Entering Link 1 = C:\G09W\l1.exe PID= 4416. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 27-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\gauche hexadiene C2.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 C2 ----------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.36269 0.59585 0. C 1.03247 0.59585 0. C 1.73 1.71228 0.4607 C 1.03235 2.82987 0.92059 C -0.36248 2.8287 -0.92322 C -1.06008 1.71223 -0.46142 H -0.67889 -0.23996 -0.5885 H 1.34862 -0.23966 0.58894 H 2.82968 1.71212 0.46132 H 1.56739 3.68645 1.274 H -0.89745 3.68494 -1.27755 H -2.15968 1.71233 -0.46165 H 0.70752 2.82874 -0.92305 H -0.03765 2.83025 0.91981 H -0.67889 0.41943 1.00687 H 1.34862 0.41882 -1.00678 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) 44.88 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 167.2767 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -77.5167 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 167.2746 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -70.3286 estimate D2E/DX2 ! ! D6 D(7,1,2,16) 44.8779 estimate D2E/DX2 ! ! D7 D(15,1,2,3) -77.5146 estimate D2E/DX2 ! ! D8 D(15,1,2,8) 44.8821 estimate D2E/DX2 ! ! D9 D(15,1,2,16) 160.0886 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 179.9892 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -122.3797 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 57.5946 estimate D2E/DX2 ! ! D14 D(15,1,6,5) 122.4095 estimate D2E/DX2 ! ! D15 D(15,1,6,12) -57.6162 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 179.9619 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -122.4536 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 57.5651 estimate D2E/DX2 ! ! D20 D(16,2,3,4) 122.3399 estimate D2E/DX2 ! ! D21 D(16,2,3,9) -57.6414 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 -0.362694 0.595855 0.000000 2 6 0 1.032466 0.595855 0.000000 3 6 0 1.730004 1.712285 0.460702 4 6 0 1.032350 2.829873 0.920586 5 6 0 -0.362475 2.828703 -0.923215 6 6 0 -1.060076 1.712233 -0.461419 7 1 0 -0.678889 -0.239964 -0.588496 8 1 0 1.348618 -0.239664 0.588945 9 1 0 2.829684 1.712117 0.461319 10 1 0 1.567395 3.686452 1.273996 11 1 0 -0.897451 3.684943 -1.277552 12 1 0 -2.159680 1.712333 -0.461655 13 1 0 0.707525 2.828740 -0.923054 14 1 0 -0.037650 2.830250 0.919809 15 1 0 -0.678889 0.419431 1.006874 16 1 0 1.348618 0.418823 -1.006781 --------------------------------------------------------------------- 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 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.745922 2.311956 0.000000 6 C 1.394829 2.416183 2.938512 2.745415 1.395138 7 H 1.070000 1.993403 3.273356 3.824861 3.103042 8 H 1.993374 1.070000 1.992989 3.103557 3.824833 9 H 3.413229 2.165375 1.099680 2.165806 3.654255 10 H 3.860065 3.385411 2.141313 1.070000 3.047601 11 H 3.385346 3.859946 3.717045 3.047472 1.070000 12 H 2.165365 3.413128 3.997547 3.653565 2.165471 13 H 2.642569 2.437906 2.051028 1.872036 1.070000 14 H 2.438078 2.642672 2.141313 1.070000 1.871431 15 H 1.070000 1.993403 2.787927 2.957366 3.103217 16 H 1.993374 1.070000 1.992989 3.102890 2.956746 6 7 8 9 10 6 C 0.000000 7 H 1.993119 0.000000 8 H 3.273373 2.344601 0.000000 9 H 3.997709 4.150038 2.453425 0.000000 10 H 3.716559 4.891974 3.991434 2.480285 0.000000 11 H 2.141053 3.990923 4.891950 4.561496 3.547656 12 H 1.099604 2.453629 4.149965 5.074016 4.560781 13 H 2.141053 3.383934 3.480264 2.768915 2.510393 14 H 2.050148 3.480285 3.384609 3.111597 