Entering Link 1 = C:\G09W\l1.exe PID= 5060. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 27-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\gauche hexadiene C1.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- hexadiene opt gauche C1 ----------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.05309 1.55121 -0.03363 C 0.67167 0.79525 0.96254 C 0.4022 1.0573 2.30565 C 1.36331 1.68271 3.10084 C 1.20638 3.29122 -1.25027 C 0.38387 2.89664 -0.19472 H 0.2468 1.0641 -0.96642 H 0.42047 -0.22936 0.78375 H -0.56742 0.77087 2.73818 H 1.15671 1.88374 4.13128 H 1.45981 4.32338 -1.37408 H -0.00392 3.64648 0.5099 H 1.58379 2.56168 -1.93601 H 2.3069 1.96124 2.68016 H -1.0013 1.50369 0.14219 H 1.7281 0.8968 0.82637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,15) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.3947 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,16) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3954 estimate D2E/DX2 ! ! R9 R(3,9) 1.0997 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,14) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3951 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(5,13) 1.07 estimate D2E/DX2 ! ! R15 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.1881 estimate D2E/DX2 ! ! A3 A(2,1,15) 107.1881 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.1881 estimate D2E/DX2 ! ! A5 A(6,1,15) 107.1881 estimate D2E/DX2 ! ! A6 A(7,1,15) 107.5433 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A8 A(1,2,8) 107.1857 estimate D2E/DX2 ! ! A9 A(1,2,16) 107.1857 estimate D2E/DX2 ! ! A10 A(3,2,8) 107.1857 estimate D2E/DX2 ! ! A11 A(3,2,16) 107.1857 estimate D2E/DX2 ! ! A12 A(8,2,16) 107.5417 estimate D2E/DX2 ! ! A13 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A14 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A15 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A16 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,4,14) 120.0 estimate D2E/DX2 ! ! A19 A(6,5,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,5,13) 120.0 estimate D2E/DX2 ! ! A21 A(11,5,13) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 68.55 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.0533 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -53.8467 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -169.0554 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -46.6586 estimate D2E/DX2 ! ! D6 D(7,1,2,16) 68.5479 estimate D2E/DX2 ! ! D7 D(15,1,2,3) -53.8446 estimate D2E/DX2 ! ! D8 D(15,1,2,8) 68.5521 estimate D2E/DX2 ! ! D9 D(15,1,2,16) -176.2414 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 104.05 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -75.9757 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -18.3446 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 161.6297 estimate D2E/DX2 ! ! D14 D(15,1,6,5) -133.5554 estimate D2E/DX2 ! ! D15 D(15,1,6,12) 46.4189 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -107.01 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 73.0087 estimate D2E/DX2 ! ! D18 D(8,2,3,4) 130.5933 estimate D2E/DX2 ! ! D19 D(8,2,3,9) -49.388 estimate D2E/DX2 ! ! D20 D(16,2,3,4) 15.3867 estimate D2E/DX2 ! ! D21 D(16,2,3,9) -164.5946 estimate D2E/DX2 ! ! D22 D(2,3,4,10) -179.9964 estimate D2E/DX2 ! ! D23 D(2,3,4,14) 0.0036 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.0151 estimate D2E/DX2 ! ! D25 D(9,3,4,14) 179.9849 estimate D2E/DX2 ! ! D26 D(11,5,6,1) 179.975 estimate D2E/DX2 ! ! D27 D(11,5,6,12) 0.0007 estimate D2E/DX2 ! ! D28 D(13,5,6,1) -0.025 estimate D2E/DX2 ! ! D29 D(13,5,6,12) -179.9993 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053087 1.551214 -0.033631 2 6 0 0.671668 0.795250 0.962537 3 6 0 0.402202 1.057298 2.305645 4 6 0 1.363315 1.682710 3.100843 5 6 0 1.206385 3.291221 -1.250273 6 6 0 0.383866 2.896644 -0.194725 7 1 0 0.246802 1.064098 -0.966418 8 1 0 0.420472 -0.229364 0.783748 9 1 0 -0.567419 0.770867 2.738183 10 1 0 1.156706 1.883742 4.131279 11 1 0 1.459806 4.323378 -1.374085 12 1 0 -0.003921 3.646477 0.509903 13 1 0 1.583794 2.561685 -1.936012 14 1 0 2.306895 1.961239 2.680156 15 1 0 -1.001298 1.503686 0.142193 16 1 0 1.728099 0.896796 0.826375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 3.399840 2.416260 1.395427 0.000000 5 C 2.416183 3.378212 4.275708 4.641566 0.000000 6 C 1.394829 2.416183 3.104091 3.646055 1.395138 7 H 1.070000 1.993403 3.275759 4.262850 2.441609 8 H 1.993374 1.070000 1.992989 3.148636 4.141186 9 H 2.945661 2.165375 1.099680 2.165806 5.040470 10 H 4.321461 3.385411 2.141313 1.070000 5.562784 11 H 3.385346 4.304492 5.032516 5.196866 1.070000 12 H 2.165365 2.964927 3.177024 3.526852 2.165471 13 H 2.642569 3.514804 4.653063 5.117725 1.070000 14 H 3.551395 2.642672 2.141313 1.070000 4.292813 15 H 1.070000 1.993403 2.617174 3.791708 3.163559 16 H 1.993374 1.070000 1.992989 2.433913 3.212152 6 7 8 9 10 6 C 0.000000 7 H 1.993119 0.000000 8 H 3.275771 2.183183 0.000000 9 H 3.745106 3.804340 2.407531 0.000000 10 H 4.509719 5.242734 4.026565 2.480285 0.000000 11 H 2.141053 3.501497 5.144310 5.800062 6.029322 12 H 1.099604 2.985142 3.908612 3.681290 4.191498 13 H 2.141053 2.229446 4.066985 5.448196 6.119970 14 H 3.583010 4.283264 3.457412 3.111597 1.853294 15 H 1.993119 1.726270 2.331627 2.732112 4.551289 16 H 2.617059 2.331596 1.726252 2.990029 3.496133 11 12 13 14 15 11 H 0.000000 12 H 2.479940 0.000000 13 H 1.853294 3.111289 0.000000 14 H 4.768032 3.590250 4.710883 0.000000 15 H 4.038167 2.391971 3.481522 4.194610 0.000000 16 H 4.081111 3.265087 3.228538 2.214621 2.878546 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 -0.630191 -0.877335 0.200824 2 6 0 0.601295 -0.786759 -0.448568 3 6 0 1.702455 -0.247596 0.216242 4 6 0 2.170948 1.021608 -0.125593 5 6 0 -2.453388 0.642344 -0.251357 6 6 0 -1.341999 0.281438 0.510859 7 1 0 -1.265433 -1.484927 -0.409258 8 1 0 0.870409 -1.775862 -0.755411 9 1 0 2.201749 -0.822630 1.009550 10 1 0 3.015767 1.435312 0.384338 11 1 0 -2.999668 1.531048 -0.013276 12 1 0 -1.027555 0.910367 1.356260 13 1 0 -2.759487 0.030436 -1.074018 14 1 0 1.685363 1.581119 -0.897639 15 1 0 -0.465887 -1.402534 1.118468 16 1 0 0.450022 -0.204530 -1.333455 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4277633 2.0366824 1.7823121 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4722777069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.634802825 A.U. after 12 cycles Convg = 0.4151D-08 -V/T = 1.9994 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17628 -11.17461 -11.16468 -11.16296 -11.14305 Alpha occ. eigenvalues -- -11.14230 -1.14550 -1.05173 -0.97074 -0.87630 Alpha occ. eigenvalues -- -0.78193 -0.74403 -0.67391 -0.64899 -0.61185 Alpha occ. eigenvalues -- -0.59420 -0.56044 -0.52714 -0.52406 -0.47130 Alpha occ. eigenvalues -- -0.46520 -0.35067 -0.33304 Alpha virt. eigenvalues -- 0.16596 0.17566 0.29107 0.29246 0.29688 Alpha virt. eigenvalues -- 0.30757 0.34049 0.36134 0.36777 0.37959 Alpha virt. eigenvalues -- 0.39318 0.39940 0.49536 0.53467 0.56709 Alpha virt. eigenvalues -- 0.58702 0.58881 0.88732 0.90285 0.93470 Alpha virt. eigenvalues -- 0.93927 0.96584 1.02230 1.04432 1.05327 Alpha virt. eigenvalues -- 1.07186 1.08960 1.09944 1.12448 1.17256 Alpha virt. eigenvalues -- 1.19264 1.27649 1.30158 1.32067 1.34698 Alpha virt. eigenvalues -- 1.35679 1.36945 1.37316 1.37719 1.44647 Alpha virt. eigenvalues -- 1.47740 1.55352 1.62938 1.63943 1.64363 Alpha virt. eigenvalues -- 1.75266 1.77629 1.98288 2.06065 2.37789 Alpha virt. eigenvalues -- 2.58648 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.688481 0.163557 -0.116702 0.001004 -0.111443 0.214883 2 C 0.163557 5.674832 0.221500 -0.108782 0.000831 -0.113253 3 C -0.116702 0.221500 5.363152 0.555930 0.000162 0.003999 4 C 0.001004 -0.108782 0.555930 5.207189 0.000025 0.002029 5 C -0.111443 0.000831 0.000162 0.000025 5.212149 0.557321 6 C 0.214883 -0.113253 0.003999 0.002029 0.557321 5.354602 7 H 0.416717 -0.056256 0.006468 -0.000144 -0.002848 -0.065079 8 H -0.065023 0.403439 -0.064064 0.002417 -0.000105 0.007346 9 H 0.000953 -0.044532 0.397662 -0.028760 0.000002 0.000012 10 H -0.000095 0.003306 -0.048433 0.389904 0.000000 -0.000002 11 H 0.003289 -0.000087 0.000003 0.000000 0.391036 -0.047790 12 H -0.042950 0.000477 0.002248 0.000459 -0.028416 0.396888 13 H -0.000018 0.000070 -0.000001 -0.000001 0.398578 -0.054759 14 H -0.000024 -0.000259 -0.053319 0.398034 0.000045 0.000335 15 H 0.393698 -0.070877 -0.001748 0.000206 0.002718 -0.062768 16 H -0.064235 0.404163 -0.062097 -0.003228 0.003199 -0.001819 7 8 9 10 11 12 1 C 0.416717 -0.065023 0.000953 -0.000095 0.003289 -0.042950 2 C -0.056256 0.403439 -0.044532 0.003306 -0.000087 0.000477 3 C 0.006468 -0.064064 0.397662 -0.048433 0.000003 0.002248 4 C -0.000144 0.002417 -0.028760 0.389904 0.000000 0.000459 5 C -0.002848 -0.000105 0.000002 0.000000 0.391036 -0.028416 6 C -0.065079 0.007346 0.000012 -0.000002 -0.047790 0.396888 7 H 0.490907 -0.006763 -0.000059 0.000001 0.000230 0.002886 8 H -0.006763 0.515219 -0.002080 -0.000093 0.000001 -0.000049 9 H -0.000059 -0.002080 0.451833 -0.000814 0.000000 0.000012 10 H 0.000001 -0.000093 -0.000814 0.466864 0.000000 0.000007 11 H 0.000230 0.000001 0.000000 0.000000 0.464450 -0.000861 12 H 0.002886 -0.000049 0.000012 0.000007 -0.000861 0.440694 13 H 0.002815 -0.000005 0.000000 0.000000 -0.019603 0.001583 14 H 0.000001 0.000079 0.001591 -0.019311 0.000000 0.000011 15 H -0.019431 -0.002051 0.002024 0.000005 -0.000092 -0.001930 16 H -0.002416 -0.018595 0.002958 0.000264 -0.000029 0.000130 13 14 15 16 1 C -0.000018 -0.000024 0.393698 -0.064235 2 C 0.000070 -0.000259 -0.070877 0.404163 3 C -0.000001 -0.053319 -0.001748 -0.062097 4 C -0.000001 0.398034 0.000206 -0.003228 5 C 0.398578 0.000045 0.002718 0.003199 6 C -0.054759 0.000335 -0.062768 -0.001819 7 H 0.002815 0.000001 -0.019431 -0.002416 8 H -0.000005 0.000079 -0.002051 -0.018595 9 H 0.000000 0.001591 0.002024 0.002958 10 H 0.000000 -0.019311 0.000005 0.000264 11 H -0.019603 0.000000 -0.000092 -0.000029 12 H 0.001583 0.000011 -0.001930 0.000130 13 H 0.466835 0.000000 0.000083 0.000239 14 H 0.000000 0.457697 0.000012 0.002779 15 H 0.000083 0.000012 0.533721 0.006521 16 H 0.000239 0.002779 0.006521 0.501277 Mulliken atomic charges: 1 1 C -0.482091 2 C -0.478131 3 C -0.204760 4 C -0.416282 5 C -0.423255 6 C -0.191945 7 H 0.232970 8 H 0.230328 9 H 0.219198 10 H 0.208395 11 H 0.209452 12 H 0.228813 13 H 0.204183 14 H 0.212329 15 H 0.219907 16 H 0.230889 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029214 2 C -0.016914 3 C 0.014438 4 C 0.004442 5 C -0.009620 6 C 0.036868 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 731.9713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1174 Y= -0.3817 Z= 0.0904 Tot= 0.4095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5712 YY= -37.8557 ZZ= -38.8106 XY= -0.3650 XZ= 2.5859 YZ= 0.0702 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4921 YY= 1.2235 ZZ= 0.2686 XY= -0.3650 XZ= 2.5859 YZ= 0.0702 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1989 YYY= -0.6815 ZZZ= 0.4216 XYY= 1.1502 XXY= 4.7007 XXZ= 0.4220 XZZ= -0.4446 YZZ= -0.4436 YYZ= -0.0714 XYZ= -3.3303 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -734.5685 YYYY= -198.8469 ZZZZ= -95.7406 XXXY= -2.3003 XXXZ= 34.2357 YYYX= -2.5472 YYYZ= 1.0792 ZZZX= 3.9430 ZZZY= -0.4469 XXYY= -140.5344 XXZZ= -137.9270 YYZZ= -47.9815 XXYZ= 3.1481 YYXZ= -0.8991 ZZXY= 0.1095 N-N= 2.234722777069D+02 E-N=-9.854081556560D+02 KE= 2.317837973392D+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 -0.080248628 -0.015804876 -0.058879970 2 6 0.067978439 -0.069858820 0.002493913 3 6 0.034324067 0.062218308 0.128949131 4 6 -0.069868332 -0.039091536 -0.036630028 5 6 -0.051909280 -0.010111047 0.070749388 6 6 0.074266337 0.108696056 -0.061716736 7 1 -0.004026598 -0.007479529 -0.011463393 8 1 0.001663937 -0.016904735 -0.004833059 9 1 0.014483555 0.006088687 -0.005362093 10 1 0.003758512 0.002085390 0.002159899 11 1 0.002828716 0.000437465 -0.003806592 12 1 0.008681783 -0.010789368 -0.011242388 13 1 0.001448846 0.000736608 -0.003135665 14 1 0.002181624 0.000879734 0.001714466 15 1 -0.020310955 -0.004590083 -0.004974833 16 1 0.014747977 -0.006512254 -0.004022038 ------------------------------------------------------------------- Cartesian Forces: Max 0.128949131 RMS 0.040810708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.124129929 RMS 0.027502305 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 --- 0.02149 0.02149 0.02153 0.02153 0.02153 Eigenvalues --- 0.02155 0.02156 0.02157 0.02159 0.04808 Eigenvalues --- 0.04808 0.06527 0.06527 0.11021 0.11023 Eigenvalues --- 0.13792 0.13793 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22146 0.22146 0.33718 0.33726 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.46387 0.46432 0.46436 Eigenvalues --- 0.46488 0.46508 RFO step: Lambda=-9.73333090D-02 EMin= 2.14924765D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.687 Iteration 1 RMS(Cart)= 0.07335005 RMS(Int)= 0.00211400 Iteration 2 RMS(Cart)= 0.00446133 RMS(Int)= 0.00009287 Iteration 3 RMS(Cart)= 0.00000920 RMS(Int)= 0.00009277 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.12413 0.00000 0.15187 0.15187 2.78834 R2 2.63584 0.09525 0.00000 0.11642 0.11642 2.75226 R3 2.02201 0.01267 0.00000 0.01854 0.01854 2.04054 R4 2.02201 0.01940 0.00000 0.02839 0.02839 2.05039 R5 2.63562 0.09644 0.00000 0.11783 0.11783 2.75345 R6 2.02201 0.01660 0.00000 0.02430 0.02430 2.04630 R7 2.02201 0.01445 0.00000 0.02115 0.02115 2.04316 R8 2.63697 -0.07889 0.00000 -0.09659 -0.09659 2.54038 R9 2.07809 -0.01647 0.00000 -0.02604 -0.02604 2.05205 R10 2.02201 0.00175 0.00000 0.00255 0.00255 2.02456 R11 2.02201 0.00148 0.00000 0.00216 0.00216 2.02417 R12 2.63643 -0.07889 0.00000 -0.09650 -0.09650 2.53992 R13 2.02201 0.00153 0.00000 0.00224 0.00224 2.02425 R14 2.02201 0.00202 0.00000 0.00295 0.00295 2.02496 R15 2.07795 -0.01762 0.00000 -0.02786 -0.02786 2.05009 A1 2.09437 -0.02648 0.00000 -0.05612 -0.05586 2.03851 A2 1.87078 0.00837 0.00000 0.01883 0.01897 1.88976 A3 1.87078 0.00928 0.00000 0.02095 0.02101 1.89179 A4 1.87078 0.00929 0.00000 0.02119 0.02135 1.89213 A5 1.87078 0.00788 0.00000 0.01647 0.01662 1.88741 A6 1.87699 -0.00764 0.00000 -0.02050 -0.02081 1.85618 A7 2.09455 -0.02474 0.00000 -0.05249 -0.05228 2.04227 A8 1.87074 0.00626 0.00000 0.01182 0.01189 1.88263 A9 1.87074 0.00895 0.00000 0.02112 0.02130 1.89205 A10 1.87074 0.00901 0.00000 0.01993 0.01989 1.89064 A11 1.87074 0.00815 0.00000 0.01896 0.01916 1.88990 A12 1.87696 -0.00693 0.00000 -0.01846 -0.01872 1.85824 A13 2.09429 0.02346 0.00000 0.05081 0.05081 2.14510 A14 2.09462 -0.01003 0.00000 -0.02086 -0.02086 2.07376 A15 2.09427 -0.01343 0.00000 -0.02995 -0.02995 2.06433 A16 2.09440 0.00438 0.00000 0.01170 0.01169 2.10609 A17 2.09440 0.00030 0.00000 0.00081 0.00080 2.09520 A18 2.09440 -0.00468 0.00000 -0.01250 -0.01250 2.08189 A19 2.09440 0.00419 0.00000 0.01119 0.01119 2.10558 A20 2.09440 0.00074 0.00000 0.00197 0.00196 2.09636 A21 2.09440 -0.00493 0.00000 -0.01316 -0.01316 2.08124 A22 2.09440 0.02096 0.00000 0.04539 0.04538 2.13978 A23 2.09453 -0.00836 0.00000 -0.01704 -0.01704 2.07749 A24 2.09426 -0.01260 0.00000 -0.02834 -0.02834 2.06591 D1 1.19642 -0.00052 0.00000 -0.00232 -0.00240 1.19403 D2 -2.95054 -0.00081 0.00000 -0.00312 -0.00315 -2.95369 D3 -0.93980 -0.00141 0.00000 -0.00838 -0.00832 -0.94812 D4 -2.95057 0.00016 0.00000 0.00212 0.00197 -2.94860 D5 -0.81435 -0.00014 0.00000 0.00131 0.00121 -0.81313 D6 1.19639 -0.00073 0.00000 -0.00395 -0.00396 1.19243 D7 -0.93977 -0.00006 0.00000 -0.00216 -0.00213 -0.94190 D8 1.19646 -0.00035 0.00000 -0.00297 -0.00289 1.19357 D9 -3.07599 -0.00094 0.00000 -0.00823 -0.00805 -3.08405 D10 1.81602 0.00058 0.00000 0.00377 0.00372 1.81974 D11 -1.32603 0.00115 0.00000 0.00705 0.00701 -1.31902 D12 -0.32017 0.00035 0.00000 0.00048 0.00059 -0.31959 D13 2.82097 0.00092 0.00000 0.00376 0.00387 2.82484 D14 -2.33098 0.00080 0.00000 0.00580 0.00573 -2.32525 D15 0.81016 0.00137 0.00000 0.00908 0.00902 0.81918 D16 -1.86768 -0.00137 0.00000 -0.00622 -0.00624 -1.87391 D17 1.27424 -0.00176 0.00000 -0.00849 -0.00851 1.26573 D18 2.27928 0.00027 0.00000 -0.00146 -0.00134 2.27795 D19 -0.86198 -0.00012 0.00000 -0.00373 -0.00361 -0.86559 D20 0.26855 -0.00008 0.00000 0.00090 0.00079 0.26934 D21 -2.87272 -0.00048 0.00000 -0.00137 -0.00148 -2.87420 D22 -3.14153 -0.00012 0.00000 -0.00071 -0.00070 3.14095 D23 0.00006 -0.00060 0.00000 -0.00346 -0.00346 -0.00340 D24 -0.00026 0.00027 0.00000 0.00157 0.00156 0.00130 D25 3.14133 -0.00021 0.00000 -0.00119 -0.00119 3.14013 D26 3.14116 0.00030 0.00000 0.00172 0.00171 -3.14031 D27 0.00001 -0.00027 0.00000 -0.00156 -0.00156 -0.00154 D28 -0.00044 0.00094 0.00000 0.00541 0.00541 0.00497 D29 -3.14158 0.00037 0.00000 0.00213 0.00213 -3.13945 Item Value Threshold Converged? Maximum Force 0.124130 0.000450 NO RMS Force 0.027502 0.000300 NO Maximum Displacement 0.188387 0.001800 NO RMS Displacement 0.073164 0.001200 NO Predicted change in Energy=-4.831223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016387 1.515118 -0.082984 2 6 0 0.706468 0.725620 0.955117 3 6 0 0.438666 1.079528 2.342944 4 6 0 1.335688 1.707813 3.122549 5 6 0 1.197627 3.335845 -1.234813 6 6 0 0.419952 2.907213 -0.225844 7 1 0 0.155352 1.020562 -1.032769 8 1 0 0.442087 -0.314658 0.811930 9 1 0 -0.527525 0.828204 2.770135 10 1 0 1.100538 1.951667 4.138932 11 1 0 1.476567 4.367423 -1.308837 12 1 0 0.084653 3.630705 0.509719 13 1 0 1.543049 2.645487 -1.978007 14 1 0 2.298010 1.967839 2.730536 15 1 0 -1.049080 1.491468 0.120716 16 1 0 1.772018 0.797106 0.786394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475524 0.000000 3 C 2.500636 1.457063 0.000000 4 C 3.471761 2.461379 1.344312 0.000000 5 C 2.457048 3.442427 4.297363 4.653617 0.000000 6 C 1.456434 2.497220 3.152690 3.672719 1.344070 7 H 1.079810 2.083844 3.388094 4.374034 2.547095 8 H 2.080906 1.082856 2.070693 3.198105 4.252784 9 H 2.984623 2.197169 1.085901 2.090328 5.030310 10 H 4.380700 3.434409 2.103396 1.071352 5.550001 11 H 3.430814 4.356750 5.022250 5.170160 1.071187 12 H 2.198104 3.004089 3.161414 3.476993 2.090226 13 H 2.683197 3.604021 4.726786 5.190173 1.071563 14 H 3.650569 2.688537 2.096780 1.071145 4.336620 15 H 1.085022 2.089185 2.705805 3.839912 3.207316 16 H 2.086528 1.081192 2.068922 2.545072 3.295512 6 7 8 9 10 6 C 0.000000 7 H 2.068959 0.000000 8 H 3.384955 2.295200 0.000000 9 H 3.767742 3.868514 2.465937 0.000000 10 H 4.519683 5.339178 4.079060 2.405486 0.000000 11 H 2.102742 3.608781 5.243061 5.760249 5.971220 12 H 1.084859 3.032674 3.973031 3.652157 4.125819 13 H 2.097599 2.336570 4.214063 5.489503 6.172045 14 H 3.626253 4.432921 3.512164 3.046963 1.848724 15 H 2.069418 1.732897 2.442016 2.780532 4.580252 16 H 2.702825 2.443951 1.733606 3.037119 3.608796 11 12 13 14 15 11 H 0.000000 12 H 2.405686 0.000000 13 H 1.848586 3.047352 0.000000 14 H 4.769624 3.549099 4.816591 0.000000 15 H 4.085784 2.452143 3.529239 4.270961 0.000000 16 H 4.150235 3.309537 3.333294 2.329586 2.980580 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 -0.661702 -0.931510 0.247533 2 6 0 0.624743 -0.849541 -0.470457 3 6 0 1.727519 -0.193906 0.220240 4 6 0 2.183366 1.023428 -0.122508 5 6 0 -2.455211 0.672274 -0.250755 6 6 0 -1.373276 0.320528 0.464938 7 1 0 -1.310376 -1.602600 -0.295467 8 1 0 0.930714 -1.857824 -0.720106 9 1 0 2.204139 -0.706769 1.050292 10 1 0 2.996804 1.472485 0.410841 11 1 0 -2.954012 1.601880 -0.065095 12 1 0 -1.018944 1.001164 1.231816 13 1 0 -2.830303 0.020154 -1.013836 14 1 0 1.734863 1.554108 -0.937723 15 1 0 -0.485607 -1.392211 1.213979 16 1 0 0.460090 -0.338020 -1.408653 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0278018 2.0038494 