0.12722 -3.10286 D27 -0.05688 0.00083 -0.00048 0.04831 0.04738 -0.00950 D28 0.01723 0.00023 0.00036 -0.02025 -0.01944 -0.00221 D29 -3.09275 -0.00163 0.00027 -0.10003 -0.09928 3.09116 Item Value Threshold Converged? Maximum Force 0.003761 0.000450 NO RMS Force 0.001076 0.000300 NO Maximum Displacement 0.266785 0.001800 NO RMS Displacement 0.091989 0.001200 NO Predicted change in Energy=-7.455915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.939946 0.466264 0.201085 2 1 0 2.917008 1.336078 -0.450809 3 1 0 3.874021 0.278971 0.721744 4 6 0 1.873683 -0.329328 0.349172 5 1 0 1.941362 -1.189648 1.017070 6 6 0 0.547046 -0.146767 -0.345090 7 1 0 0.556937 0.788527 -0.920875 8 1 0 0.397651 -0.959299 -1.072263 9 6 0 -0.656619 -0.149808 0.634976 10 1 0 -0.514233 0.660778 1.364549 11 1 0 -0.661538 -1.085770 1.212039 12 6 0 -1.991548 0.017624 -0.051794 13 1 0 -2.092276 0.907586 -0.674911 14 6 0 -3.012012 -0.850041 0.016473 15 1 0 -3.936817 -0.691450 -0.529092 16 1 0 -2.943927 -1.773617 0.585814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087230 0.000000 3 H 1.085661 1.846139 0.000000 4 C 1.338586 2.121809 2.123721 0.000000 5 H 2.098820 3.079910 2.445247 1.091246 0.000000 6 C 2.529839 2.797629 3.519681 1.508408 2.210701 7 H 2.653560 2.467937 3.736428 2.143931 3.096036 8 H 3.180709 3.464408 4.103282 2.143832 2.607952 9 C 3.674655 4.019652 4.551712 2.552713 2.824317 10 H 3.650046 3.940174 4.451489 2.777309 3.094312 11 H 4.049879 4.629946 4.761744 2.782820 2.612258 12 C 4.958312 5.098182 5.922126 3.901431 4.250619 13 H 5.126928 5.032569 6.159749 4.278730 4.850920 14 C 6.098569 6.336462 7.013525 4.924616 5.064824 15 H 7.011657 7.147862 7.969662 5.887648 6.098509 16 H 6.307539 6.715307 7.121518 5.035011 4.938932 6 7 8 9 10 6 C 0.000000 7 H 1.098362 0.000000 8 H 1.100594 1.761587 0.000000 9 C 1.552208 2.184918 2.163661 0.000000 10 H 2.168250 2.527230 3.065002 1.099818 0.000000 11 H 2.183358 3.089821 2.521093 1.099568 1.759372 12 C 2.560763 2.800780 2.775610 1.510537 2.145259 13 H 2.861199 2.663269 3.137337 2.212464 2.590469 14 C 3.645849 4.037440 3.580933 2.533919 3.215397 15 H 4.520571 4.747384 4.376573 3.522518 4.138657 16 H 3.962337 4.592466 3.818177 2.805521 3.526488 11 12 13 14 15 11 H 0.000000 12 C 2.140953 0.000000 13 H 3.095329 1.091079 0.000000 14 C 2.647579 1.341212 2.100757 0.000000 15 H 3.730212 2.124776 2.445509 1.085384 0.000000 16 H 2.464669 2.126526 3.082789 1.087095 1.843890 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.048985 0.176199 0.113083 2 1 0 3.126815 1.257358 0.197381 3 1 0 3.964265 -0.386325 0.269576 4 6 0 1.887051 -0.424763 -0.170761 5 1 0 1.855359 -1.513209 -0.242167 6 6 0 0.576889 0.282133 -0.413800 7 1 0 0.698930 1.358731 -0.233676 8 1 0 0.290767 0.173082 -1.470943 9 6 0 -0.582042 -0.270308 0.458575 10 1 0 -0.303049 -0.163713 1.517064 11 1 0 -0.699214 -1.348664 0.278382 12 6 0 -1.902285 0.421060 0.212220 13 1 0 -1.897644 1.504577 0.340372 14 6 0 -3.031675 -0.184326 -0.183806 15 1 0 -3.942641 0.372617 -0.378774 16 1 0 -3.075125 -1.254427 -0.370277 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8841024 1.3077655 1.2828801 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.4940758934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4908255. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559372444 A.U. after 14 cycles Convg = 0.3904D-08 -V/T = 2.0061 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 -0.001041994 -0.000150694 0.000406436 2 1 0.000119885 0.000343141 -0.000189197 3 1 0.000148384 -0.000043863 0.000057094 4 6 0.000221597 0.000443348 0.000167991 5 1 -0.000015435 -0.000513531 -0.000112167 6 6 -0.000348876 -0.000413607 -0.000573582 7 1 -0.000354023 0.000171475 -0.000094923 8 1 -0.000328123 -0.000360774 -0.000065599 9 6 -0.002543757 -0.000457369 0.002161075 10 1 0.000747766 0.000875792 -0.000002770 11 1 0.000769428 0.000152575 -0.000408984 12 6 0.000187681 -0.003421311 -0.001933142 13 1 -0.000587507 0.001136619 0.000970330 14 6 0.003945083 0.001032728 -0.002622441 15 1 -0.000805678 0.000798391 0.000714205 16 1 -0.000114430 0.000407080 0.001525675 ------------------------------------------------------------------- Cartesian Forces: Max 0.003945083 RMS 0.001139924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003769887 RMS 0.000786937 Search for a local minimum. Step number 30 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 29 30 DE= -2.87D-04 DEPred=-7.46D-04 R= 3.85D-01 Trust test= 3.85D-01 RLast= 3.65D-01 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00061 0.00153 0.00224 0.01559 0.01689 Eigenvalues --- 0.02963 0.03152 0.03201 0.03791 0.03853 Eigenvalues --- 0.03989 0.05145 0.05379 0.09424 0.09519 Eigenvalues --- 0.11619 0.13220 0.13820 0.15949 0.15998 Eigenvalues --- 0.16001 0.16154 0.16270 0.19341 0.21737 Eigenvalues --- 0.21884 0.23665 0.27132 0.27625 0.31464 Eigenvalues --- 0.35058 0.35331 0.35587 0.35657 0.36377 Eigenvalues --- 0.36678 0.36844 0.37068 0.37199 0.39015 Eigenvalues --- 0.56569 0.70562 RFO step: Lambda=-6.60153853D-04 EMin= 6.14100797D-04 Quartic linear search produced a step of -0.35846. Iteration 1 RMS(Cart)= 0.10324842 RMS(Int)= 0.00538034 Iteration 2 RMS(Cart)= 0.00940713 RMS(Int)= 0.00025319 Iteration 3 RMS(Cart)= 0.00006279 RMS(Int)= 0.00025017 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05457 0.00038 0.00040 0.00068 0.00108 2.05564 R2 2.05160 0.00016 -0.00007 0.00037 0.00030 2.05190 R3 2.52956 -0.00056 0.00187 -0.00447 -0.00260 2.52696 R4 2.06216 0.00034 0.00043 0.00092 0.00135 2.06351 R5 2.85048 -0.00036 -0.00055 -0.00226 -0.00281 2.84767 R6 2.07560 0.00019 -0.00014 0.00125 0.00111 2.07671 R7 2.07982 0.00035 0.00042 -0.00143 -0.00100 2.07882 R8 2.93325 -0.00099 -0.00392 0.00927 0.00535 2.93860 R9 2.07836 0.00074 0.00078 0.00240 0.00318 2.08153 R10 2.07788 -0.00035 -0.00067 -0.00327 -0.00394 2.07395 R11 2.85450 -0.00171 0.00226 -0.02412 -0.02186 2.83264 R12 2.06184 0.00043 0.00026 0.00182 0.00208 2.06393 R13 2.53452 -0.00377 -0.00323 -0.00207 -0.00529 2.52923 R14 2.05108 0.00044 -0.00104 0.00008 -0.00096 2.05012 R15 2.05431 0.00045 0.00075 0.00260 0.00335 2.05766 A1 2.03054 -0.00009 -0.00072 -0.00005 -0.00078 2.02976 A2 2.12354 0.00019 0.00188 0.00275 0.00463 2.12817 A3 2.12910 -0.00010 -0.00117 -0.00270 -0.00387 2.12523 A4 2.07932 0.00027 -0.00214 -0.00254 -0.00471 2.07461 A5 2.18673 -0.00021 0.00173 0.00330 0.00500 2.19173 A6 2.01714 -0.00007 0.00033 -0.00071 -0.00041 2.01673 A7 1.91391 0.00057 0.00027 0.00185 0.00200 1.91590 A8 1.91148 0.00043 0.00153 0.00582 0.00738 1.91886 A9 1.97269 -0.00097 -0.00358 -0.00893 -0.01254 1.96015 A10 1.85826 -0.00005 0.00097 0.00164 0.00262 1.86088 A11 1.91734 -0.00023 -0.00573 -0.00708 -0.01286 1.90448 A12 1.88648 0.00031 0.00685 0.00745 0.01434 1.90082 A13 1.89337 0.00020 -0.00594 -0.01506 -0.02127 1.87210 A14 1.91400 0.00002 0.00162 0.01192 0.01369 1.92769 A15 1.98015 -0.00244 -0.00091 -0.01863 -0.01975 1.96040 A16 1.85438 -0.00002 -0.00059 0.01822 0.01772 1.87210 A17 1.91168 0.00100 0.00491 -0.00635 -0.00199 1.90968 A18 1.90604 0.00137 0.00090 0.01212 0.01309 1.91914 A19 2.01712 0.00026 -0.00443 -0.00855 -0.01197 2.00515 A20 2.18652 -0.00050 0.00028 -0.01928 -0.01799 2.16853 A21 2.07888 0.00027 0.00282 0.02601 0.02982 2.10871 A22 2.12725 0.00013 0.00289 0.01221 0.01477 2.14202 A23 2.12777 -0.00043 -0.00162 -0.01430 -0.01624 2.11153 A24 2.02723 0.00038 -0.00108 0.00364 0.00224 2.02947 D1 -3.13793 0.00005 0.00027 -0.00407 -0.00380 3.14145 D2 0.00779 -0.00003 -0.00957 -0.01599 -0.02555 -0.01776 D3 0.00591 0.00006 0.00179 -0.00018 0.00160 0.00751 D4 -3.13155 -0.00001 -0.00806 -0.01210 -0.02015 3.13148 D5 -0.08876 -0.00001 0.03355 0.17279 0.20633 0.11756 D6 1.94441 0.00049 0.03576 0.17918 0.21495 2.15936 D7 -2.23444 0.00055 0.04317 0.18684 0.23001 -2.00442 D8 3.05683 -0.00009 0.02399 0.16125 0.18522 -3.04114 D9 -1.19319 0.00042 0.02620 0.16764 0.19385 -0.99934 D10 0.91115 0.00047 0.03361 0.17530 0.20891 1.12006 D11 1.02382 -0.00001 0.00266 -0.00938 -0.00685 1.01697 D12 -0.99449 -0.00011 0.00579 -0.02919 -0.02334 -1.01784 D13 -3.13084 -0.00020 0.00407 -0.04070 -0.03645 3.11590 D14 -1.11995 0.00011 0.00888 -0.00025 0.00842 -1.11153 D15 -3.13826 0.00001 0.01201 -0.02007 -0.00808 3.13685 D16 1.00858 -0.00008 0.01028 -0.03158 -0.02118 0.98739 D17 -3.14085 0.00013 0.00706 -0.00257 0.00432 -3.13653 D18 1.12403 0.00002 0.01018 -0.02238 -0.01218 1.11185 D19 -1.01232 -0.00007 0.00846 -0.03389 -0.02528 -1.03760 D20 -0.97787 -0.00058 -0.00526 -0.13286 -0.13829 -1.11616 D21 2.12408 0.00029 0.04528 -0.18692 -0.14156 1.98251 D22 1.14044 -0.00125 -0.00998 -0.16947 -0.17957 0.96087 D23 -2.04081 -0.00038 0.04056 -0.22353 -0.18284 -2.22364 D24 -3.11861 0.00007 -0.00739 -0.14432 -0.15179 3.01278 D25 -0.01667 0.00094 0.04315 -0.19838 -0.15506 -0.17173 D26 -3.10286 -0.00154 -0.04561 0.01681 -0.02860 -3.13146 D27 -0.00950 0.00082 -0.01698 0.05687 0.04008 0.03058 D28 -0.00221 -0.00064 0.00697 -0.03977 -0.03300 -0.03521 D29 3.09116 0.00172 0.03559 0.00029 0.03568 3.12684 Item Value Threshold Converged? Maximum Force 0.003770 0.000450 NO RMS Force 0.000787 0.000300 NO Maximum Displacement 0.262385 0.001800 NO RMS Displacement 0.108912 0.001200 NO Predicted change in