1.853294 15 H 1.993119 1.726270 2.172523 3.778723 3.973735 16 H 2.787855 2.172498 1.726252 2.453871 3.990890 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 2.509612 2.767886 1.987820 0.000000 15 H 3.991233 2.453755 3.384011 2.496160 0.000000 16 H 3.973120 3.778689 2.495137 3.383558 2.857550 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 -0.635337 1.110061 -0.287315 2 6 0 0.635969 1.109633 0.287362 3 6 0 1.461233 -0.006815 0.154306 4 6 0 1.014825 -1.123994 -0.552694 5 6 0 -1.015651 -1.123179 0.552887 6 6 0 -1.460988 -0.006298 -0.154688 7 1 0 -1.165780 1.945727 0.119124 8 1 0 1.166733 1.945305 -0.118645 9 1 0 2.463544 -0.006985 0.606711 10 1 0 1.647855 -1.980587 -0.654781 11 1 0 -1.649178 -1.979405 0.654967 12 1 0 -2.463073 -0.006061 -0.607408 13 1 0 -0.040573 -1.123544 0.993480 14 1 0 0.039494 -1.124042 -0.992727 15 1 0 -0.508704 1.287010 -1.334956 16 1 0 0.509373 1.286140 1.335083 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1389823 4.0838536 2.6887874 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 240.4091177003 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) = -231.558012452 A.U. after 12 cycles Convg = 0.7512D-08 -V/T = 1.9974 ********************************************************************** 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 -- -11.16237 -11.16227 -11.15057 -11.15041 -11.14243 Alpha occ. eigenvalues -- -11.14217 -1.15875 -1.03012 -0.99745 -0.87857 Alpha occ. eigenvalues -- -0.79034 -0.70170 -0.69064 -0.67205 -0.60622 Alpha occ. eigenvalues -- -0.58587 -0.55214 -0.54378 -0.51528 -0.48066 Alpha occ. eigenvalues -- -0.47058 -0.33854 -0.28775 Alpha virt. eigenvalues -- 0.14551 0.21751 0.26217 0.30439 0.31676 Alpha virt. eigenvalues -- 0.33314 0.34414 0.35718 0.38685 0.39257 Alpha virt. eigenvalues -- 0.41171 0.41548 0.44618 0.51733 0.56226 Alpha virt. eigenvalues -- 0.57467 0.67595 0.86846 0.92204 0.93058 Alpha virt. eigenvalues -- 0.99034 1.00615 1.04289 1.06567 1.06719 Alpha virt. eigenvalues -- 1.09945 1.13604 1.17036 1.17208 1.20120 Alpha virt. eigenvalues -- 1.21358 1.27773 1.30508 1.34042 1.36397 Alpha virt. eigenvalues -- 1.36689 1.41311 1.42303 1.43061 1.43538 Alpha virt. eigenvalues -- 1.48122 1.51725 1.53998 1.66805 1.71725 Alpha virt. eigenvalues -- 1.82239 1.95435 2.05558 2.06457 2.31964 Alpha virt. eigenvalues -- 2.86334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.638514 0.194231 -0.093199 -0.005262 -0.109985 0.215267 2 C 0.194231 5.638835 0.215165 -0.109955 -0.005266 -0.093221 3 C -0.093199 0.215165 5.442575 0.550476 -0.047959 0.013441 4 C -0.005262 -0.109955 0.550476 5.492228 -0.164867 -0.048083 5 C -0.109985 -0.005266 -0.047959 -0.164867 5.492167 0.550459 6 C 0.215267 -0.093221 0.013441 -0.048083 0.550459 5.442852 7 H 0.410061 -0.054672 0.006124 -0.000575 0.002735 -0.064670 8 H -0.054672 0.410062 -0.064675 0.002742 -0.000574 0.006126 9 H 0.003341 -0.042445 0.409421 -0.030768 0.000219 -0.000208 10 H -0.000087 0.003312 -0.046145 0.387235 0.004271 0.000820 11 H 0.003313 -0.000087 0.000818 0.004266 0.387270 -0.046172 12 H -0.042423 0.003341 -0.000208 0.000220 -0.030792 0.409433 13 H 0.001713 -0.003744 -0.026437 -0.026806 0.415104 -0.054143 14 H -0.003745 0.001720 -0.054123 0.415104 -0.026862 -0.026513 15 H 0.389570 -0.066535 -0.000774 0.005138 0.001644 -0.065801 16 H -0.066522 0.389547 -0.065828 0.001632 0.005145 -0.000782 7 8 9 10 11 12 1 C 0.410061 -0.054672 0.003341 -0.000087 0.003313 -0.042423 2 C -0.054672 0.410062 -0.042445 0.003312 -0.000087 0.003341 3 C 0.006124 -0.064675 0.409421 -0.046145 0.000818 -0.000208 4 C -0.000575 0.002742 -0.030768 0.387235 0.004266 0.000220 5 C 0.002735 -0.000574 0.000219 0.004271 0.387270 -0.030792 6 C -0.064670 0.006126 -0.000208 0.000820 -0.046172 0.409433 7 H 0.492839 -0.005721 -0.000053 0.000004 -0.000106 -0.001984 8 H -0.005721 0.492855 -0.001989 -0.000106 0.000004 -0.000053 9 H -0.000053 -0.001989 0.443624 -0.001690 0.000002 0.000001 10 H 0.000004 -0.000106 -0.001690 0.459269 -0.000158 0.000002 11 H -0.000106 0.000004 0.000002 -0.000158 0.459217 -0.001692 12 H -0.001984 -0.000053 0.000001 0.000002 -0.001692 0.443596 13 H -0.000280 0.000208 0.000246 0.000970 -0.016742 0.001371 14 H 0.000208 -0.000281 0.001370 -0.016751 0.000970 0.000246 15 H -0.021799 -0.005757 -0.000053 -0.000061 -0.000081 -0.001508 16 H -0.005751 -0.021805 -0.001503 -0.000081 -0.000062 -0.000053 13 14 15 16 1 C 0.001713 -0.003745 0.389570 -0.066522 2 C -0.003744 0.001720 -0.066535 0.389547 3 C -0.026437 -0.054123 -0.000774 -0.065828 4 C -0.026806 0.415104 0.005138 0.001632 5 C 0.415104 -0.026862 0.001644 0.005145 6 C -0.054143 -0.026513 -0.065801 -0.000782 7 H -0.000280 0.000208 -0.021799 -0.005751 8 H 0.000208 -0.000281 -0.005757 -0.021805 9 H 0.000246 0.001370 -0.000053 -0.001503 10 H 0.000970 -0.016751 -0.000061 -0.000081 11 H -0.016742 0.000970 -0.000081 -0.000062 12 H 0.001371 0.000246 -0.001508 -0.000053 13 H 0.430447 -0.009614 0.000291 0.000783 14 H -0.009614 0.430485 0.000784 0.000292 15 H 0.000291 0.000784 0.527037 0.006280 16 H 0.000783 0.000292 0.006280 0.527067 Mulliken atomic charges: 1 1 C -0.480116 2 C -0.480288 3 C -0.238669 4 C -0.472726 5 C -0.472710 6 C -0.238803 7 H 0.243640 8 H 0.243637 9 H 0.220489 10 H 0.209195 11 H 0.209241 12 H 0.220505 13 H 0.286632 14 H 0.286709 15 H 0.231624 16 H 0.231641 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004852 2 C -0.005010 3 C -0.018180 4 C 0.023178 5 C 0.023163 6 C -0.018298 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 540.1266 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 0.3105 Z= 0.0007 Tot= 0.3105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8504 YY= -37.1298 ZZ= -40.8353 XY= 0.0023 XZ= 2.6609 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0881 YY= 1.8087 ZZ= -1.8968 XY= 0.0023 XZ= 2.6609 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0019 YYY= -0.6835 ZZZ= 0.0034 XYY= -0.0028 XXY= -0.2621 XXZ= 0.0002 XZZ= -0.0028 YZZ= 1.5359 YYZ= 0.0002 XYZ= 0.1817 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -341.3253 YYYY= -279.8472 ZZZZ= -100.8512 XXXY= 0.0102 XXXZ= 16.8861 YYYX= 0.0014 YYYZ= 0.0024 ZZZX= 6.3683 ZZZY= -0.0060 XXYY= -100.3262 XXZZ= -80.9539 YYZZ= -64.7880 XXYZ= -0.0064 YYXZ= -4.2429 ZZXY= 0.0029 N-N= 2.404091177003D+02 E-N=-1.019679496671D+03 KE= 2.321665611535D+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 -0.070433939 -0.054904620 0.033687031 2 6 0.070393507 -0.055061622 -0.033634087 3 6 0.009353626 0.130782610 0.079525192 4 6 0.078981107 -0.062314483 0.036829833 5 6 -0.078880039 -0.062207840 -0.036782562 6 6 -0.009428985 0.130358277 -0.079676572 7 1 -0.008740394 -0.017157349 -0.000580469 8 1 0.008735298 -0.017170970 0.000582825 9 1 -0.018448735 0.000550574 -0.001238022 10 1 0.000967561 0.003552401 0.001417958 11 1 -0.000951874 0.003558848 -0.001416837 12 1 0.018395235 0.000548852 0.001243914 13 1 -0.024334873 0.008853138 -0.027526016 14 1 0.024386037 0.008887228 0.027572072 15 1 -0.011271986 -0.009129575 0.015932211 16 1 0.011278455 -0.009145468 -0.015936473 ------------------------------------------------------------------- Cartesian Forces: Max 0.130782610 RMS 0.044098530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.204381361 RMS 0.073512126 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=-5.04158497D-01 EMin= 2.14924768D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.30803614 RMS(Int)= 0.01396510 Iteration 2 RMS(Cart)= 0.02945036 RMS(Int)= 0.00066923 Iteration 3 RMS(Cart)= 0.00047164 RMS(Int)= 0.00064808 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00064808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.18565 0.00000 0.08017 0.08017 2.71664 R2 2.63584 0.16021 0.00000 0.06914 0.06914 2.70499 R3 2.02201 0.01630 0.00000 0.00778 0.00778 2.02979 R4 2.02201 0.01983 0.00000 0.00946 0.00946 2.03147 R5 2.63562 0.16044 0.00000 0.06923 0.06923 2.70485 R6 2.02201 0.01631 0.00000 0.00778 0.00778 2.02979 R7 2.02201 0.01984 0.00000 0.00947 0.00947 2.03147 R8 2.63697 -0.07042 0.00000 -0.03042 -0.03042 2.60655 R9 2.07809 -0.01845 0.00000 -0.00917 -0.00917 2.06892 R10 2.02201 0.00380 0.00000 0.00181 0.00181 2.02382 R11 2.02201 -0.02440 0.00000 -0.01164 -0.01164 2.01036 R12 2.63643 -0.07018 0.00000 -0.03031 -0.03031 2.60612 R13 2.02201 0.00379 0.00000 0.00181 0.00181 2.02382 R14 2.02201 -0.02434 0.00000 -0.01161 -0.01161 2.01039 R15 2.07795 -0.01840 0.00000 -0.00914 -0.00914 2.06881 A1 2.09437 0.20429 0.00000 0.11864 0.11875 2.21312 A2 1.87078 -0.02660 0.00000 -0.01399 -0.01266 1.85813 A3 1.87078 -0.08308 0.00000 -0.04792 -0.04938 1.82141 A4 1.87078 -0.11492 0.00000 -0.07133 -0.07093 1.79986 A5 1.87078 -0.00912 0.00000 0.00073 0.00036 1.87115 A6 1.87699 0.01755 0.00000 0.00638 0.00536 1.88235 A7 2.09455 0.20438 0.00000 0.11869 0.11880 2.21335 A8 1.87074 -0.02663 0.00000 -0.01401 -0.01268 1.85806 A9 1.87074 -0.08310 0.00000 -0.04793 -0.04939 1.82135 A10 1.87074 -0.11493 0.00000 -0.07133 -0.07093 1.79981 A11 1.87074 -0.00916 0.00000 0.00070 0.00034 1.87108 A12 1.87696 0.01756 0.00000 0.00638 0.00536 1.88232 A13 2.09429 0.16423 0.00000 0.09485 0.09474 2.18903 A14 2.09462 -0.08208 0.00000 -0.04740 -0.04751 2.04710 A15 2.09427 -0.08214 0.00000 -0.04744 -0.04755 2.04672 A16 2.09440 -0.01117 0.00000 -0.00703 -0.00707 2.08733 A17 2.09440 0.02451 0.00000 0.01544 0.01540 2.10980 A18 2.09440 -0.01334 0.00000 -0.00840 -0.00844 2.08596 A19 2.09440 -0.01114 0.00000 -0.00701 -0.00705 2.08735 A20 2.09440 0.02448 0.00000 0.01541 0.01538 2.10978 A21 2.09440 -0.01334 0.00000 -0.00840 -0.00843 2.08596 A22 2.09440 0.16386 0.00000 0.09464 0.09453 2.18892 A23 2.09453 -0.08189 0.00000 -0.04729 -0.04740 2.04713 A24 2.09426 -0.08199 0.00000 -0.04736 -0.04747 2.04679 D1 0.78330 0.11015 0.00000 0.08304 0.08192 0.86522 D2 2.91953 0.07928 0.00000 0.06012 0.05963 2.97916 D3 -1.35292 0.04607 0.00000 0.03730 0.03724 -1.31569 D4 2.91949 0.07926 0.00000 0.06011 0.05961 2.97911 D5 -1.22747 0.04839 0.00000 0.03719 0.03732 -1.19014 D6 0.78327 0.01517 0.00000 0.01437 0.01493 0.79820 D7 -1.35289 0.04606 0.00000 0.03730 0.03723 -1.31565 D8 0.78334 0.01519 0.00000 0.01438 0.01494 0.79828 D9 2.79407 -0.01802 0.00000 -0.00844 -0.00745 2.78663 D10 0.00026 0.04988 0.00000 0.03822 0.03668 0.03694 D11 3.14140 0.01395 0.00000 0.00964 0.00810 -3.13368 D12 -2.13593 0.03771 0.00000 0.03320 0.03418 -2.10175 D13 1.00521 0.00179 0.00000 0.00462 0.00560 1.01082 D14 2.13645 0.07791 0.00000 0.06025 0.06080 2.19725 D15 -1.00559 0.04199 0.00000 0.03167 0.03222 -0.97337 D16 -0.00099 0.04989 0.00000 0.03823 0.03669 0.03570 D17 3.14093 0.01394 0.00000 0.00963 0.00809 -3.13417 D18 -2.13722 0.03773 0.00000 0.03321 0.03420 -2.10302 D19 1.00470 0.00177 0.00000 0.00461 0.00560 1.01030 D20 2.13523 0.07794 0.00000 0.06026 0.06082 2.19605 D21 -1.00603 0.04199 0.00000 0.03166 0.03222 -0.97381 D22 -3.14153 -0.01793 0.00000 -0.01427 -0.01427 3.12739 D23 0.00006 0.00137 0.00000 0.00109 0.00109 0.00115 D24 -0.00026 0.01801 0.00000 0.01433 0.01433 0.01406 D25 3.14133 0.03731 0.00000 0.02968 0.02968 -3.11217 D26 3.14116 -0.01791 0.00000 -0.01425 -0.01425 3.12691 D27 0.00001 0.01800 0.00000 0.01432 0.01432 0.01434 D28 -0.00044 0.00134 0.00000 0.00107 0.00107 0.00063 D29 -3.14158 0.03726 0.00000 0.02965 0.02964 -3.11194 Item Value Threshold Converged? Maximum Force 0.204381 0.000450 NO RMS Force 0.073512 0.000300 NO Maximum Displacement 0.964608 0.001800 NO RMS Displacement 0.322086 0.001200 NO Predicted change in Energy=-1.983279D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380837 0.637508 -0.066808 2 6 0 1.050529 0.637675 0.066762 3 6 0 1.859812 1.678249 0.624454 4 6 0 1.386780 2.853736 1.169447 5 6 0 -0.716801 2.852105 -1.172045 6 6 0 -1.190070 1.677820 -0.625245 7 1 0 -0.630190 -0.215710 -0.669775 8 1 0 1.299969 -0.215164 0.670232 9 1 0 2.942533 1.516912 0.642675 10 1 0 2.077843 3.564975 1.573827 11 1 0 -1.407680 3.563057 -1.577241 12 1 0 -2.272775 1.516746 -0.643058 13 1 0 0.326783 3.055386 -1.209405 14 1 0 0.343290 3.057524 1.206186 15 1 0 -0.741508 0.453943 0.929113 16 1 0 1.411176 0.453504 -0.929059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437585 0.000000 3 C 2.565443 1.431347 0.000000 4 C 3.092647 2.497980 1.379328 0.000000 5 C 2.497771 3.092216 3.353249 3.147641 0.000000 6 C 1.431418 2.565358 3.295987 3.353187 1.379101 7 H 1.074117 2.023751 3.385591 4.107604 3.109866 8 H 2.023707 1.074119 1.974977 3.110450 4.107248 9 H 3.510201 2.164351 1.094827 2.117771 4.297287 10 H 4.160151 3.449015 2.123342 1.070959 3.982215 11 H 3.448862 4.159735 4.367661 3.982015 1.070958 12 H 2.164383 3.510122 4.325615 4.297099 2.117561 13 H 2.766295 2.828028 2.758573 2.612125 1.063854 14 H 2.828666 2.766612 2.130880 1.063838 2.611891 15 H 1.075007 1.997199 2.891127 3.216579 3.188520 16 H 1.997159 1.075010 2.028467 3.188329 3.215682 6 7 8 9 10 6 C 0.000000 7 H 1.975071 0.000000 8 H 3.385550 2.349710 0.000000 9 H 4.325728 4.181968 2.387229 0.000000 10 H 4.367669 5.163408 3.963713 2.410248 0.000000 11 H 2.123150 3.963214 5.163085 5.295195 4.698734 12 H 1.094765 2.387510 4.181955 5.371457 5.295064 13 H 2.130675 3.450662 3.895719 3.555173 3.327503 14 H 2.758427 3.896275 3.451517 3.073612 1.844273 15 H 2.028574 1.737030 2.163875 3.845011 4.247696 16 H 2.890975 2.163851 1.737014 2.438491 4.048473 11 12 13 14 15 11 H 0.000000 12 H 2.410077 0.000000 13 H 1.844287 3.073412 0.000000 14 H 3.327000 3.554925 2.415649 0.000000 15 H 4.048726 2.438453 3.532990 2.834112 0.000000 16 H 4.246811 3.844968 2.832719 3.532786 2.843740 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 -0.650564 1.074890 -0.305952 2 6 0 0.650282 1.074872 0.305971 3 6 0 1.631023 0.034672 0.236083 4 6 0 1.500751 -1.140510 -0.474216 5 6 0 -1.500546 -1.140386 0.474392 6 6 0 -1.630920 0.034204 -0.236423 7 1 0 -1.171901 1.927734 0.087230 8 1 0 1.171358 1.928085 -0.086759 9 1 0 2.572898 0.196072 0.770375 10 1 0 2.301675 -1.851473 -0.471919 11 1 0 -2.301233 -1.851615 0.472190 12 1 0 -2.572684 0.195215 -0.770901 13 1 0 -0.620488 -1.343641 1.036505 14 1 0 0.620599 -1.344325 -1.035948 15 1 0 -0.455493 1.259037 -1.346951 16 1 0 0.455113 1.258461 1.347052 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2243037 2.9299152 2.1385228 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0226189584 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) = -231.646207886 A.U. after 12 cycles Convg = 0.9611D-08 -V/T = 2.0004 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 -0.049833448 -0.029071027 0.034594447 2 6 0.049805774 -0.029171787 -0.034558116 3 6 -0.001028103 0.110284316 0.051410219 4 6 0.034410529 -0.061932013 -0.021520693 5 6 -0.034354216 -0.061707104 0.021555675 6 6 0.001036505 0.109970612 -0.051491992 7 1 -0.001928558 -0.017802755 0.003466524 8 1 0.001929769 -0.017812490 -0.003459963 9 1 -0.014054081 -0.000532862 -0.002771962 10 1 -0.001488985 0.002453773 0.001934223 11 1 0.001494495 0.002459390 -0.001937162 12 1 0.014011451 -0.000535680 0.002786158 13 1 0.002805236 0.003686917 -0.000679488 14 1 -0.002812659 0.003680901 0.000671185 15 1 -0.015753366 -0.006981465 0.008386297 16 1 0.015759657 -0.006988727 -0.008385350 ------------------------------------------------------------------- Cartesian Forces: Max 0.110284316 RMS 0.032729136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.080615089 RMS 0.019781623 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.82D-02 DEPred=-1.98D-01 R= 4.45D-01 Trust test= 4.45D-01 RLast= 3.54D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 0.344 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.14731. Iteration 1 RMS(Cart)= 0.34177520 RMS(Int)= 0.01710651 Iteration 2 RMS(Cart)= 0.03677953 RMS(Int)= 0.00159660 Iteration 3 RMS(Cart)= 0.00081024 RMS(Int)= 0.00157109 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00157109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71664 0.08062 0.09198 0.00000 0.09198 2.80862 R2 2.70499 0.05925 0.07933 0.00000 0.07933 2.78432 R3 2.02979 0.01264 0.00893 0.00000 0.00893 2.03871 R4 2.03147 0.01425 0.01086 0.00000 0.01086 2.04232 R5 2.70485 0.05930 0.07943 0.00000 0.07943 2.78428 R6 2.02979 0.01265 0.00893 0.00000 0.00893 2.03872 R7 2.03147 0.01425 0.01086 0.00000 0.01086 2.04234 R8 2.60655 -0.06535 -0.03490 0.00000 -0.03490 2.57165 R9 2.06892 -0.01387 -0.01052 0.00000 -0.01052 2.05840 R10 2.02382 0.00140 0.00208 0.00000 0.00208 2.02590 R11 2.01036 0.00349 -0.01336 0.00000 -0.01336 1.99700 R12 2.60612 -0.06513 -0.03477 0.00000 -0.03477 2.57135 R13 2.02382 0.00140 0.00208 0.00000 0.00208 2.02589 R14 2.01039 0.00348 -0.01333 0.00000 -0.01333 1.99707 R15 2.06881 -0.01382 -0.01049 0.00000 -0.01049 2.05832 A1 2.21312 -0.02463 0.13624 0.00000 0.13613 2.34925 A2 1.85813 0.00307 -0.01452 0.00000 -0.01123 1.84690 A3 1.82141 0.01552 -0.05665 0.00000 -0.06014 1.76127 A4 1.79986 0.01064 -0.08138 0.00000 -0.08007 1.71978 A5 1.87115 0.00393 0.00042 0.00000 -0.00088 1.87027 A6 1.88235 -0.00865 0.00615 0.00000 0.00378 1.88613 A7 2.21335 -0.02468 0.13630 0.00000 0.13619 2.34954 A8 1.85806 0.00308 -0.01455 0.00000 -0.01125 1.84681 A9 1.82135 0.01554 -0.05667 0.00000 -0.06016 1.76119 A10 1.79981 0.01066 -0.08138 0.00000 -0.08008 1.71973 A11 1.87108 0.00394 0.00039 0.00000 -0.00091 1.87017 A12 1.88232 -0.00865 0.00615 0.00000 0.00378 1.88609 A13 2.18903 0.01708 0.10870 0.00000 0.10847 2.29750 A14 2.04710 -0.01211 -0.05451 0.00000 -0.05475 1.99236 A15 2.04672 -0.00502 -0.05456 0.00000 -0.05479 1.99193 A16 