1.7337398 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3710020070 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.680560118 A.U. after 12 cycles Convg = 0.5610D-08 -V/T = 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.041198242 -0.005840036 -0.022561327 2 6 0.031404581 -0.032102893 0.000860025 3 6 0.011583762 0.029648732 0.052126163 4 6 -0.028375066 -0.018150560 -0.019028334 5 6 -0.022578268 -0.008544658 0.030210378 6 6 0.032974947 0.045789813 -0.022828769 7 1 -0.000111358 -0.002659018 -0.003884063 8 1 -0.000359946 -0.004628464 -0.001280007 9 1 0.004565077 0.001181783 -0.005368588 10 1 0.003273824 0.001757930 0.001203760 11 1 0.002346066 0.000022246 -0.003281740 12 1 0.002002626 -0.007011137 -0.002532075 13 1 0.002427273 0.002026777 -0.003529482 14 1 0.002724703 0.001938808 0.003028879 15 1 -0.004724175 -0.002065921 -0.001217027 16 1 0.004044196 -0.001363400 -0.001917795 ------------------------------------------------------------------- Cartesian Forces: Max 0.052126163 RMS 0.017657620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.045960402 RMS 0.010601613 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= -4.58D-02 DEPred=-4.83D-02 R= 9.47D-01 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0280D-01 Trust test= 9.47D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02149 0.02149 0.02153 0.02153 0.02153 Eigenvalues --- 0.02155 0.02156 0.02157 0.02159 0.05015 Eigenvalues --- 0.05026 0.06545 0.06566 0.10632 0.10649 Eigenvalues --- 0.13554 0.13571 0.15806 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16049 0.21684 0.22000 Eigenvalues --- 0.22038 0.22452 0.33721 0.33775 0.37194 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37463 0.46377 0.46429 0.46468 Eigenvalues --- 0.46495 0.51191 RFO step: Lambda=-3.93728444D-03 EMin= 2.14925158D-02 Quartic linear search produced a step of 0.72145. Iteration 1 RMS(Cart)= 0.09782737 RMS(Int)= 0.00449759 Iteration 2 RMS(Cart)= 0.00874953 RMS(Int)= 0.00030286 Iteration 3 RMS(Cart)= 0.00003796 RMS(Int)= 0.00030225 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78834 0.04596 0.10956 -0.00151 0.10806 2.89639 R2 2.75226 0.03581 0.08399 0.00082 0.08481 2.83707 R3 2.04054 0.00462 0.01337 -0.00020 0.01318 2.05372 R4 2.05039 0.00446 0.02048 -0.01228 0.00820 2.05859 R5 2.75345 0.03557 0.08501 -0.00170 0.08330 2.83675 R6 2.04630 0.00470 0.01753 -0.00644 0.01109 2.05739 R7 2.04316 0.00419 0.01526 -0.00515 0.01011 2.05327 R8 2.54038 -0.03027 -0.06969 -0.00294 -0.07263 2.46776 R9 2.05205 -0.00645 -0.01879 -0.00218 -0.02096 2.03109 R10 2.02456 0.00082 0.00184 0.00083 0.00267 2.02723 R11 2.02417 0.00181 0.00156 0.00579 0.00735 2.03152 R12 2.53992 -0.02994 -0.06962 -0.00173 -0.07135 2.46857 R13 2.02425 0.00086 0.00162 0.00135 0.00297 2.02722 R14 2.02496 0.00192 0.00213 0.00540 0.00754 2.03250 R15 2.05009 -0.00701 -0.02010 -0.00289 -0.02299 2.02709 A1 2.03851 -0.01524 -0.04030 -0.05018 -0.09017 1.94834 A2 1.88976 0.00447 0.01369 0.00767 0.02164 1.91140 A3 1.89179 0.00392 0.01516 -0.00305 0.01233 1.90412 A4 1.89213 0.00513 0.01540 0.01321 0.02845 1.92058 A5 1.88741 0.00539 0.01199 0.02169 0.03319 1.92060 A6 1.85618 -0.00286 -0.01501 0.01635 0.00030 1.85647 A7 2.04227 -0.01497 -0.03772 -0.05322 -0.09075 1.95152 A8 1.88263 0.00352 0.00858 0.00311 0.01164 1.89427 A9 1.89205 0.00441 0.01537 0.00522 0.02107 1.91311 A10 1.89064 0.00518 0.01435 0.01308 0.02660 1.91724 A11 1.88990 0.00522 0.01382 0.01916 0.03292 1.92282 A12 1.85824 -0.00256 -0.01350 0.01881 0.00430 1.86254 A13 2.14510 0.00837 0.03665 0.00087 0.03750 2.18260 A14 2.07376 -0.00718 -0.01505 -0.03796 -0.05302 2.02074 A15 2.06433 -0.00119 -0.02161 0.03708 0.01546 2.07978 A16 2.10609 0.00237 0.00844 0.00920 0.01764 2.12373 A17 2.09520 0.00300 0.00058 0.03037 0.03095 2.12615 A18 2.08189 -0.00536 -0.00902 -0.03957 -0.04859 2.03330 A19 2.10558 0.00240 0.00807 0.01025 0.01832 2.12391 A20 2.09636 0.00317 0.00142 0.03064 0.03205 2.12841 A21 2.08124 -0.00557 -0.00949 -0.04090 -0.05039 2.03084 A22 2.13978 0.00787 0.03274 0.00382 0.03651 2.17629 A23 2.07749 -0.00686 -0.01230 -0.04020 -0.05254 2.02496 A24 2.06591 -0.00101 -0.02045 0.03634 0.01584 2.08175 D1 1.19403 -0.00018 -0.00173 -0.00984 -0.01163 1.18239 D2 -2.95369 -0.00101 -0.00227 -0.02749 -0.02954 -2.98322 D3 -0.94812 0.00006 -0.00600 -0.00120 -0.00703 -0.95515 D4 -2.94860 -0.00064 0.00142 -0.02197 -0.02081 -2.96941 D5 -0.81313 -0.00147 0.00088 -0.03963 -0.03871 -0.85184 D6 1.19243 -0.00039 -0.00285 -0.01334 -0.01620 1.17623 D7 -0.94190 0.00037 -0.00154 -0.00036 -0.00211 -0.94401 D8 1.19357 -0.00046 -0.00208 -0.01801 -0.02001 1.17356 D9 -3.08405 0.00061 -0.00581 0.00828 0.00250 -3.08155 D10 1.81974 0.00066 0.00269 0.02598 0.02886 1.84860 D11 -1.31902 0.00105 0.00506 0.04200 0.04699 -1.27202 D12 -0.31959 0.00148 0.00042 0.04106 0.04210 -0.27749 D13 2.82484 0.00187 0.00280 0.05708 0.06023 2.88507 D14 -2.32525 -0.00061 0.00414 0.00380 0.00752 -2.31772 D15 0.81918 -0.00023 0.00651 0.01982 0.02565 0.84484 D16 -1.87391 -0.00071 -0.00450 -0.01772 -0.02224 -1.89615 D17 1.26573 -0.00094 -0.00614 -0.02631 -0.03232 1.23341 D18 2.27795 0.00106 -0.00096 0.00540 0.00485 2.28280 D19 -0.86559 0.00082 -0.00260 -0.00319 -0.00523 -0.87083 D20 0.26934 -0.00135 0.00057 -0.03346 -0.03350 0.23584 D21 -2.87420 -0.00158 -0.00107 -0.04205 -0.04359 -2.91778 D22 3.14095 -0.00014 -0.00051 -0.00684 -0.00745 3.13350 D23 -0.00340 -0.00026 -0.00250 -0.00664 -0.00924 -0.01264 D24 0.00130 0.00010 0.00113 0.00179 0.00302 0.00432 D25 3.14013 -0.00002 -0.00086 0.00198 0.00122 3.14136 D26 -3.14031 0.00029 0.00124 0.01416 0.01559 -3.12472 D27 -0.00154 -0.00010 -0.00112 -0.00187 -0.00319 -0.00473 D28 0.00497 0.00048 0.00390 0.01546 0.01955 0.02452 D29 -3.13945 0.00009 0.00154 -0.00058 0.00077 -3.13868 Item Value Threshold Converged? Maximum Force 0.045960 0.000450 NO RMS Force 0.010602 0.000300 NO Maximum Displacement 0.284356 0.001800 NO RMS Displacement 0.102191 0.001200 NO Predicted change in Energy=-9.537490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030828 1.460292 -0.115978 2 6 0 0.742248 0.649627 0.930138 3 6 0 0.461809 1.127781 2.325187 4 6 0 1.306364 1.778984 3.078834 5 6 0 1.193761 3.355090 -1.166223 6 6 0 0.463276 2.875757 -0.195097 7 1 0 0.058854 0.979705 -1.086591 8 1 0 0.459827 -0.397467 0.834462 9 1 0 -0.520911 0.913506 2.704077 10 1 0 1.045656 2.102142 4.067988 11 1 0 1.533693 4.372564 -1.166387 12 1 0 0.199030 3.513051 0.626303 13 1 0 1.481452 2.755357 -2.011423 14 1 0 2.299787 2.015798 2.743081 15 1 0 -1.090638 1.448339 0.135747 16 1 0 1.807078 0.706416 0.721602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532705 0.000000 3 C 2.512477 1.501146 0.000000 4 C 3.477999 2.492101 1.305880 0.000000 5 C 2.488552 3.452263 4.205544 4.529602 0.000000 6 C 1.501312 2.509907 3.067125 3.554199 1.306313 7 H 1.086782 2.154802 3.438681 4.421074 2.633782 8 H 2.143676 1.088724 2.132755 3.238946 4.315446 9 H 2.914081 2.193641 1.074807 2.056315 4.886783 10 H 4.367649 3.471017 2.080291 1.072765 5.384123 11 H 3.468777 4.345349 4.885555 4.979984 1.072757 12 H 2.194911 2.930290 2.940200 3.201263 2.056110 13 H 2.748982 3.692331 4.742875 5.186008 1.075550 14 H 3.730224 2.753019 2.083596 1.075035 4.277810 15 H 1.089360 2.151388 2.703053 3.810080 3.247970 16 H 2.155869 1.086543 2.135130 2.637737 3.309911 6 7 8 9 10 6 C 0.000000 7 H 2.133853 0.000000 8 H 3.431325 2.397462 0.000000 9 H 3.636518 3.835319 2.485148 0.000000 10 H 4.371675 5.366873 4.128793 2.393165 0.000000 11 H 2.080776 3.700406 5.282970 5.582739 5.726402 12 H 1.072692 3.061289 3.924728 3.404863 3.814792 13 H 2.085718 2.456022 4.368418 5.444063 6.129914 14 H 3.570041 4.556496 3.584986 3.028680 1.826384 15 H 2.135797 1.742142 2.509810 2.684577 4.522580 16 H 2.711490 2.529928 1.745388 3.064739 3.704876 11 12 13 14 15 11 H 0.000000 12 H 2.394541 0.000000 13 H 1.825423 3.029241 0.000000 14 H 4.628735 3.337019 4.880772 0.000000 15 H 4.139295 2.483330 3.596427 4.314532 0.000000 16 H 4.132781 3.236062 3.431271 2.458377 3.048022 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 -0.671676 -0.997151 0.293850 2 6 0 0.629803 -0.918404 -0.511840 3 6 0 1.692444 -0.149904 0.218667 4 6 0 2.118206 1.039794 -0.110982 5 6 0 -2.398177 0.716045 -0.232499 6 6 0 -1.327441 0.347578 0.418814 7 1 0 -1.350861 -1.700008 -0.181328 8 1 0 0.976182 -1.931422 -0.709668 9 1 0 2.110413 -0.635216 1.081792 10 1 0 2.877314 1.543502 0.455462 11 1 0 -2.818298 1.696396 -0.117529 12 1 0 -0.852098 1.043063 1.082905 13 1 0 -2.910466 0.053053 -0.906895 14 1 0 1.730165 1.564025 -0.965561 15 1 0 -0.455033 -1.400182 1.282454 16 1 0 0.433723 -0.460963 -1.477694 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5287061 2.0946070 1.7675136 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9702650522 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691368777 A.U. after 12 cycles Convg = 0.4977D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008505022 -0.000361820 -0.008819649 2 6 0.007410878 -0.009614260 0.001565959 3 6 -0.008505737 -0.006377568 -0.003028774 4 6 0.010139908 0.006525664 0.007829107 5 6 0.006818056 0.003883085 -0.011210963 6 6 -0.006972561 0.000112494 0.008108316 7 1 0.001885812 0.001025865 0.000827676 8 1 -0.000785824 0.001162057 0.001911119 9 1 -0.002305782 -0.000505890 -0.000591147 10 1 0.000382778 0.000797652 0.000569644 11 1 0.000759244 0.000396497 -0.000395915 12 1 -0.000185548 -0.000042085 0.002329947 13 1 0.000144346 0.000512566 -0.000002242 14 1 -0.000146393 -0.000023891 0.000565596 15 1 0.001712252 0.000760939 0.000581279 16 1 -0.001846406 0.001748695 -0.000239953 ------------------------------------------------------------------- Cartesian Forces: Max 0.011210963 RMS 0.004485794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015524177 RMS 0.003184485 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.08D-02 DEPred=-9.54D-03 R= 1.13D+00 SS= 1.41D+00 RLast= 3.06D-01 DXNew= 8.4853D-01 9.1768D-01 Trust test= 1.13D+00 RLast= 3.06D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02120 0.02149 0.02150 0.02153 0.02153 Eigenvalues --- 0.02154 0.02155 0.02156 0.02158 0.05455 Eigenvalues --- 0.05461 0.06622 0.06642 0.09916 0.09929 Eigenvalues --- 0.13073 0.13099 0.15214 0.15999 0.16000 Eigenvalues --- 0.16000 0.16009 0.16050 0.21693 0.21936 Eigenvalues --- 0.22028 0.22242 0.33720 0.33840 0.36924 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37241 0.37424 0.39429 0.46412 0.46465 Eigenvalues --- 0.46503 0.57767 RFO step: Lambda=-1.68954146D-03 EMin= 2.12024888D-02 Quartic linear search produced a step of -0.01451. Iteration 1 RMS(Cart)= 0.02690098 RMS(Int)= 0.00017742 Iteration 2 RMS(Cart)= 0.00024365 RMS(Int)= 0.00001209 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89639 0.01137 -0.00157 0.03445 0.03288 2.92927 R2 2.83707 0.00483 -0.00123 0.01832 0.01709 2.85416 R3 2.05372 -0.00104 -0.00019 -0.00143 -0.00163 2.05210 R4 2.05859 -0.00154 -0.00012 -0.00280 -0.00292 2.05567 R5 2.83675 0.00518 -0.00121 0.01900 0.01779 2.85454 R6 2.05739 -0.00108 -0.00016 -0.00153 -0.00169 2.05570 R7 2.05327 -0.00167 -0.00015 -0.00322 -0.00337 2.04990 R8 2.46776 0.01552 0.00105 0.02584 0.02689 2.49465 R9 2.03109 0.00200 0.00030 0.00383 0.00413 2.03522 R10 2.02723 0.00067 -0.00004 0.00200 0.00196 2.02919 R11 2.03152 -0.00032 -0.00011 -0.00033 -0.00043 2.03109 R12 2.46857 0.01471 0.00104 0.02416 0.02519 2.49377 R13 2.02722 0.00062 -0.00004 0.00186 0.00182 2.02903 R14 2.03250 -0.00025 -0.00011 -0.00011 -0.00022 2.03228 R15 2.02709 0.00180 0.00033 0.00309 0.00342 2.03052 A1 1.94834 0.00237 0.00131 0.00169 0.00300 1.95133 A2 1.91140 -0.00047 -0.00031 0.00114 0.00083 1.91223 A3 1.90412 -0.00112 -0.00018 -0.00514 -0.00532 1.89880 A4 1.92058 -0.00126 -0.00041 -0.00533 -0.00574 1.91485 A5 1.92060 -0.00086 -0.00048 -0.00332 -0.00379 1.91680 A6 1.85647 0.00127 0.00000 0.01139 0.01141 1.86788 A7 1.95152 0.00200 0.00132 0.00007 0.00138 1.95290 A8 1.89427 0.00021 -0.00017 0.00371 0.00353 1.89780 A9 1.91311 -0.00147 -0.00031 -0.00608 -0.00639 1.90672 A10 1.91724 -0.00189 -0.00039 -0.01234 -0.01271 1.90453 A11 1.92282 -0.00009 -0.00048 0.00348 0.00301 1.92583 A12 1.86254 0.00120 -0.00006 0.01167 0.01164 1.87418 A13 2.18260 0.00009 -0.00054 0.00412 0.00358 2.18618 A14 2.02074 -0.00135 0.00077 -0.01191 -0.01115 2.00959 A15 2.07978 0.00125 -0.00022 0.00774 0.00751 2.08729 A16 2.12373 0.00068 -0.00026 0.00554 0.00528 2.12901 A17 2.12615 0.00012 -0.00045 0.00266 0.00220 2.12835 A18 2.03330 -0.00080 0.00070 -0.00818 -0.00748 2.02583 A19 2.12391 0.00054 -0.00027 0.00474 0.00446 2.12837 A20 2.12841 0.00021 -0.00046 0.00330 0.00282 2.13123 A21 2.03084 -0.00075 0.00073 -0.00797 -0.00726 2.02359 A22 2.17629 -0.00086 -0.00053 -0.00035 -0.00089 2.17540 A23 2.02496 -0.00072 0.00076 -0.00878 -0.00803 2.01692 A24 2.08175 0.00157 -0.00023 0.00894 0.00869 2.09044 D1 1.18239 0.00036 0.00017 0.00092 0.00110 1.18349 D2 -2.98322 -0.00059 0.00043 -0.01198 -0.01155 -2.99478 D3 -0.95515 0.00015 0.00010 0.00072 0.00081 -0.95434 D4 -2.96941 0.00002 0.00030 -0.00390 -0.00360 -2.97301 D5 -0.85184 -0.00093 0.00056 -0.01681 -0.01625 -0.86809 D6 1.17623 -0.00019 0.00024 -0.00411 -0.00388 1.17235 D7 -0.94401 0.00065 0.00003 0.00750 0.00754 -0.93647 D8 1.17356 -0.00030 0.00029 -0.00540 -0.00511 1.16845 D9 -3.08155 0.00044 -0.00004 0.00729 0.00725 -3.07430 D10 1.84860 0.00059 -0.00042 0.02056 0.02016 1.86876 D11 -1.27202 0.00080 -0.00068 0.03122 0.03051 -1.24151 D12 -0.27749 0.00045 -0.00061 0.02166 0.02106 -0.25643 D13 2.88507 0.00067 -0.00087 0.03231 0.03142 2.91649 D14 -2.31772 0.00016 -0.00011 0.01291 0.01282 -2.30490 D15 0.84484 0.00038 -0.00037 0.02356 0.02318 0.86802 D16 -1.89615 -0.00006 0.00032 -0.01496 -0.01465 -1.91080 D17 1.23341 -0.00016 0.00047 -0.02028 -0.01980 1.21361 D18 2.28280 -0.00035 -0.00007 -0.01132 -0.01141 2.27138 D19 -0.87083 -0.00045 0.00008 -0.01664 -0.01657 -0.88740 D20 0.23584 -0.00063 0.00049 -0.02023 -0.01974 0.21610 D21 -2.91778 -0.00073 0.00063 -0.02555 -0.02490 -2.94268 D22 3.13350 -0.00037 0.00011 -0.01575 -0.01566 3.11784 D23 -0.01264 -0.00022 0.00013 -0.00985 -0.00973 -0.02237 D24 0.00432 -0.00024 -0.00004 -0.01014 -0.01017 -0.00585 D25 3.14136 -0.00010 -0.00002 -0.00424 -0.00425 3.13711 D26 -3.12472 0.00041 -0.00023 0.01795 0.01774 -3.10698 D27 -0.00473 0.00016 0.00005 0.00677 0.00679 0.00206 D28 0.02452 0.00014 -0.00028 0.00730 0.00704 0.03156 D29 -3.13868 -0.00010 -0.00001 -0.00388 -0.00391 3.14060 Item Value Threshold Converged? Maximum Force 0.015524 0.000450 NO RMS Force 0.003184 0.000300 NO Maximum Displacement 0.099076 0.001800 NO RMS Displacement 0.026968 0.001200 NO Predicted change in Energy=-8.579943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030639 1.458725 -0.126280 2 6 0 0.747918 0.641208 0.935953 3 6 0 0.459541 1.121399 2.338823 4 6 0 1.311233 1.767554 3.113287 5 6 0 1.183254 3.372171 -1.200421 6 6 0 0.461967 2.884096 -0.208962 7 1 0 0.066939 0.980604 -1.096385 8 1 0 0.460953 -0.404666 0.851264 9 1 0 -0.535097 0.916181 2.697289 10 1 0 1.042888 2.104181 4.097015 11 1 0 1.537285 4.385843 -1.200045 12 1 0 0.213261 3.509882 0.628351 13 1 0 1.454536 2.779397 -2.055750 14 1 0 2.313891 1.988687 2.795510 15 1 0 -1.088001 1.448037 0.129087 16 1 0 1.810528 0.703642 0.726984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550104 0.000000 3 C 2.535901 1.510559 0.000000 4 C 3.520054 2.515305 1.320110 0.000000 5 C 2.507707 3.494534 4.256288 4.604265 0.000000 6 C 1.510358 2.534393 3.098115 3.606280 1.319645 7 H 1.085922 2.170097 3.460436 4.459697 2.641321 8 H 2.160898 1.087830 2.131129 3.249348 4.358398 9 H 2.919139 2.196371 1.076994 2.075289 4.916987 10 H 4.405143 3.495656 2.096996 1.073801 5.448883 11 H 3.489897 4.382679 4.933732 5.050878 1.073718 12 H 2.199136 2.934240 2.948087 3.227407 2.074671 13 H 2.769977 3.744522 4.801171 5.269090 1.075436 14 H 3.783455 2.779554 2.097467 1.074805 4.377195 15 H 1.087815 2.161621 2.717445 3.842377 3.260136 16 H 2.165203 1.084761 2.144228 2.660008 3.351031 6 7 8 9 10 6 C 0.000000 7 H 2.137019 0.000000 8 H 3.455437 2.422304 0.000000 9 H 3.648715 3.841688 2.478823 0.000000 10 H 4.414428 5.402435 4.143412 2.420871 0.000000 11 H 2.096139 3.710569 5.321217 5.614494 5.788717 12 H 1.074503 3.064861 3.928706 3.401151 3.833523 13 H 2.099233 2.466062 4.424500 5.479196 6.203377 14 H 3.641186 4.605635 3.597445 3.045759 1.822828 15 H 2.139847 1.747617 2.520577 2.680342 4.551446 16 H 2.729284 2.538008 1.750756 3.070706 3.729328 11 12 13 14 15 11 H 0.000000 12 H 2.421442 0.000000 13 H 1.822018 3.046108 0.000000 14 H 4.723762 3.379831 4.989833 0.000000 15 H 4.158056 2.488725 3.607011 4.356028 0.000000 16 H 4.164938 3.230476 3.489856 2.486667 3.051733 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 -0.683135 -0.998975 0.292373 2 6 0 0.637724 -0.923068 -0.515334 3 6 0 1.706977 -0.154250 0.224536 4 6 0 2.157548 1.040118 -0.111856 5 6 0 -2.433956 0.718641 -0.230132 6 6 0 -1.343139 0.353836 0.416783 7 1 0 -1.363578 -1.695711 -0.188025 8 1 0 0.991320 -1.934612 -0.702748 9 1 0 2.099460 -0.643593 1.099988 10 1 0 2.906123 1.549053 0.465786 11 1 0 -2.849479 1.703903 -0.132816 12 1 0 -0.847791 1.053546 1.064541 13 1 0 -2.959011 0.049494 -0.888252 14 1 0 1.795559 1.560835 -0.979625 15 1 0 -0.466625 -1.396214 1.281649 16 1 0 0.441908 -0.464518 -1.478711 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4987172 2.0402777 1.7269630 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2935399287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692109218 A.U. after 11 cycles Convg = 0.3509D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002880297 0.000902410 -0.003564057 2 6 0.003197896 -0.002439112 0.001943260 3 6 0.002352177 0.002576152 0.002469159 4 6 -0.002138342 -0.002212705 -0.002854935 5 6 -0.002146344 -0.002039663 0.002209161 6 6 0.002314373 0.001305021 -0.002115521 7 1 0.001336356 -0.000028239 0.001129363 8 1 -0.000503540 0.001024298 0.000046883 9 1 -0.000240886 0.000667891 0.000081391 10 1 -0.000443032 -0.000737659 -0.000128824 11 1 -0.000763104 0.000053856 0.000373468 12 1 0.000802908 0.000129754 0.000415337 13 1 -0.000409049 -0.000360434 0.000540691 14 1 -0.000421986 -0.000238243 -0.000595633 15 1 0.000843335 0.000324005 0.000069299 16 1 -0.000900463 0.001072668 -0.000019042 ------------------------------------------------------------------- Cartesian Forces: Max 0.003564057 RMS 0.001541022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005598309 RMS 0.001066834 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -7.40D-04 DEPred=-8.58D-04 R= 8.63D-01 SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.4270D+00 3.1650D-01 Trust test= 8.63D-01 RLast= 1.06D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01859 0.02149 0.02151 0.02153 0.02153 Eigenvalues --- 0.02155 0.02156 0.02158 0.02214 0.05466 Eigenvalues --- 0.05472 0.06278 0.06652 0.09907 0.09918 Eigenvalues --- 0.13075 0.13131 0.15801 0.15997 0.16000 Eigenvalues --- 0.16000 0.16031 0.16086 0.21772 0.21967 Eigenvalues --- 0.22031 0.22461 0.33665 0.33726 0.34875 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37249 0.40277 0.46414 0.46497 Eigenvalues --- 0.46989 0.72479 RFO step: Lambda=-2.57001915D-04 EMin= 1.85913878D-02 Quartic linear search produced a step of -0.10545. Iteration 1 RMS(Cart)= 0.01595314 RMS(Int)= 0.00010208 Iteration 2 RMS(Cart)= 0.00014632 RMS(Int)= 0.00000784 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92927 0.00125 -0.00347 0.01230 0.00883 2.93810 R2 2.85416 -0.00100 -0.00180 0.00328 0.00148 2.85564 R3 2.05210 -0.00088 0.00017 -0.00257 -0.00240 2.04970 R4 2.05567 -0.00081 0.00031 -0.00290 -0.00259 2.05308 R5 2.85454 -0.00077 -0.00188 0.00391 0.00204 2.85658 R6 2.05570 -0.00086 0.00018 -0.00260 -0.00243 2.05328 R7 2.04990 -0.00082 0.00036 -0.00298 -0.00262 2.04728 