Energy=-5.856438D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.866141 0.499907 0.253144 2 1 0 2.789044 1.426201 -0.311961 3 1 0 3.803754 0.330786 0.773996 4 6 0 1.866014 -0.386577 0.298083 5 1 0 1.997450 -1.300503 0.881042 6 6 0 0.528582 -0.234509 -0.379387 7 1 0 0.534969 0.659646 -1.018238 8 1 0 0.343710 -1.093144 -1.041740 9 6 0 -0.640343 -0.123684 0.640161 10 1 0 -0.431001 0.744948 1.284334 11 1 0 -0.669904 -1.009531 1.287367 12 6 0 -1.966809 0.062981 -0.032560 13 1 0 -2.068727 0.991837 -0.597982 14 6 0 -2.956790 -0.837413 -0.008686 15 1 0 -3.904693 -0.680441 -0.512464 16 1 0 -2.852714 -1.770404 0.542977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087799 0.000000 3 H 1.085821 1.846313 0.000000 4 C 1.337209 2.123747 2.120363 0.000000 5 H 2.095318 3.079739 2.436246 1.091961 0.000000 6 C 2.530542 2.805743 3.518039 1.506922 2.209660 7 H 2.660130 2.483402 3.742352 2.144519 3.096498 8 H 3.252259 3.585991 4.158890 2.147503 2.544591 9 C 3.582468 3.881928 4.469278 2.543217 2.898426 10 H 3.463314 3.657998 4.285455 2.743960 3.200608 11 H 3.981411 4.522716 4.698256 2.792424 2.713768 12 C 4.861063 4.955256 5.832807 3.873236 4.290583 13 H 5.031832 4.885532 6.066741 4.264404 4.896543 14 C 5.980259 6.183084 6.905232 4.853534 5.054756 15 H 6.915458 7.020274 7.880209 5.834758 6.096033 16 H 6.159839 6.540538 6.984048 4.923550 4.884587 6 7 8 9 10 6 C 0.000000 7 H 1.098947 0.000000 8 H 1.100065 1.763350 0.000000 9 C 1.555038 2.178360 2.176466 0.000000 10 H 2.155946 2.498442 3.064209 1.101501 0.000000 11 H 2.194332 3.090903 2.541484 1.097486 1.770673 12 C 2.536880 2.754353 2.773728 1.498970 2.134946 13 H 2.880577 2.658233 3.219304 2.194919 2.507232 14 C 3.556505 3.931000 3.467838 2.509251 3.248904 15 H 4.457632 4.665001 4.301091 3.506352 4.162542 16 H 3.826603 4.451846 3.631410 2.759660 3.569496 11 12 13 14 15 11 H 0.000000 12 C 2.138797 0.000000 13 H 3.084918 1.092182 0.000000 14 C 2.634241 1.338410 2.117093 0.000000 15 H 3.716390 2.130347 2.484873 1.084875 0.000000 16 H 2.428519 2.115980 3.089724 1.088869 1.846249 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.982288 0.227731 -0.138924 2 1 0 -3.009613 1.314841 -0.111467 3 1 0 -3.908046 -0.270005 -0.411391 4 6 0 -1.873441 -0.459591 0.154627 5 1 0 -1.902296 -1.550306 0.111190 6 6 0 -0.543380 0.140938 0.530284 7 1 0 -0.646058 1.228958 0.645844 8 1 0 -0.217374 -0.249701 1.505610 9 6 0 0.558346 -0.157349 -0.525826 10 1 0 0.207475 0.248562 -1.487818 11 1 0 0.682504 -1.240105 -0.655052 12 6 0 1.872657 0.469521 -0.170115 13 1 0 1.869568 1.561437 -0.146169 14 6 0 2.974187 -0.220266 0.149522 15 1 0 3.911108 0.259503 0.412113 16 1 0 2.976248 -1.309089 0.139734 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6984436 1.3478092 1.3298802 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5856605064 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4908250. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559338585 A.U. after 14 cycles Convg = 0.2572D-08 -V/T = 2.0060 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 0.000806823 0.000724711 -0.000479057 2 1 -0.000148435 -0.000025580 -0.000071636 3 1 0.000178642 0.000295735 0.000096300 4 6 0.000010211 -0.001693783 0.000432258 5 1 -0.000396664 0.000020326 -0.000038676 6 6 0.001898954 0.000301283 -0.000019068 7 1 -0.000071264 -0.000077713 0.000131152 8 1 -0.000797927 -0.000081307 0.000682926 9 6 0.003027348 0.003334414 0.001405743 10 1 0.000121696 -0.001680906 0.000985656 11 1 0.001434197 -0.000398839 -0.000198024 12 6 -0.001920194 -0.001676536 -0.002829692 13 1 -0.002681535 -0.000912476 0.000173834 14 6 -0.000681565 0.001109845 0.001092826 15 1 -0.000191390 0.000322407 -0.000976294 16 1 -0.000588899 0.000438418 -0.000388248 ------------------------------------------------------------------- Cartesian Forces: Max 0.003334414 RMS 0.001165218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006594865 RMS 0.001197763 Search for a local minimum. Step number 31 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 31 30 DE= 3.39D-05 DEPred=-5.86D-04 R=-5.78D-02 Trust test=-5.78D-02 RLast= 6.50D-01 DXMaxT set to 2.12D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.51969. Iteration 1 RMS(Cart)= 0.05683550 RMS(Int)= 0.00115121 Iteration 2 RMS(Cart)= 0.00171466 RMS(Int)= 0.00004213 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00004212 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05564 0.00003 -0.00056 0.00000 -0.00056 2.05508 R2 2.05190 0.00016 -0.00016 0.00000 -0.00016 2.05175 R3 2.52696 0.00130 0.00135 0.00000 0.00135 2.52831 R4 2.06351 -0.00008 -0.00070 0.00000 -0.00070 2.06280 R5 2.84767 0.00045 0.00146 0.00000 0.00146 2.84913 R6 2.07671 -0.00014 -0.00057 0.00000 -0.00057 2.07613 R7 2.07882 -0.00021 0.00052 0.00000 0.00052 2.07934 R8 2.93860 0.00066 -0.00278 0.00000 -0.00278 2.93582 R9 2.08153 -0.00073 -0.00165 0.00000 -0.00165 2.07988 R10 2.07395 0.00017 0.00205 0.00000 0.00205 2.07599 R11 2.83264 0.00659 0.01136 0.00000 0.01136 2.84400 R12 2.06393 -0.00062 -0.00108 0.00000 -0.00108 2.06284 R13 2.52923 -0.00018 0.00275 0.00000 0.00275 2.53198 R14 2.05012 0.00067 0.00050 0.00000 0.00050 2.05062 R15 2.05766 -0.00063 -0.00174 0.00000 -0.00174 2.05592 A1 2.02976 -0.00008 0.00040 0.00000 0.00040 2.03017 A2 2.12817 -0.00042 -0.00241 0.00000 -0.00240 2.12577 A3 2.12523 0.00051 0.00201 0.00000 0.00201 2.12724 A4 2.07461 0.00089 0.00245 0.00000 0.00246 2.07707 A5 2.19173 -0.00102 -0.00260 0.00000 -0.00258 2.18914 A6 2.01673 0.00013 0.00021 0.00000 0.00023 2.01696 A7 1.91590 -0.00032 -0.00104 0.00000 -0.00099 1.91492 A8 1.91886 0.00011 -0.00384 0.00000 -0.00384 1.91501 A9 1.96015 0.00124 0.00652 0.00000 0.00653 1.96668 A10 1.86088 0.00039 -0.00136 0.00000 -0.00137 1.85951 A11 1.90448 -0.00007 0.00668 0.00000 0.00670 1.91118 A12 1.90082 -0.00139 -0.00745 0.00000 -0.00747 1.89335 A13 1.87210 0.00038 0.01105 0.00000 0.01112 1.88322 A14 1.92769 -0.00165 -0.00712 0.00000 -0.00715 1.92053 A15 1.96040 0.00077 0.01026 0.00000 0.01032 1.97072 A16 1.87210 -0.00036 -0.00921 0.00000 -0.00922 1.86287 A17 1.90968 0.00033 0.00104 0.00000 0.00118 1.91086 A18 1.91914 0.00049 -0.00680 0.00000 -0.00682 1.91231 A19 2.00515 0.00116 0.00622 0.00000 0.00622 2.01137 A20 2.16853 0.00320 0.00935 0.00000 0.00935 2.17788 A21 2.10871 -0.00434 -0.01550 0.00000 -0.01550 2.09321 A22 2.14202 -0.00110 -0.00768 0.00000 -0.00752 2.13450 A23 2.11153 0.00110 0.00844 0.00000 0.00860 2.12013 A24 2.02947 0.00000 -0.00116 0.00000 -0.00100 2.02846 D1 3.14145 0.00000 0.00198 0.00000 0.00198 -3.13975 D2 -0.01776 -0.00002 0.01328 0.00000 0.01328 -0.00449 D3 0.00751 -0.00013 -0.00083 0.00000 -0.00083 0.00669 D4 3.13148 -0.00014 0.01047 0.00000 0.01047 -3.14123 D5 0.11756 -0.00006 -0.10723 0.00000 -0.10723 0.01034 D6 2.15936 0.00029 -0.11171 0.00000 -0.11172 2.04765 D7 -2.00442 -0.00058 -0.11954 0.00000 -0.11954 -2.12396 D8 -3.04114 -0.00007 -0.09626 0.00000 -0.09625 -3.13739 D9 -0.99934 0.00028 -0.10074 0.00000 -0.10074 -1.10008 D10 1.12006 -0.00059 -0.10857 0.00000 -0.10857 1.01150 D11 1.01697 -0.00059 0.00356 0.00000 0.00359 1.02056 D12 -1.01784 0.00050 0.01213 0.00000 0.01211 -1.00573 D13 3.11590 0.00053 0.01894 0.00000 0.01889 3.13478 D14 -1.11153 -0.00095 -0.00437 0.00000 -0.00431 -1.11585 D15 3.13685 0.00014 0.00420 0.00000 0.00421 3.14106 D16 0.98739 0.00017 0.01101 0.00000 0.01099 0.99838 D17 -3.13653 -0.00061 -0.00224 0.00000 -0.00220 -3.13873 D18 1.11185 0.00048 0.00633 0.00000 0.00632 1.11817 D19 -1.03760 0.00051 0.01314 0.00000 0.01310 -1.02450 D20 -1.11616 -0.00083 0.07187 0.00000 0.07189 -1.04427 D21 1.98251 -0.00037 0.07357 0.00000 0.07357 2.05609 D22 0.96087 0.00035 0.09332 0.00000 0.09333 1.05420 D23 -2.22364 0.00081 0.09502 0.00000 0.09502 -2.12863 D24 3.01278 0.00040 0.07889 0.00000 0.07888 3.09166 D25 -0.17173 0.00086 0.08059 0.00000 0.08057 -0.09116 D26 -3.13146 0.00020 0.01486 0.00000 0.01486 -3.11661 D27 0.03058 -0.00023 -0.02083 0.00000 -0.02084 0.00974 D28 -0.03521 0.00083 0.01715 0.00000 0.01716 -0.01805 D29 3.12684 0.00040 -0.01854 0.00000 -0.01854 3.10830 Item Value Threshold Converged? Maximum Force 0.006595 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.138541 0.001800 NO RMS Displacement 0.056726 0.001200 NO Predicted change in Energy=-2.150008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.905689 0.483685 0.225947 2 1 0 2.857932 1.381902 -0.385273 3 1 0 3.841140 0.305465 0.747478 4 6 0 1.870094 -0.357628 0.324829 5 1 0 1.967205 -1.245139 0.952890 6 6 0 0.538695 -0.189439 -0.362362 7 1 0 0.547725 0.726584 -0.968858 8 1 0 0.372231 -1.024767 -1.058971 9 6 0 -0.649261 -0.137795 0.637471 10 1 0 -0.474688 0.701979 1.327168 11 1 0 -0.666923 -1.050562 1.248533 12 6 0 -1.980136 0.039401 -0.042486 13 1 0 -2.081219 0.948621 -0.638063 14 6 0 -2.986282 -0.844158 0.004793 15 1 0 -3.922506 -0.685392 -0.520379 16 1 0 -2.901014 -1.772657 0.565371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087503 0.000000 3 H 1.085738 1.846223 0.000000 4 C 1.337925 2.122742 2.122109 0.000000 5 H 2.097148 3.079841 2.440942 1.091589 0.000000 6 C 2.530190 2.801516 3.518923 1.507695 2.210211 7 H 2.654534 2.471248 3.737611 2.144249 3.097698 8 H 3.216341 3.524858 4.131114 2.145593 2.576838 9 C 3.632252 3.956751 4.513566 2.548180 2.858600 10 H 