2.08733 0.00214 -0.00811 0.00000 -0.00819 2.07914 A17 2.10980 0.00195 0.01767 0.00000 0.01759 2.12739 A18 2.08596 -0.00409 -0.00968 0.00000 -0.00976 2.07620 A19 2.08735 0.00215 -0.00808 0.00000 -0.00816 2.07918 A20 2.10978 0.00196 0.01765 0.00000 0.01756 2.12734 A21 2.08596 -0.00410 -0.00968 0.00000 -0.00976 2.07620 A22 2.18892 0.01708 0.10845 0.00000 0.10822 2.29714 A23 2.04713 -0.01211 -0.05439 0.00000 -0.05462 1.99252 A24 2.04679 -0.00502 -0.05446 0.00000 -0.05469 1.99210 D1 0.86522 0.00599 0.09398 0.00000 0.09118 0.95639 D2 2.97916 0.00536 0.06841 0.00000 0.06721 3.04637 D3 -1.31569 0.00371 0.04272 0.00000 0.04251 -1.27317 D4 2.97911 0.00536 0.06839 0.00000 0.06720 3.04630 D5 -1.19014 0.00473 0.04282 0.00000 0.04324 -1.14690 D6 0.79820 0.00308 0.01713 0.00000 0.01854 0.81674 D7 -1.31565 0.00371 0.04272 0.00000 0.04251 -1.27315 D8 0.79828 0.00308 0.01714 0.00000 0.01855 0.81683 D9 2.78663 0.00143 -0.00854 0.00000 -0.00615 2.78047 D10 0.03694 -0.00001 0.04208 0.00000 0.03842 0.07536 D11 -3.13368 -0.00214 0.00929 0.00000 0.00563 -3.12805 D12 -2.10175 0.00306 0.03922 0.00000 0.04158 -2.06017 D13 1.01082 0.00093 0.00643 0.00000 0.00879 1.01961 D14 2.19725 0.00650 0.06976 0.00000 0.07105 2.26830 D15 -0.97337 0.00437 0.03697 0.00000 0.03827 -0.93510 D16 0.03570 0.00000 0.04210 0.00000 0.03843 0.07413 D17 -3.13417 -0.00214 0.00928 0.00000 0.00562 -3.12854 D18 -2.10302 0.00307 0.03923 0.00000 0.04159 -2.06143 D19 1.01030 0.00092 0.00642 0.00000 0.00878 1.01908 D20 2.19605 0.00651 0.06978 0.00000 0.07107 2.26713 D21 -0.97381 0.00436 0.03696 0.00000 0.03826 -0.93555 D22 3.12739 -0.00176 -0.01637 0.00000 -0.01637 3.11102 D23 0.00115 -0.00189 0.00125 0.00000 0.00125 0.00240 D24 0.01406 0.00050 0.01644 0.00000 0.01644 0.03050 D25 -3.11217 0.00036 0.03406 0.00000 0.03405 -3.07812 D26 3.12691 -0.00174 -0.01635 0.00000 -0.01635 3.11056 D27 0.01434 0.00049 0.01643 0.00000 0.01643 0.03077 D28 0.00063 -0.00189 0.00123 0.00000 0.00123 0.00186 D29 -3.11194 0.00035 0.03401 0.00000 0.03401 -3.07793 Item Value Threshold Converged? Maximum Force 0.080615 0.000450 NO RMS Force 0.019782 0.000300 NO Maximum Displacement 0.997473 0.001800 NO RMS Displacement 0.361426 0.001200 NO Predicted change in Energy=-1.053528D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394955 0.732370 -0.140469 2 6 0 1.064535 0.732740 0.140339 3 6 0 1.989423 1.664252 0.809453 4 6 0 1.773362 2.833667 1.471057 5 6 0 -1.103265 2.831539 -1.473590 6 6 0 -1.319872 1.663344 -0.810333 7 1 0 -0.577192 -0.139800 -0.748751 8 1 0 1.247015 -0.138990 0.749183 9 1 0 3.026839 1.332345 0.818991 10 1 0 2.605683 3.344372 1.913472 11 1 0 -1.935315 3.342065 -1.916718 12 1 0 -2.357328 1.331699 -0.819445 13 1 0 -0.133869 3.235951 -1.590011 14 1 0 0.804214 3.238748 1.586905 15 1 0 -0.793084 0.542089 0.846097 16 1 0 1.462662 0.541873 -0.846121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486259 0.000000 3 C 2.730571 1.473379 0.000000 4 C 3.422582 2.585950 1.360857 0.000000 5 C 2.585619 3.421854 4.017408 4.116545 0.000000 6 C 1.473398 2.730421 3.684446 4.017772 1.360701 7 H 1.078841 2.060843 3.502873 4.392511 3.103385 8 H 2.060781 1.078844 1.951022 3.104003 4.391877 9 H 3.604054 2.161187 1.089259 2.061640 4.955933 10 H 4.477171 3.512799 2.102721 1.072058 5.048910 11 H 3.512589 4.476512 5.064645 5.048740 1.072057 12 H 2.161276 3.604038 4.653832 4.956300 2.061577 13 H 2.904696 3.270527 3.568758 3.628981 1.056803 14 H 3.271660 2.905236 2.118534 1.056768 3.629177 15 H 