R8 2.49465 -0.00560 -0.00284 -0.00376 -0.00659 2.48805 R9 2.03522 0.00012 -0.00044 0.00141 0.00097 2.03620 R10 2.02919 -0.00024 -0.00021 -0.00001 -0.00022 2.02897 R11 2.03109 -0.00027 0.00005 -0.00070 -0.00065 2.03044 R12 2.49377 -0.00503 -0.00266 -0.00309 -0.00575 2.48802 R13 2.02903 -0.00020 -0.00019 0.00005 -0.00014 2.02889 R14 2.03228 -0.00033 0.00002 -0.00080 -0.00078 2.03150 R15 2.03052 0.00021 -0.00036 0.00144 0.00108 2.03160 A1 1.95133 -0.00041 -0.00032 -0.00297 -0.00330 1.94804 A2 1.91223 -0.00043 -0.00009 -0.00377 -0.00386 1.90838 A3 1.89880 -0.00002 0.00056 -0.00260 -0.00204 1.89676 A4 1.91485 0.00037 0.00060 0.00054 0.00113 1.91597 A5 1.91680 0.00002 0.00040 -0.00114 -0.00075 1.91606 A6 1.86788 0.00050 -0.00120 0.01050 0.00929 1.87717 A7 1.95290 -0.00022 -0.00015 -0.00267 -0.00283 1.95007 A8 1.89780 -0.00042 -0.00037 -0.00295 -0.00333 1.89447 A9 1.90672 -0.00015 0.00067 -0.00345 -0.00277 1.90395 A10 1.90453 0.00019 0.00134 -0.00271 -0.00139 1.90314 A11 1.92583 0.00007 -0.00032 0.00147 0.00115 1.92698 A12 1.87418 0.00055 -0.00123 0.01082 0.00960 1.88377 A13 2.18618 -0.00129 -0.00038 -0.00428 -0.00465 2.18153 A14 2.00959 0.00097 0.00118 0.00086 0.00203 2.01162 A15 2.08729 0.00033 -0.00079 0.00346 0.00267 2.08996 A16 2.12901 -0.00047 -0.00056 -0.00110 -0.00167 2.12734 A17 2.12835 -0.00048 -0.00023 -0.00170 -0.00195 2.12640 A18 2.02583 0.00095 0.00079 0.00281 0.00359 2.02941 A19 2.12837 -0.00044 -0.00047 -0.00113 -0.00163 2.12674 A20 2.13123 -0.00048 -0.00030 -0.00154 -0.00186 2.12937 A21 2.02359 0.00092 0.00077 0.00270 0.00344 2.02702 A22 2.17540 -0.00145 0.00009 -0.00613 -0.00604 2.16936 A23 2.01692 0.00103 0.00085 0.00199 0.00283 2.01976 A24 2.09044 0.00042 -0.00092 0.00421 0.00329 2.09373 D1 1.18349 -0.00007 -0.00012 -0.00089 -0.00101 1.18248 D2 -2.99478 -0.00025 0.00122 -0.00793 -0.00671 -3.00149 D3 -0.95434 0.00008 -0.00009 0.00144 0.00135 -0.95299 D4 -2.97301 -0.00017 0.00038 -0.00480 -0.00441 -2.97742 D5 -0.86809 -0.00035 0.00171 -0.01184 -0.01012 -0.87821 D6 1.17235 -0.00001 0.00041 -0.00247 -0.00206 1.17029 D7 -0.93647 0.00017 -0.00079 0.00421 0.00341 -0.93306 D8 1.16845 0.00000 0.00054 -0.00283 -0.00229 1.16616 D9 -3.07430 0.00033 -0.00076 0.00654 0.00577 -3.06853 D10 1.86876 0.00043 -0.00213 0.02711 0.02498 1.89374 D11 -1.24151 0.00032 -0.00322 0.02479 0.02157 -1.21994 D12 -0.25643 0.00100 -0.00222 0.03350 0.03128 -0.22515 D13 2.91649 0.00088 -0.00331 0.03118 0.02788 2.94436 D14 -2.30490 0.00016 -0.00135 0.02110 0.01974 -2.28516 D15 0.86802 0.00004 -0.00244 0.01878 0.01633 0.88435 D16 -1.91080 -0.00043 0.00154 -0.01974 -0.01820 -1.92899 D17 1.21361 -0.00033 0.00209 -0.01655 -0.01447 1.19914 D18 2.27138 0.00010 0.00120 -0.01253 -0.01133 2.26006 D19 -0.88740 0.00021 0.00175 -0.00934 -0.00759 -0.89499 D20 0.21610 -0.00073 0.00208 -0.02494 -0.02286 0.19323 D21 -2.94268 -0.00062 0.00263 -0.02175 -0.01913 -2.96182 D22 3.11784 0.00045 0.00165 0.01463 0.01628 3.13412 D23 -0.02237 0.00019 0.00103 0.00539 0.00642 -0.01595 D24 -0.00585 0.00033 0.00107 0.01133 0.01240 0.00655 D25 3.13711 0.00007 0.00045 0.00210 0.00254 3.13966 D26 -3.10698 -0.00048 -0.00187 -0.01521 -0.01708 -3.12406 D27 0.00206 -0.00035 -0.00072 -0.01285 -0.01356 -0.01150 D28 0.03156 -0.00008 -0.00074 -0.00137 -0.00212 0.02945 D29 3.14060 0.00005 0.00041 0.00099 0.00141 -3.14118 Item Value Threshold Converged? Maximum Force 0.005598 0.000450 NO RMS Force 0.001067 0.000300 NO Maximum Displacement 0.051258 0.001800 NO RMS Displacement 0.015972 0.001200 NO Predicted change in Energy=-1.426440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023012 1.459401 -0.130127 2 6 0 0.753405 0.642497 0.940937 3 6 0 0.454267 1.128323 2.340771 4 6 0 1.307821 1.759778 3.119358 5 6 0 1.174148 3.373024 -1.208980 6 6 0 0.470798 2.885428 -0.208482 7 1 0 0.086172 0.979569 -1.096726 8 1 0 0.461994 -0.400951 0.857992 9 1 0 -0.546855 0.936334 2.689947 10 1 0 1.039499 2.089347 4.105354 11 1 0 1.518787 4.389818 -1.216787 12 1 0 0.235849 3.507660 0.636154 13 1 0 1.427411 2.780480 -2.069459 14 1 0 2.314422 1.967188 2.805987 15 1 0 -1.079475 1.449510 0.123144 16 1 0 1.815227 0.709534 0.736636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554777 0.000000 3 C 2.538257 1.511637 0.000000 4 C 3.524273 2.510222 1.316620 0.000000 5 C 2.501814 3.500707 4.261179 4.621141 0.000000 6 C 1.511139 2.536093 3.096189 3.611401 1.316605 7 H 1.084653 2.170458 3.460348 4.458309 2.631525 8 H 2.161601 1.086547 2.130111 3.240054 4.361471 9 H 2.915618 2.199103 1.077510 2.074192 4.909271 10 H 4.411923 3.491241 2.092801 1.073685 5.468831 11 H 3.485013 4.391355 4.942345 5.075803 1.073641 12 H 2.202172 2.927441 2.935075 3.220328 2.074381 13 H 2.758620 3.753363 4.809029 5.289608 1.075023 14 H 3.787111 2.769475 2.092916 1.074461 4.404153 15 H 1.086443 2.163216 2.715399 3.843533 3.248581 16 H 2.166264 1.083374 2.144958 2.652892 3.360147 6 7 8 9 10 6 C 0.000000 7 H 2.137571 0.000000 8 H 3.455102 2.422396 0.000000 9 H 3.638059 3.839465 2.482371 0.000000 10 H 4.423387 5.403895 4.132851 2.418539 0.000000 11 H 2.092403 3.700891 5.326630 5.608565 5.817824 12 H 1.075074 3.068635 3.921427 3.382662 3.833120 13 H 2.095079 2.447123 4.429842 5.472709 6.225468 14 H 3.650910 4.601267 3.582493 3.043522 1.824474 15 H 2.138967 1.751474 2.518002 2.671238 4.556033 16 H 2.726766 2.534516 1.754749 3.073482 3.722082 11 12 13 14 15 11 H 0.000000 12 H 2.420233 0.000000 13 H 1.823559 3.044496 0.000000 14 H 4.762865 3.376639 5.021773 0.000000 15 H 4.146299 2.495844 3.586567 4.357083 0.000000 16 H 4.177108 3.214660 3.509044 2.472468 3.050121 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 -0.687963 -0.994547 0.290477 2 6 0 0.640779 -0.921737 -0.513560 3 6 0 1.705594 -0.151696 0.233604 4 6 0 2.167537 1.030692 -0.115759 5 6 0 -2.441348 0.713316 -0.227131 6 6 0 -1.342651 0.362347 0.407799 7 1 0 -1.365088 -1.687863 -0.196643 8 1 0 0.993653 -1.934069 -0.690332 9 1 0 2.083345 -0.632419 1.120868 10 1 0 2.921683 1.536824 0.456860 11 1 0 -2.864605 1.694918 -0.127048 12 1 0 -0.838097 1.070810 1.039692 13 1 0 -2.972294 0.031557 -0.866642 14 1 0 1.816033 1.539469 -0.994428 15 1 0 -0.474226 -1.386554 1.280935 16 1 0 0.447904 -0.462921 -1.475841 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5575118 2.0308838 1.7228227 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3330313323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692289873 A.U. after 10 cycles Convg = 0.6691D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029771 0.000849879 -0.000146078 2 6 -0.000420556 0.000299879 0.001214154 3 6 0.000182291 0.000010148 -0.000917237 4 6 0.000145841 -0.000793461 0.000340195 5 6 -0.001119809 0.000495284 -0.000475428 6 6 0.000009788 -0.001098008 0.000110440 7 1 0.000585300 -0.000048590 0.000331875 8 1 0.000112853 0.000065556 -0.000121328 9 1 0.000232214 0.000409678 -0.000080816 10 1 -0.000218166 0.000118331 -0.000223492 11 1 0.000163937 -0.000150957 0.000300569 12 1 0.000632619 -0.000238923 -0.000038219 13 1 -0.000007670 -0.000196542 0.000237753 14 1 -0.000091517 -0.000049431 -0.000217944 15 1 -0.000078540 -0.000057545 -0.000334705 16 1 -0.000098813 0.000384703 0.000020260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214154 RMS 0.000431291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001234115 RMS 0.000302247 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 Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.81D-04 DEPred=-1.43D-04 R= 1.27D+00 SS= 1.41D+00 RLast= 8.27D-02 DXNew= 1.4270D+00 2.4820D-01 Trust test= 1.27D+00 RLast= 8.27D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00935 0.02150 0.02151 0.02152 0.02154 Eigenvalues --- 0.02155 0.02158 0.02159 0.02563 0.05508 Eigenvalues --- 0.05523 0.06671 0.06766 0.09871 0.09872 Eigenvalues --- 0.13086 0.13178 0.15602 0.15955 0.15998 Eigenvalues --- 0.16000 0.16001 0.16086 0.21669 0.21979 Eigenvalues --- 0.22040 0.23106 0.33721 0.34015 0.37147 Eigenvalues --- 0.37189 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37242 0.37758 0.41165 0.46204 0.46429 Eigenvalues --- 0.46519 0.72071 RFO step: Lambda=-1.42478034D-04 EMin= 9.35410465D-03 Quartic linear search produced a step of 0.39694. Iteration 1 RMS(Cart)= 0.02430553 RMS(Int)= 0.00026192 Iteration 2 RMS(Cart)= 0.00033015 RMS(Int)= 0.00001579 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93810 -0.00030 0.00351 0.00472 0.00823 2.94633 R2 2.85564 -0.00123 0.00059 -0.00097 -0.00038 2.85526 R3 2.04970 -0.00022 -0.00095 -0.00116 -0.00211 2.04758 R4 2.05308 0.00000 -0.00103 -0.00050 -0.00152 2.05156 R5 2.85658 -0.00117 0.00081 -0.00061 0.00020 2.85678 R6 2.05328 -0.00008 -0.00096 -0.00066 -0.00162 2.05166 R7 2.04728 -0.00008 -0.00104 -0.00086 -0.00190 2.04538 R8 2.48805 -0.00051 -0.00262 0.00003 -0.00258 2.48547 R9 2.03620 -0.00031 0.00039 -0.00094 -0.00055 2.03564 R10 2.02897 -0.00011 -0.00009 -0.00022 -0.00031 2.02866 R11 2.03044 -0.00003 -0.00026 -0.00021 -0.00046 2.02997 R12 2.48802 -0.00051 -0.00228 -0.00003 -0.00231 2.48571 R13 2.02889 -0.00009 -0.00006 -0.00015 -0.00021 2.02868 R14 2.03150 -0.00008 -0.00031 -0.00039 -0.00070 2.03080 R15 2.03160 -0.00031 0.00043 -0.00099 -0.00056 2.03104 A1 1.94804 -0.00002 -0.00131 -0.00112 -0.00244 1.94560 A2 1.90838 -0.00008 -0.00153 -0.00169 -0.00323 1.90515 A3 1.89676 -0.00005 -0.00081 -0.00112 -0.00193 1.89482 A4 1.91597 0.00001 0.00045 -0.00056 -0.00013 1.91585 A5 1.91606 0.00007 -0.00030 0.00092 0.00062 1.91667 A6 1.87717 0.00008 0.00369 0.00374 0.00743 1.88460 A7 1.95007 0.00014 -0.00112 -0.00012 -0.00125 1.94882 A8 1.89447 -0.00027 -0.00132 -0.00254 -0.00387 1.89060 A9 1.90395 0.00003 -0.00110 -0.00079 -0.00189 1.90206 A10 1.90314 0.00017 -0.00055 0.00113 0.00057 1.90371 A11 1.92698 -0.00018 0.00046 -0.00135 -0.00091 1.92607 A12 1.88377 0.00011 0.00381 0.00380 0.00761 1.89138 A13 2.18153 -0.00017 -0.00185 -0.00086 -0.00271 2.17882 A14 2.01162 0.00025 0.00081 0.00069 0.00150 2.01312 A15 2.08996 -0.00008 0.00106 0.00018 0.00124 2.09119 A16 2.12734 -0.00009 -0.00066 -0.00026 -0.00095 2.12639 A17 2.12640 -0.00019 -0.00077 -0.00147 -0.00227 2.12413 A18 2.02941 0.00028 0.00142 0.00185 0.00324 2.03265 A19 2.12674 -0.00006 -0.00065 -0.00005 -0.00076 2.12597 A20 2.12937 -0.00022 -0.00074 -0.00165 -0.00246 2.12691 A21 2.02702 0.00029 0.00136 0.00196 0.00325 2.03028 A22 2.16936 0.00002 -0.00240 -0.00032 -0.00272 2.16664 A23 2.01976 0.00012 0.00113 0.00025 0.00137 2.02113 A24 2.09373 -0.00014 0.00131 0.00008 0.00138 2.09512 D1 1.18248 -0.00007 -0.00040 -0.00198 -0.00239 1.18009 D2 -3.00149 0.00005 -0.00266 -0.00233 -0.00499 -3.00647 D3 -0.95299 0.00005 0.00053 0.00035 0.00088 -0.95211 D4 -2.97742 -0.00013 -0.00175 -0.00458 -0.00632 -2.98375 D5 -0.87821 -0.00001 -0.00402 -0.00492 -0.00892 -0.88713 D6 1.17029 -0.00001 -0.00082 -0.00224 -0.00305 1.16724 D7 -0.93306 -0.00011 0.00135 -0.00168 -0.00033 -0.93339 D8 1.16616 0.00001 -0.00091 -0.00202 -0.00293 1.16323 D9 -3.06853 0.00001 0.00229 0.00066 0.00294 -3.06559 D10 1.89374 0.00040 0.00992 0.03212 0.04203 1.93577 D11 -1.21994 0.00038 0.00856 0.03201 0.04058 -1.17936 D12 -0.22515 0.00051 0.01242 0.03538 0.04780 -0.17735 D13 2.94436 0.00050 0.01107 0.03527 0.04634 2.99071 D14 -2.28516 0.00037 0.00784 0.03060 0.03843 -2.24673 D15 0.88435 0.00035 0.00648 0.03049 0.03698 0.92133 D16 -1.92899 -0.00033 -0.00722 -0.02190 -0.02912 -1.95812 D17 1.19914 -0.00031 -0.00574 -0.02092 -0.02666 1.17248 D18 2.26006 -0.00019 -0.00450 -0.01940 -0.02389 2.23617 D19 -0.89499 -0.00017 -0.00301 -0.01842 -0.02143 -0.91643 D20 0.19323 -0.00031 -0.00908 -0.02393 -0.03301 0.16023 D21 -2.96182 -0.00030 -0.00759 -0.02295 -0.03055 -2.99236 D22 3.13412 -0.00021 0.00646 -0.01356 -0.00710 3.12702 D23 -0.01595 0.00007 0.00255 0.00397 0.00652 -0.00943 D24 0.00655 -0.00023 0.00492 -0.01459 -0.00966 -0.00312 D25 3.13966 0.00005 0.00101 0.00295 0.00396 -3.13957 D26 -3.12406 0.00026 -0.00678 0.01746 0.01067 -3.11339 D27 -0.01150 0.00028 -0.00538 0.01757 0.01219 0.00069 D28 0.02945 -0.00014 -0.00084 -0.00864 -0.00948 0.01996 D29 -3.14118 -0.00013 0.00056 -0.00853 -0.00797 3.13404 Item Value Threshold Converged? Maximum Force 0.001234 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.084839 0.001800 NO RMS Displacement 0.024313 0.001200 NO Predicted change in Energy=-8.850905D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012652 1.458058 -0.134884 2 6 0 0.759578 0.644246 0.947823 3 6 0 0.448849 1.136553 2.342972 4 6 0 1.306300 1.744619 3.133494 5 6 0 1.151698 3.380582 -1.226718 6 6 0 0.479819 2.884483 -0.210503 7 1 0 0.111065 0.976105 -1.097413 8 1 0 0.465863 -0.397723 0.865637 9 1 0 -0.561417 0.968479 2.676901 10 1 0 1.029549 2.086536 4.112752 11 1 0 1.506092 4.393926 -1.230145 12 1 0 0.271100 3.497546 0.647249 13 1 0 1.382516 2.792024 -2.095738 14 1 0 2.320267 1.929451 2.830762 15 1 0 -1.069684 1.446246 0.112405 16 1 0 1.821516 0.715810 0.751123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559130 0.000000 3 C 2.540890 1.511741 0.000000 4 C 3.536106 2.507366 1.315253 0.000000 5 C 2.498782 3.517090 4.274617 4.659584 0.000000 6 C 1.510938 2.537449 3.094584 3.628315 1.315382 7 H 1.083535 2.171103 3.460649 4.463157 2.623194 8 H 2.161930 1.085689 2.129979 3.230965 4.373089 9 H 2.906366 2.199969 1.077216 2.073460 4.898086 10 H 4.418550 3.488533 2.090885 1.073520 5.495400 11 H 3.482169 4.400106 4.949284 5.108825 1.073533 12 H 2.202670 2.910374 2.912277 3.213379 2.073858 13 H 2.751528 3.776806 4.828505 5.333641 1.074651 14 H 3.802601 2.762781 2.090175 1.074215 4.464804 15 H 1.085637 2.165023 2.716115 3.855036 3.235653 16 H 2.167975 1.082370 2.143647 2.645673 3.385487 6 7 8 9 10 6 C 0.000000 7 H 2.136468 0.000000 8 H 3.454149 2.422158 0.000000 9 H 3.618334 3.833763 2.490480 0.000000 10 H 4.430514 5.405783 4.127111 2.417208 0.000000 11 H 2.090772 3.693944 5.332380 5.592253 5.839324 12 H 1.074778 3.070362 3.906244 3.347947 3.817841 13 H 2.092253 2.431214 4.447974 5.466468 6.258406 14 H 3.680845 4.606517 3.565988 3.041586 1.825959 15 H 2.138634 1.754668 2.515051 2.657675 4.562842 16 H 2.725439 2.531893 1.758085 3.074221 3.715731 11 12 13 14 15 11 H 0.000000 12 H 2.419362 0.000000 13 H 1.824997 3.042529 0.000000 14 H 4.819490 3.380197 5.088596 0.000000 15 H 4.138343 2.508304 3.563748 4.372038 0.000000 16 H 4.189685 3.186320 3.550775 2.458978 3.049678 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 -0.694451 -0.988615 0.285386 2 6 0 0.645138 -0.920227 -0.509415 3 6 0 1.703384 -0.148998 0.246020 4 6 0 2.189649 1.016493 -0.121493 5 6 0 -2.458713 0.707931 -0.217633 6 6 0 -1.343546 0.371505 0.393474 7 1 0 -1.367581 -1.677554 -0.210907 8 1 0 0.995736 -1.934268 -0.675315 9 1 0 2.054304 -0.614159 1.152042 10 1 0 2.932632 1.528806 0.459847 11 1 0 -2.873980 1.694417 -0.134736 12 1 0 -0.821985 1.092169 0.996603 13 1 0 -3.000191 0.013073 -0.833138 14 1 0 1.860247 1.508338 -1.017887 15 1 0 -0.488172 -1.377889 1.277616 16 1 0 0.460223 -0.461471 -1.472158 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6390245 2.0115902 1.7115932 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2336774656 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692400652 A.U. after 10 cycles Convg = 0.9234D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001899560 0.000665233 0.002498215 2 6 -0.002776841 0.002167767 0.000239888 3 6 -0.000391901 -0.001196819 -0.002242326 4 6 0.000465939 0.000969692 0.000895588 5 6 0.001004931 0.000773841 -0.000423623 6 6 -0.001066968 -0.001989686 0.000536477 7 1 -0.000080256 -0.000266155 -0.000332626 8 1 0.000598420 -0.000609176 -0.000155009 9 1 0.000035318 0.000314905 -0.000093486 10 1 0.000224856 -0.000192996 0.000119651 11 1 -0.000287923 0.000076871 -0.000290759 12 1 0.000442659 -0.000197139 0.000128882 13 1 -0.000155836 0.000148664 -0.000333007 14 1 0.000232973 -0.000088244 0.000212889 15 1 -0.000656036 -0.000325630 -0.000627025 16 1 0.000511108 -0.000251130 -0.000133729 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776841 RMS 0.000931172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001929492 RMS 0.000482658 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 2 3 4 5 6 DE= -1.11D-04 DEPred=-8.85D-05 R= 1.25D+00 SS= 1.41D+00 RLast= 1.28D-01 DXNew= 1.4270D+00 3.8422D-01 Trust test= 1.25D+00 RLast= 1.28D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00364 0.02151 0.02151 0.02152 0.02155 Eigenvalues --- 0.02157 0.02159 0.02207 0.03365 0.05537 Eigenvalues --- 0.05545 0.06692 0.07551 0.09838 0.09962 Eigenvalues --- 0.13062 0.13139 0.15356 0.15996 0.16000 Eigenvalues --- 0.16001 0.16036 0.16184 0.21585 0.22013 Eigenvalues --- 0.22053 0.24497 0.33722 0.34242 0.37074 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37243 0.39376 0.44839 0.46361 0.46497 Eigenvalues --- 0.47283 0.79397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.06081479D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36557 -0.36557 Iteration 1 RMS(Cart)= 0.04548228 RMS(Int)= 0.00078797 Iteration 2 RMS(Cart)= 0.00110362 RMS(Int)= 0.00002629 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00002628 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94633 -0.00193 0.00301 0.00480 0.00781 2.95414 R2 2.85526 -0.00112 -0.00014 -0.00144 -0.00158 2.85368 R3 2.04758 0.00040 -0.00077 -0.00076 -0.00153 2.04605 R4 2.05156 0.00050 -0.00056 -0.00020 -0.00076 2.05080 R5 2.85678 -0.00120 0.00007 -0.00107 -0.00099 2.85578 R6 2.05166 0.00043 -0.00059 -0.00038 -0.00097 2.05069 R7 2.04538 0.00051 -0.00069 -0.00045 -0.00115 2.04424 R8 2.48547 0.00166 -0.00094 0.00172 0.00077 2.48624 R9 2.03564 -0.00011 -0.00020 -0.00007 -0.00027 2.03537 R10 2.02866 -0.00001 -0.00011 -0.00017 -0.00029 2.02837 R11 2.02997 0.00014 -0.00017 -0.00008 -0.00025 2.02972 R12 2.48571 0.00147 -0.00084 0.00161 0.00077 2.48648 R13 2.02868 -0.00002 -0.00008 -0.00014 -0.00021 2.02847 R14 2.03080 0.00015 -0.00026 -0.00021 -0.00046 2.03033 R15 2.03104 -0.00010 -0.00020 -0.00001 -0.00021 2.03083 A1 1.94560 0.00009 -0.00089 -0.00085 -0.00175 1.94385 A2 1.90515 0.00013 -0.00118 -0.00190 -0.00309 1.90206 A3 1.89482 0.00000 -0.00071 -0.00140 -0.00210 1.89272 A4 1.91585 -0.00007 -0.00005 -0.00030 -0.00036 1.91549 A5 1.91667 0.00012 0.00023 0.00176 0.00199 1.91866 A6 1.88460 -0.00028 0.00271 0.00278 0.00549 1.89009 A7 1.94882 0.00003 -0.00046 -0.00043 -0.00089 1.94793 A8 1.89060 0.00006 -0.00141 -0.00190 -0.00332 1.88729 A9 1.90206 0.00014 -0.00069 -0.00110 -0.00180 1.90026 A10 1.90371 0.00014 0.00021 0.00126 0.00146 1.90517 A11 1.92607 -0.00007 -0.00033 -0.00035 -0.00069 1.92538 A12 1.89138 -0.00032 0.00278 0.00261 0.00539 1.89677 A13 2.17882 0.00045 -0.00099 -0.00034 -0.00133 2.17748 A14 2.01312 -0.00016 0.00055 0.00039 0.00093 2.01405 A15 2.09119 -0.00029 0.00045 -0.00001 0.00044 2.09163 A16 2.12639 0.00009 -0.00035 -0.00018 -0.00059 2.12581 A17 2.12413 0.00015 -0.00083 -0.00081 -0.00169 2.12244 A18 2.03265 -0.00024 0.00118 0.00109 0.00221 2.03486 A19 2.12597 0.00007 -0.00028 -0.00024 -0.00063 2.12535 A20 2.12691 0.00015 -0.00090 -0.00080 -0.00181 2.12510 A21 2.03028 -0.00021 0.00119 0.00126 0.00234 2.03261 A22 2.16664 0.00078 -0.00100 0.00065 -0.00036 2.16628 A23 2.02113 -0.00040 0.00050 -0.00060 -0.00010 2.02103 A24 2.09512 -0.00038 0.00051 0.00007 0.00057 2.09569 D1 1.18009 -0.00002 -0.00087 -0.00223 -0.00310 1.17699 D2 -3.00647 0.00021 -0.00182 -0.00217 -0.00399 -3.01047 D3 -0.95211 -0.00005 0.00032 -0.00074 -0.00042 -0.95253 D4 -2.98375 0.00004 -0.00231 -0.00443 -0.00674 -2.99049 D5 -0.88713 0.00027 -0.00326 -0.00438 -0.00763 -0.89476 D6 1.16724 0.00000 -0.00112 -0.00295 -0.00406 1.16318 D7 -0.93339 -0.00023 -0.00012 -0.00296 -0.00308 -0.93648 D8 1.16323 0.00000 -0.00107 -0.00291 -0.00398 1.15925 D9 -3.06559 -0.00026 0.00107 -0.00148 -0.00041 -3.06600 D10 1.93577 0.00037 0.01537 0.05373 0.06909 2.00486 D11 -1.17936 0.00031 0.01483 0.04860 