3.561921 3.808031 4.372600 2.761422 3.145504 11 H 4.020342 4.583754 4.734184 2.787444 2.657800 12 C 4.913321 5.032565 5.880654 3.888036 4.268761 13 H 5.082512 4.964559 6.116184 4.271572 4.871700 14 C 6.043790 6.265965 6.963254 4.891168 5.059319 15 H 6.967638 7.089872 7.928648 5.863107 6.096928 16 H 6.238916 6.634788 7.057506 4.982332 4.912026 6 7 8 9 10 6 C 0.000000 7 H 1.098643 0.000000 8 H 1.100340 1.762427 0.000000 9 C 1.553567 2.181793 2.169811 0.000000 10 H 2.162425 2.513497 3.064732 1.100626 0.000000 11 H 2.188614 3.090379 2.530826 1.098568 1.764805 12 C 2.549353 2.778573 2.774766 1.504981 2.140405 13 H 2.869694 2.658961 3.176608 2.204040 2.550276 14 C 3.604015 3.988036 3.527581 2.522082 3.232232 15 H 4.491464 4.709328 4.341661 3.514913 4.150383 16 H 3.898572 4.527015 3.729874 2.783588 3.548410 11 12 13 14 15 11 H 0.000000 12 C 2.139924 0.000000 13 H 3.091312 1.091609 0.000000 14 C 2.639870 1.339866 2.108662 0.000000 15 H 3.723065 2.127559 2.464586 1.085139 0.000000 16 H 2.445259 2.121570 3.086368 1.087947 1.845113 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.018321 0.197256 0.130974 2 1 0 3.073353 1.282361 0.177674 3 1 0 3.938310 -0.340786 0.338239 4 6 0 1.880456 -0.438588 -0.170701 5 1 0 1.876361 -1.529687 -0.203134 6 6 0 0.561221 0.226190 -0.472084 7 1 0 0.675091 1.317549 -0.417446 8 1 0 0.255621 -0.005672 -1.503393 9 6 0 -0.571224 -0.225962 0.490569 10 1 0 -0.257232 0.012855 1.518068 11 1 0 -0.693022 -1.316697 0.442468 12 6 0 -1.888432 0.441595 0.200226 13 1 0 -1.884089 1.530840 0.271886 14 6 0 -3.004867 -0.199543 -0.170930 15 1 0 -3.928445 0.325278 -0.392500 16 1 0 -3.028797 -1.281726 -0.280182 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3139664 1.3258527 1.3047665 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0007574530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4908250. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559594200 A.U. after 14 cycles Convg = 0.4951D-08 -V/T = 2.0060 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 -0.000133968 0.000217259 -0.000046067 2 1 -0.000026941 0.000165623 -0.000117727 3 1 0.000178875 0.000115442 0.000065792 4 6 0.000027272 -0.000446390 0.000266204 5 1 -0.000214522 -0.000263338 -0.000093617 6 6 0.000752310 -0.000069628 -0.000230759 7 1 -0.000166168 0.000057598 0.000034037 8 1 -0.000567254 -0.000263596 0.000293759 9 6 0.000051574 0.001384271 0.001815750 10 1 0.000468676 -0.000361711 0.000388762 11 1 0.001056102 -0.000111359 -0.000330674 12 6 -0.000744220 -0.002706008 -0.002350665 13 1 -0.001593975 0.000159148 0.000634570 14 6 0.001738428 0.001143132 -0.000853233 15 1 -0.000496115 0.000548108 -0.000085664 16 1 -0.000330073 0.000431450 0.000609531 ------------------------------------------------------------------- Cartesian Forces: Max 0.002706008 RMS 0.000807392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002140572 RMS 0.000590209 Search for a local minimum. Step number 32 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 29 31 30 32 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00129 0.00194 0.00226 0.01686 0.01702 Eigenvalues --- 0.03061 0.03152 0.03201 0.03712 0.04009 Eigenvalues --- 0.04173 0.05247 0.05386 0.09320 0.09382 Eigenvalues --- 0.12637 0.13544 0.14854 0.15926 0.15997 Eigenvalues --- 0.16011 0.16184 0.16826 0.19292 0.21819 Eigenvalues --- 0.21862 0.22836 0.27622 0.29459 0.31460 Eigenvalues --- 0.35056 0.35347 0.35585 0.35661 0.36377 Eigenvalues --- 0.36678 0.36843 0.37101 0.37208 0.38757 Eigenvalues --- 0.54925 0.70991 RFO step: Lambda=-1.88558233D-04 EMin= 1.29154202D-03 Quartic linear search produced a step of 0.01889. Iteration 1 RMS(Cart)= 0.03222482 RMS(Int)= 0.00041215 Iteration 2 RMS(Cart)= 0.00061852 RMS(Int)= 0.00003378 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00003378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05508 0.00020 0.00001 -0.00015 -0.00014 2.05494 R2 2.05175 0.00017 0.00000 -0.00015 -0.00015 2.05160 R3 2.52831 0.00033 -0.00002 -0.00317 -0.00319 2.52512 R4 2.06280 0.00014 0.00001 -0.00033 -0.00031 2.06249 R5 2.84913 -0.00009 -0.00003 -0.00064 -0.00067 2.84846 R6 2.07613 0.00003 0.00001 -0.00043 -0.00042 2.07572 R7 2.07934 0.00010 -0.00001 -0.00056 -0.00057 2.07877 R8 2.93582 -0.00022 0.00005 0.00306 0.00311 2.93892 R9 2.07988 0.00004 0.00003 -0.00087 -0.00084 2.07904 R10 2.07599 -0.00011 -0.00004 -0.00072 -0.00076 2.07524 R11 2.84400 0.00214 -0.00020 0.00845 0.00825 2.85225 R12 2.06284 -0.00006 0.00002 -0.00041 -0.00039 2.06246 R13 2.53198 -0.00210 -0.00005 -0.00077 -0.00082 2.53116 R14 2.05062 0.00055 -0.00001 0.00008 0.00007 2.05069 R15 2.05592 -0.00008 0.00003 -0.00074 -0.00071 2.05521 A1 2.03017 -0.00008 -0.00001 0.00047 0.00046 2.03063 A2 2.12577 -0.00012 0.00004 -0.00118 -0.00114 2.12462 A3 2.12724 0.00020 -0.00004 0.00072 0.00068 2.12792 A4 2.07707 0.00059 -0.00004 0.00144 0.00140 2.07847 A5 2.18914 -0.00058 0.00005 -0.00215 -0.00211 2.18703 A6 2.01696 -0.00001 0.00000 0.00068 0.00067 2.01763 A7 1.91492 0.00009 0.00002 0.00140 0.00142 1.91633 A8 1.91501 0.00029 0.00007 0.00208 0.00214 1.91715 A9 1.96668 0.00008 -0.00011 -0.00053 -0.00064 1.96604 A10 1.85951 0.00017 0.00002 0.00234 0.00235 1.86186 A11 1.91118 -0.00012 -0.00012 -0.00140 -0.00152 1.90966 A12 1.89335 -0.00051 0.00013 -0.00377 -0.00364 1.88971 A13 1.88322 0.00026 -0.00019 -0.00265 -0.00285 1.88037 A14 1.92053 -0.00075 0.00012 -0.00731 -0.00719 1.91334 A15 1.97072 -0.00088 -0.00018 0.00016 -0.00001 1.97071 A16 1.86287 -0.00016 0.00016 0.00108 0.00121 1.86409 A17 1.91086 0.00065 -0.00002 0.00651 0.00649 1.91735 A18 1.91231 0.00092 0.00012 0.00228 0.00239 1.91470 A19 2.01137 0.00069 -0.00011 0.00148 0.00125 2.01261 A20 2.17788 0.00126 -0.00016 0.00869 0.00840 2.18628 A21 2.09321 -0.00193 0.00027 -0.00912 -0.00898 2.08423 A22 2.13450 -0.00048 0.00014 0.00033 0.00041 2.13491 A23 2.12013 0.00028 -0.00014 0.00055 0.00035 2.12048 A24 2.02846 0.00021 0.00002 -0.00064 -0.00068 2.02779 D1 -3.13975 0.00002 -0.00003 -0.00016 -0.00020 -3.13995 D2 -0.00449 -0.00002 -0.00023 -0.00549 -0.00573 -0.01021 D3 0.00669 -0.00002 0.00001 -0.00029 -0.00028 0.00641 D4 -3.14123 -0.00007 -0.00018 -0.00562 -0.00580 3.13615 D5 0.01034 -0.00003 0.00187 0.04776 0.04963 0.05997 D6 2.04765 0.00040 0.00195 0.05261 0.05456 2.10221 D7 -2.12396 0.00000 0.00209 0.04891 0.05100 -2.07296 D8 -3.13739 -0.00007 0.00168 0.04260 0.04427 -3.09312 D9 -1.10008 0.00036 0.00176 0.04745 0.04921 -1.05087 D10 1.01150 -0.00004 0.00190 0.04375 0.04564 1.05714 D11 1.02056 -0.00028 -0.00006 -0.00852 -0.00857 1.01198 D12 -1.00573 0.00017 -0.00021 -0.00438 -0.00459 -1.01032 D13 3.13478 0.00015 -0.00033 -0.00206 -0.00239 3.13239 D14 -1.11585 -0.00037 0.00008 -0.00894 -0.00886 -1.12471 D15 3.14106 0.00008 -0.00007 -0.00480 -0.00488 3.13618 D16 0.99838 0.00006 -0.00019 -0.00248 -0.00268 0.99570 D17 -3.13873 -0.00023 0.00004 -0.00887 -0.00882 3.13563 D18 1.11817 0.00022 -0.00011 -0.00473 -0.00484 1.11333 D19 -1.02450 0.00020 -0.00023 -0.00241 -0.00264 -1.02715 D20 -1.04427 -0.00069 -0.00125 -0.00010 -0.00139 -1.04566 D21 2.05609 -0.00001 -0.00128 0.02931 0.02805 2.08414 D22 1.05420 -0.00049 -0.00163 0.00118 -0.00049 1.05371 D23 -2.12863 0.00019 -0.00166 0.03058 0.02896 -2.09967 D24 3.09166 0.00022 -0.00138 0.00755 0.00614 3.09780 D25 -0.09116 0.00090 -0.00141 0.03695 0.03559 -0.05557 D26 -3.11661 -0.00070 -0.00026 -0.01973 -0.01994 -3.13654 D27 0.00974 0.00033 0.00036 -0.00006 0.00035 0.01010 D28 -0.01805 0.00007 -0.00030 0.01122 0.01087 -0.00718 D29 3.10830 0.00110 0.00032 0.03089 0.03116 3.13946 Item Value Threshold Converged? Maximum Force 0.002141 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.093211 0.001800 NO RMS Displacement 0.032190 0.001200 NO Predicted change in Energy=-9.608540D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.893537 0.501041 0.248076 2 1 0 2.826376 1.415867 -0.335948 3 1 0 3.829398 0.331180 0.771498 4 6 0 1.880321 -0.367749 0.312265 5 1 0 1.993906 -1.271902 0.912938 6 6 0 0.549095 -0.206011 -0.376037 7 1 0 0.555962 0.704746 -0.990047 8 1 0 0.378952 -1.048396 -1.062710 9 6 0 -0.639316 -0.145470 0.625311 10 1 0 -0.457289 0.695358 1.311077 11 1 0 -0.652751 -1.057158 1.237369 12 6 0 -1.974293 0.029178 -0.056937 13 1 0 -2.076272 0.934376 -0.658085 14 6 0 -2.998309 -0.831164 0.015713 15 1 0 -3.937909 -0.659606 -0.499386 16 1 0 -2.932727 -1.744189 0.602991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087429 0.000000 3 H 1.085661 1.846358 0.000000 4 C 1.336235 2.120492 2.120919 0.000000 5 H 2.096355 3.078446 2.441087 1.091422 0.000000 6 C 2.527024 2.796088 3.516504 1.507342 2.210217 7 H 2.653055 2.467452 3.736037 2.144805 3.097769 8 H 3.231417 3.548333 4.144048 2.146613 2.561487 9 C 3.611279 3.920818 4.496440 2.548720 2.878444 10 H 3.520762 3.743566 4.335834 2.755402 3.168120 11 H 3.997856 4.549232 4.715313 2.783444 2.675101 12 C 4.900149 5.004716 5.870293 3.892545 4.287198 13 H 5.070297 4.936756 6.106103 4.276884 4.888980 14 C 6.045049 6.252981 6.967054 4.909555 5.091314 15 H 6.969538 7.077419 7.932708 5.881816 6.128295 16 H 6.253989 6.635874 7.075442 5.014433 4.958914 6 7 8 9 10 6 C 0.000000 7 H 1.098423 0.000000 8 H 1.100037 1.763554 0.000000 9 C 1.555212 2.181958 2.168308 0.000000 10 H 2.161395 2.514347 3.061837 1.100182 0.000000 11 H 2.184483 3.086532 2.520883 1.098167 1.764923 12 C 2.554334 2.780158 2.776779 1.509347 2.148618 13 H 2.876210 2.663003 3.181702 2.208623 2.560436 14 C 3.623308 4.000427 3.551911 2.531133 3.234969 15 H 4.511560 4.721979 4.370787 3.522783 4.150713 16 H 3.930340 4.550385 3.771723 2.795735 3.546910 11 12 13 14 15 11 H 0.000000 12 C 2.145186 0.000000 13 H 3.096024 1.091405 0.000000 14 C 2.654272 1.339431 2.102686 0.000000 15 H 3.737195 2.127434 2.455944 1.085176 0.000000 16 H 2.464292 2.121068 3.081970 1.087571 1.844436 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.008464 0.203726 -0.157211 2 1 0 -3.046713 1.288502 -0.222773 3 1 0 -3.930765 -0.325080 -0.377178 4 6 0 -1.887890 -0.440828 0.181001 5 1 0 -1.897687 -1.531009 0.232116 6 6 0 -0.567006 0.214094 0.494727 7 1 0 -0.676831 1.306581 0.463996 8 1 0 -0.256310 -0.043284 1.518107 9 6 0 0.563223 -0.219537 -0.481608 10 1 0 0.241015 0.036052 -1.502028 11 1 0 0.679750 -1.311033 -0.449495 12 6 0 1.885806 0.442531 -0.180665 13 1 0 1.883989 1.532786 -0.230707 14 6 0 3.015582 -0.199241 0.144617 15 1 0 3.941036 0.326366 0.356462 16 1 0 3.055021 -1.284343 0.206332 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2775323 1.3242448 1.3037975 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9108053078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4908250. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559680262 A.U. after 14 cycles Convg = 0.4352D-08 -V/T = 2.0060 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 0.001431886 0.001341531 -0.000179626 2 1 0.000089231 0.000246717 -0.000136635 3 1 0.000254048 0.000147846 0.000064227 4 6 -0.001600548 -0.001534941 0.000317135 5 1 -0.000220931 -0.000279911 0.000025303 6 6 -0.000310147 -0.000158573 -0.000227464 7 1 -0.000033824 0.000122847 -0.000014543 8 1 -0.000237887 -0.000140791 -0.000012909 9 6 -0.000715734 0.000208351 -0.000239274 10 1 -0.000368958 -0.000047882 0.000318535 11 1 0.000345179 -0.000157650 0.000120032 12 6 0.000210668 -0.000644534 -0.000122086 13 1 -0.000461206 0.000090724 -0.000163652 14 6 0.001904891 0.000546147 0.000543743 15 1 -0.000227927 0.000495412 -0.000413006 16 1 -0.000058741 -0.000235293 0.000120219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001904891 RMS 0.000576809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002486735 RMS 0.000475866 Search for a local minimum. Step number 33 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 29 31 30 32 33 DE= -8.61D-05 DEPred=-9.61D-05 R= 8.96D-01 SS= 1.41D+00 RLast= 1.40D-01 DXNew= 3.5676D-01 4.2108D-01 Trust test= 8.96D-01 RLast= 1.40D-01 DXMaxT set to 3.57D-01 ITU= 1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00131 0.00217 0.00230 0.01672 0.01687 Eigenvalues --- 0.03066 0.03154 0.03202 0.03868 0.04001 Eigenvalues --- 0.04141 0.05232 0.05398 0.08933 0.09364 Eigenvalues --- 0.12505 0.13500 0.15125 0.15964 0.16000 Eigenvalues --- 0.16036 0.16283 0.16347 0.19659 0.21066 Eigenvalues --- 0.21861 0.22109 0.27565 0.31448 0.31986 Eigenvalues --- 0.35032 0.35420 0.35612 0.35661 0.36382 Eigenvalues --- 0.36685 0.36853 0.37175 0.37235 0.38537 Eigenvalues --- 0.52448 0.73502 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 RFO step: Lambda=-2.17525096D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93118 0.06882 Iteration 1 RMS(Cart)= 0.00725852 RMS(Int)= 0.00001345 Iteration 2 RMS(Cart)= 0.00002543 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05494 0.00027 0.00001 0.00048 0.00049 2.05543 R2 2.05160 0.00023 0.00001 0.00032 0.00033 2.05193 R3 2.52512 0.00249 0.00022 0.00226 0.00248 2.52760 R4 2.06249 0.00022 0.00002 0.00032 0.00035 2.06284 R5 2.84846 0.00002 0.00005 -0.00039 -0.00034 2.84812 R6 2.07572 0.00011 0.00003 -0.00004 -0.00001 2.07571 R7 2.07877 0.00015 0.00004 0.00038 0.00042 2.07919 R8 2.93892 -0.00038 -0.00021 -0.00039 -0.00060 2.93832 R9 2.07904 0.00010 0.00006 0.00022 0.00028 2.07932 R10 2.07524 0.00019 0.00005 -0.00025 -0.00020 2.07504 R11 2.85225 -0.00116 -0.00057 -0.00277 -0.00333 2.84892 R12 2.06246 0.00021 0.00003 0.00031 0.00033 2.06279 R13 2.53116 -0.00174 0.00006 -0.00259 -0.00253 2.52863 R14 2.05069 0.00047 0.00000 0.00068 0.00067 2.05136 R15 2.05521 0.00026 0.00005 0.00043 0.00048 2.05569 A1 2.03063 -0.00021 -0.00003 -0.00118 -0.00122 2.02941 A2 2.12462 0.00001 0.00008 0.00024 0.00032 2.12494 A3 2.12792 0.00019 -0.00005 0.00095 0.00090 2.12882 A4 2.07847 0.00042 -0.00010 0.00175 0.00166 2.08012 A5 2.18703 -0.00028 0.00015 -0.00069 -0.00055 2.18648 A6 2.01763 -0.00015 -0.00005 -0.00106 -0.00111 2.01652 A7 1.91633 0.00006 -0.00010 0.00027 0.00018 1.91651 A8 1.91715 0.00016 -0.00015 0.00114 0.00100 1.91815 A9 1.96604 -0.00012 0.00004 -0.00019 -0.00015 1.96589 A10 1.86186 0.00004 -0.00016 0.00083 0.00067 1.86253 A11 1.90966 0.00003 0.00010 -0.00004 0.00007 1.90973 A12 1.88971 -0.00016 0.00025 -0.00199 -0.00174 1.88797 A13 1.88037 0.00076 0.00020 0.00308 0.00328 1.88366 A14 1.91334 -0.00010 0.00049 -0.00261 -0.00211 1.91123 A15 1.97071 -0.00097 0.00000 -0.00458 -0.00458 1.96613 A16 1.86409 -0.00023 -0.00008 0.00035 0.00027 1.86436 A17 1.91735 0.00002 -0.00045 0.00105 0.00061 1.91796 A18 1.91470 0.00056 -0.00016 0.00294 0.00277 1.91748 A19 2.01261 0.00068 -0.00009 0.00275 0.00267 2.01528 A20 2.18628 -0.00043 -0.00058 -0.00088 -0.00145 2.18483 A21 2.08423 -0.00024 0.00062 -0.00180 -0.00118 2.08305 A22 2.13491 -0.00073 -0.00003 -0.00301 -0.00304 2.13187 A23 2.12048 0.00045 -0.00002 0.00179 0.00177 2.12225 A24 2.02779 0.00028 0.00005 0.00122 0.00127 2.02906 D1 -3.13995 -0.00002 0.00001 -0.00023 -0.00022 -3.14017 D2 -0.01021 -0.00002 0.00039 -0.00060 -0.00021 -0.01042 D3 0.00641 -0.00003 0.00002 -0.00023 -0.00021 0.00620 D4 3.13615 -0.00003 0.00040 -0.00060 -0.00020 3.13594 D5 0.05997 -0.00006 -0.00342 -0.00252 -0.00593 0.05403 D6 2.10221 0.00012 -0.00375 -0.00067 -0.00443 2.09778 D7 -2.07296 -0.00006 -0.00351 -0.00253 -0.00604 -2.07901 D8 -3.09312 -0.00006 -0.00305 -0.00286 -0.00591 -3.09902 D9 -1.05087 0.00012 -0.00339 -0.00102 -0.00440 -1.05527 D10 1.05714 -0.00006 -0.00314 -0.00288 -0.00602 1.05112 D11 1.01198 0.00008 0.00059 0.00582 0.00641 1.01840 D12 -1.01032 -0.00001 0.00032 0.00509 0.00541 -1.00491 D13 3.13239 0.00001 0.00016 0.00638 0.00654 3.13893 D14 -1.12471 0.00005 0.00061 0.00563 0.00624 -1.11846 D15 3.13618 -0.00004 0.00034 0.00490 0.00523 3.14141 D16 0.99570 -0.00001 0.00018 0.00619 0.00637 1.00207 D17 3.13563 0.00009 0.00061 0.00576 0.00637 -3.14119 D18 1.11333 0.00000 0.00033 0.00502 0.00536 1.11869 D19 -1.02715 0.00002 0.00018 0.00632 0.00649 -1.02065 D20 -1.04566 -0.00027 0.00010 -0.00851 -0.00841 -1.05408 D21 2.08414 -0.00024 -0.00193 -0.00249 -0.00443 2.07971 D22 1.05371 0.00006 0.00003 -0.00689 -0.00686 1.04685 D23 -2.09967 0.00009 -0.00199 -0.00088 -0.00287 -2.10254 D24 3.09780 0.00013 -0.00042 -0.00411 -0.00453 3.09327 D25 -0.05557 0.00015 -0.00245 0.00190 -0.00054 -0.05612 D26 -3.13654 0.00000 0.00137 -0.00483 -0.00346 -3.14001 D27 0.01010 -0.00001 -0.00002 -0.00417 -0.00419 0.00591 D28 -0.00718 0.00003 -0.00075 0.00144 0.00069 -0.00649 D29 3.13946 0.00002 -0.00214 0.00211 -0.00004 3.13942 Item Value Threshold Converged? Maximum Force 0.002487 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.016805 0.001800 NO RMS Displacement 0.007267 0.001200 NO Predicted change in Energy=-1.790988D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895165 0.496609 0.244470 2 1 0 2.831485 1.409959 -0.342729 3 1 0 3.831641 0.325135 0.766626 4 6 0 1.877104 -0.368152 0.313536 5 1 0 1.986008 -1.271439 0.916706 6 6 0 0.545773 -0.201942 -0.373100 7 1 0 0.553994 0.710015 -0.985302 8 1 0 0.371342 -1.043055 -1.060611 9 6 0 -0.641181 -0.140897 0.629451 10 1 0 -0.462887 0.701517 1.314486 11 1 0 -0.650839 -1.052089 1.242133 12 6 0 -1.972687 0.029042 -0.056854 13 1 0 -2.079884 0.935521 -0.655479 14 6 0 -2.991695 -0.835421 0.012533 15 1 0 -3.930822 -0.663949 -0.504201 16 1 0 -2.923834 -1.750754 0.596424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087688 0.000000 3 H 1.085835 1.846029 0.000000 4 C 1.337546 2.122075 2.122770 0.000000 5 H 2.098681 3.080731 2.444982 1.091606 0.000000 6 C 2.527649 2.797074 3.517629 1.507162 2.209457 7 H 2.653104 2.467749 3.736356 2.144772 3.097493 8 H 3.231638 3.547525 4.145408 2.147345 2.563023 9 C 3.613913 3.925518 4.499127 2.548177 2.874502 10 H 3.530358 3.755148 4.345663 2.760734 3.169838 11 H 3.995990 4.549730 4.713330 2.778589 2.665892 12 C 4.899531 5.006868 5.869925 3.887910 4.279058 13 H 5.074806 4.944132 6.110735 4.277418 4.886094 14 C 6.040134 6.251189 6.962289 4.900423 5.077910 15 H 6.964302 7.075024 7.927744 5.872665 6.115301 16 H 6.247820 6.632933 7.069280 5.004060 4.943568 6 7 8 9 10 6 C 0.000000 7 H 1.098420 0.000000 8 H 1.100258 1.764168 0.000000 9 C 1.554894 2.181725 2.166887 0.000000 10 H 2.163696 2.514586 3.062769 1.100328 0.000000 11 H 2.182569 3.085142 2.519437 1.098063 1.765133 12 C 2.548727 2.776664 2.766115 1.507582 2.147625 13 H 2.875349 2.664010 3.176067 2.208979 2.559335 14 C 3.614373 3.994492 3.536208 2.527423 3.232975 15 H 4.502282 4.715169 4.354530 3.518592 4.147131 16 H 3.921347 4.544505 3.755634 2.793427 3.547605 11 12 13 14 15 11 H 0.000000 12 C 2.145575 0.000000 13 H 3.097369 1.091580 0.000000 14 C 2.653011 1.338091 2.100923 0.000000 15 H 3.736125 2.124770 2.450951 1.085531 0.000000 16 H 2.464057 2.121114 3.081491 1.087827 1.845683 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.009200 0.202040 -0.151299 2 1 0 -3.050621 1.287121 -0.214132 3 1 0 -3.931845 -0.327626 -0.368599 4 6 0 -1.884506 -0.441334 0.180609 5 1 0 -1.889834 -1.531819 0.229773 6 6 0 -0.564188 0.216571 0.489571 7 1 0 -0.675634 1.308799 0.455759 8 1 0 -0.249259 -0.037871 1.512628 9 6 0 0.564383 -0.218426 -0.487568 10 1 0 0.245544 0.038172 -1.508950 11 1 0 0.677127 -1.310193 -0.454747 12 6 0 1.884346 0.442294 -0.181054 13 1 0 1.887372 1.532509 -0.235547 14 6 0 3.009924 -0.200946 0.150314 15 1 0 3.934988 0.325763 0.362944 16 1 0 3.047605 -1.286045 0.217435 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2642514 1.3265878 1.3060406 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0002231549 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4908250. SCF Done: E(RB3LYP) = -234.559700429 A.U. after 9 cycles Convg = 0.7086D-08 -V/T = 2.0060 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 0.000504070 0.000465869 -0.000064848 2 1 -0.000030437 0.000063579 -0.000064346 3 1 0.000104716 0.000034773 0.000056825 4 6 -0.000446933 -0.000588554 0.000140434 5 1 -0.000021805 -0.000104351 -0.000001892 6 6 0.000026344 0.000003853 -0.000083382 7 1 -0.000019729 0.000055423 -0.000088293 8 1 -0.000089941 -0.000028433 0.000048363 9 6 0.000125990 0.000323673 -0.000480728 10 1 -0.000176370 -0.000145519 0.000164089 11 1 0.000034302 -0.000170439 0.000179432 12 6 0.000149832 0.000244944 0.000277525 13 1 -0.000187922 -0.000000277 -0.000074623 14 6 0.000276192 -0.000288523 0.000205554 15 1 -0.000140243 0.000129557 -0.000289995 16 1 -0.000108065 0.000004425 0.000075886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588554 RMS 0.000211184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000808553 RMS 0.000140911 Search for a local minimum. Step number 34 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 29 31 30 32 33 34 DE= -2.02D-05 DEPred=-1.79D-05 R= 1.13D+00 SS= 1.41D+00 RLast= 2.86D-02 DXNew= 6.0000D-01 8.5691D-02 Trust test= 1.13D+00 RLast= 2.86D-02 DXMaxT set to 3.57D-01 ITU= 1 1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00131 0.00209 0.00232 0.01689 0.01731 Eigenvalues --- 0.03131 0.03159 0.03202 0.03784 0.04009 Eigenvalues --- 0.04054 0.05384 0.05438 0.09014 0.09507 Eigenvalues --- 0.11864 0.13293 0.14346 0.15765 0.15966 Eigenvalues --- 0.16006 0.16125 0.16332 0.19622 0.20945 Eigenvalues --- 0.21941 0.22014 0.27614 0.31509 0.32165 Eigenvalues --- 0.35049 0.35421 0.35613 0.35696 0.36364 Eigenvalues --- 0.36661 0.36832 0.37196 0.37271 0.38032 Eigenvalues --- 0.55554 0.63504 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 RFO step: Lambda=-2.67959780D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14267 -0.12420 -0.01847 Iteration 1 RMS(Cart)= 0.00307053 RMS(Int)= 0.00000493 Iteration 2 RMS(Cart)= 0.00000836 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05543 0.00009 0.00007 0.00014 0.00021 2.05564 R2 2.05193 0.00011 0.00004 0.00020 0.00024 2.05217 R3 2.52760 0.00081 0.00029 0.00083 0.00113 2.52872 R4 2.06284 0.00008 0.00004 0.00010 0.00014 2.06298 R5 2.84812 0.00015 -0.00006 0.00037 0.00031 2.84844 R6 2.07571 0.00009 -0.00001 0.00010 0.00010 2.07581 R7 2.07919 0.00001 0.00005 -0.00008 -0.00004 2.07915 R8 2.93832 0.00005 -0.00003 0.00085 0.00082 2.93915 R9 2.07932 -0.00004 0.00002 -0.00028 -0.00025 2.07906 R10 2.07504 0.00024 -0.00004 0.00050 0.00046 2.07550 R11 2.84892 -0.00006 -0.00032 -0.00018 -0.00050 2.84842 R12 2.06279 0.00006 0.00004 0.00005 0.00009 2.06288 R13 2.52863 0.00008 -0.00038 0.00060 0.00023 2.52885 R14 2.05136 0.00028 0.00010 0.00050 0.00060 2.05196 R15 2.05569 0.00003 0.00006 -0.00004 0.00001 2.05571 A1 2.02941 -0.00001 -0.00016 0.00000 -0.00017 2.02924 A2 2.12494 -0.00007 0.00002 -0.00058 -0.00055 2.12439 A3 2.12882 0.00008 0.00014 0.00058 0.00072 2.12955 A4 2.08012 0.00014 0.00026 0.00056 0.00082 2.08095 A5 2.18648 -0.00017 -0.00012 -0.00082 -0.00094 2.18555 A6 2.01652 0.00004 -0.00015 0.00025 0.00011 2.01663 A7 1.91651 0.00002 0.00005 0.00059 0.00064 1.91715 A8 1.91815 0.00003 0.00018 0.00013 0.00031 1.91846 A9 1.96589 0.00002 -0.00003 0.00017 0.00014 1.96603 A10 1.86253 0.00001 0.00014 0.00020 0.00034 1.86287 A11 1.90973 0.00001 -0.00002 0.00025 0.00023 1.90996 A12 1.88797 -0.00010 -0.00032 -0.00136 -0.00168 1.88630 A13 1.88366 0.00023 0.00042 0.00186 0.00227 1.88593 A14 1.91123 -0.00006 -0.00043 -0.00070 -0.00113 1.91010 A15 1.96613 -0.00002 -0.00065 0.00013 -0.00053 1.96560 A16 1.86436 -0.00009 0.00006 -0.00104 -0.00098 1.86337 A17 1.91796 -0.00009 0.00021 0.00061 0.00082 1.91878 A18 1.91748 0.00003 0.00044 -0.00088 -0.00044 1.91704 A19 2.01528 0.00018 0.00040 0.00072 0.00111 2.01640 A20 2.18483 0.00004 -0.00005 0.00057 0.00052 2.18534 A21 2.08305 -0.00022 -0.00033 -0.00132 -0.00165 2.08140 A22 2.13187 -0.00028 -0.00043 -0.00149 -0.00192 2.12995 A23 2.12225 0.00022 0.00026 0.00128 0.00154 2.12379 A24 2.02906 0.00006 0.00017 0.00022 0.00038 2.02944 D1 -3.14017 -0.00001 -0.00003 -0.00023 -0.00026 -3.14043 D2 -0.01042 -0.00001 -0.00014 -0.00093 -0.00107 -0.01149 D3 0.00620 -0.00002 -0.00004 -0.00066 -0.00070 0.00550 D4 3.13594 -0.00003 -0.00014 -0.00136 -0.00150 3.13444 D5 0.05403 0.00002 0.00007 0.00585 0.00592 0.05996 D6 2.09778 0.00006 0.00038 0.00652 0.00690 2.10468 D7 -2.07901 -0.00003 0.00008 0.00499 0.00507 -2.07393 D8 -3.09902 0.00001 -0.00003 0.00518 0.00515 -3.09387 D9 -1.05527 0.00005 0.00028 0.00584 0.00612 -1.04915 D10 1.05112 -0.00003 -0.00002 0.00431 0.00430 1.05542 D11 1.01840 0.00000 0.00076 0.00000 0.00076 1.01915 D12 -1.00491 0.00002 0.00069 0.00059 0.00127 -1.00364 D13 3.13893 0.00004 0.00089 0.00213 0.00301 -3.14124 D14 -1.11846 -0.00004 0.00073 -0.00105 -0.00033 -1.11879 D15 3.14141 -0.00003 0.00066 -0.00047 0.00019 -3.14158 D16 1.00207 -0.00001 0.00086 0.00107 0.00193 1.00400 D17 -3.14119 -0.00001 0.00075 -0.00067 0.00007 -3.14111 D18 1.11869 0.00001 0.00068 -0.00009 0.00059 1.11928 D19 -1.02065 0.00003 0.00088 0.00146 0.00233 -1.01832 D20 -1.05408 -0.00006 -0.00123 -0.00176 -0.00299 -1.05707 D21 2.07971 -0.00014 -0.00011 -0.00572 -0.00583 2.07389 D22 1.04685 0.00016 -0.00099 0.00111 0.00012 1.04697 D23 -2.10254 0.00008 0.00013 -0.00285 -0.00272 -2.10526 D24 3.09327 0.00001 -0.00053 -0.00032 -0.00085 3.09242 D25 -0.05612 -0.00007 0.00058 -0.00427 -0.00369 -0.05981 D26 -3.14001 0.00015 -0.00086 0.00527 0.00441 -3.13559 D27 0.00591 0.00013 -0.00059 0.00512 0.00453 0.01044 D28 -0.00649 0.00007 0.00030 0.00119 0.00149 -0.00500 D29 3.13942 0.00005 0.00057 0.00103 0.00160 3.14103 Item Value Threshold Converged? Maximum Force 0.000809 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.008720 0.001800 NO RMS Displacement 0.003071 0.001200 NO Predicted change in Energy=-3.716532D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.894800 0.496097 0.244913 2 1 0 2.829364 1.410841 -0.340123 3 1 0 3.831884 0.325142 0.766415 4 6 0 1.877252 -0.370335 0.312105 5 1 0 1.986603 -1.275494 0.912518 6 6 0 0.545335 -0.201923 -0.373222 7 1 0 0.554340 0.709006 -0.987033 8 1 0 0.367286 -1.044006 -1.058583 9 6 0 -0.640823 -0.137681 0.630745 10 1 0 -0.462682 0.704758 1.315573 11 1 0 -0.649942 -1.048417 1.244548 12 6 0 -1.972482 0.030247 -0.055177 13 1 0 -2.082096 0.936015 -0.654527 14 6 0 -2.989767 -0.836604 0.011985 15 1 0 -3.927185 -0.666075 -0.508816 16 1 0 -2.923204 -1.751468 0.596769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087799 0.000000 3 H 1.085963 1.846135 0.000000 4 C 1.338142 2.122383 2.123835 0.000000 5 H 2.099774 3.081518 2.447131 1.091680 0.000000 6 C 2.527708 2.796228 3.518234 1.507327 2.209736 7 H 2.653445 2.467144 3.736874 2.145421 3.098049 8 H 3.234091 3.550252 4.148328 2.147700 2.561448 9 C 3.612640 3.922079 4.498636 2.548796 2.877044 10 H 3.530232 3.751993 4.346146 2.763704 3.175350 11 H 3.993743 4.545845 4.711904 2.777760 2.667054 12 C 4.898725 5.004494 5.869637 3.887906 4.279690 13 H 5.076615 4.944366 6.112889 4.279879 4.888836 14 C 6.038085 6.247981 6.960872 4.898504 5.076203 15 H 6.961195 7.070573 7.925395 5.869656 6.112648 16 H 6.246960 6.630988 7.069109 5.003292 4.942919 6 7 8 9 10 6 C 0.000000 7 H 1.098470 0.000000 8 H 1.100239 1.764415 0.000000 9 C 1.555329 2.182314 2.165996 0.000000 10 H 2.165686 2.517209 3.063272 1.100193 0.000000 11 H 2.182296 3.085252 2.517774 1.098307 1.764577 12 C 2.548423 2.777390 2.763215 1.507316 2.147886 13 H 2.877053 2.667000 3.175408 2.209528 2.560718 14 C 3.612222 3.993449 3.529721 2.527626 3.234392 15 H 4.498585 4.712070 4.345982 3.518234 4.148537 16 H 3.920808 4.544851 3.750735 2.795483 3.550196 11 12 13 14 15 11 H 0.000000 12 C 2.145207 0.000000 13 H 3.097665 1.091629 0.000000 14 C 2.653084 1.338211 2.100067 0.000000 15 H 3.736415 2.124033 2.447913 1.085848 0.000000 16 H 2.466094 2.122125 3.081521 1.087833 1.846178 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.008535 0.202544 0.150571 2 1 0 3.048340 1.287917 0.211283 3 1 0 3.931886 -0.325267 0.370013 4 6 0 1.884158 -0.442764 -0.181058 5 1 0 1.889719 -1.533391 -0.228684 6 6 0 0.563545 0.214625 -0.490667 7 1 0 0.675412 1.307053 -0.463736 8 1 0 0.245088 -0.046164 -1.511010 9 6 0 -0.563751 -0.214458 0.491238 10 1 0 -0.245173 0.046922 1.511343 11 1 0 -0.675704 -1.306716 0.464424 12 6 0 -1.884197 0.442866 0.180838 13 1 0 -1.889895 1.533385 0.229706 14 6 0 -3.008373 -0.202785 -0.151085 15 1 0 -3.932087 0.324303 -0.370167 16 1 0 -3.047088 -1.288210 -0.212196 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2237074 1.3271441 1.3068247 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9914891098 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4908250. SCF Done: E(RB3LYP) = -234.559704138 A.U. after 12 cycles Convg = 0.9921D-08 -V/T = 2.0060 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 0.000073259 0.000080029 -0.000015465 2 1 -0.000027443 0.000004566 -0.000014124 3 1 0.000011726 -0.000024051 0.000004306 4 6 -0.000068298 -0.000066474 0.000059464 5 1 0.000012442 -0.000009997 -0.000013110 6 6 -0.000107651 -0.000001091 0.000067581 7 1 0.000012748 0.000020676 -0.000030392 8 1 -0.000009180 0.000004788 -0.000006111 9 6 0.000182177 0.000005725 -0.000249841 10 1 -0.000034850 -0.000010342 0.000048534 11 1 0.000009866 -0.000083244 0.000105914 12 6 -0.000043146 0.000105725 0.000088874 13 1 -0.000042162 0.000003430 -0.000048628 14 6 0.000100583 -0.000069289 0.000066669 15 1 -0.000056047 0.000036283 -0.000061947 16 1 -0.000014024 0.000003266 -0.000001726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249841 RMS 0.000066943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000126404 RMS 0.000034242 Search for a local minimum. Step number 35 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 29 31 30 32 33 34 35 DE= -3.71D-06 DEPred=-3.72D-06 R= 9.98D-01 SS= 1.41D+00 RLast= 1.88D-02 DXNew= 6.0000D-01 5.6391D-02 Trust test= 9.98D-01 RLast= 1.88D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00131 0.00215 0.00232 0.01687 0.01697 Eigenvalues --- 0.03127 0.03158 0.03209 0.03889 0.04037 Eigenvalues --- 0.04140 0.05301 0.05418 0.09100 0.09367 Eigenvalues --- 0.11303 0.13228 0.14013 0.15786 0.15969 Eigenvalues --- 0.16015 0.16184 0.16356 0.19567 0.21155 Eigenvalues --- 0.21920 0.21962 0.27844 0.31542 0.32264 Eigenvalues --- 0.34989 0.35152 0.35579 0.35679 0.36376 Eigenvalues --- 0.36659 0.36836 0.37177 0.37261 0.37457 Eigenvalues --- 0.54895 0.62974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 RFO step: Lambda=-1.72556516D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15203 -0.16598 0.00255 0.01140 Iteration 1 RMS(Cart)= 0.00055329 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05564 0.00001 0.00003 0.00001 0.00004 2.05568 R2 2.05217 0.00002 0.00003 0.00002 0.00005 2.05222 R3 2.52872 0.00008 0.00017 -0.00001 0.00016 2.52888 R4 2.06298 0.00000 0.00002 -0.00002 0.00000 2.06298 R5 2.84844 0.00002 0.00006 -0.00001 0.00005 2.84849 R6 2.07581 0.00003 0.00002 0.00006 0.00008 2.07589 R7 2.07915 0.00000 0.00000 0.00002 0.00002 2.07917 R8 2.93915 -0.00012 0.00010 -0.00055 -0.00046 2.93869 R9 2.07906 0.00002 -0.00003 0.00007 0.00004 2.07910 R10 2.07550 0.00013 0.00008 0.00030 0.00038 2.07588 R11 2.84842 0.00004 -0.00012 0.00025 0.00012 2.84854 R12 2.06288 0.00004 0.00001 0.00009 0.00010 2.06298 R13 2.52885 0.00000 0.00008 -0.00007 0.00001 2.52886 R14 2.05196 0.00008 0.00008 0.00017 0.00025 2.05220 R15 2.05571 -0.00001 0.00000 -0.00002 -0.00002 2.05568 A1 2.02924 0.00003 -0.00001 0.00021 0.00020 2.02944 A2 2.12439 -0.00003 -0.00008 -0.00012 -0.00020 2.12419 A3 2.12955 -0.00001 0.00009 -0.00009 0.00000 2.12955 A4 2.08095 0.00001 0.00009 0.00001 0.00010 2.08104 A5 2.18555 -0.00004 -0.00011 -0.00014 -0.00026 2.18529 A6 2.01663 0.00003 0.00002 0.00014 0.00016 2.01679 A7 1.91715 0.00000 0.00008 -0.00014 -0.00006 1.91709 A8 1.91846 0.00002 0.00001 0.00013 0.00014 1.91860 A9 1.96603 -0.00003 0.00003 -0.00017 -0.00014 1.96589 A10 1.86287 -0.00001 0.00002 -0.00004 -0.00003 1.86284 A11 1.90996 0.00003 0.00005 0.00015 0.00020 1.91016 A12 1.88630 0.00000 -0.00019 0.00008 -0.00011 1.88619 A13 1.88593 0.00003 0.00033 -0.00001 0.00033 1.88625 A14 1.91010 -0.00001 -0.00006 0.00012 0.00006 1.91016 A15 1.96560 0.00003 -0.00002 0.00015 0.00014 1.96573 A16 1.86337 -0.00002 -0.00017 -0.00035 -0.00052 1.86286 A17 1.91878 -0.00004 0.00004 -0.00025 -0.00021 1.91857 A18 1.91704 0.00001 -0.00013 0.00030 0.00017 1.91720 A19 2.01640 0.00007 0.00012 0.00033 0.00045 2.01685 A20 2.18534 -0.00002 0.00000 -0.00008 -0.00007 2.18527 A21 2.08140 -0.00004 -0.00013 -0.00026 -0.00039 2.08101 A22 2.12995 -0.00006 -0.00025 -0.00021 -0.00047 2.12948 A23 2.12379 0.00004 0.00021 0.00015 0.00036 2.12415 A24 2.02944 0.00001 0.00005 0.00006 0.00011 2.02955 D1 -3.14043 0.00000 -0.00003 -0.00023 -0.00026 -3.14069 D2 -0.01149 0.00000 -0.00009 0.00033 0.00023 -0.01126 D3 0.00550 0.00000 -0.00010 0.00004 -0.00006 0.00545 D4 3.13444 0.00001 -0.00016 0.00060 0.00044 3.13488 D5 0.05996 0.00000 0.00042 -0.00009 0.00033 0.06029 D6 2.10468 0.00000 0.00049 -0.00015 0.00034 2.10502 D7 -2.07393 -0.00001 0.00027 -0.00006 0.00021 -2.07372 D8 -3.09387 0.00001 0.00036 0.00045 0.00081 -3.09306 D9 -1.04915 0.00001 0.00043 0.00039 0.00082 -1.04833 D10 1.05542 0.00000 0.00022 0.00047 0.00069 1.05611 D11 1.01915 -0.00001 0.00012 -0.00077 -0.00065 1.01850 D12 -1.00364 0.00001 0.00017 -0.00042 -0.00025 -1.00389 D13 -3.14124 -0.00001 0.00039 -0.00099 -0.00060 3.14135 D14 -1.11879 0.00000 -0.00004 -0.00058 -0.00062 -1.11941 D15 -3.14158 0.00001 0.00001 -0.00023 -0.00022 3.14139 D16 1.00400 -0.00001 0.00024 -0.00081 -0.00057 1.00343 D17 -3.14111 0.00000 0.00002 -0.00066 -0.00063 3.14144 D18 1.11928 0.00001 0.00007 -0.00030 -0.00023 1.11905 D19 -1.01832 -0.00001 0.00029 -0.00088 -0.00058 -1.01890 D20 -1.05707 0.00001 -0.00032 0.00141 0.00109 -1.05598 D21 2.07389 -0.00002 -0.00114 0.00083 -0.00031 2.07357 D22 1.04697 0.00004 0.00012 0.00132 0.00145 1.04841 D23 -2.10526 0.00001 -0.00070 0.00075 0.00005 -2.10522 D24 3.09242 -0.00001 -0.00014 0.00093 0.00079 3.09321 D25 -0.05981 -0.00004 -0.00096 0.00035 -0.00061 -0.06042 D26 -3.13559 0.00003 0.00095 -0.00002 0.00092 -3.13467 D27 0.01044 0.00002 0.00074 0.00024 0.00098 0.01142 D28 -0.00500 0.00000 0.00009 -0.00061 -0.00052 -0.00552 D29 3.14103 -0.00001 -0.00011 -0.00035 -0.00046 3.14057 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001809 0.001800 NO RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-2.494563D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.894519 0.496478 0.244945 2 1 0 2.828407 1.411215 -0.340067 3 1 0 3.831867 0.325743 0.766099 4 6 0 1.877256 -0.370408 0.312275 5 1 0 1.987073 -1.275730 0.912361 6 6 0 0.545330 -0.202250 -0.373152 7 1 0 0.554378 0.708549 -0.987232 8 1 0 0.367194 -1.044490 -1.058310 9 6 0 -0.640558 -0.137969 0.630757 10 1 0 -0.462411 0.704134 1.316030 11 1 0 -0.649732 -1.048861 1.244694 12 6 0 -1.972367 0.030534 -0.054874 13 1 0 -2.081945 0.935902 -0.654936 14 6 0 -2.989703 -0.836281 0.012020 15 1 0 -3.926844 -0.665349 -0.509422 16 1 0 -2.923779 -1.751116 0.596902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087820 0.000000 3 H 1.085990 1.846290 0.000000 4 C 1.338225 2.122361 2.123931 0.000000 5 H 2.099910 3.081573 2.447319 1.091683 0.000000 6 C 2.527638 2.795855 3.518238 1.507354 2.209871 7 H 2.653205 2.466530 3.736663 2.145431 3.098134 8 H 3.234258 3.550201 4.148489 2.147831 2.561450 9 C 3.612222 3.921249 4.498437 2.548500 2.877195 10 H 3.529777 3.751281 4.345852 2.763369 3.175340 11 H 3.993656 4.545426 4.712040 2.777657 2.667332 12 C 4.898324 5.003504 5.869436 3.887822 4.280075 13 H 5.076226 4.943341 6.112676 4.279862 4.889238 14 C 6.037762 6.247048 6.960802 4.898417 5.076617 15 H 6.960597 7.069245 7.925076 5.869392 6.112974 16 H 6.247251 6.630678 7.069705 5.003729 4.943883 6 7 8 9 10 6 C 0.000000 7 H 1.098513 0.000000 8 H 1.100247 1.764436 0.000000 9 C 1.555087 2.182282 2.165709 0.000000 10 H 2.165735 2.517716 3.063237 1.100215 0.000000 11 H 2.182281 3.085428 2.517536 1.098511 1.764418 12 C 2.548389 2.777307 2.763351 1.507382 2.147809 13 H 2.877041 2.666891 3.175366 2.209933 2.561506 14 C 3.612037 3.993184 3.529550 2.527639 3.234274 15 H 4.498152 4.711396 4.345549 3.518212 4.148500 16 H 3.921059 4.544998 3.750940 2.795798 3.550173 11 12 13 14 15 11 H 0.000000 12 C 2.145539 0.000000 13 H 3.098244 1.091684 0.000000 14 C 2.653326 1.338214 2.099879 0.000000 15 H 3.736772 2.123876 2.447210 1.085980 0.000000 16 H 2.466594 2.122327 3.081534 1.087821 1.846343 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.008283 0.202930 0.150768 2 1 0 3.047400 1.288349 0.211516 3 1 0 3.931921 -0.324498 0.370054 4 6 0 1.884142 -0.442885 -0.181009 5 1 0 1.890148 -1.533497 -0.228991 6 6 0 0.563470 0.214321 -0.490880 7 1 0 0.675333 1.306801 -0.464303 8 1 0 0.244919 -0.046764 -1.511127 9 6 0 -0.563549 -0.214692 0.490991 10 1 0 -0.245001 0.046215 1.511249 11 1 0 -0.675556 -1.307151 0.464257 12 6 0 -1.884065 0.442902 0.181140 13 1 0 -1.889826 1.533515 0.229141 14 6 0 -3.008285 -0.202595 -0.150942 15 1 0 -3.931702 0.325141 -0.370370 16 1 0 -3.047606 -1.287999 -0.211830 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2208797 1.3272769 1.3069440 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9932237159 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4908250. SCF Done: E(RB3LYP) = -234.559704392 