0.06344 -1.11593 D12 -0.17735 0.00020 0.01747 0.05688 0.07436 -0.10299 D13 2.99071 0.00014 0.01694 0.05176 0.06871 3.05941 D14 -2.24673 0.00051 0.01405 0.05260 0.06664 -2.18008 D15 0.92133 0.00045 0.01352 0.04747 0.06099 0.98232 D16 -1.95812 -0.00020 -0.01065 -0.03510 -0.04574 -2.00386 D17 1.17248 -0.00017 -0.00975 -0.03082 -0.04057 1.13191 D18 2.23617 -0.00039 -0.00873 -0.03328 -0.04201 2.19415 D19 -0.91643 -0.00036 -0.00784 -0.02901 -0.03684 -0.95327 D20 0.16023 -0.00004 -0.01207 -0.03704 -0.04910 0.11112 D21 -2.99236 -0.00002 -0.01117 -0.03276 -0.04393 -3.03629 D22 3.12702 0.00026 -0.00260 0.01839 0.01579 -3.14037 D23 -0.00943 -0.00018 0.00238 -0.00526 -0.00288 -0.01231 D24 -0.00312 0.00022 -0.00353 0.01394 0.01040 0.00729 D25 -3.13957 -0.00021 0.00145 -0.00972 -0.00827 3.13535 D26 -3.11339 -0.00037 0.00390 -0.02371 -0.01981 -3.13320 D27 0.00069 -0.00031 0.00446 -0.01839 -0.01394 -0.01325 D28 0.01996 0.00024 -0.00347 0.00969 0.00622 0.02619 D29 3.13404 0.00031 -0.00291 0.01501 0.01210 -3.13705 Item Value Threshold Converged? Maximum Force 0.001929 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.150341 0.001800 NO RMS Displacement 0.045451 0.001200 NO Predicted change in Energy=-9.163143D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008691 1.456314 -0.141274 2 6 0 0.767912 0.648544 0.960941 3 6 0 0.439134 1.153559 2.346811 4 6 0 1.300648 1.723957 3.161308 5 6 0 1.124523 3.392324 -1.258201 6 6 0 0.502308 2.881426 -0.217465 7 1 0 0.151624 0.968029 -1.097013 8 1 0 0.471280 -0.392275 0.881505 9 1 0 -0.585094 1.025195 2.654321 10 1 0 1.015133 2.064776 4.138263 11 1 0 1.466463 4.409768 -1.268904 12 1 0 0.334534 3.481895 0.657861 13 1 0 1.302959 2.817923 -2.148465 14 1 0 2.329765 1.861070 2.886042 15 1 0 -1.050987 1.443849 0.092525 16 1 0 1.831565 0.720587 0.777465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563261 0.000000 3 C 2.543129 1.511215 0.000000 4 C 3.556379 2.506379 1.315662 0.000000 5 C 2.498148 3.546842 4.298597 4.727211 0.000000 6 C 1.510102 2.538690 3.092738 3.659670 1.315788 7 H 1.082723 2.171879 3.460781 4.474928 2.617198 8 H 2.162718 1.085176 2.130201 3.219284 4.396392 9 H 2.890293 2.200006 1.077071 2.073964 4.881999 10 H 4.438197 3.487436 2.090788 1.073368 5.558433 11 H 3.481312 4.427977 4.973097 5.183421 1.073419 12 H 2.201765 2.882282 2.878305 3.207954 2.074464 13 H 2.749168 3.828953 4.870709 5.421297 1.074406 14 H 3.836125 2.759641 2.089457 1.074083 4.579530 15 H 1.085236 2.166806 2.717817 3.876348 3.217742 16 H 2.169849 1.081763 2.142236 2.640327 3.432496 6 7 8 9 10 6 C 0.000000 7 H 2.134871 0.000000 8 H 3.453378 2.422219 0.000000 9 H 3.588202 3.823418 2.503601 0.000000 10 H 4.461197 5.418176 4.115744 2.417342 0.000000 11 H 2.090681 3.688349 5.354836 5.572783 5.911019 12 H 1.074667 3.071248 3.883029 3.296505 3.818984 13 H 2.091372 2.419345 4.491969 5.463092 6.338220 14 H 3.743325 4.626721 3.542556 3.041182 1.826968 15 H 2.139030 1.757180 2.512198 2.637257 4.585019 16 H 2.725075 2.529249 1.760586 3.074998 3.710575 11 12 13 14 15 11 H 0.000000 12 H 2.419636 0.000000 13 H 1.826015 3.042068 0.000000 14 H 4.950225 3.401883 5.226486 0.000000 15 H 4.121616 2.528420 3.528623 4.405371 0.000000 16 H 4.234499 3.143283 3.638587 2.448469 3.049813 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 -0.703169 -0.977801 0.275984 2 6 0 0.652669 -0.918296 -0.499870 3 6 0 1.699002 -0.142937 0.266796 4 6 0 2.228034 0.995247 -0.127700 5 6 0 -2.489347 0.700833 -0.206194 6 6 0 -1.346690 0.385423 0.364901 7 1 0 -1.369243 -1.664430 -0.231142 8 1 0 1.001217 -1.935057 -0.649261 9 1 0 2.006052 -0.581207 1.201527 10 1 0 2.970527 1.506024 0.455336 11 1 0 -2.909243 1.685340 -0.124578 12 1 0 -0.800678 1.124917 0.921613 13 1 0 -3.059427 -0.017910 -0.765447 14 1 0 1.946881 1.454505 -1.057048 15 1 0 -0.511873 -1.362308 1.272627 16 1 0 0.482796 -0.464685 -1.467129 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7813050 1.9759638 1.6895370 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9348007810 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692494759 A.U. after 11 cycles Convg = 0.2070D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004055913 -0.000236574 0.004729161 2 6 -0.004543242 0.004055506 -0.001355063 3 6 0.000145533 -0.001078483 -0.001900565 4 6 0.000186147 -0.000589858 0.000993296 5 6 -0.001128858 0.001113058 -0.000473688 6 6 -0.000798953 -0.001677066 -0.000140878 7 1 -0.000693838 -0.000436032 -0.000869610 8 1 0.000888041 -0.001030049 0.000021271 9 1 -0.000045986 0.000205583 -0.000048948 10 1 0.000209407 0.000471079 -0.000037007 11 1 0.000558351 -0.000157753 -0.000088096 12 1 0.000341422 -0.000129458 0.000200998 13 1 0.000628151 0.000076385 -0.000271000 14 1 0.000240925 0.000466008 0.000233915 15 1 -0.000959824 -0.000262513 -0.000807005 16 1 0.000916812 -0.000789831 -0.000186780 ------------------------------------------------------------------- Cartesian Forces: Max 0.004729161 RMS 0.001430502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003463531 RMS 0.000632185 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -9.41D-05 DEPred=-9.16D-05 R= 1.03D+00 SS= 1.41D+00 RLast= 2.00D-01 DXNew= 1.4270D+00 5.9983D-01 Trust test= 1.03D+00 RLast= 2.00D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00251 0.02151 0.02151 0.02152 0.02156 Eigenvalues --- 0.02158 0.02164 0.02274 0.04151 0.05556 Eigenvalues --- 0.05582 0.06707 0.07804 0.09812 0.10331 Eigenvalues --- 0.13053 0.13123 0.15417 0.15998 0.16000 Eigenvalues --- 0.16001 0.16053 0.16312 0.21553 0.22025 Eigenvalues --- 0.22063 0.24787 0.33722 0.34255 0.37038 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37239 Eigenvalues --- 0.37242 0.39462 0.43592 0.46422 0.46503 Eigenvalues --- 0.50469 0.84886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.08019249D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93957 0.38153 -0.32110 Iteration 1 RMS(Cart)= 0.01923229 RMS(Int)= 0.00015129 Iteration 2 RMS(Cart)= 0.00020620 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95414 -0.00346 0.00217 -0.00374 -0.00157 2.95257 R2 2.85368 -0.00082 -0.00003 -0.00227 -0.00230 2.85138 R3 2.04605 0.00087 -0.00059 0.00089 0.00031 2.04636 R4 2.05080 0.00077 -0.00044 0.00084 0.00040 2.05120 R5 2.85578 -0.00103 0.00012 -0.00237 -0.00224 2.85354 R6 2.05069 0.00074 -0.00046 0.00073 0.00027 2.05096 R7 2.04424 0.00088 -0.00054 0.00099 0.00045 2.04468 R8 2.48624 0.00130 -0.00088 0.00098 0.00011 2.48635 R9 2.03537 0.00001 -0.00016 0.00051 0.00035 2.03572 R10 2.02837 0.00006 -0.00008 -0.00003 -0.00011 2.02826 R11 2.02972 0.00023 -0.00013 0.00019 0.00006 2.02978 R12 2.48648 0.00109 -0.00079 0.00086 0.00007 2.48655 R13 2.02847 0.00003 -0.00005 -0.00007 -0.00012 2.02834 R14 2.03033 0.00029 -0.00020 0.00025 0.00006 2.03039 R15 2.03083 0.00004 -0.00017 0.00067 0.00050 2.03133 A1 1.94385 0.00041 -0.00068 0.00235 0.00167 1.94552 A2 1.90206 0.00023 -0.00085 0.00063 -0.00022 1.90183 A3 1.89272 0.00010 -0.00049 0.00033 -0.00017 1.89255 A4 1.91549 -0.00013 -0.00002 0.00020 0.00017 1.91566 A5 1.91866 -0.00012 0.00008 -0.00037 -0.00029 1.91837 A6 1.89009 -0.00051 0.00205 -0.00329 -0.00124 1.88885 A7 1.94793 0.00014 -0.00035 0.00164 0.00128 1.94921 A8 1.88729 0.00037 -0.00104 0.00137 0.00032 1.88761 A9 1.90026 0.00017 -0.00050 0.00040 -0.00010 1.90016 A10 1.90517 -0.00010 0.00009 -0.00026 -0.00017 1.90500 A11 1.92538 0.00001 -0.00025 0.00037 0.00012 1.92550 A12 1.89677 -0.00059 0.00212 -0.00365 -0.00153 1.89524 A13 2.17748 0.00078 -0.00079 0.00101 0.00022 2.17771 A14 2.01405 -0.00036 0.00043 0.00025 0.00067 2.01472 A15 2.09163 -0.00043 0.00037 -0.00126 -0.00089 2.09074 A16 2.12581 0.00015 -0.00027 -0.00003 -0.00030 2.12551 A17 2.12244 0.00038 -0.00063 0.00072 0.00010 2.12254 A18 2.03486 -0.00053 0.00091 -0.00064 0.00027 2.03513 A19 2.12535 0.00010 -0.00021 -0.00029 -0.00050 2.12485 A20 2.12510 0.00042 -0.00068 0.00092 0.00024 2.12534 A21 2.03261 -0.00051 0.00090 -0.00053 0.00038 2.03299 A22 2.16628 0.00108 -0.00085 0.00189 0.00104 2.16732 A23 2.02103 -0.00058 0.00045 -0.00067 -0.00022 2.02081 A24 2.09569 -0.00050 0.00041 -0.00123 -0.00082 2.09487 D1 1.17699 0.00000 -0.00058 -0.00054 -0.00113 1.17587 D2 -3.01047 0.00019 -0.00136 0.00101 -0.00035 -3.01081 D3 -0.95253 -0.00022 0.00031 -0.00236 -0.00205 -0.95458 D4 -2.99049 0.00025 -0.00162 0.00162 0.00000 -2.99048 D5 -0.89476 0.00044 -0.00240 0.00318 0.00078 -0.89398 D6 1.16318 0.00004 -0.00074 -0.00019 -0.00092 1.16226 D7 -0.93648 -0.00017 0.00008 -0.00177 -0.00170 -0.93817 D8 1.15925 0.00002 -0.00070 -0.00022 -0.00092 1.15833 D9 -3.06600 -0.00039 0.00097 -0.00358 -0.00262 -3.06862 D10 2.00486 0.00020 0.00932 0.02396 0.03328 2.03814 D11 -1.11593 0.00029 0.00920 0.02418 0.03338 -1.08255 D12 -0.10299 -0.00027 0.01086 0.02151 0.03236 -0.07062 D13 3.05941 -0.00018 0.01073 0.02173 0.03246 3.09187 D14 -2.18008 0.00051 0.00831 0.02565 0.03396 -2.14613 D15 0.98232 0.00061 0.00819 0.02587 0.03406 1.01637 D16 -2.00386 0.00001 -0.00659 -0.01344 -0.02003 -2.02389 D17 1.13191 -0.00008 -0.00611 -0.01409 -0.02020 1.11170 D18 2.19415 -0.00046 -0.00513 -0.01599 -0.02112 2.17303 D19 -0.95327 -0.00055 -0.00466 -0.01664 -0.02130 -0.97456 D20 0.11112 0.00033 -0.00763 -0.01157 -0.01920 0.09192 D21 -3.03629 0.00024 -0.00715 -0.01222 -0.01938 -3.05567 D22 -3.14037 -0.00038 -0.00323 0.00062 -0.00261 3.14020 D23 -0.01231 0.00019 0.00227 0.00549 0.00776 -0.00456 D24 0.00729 -0.00029 -0.00373 0.00130 -0.00243 0.00485 D25 3.13535 0.00029 0.00177 0.00616 0.00793 -3.13991 D26 -3.13320 0.00048 0.00462 -0.00015 0.00447 -3.12873 D27 -0.01325 0.00039 0.00476 -0.00038 0.00438 -0.00888 D28 0.02619 -0.00032 -0.00342 -0.00636 -0.00978 0.01640 D29 -3.13705 -0.00042 -0.00329 -0.00659 -0.00988 3.13625 Item Value Threshold Converged? Maximum Force 0.003464 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.061088 0.001800 NO RMS Displacement 0.019223 0.001200 NO Predicted change in Energy=-4.925758D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018932 1.455600 -0.142547 2 6 0 0.770795 0.651256 0.966021 3 6 0 0.435908 1.159268 2.348034 4 6 0 1.298480 1.711426 3.173990 5 6 0 1.106858 3.398958 -1.273314 6 6 0 0.510968 2.879832 -0.221257 7 1 0 0.167118 0.963869 -1.095901 8 1 0 0.474594 -0.389944 0.888003 9 1 0 -0.594162 1.050400 2.643974 10 1 0 1.007187 2.057635 4.147274 11 1 0 1.452113 4.415226 -1.282616 12 1 0 0.365947 3.474139 0.662625 13 1 0 1.270633 2.829101 -2.169334 14 1 0 2.331813 1.835847 2.908541 15 1 0 -1.042438 1.443129 0.084466 16 1 0 1.835714 0.721198 0.787758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562431 0.000000 3 C 2.542572 1.510028 0.000000 4 C 3.564002 2.505501 1.315718 0.000000 5 C 2.497772 3.560538 4.310516 4.760567 0.000000 6 C 1.508885 2.538443 3.093094 3.676010 1.315828 7 H 1.082886 2.171100 3.459930 4.480043 2.616152 8 H 2.162335 1.085320 2.129142 3.212520 4.407588 9 H 2.881799 2.199534 1.077254 2.073636 4.873843 10 H 4.443158 3.486281 2.090619 1.073310 5.584967 11 H 3.480396 4.437120 4.981521 5.214928 1.073354 12 H 2.200732 2.867859 2.864283 3.206825 2.074238 13 H 2.749751 3.850104 4.887916 5.459037 1.074435 14 H 3.847485 2.759242 2.089589 1.074113 4.629443 15 H 1.085448 2.166107 2.718422 3.885491 3.207540 16 H 2.169219 1.081999 2.141454 2.638801 3.456826 6 7 8 9 10 6 C 0.000000 7 H 2.134046 0.000000 8 H 3.453002 2.421410 0.000000 9 H 3.574588 3.817551 2.510033 0.000000 10 H 4.472841 5.421524 4.110614 2.416351 0.000000 11 H 2.090376 3.687539 5.362536 5.561241 5.936320 12 H 1.074932 3.071384 3.872175 3.274456 3.815815 13 H 2.091571 2.418491 4.510348 5.459778 6.368995 14 H 3.768423 4.634847 3.533551 3.041094 1.827097 15 H 2.137909 1.756696 2.511417 2.627978 4.591839 16 H 2.726310 2.528097 1.759925 3.075420 3.709295 11 12 13 14 15 11 H 0.000000 12 H 2.418546 0.000000 13 H 1.826198 3.042125 0.000000 14 H 4.999286 3.404814 5.281806 0.000000 15 H 4.114008 2.538271 3.514375 4.417600 0.000000 16 H 4.251993 3.123228 3.675182 2.446687 3.049518 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 -0.705456 -0.971659 0.271047 2 6 0 0.655688 -0.916867 -0.494116 3 6 0 1.697240 -0.139970 0.275159 4 6 0 2.246468 0.984494 -0.131097 5 6 0 -2.504865 0.695859 -0.198395 6 6 0 -1.349032 0.390720 0.351463 7 1 0 -1.368145 -1.660095 -0.238405 8 1 0 1.004374 -1.934649 -0.637151 9 1 0 1.983670 -0.563557 1.223320 10 1 0 2.983225 1.498349 0.456386 11 1 0 -2.921546 1.682413 -0.126452 12 1 0 -0.791713 1.140452 0.883230 13 1 0 -3.082781 -0.029976 -0.740233 14 1 0 1.981521 1.433375 -1.070261 15 1 0 -0.522298 -1.353602 1.270432 16 1 0 0.493436 -0.468171 -1.465233 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8574918 1.9596971 1.6796051 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8473214406 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692559513 A.U. after 10 cycles Convg = 0.4464D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003492862 -0.000811387 0.004439839 2 6 -0.004001645 0.003636223 -0.001857197 3 6 -0.000014216 -0.000809306 -0.001250625 4 6 -0.000041480 0.000201649 0.000595274 5 6 -0.000108648 0.000665720 0.000020661 6 6 -0.000537273 -0.000985280 -0.000056646 7 1 -0.000733088 -0.000349021 -0.000828236 8 1 0.000774981 -0.000952547 -0.000019178 9 1 0.000085046 -0.000029781 -0.000067592 10 1 0.000299100 0.000263539 0.000099742 11 1 0.000250644 -0.000010014 -0.000280962 12 1 0.000090849 -0.000156292 0.000017780 13 1 0.000199585 0.000249524 -0.000422497 14 1 0.000309345 0.000115168 0.000405674 15 1 -0.000913626 -0.000239273 -0.000718449 16 1 0.000847563 -0.000788920 -0.000077586 ------------------------------------------------------------------- Cartesian Forces: Max 0.004439839 RMS 0.001259200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003220873 RMS 0.000570129 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -6.48D-05 DEPred=-4.93D-05 R= 1.31D+00 SS= 1.41D+00 RLast= 9.75D-02 DXNew= 1.4270D+00 2.9242D-01 Trust test= 1.31D+00 RLast= 9.75D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.02150 0.02151 0.02152 0.02155 Eigenvalues --- 0.02160 0.02164 0.02455 0.05078 0.05546 Eigenvalues --- 0.05586 0.06704 0.07019 0.09827 0.10042 Eigenvalues --- 0.13068 0.13220 0.15675 0.15999 0.16000 Eigenvalues --- 0.16002 0.16052 0.16288 0.21585 0.22023 Eigenvalues --- 0.22099 0.24143 0.33719 0.34339 0.36222 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37245 Eigenvalues --- 0.37248 0.37642 0.39528 0.46424 0.46501 Eigenvalues --- 0.49133 0.81875 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.94035637D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.69765 -1.47045 -0.92848 0.70128 Iteration 1 RMS(Cart)= 0.03684663 RMS(Int)= 0.00052779 Iteration 2 RMS(Cart)= 0.00076537 RMS(Int)= 0.00001265 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001265 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95257 -0.00322 -0.00666 -0.00422 -0.01088 2.94168 R2 2.85138 -0.00022 -0.00400 0.00053 -0.00347 2.84791 R3 2.04636 0.00079 0.00166 0.00049 0.00214 2.04850 R4 2.05120 0.00075 0.00158 0.00074 0.00231 2.05351 R5 2.85354 -0.00043 -0.00417 0.00034 -0.00382 2.84972 R6 2.05096 0.00070 0.00138 0.00053 0.00191 2.05286 R7 2.04468 0.00080 0.00183 0.00053 0.00236 2.04704 R8 2.48635 0.00131 0.00217 -0.00137 0.00079 2.48714 R9 2.03572 -0.00010 0.00091 -0.00077 0.00015 2.03586 R10 2.02826 0.00009 -0.00003 0.00015 0.00012 2.02838 R11 2.02978 0.00021 0.00037 0.00009 0.00046 2.03024 R12 2.48655 0.00106 0.00192 -0.00160 0.00032 2.48688 R13 2.02834 0.00007 -0.00011 0.00020 0.00008 2.02842 R14 2.03039 0.00025 0.00048 0.00001 0.00049 2.03088 R15 2.03133 -0.00008 0.00120 -0.00075 0.00044 2.03177 A1 1.94552 0.00020 0.00414 0.00030 0.00444 1.94995 A2 1.90183 0.00031 0.00118 0.00224 0.00342 1.90525 A3 1.89255 0.00016 0.00060 0.00129 0.00188 1.89444 A4 1.91566 -0.00010 0.00030 0.00036 0.00065 1.91631 A5 1.91837 -0.00006 -0.00048 -0.00139 -0.00187 1.91649 A6 1.88885 -0.00052 -0.00606 -0.00286 -0.00892 1.87992 A7 1.94921 0.00002 0.00286 0.00068 0.00353 1.95275 A8 1.88761 0.00033 0.00251 0.00057 0.00308 1.89069 A9 1.90016 0.00025 0.00075 0.00231 0.00306 1.90322 A10 1.90500 -0.00004 -0.00036 -0.00029 -0.00066 1.90434 A11 1.92550 -0.00001 0.00068 -0.00072 -0.00004 1.92546 A12 1.89524 -0.00057 -0.00672 -0.00263 -0.00935 1.88588 A13 2.17771 0.00083 0.00197 0.00143 0.00341 2.18112 A14 2.01472 -0.00047 0.00030 -0.00127 -0.00097 2.01376 A15 2.09074 -0.00036 -0.00229 -0.00015 -0.00244 2.08830 A16 2.12551 0.00019 0.00003 0.00048 0.00048 2.12599 A17 2.12254 0.00037 0.00137 0.00069 0.00204 2.12457 A18 2.03513 -0.00057 -0.00131 -0.00118 -0.00252 2.03262 A19 2.12485 0.00016 -0.00045 0.00049 -0.00001 2.12483 A20 2.12534 0.00039 0.00172 0.00062 0.00229 2.12763 A21 2.03299 -0.00055 -0.00111 -0.00111 -0.00227 2.03072 A22 2.16732 0.00104 0.00360 0.00136 0.00495 2.17228 A23 2.02081 -0.00061 -0.00137 -0.00103 -0.00240 2.01841 A24 2.09487 -0.00042 -0.00223 -0.00027 -0.00250 2.09237 D1 1.17587 0.00000 -0.00094 -0.00040 -0.00134 1.17453 D2 -3.01081 0.00018 0.00200 0.00003 0.00203 -3.00879 D3 -0.95458 -0.00018 -0.00419 -0.00152 -0.00571 -0.96029 D4 -2.99048 0.00021 0.00291 0.00175 0.00466 -2.98582 D5 -0.89398 0.00039 0.00585 0.00217 0.00802 -0.88596 D6 1.16226 0.00004 -0.00034 0.00062 0.00028 1.16254 D7 -0.93817 -0.00015 -0.00335 0.00030 -0.00305 -0.94122 D8 1.15833 0.00003 -0.00041 0.00072 0.00031 1.15865 D9 -3.06862 -0.00032 -0.00660 -0.00082 -0.00743 -3.07604 D10 2.03814 0.00018 0.04272 0.01668 0.05940 2.09754 D11 -1.08255 0.00019 0.04263 0.01325 0.05588 -1.02667 D12 -0.07062 -0.00027 0.03831 0.01342 0.05174 -0.01889 D13 3.09187 -0.00027 0.03822 0.00999 0.04821 3.14009 D14 -2.14613 0.00046 0.04583 0.01756 0.06340 -2.08273 D15 1.01637 0.00047 0.04574 0.01413 0.05987 1.07625 D16 -2.02389 0.00000 -0.02397 -0.00852 -0.03249 -2.05638 D17 1.11170 -0.00003 -0.02482 -0.00652 -0.03134 1.08036 D18 2.17303 -0.00040 -0.02865 -0.00947 -0.03811 2.13492 D19 -0.97456 -0.00043 -0.02949 -0.00747 -0.03696 -1.01152 D20 0.09192 0.00033 -0.02061 -0.00562 -0.02624 0.06568 D21 -3.05567 0.00030 -0.02146 -0.00362 -0.02508 -3.08076 D22 3.14020 -0.00013 0.00414 -0.00791 -0.00377 3.13643 D23 -0.00456 -0.00012 0.00794 -0.01244 -0.00450 -0.00906 D24 0.00485 -0.00010 0.00501 -0.00998 -0.00497 -0.00012 D25 -3.13991 -0.00008 0.00881 -0.01452 -0.00571 3.13757 D26 -3.12873 0.00011 -0.00439 0.00623 0.00184 -3.12689 D27 -0.00888 0.00011 -0.00428 0.00980 0.00551 -0.00337 D28 0.01640 0.00004 -0.00855 0.00694 -0.00160 0.01480 D29 3.13625 0.00004 -0.00844 0.01051 0.00207 3.13832 Item Value Threshold Converged? Maximum Force 0.003221 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.125572 0.001800 NO RMS Displacement 0.036789 0.001200 NO Predicted change in Energy=-5.630519D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039939 1.453341 -0.143167 2 6 0 0.775559 0.657339 0.974184 3 6 0 0.431327 1.170783 2.349668 4 6 0 1.292292 1.692869 3.197242 5 6 0 1.078614 3.410679 -1.299693 6 6 0 0.530148 2.875807 -0.229672 7 1 0 0.190952 0.954528 -1.093682 8 1 0 0.481914 -0.385930 0.900211 9 1 0 -0.607295 1.092896 2.625066 10 1 0 0.990180 2.047497 4.164244 11 1 0 1.425108 4.426572 -1.308839 12 1 0 0.423200 3.460177 0.666461 13 1 0 1.204183 2.855609 -2.211342 14 1 0 2.335929 1.783341 2.958749 15 1 0 -1.025613 1.443384 0.069796 16 1 0 1.844023 0.718047 0.806492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556673 0.000000 3 C 2.539144 1.508004 0.000000 4 C 3.575486 2.506256 1.316137 0.000000 5 C 2.499514 3.583747 4.330584 4.818605 0.000000 6 C 1.507049 2.535960 3.093520 3.704584 1.315998 7 H 1.084019 2.169368 3.458498 4.491117 2.619744 8 H 2.160301 1.086329 2.127637 3.202260 4.428304 9 H 2.865649 2.197136 1.077333 2.072628 4.859850 10 H 4.450817 3.486414 2.091323 1.073371 5.632113 11 H 3.481032 4.454349 4.997243 5.272147 1.073396 12 H 2.197676 2.841611 2.841581 3.206798 2.073109 13 H 2.756658 3.894058 4.923288 5.532857 1.074697 14 H 3.873287 2.764260 2.091343 1.074356 4.728996 15 H 1.086671 2.163332 2.719339 3.900750 3.189596 16 H 2.167309 1.083246 2.140578 2.640146 3.503161 6 7 8 9 10 6 C 0.000000 7 H 2.133748 0.000000 8 H 3.452230 2.420145 0.000000 9 H 3.552756 3.805973 2.519608 0.000000 10 H 4.494911 5.429469 4.102903 2.415008 0.000000 11 H 2.090557 3.691140 5.378633 5.542532 5.983627 12 H 1.075165 3.070883 3.853652 3.240690 3.814659 13 H 2.093263 2.426913 4.550935 5.457055 6.430159 14 H 3.823657 4.659405 3.518620 3.041484 1.825934 15 H 2.135862 1.752910 2.511697 2.612898 4.603573 16 H 2.730537 2.529670 1.755816 3.075172 3.710928 11 12 13 14 15 11 H 0.000000 12 H 2.416515 0.000000 13 H 1.825169 3.042562 0.000000 14 H 5.101820 3.424163 5.400041 0.000000 15 H 4.099521 2.553923 3.488547 4.445400 0.000000 16 H 4.289903 3.091541 3.753117 2.451333 3.050188 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 -0.707163 -0.960461 0.261528 2 6 0 0.659598 -0.914921 -0.482190 3 6 0 1.693415 -0.133588 0.289055 4 6 0 2.278382 0.966606 -0.134743 5 6 0 -2.531899 0.688119 -0.185793 6 6 0 -1.353634 0.399441 0.324311 7 1 0 -1.365228 -1.656738 -0.245667 8 1 0 1.010398 -1.934440 -0.614968 9 1 0 1.945331 -0.531941 1.257816 10 1 0 3.005977 1.485572 0.459736 11 1 0 -2.945704 1.676822 -0.127391 12 1 0 -0.778863 1.165841 0.812419 13 1 0 -3.132255 -0.051674 -0.683037 14 1 0 2.055117 1.390867 -1.096198 15 1 0 -0.540793 -1.335885 1.267626 16 1 0 0.513823 -0.479601 -1.463347 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9955984 1.9316278 1.6618195 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6930583020 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692646662 A.U. after 10 cycles Convg = 0.9574D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000723720 -0.001155556 0.001608407 2 6 -0.000987866 0.000811380 -0.001522215 3 6 -0.000332325 0.000036194 0.000212297 4 6 0.000096254 0.000098361 0.000259035 5 6 0.000210594 0.000200149 -0.000121070 6 6 0.000051117 0.000404633 0.000171873 7 1 -0.000234953 -0.000032096 -0.000209166 8 1 0.000172380 -0.000298196 -0.000051049 9 1 0.000002182 0.000066903 -0.000150651 10 1 0.000157927 -0.000078416 0.000131622 11 1 -0.000102016 0.000087740 -0.000212210 12 1 0.000100917 -0.000172110 0.000032774 13 1 0.000161865 0.000071902 -0.000107814 14 1 0.000058916 0.000262817 0.000057507 15 1 -0.000310546 -0.000062327 -0.000164788 16 1 0.000231833 -0.000241379 0.000065448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608407 RMS 0.000449506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001336512 RMS 0.000257545 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -8.71D-05 DEPred=-5.63D-05 R= 1.55D+00 SS= 1.41D+00 RLast= 1.62D-01 DXNew= 1.4270D+00 4.8588D-01 Trust test= 1.55D+00 RLast= 1.