A.U. after 7 cycles Convg = 0.4514D-08 -V/T = 2.0061 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 0.000009784 0.000006946 -0.000009342 2 1 -0.000008639 -0.000004481 0.000001649 3 1 -0.000007716 -0.000006036 0.000000779 4 6 0.000022248 -0.000014971 -0.000010162 5 1 0.000004285 0.000002957 -0.000006187 6 6 -0.000059358 0.000001327 0.000042553 7 1 0.000005155 0.000002288 -0.000007353 8 1 0.000012964 0.000008338 -0.000009399 9 6 0.000053121 0.000006763 -0.000065291 10 1 -0.000004143 0.000006296 0.000020643 11 1 -0.000014871 -0.000002390 0.000005221 12 6 -0.000003405 -0.000002446 0.000010753 13 1 0.000002256 0.000001720 0.000015150 14 6 -0.000009375 -0.000010730 0.000012898 15 1 -0.000002390 -0.000000116 0.000002623 16 1 0.000000084 0.000004536 -0.000004535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065291 RMS 0.000018098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000029685 RMS 0.000008445 Search for a local minimum. Step number 36 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 29 31 30 32 33 34 35 36 DE= -2.55D-07 DEPred=-2.49D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.66D-03 DXMaxT set to 3.57D-01 ITU= 0 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00132 0.00211 0.00234 0.01695 0.01802 Eigenvalues --- 0.03122 0.03161 0.03225 0.03882 0.04067 Eigenvalues --- 0.04123 0.05037 0.05418 0.08708 0.09374 Eigenvalues --- 0.11751 0.13181 0.13954 0.15812 0.15952 Eigenvalues --- 0.15974 0.16079 0.16391 0.19787 0.20918 Eigenvalues --- 0.21641 0.22145 0.26767 0.31589 0.32351 Eigenvalues --- 0.34766 0.35065 0.35607 0.35773 0.36379 Eigenvalues --- 0.36678 0.36850 0.37120 0.37305 0.37598 Eigenvalues --- 0.55440 0.63775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.26586228D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96611 0.06269 -0.04243 0.01046 0.00317 Iteration 1 RMS(Cart)= 0.00037568 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05568 -0.00001 0.00000 -0.00001 -0.00001 2.05567 R2 2.05222 0.00000 0.00000 -0.00001 -0.00001 2.05221 R3 2.52888 -0.00001 0.00000 0.00000 0.00001 2.52889 R4 2.06298 0.00000 0.00000 -0.00001 -0.00001 2.06297 R5 2.84849 0.00001 0.00001 0.00004 0.00005 2.84854 R6 2.07589 0.00000 0.00000 0.00001 0.00002 2.07590 R7 2.07917 0.00000 -0.00001 0.00000 -0.00001 2.07916 R8 2.93869 -0.00003 0.00004 -0.00018 -0.00014 2.93855 R9 2.07910 0.00002 -0.00001 0.00005 0.00004 2.07915 R10 2.07588 0.00000 0.00001 0.00004 0.00004 2.07593 R11 2.84854 0.00000 0.00000 0.00002 0.00002 2.84856 R12 2.06298 -0.00001 0.00000 0.00000 -0.00001 2.06298 R13 2.52886 0.00001 0.00004 -0.00002 0.00002 2.52888 R14 2.05220 0.00000 0.00000 0.00002 0.00002 2.05222 R15 2.05568 -0.00001 0.00000 -0.00002 -0.00002 2.05566 A1 2.02944 0.00001 0.00000 0.00008 0.00009 2.02953 A2 2.12419 -0.00001 -0.00001 -0.00004 -0.00005 2.12414 A3 2.12955 -0.00001 0.00001 -0.00005 -0.00004 2.12951 A4 2.08104 0.00000 -0.00001 -0.00001 -0.00001 2.08103 A5 2.18529 -0.00001 0.00000 -0.00004 -0.00004 2.18525 A6 2.01679 0.00001 0.00001 0.00004 0.00005 2.01685 A7 1.91709 -0.00001 0.00001 -0.00007 -0.00006 1.91703 A8 1.91860 -0.00001 -0.00002 -0.00007 -0.00009 1.91851 A9 1.96589 0.00001 0.00001 0.00002 0.00003 1.96592 A10 1.86284 0.00000 -0.00001 -0.00007 -0.00008 1.86276 A11 1.91016 0.00000 0.00000 0.00006 0.00007 1.91023 A12 1.88619 0.00001 -0.00001 0.00013 0.00012 1.88631 A13 1.88625 0.00000 0.00002 0.00010 0.00012 1.88637 A14 1.91016 0.00000 0.00002 0.00005 0.00006 1.91022 A15 1.96573 0.00003 0.00004 0.00014 0.00019 1.96592 A16 1.86286 0.00000 -0.00002 -0.00011 -0.00012 1.86273 A17 1.91857 -0.00001 0.00000 -0.00006 -0.00006 1.91851 A18 1.91720 -0.00002 -0.00006 -0.00013 -0.00020 1.91701 A19 2.01685 -0.00001 -0.00002 0.00001 -0.00001 2.01684 A20 2.18527 0.00000 0.00001 0.00001 0.00002 2.18529 A21 2.08101 0.00000 0.00001 -0.00002 -0.00001 2.08100 A22 2.12948 0.00000 0.00000 -0.00003 -0.00002 2.12946 A23 2.12415 0.00000 0.00001 0.00002 0.00003 2.12418 A24 2.02955 0.00000 -0.00001 0.00000 -0.00001 2.02954 D1 -3.14069 0.00000 0.00000 0.00013 0.00013 -3.14056 D2 -0.01126 0.00000 -0.00002 -0.00004 -0.00006 -0.01131 D3 0.00545 0.00000 -0.00001 -0.00003 -0.00005 0.00540 D4 3.13488 -0.00001 -0.00004 -0.00020 -0.00024 3.13464 D5 0.06029 0.00001 0.00008 0.00026 0.00034 0.06063 D6 2.10502 -0.00001 0.00007 0.00009 0.00016 2.10519 D7 -2.07372 0.00000 0.00006 0.00022 0.00028 -2.07345 D8 -3.09306 0.00001 0.00006 0.00010 0.00016 -3.09290 D9 -1.04833 -0.00001 0.00005 -0.00007 -0.00002 -1.04835 D10 1.05611 0.00000 0.00004 0.00006 0.00010 1.05620 D11 1.01850 0.00000 -0.00002 0.00011 0.00010 1.01860 D12 -1.00389 0.00000 -0.00001 0.00016 0.00015 -1.00374 D13 3.14135 0.00001 0.00003 0.00020 0.00023 3.14157 D14 -1.11941 0.00000 -0.00005 0.00015 0.00010 -1.11931 D15 3.14139 0.00000 -0.00004 0.00019 0.00015 3.14154 D16 1.00343 0.00000 0.00000 0.00023 0.00023 1.00366 D17 3.14144 0.00000 -0.00004 0.00013 0.00009 3.14153 D18 1.11905 0.00000 -0.00003 0.00017 0.00014 1.11919 D19 -1.01890 0.00000 0.00001 0.00021 0.00022 -1.01868 D20 -1.05598 0.00000 0.00000 -0.00088 -0.00088 -1.05686 D21 2.07357 0.00000 -0.00019 -0.00061 -0.00079 2.07278 D22 1.04841 0.00001 0.00005 -0.00070 -0.00065 1.04777 D23 -2.10522 0.00001 -0.00013 -0.00043 -0.00056 -2.10578 D24 3.09321 -0.00001 -0.00001 -0.00094 -0.00095 3.09227 D25 -0.06042 -0.00001 -0.00019 -0.00067 -0.00086 -0.06128 D26 -3.13467 0.00000 0.00021 -0.00010 0.00010 -3.13457 D27 0.01142 0.00000 0.00015 -0.00022 -0.00006 0.01135 D28 -0.00552 0.00000 0.00002 0.00017 0.00019 -0.00533 D29 3.14057 0.00000 -0.00004 0.00006 0.00002 3.14059 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001131 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-2.358938D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(1,3) 1.086 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3382 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0917 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5074 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0985 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1002 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5551 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0985 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5074 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0917 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3382 -DE/DX = 0.0 ! ! R14 R(14,15) 1.086 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2785 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7071 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.014 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.235 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2079 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5537 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.841 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9277 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6372 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.733 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4441 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.0707 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.0744 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4441 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6282 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.7338 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9259 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8477 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5569 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2067 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.233 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.0103 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7047 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2845 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9484 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.6449 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.312 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.6155 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 3.4543 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 120.6088 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -118.8157 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -177.2194 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -60.0649 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 60.5106 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.3559 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -57.5184 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 179.9858 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.1374 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 179.9882 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.4925 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 179.9912 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.1169 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.3789 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -60.5033 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 118.807 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 60.0697 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -120.6199 