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.02142 0.02151 0.02153 0.02155 Eigenvalues --- 0.02159 0.02163 0.02628 0.05129 0.05497 Eigenvalues --- 0.05518 0.06151 0.06682 0.09720 0.09881 Eigenvalues --- 0.13106 0.13246 0.15861 0.15967 0.16000 Eigenvalues --- 0.16001 0.16003 0.16080 0.21629 0.21990 Eigenvalues --- 0.22049 0.22983 0.32800 0.33727 0.34475 Eigenvalues --- 0.37195 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37245 0.37256 0.39512 0.46434 0.46497 Eigenvalues --- 0.49341 0.77009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.23383706D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89497 0.74209 -0.61268 -0.46710 0.44271 Iteration 1 RMS(Cart)= 0.00293153 RMS(Int)= 0.00000770 Iteration 2 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000554 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000554 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94168 -0.00134 -0.00331 -0.00143 -0.00474 2.93695 R2 2.84791 0.00071 -0.00097 0.00194 0.00097 2.84888 R3 2.04850 0.00017 0.00087 -0.00017 0.00070 2.04920 R4 2.05351 0.00027 0.00067 0.00028 0.00095 2.05446 R5 2.84972 0.00060 -0.00114 0.00182 0.00068 2.85040 R6 2.05286 0.00024 0.00067 0.00015 0.00082 2.05369 R7 2.04704 0.00021 0.00085 -0.00005 0.00080 2.04784 R8 2.48714 0.00061 0.00115 -0.00038 0.00076 2.48790 R9 2.03586 -0.00005 0.00044 -0.00057 -0.00013 2.03574 R10 2.02838 0.00005 0.00005 0.00009 0.00014 2.02852 R11 2.03024 0.00007 0.00019 0.00001 0.00020 2.03044 R12 2.48688 0.00062 0.00106 -0.00031 0.00075 2.48762 R13 2.02842 0.00005 0.00000 0.00015 0.00015 2.02857 R14 2.03088 0.00007 0.00028 -0.00006 0.00022 2.03111 R15 2.03177 -0.00008 0.00052 -0.00068 -0.00017 2.03160 A1 1.94995 -0.00009 0.00163 -0.00103 0.00060 1.95055 A2 1.90525 0.00016 0.00085 0.00096 0.00181 1.90706 A3 1.89444 0.00008 0.00050 0.00059 0.00109 1.89553 A4 1.91631 -0.00003 0.00009 -0.00024 -0.00016 1.91615 A5 1.91649 0.00005 -0.00021 -0.00005 -0.00027 1.91623 A6 1.87992 -0.00016 -0.00301 -0.00020 -0.00320 1.87672 A7 1.95275 -0.00021 0.00098 -0.00095 0.00002 1.95277 A8 1.89069 0.00014 0.00152 -0.00008 0.00144 1.89213 A9 1.90322 0.00017 0.00041 0.00124 0.00165 1.90487 A10 1.90434 0.00007 -0.00026 0.00037 0.00011 1.90445 A11 1.92546 0.00002 0.00047 -0.00057 -0.00011 1.92535 A12 1.88588 -0.00018 -0.00323 0.00002 -0.00321 1.88267 A13 2.18112 0.00027 0.00095 0.00050 0.00146 2.18257 A14 2.01376 -0.00024 -0.00011 -0.00108 -0.00119 2.01257 A15 2.08830 -0.00003 -0.00085 0.00058 -0.00027 2.08803 A16 2.12599 0.00009 0.00017 0.00040 0.00055 2.12654 A17 2.12457 0.00013 0.00081 0.00016 0.00096 2.12554 A18 2.03262 -0.00022 -0.00094 -0.00055 -0.00151 2.03111 A19 2.12483 0.00010 0.00001 0.00057 0.00056 2.12539 A20 2.12763 0.00012 0.00096 0.00003 0.00097 2.12860 A21 2.03072 -0.00023 -0.00090 -0.00060 -0.00153 2.02919 A22 2.17228 0.00030 0.00134 0.00028 0.00162 2.17390 A23 2.01841 -0.00026 -0.00050 -0.00078 -0.00128 2.01713 A24 2.09237 -0.00004 -0.00086 0.00053 -0.00033 2.09204 D1 1.17453 0.00003 0.00040 0.00058 0.00099 1.17552 D2 -3.00879 0.00007 0.00168 0.00040 0.00208 -3.00670 D3 -0.96029 0.00002 -0.00111 0.00107 -0.00004 -0.96033 D4 -2.98582 0.00003 0.00215 0.00027 0.00242 -2.98341 D5 -0.88596 0.00008 0.00342 0.00009 0.00351 -0.88244 D6 1.16254 0.00003 0.00064 0.00076 0.00140 1.16393 D7 -0.94122 -0.00003 -0.00069 0.00090 0.00021 -0.94102 D8 1.15865 0.00002 0.00058 0.00072 0.00130 1.15995 D9 -3.07604 -0.00003 -0.00220 0.00139 -0.00082 -3.07686 D10 2.09754 0.00003 -0.00196 0.00543 0.00347 2.10101 D11 -1.02667 0.00003 -0.00102 0.00388 0.00286 -1.02381 D12 -0.01889 -0.00009 -0.00417 0.00506 0.00089 -0.01800 D13 3.14009 -0.00009 -0.00322 0.00350 0.00028 3.14036 D14 -2.08273 0.00011 -0.00042 0.00547 0.00506 -2.07767 D15 1.07625 0.00010 0.00053 0.00392 0.00445 1.08069 D16 -2.05638 0.00004 0.00243 -0.00143 0.00100 -2.05538 D17 1.08036 0.00004 0.00123 -0.00056 0.00068 1.08104 D18 2.13492 -0.00004 0.00010 -0.00098 -0.00087 2.13404 D19 -1.01152 -0.00005 -0.00109 -0.00011 -0.00120 -1.01272 D20 0.06568 0.00013 0.00394 -0.00089 0.00304 0.06873 D21 -3.08076 0.00012 0.00274 -0.00002 0.00272 -3.07804 D22 3.13643 0.00012 0.00226 0.00073 0.00299 3.13942 D23 -0.00906 0.00017 0.00246 0.00326 0.00571 -0.00334 D24 -0.00012 0.00013 0.00350 -0.00017 0.00333 0.00321 D25 3.13757 0.00018 0.00370 0.00236 0.00606 -3.13955 D26 -3.12689 -0.00016 -0.00255 -0.00204 -0.00459 -3.13148 D27 -0.00337 -0.00016 -0.00353 -0.00044 -0.00396 -0.00733 D28 0.01480 -0.00008 -0.00172 -0.00160 -0.00332 0.01148 D29 3.13832 -0.00008 -0.00269 0.00000 -0.00269 3.13563 Item Value Threshold Converged? Maximum Force 0.001337 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.012078 0.001800 NO RMS Displacement 0.002932 0.001200 NO Predicted change in Energy=-9.921701D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041039 1.452662 -0.141758 2 6 0 0.774806 0.656987 0.973555 3 6 0 0.431120 1.170555 2.349525 4 6 0 1.291334 1.693019 3.198256 5 6 0 1.078491 3.411511 -1.300856 6 6 0 0.533156 2.874933 -0.229603 7 1 0 0.188427 0.953782 -1.093229 8 1 0 0.481815 -0.386938 0.899853 9 1 0 -0.607636 1.092479 2.624102 10 1 0 0.989192 2.044942 4.166319 11 1 0 1.422347 4.428370 -1.311129 12 1 0 0.429592 3.458079 0.667616 13 1 0 1.203456 2.857937 -2.213636 14 1 0 2.334525 1.789258 2.959593 15 1 0 -1.025174 1.444498 0.070527 16 1 0 1.843969 0.714866 0.806583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554167 0.000000 3 C 2.537368 1.508366 0.000000 4 C 3.574451 2.507879 1.316541 0.000000 5 C 2.501381 3.585048 4.332003 4.820843 0.000000 6 C 1.507564 2.534810 3.093092 3.704318 1.316392 7 H 1.084390 2.168760 3.458098 4.492183 2.622166 8 H 2.159482 1.086764 2.128357 3.203778 4.430277 9 H 2.863650 2.196613 1.077266 2.072773 4.860682 10 H 4.450765 3.487997 2.092065 1.073446 5.636087 11 H 3.482855 4.456727 4.999628 5.275781 1.073474 12 H 2.197216 2.838817 2.839293 3.203463 2.073191 13 H 2.760198 3.896936 4.926074 5.536545 1.074815 14 H 3.871919 2.767510 2.092350 1.074463 4.728716 15 H 1.087171 2.162305 2.718394 3.900084 3.189865 16 H 2.166622 1.083668 2.141136 2.642401 3.507015 6 7 8 9 10 6 C 0.000000 7 H 2.134364 0.000000 8 H 3.452261 2.419913 0.000000 9 H 3.552771 3.804143 2.519645 0.000000 10 H 4.496775 5.430901 4.103811 2.415673 0.000000 11 H 2.091298 3.693617 5.381471 5.543919 5.989222 12 H 1.075076 3.070869 3.852378 3.240330 3.814581 13 H 2.094273 2.431338 4.554536 5.458993 6.435114 14 H 3.820287 4.661451 3.522909 3.042099 1.825234 15 H 2.136496 1.751559 2.512560 2.611321 4.603663 16 H 2.730897 2.531241 1.754460 3.075115 3.713161 11 12 13 14 15 11 H 0.000000 12 H 2.417118 0.000000 13 H 1.824471 3.043132 0.000000 14 H 5.102553 3.415683 5.402194 0.000000 15 H 4.099125 2.554871 3.490273 4.444451 0.000000 16 H 4.295647 3.089497 3.758289 2.455691 3.050594 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 -0.705358 -0.960163 0.261328 2 6 0 0.659051 -0.915744 -0.481537 3 6 0 1.693403 -0.133463 0.288735 4 6 0 2.278830 0.967170 -0.134540 5 6 0 -2.533646 0.687704 -0.184544 6 6 0 -1.353200 0.399756 0.321936 7 1 0 -1.364415 -1.658636 -0.242338 8 1 0 1.010566 -1.935396 -0.614965 9 1 0 1.945119 -0.532011 1.257395 10 1 0 3.008615 1.484575 0.458749 11 1 0 -2.949156 1.675630 -0.123708 12 1 0 -0.776819 1.167197 0.806297 13 1 0 -3.135693 -0.051770 -0.680473 14 1 0 2.052559 1.395689 -1.093520 15 1 0 -0.539876 -1.334304 1.268590 16 1 0 0.514625 -0.482530 -1.464290 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9971162 1.9311548 1.6609631 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6784604651 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692658034 A.U. after 9 cycles Convg = 0.6297D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086838 -0.000692640 0.000310471 2 6 -0.000028293 0.000086532 -0.000772619 3 6 -0.000065414 0.000105324 0.000507684 4 6 -0.000056433 0.000136306 -0.000157180 5 6 -0.000041904 -0.000085155 0.000036467 6 6 0.000138069 0.000506250 -0.000127405 7 1 -0.000003913 0.000048581 -0.000002204 8 1 -0.000014424 0.000017189 0.000070300 9 1 -0.000015920 -0.000087633 0.000001250 10 1 0.000000964 -0.000025006 0.000007368 11 1 0.000012101 -0.000004993 0.000005067 12 1 0.000000095 -0.000033016 0.000037627 13 1 -0.000021385 0.000006777 -0.000005259 14 1 0.000014282 -0.000076948 0.000027354 15 1 0.000009204 0.000095922 -0.000010686 16 1 -0.000013866 0.000002512 0.000071764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772619 RMS 0.000196411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000399312 RMS 0.000087961 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.14D-05 DEPred=-9.92D-06 R= 1.15D+00 SS= 1.41D+00 RLast= 1.82D-02 DXNew= 1.4270D+00 5.4684D-02 Trust test= 1.15D+00 RLast= 1.82D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.01976 0.02152 0.02154 0.02155 Eigenvalues --- 0.02160 0.02175 0.03293 0.05053 0.05392 Eigenvalues --- 0.05501 0.06000 0.06674 0.09165 0.09893 Eigenvalues --- 0.13102 0.13256 0.15357 0.15998 0.16000 Eigenvalues --- 0.16002 0.16010 0.16098 0.21483 0.21955 Eigenvalues --- 0.22032 0.23490 0.31641 0.33722 0.34609 Eigenvalues --- 0.37109 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37247 0.37270 0.39525 0.43811 0.46442 Eigenvalues --- 0.46511 0.77170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.01793539D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03551 0.03296 -0.17878 0.08797 0.02234 Iteration 1 RMS(Cart)= 0.00140935 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93695 -0.00034 -0.00091 -0.00064 -0.00156 2.93539 R2 2.84888 0.00040 0.00009 0.00088 0.00097 2.84985 R3 2.04920 -0.00002 0.00017 -0.00009 0.00008 2.04928 R4 2.05446 -0.00001 0.00016 -0.00003 0.00013 2.05459 R5 2.85040 0.00040 0.00003 0.00089 0.00092 2.85132 R6 2.05369 -0.00002 0.00015 -0.00005 0.00010 2.05378 R7 2.04784 -0.00002 0.00017 -0.00008 0.00008 2.04792 R8 2.48790 -0.00009 0.00005 -0.00011 -0.00006 2.48784 R9 2.03574 0.00002 -0.00003 0.00008 0.00006 2.03579 R10 2.02852 0.00000 0.00003 -0.00002 0.00002 2.02853 R11 2.03044 0.00000 0.00004 0.00001 0.00004 2.03048 R12 2.48762 -0.00008 0.00002 -0.00007 -0.00005 2.48757 R13 2.02857 0.00000 0.00003 -0.00001 0.00002 2.02859 R14 2.03111 0.00000 0.00005 0.00000 0.00004 2.03115 R15 2.03160 0.00001 -0.00003 0.00005 0.00003 2.03163 A1 1.95055 0.00005 0.00018 0.00016 0.00034 1.95089 A2 1.90706 0.00003 0.00039 0.00034 0.00073 1.90779 A3 1.89553 0.00002 0.00023 0.00023 0.00047 1.89600 A4 1.91615 -0.00005 0.00003 -0.00052 -0.00049 1.91566 A5 1.91623 -0.00006 -0.00015 -0.00047 -0.00062 1.91560 A6 1.87672 0.00001 -0.00071 0.00028 -0.00044 1.87628 A7 1.95277 0.00002 0.00012 -0.00005 0.00007 1.95284 A8 1.89213 0.00006 0.00030 0.00046 0.00076 1.89288 A9 1.90487 0.00002 0.00032 0.00025 0.00057 1.90544 A10 1.90445 -0.00008 -0.00005 -0.00073 -0.00078 1.90366 A11 1.92535 -0.00002 0.00000 -0.00019 -0.00019 1.92516 A12 1.88267 0.00001 -0.00071 0.00027 -0.00043 1.88224 A13 2.18257 -0.00005 0.00029 -0.00028 0.00001 2.18259 A14 2.01257 -0.00001 -0.00020 -0.00012 -0.00032 2.01225 A15 2.08803 0.00006 -0.00009 0.00039 0.00030 2.08834 A16 2.12654 0.00000 0.00010 -0.00003 0.00007 2.12661 A17 2.12554 0.00000 0.00020 -0.00004 0.00016 2.12570 A18 2.03111 0.00001 -0.00031 0.00007 -0.00023 2.03087 A19 2.12539 0.00000 0.00009 -0.00001 0.00008 2.12548 A20 2.12860 0.00000 0.00021 -0.00003 0.00018 2.12878 A21 2.02919 0.00000 -0.00030 0.00004 -0.00026 2.02893 A22 2.17390 -0.00007 0.00029 -0.00032 -0.00003 2.17387 A23 2.01713 -0.00001 -0.00018 -0.00017 -0.00035 2.01678 A24 2.09204 0.00008 -0.00011 0.00048 0.00037 2.09241 D1 1.17552 0.00003 0.00014 0.00109 0.00122 1.17674 D2 -3.00670 -0.00002 0.00034 0.00045 0.00079 -3.00591 D3 -0.96033 0.00003 -0.00016 0.00118 0.00102 -0.95931 D4 -2.98341 0.00001 0.00055 0.00077 0.00133 -2.98208 D5 -0.88244 -0.00003 0.00076 0.00014 0.00090 -0.88154 D6 1.16393 0.00002 0.00026 0.00086 0.00112 1.16506 D7 -0.94102 0.00006 0.00005 0.00142 0.00148 -0.93954 D8 1.15995 0.00001 0.00026 0.00079 0.00105 1.16100 D9 -3.07686 0.00006 -0.00024 0.00151 0.00127 -3.07559 D10 2.10101 0.00002 -0.00102 0.00228 0.00126 2.10227 D11 -1.02381 0.00003 -0.00117 0.00288 0.00171 -1.02210 D12 -0.01800 -0.00002 -0.00166 0.00210 0.00045 -0.01755 D13 3.14036 -0.00001 -0.00180 0.00270 0.00090 3.14126 D14 -2.07767 0.00004 -0.00071 0.00236 0.00165 -2.07602 D15 1.08069 0.00004 -0.00086 0.00296 0.00210 1.08279 D16 -2.05538 0.00003 0.00104 0.00028 0.00133 -2.05405 D17 1.08104 0.00003 0.00101 0.00029 0.00131 1.08235 D18 2.13404 0.00000 0.00063 0.00023 0.00085 2.13489 D19 -1.01272 0.00000 0.00060 0.00024 0.00083 -1.01189 D20 0.06873 0.00005 0.00153 0.00044 0.00197 0.07070 D21 -3.07804 0.00005 0.00150 0.00045 0.00195 -3.07609 D22 3.13942 0.00002 -0.00022 0.00123 0.00101 3.14044 D23 -0.00334 -0.00007 -0.00090 -0.00109 -0.00198 -0.00533 D24 0.00321 0.00002 -0.00019 0.00122 0.00104 0.00425 D25 -3.13955 -0.00007 -0.00087 -0.00110 -0.00196 -3.14152 D26 -3.13148 0.00002 -0.00009 0.00095 0.00087 -3.13062 D27 -0.00733 0.00001 0.00007 0.00032 0.00039 -0.00694 D28 0.01148 0.00002 0.00071 -0.00071 0.00001 0.01149 D29 3.13563 0.00002 0.00087 -0.00133 -0.00047 3.13516 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005759 0.001800 NO RMS Displacement 0.001409 0.001200 NO Predicted change in Energy=-1.381031D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041554 1.452703 -0.141235 2 6 0 0.774983 0.657173 0.973254 3 6 0 0.430781 1.170041 2.349889 4 6 0 1.290387 1.693638 3.198487 5 6 0 1.077914 3.411703 -1.301961 6 6 0 0.534218 2.875282 -0.229830 7 1 0 0.187770 0.954136 -1.093101 8 1 0 0.482514 -0.386978 0.899900 9 1 0 -0.607874 1.090149 2.624442 10 1 0 0.988189 2.044038 4.167094 11 1 0 1.422881 4.428192 -1.312606 12 1 0 0.432639 3.457975 0.667927 13 1 0 1.201187 2.858281 -2.215090 14 1 0 2.333723 1.790001 2.960405 15 1 0 -1.024701 1.445608 0.071230 16 1 0 1.844292 0.714998 0.806913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553343 0.000000 3 C 2.537143 1.508851 0.000000 4 C 3.573707 2.508298 1.316508 0.000000 5 C 2.501801 3.585499 4.333570 4.821921 0.000000 6 C 1.508078 2.534835 3.094107 3.704245 1.316365 7 H 1.084433 2.168601 3.458301 4.492255 2.622139 8 H 2.159359 1.086816 2.128251 3.203923 4.430876 9 H 2.863944 2.196857 1.077296 2.072950 4.862934 10 H 4.450562 3.488476 2.092083 1.073454 5.638184 11 H 3.483347 4.457075 5.001367 5.276865 1.073483 12 H 2.197455 2.838119 2.839655 3.201929 2.073398 13 H 2.760665 3.897700 4.927749 5.538156 1.074838 14 H 3.871431 2.767984 2.092431 1.074485 4.730194 15 H 1.087240 2.161976 2.717839 3.898831 3.189384 16 H 2.166346 1.083713 2.141460 2.642758 3.508119 6 7 8 9 10 6 C 0.000000 7 H 2.134494 0.000000 8 H 3.452724 2.420230 0.000000 9 H 3.554989 3.804165 2.518907 0.000000 10 H 4.497777 5.431225 4.103670 2.416009 0.000000 11 H 2.091328 3.693609 5.381945 5.546787 5.991683 12 H 1.075090 3.070894 3.852267 3.243026 3.814711 13 H 2.094372 2.431387 4.555366 5.460775 6.437440 14 H 3.820164 4.662048 3.523052 3.042311 1.825128 15 H 2.136547 1.751370 2.513316 2.611318 4.602819 16 H 2.730926 2.532055 1.754262 3.075267 3.713499 11 12 13 14 15 11 H 0.000000 12 H 2.417521 0.000000 13 H 1.824348 3.043368 0.000000 14 H 5.103754 3.413460 5.404592 0.000000 15 H 4.098959 2.555291 3.489625 4.443528 0.000000 16 H 4.296249 3.088042 3.760286 2.456156 3.050596 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 -0.704649 -0.959769 0.261368 2 6 0 0.658788 -0.915759 -0.481582 3 6 0 1.694096 -0.133708 0.288591 4 6 0 2.278730 0.967499 -0.134183 5 6 0 -2.534761 0.686875 -0.183898 6 6 0 -1.353403 0.400320 0.321172 7 1 0 -1.364263 -1.658824 -0.240854 8 1 0 1.010797 -1.935263 -0.615266 9 1 0 1.946768 -0.533426 1.256553 10 1 0 3.009703 1.484053 0.458401 11 1 0 -2.950508 1.674797 -0.124491 12 1 0 -0.776264 1.168603 0.803323 13 1 0 -3.137266 -0.053508 -0.677961 14 1 0 2.052710 1.396084 -1.093218 15 1 0 -0.539204 -1.332656 1.269175 16 1 0 0.514725 -0.482606 -1.464465 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0000911 1.9304796 1.6604168 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6671223102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692659670 A.U. after 8 cycles Convg = 0.9096D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119357 -0.000274498 -0.000045106 2 6 0.000128439 -0.000084124 -0.000272909 3 6 -0.000055509 0.000093859 0.000241428 4 6 0.000022868 -0.000070816 -0.000017815 5 6 0.000032360 -0.000079012 0.000017289 6 6 0.000114475 0.000230780 -0.000026027 7 1 0.000032708 0.000020825 0.000040652 8 1 -0.000041611 0.000057434 0.000002505 9 1 0.000011151 -0.000040323 0.000004778 10 1 -0.000027090 0.000032175 -0.000023181 11 1 -0.000034056 0.000008988 0.000012001 12 1 0.000001941 -0.000007793 0.000006087 13 1 -0.000047026 -0.000003299 0.000017793 14 1 -0.000024902 0.000010702 -0.000034529 15 1 0.000047577 0.000062276 0.000018366 16 1 -0.000041969 0.000042826 0.000058669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274498 RMS 