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 177.2281 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -3.4616 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.6034 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.6542 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.3164 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.9412 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.894519 0.496478 0.244945 2 1 0 2.828407 1.411215 -0.340067 3 1 0 3.831867 0.325743 0.766099 4 6 0 1.877256 -0.370408 0.312275 5 1 0 1.987073 -1.275730 0.912361 6 6 0 0.545330 -0.202250 -0.373152 7 1 0 0.554378 0.708549 -0.987232 8 1 0 0.367194 -1.044490 -1.058310 9 6 0 -0.640558 -0.137969 0.630757 10 1 0 -0.462411 0.704134 1.316030 11 1 0 -0.649732 -1.048861 1.244694 12 6 0 -1.972367 0.030534 -0.054874 13 1 0 -2.081945 0.935902 -0.654936 14 6 0 -2.989703 -0.836281 0.012020 15 1 0 -3.926844 -0.665349 -0.509422 16 1 0 -2.923779 -1.751116 0.596902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087820 0.000000 3 H 1.085990 1.846290 0.000000 4 C 1.338225 2.122361 2.123931 0.000000 5 H 2.099910 3.081573 2.447319 1.091683 0.000000 6 C 2.527638 2.795855 3.518238 1.507354 2.209871 7 H 2.653205 2.466530 3.736663 2.145431 3.098134 8 H 3.234258 3.550201 4.148489 2.147831 2.561450 9 C 3.612222 3.921249 4.498437 2.548500 2.877195 10 H 3.529777 3.751281 4.345852 2.763369 3.175340 11 H 3.993656 4.545426 4.712040 2.777657 2.667332 12 C 4.898324 5.003504 5.869436 3.887822 4.280075 13 H 5.076226 4.943341 6.112676 4.279862 4.889238 14 C 6.037762 6.247048 6.960802 4.898417 5.076617 15 H 6.960597 7.069245 7.925076 5.869392 6.112974 16 H 6.247251 6.630678 7.069705 5.003729 4.943883 6 7 8 9 10 6 C 0.000000 7 H 1.098513 0.000000 8 H 1.100247 1.764436 0.000000 9 C 1.555087 2.182282 2.165709 0.000000 10 H 2.165735 2.517716 3.063237 1.100215 0.000000 11 H 2.182281 3.085428 2.517536 1.098511 1.764418 12 C 2.548389 2.777307 2.763351 1.507382 2.147809 13 H 2.877041 2.666891 3.175366 2.209933 2.561506 14 C 3.612037 3.993184 3.529550 2.527639 3.234274 15 H 4.498152 4.711396 4.345549 3.518212 4.148500 16 H 3.921059 4.544998 3.750940 2.795798 3.550173 11 12 13 14 15 11 H 0.000000 12 C 2.145539 0.000000 13 H 3.098244 1.091684 0.000000 14 C 2.653326 1.338214 2.099879 0.000000 15 H 3.736772 2.123876 2.447210 1.085980 0.000000 16 H 2.466594 2.122327 3.081534 1.087821 1.846343 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.008283 0.202930 0.150768 2 1 0 3.047400 1.288349 0.211516 3 1 0 3.931921 -0.324498 0.370054 4 6 0 1.884142 -0.442885 -0.181009 5 1 0 1.890148 -1.533497 -0.228991 6 6 0 0.563470 0.214321 -0.490880 7 1 0 0.675333 1.306801 -0.464303 8 1 0 0.244919 -0.046764 -1.511127 9 6 0 -0.563549 -0.214692 0.490991 10 1 0 -0.245001 0.046215 1.511249 11 1 0 -0.675556 -1.307151 0.464257 12 6 0 -1.884065 0.442902 0.181140 13 1 0 -1.889826 1.533515 0.229141 14 6 0 -3.008285 -0.202595 -0.150942 15 1 0 -3.931702 0.325141 -0.370370 16 1 0 -3.047606 -1.287999 -0.211830 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2208797 1.3272769 1.3069440 ********************************************************************** 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 -- -10.18546 -10.18544 -10.18322 -10.18312 -10.17255 Alpha occ. eigenvalues -- -10.17255 -0.81135 -0.77187 -0.71270 -0.63345 Alpha occ. eigenvalues -- -0.55830 -0.54957 -0.47721 -0.46110 -0.44231 Alpha occ. eigenvalues -- -0.40366 -0.40282 -0.38151 -0.35139 -0.33866 Alpha occ. eigenvalues -- -0.32997 -0.26066 -0.24745 Alpha virt. eigenvalues -- 0.01854 0.02598 0.10948 0.11309 0.12773 Alpha virt. eigenvalues -- 0.14644 0.15078 0.15757 0.18698 0.18721 Alpha virt. eigenvalues -- 0.19159 0.20511 0.24122 0.29705 0.31281 Alpha virt. eigenvalues -- 0.37514 0.37801 0.51111 0.53618 0.54641 Alpha virt. eigenvalues -- 0.55114 0.56897 0.59164 0.62529 0.62967 Alpha virt. eigenvalues -- 0.66085 0.67258 0.70886 0.71117 0.71904 Alpha virt. eigenvalues -- 0.76221 0.79260 0.81435 0.85462 0.87025 Alpha virt. eigenvalues -- 0.90302 0.90668 0.94146 0.95229 0.96392 Alpha virt. eigenvalues -- 0.96973 0.99075 1.00343 1.03522 1.14081 Alpha virt. eigenvalues -- 1.22038 1.23454 1.36518 1.37180 1.41507 Alpha virt. eigenvalues -- 1.61959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999709 0.374868 0.365956 0.648067 -0.045453 -0.038236 2 H 0.374868 0.585083 -0.041591 -0.040177 0.005557 -0.011377 3 H 0.365956 -0.041591 0.581270 -0.026322 -0.007371 0.004760 4 C 0.648067 -0.040177 -0.026322 4.860333 0.370666 0.346889 5 H -0.045453 0.005557 -0.007371 0.370666 0.608991 -0.053860 6 C -0.038236 -0.011377 0.004760 0.346889 -0.053860 5.139095 7 H -0.005176 0.006151 0.000114 -0.044670 0.005021 0.374518 8 H 0.000852 0.000182 -0.000208 -0.036516 -0.002136 0.366610 9 C -0.001158 0.000190 -0.000107 -0.043415 -0.002138 0.303369 10 H 0.001681 0.000071 -0.000053 0.000639 -0.000237 -0.046759 11 H 0.000086 0.000016 0.000008 -0.001584 0.003891 -0.041861 12 C -0.000072 -0.000004 0.000002 0.004858 0.000060 -0.043424 13 H 0.000001 -0.000001 0.000000 0.000060 0.000004 -0.002140 14 C 0.000000 0.000000 0.000000 -0.000072 0.000001 -0.001159 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000107 16 H 0.000000 0.000000 0.000000 -0.000004 -0.000001 0.000190 7 8 9 10 11 12 1 C -0.005176 0.000852 -0.001158 0.001681 0.000086 -0.000072 2 H 0.006151 0.000182 0.000190 0.000071 0.000016 -0.000004 3 H 0.000114 -0.000208 -0.000107 -0.000053 0.000008 0.000002 4 C -0.044670 -0.036516 -0.043415 0.000639 -0.001584 0.004858 5 H 0.005021 -0.002136 -0.002138 -0.000237 0.003891 0.000060 6 C 0.374518 0.366610 0.303369 -0.046759 -0.041861 -0.043424 7 H 0.608838 -0.036544 -0.041871 -0.004788 0.005277 -0.001586 8 H -0.036544 0.606917 -0.046761 0.006209 -0.004792 0.000639 9 C -0.041871 -0.046761 5.139070 0.366610 0.374509 0.346902 10 H -0.004788 0.006209 0.366610 0.606914 -0.036547 -0.036518 11 H 0.005277 -0.004792 0.374509 -0.036547 0.608832 -0.044652 12 C -0.001586 0.000639 0.346902 -0.036518 -0.044652 4.860338 13 H 0.003894 -0.000237 -0.053854 -0.002135 0.005019 0.370669 14 C 0.000087 0.001681 -0.038240 0.000853 -0.005176 0.648059 15 H 0.000008 -0.000053 0.004761 -0.000208 0.000114 -0.026327 16 H 0.000016 0.000071 -0.011377 0.000182 0.006149 -0.040181 13 14 15 16 1 C 0.000001 0.000000 0.000000 0.000000 2 H -0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000060 -0.000072 0.000002 -0.000004 5 H 0.000004 0.000001 0.000000 -0.000001 6 C -0.002140 -0.001159 -0.000107 0.000190 7 H 0.003894 0.000087 0.000008 0.000016 8 H -0.000237 0.001681 -0.000053 0.000071 9 C -0.053854 -0.038240 0.004761 -0.011377 10 H -0.002135 0.000853 -0.000208 0.000182 11 H 0.005019 -0.005176 0.000114 0.006149 12 C 0.370669 0.648059 -0.026327 -0.040181 13 H 0.608984 -0.045456 -0.007373 0.005557 14 C -0.045456 4.999707 0.365958 0.374873 15 H -0.007373 0.365958 0.581270 -0.041584 16 H 0.005557 0.374873 -0.041584 0.585076 Mulliken atomic charges: 1 1 C -0.301124 2 H 0.121032 3 H 0.123542 4 C -0.038752 5 H 0.117005 6 C -0.296508 7 H 0.130711 8 H 0.144086 9 C -0.296489 10 H 0.144086 11 H 0.130710 12 C -0.038764 13 H 0.117008 14 C -0.301116 15 H 0.123539 16 H 0.121033 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056549 4 C 0.078253 6 C -0.021712 9 C -0.021693 12 C 0.078244 14 C -0.056544 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 931.2154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5761 YY= -35.9995 ZZ= -40.7611 XY= -0.1834 XZ= 1.1420 YZ= 0.4171 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1305 YY= 2.4461 ZZ= -2.3155 XY= -0.1834 XZ= 1.1420 YZ= 0.4171 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0049 YYY= 0.0003 ZZZ= 0.0004 XYY= -0.0006 XXY= 0.0016 XXZ= -0.0028 XZZ= -0.0009 YZZ= -0.0005 YYZ= -0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1048.5236 YYYY= -100.9657 ZZZZ= -84.2578 XXXY= -7.5609 XXXZ= 27.8577 YYYX= 1.1505 YYYZ= 1.0233 ZZZX= -0.2688 ZZZY= 0.8128 XXYY= -188.7801 XXZZ= -218.0877 YYZZ= -33.5350 XXYZ= 0.4047 YYXZ= 0.4902 ZZXY= -0.0228 N-N= 2.109932237159D+02 E-N=-9.647259024689D+02 KE= 2.331486565794D+02 1|1|UNPC-CHWS-278|FOpt|RB3LYP|6-31G|C6H10|BW08|18-Mar-2011|0||# opt b3 lyp/6-31g geom=connectivity||react_Ci_DFTFinal||0,1|C,2.8945190842,0.4 96478,0.2449446308|H,2.8284071048,1.4112149693,-0.3400671776|H,3.83186 70324,0.3257429841,0.7660991132|C,1.8772564483,-0.3704076921,0.3122746 952|H,1.987073413,-1.2757302647,0.9123606628|C,0.5453295093,-0.2022495 159,-0.3731518904|H,0.5543776105,0.7085490298,-0.9872324401|H,0.367194 4852,-1.0444900385,-1.0583102545|C,-0.6405583305,-0.137969405,0.630757 2301|H,-0.4624114172,0.7041340194,1.3160297839|H,-0.649732185,-1.04886 09574,1.2446938647|C,-1.9723674967,0.0305343228,-0.0548742517|H,-2.081 9450386,0.9359022893,-0.6549363666|C,-2.9897034163,-0.8362812571,0.012 0199824|H,-3.9268444594,-0.6653492767,-0.5094219257|H,-2.923778914,-1. 7511158276,0.5969022334||Version=IA32W-G09RevB.01|State=1-A|HF=-234.55 97044|RMSD=4.514e-009|RMSF=1.810e-005|Dipole=0.0000252,-0.00004,-0.000 0337|Quadrupole=-0.2579122,0.999392,-0.7414798,0.2849111,1.0015737,-1. 4435898|PG=C01 [X(C6H10)]||@ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 21 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 18 14:15:12 2011.