0.000088044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000181189 RMS 0.000043281 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -1.64D-06 DEPred=-1.38D-06 R= 1.18D+00 SS= 1.41D+00 RLast= 7.51D-03 DXNew= 1.4270D+00 2.2539D-02 Trust test= 1.18D+00 RLast= 7.51D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.01296 0.02152 0.02153 0.02155 Eigenvalues --- 0.02165 0.02654 0.03632 0.05161 0.05492 Eigenvalues --- 0.05539 0.06596 0.06671 0.09088 0.09898 Eigenvalues --- 0.13121 0.13391 0.15433 0.15990 0.16000 Eigenvalues --- 0.16003 0.16053 0.16101 0.21883 0.22033 Eigenvalues --- 0.22270 0.23514 0.31393 0.33732 0.34547 Eigenvalues --- 0.36493 0.37226 0.37230 0.37231 0.37232 Eigenvalues --- 0.37242 0.37272 0.37435 0.39911 0.46450 Eigenvalues --- 0.46519 0.77167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.33319531D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24715 -0.17485 -0.07929 -0.01713 0.02412 Iteration 1 RMS(Cart)= 0.00199462 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93539 -0.00006 -0.00061 -0.00047 -0.00109 2.93431 R2 2.84985 0.00016 0.00039 0.00054 0.00093 2.85079 R3 2.04928 -0.00004 0.00005 -0.00007 -0.00002 2.04926 R4 2.05459 -0.00004 0.00007 -0.00008 0.00000 2.05459 R5 2.85132 0.00018 0.00036 0.00058 0.00094 2.85226 R6 2.05378 -0.00004 0.00006 -0.00008 -0.00002 2.05376 R7 2.04792 -0.00005 0.00005 -0.00009 -0.00004 2.04788 R8 2.48784 -0.00008 0.00003 -0.00008 -0.00005 2.48779 R9 2.03579 -0.00001 0.00000 0.00000 -0.00001 2.03579 R10 2.02853 0.00000 0.00002 0.00000 0.00001 2.02855 R11 2.03048 -0.00002 0.00002 -0.00003 -0.00001 2.03048 R12 2.48757 -0.00009 0.00004 -0.00012 -0.00009 2.48748 R13 2.02859 0.00000 0.00002 -0.00001 0.00001 2.02860 R14 2.03115 -0.00002 0.00002 -0.00003 -0.00001 2.03114 R15 2.03163 0.00000 -0.00002 0.00002 0.00000 2.03162 A1 1.95089 -0.00002 0.00006 -0.00004 0.00001 1.95090 A2 1.90779 0.00001 0.00029 0.00022 0.00052 1.90831 A3 1.89600 0.00001 0.00019 0.00019 0.00037 1.89637 A4 1.91566 -0.00001 -0.00014 -0.00028 -0.00042 1.91524 A5 1.91560 -0.00001 -0.00015 -0.00035 -0.00050 1.91510 A6 1.87628 0.00002 -0.00025 0.00028 0.00003 1.87631 A7 1.95284 0.00001 -0.00004 0.00003 -0.00001 1.95283 A8 1.89288 -0.00001 0.00026 0.00016 0.00043 1.89331 A9 1.90544 0.00001 0.00024 0.00021 0.00045 1.90589 A10 1.90366 -0.00002 -0.00018 -0.00041 -0.00058 1.90308 A11 1.92516 -0.00002 -0.00006 -0.00029 -0.00034 1.92482 A12 1.88224 0.00003 -0.00024 0.00031 0.00007 1.88231 A13 2.18259 -0.00006 0.00008 -0.00024 -0.00016 2.18243 A14 2.01225 0.00002 -0.00017 -0.00002 -0.00019 2.01206 A15 2.08834 0.00004 0.00009 0.00026 0.00035 2.08869 A16 2.12661 -0.00001 0.00006 -0.00002 0.00004 2.12664 A17 2.12570 -0.00003 0.00009 -0.00012 -0.00003 2.12567 A18 2.03087 0.00004 -0.00016 0.00015 0.00000 2.03087 A19 2.12548 -0.00001 0.00007 -0.00005 0.00002 2.12550 A20 2.12878 -0.00003 0.00009 -0.00010 -0.00001 2.12878 A21 2.02893 0.00004 -0.00017 0.00015 -0.00002 2.02891 A22 2.17387 -0.00008 0.00005 -0.00031 -0.00026 2.17361 A23 2.01678 0.00003 -0.00016 0.00000 -0.00016 2.01662 A24 2.09241 0.00005 0.00011 0.00032 0.00042 2.09283 D1 1.17674 0.00001 0.00041 0.00107 0.00148 1.17822 D2 -3.00591 0.00000 0.00034 0.00069 0.00103 -3.00488 D3 -0.95931 0.00003 0.00034 0.00127 0.00160 -0.95770 D4 -2.98208 0.00000 0.00047 0.00084 0.00131 -2.98077 D5 -0.88154 -0.00002 0.00040 0.00046 0.00086 -0.88068 D6 1.16506 0.00002 0.00040 0.00104 0.00144 1.16650 D7 -0.93954 0.00004 0.00044 0.00140 0.00184 -0.93770 D8 1.16100 0.00002 0.00037 0.00102 0.00140 1.16239 D9 -3.07559 0.00005 0.00037 0.00160 0.00197 -3.07361 D10 2.10227 0.00002 -0.00066 0.00276 0.00211 2.10438 D11 -1.02210 0.00001 -0.00057 0.00233 0.00177 -1.02033 D12 -0.01755 0.00003 -0.00097 0.00270 0.00173 -0.01582 D13 3.14126 0.00002 -0.00088 0.00227 0.00139 -3.14053 D14 -2.07602 0.00001 -0.00049 0.00274 0.00225 -2.07378 D15 1.08279 0.00000 -0.00040 0.00231 0.00191 1.08470 D16 -2.05405 0.00002 0.00111 0.00074 0.00185 -2.05220 D17 1.08235 0.00002 0.00108 0.00050 0.00158 1.08392 D18 2.13489 0.00003 0.00092 0.00079 0.00171 2.13661 D19 -1.01189 0.00003 0.00089 0.00054 0.00143 -1.01045 D20 0.07070 0.00002 0.00135 0.00083 0.00218 0.07287 D21 -3.07609 0.00002 0.00132 0.00058 0.00190 -3.07419 D22 3.14044 -0.00004 0.00056 -0.00227 -0.00172 3.13872 D23 -0.00533 0.00002 -0.00023 0.00084 0.00061 -0.00471 D24 0.00425 -0.00004 0.00059 -0.00202 -0.00143 0.00282 D25 -3.14152 0.00003 -0.00020 0.00110 0.00090 -3.14062 D26 -3.13062 -0.00003 -0.00024 -0.00102 -0.00126 -3.13188 D27 -0.00694 -0.00002 -0.00033 -0.00058 -0.00091 -0.00785 D28 0.01149 0.00003 0.00001 0.00109 0.00110 0.01258 D29 3.13516 0.00004 -0.00009 0.00153 0.00144 3.13661 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.008577 0.001800 NO RMS Displacement 0.001995 0.001200 NO Predicted change in Energy=-7.774691D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042252 1.452792 -0.140702 2 6 0 0.775134 0.656806 0.973021 3 6 0 0.430280 1.168764 2.350377 4 6 0 1.289313 1.693604 3.198745 5 6 0 1.077972 3.411721 -1.302631 6 6 0 0.536354 2.875387 -0.229462 7 1 0 0.187439 0.954639 -1.092928 8 1 0 0.482745 -0.387338 0.899426 9 1 0 -0.608234 1.087053 2.624912 10 1 0 0.986678 2.044613 4.167002 11 1 0 1.423027 4.428179 -1.313993 12 1 0 0.437178 3.457482 0.668951 13 1 0 1.197448 2.858927 -2.216637 14 1 0 2.332270 1.792365 2.960002 15 1 0 -1.023949 1.447217 0.072076 16 1 0 1.844551 0.714727 0.807558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552768 0.000000 3 C 2.537068 1.509349 0.000000 4 C 3.572822 2.508620 1.316481 0.000000 5 C 2.502038 3.586064 4.335300 4.822755 0.000000 6 C 1.508573 2.534774 3.095058 3.703533 1.316319 7 H 1.084421 2.168464 3.458493 4.492065 2.621884 8 H 2.159161 1.086805 2.128254 3.204331 4.431275 9 H 2.864527 2.197171 1.077292 2.073131 4.865487 10 H 4.449551 3.488878 2.092083 1.073460 5.638634 11 H 3.483687 4.457964 5.003692 5.278312 1.073489 12 H 2.197792 2.837333 2.839977 3.199571 2.073607 13 H 2.760652 3.898924 4.929789 5.540106 1.074831 14 H 3.869607 2.768079 2.092388 1.074482 4.729230 15 H 1.087240 2.161747 2.717163 3.897171 3.188599 16 H 2.166153 1.083691 2.141636 2.642776 3.509176 6 7 8 9 10 6 C 0.000000 7 H 2.134616 0.000000 8 H 3.452917 2.420245 0.000000 9 H 3.557481 3.804334 2.518206 0.000000 10 H 4.496873 5.430809 4.104313 2.416341 0.000000 11 H 2.091306 3.693376 5.382616 5.550145 5.992753 12 H 1.075089 3.070962 3.851992 3.246168 3.812415 13 H 2.094321 2.430875 4.556193 5.462657 6.438818 14 H 3.817189 4.661365 3.523893 3.042419 1.825129 15 H 2.136618 1.751378 2.514006 2.611419 4.600861 16 H 2.730429 2.532870 1.754282 3.075314 3.713543 11 12 13 14 15 11 H 0.000000 12 H 2.417895 0.000000 13 H 1.824336 3.043501 0.000000 14 H 5.103064 3.407771 5.405827 0.000000 15 H 4.098171 2.555840 3.487941 4.441109 0.000000 16 H 4.297486 3.085874 3.763256 2.456051 3.050536 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 -0.703937 -0.959311 0.261594 2 6 0 0.658720 -0.915998 -0.481627 3 6 0 1.695040 -0.134142 0.288358 4 6 0 2.278457 0.967828 -0.134025 5 6 0 -2.535796 0.685852 -0.183295 6 6 0 -1.353215 0.401144 0.319833 7 1 0 -1.364020 -1.658949 -0.239172 8 1 0 1.010787 -1.935482 -0.615212 9 1 0 1.948881 -0.534933 1.255565 10 1 0 3.008876 1.485002 0.458711 11 1 0 -2.952473 1.673415 -0.124306 12 1 0 -0.775251 1.170502 0.799274 13 1 0 -3.139393 -0.056251 -0.673413 14 1 0 2.050399 1.397636 -1.092026 15 1 0 -0.538388 -1.330416 1.270041 16 1 0 0.514970 -0.482765 -1.464496 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0030093 1.9300821 1.6599681 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6600667822 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692660302 A.U. after 9 cycles Convg = 0.1900D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147349 0.000126681 -0.000208811 2 6 0.000153728 -0.000181722 0.000176303 3 6 -0.000011281 0.000015258 -0.000015841 4 6 -0.000010163 0.000108994 -0.000060319 5 6 -0.000114786 0.000028215 -0.000057868 6 6 0.000037225 -0.000046563 0.000027094 7 1 0.000037365 -0.000011689 0.000050039 8 1 -0.000028586 0.000047975 -0.000043732 9 1 0.000021161 -0.000023208 0.000021935 10 1 -0.000011599 -0.000049649 0.000009005 11 1 0.000023011 -0.000011017 0.000031111 12 1 0.000025934 0.000000990 -0.000006215 13 1 0.000026267 -0.000028405 0.000039792 14 1 -0.000012621 -0.000041009 -0.000011369 15 1 0.000046225 0.000025863 0.000025149 16 1 -0.000034533 0.000039287 0.000023728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208811 RMS 0.000069862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000145817 RMS 0.000031660 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 Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -6.33D-07 DEPred=-7.77D-07 R= 8.14D-01 Trust test= 8.14D-01 RLast= 8.77D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00870 0.02152 0.02153 0.02155 Eigenvalues --- 0.02183 0.03343 0.04290 0.05220 0.05462 Eigenvalues --- 0.05558 0.05971 0.06670 0.09761 0.09927 Eigenvalues --- 0.13146 0.13506 0.15742 0.15841 0.16001 Eigenvalues --- 0.16003 0.16008 0.16076 0.21812 0.22019 Eigenvalues --- 0.22090 0.22953 0.32778 0.33740 0.34558 Eigenvalues --- 0.37174 0.37221 0.37230 0.37231 0.37232 Eigenvalues --- 0.37237 0.37281 0.37919 0.41343 0.46457 Eigenvalues --- 0.46511 0.75490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.69317297D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80633 0.49205 -0.33080 0.00506 0.02735 Iteration 1 RMS(Cart)= 0.00080906 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93431 0.00015 0.00020 -0.00003 0.00017 2.93447 R2 2.85079 -0.00006 0.00017 0.00002 0.00020 2.85099 R3 2.04926 -0.00003 -0.00005 -0.00004 -0.00010 2.04916 R4 2.05459 -0.00004 -0.00006 -0.00005 -0.00010 2.05448 R5 2.85226 -0.00004 0.00017 0.00006 0.00023 2.85249 R6 2.05376 -0.00004 -0.00005 -0.00005 -0.00009 2.05367 R7 2.04788 -0.00004 -0.00006 -0.00005 -0.00011 2.04777 R8 2.48779 -0.00006 -0.00005 0.00002 -0.00004 2.48775 R9 2.03579 -0.00001 0.00002 -0.00006 -0.00004 2.03574 R10 2.02855 0.00000 -0.00001 0.00000 -0.00001 2.02854 R11 2.03048 -0.00001 -0.00001 -0.00003 -0.00003 2.03044 R12 2.48748 -0.00004 -0.00003 0.00000 -0.00003 2.48745 R13 2.02860 0.00000 0.00000 0.00000 0.00000 2.02860 R14 2.03114 -0.00002 -0.00001 -0.00003 -0.00004 2.03110 R15 2.03162 -0.00001 0.00000 -0.00003 -0.00003 2.03159 A1 1.95090 -0.00001 -0.00004 -0.00010 -0.00014 1.95076 A2 1.90831 -0.00003 -0.00003 -0.00007 -0.00010 1.90820 A3 1.89637 -0.00001 -0.00002 0.00002 0.00000 1.89637 A4 1.91524 0.00001 -0.00008 0.00001 -0.00006 1.91518 A5 1.91510 0.00000 -0.00003 -0.00003 -0.00006 1.91504 A6 1.87631 0.00003 0.00021 0.00017 0.00039 1.87670 A7 1.95283 -0.00002 -0.00007 -0.00010 -0.00017 1.95266 A8 1.89331 -0.00003 0.00001 -0.00012 -0.00011 1.89320 A9 1.90589 0.00000 -0.00005 0.00004 -0.00001 1.90587 A10 1.90308 0.00003 -0.00011 0.00019 0.00009 1.90317 A11 1.92482 0.00000 0.00001 -0.00017 -0.00016 1.92466 A12 1.88231 0.00002 0.00022 0.00017 0.00039 1.88270 A13 2.18243 -0.00004 -0.00011 -0.00009 -0.00019 2.18223 A14 2.01206 0.00004 0.00001 0.00007 0.00008 2.01213 A15 2.08869 0.00001 0.00010 0.00002 0.00012 2.08881 A16 2.12664 -0.00001 -0.00002 -0.00002 -0.00003 2.12661 A17 2.12567 -0.00002 -0.00003 -0.00011 -0.00014 2.12552 A18 2.03087 0.00003 0.00005 0.00012 0.00017 2.03105 A19 2.12550 -0.00001 0.00000 -0.00003 -0.00003 2.12547 A20 2.12878 -0.00002 -0.00004 -0.00010 -0.00014 2.12864 A21 2.02891 0.00003 0.00004 0.00013 0.00017 2.02908 A22 2.17361 -0.00004 -0.00015 -0.00006 -0.00021 2.17340 A23 2.01662 0.00003 0.00003 0.00005 0.00008 2.01670 A24 2.09283 0.00000 0.00011 0.00002 0.00013 2.09296 D1 1.17822 0.00000 0.00008 0.00059 0.00067 1.17889 D2 -3.00488 0.00001 -0.00009 0.00068 0.00060 -3.00428 D3 -0.95770 0.00002 0.00015 0.00084 0.00099 -0.95671 D4 -2.98077 0.00000 -0.00006 0.00049 0.00043 -2.98034 D5 -0.88068 0.00000 -0.00023 0.00059 0.00035 -0.88033 D6 1.16650 0.00001 0.00000 0.00075 0.00075 1.16725 D7 -0.93770 0.00001 0.00016 0.00067 0.00083 -0.93686 D8 1.16239 0.00002 -0.00001 0.00077 0.00076 1.16316 D9 -3.07361 0.00003 0.00023 0.00093 0.00116 -3.07246 D10 2.10438 0.00001 -0.00177 0.00251 0.00074 2.10512 D11 -1.02033 0.00000 -0.00145 0.00205 0.00059 -1.01974 D12 -0.01582 0.00003 -0.00165 0.00266 0.00101 -0.01481 D13 -3.14053 0.00003 -0.00133 0.00219 0.00086 -3.13967 D14 -2.07378 -0.00001 -0.00184 0.00245 0.00061 -2.07317 D15 1.08470 -0.00001 -0.00153 0.00199 0.00046 1.08516 D16 -2.05220 0.00001 0.00089 0.00015 0.00104 -2.05116 D17 1.08392 0.00002 0.00092 0.00034 0.00126 1.08519 D18 2.13661 0.00004 0.00099 0.00023 0.00123 2.13783 D19 -1.01045 0.00005 0.00102 0.00043 0.00145 -1.00900 D20 0.07287 -0.00001 0.00078 0.00001 0.00080 0.07367 D21 -3.07419 0.00000 0.00081 0.00021 0.00102 -3.07317 D22 3.13872 0.00004 0.00064 0.00041 0.00105 3.13977 D23 -0.00471 -0.00002 -0.00077 0.00028 -0.00050 -0.00521 D24 0.00282 0.00004 0.00061 0.00020 0.00082 0.00364 D25 -3.14062 -0.00003 -0.00080 0.00007 -0.00073 -3.14134 D26 -3.13188 0.00003 0.00060 -0.00017 0.00043 -3.13144 D27 -0.00785 0.00003 0.00027 0.00032 0.00059 -0.00727 D28 0.01258 -0.00004 -0.00006 -0.00083 -0.00089 0.01170 D29 3.13661 -0.00004 -0.00039 -0.00035 -0.00073 3.13587 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.003196 0.001800 NO RMS Displacement 0.000809 0.001200 YES Predicted change in Energy=-3.151820D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042224 1.452977 -0.140583 2 6 0 0.775228 0.656715 0.972985 3 6 0 0.430031 1.168394 2.350492 4 6 0 1.288808 1.694206 3.198487 5 6 0 1.077705 3.411699 -1.302949 6 6 0 0.536909 2.875481 -0.229327 7 1 0 0.187237 0.954864 -1.092798 8 1 0 0.482910 -0.387370 0.899000 9 1 0 -0.608261 1.085362 2.625379 10 1 0 0.986295 2.044102 4.167181 11 1 0 1.423614 4.427865 -1.314355 12 1 0 0.438754 3.457414 0.669284 13 1 0 1.196639 2.858631 -2.216835 14 1 0 2.331610 1.793573 2.959392 15 1 0 -1.023846 1.447875 0.072585 16 1 0 1.844601 0.715153 0.807779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552856 0.000000 3 C 2.537092 1.509470 0.000000 4 C 3.572332 2.508587 1.316462 0.000000 5 C 2.501981 3.586267 4.335843 4.822580 0.000000 6 C 1.508677 2.534812 3.095324 3.702792 1.316304 7 H 1.084370 2.168430 3.458438 4.491683 2.621667 8 H 2.159124 1.086756 2.128386 3.204696 4.431173 9 H 2.865104 2.197314 1.077269 2.073166 4.866836 10 H 4.449442 3.488879 2.092045 1.073457 5.639238 11 H 3.483667 4.458015 5.004244 5.277954 1.073487 12 H 2.197928 2.837140 2.840096 3.198181 2.073657 13 H 2.760318 3.898842 4.930016 5.539864 1.074810 14 H 3.868739 2.767775 2.092274 1.074465 4.728442 15 H 1.087185 2.161787 2.716750 3.896193 3.188294 16 H 2.166180 1.083635 2.141588 2.642525 3.509226 6 7 8 9 10 6 C 0.000000 7 H 2.134625 0.000000 8 H 3.452859 2.419974 0.000000 9 H 3.558832 3.804562 2.517932 0.000000 10 H 4.496935 5.430683 4.104444 2.416391 0.000000 11 H 2.091274 3.693163 5.382411 5.551788 5.993397 12 H 1.075073 3.070986 3.851894 3.247950 3.812156 13 H 2.094210 2.430366 4.555695 5.463441 6.439205 14 H 3.815679 4.660688 3.524120 3.042363 1.825210 15 H 2.136625 1.751542 2.514240 2.611683 4.600204 16 H 2.729957 2.533083 1.754445 3.075266 3.713271 11 12 13 14 15 11 H 0.000000 12 H 2.417964 0.000000 13 H 1.824413 3.043455 0.000000 14 H 5.101849 3.405271 5.405167 0.000000 15 H 4.098049 2.556071 3.487439 4.439848 0.000000 16 H 4.297081 3.084734 3.763328 2.455526 3.050472 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 -0.703757 -0.959173 0.261804 2 6 0 0.658778 -0.916032 -0.481837 3 6 0 1.695379 -0.134378 0.288211 4 6 0 2.277914 0.968184 -0.133788 5 6 0 -2.536117 0.685398 -0.182887 6 6 0 -1.353061 0.401409 0.319490 7 1 0 -1.363861 -1.658923 -0.238666 8 1 0 1.010527 -1.935560 -0.615530 9 1 0 1.950242 -0.535980 1.254788 10 1 0 3.009227 1.484725 0.458389 11 1 0 -2.952757 1.673028 -0.124791 12 1 0 -0.774817 1.171198 0.797866 13 1 0 -3.139513 -0.057189 -0.672472 14 1 0 2.049128 1.398235 -1.091488 15 1 0 -0.537885 -1.329621 1.270381 16 1 0 0.514890 -0.482360 -1.464431 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0036610 1.9301528 1.6599638 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6607385944 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692660679 A.U. after 8 cycles Convg = 0.5169D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042461 0.000191417 -0.000130630 2 6 0.000044699 -0.000061810 0.000214834 3 6 0.000012388 -0.000035516 -0.000092473 4 6 -0.000001816 -0.000000588 0.000000194 5 6 -0.000010559 0.000012525 -0.000006371 6 6 -0.000019730 -0.000108730 0.000002496 7 1 0.000006998 -0.000020566 0.000016901 8 1 -0.000005127 0.000017506 -0.000028580 9 1 0.000009339 -0.000013908 0.000020535 10 1 -0.000008507 0.000008374 -0.000009458 11 1 -0.000002549 -0.000001889 0.000007711 12 1 0.000015210 0.000004584 -0.000002015 13 1 -0.000004317 -0.000004472 0.000004994 14 1 -0.000003755 0.000001112 -0.000008466 15 1 0.000014558 0.000003947 0.000007505 16 1 -0.000004370 0.000008014 0.000002823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214834 RMS 0.000052771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000130905 RMS 0.000025085 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 5 6 7 8 9 10 11 12 13 DE= -3.77D-07 DEPred=-3.15D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 4.66D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00581 0.02152 0.02154 0.02156 Eigenvalues --- 0.02192 0.03633 0.05176 0.05264 0.05484 Eigenvalues --- 0.05530 0.05975 0.06671 0.09591 0.09901 Eigenvalues --- 0.13147 0.13455 0.15424 0.15978 0.16001 Eigenvalues --- 0.16005 0.16059 0.16085 0.21826 0.21993 Eigenvalues --- 0.22126 0.23277 0.32032 0.33729 0.34703 Eigenvalues --- 0.37136 0.37230 0.37230 0.37231 0.37233 Eigenvalues --- 0.37260 0.37289 0.39586 0.46420 0.46482 Eigenvalues --- 0.47173 0.76308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.59960000D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.51479 -0.33293 -0.30938 0.10271 0.02482 Iteration 1 RMS(Cart)= 0.00132199 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93447 0.00013 0.00020 0.00008 0.00029 2.93476 R2 2.85099 -0.00010 0.00012 -0.00011 0.00001 2.85100 R3 2.04916 0.00000 -0.00008 0.00001 -0.00007 2.04910 R4 2.05448 -0.00001 -0.00009 0.00001 -0.00008 2.05440 R5 2.85249 -0.00010 0.00016 -0.00012 0.00003 2.85252 R6 2.05367 -0.00001 -0.00008 -0.00001 -0.00009 2.05358 R7 2.04777 0.00000 -0.00009 0.00002 -0.00007 2.04771 R8 2.48775 -0.00002 -0.00004 -0.00002 -0.00005 2.48770 R9 2.03574 0.00000 -0.00003 0.00001 -0.00002 2.03572 R10 2.02854 0.00000 -0.00001 -0.00001 -0.00001 2.02852 R11 2.03044 0.00000 -0.00003 0.00001 -0.00002 2.03043 R12 2.48745 -0.00001 -0.00004 0.00001 -0.00003 2.48743 R13 2.02860 0.00000 -0.00001 0.00000 -0.00001 2.02859 R14 2.03110 0.00000 -0.00003 0.00001 -0.00002 2.03107 R15 2.03159 0.00000 -0.00001 0.00000 -0.00002 2.03158 A1 1.95076 0.00000 -0.00013 0.00010 -0.00003 1.95073 A2 1.90820 -0.00001 -0.00010 -0.00001 -0.00011 1.90809 A3 1.89637 -0.00001 -0.00002 -0.00006 -0.00007 1.89630 A4 1.91518 0.00001 -0.00004 0.00002 -0.00002 1.91516 A5 1.91504 0.00000 -0.00004 0.00000 -0.00004 1.91500 A6 1.87670 0.00001 0.00034 -0.00006 0.00028 1.87698 A7 1.95266 0.00000 -0.00010 -0.00002 -0.00012 1.95254 A8 1.89320 -0.00001 -0.00011 0.00004 -0.00007 1.89313 A9 1.90587 -0.00001 -0.00004 -0.00005 -0.00009 1.90579 A10 1.90317 0.00001 0.00004 0.00005 0.00009 1.90325 A11 1.92466 0.00000 -0.00012 0.00005 -0.00007 1.92459 A12 1.88270 0.00000 0.00035 -0.00008 0.00027 1.88297 A13 2.18223 -0.00001 -0.00017 -0.00001 -0.00017 2.18206 A14 2.01213 0.00002 0.00007 0.00006 0.00013 2.01227 A15 2.08881 -0.00001 0.00009 -0.00005 0.00004 2.08885 A16 2.12661 -0.00001 -0.00003 -0.00001 -0.00005 2.12656 A17 2.12552 -0.00001 -0.00012 0.00002 -0.00010 2.12542 A18 2.03105 0.00001 0.00016 -0.00001 0.00015 2.03119 A19 2.12547 -0.00001 -0.00003 -0.00001 -0.00004 2.12543 A20 2.12864 0.00000 -0.00012 0.00003 -0.00009 2.12854 A21 2.02908 0.00001 0.00016 -0.00002 0.00014 2.02921 A22 2.17340 0.00000 -0.00019 0.00009 -0.00010 2.17330 A23 2.01670 0.00001 0.00009 -0.00004 0.00005 2.01675 A24 2.09296 -0.00001 0.00010 -0.00005 0.00005 2.09302 D1 1.17889 0.00000 0.00043 0.00058 0.00101 1.17989 D2 -3.00428 0.00001 0.00034 0.00066 0.00100 -3.00329 D3 -0.95671 0.00001 0.00067 0.00056 0.00123 -0.95547 D4 -2.98034 0.00001 0.00023 0.00066 0.00089 -2.97945 D5 -0.88033 0.00002 0.00014 0.00074 0.00088 -0.87945 D6 1.16725 0.00001 0.00047 0.00064 0.00111 1.16836 D7 -0.93686 0.00000 0.00057 0.00055 0.00112 -0.93574 D8 1.16316 0.00001 0.00048 0.00063 0.00111 1.16426 D9 -3.07246 0.00000 0.00081 0.00053 0.00135 -3.07111 D10 2.10512 0.00001 0.00052 0.00097 0.00149 2.10661 D11 -1.01974 0.00001 0.00034 0.00100 0.00134 -1.01840 D12 -0.01481 0.00002 0.00076 0.00091 0.00166 -0.01315 D13 -3.13967 0.00002 0.00057 0.00094 0.00151 -3.13816 D14 -2.07317 0.00000 0.00039 0.00097 0.00136 -2.07181 D15 1.08516 0.00000 0.00021 0.00100 0.00120 1.08636 D16 -2.05116 0.00002 0.00068 0.00098 0.00165 -2.04950 D17 1.08519 0.00001 0.00075 0.00079 0.00154 1.08673 D18 2.13783 0.00002 0.00086 0.00090 0.00176 2.13959 D19 -1.00900 0.00002 0.00093 0.00071 0.00165 -1.00736 D20 0.07367 0.00001 0.00048 0.00094 0.00142 0.07509 D21 -3.07317 0.00000 0.00055 0.00075 0.00130 -3.07186 D22 3.13977 -0.00001 0.00002 -0.00020 -0.00018 3.13959 D23 -0.00521 0.00000 -0.00003 -0.00024 -0.00028 -0.00549 D24 0.00364 -0.00001 -0.00005 -0.00001 -0.00006 0.00358 D25 -3.14134 0.00001 -0.00011 -0.00005 -0.00016 -3.14150 D26 -3.13144 0.00000 0.00000 -0.00007 -0.00007 -3.13151 D27 -0.00727 0.00000 0.00018 -0.00009 0.00009 -0.00718 D28 0.01170 0.00000 -0.00018 -0.00001 -0.00018 0.01151 D29 3.13587 0.00000 0.00001 -0.00003 -0.00002 3.13585 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005764 0.001800 NO RMS Displacement 0.001322 0.001200 NO Predicted change in Energy=-1.677819D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042477 1.453300 -0.140341 2 6 0 0.775355 0.656440 0.973095 3 6 0 0.429706 1.167523 2.350728 4 6 0 1.288022 1.694615 3.198350 5 6 0 1.077473 3.411743 -1.303449 6 6 0 0.538104 2.875478 -0.229150 7 1 0 0.187043 0.955121 -1.092549 8 1 0 0.483079 -0.387562 0.898465 9 1 0 -0.608362 1.082999 2.625964 10 1 0 0.985312 2.044175 4.167095 11 1 0 1.424102 4.427657 -1.314967 12 1 0 0.441804 3.457084 0.669864 13 1 0 1.194500 2.858866 -2.217681 14 1 0 2.330590 1.795286 2.958821 15 1 0 -1.023464 1.448949 0.073258 16 1 0 1.844719 0.715269 0.808217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553008 0.000000 3 C 2.537131 1.509487 0.000000 4 C 3.571620 2.508464 1.316433 0.000000 5 C 2.501907 3.586869 4.336950 4.822764 0.000000 6 C 1.508683 2.534919 3.095906 3.701969 1.316290 7 H 1.084335 2.168457 3.458345 4.491193 2.621514 8 H 2.159171 1.086708 2.128428 3.205131 4.431304 9 H 2.865860 2.197408 1.077258 2.073155 4.868817 10 H 4.448828 3.488771 2.091986 1.073449 5.639644 11 H 3.483595 4.458496 5.005459 5.278074 1.073482 12 H 2.197963 2.836691 2.840341 3.196189 2.073668 13 H 2.760094 3.899669 4.931117 5.540543 1.074797 14 H 3.867456 2.767460 2.092182 1.074457 4.727598 15 H 1.087141 2.161834 2.716205 3.894806 3.187762 16 H 2.166224 1.083599 2.141527 2.642303 3.509811 6 7 8 9 10 6 C 0.000000 7 H 2.134589 0.000000 8 H 3.452822 2.419622 0.000000 9 H 3.560765 3.804781 2.517548 0.000000 10 H 4.496446 5.430204 4.104817 2.416348 0.000000 11 H 2.091232 3.693005 5.382485 5.554150 5.993874 12 H 1.075065 3.070964 3.851658 3.250455 3.810818 13 H 2.094132 2.430049 4.555852 5.464880 6.439942 14 H 3.813526 4.659857 3.524655 3.042299 1.825279 15 H 2.136570 1.751656 2.514639 2.611998 4.598801 16 H 2.729447 2.533442 1.754550 3.075230 3.713036 11 12 13 14 15 11 H 0.000000 12 H 2.417949 0.000000 13 H 1.824476 3.043408 0.000000 14 H 5.100624 3.401236 5.405375 0.000000 15 H 4.097616 2.556473 3.486494 4.438029 0.000000 16 H 4.297284 3.082996 3.764818 2.455118 3.050398 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 -0.703449 -0.958788 0.262070 2 6 0 0.659054 -0.916100 -0.481973 3 6 0 1.695995 -0.134752 0.287960 4 6 0 2.277350 0.968597 -0.133516 5 6 0 -2.536800 0.684641 -0.182344 6 6 0 -1.352913 0.401770 0.318668 7 1 0 -1.363491 -1.658991 -0.237773 8 1 0 1.010358 -1.935726 -0.615698 9 1 0 1.952060 -0.537167 1.253868 10 1 0 3.008854 1.485040 0.458500 11 1 0 -2.953603 1.672245 -0.125100 12 1 0 -0.774175 1.172396 0.795075 13 1 0 -3.140591 -0.058906 -0.669952 14 1 0 2.047356 1.399279 -1.090633 15 1 0 -0.537219 -1.328200 1.270919 16 1 0 0.515028 -0.482177 -1.464396 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0057910 1.9300223 1.6597808 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6609150965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692660941 A.U. after 8 cycles Convg = 0.8347D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028347 0.000182615 -0.000047776 2 6 -0.000028918 0.000016093 0.000191457 3 6 0.000010872 -0.000055216 -0.000135154 4 6 0.000006006 0.000002066 0.000029940 5 6 0.000004830 0.000018873 0.000003105 6 6 -0.000036379 -0.000128733 0.000004590 7 1 -0.000015237 -0.000025750 -0.000006992 8 1 0.000008594 -0.000009351 -0.000026814 9 1 0.000003208 -0.000008806 0.000011644 10 1 0.000004054 0.000013669 -0.000001733 11 1 -0.000001009 0.000000426 -0.000005302 12 1 0.000008515 0.000004291 0.000003298 13 1 0.000000930 0.000005449 -0.000010103 14 1 0.000004310 0.000012071 0.000004012 15 1 -0.000014906 -0.000010740 -0.000006925 16 1 0.000016784 -0.000016958 -0.000007247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191457 RMS 0.000049701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000102091 RMS 0.000023017 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= -2.62D-07 DEPred=-1.68D-07 R= 1.56D+00 Trust test= 1.56D+00 RLast= 6.18D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00211 0.00338 0.02152 0.02154 0.02155 Eigenvalues --- 0.02196 0.03658 0.05194 0.05250 0.05506 Eigenvalues --- 0.05611 0.06627 0.06678 0.08992 0.09899 Eigenvalues --- 0.13145 0.13436 0.15363 0.15996 0.16001 Eigenvalues --- 0.16007 0.16076 0.16305 0.21896 0.22007 Eigenvalues --- 0.22165 0.24460 0.30193 0.33729 0.34696 Eigenvalues --- 0.37084 0.37230 0.37230 0.37231 0.37233 Eigenvalues --- 0.37259 0.37292 0.39888 0.44877 0.46528 Eigenvalues --- 0.47104 0.81981 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.65449031D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.55316 -2.11088 0.37776 0.28362 -0.10366 Iteration 1 RMS(Cart)= 0.00191797 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93476 0.00008 0.00039 -0.00004 0.00035 2.93511 R2 2.85100 -0.00010 -0.00016 -0.00007 -0.00022 2.85077 R3 2.04910 0.00002 -0.00004 0.00004 0.00000 2.04910 R4 2.05440 0.00001 -0.00006 0.00005 -0.00001 2.05439 R5 2.85252 -0.00010 -0.00015 -0.00005 -0.00021 2.85231 R6 2.05358 0.00001 -0.00007 0.00003 -0.00004 2.05354 R7 2.04771 0.00002 -0.00003 0.00003 0.00000 2.04771 R8 2.48770 0.00004 -0.00006 0.00012 0.00006 2.48776 R9 2.03572 0.00000 0.00000 -0.00001 -0.00001 2.03571 R10 2.02852 0.00000 -0.00002 0.00002 0.00000 2.02852 R11 2.03043 0.00000 0.00000 0.00000 0.00000 2.03043 R12 2.48743 0.00002 -0.00002 0.00000 -0.00002 2.48741 R13 2.02859 0.00000 -0.00001 0.00001 -0.00001 2.02858 R14 2.03107 0.00001 -0.00001 0.00001 0.00000 2.03107 R15 2.03158 0.00000 0.00000 0.00003 0.00002 2.03160 A1 1.95073 0.00000 0.00007 -0.00009 -0.00002 1.95071 A2 1.90809 0.00000 -0.00013 0.00006 -0.00007 1.90802 A3 1.89630 0.00000 -0.00013 0.00005 -0.00008 1.89622 A4 1.91516 0.00001 0.00003 0.00012 0.00015 1.91531 A5 1.91500 0.00001 0.00000 0.00000 0.00000 1.91501 A6 1.87698 -0.00001 0.00017 -0.00015 0.00002 1.87700 A7 1.95254 0.00000 -0.00008 -0.00004 -0.00012 1.95242 A8 1.89313 -0.00001 -0.00005 -0.00009 -0.00014 1.89299 A9 1.90579 0.00000 -0.00015 0.00009 -0.00006 1.90573 A10 1.90325 0.00001 0.00011 0.00015 0.00026 1.90351 A11 1.92459 0.00001 0.00003 0.00002 0.00004 1.92464 A12 1.88297 -0.00001 0.00015 -0.00012 0.00002 1.88299 A13 2.18206 0.00002 -0.00013 0.00012 -0.00001 2.18205 A14 2.01227 0.00000 0.00016 -0.00009 0.00008 2.01234 A15 2.08885 -0.00002 -0.00003 -0.00003 -0.00007 2.08878 A16 2.12656 0.00000 -0.00005 0.00005 0.00000 2.12656 A17 2.12542 0.00001 -0.00006 0.00003 -0.00002 2.12540 A18 2.03119 -0.00001 0.00011 -0.00009 0.00002 2.03122 A19 2.12543 0.00000 -0.00005 0.00001 -0.00004 2.12538 A20 2.12854 0.00001 -0.00005 0.00005 0.00001 2.12855 A21 2.02921 -0.00001 0.00010 -0.00006 0.00004 2.02925 A22 2.17330 0.00003 0.00000 0.00005 0.00005 2.17335 A23 2.01675 -0.00001 0.00003 -0.00003 0.00000 2.01675 A24 2.09302 -0.00002 -0.00003 -0.00001 -0.00004 2.09297 D1 1.17989 0.00000 0.00105 0.00031 0.00136 1.18126 D2 -3.00329 0.00001 0.00111 0.00040 0.00151 -3.00177 D3 -0.95547 0.00000 0.00118 0.00025 0.00143 -0.95405 D4 -2.97945 0.00001 0.00105 0.00044 0.00149 -2.97797 D5 -0.87945 0.00002 0.00110 0.00054 0.00164 -0.87781 D6 1.16836 0.00001 0.00117 0.00038 0.00155 1.16991 D7 -0.93574 0.00000 0.00110 0.00033 0.00143 -0.93431 D8 1.16426 0.00001 0.00116 0.00042 0.00158 1.16584 D9 -3.07111 -0.00001 0.00122 0.00027 0.00149 -3.06962 D10 2.10661 0.00001 0.00165 0.00052 0.00218 2.10879 D11 -1.01840 0.00001 0.00161 0.00032 0.00193 -1.01647 D12 -0.01315 0.00001 0.00175 0.00042 0.00218 -0.01097 D13 -3.13816 0.00000 0.00171 0.00022 0.00193 -3.13623 D14 -2.07181 0.00001 0.00153 0.00053 0.00206 -2.06975 D15 1.08636 0.00000 0.00148 0.00033 0.00181 1.08818 D16 -2.04950 0.00001 0.00179 0.00072 0.00252 -2.04699 D17 1.08673 0.00001 0.00154 0.00077 0.00231 1.08904 D18 2.13959 0.00001 0.00183 0.00077 0.00260 2.14219 D19 -1.00736 0.00001 0.00157 0.00081 0.00239 -1.00497 D20 0.07509 0.00001 0.00157 0.00082 0.00239 0.07748 D21 -3.07186 0.00001 0.00132 0.00086 0.00218 -3.06968 D22 3.13959 -0.00001 -0.00045 0.00011 -0.00034 3.13926 D23 -0.00549 0.00001 -0.00047 0.00018 -0.00029 -0.00577 D24 0.00358 -0.00001 -0.00018 0.00006 -0.00012 0.00346 D25 -3.14150 0.00001 -0.00021 0.00014 -0.00007 -3.14157 D26 -3.13151 0.00000 -0.00003 -0.00008 -0.00012 -3.13163 D27 -0.00718 0.00000 0.00002 0.00012 0.00014 -0.00703 D28 0.01151 0.00000 0.00001 -0.00021 -0.00020 0.01132 D29 3.13585 0.00000 0.00006 0.00000 0.00006 3.13591 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.008315 0.001800 NO RMS Displacement 0.001918 0.001200 NO Predicted change in Energy=-1.359295D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042848 1.453746 -0.139978 2 6 0 0.775476 0.656021 0.973259 3 6 0 0.429368 1.166270 2.350967 4 6 0 1.286927 1.695319 3.198183 5 6 0 1.077192 3.411836 -1.304087 6 6 0 0.539847 2.875311 -0.228914 7 1 0 0.186456 0.955328 -1.092206 8 1 0 0.483230 -0.387893 0.897627 9 1 0 -0.608382 1.079600 2.626709 10 1 0 0.983851 2.044462 4.166964 11 1 0 1.424831 4.427401 -1.315617 12 1 0 0.446204 3.456413 0.670719 13 1 0 1.191523 2.859521 -2.218998 14 1 0 2.329187 1.798115 2.958213 15 1 0 -1.022982 1.450464 0.074170 16 1 0 1.844882 0.715027 0.808707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553192 0.000000 3 C 2.537094 1.509378 0.000000 4 C 3.570631 2.508387 1.316464 0.000000 5 C 2.501826 3.587736 4.338394 4.822950 0.000000 6 C 1.508564 2.534954 3.096581 3.700744 1.316280 7 H 1.084335 2.168565 3.458170 4.490664 2.621590 8 H 2.159211 1.086685 2.128502 3.205972 4.431509 9 H 2.866817 2.197357 1.077251 2.073136 4.871513 10 H 4.447940 3.488687 2.092013 1.073449 5.640108 11 H 3.483480 4.459139 5.006971 5.278038 1.073479 12 H 2.197863 2.835868 2.840470 3.193171 2.073642 13 H 2.760069 3.901155 4.932804 5.541689 1.074796 14 H 3.865840 2.767388 2.092197 1.074456 4.726393 15 H 1.087136 2.161932 2.715491 3.892954 3.187052 16 H 2.166341 1.083600 2.141464 2.642325 3.510844 6 7 8 9 10 6 C 0.000000 7 H 2.134594 0.000000 8 H 3.452651 2.419039 0.000000 9 H 3.563368 3.804936 2.516918 0.000000 10 H 4.495686 5.429633 4.105549 2.416310 0.000000 11 H 2.091197 3.693071 5.382575 5.557308 5.994294 12 H 1.075076 3.070961 3.851174 3.253811 3.808726 13 H 2.094126 2.430179 4.556393 5.467052 6.441114 14 H 3.810495 4.659129 3.525932 3.042280 1.825292 15 H 2.136465 1.751666 2.515216 2.612448 4.596865 16 H 2.728847 2.534086 1.754546 3.075150 3.713039 11 12 13 14 15 11 H 0.000000 12 H 2.417863 0.000000 13 H 1.824494 3.043394 0.000000 14 H 5.098689 3.395321 5.405958 0.000000 15 H 4.097005 2.556992 3.485412 4.435719 0.000000 16 H 4.297781 3.080672 3.767324 2.455200 3.050419 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 -0.703014 -0.958237 0.262434 2 6 0 0.659437 -0.916246 -0.482124 3 6 0 1.696783 -0.135323 0.287483 4 6 0 2.276540 0.969261 -0.133054 5 6 0 -2.537704 0.683691 -0.181549 6 6 0 -1.352645 0.402175 0.317428 7 1 0 -1.362958 -1.659322 -0.236301 8 1 0 1.010023 -1.936084 -0.615922 9 1 0 1.954570 -0.538945 1.252422 10 1 0 3.008265 1.485532 0.458838 11 1 0 -2.954591 1.671322 -0.125447 12 1 0 -0.773132 1.173961 0.791032 13 1 0 -3.142361 -0.061014 -0.666309 14 1 0 2.044888 1.401167 -1.089219 15 1 0 -0.536344 -1.326256 1.271714 16 1 0 0.515253 -0.482283 -1.464508 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0083533 1.9299319 1.6595366 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6618589249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692661172 A.U. after 9 cycles Convg = 0.1831D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045440 0.000094073 0.000014346 2 6 -0.000044539 0.000042611 0.000086991 3 6 0.000021498 -0.000031886 -0.000066173 4 6 -0.000012233 -0.000010446 0.000009572 5 6 0.000022946 0.000019330 -0.000002766 6 6 -0.000039053 -0.000073092 0.000008212 7 1 -0.000014813 -0.000011320 -0.000012409 8 1 0.000009292 -0.000017972 -0.000004067 9 1 -0.000001183 -0.000001592 0.000003230 10 1 0.000005532 0.000009683 -0.000000804 11 1 -0.000001954 0.000003244 -0.000011363 12 1 0.000003646 -0.000004045 0.000000473 13 1 0.000002566 0.000007827 -0.000011573 14 1 0.000006667 0.000010458 0.000006168 15 1 -0.000019564 -0.000016085 -0.000007364 16 1 0.000015751 -0.000020787 -0.000012473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094073 RMS 0.000028760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000056509 RMS 0.000014113 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 DE= -2.31D-07 DEPred=-1.36D-07 R= 1.70D+00 Trust test= 1.70D+00 RLast= 8.94D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.00283 0.02150 0.02154 0.02157 Eigenvalues --- 0.02204 0.03677 0.05213 0.05258 0.05496 Eigenvalues --- 0.05646 0.06670 0.06729 0.08303 0.09901 Eigenvalues --- 0.13159 0.13539 0.15459 0.15995 0.16001 Eigenvalues --- 0.16008 0.16077 0.16306 0.21970 0.22023 Eigenvalues --- 0.22189 0.24263 0.28445 0.33731 0.34676 Eigenvalues --- 0.36404 0.37228 0.37231 0.37231 0.37235 Eigenvalues --- 0.37250 0.37296 0.37681 0.40222 0.46509 Eigenvalues --- 0.46879 0.78022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.52863387D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.55589 -0.78944 0.01827 0.16350 0.05177 Iteration 1 RMS(Cart)= 0.00061900 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93511 0.00003 0.00015 -0.00002 0.00013 2.93524 R2 2.85077 -0.00005 -0.00022 0.00002 -0.00020 2.85057 R3 2.04910 0.00001 0.00004 0.00000 0.00004 2.04913 R4 2.05439 0.00002 0.00004 0.00001 0.00005 2.05444 R5 2.85231 -0.00006 -0.00022 0.00000 -0.00022 2.85209 R6 2.05354 0.00002 0.00002 0.00001 0.00003 2.05357 R7 2.04771 0.00002 0.00004 0.00000 0.00005 2.04775 R8 2.48776 0.00001 0.00006 -0.00007 -0.00001 2.48774 R9 2.03571 0.00000 0.00001 0.00000 0.00001 2.03572 R10 2.02852 0.00000 0.00000 0.00000 0.00000 2.02852 R11 2.03043 0.00001 0.00001 0.00001 0.00002 2.03044 R12 2.48741 0.00004 0.00001 0.00006 0.00007 2.48748 R13 2.02858 0.00000 0.00000 0.00001 0.00001 2.02859 R14 2.03107 0.00001 0.00001 0.00000 0.00001 2.03108 R15 2.03160 0.00000 0.00002 -0.00003 0.00000 2.03160 A1 1.95071 0.00001 0.00002 0.00005 0.00008 1.95079 A2 1.90802 0.00000 -0.00002 0.00001 -0.00001 1.90801 A3 1.89622 -0.00001 -0.00005 -0.00003 -0.00008 1.89614 A4 1.91531 0.00000 0.00012 -0.00003 0.00010 1.91541 A5 1.91501 0.00001 0.00005 0.00003 0.00008 1.91508 A6 1.87700 -0.00001 -0.00014 -0.00003 -0.00017 1.87683 A7 1.95242 0.00000 0.00000 0.00000 0.00000 1.95242 A8 1.89299 0.00001 -0.00006 0.00005 -0.00001 1.89299 A9 1.90573 0.00000 -0.00003 -0.00001 -0.00004 1.90568 A10 1.90351 0.00000 0.00013 -0.00006 0.00008 1.90358 A11 1.92464 0.00001 0.00009 0.00005 0.00014 1.92478 A12 1.88299 -0.00001 -0.00014 -0.00004 -0.00017 1.88282 A13 2.18205 0.00002 0.00009 0.00001 0.00010 2.18215 A14 2.01234 -0.00001 0.00001 -0.00001 0.00000 2.01234 A15 2.08878 -0.00001 -0.00009 0.00000 -0.00010 2.08868 A16 2.12656 0.00000 0.00002 -0.00001 0.00001 2.12657 A17 2.12540 0.00001 0.00004 0.00001 0.00006 2.12546 A18 2.03122 -0.00001 -0.00006 -0.00001 -0.00006 2.03115 A19 2.12538 0.00001 -0.00001 0.00003 0.00002 2.12541 A20 2.12855 0.00001 0.00006 0.00001 0.00006 2.12861 A21 2.02925 -0.00002 -0.00005 -0.00004 -0.00009 2.02916 A22 2.17335 0.00003 0.00011 0.00005 0.00017 2.17351 A23 2.01675 -0.00002 -0.00002 -0.00006 -0.00008 2.01667 A24 2.09297 -0.00001 -0.00009 0.00000 -0.00009 2.09288 D1 1.18126 0.00000 0.00030 0.00009 0.00039 1.18165 D2 -3.00177 0.00001 0.00043 0.00006 0.00048 -3.00129 D3 -0.95405 -0.00001 0.00021 0.00004 0.00025 -0.95380 D4 -2.97797 0.00001 0.00046 0.00010 0.00056 -2.97741 D5 -0.87781 0.00001 0.00059 0.00006 0.00065 -0.87716 D6 1.16991 0.00000 0.00037 0.00004 0.00041 1.17032 D7 -0.93431 -0.00001 0.00026 0.00005 0.00030 -0.93401 D8 1.16584 0.00000 0.00038 0.00001 0.00039 1.16624 D9 -3.06962 -0.00001 0.00016 -0.00001 0.00016 -3.06946 D10 2.10879 0.00000 0.00059 -0.00019 0.00040 2.10919 D11 -1.01647 0.00000 0.00054 -0.00011 0.00043 -1.01605 D12 -0.01097 0.00000 0.00052 -0.00021 0.00031 -0.01066 D13 -3.13623 0.00000 0.00046 -0.00014 0.00033 -3.13590 D14 -2.06975 0.00000 0.00058 -0.00018 0.00041 -2.06934 D15 1.08818 0.00000 0.00053 -0.00010 0.00043 1.08861 D16 -2.04699 0.00001 0.00069 0.00038 0.00107 -2.04591 D17 1.08904 0.00000 0.00057 0.00034 0.00091 1.08995 D18 2.14219 0.00000 0.00068 0.00035 0.00103 2.14322 D19 -1.00497 0.00000 0.00056 0.00031 0.00087 -1.00410 D20 0.07748 0.00001 0.00071 0.00040 0.00112 0.07859 D21 -3.06968 0.00001 0.00059 0.00036 0.00095 -3.06873 D22 3.13926 -0.00001 -0.00028 0.00000 -0.00028 3.13898 D23 -0.00577 0.00000 -0.00002 -0.00009 -0.00011 -0.00588 D24 0.00346 -0.00001 -0.00015 0.00005 -0.00011 0.00335 D25 -3.14157 0.00001 0.00011 -0.00004 0.00006 -3.14151 D26 -3.13163 0.00000 -0.00008 -0.00006 -0.00013 -3.13176 D27 -0.00703 -0.00001 -0.00002 -0.00014 -0.00016 -0.00719 D28 0.01132 0.00000 0.00007 -0.00007 0.00000 0.01132 D29 3.13591 0.00000 0.00012 -0.00015 -0.00002 3.13589 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002399 0.001800 NO RMS Displacement 0.000619 0.001200 YES Predicted change in Energy=-3.066619D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042906 1.453916 -0.139813 2 6 0 0.775448 0.655842 0.973325 3 6 0 0.429354 1.165775 2.351024 4 6 0 1.286614 1.695621 3.198033 5 6 0 1.077275 3.411890 -1.304192 6 6 0 0.540309 2.875220 -0.228856 7 1 0 0.186051 0.955372 -1.092068 8 1 0 0.483174 -0.388059 0.897382 9 1 0 -0.608262 1.078330 2.627037 10 1 0 0.983401 2.044721 4.166787 11 1 0 1.425106 4.427394 -1.315688 12 1 0 0.447360 3.456173 0.670944 13 1 0 1.191001 2.859838 -2.219347 14 1 0 2.328757 1.799320 2.957910 15 1 0 -1.022912 1.450896 0.074532 16 1 0 1.844877 0.714693 0.808707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553260 0.000000 3 C 2.537052 1.509260 0.000000 4 C 3.570216 2.508337 1.316456 0.000000 5 C 2.501871 3.588034 4.338829 4.822803 0.000000 6 C 1.508458 2.534989 3.096820 3.700269 1.316318 7 H 1.084355 2.168630 3.458084 4.490454 2.621785 8 H 2.159278 1.086702 2.128467 3.206280 4.431647 9 H 2.867149 2.197251 1.077254 2.073075 4.872484 10 H 4.447514 3.488614 2.092012 1.073449 5.639998 11 H 3.483494 4.459399 5.007440 5.277825 1.073483 12 H 2.197713 2.835654 2.840584 3.192189 2.073624 13 H 2.760290 3.901723 4.933381 5.541890 1.074804 14 H 3.865269 2.767470 2.092229 1.074465 4.725685 15 H 1.087163 2.161953 2.715287 3.892308 3.187031 16 H 2.166388 1.083624 2.141477 2.642491 3.511186 6 7 8 9 10 6 C 0.000000 7 H 2.134585 0.000000 8 H 3.452632 2.418884 0.000000 9 H 3.564289 3.804970 2.516593 0.000000 10 H 4.495302 5.429365 4.105808 2.416223 0.000000 11 H 2.091246 3.693264 5.382704 5.558408 5.994145 12 H 1.075075 3.070912 3.851062 3.254962 3.807947 13 H 2.094204 2.430570 4.556737 5.467957 6.441290 14 H 3.809407 4.658944 3.526553 3.042266 1.825264 15 H 2.136447 1.751597 2.515379 2.612666 4.596137 16 H 2.728793 2.534280 1.754468 3.075134 3.713195 11 12 13 14 15 11 H 0.000000 12 H 2.417843 0.000000 13 H 1.824454 3.043419 0.000000 14 H 5.097744 3.393380 5.405846 0.000000 15 H 4.096956 2.557058 3.485457 4.434970 0.000000 16 H 4.298071 3.080219 3.768065 2.455531 3.050446 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 -0.702815 -0.958085 0.262582 2 6 0 0.659613 -0.916303 -0.482172 3 6 0 1.697060 -0.135511 0.287201 4 6 0 2.276124 0.969604 -0.132875 5 6 0 -2.537938 0.683437 -0.181365 6 6 0 -1.352580 0.402162 0.317139 7 1 0 -1.362708 -1.659561 -0.235714 8 1 0 1.010018 -1.936215 -0.616022 9 1 0 1.955553 -0.539584 1.251765 10 1 0 3.007832 1.485865 0.459046 11 1 0 -2.954875 1.671060 -0.125424 12 1 0 -0.772883 1.174246 0.790028 13 1 0 -3.142898 -0.061464 -0.665461 14 1 0 2.043818 1.402122 -1.088614 15 1 0 -0.535935 -1.325780 1.271975 16 1 0 0.515291 -0.482511 -1.464637 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0085603 1.9299923 1.6594982 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6626582542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692661221 A.U. after 8 cycles Convg = 0.4077D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009082 0.000007139 0.000003384 2 6 -0.000006316 0.000009113 0.000007172 3 6 -0.000007028 -0.000009505 -0.000020152 4 6 0.000010895 0.000007752 0.000014797 5 6 -0.000003859 -0.000006478 0.000014529 6 6 0.000001473 -0.000000744 -0.000011457 7 1 -0.000001645 -0.000001602 -0.000003175 8 1 -0.000001337 -0.000002704 -0.000001237 9 1 -0.000001975 -0.000001444 -0.000001393 10 1 0.000002476 0.000001109 0.000001542 11 1 0.000000255 -0.000000822 -0.000000149 12 1 -0.000001076 0.000002220 0.000001806 13 1 -0.000001376 0.000001127 -0.000002632 14 1 0.000001369 0.000002841 0.000002020 15 1 -0.000003762 -0.000001924 -0.000003418 16 1 0.000002824 -0.000006078 -0.000001638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020152 RMS 0.000006157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000026121 RMS 0.000004153 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 DE= -4.88D-08 DEPred=-3.07D-08 R= 1.59D+00 Trust test= 1.59D+00 RLast= 2.99D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00227 0.00281 0.02091 0.02155 0.02168 Eigenvalues --- 0.02210 0.03688 0.05219 0.05274 0.05420 Eigenvalues --- 0.05570 0.05867 0.06672 0.08360 0.09906 Eigenvalues --- 0.13176 0.13571 0.15675 0.15696 0.16000 Eigenvalues --- 0.16004 0.16065 0.16079 0.21506 0.22012 Eigenvalues --- 0.22173 0.22301 0.28125 0.33735 0.33932 Eigenvalues --- 0.34944 0.37163 0.37230 0.37231 0.37233 Eigenvalues --- 0.37238 0.37270 0.37299 0.40241 0.46498 Eigenvalues --- 0.49062 0.74861 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.10090494D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85845 0.35477 -0.44869 0.21702 0.01845 Iteration 1 RMS(Cart)= 0.00009742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93524 0.00000 -0.00002 0.00002 0.00001 2.93524 R2 2.85057 -0.00001 -0.00003 0.00000 -0.00003 2.85054 R3 2.04913 0.00000 0.00001 0.00000 0.00001 2.04914 R4 2.05444 0.00000 0.00001 0.00000 0.00001 2.05445 R5 2.85209 0.00000 -0.00002 0.00000 -0.00003 2.85206 R6 2.05357 0.00000 0.00001 0.00000 0.00001 2.05358 R7 2.04775 0.00000 0.00001 0.00000 0.00001 2.04776 R8 2.48774 0.00003 0.00003 0.00001 0.00004 2.48778 R9 2.03572 0.00000 0.00000 0.00000 0.00001 2.03572 R10 2.02852 0.00000 0.00000 0.00000 0.00000 2.02853 R11 2.03044 0.00000 0.00000 0.00000 0.00000 2.03045 R12 2.48748 -0.00001 -0.00001 -0.00002 -0.00002 2.48746 R13 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R14 2.03108 0.00000 0.00000 0.00000 0.00000 2.03109 R15 2.03160 0.00000 0.00001 0.00000 0.00001 2.03160 A1 1.95079 0.00000 -0.00001 0.00001 0.00000 1.95079 A2 1.90801 0.00000 0.00001 -0.00001 0.00000 1.90801 A3 1.89614 0.00000 0.00001 -0.00001 0.00000 1.89614 A4 1.91541 0.00000 0.00002 0.00000 0.00002 1.91543 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 1.87683 0.00000 -0.00004 0.00001 -0.00004 1.87680 A7 1.95242 0.00000 0.00001 0.00000 0.00000 1.95243 A8 1.89299 0.00000 -0.00001 0.00000 -0.00001 1.89297 A9 1.90568 0.00000 0.00001 -0.00001 0.00001 1.90569 A10 1.90358 0.00000 0.00002 -0.00001 0.00001 1.90360 A11 1.92478 0.00000 0.00001 0.00001 0.00002 1.92480 A12 1.88282 0.00000 -0.00004 0.00001 -0.00003 1.88279 A13 2.18215 0.00001 0.00003 0.00000 0.00003 2.18218 A14 2.01234 -0.00001 -0.00002 -0.00001 -0.00002 2.01232 A15 2.08868 0.00000 -0.00001 0.00000 -0.00001 2.08867 A16 2.12657 0.00000 0.00001 0.00000 0.00001 2.12658 A17 2.12546 0.00000 0.00001 0.00000 0.00002 2.12547 A18 2.03115 0.00000 -0.00002 0.00000 -0.00002 2.03113 A19 2.12541 0.00000 0.00000 0.00000 0.00000 2.12540 A20 2.12861 0.00000 0.00002 0.00000 0.00001 2.12863 A21 2.02916 0.00000 -0.00002 0.00000 -0.00001 2.02915 A22 2.17351 0.00000 0.00002 0.00000 0.00001 2.17353 A23 2.01667 0.00000 0.00000 0.00000 0.00000 2.01667 A24 2.09288 0.00000 -0.00001 0.00000 -0.00001 2.09287 D1 1.18165 0.00000 -0.00002 -0.00005 -0.00006 1.18159 D2 -3.00129 0.00000 0.00001 -0.00006 -0.00005 -3.00134 D3 -0.95380 0.00000 -0.00004 -0.00006 -0.00010 -0.95390 D4 -2.97741 0.00000 0.00002 -0.00005 -0.00003 -2.97744 D5 -0.87716 0.00000 0.00005 -0.00007 -0.00002 -0.87719 D6 1.17032 0.00000 0.00000 -0.00006 -0.00006 1.17026 D7 -0.93401 0.00000 -0.00002 -0.00005 -0.00007 -0.93408 D8 1.16624 0.00000 0.00001 -0.00007 -0.00006 1.16618 D9 -3.06946 0.00000 -0.00004 -0.00006 -0.00010 -3.06956 D10 2.10919 0.00000 0.00004 -0.00016 -0.00012 2.10908 D11 -1.01605 0.00000 0.00002 -0.00012 -0.00010 -1.01615 D12 -0.01066 0.00000 0.00001 -0.00015 -0.00014 -0.01080 D13 -3.13590 0.00000 -0.00001 -0.00012 -0.00012 -3.13602 D14 -2.06934 0.00000 0.00005 -0.00016 -0.00011 -2.06945 D15 1.08861 0.00000 0.00003 -0.00013 -0.00009 1.08851 D16 -2.04591 0.00000 -0.00002 0.00012 0.00010 -2.04581 D17 1.08995 0.00000 -0.00002 0.00011 0.00009 1.09004 D18 2.14322 0.00000 -0.00003 0.00013 0.00011 2.14333 D19 -1.00410 0.00000 -0.00003 0.00012 0.00009 -1.00401 D20 0.07859 0.00000 0.00000 0.00012 0.00013 0.07872 D21 -3.06873 0.00000 0.00000 0.00011 0.00011 -3.06862 D22 3.13898 0.00000 -0.00001 0.00001 0.00000 3.13898 D23 -0.00588 0.00000 0.00003 0.00000 0.00003 -0.00585 D24 0.00335 0.00000 -0.00001 0.00003 0.00002 0.00336 D25 -3.14151 0.00000 0.00003 0.00002 0.00004 -3.14147 D26 -3.13176 0.00000 0.00000 0.00003 0.00004 -3.13172 D27 -0.00719 0.00000 0.00002 0.00000 0.00002 -0.00717 D28 0.01132 0.00000 0.00002 0.00005 0.00007 0.01139 D29 3.13589 0.00000 0.00004 0.00002 0.00005 3.13594 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000321 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-2.526622D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5085 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0844 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0872 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5093 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0867 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0836 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3165 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0773 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0745 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3163 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0735 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0748 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0751 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.7718 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.3208 -DE/DX = 0.0 ! ! A3 A(2,1,15) 108.6409 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.7447 -DE/DX = 0.0 ! ! A5 A(6,1,15) 109.7262 -DE/DX = 0.0 ! ! A6 A(7,1,15) 107.5345 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.8655 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.4601 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.1877 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.0674 -DE/DX = 0.0 ! ! A11 A(3,2,16) 110.2815 -DE/DX = 0.0 ! ! A12 A(8,2,16) 107.8776 -DE/DX = 0.0 ! ! A13 A(2,3,4) 125.0279 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.2985 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.6728 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.8436 -DE/DX = 0.0 ! ! A17 A(3,4,14) 121.7797 -DE/DX = 0.0 ! ! A18 A(10,4,14) 116.3764 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.7768 -DE/DX = 0.0 ! ! A20 A(6,5,13) 121.9606 -DE/DX = 0.0 ! ! A21 A(11,5,13) 116.2625 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.5332 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.5468 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.9135 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 67.7036 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -171.9611 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -54.6486 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -170.5931 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -50.2578 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 67.0547 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -53.5149 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) 66.8204 -DE/DX = 0.0 ! ! D9 D(15,1,2,16) -175.8671 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 120.8478 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -58.2151 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -0.6108 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -179.6738 -DE/DX = 0.0 ! ! D14 D(15,1,6,5) -118.5645 -DE/DX = 0.0 ! ! D15 D(15,1,6,12) 62.3725 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -117.2222 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 62.4495 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 122.7976 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -57.5307 -DE/DX = 0.0 ! ! D20 D(16,2,3,4) 4.503 -DE/DX = 0.0 ! ! D21 D(16,2,3,9) -175.8253 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 179.8502 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) -0.3369 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.1918 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) -179.9953 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -179.4366 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) -0.412 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) 0.6484 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) 179.6731 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042906 1.453916 -0.139813 2 6 0 0.775448 0.655842 0.973325 3 6 0 0.429354 1.165775 2.351024 4 6 0 1.286614 1.695621 3.198033 5 6 0 1.077275 3.411890 -1.304192 6 6 0 0.540309 2.875220 -0.228856 7 1 0 0.186051 0.955372 -1.092068 8 1 0 0.483174 -0.388059 0.897382 9 1 0 -0.608262 1.078330 2.627037 10 1 0 0.983401 2.044721 4.166787 11 1 0 1.425106 4.427394 -1.315688 12 1 0 0.447360 3.456173 0.670944 13 1 0 1.191001 2.859838 -2.219347 14 1 0 2.328757 1.799320 2.957910 15 1 0 -1.022912 1.450896 0.074532 16 1 0 1.844877 0.714693 0.808707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553260 0.000000 3 C 2.537052 1.509260 0.000000 4 C 3.570216 2.508337 1.316456 0.000000 5 C 2.501871 3.588034 4.338829 4.822803 0.000000 6 C 1.508458 2.534989 3.096820 3.700269 1.316318 7 H 1.084355 2.168630 3.458084 4.490454 2.621785 8 H 2.159278 1.086702 2.128467 3.206280 4.431647 9 H 2.867149 2.197251 1.077254 2.073075 4.872484 10 H 4.447514 3.488614 2.092012 1.073449 5.639998 11 H 3.483494 4.459399 5.007440 5.277825 1.073483 12 H 2.197713 2.835654 2.840584 3.192189 2.073624 13 H 2.760290 3.901723 4.933381 5.541890 1.074804 14 H 3.865269 2.767470 2.092229 1.074465 4.725685 15 H 1.087163 2.161953 2.715287 3.892308 3.187031 16 H 2.166388 1.083624 2.141477 2.642491 3.511186 6 7 8 9 10 6 C 0.000000 7 H 2.134585 0.000000 8 H 3.452632 2.418884 0.000000 9 H 3.564289 3.804970 2.516593 0.000000 10 H 4.495302 5.429365 4.105808 2.416223 0.000000 11 H 2.091246 3.693264 5.382704 5.558408 5.994145 12 H 1.075075 3.070912 3.851062 3.254962 3.807947 13 H 2.094204 2.430570 4.556737 5.467957 6.441290 14 H 3.809407 4.658944 3.526553 3.042266 1.825264 15 H 2.136447 1.751597 2.515379 2.612666 4.596137 16 H 2.728793 2.534280 1.754468 3.075134 3.713195 11 12 13 14 15 11 H 0.000000 12 H 2.417843 0.000000 13 H 1.824454 3.043419 0.000000 14 H 5.097744 3.393380 5.405846 0.000000 15 H 4.096956 2.557058 3.485457 4.434970 0.000000 16 H 4.298071 3.080219 3.768065 2.455531 3.050446 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 -0.702815 -0.958085 0.262582 2 6 0 0.659613 -0.916303 -0.482172 3 6 0 1.697060 -0.135511 0.287201 4 6 0 2.276124 0.969604 -0.132875 5 6 0 -2.537938 0.683437 -0.181365 6 6 0 -1.352580 0.402162 0.317139 7 1 0 -1.362708 -1.659561 -0.235714 8 1 0 1.010018 -1.936215 -0.616022 9 1 0 1.955553 -0.539584 1.251765 10 1 0 3.007832 1.485865 0.459046 11 1 0 -2.954875 1.671060 -0.125424 12 1 0 -0.772883 1.174246 0.790028 13 1 0 -3.142898 -0.061464 -0.665461 14 1 0 2.043818 1.402122 -1.088614 15 1 0 -0.535935 -1.325780 1.271975 16 1 0 0.515291 -0.482511 -1.464637 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0085603 1.9299923 1.6594982 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17352 -11.16858 -11.16831 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35807 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43551 0.50525 0.52539 Alpha virt. eigenvalues -- 0.59831 0.60601 0.86676 0.87431 0.94277 Alpha virt. eigenvalues -- 0.95010 0.96971 1.01303 1.02699 1.04079 Alpha virt. eigenvalues -- 1.08676 1.10365 1.11573 1.11997 1.14073 Alpha virt. eigenvalues -- 1.17224 1.19478 1.29577 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38375 1.40007 1.40322 1.43620 Alpha virt. eigenvalues -- 1.44693 1.53745 1.59656 1.63877 1.66025 Alpha virt. eigenvalues -- 1.73925 1.77061 2.01322 2.08156 2.33005 Alpha virt. eigenvalues -- 2.48420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462620 0.248859 -0.091477 0.000617 -0.080358 0.265658 2 C 0.248859 5.455954 0.270164 -0.078905 0.000539 -0.090471 3 C -0.091477 0.270164 5.288897 0.541974 0.000198 -0.000162 4 C 0.000617 -0.078905 0.541974 5.195656 0.000054 0.000109 5 C -0.080358 0.000539 0.000198 0.000054 5.195732 0.544569 6 C 0.265658 -0.090471 -0.000162 0.000109 0.544569 5.290706 7 H 0.393966 -0.037508 0.003525 -0.000048 0.001973 -0.050608 8 H -0.044833 0.386851 -0.048692 0.001059 -0.000026 0.004085 9 H 0.000036 -0.040627 0.397756 -0.041058 0.000000 0.000154 10 H -0.000071 0.002579 -0.051580 0.395996 0.000000 0.000002 11 H 0.002671 -0.000070 0.000001 0.000000 0.396777 -0.051772 12 H -0.039531 -0.001726 0.004259 0.001673 -0.038968 0.394986 13 H -0.001840 0.000012 -0.000001 0.000000 0.399797 -0.054820 14 H 0.000001 -0.001787 -0.054382 0.399411 0.000004 0.000066 15 H 0.383744 -0.048718 -0.001456 0.000181 0.000664 -0.048370 16 H -0.041346 0.388729 -0.048857 0.001850 0.000863 -0.000315 7 8 9 10 11 12 1 C 0.393966 -0.044833 0.000036 -0.000071 0.002671 -0.039531 2 C -0.037508 0.386851 -0.040627 0.002579 -0.000070 -0.001726 3 C 0.003525 -0.048692 0.397756 -0.051580 0.000001 0.004259 4 C -0.000048 0.001059 -0.041058 0.395996 0.000000 0.001673 5 C 0.001973 -0.000026 0.000000 0.000000 0.396777 -0.038968 6 C -0.050608 0.004085 0.000154 0.000002 -0.051772 0.394986 7 H 0.491665 -0.002193 -0.000037 0.000001 0.000058 0.002173 8 H -0.002193 0.503814 -0.000653 -0.000063 0.000001 0.000020 9 H -0.000037 -0.000653 0.460400 -0.002096 0.000000 0.000078 10 H 0.000001 -0.000063 -0.002096 0.466343 0.000000 0.000035 11 H 0.000058 0.000001 0.000000 0.000000 0.467841 -0.001941 12 H 0.002173 0.000020 0.000078 0.000035 -0.001941 0.441880 13 H 0.002396 -0.000001 0.000000 0.000000 -0.021971 0.002189 14 H 0.000000 0.000055 0.002299 -0.021368 0.000000 0.000050 15 H -0.023281 -0.000456 0.001980 0.000000 -0.000066 -0.000048 16 H -0.000743 -0.021917 0.002209 0.000054 -0.000011 0.000339 13 14 15 16 1 C -0.001840 0.000001 0.383744 -0.041346 2 C 0.000012 -0.001787 -0.048718 0.388729 3 C -0.000001 -0.054382 -0.001456 -0.048857 4 C 0.000000 0.399411 0.000181 0.001850 5 C 0.399797 0.000004 0.000664 0.000863 6 C -0.054820 0.000066 -0.048370 -0.000315 7 H 0.002396 0.000000 -0.023281 -0.000743 8 H -0.000001 0.000055 -0.000456 -0.021917 9 H 0.000000 0.002299 0.001980 0.002209 10 H 0.000000 -0.021368 0.000000 0.000054 11 H -0.021971 0.000000 -0.000066 -0.000011 12 H 0.002189 0.000050 -0.000048 0.000339 13 H 0.472544 0.000000 0.000083 0.000046 14 H 0.000000 0.464953 0.000006 0.002248 15 H 0.000083 0.000006 0.514255 0.003157 16 H 0.000046 0.002248 0.003157 0.489416 Mulliken atomic charges: 1 1 C -0.458715 2 C -0.453876 3 C -0.210167 4 C -0.418569 5 C -0.421820 6 C -0.203819 7 H 0.218664 8 H 0.222949 9 H 0.219559 10 H 0.210168 11 H 0.208482 12 H 0.234533 13 H 0.201567 14 H 0.208444 15 H 0.218325 16 H 0.224277 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021726 2 C -0.006650 3 C 0.009393 4 C 0.000042 5 C -0.011772 6 C 0.030714 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0683 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= -0.2968 Z= 0.0516 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0491 YY= -37.4382 ZZ= -39.2188 XY= 0.8902 XZ= 2.1009 YZ= -0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1470 YY= 1.4638 ZZ= -0.3168 XY= 0.8902 XZ= 2.1009 YZ= -0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7496 YYY= 0.4724 ZZZ= 0.0857 XYY= -0.1318 XXY= 4.9270 XXZ= -1.0534 XZZ= 4.0075 YZZ= -0.8152 YYZ= -0.1332 XYZ= -1.8098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9021 YYYY= -212.8659 ZZZZ= -90.0076 XXXY= 11.2268 XXXZ= 30.2878 YYYX= -2.8082 YYYZ= 1.4240 ZZZX= 2.5788 ZZZY= -2.9713 XXYY= -148.5374 XXZZ= -145.8868 YYZZ= -50.9550 XXYZ= 1.2990 YYXZ= -0.0220 ZZXY= 3.3540 N-N= 2.176626582542D+02 E-N=-9.735420946508D+02 KE= 2.312810565785D+02 1|1|UNPC-CHWS-LAP72|FOpt|RHF|3-21G|C6H10|ECM10|27-Nov-2012|0||# opt hf /3-21g geom=connectivity||hexadiene opt gauche C1||0,1|C,0.0429063812, 1.4539159934,-0.1398126932|C,0.7754477806,0.6558417346,0.9733253651|C, 0.4293535701,1.1657745358,2.3510238097|C,1.2866135319,1.6956211096,3.1 98033024|C,1.0772749974,3.4118899176,-1.3041917537|C,0.5403092762,2.87 52204157,-0.2288558787|H,0.1860507494,0.9553723202,-1.0920680924|H,0.4 831744212,-0.3880592012,0.8973817886|H,-0.6082621526,1.0783300667,2.62 70372943|H,0.98340132,2.0447206732,4.1667873304|H,1.4251059309,4.42739 35931,-1.3156882426|H,0.4473598197,3.4561729205,0.6709440275|H,1.19100 10755,2.8598380922,-2.2193466894|H,2.3287567288,1.7993201086,2.9579100 577|H,-1.0229123734,1.4508955461,0.0745319913|H,1.8448769329,0.7146927 238,0.8087069215||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6926612|R MSD=4.077e-009|RMSF=6.157e-006|Dipole=-0.0652244,-0.1155547,0.0185812| Quadrupole=0.0203055,-0.4170028,0.3966972,1.0403447,-0.8151073,1.40126 54|PG=C01 [X(C6H10)]||@ DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 2 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 16:52:36 2012.