1.080752 1.996294 3.000489 3.496934 3.273949 16 H 1.996241 1.080758 2.068366 3.273861 3.495751 6 7 8 9 10 6 C 0.000000 7 H 1.951075 0.000000 8 H 3.502772 2.360411 0.000000 9 H 4.653831 4.196911 2.310297 0.000000 10 H 5.065071 5.418263 3.916038 2.328844 0.000000 11 H 2.102609 3.915613 5.417749 6.012158 5.940625 12 H 1.089214 2.310669 4.197001 5.627942 6.012584 13 H 2.118394 3.507127 4.332309 4.406481 4.448741 14 H 3.569368 4.333377 3.508128 3.027230 1.833874 15 H 2.068448 1.747891 2.152967 3.900903 4.532515 16 H 3.000246 2.152943 1.747876 2.417455 4.095833 11 12 13 14 15 11 H 0.000000 12 H 2.328878 0.000000 13 H 1.833904 3.027163 0.000000 14 H 4.448715 4.407120 3.312522 0.000000 15 H 4.096059 2.417514 3.691351 3.220578 0.000000 16 H 4.531391 3.900880 3.218748 3.691382 2.819927 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 -0.680632 0.993078 -0.298818 2 6 0 0.680158 0.993023 0.298859 3 6 0 1.821850 0.062051 0.272840 4 6 0 2.020258 -1.106923 -0.395043 5 6 0 -2.019733 -1.107073 0.395158 6 6 0 -1.821914 0.061563 -0.273172 7 1 0 -1.176466 1.864810 0.098835 8 1 0 1.175706 1.865190 -0.098205 9 1 0 2.681022 0.394051 0.854289 10 1 0 2.956825 -1.617252 -0.286810 11 1 0 -2.956010 -1.617975 0.287132 12 1 0 -2.681185 0.393115 -0.854647 13 1 0 -1.287737 -1.511485 1.041274 14 1 0 1.288514 -1.512004 -1.040968 15 1 0 -0.448175 1.184008 -1.336861 16 1 0 0.447584 1.183239 1.337014 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7227776 2.0843065 1.6815441 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 216.3305605998 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. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. SCF Done: E(RHF) = -231.639719418 A.U. after 12 cycles Convg = 0.7455D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.039875596 -0.011922206 0.036914410 2 6 0.039852385 -0.011987676 -0.036888787 3 6 0.003989389 0.080977101 0.038309111 4 6 0.011667082 -0.053386402 -0.027842867 5 6 -0.011667685 -0.053184533 0.027852698 6 6 -0.003929619 0.080765381 -0.038358878 7 1 0.005482946 -0.017617615 0.008511475 8 1 -0.005475387 -0.017625575 -0.008501998 9 1 -0.009844147 -0.002543854 -0.006127859 10 1 -0.001983186 0.002033726 0.001877162 11 1 0.001985567 0.002037137 -0.001882122 12 1 0.009814363 -0.002540158 0.006145317 13 1 0.010797752 0.007748145 0.000488851 14 1 -0.010820886 0.007757327 -0.000500108 15 1 -0.020225480 -0.005257592 0.000412782 16 1 0.020232504 -0.005253205 -0.000409187 ------------------------------------------------------------------- Cartesian Forces: Max 0.080977101 RMS 0.025859842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.067580618 RMS 0.018726731 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 3 2 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02149 0.02153 0.02153 0.02155 0.02157 Eigenvalues --- 0.02158 0.02159 0.02160 0.02355 0.03743 Eigenvalues --- 0.03847 0.06333 0.06359 0.12893 0.12896 Eigenvalues --- 0.14781 0.15109 0.15729 0.15987 0.16000 Eigenvalues --- 0.16000 0.16000 0.16039 0.21943 0.22005 Eigenvalues --- 0.22362 0.28235 0.33722 0.33808 0.37196 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37705 0.43173 0.46394 0.46436 Eigenvalues --- 0.46498 0.46648 RFO step: Lambda=-5.60453267D-02 EMin= 2.14918553D-02 Quartic linear search produced a step of -0.68837. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.779 Iteration 1 RMS(Cart)= 0.30656148 RMS(Int)= 0.01566705 Iteration 2 RMS(Cart)= 0.05415551 RMS(Int)= 0.00129962 Iteration 3 RMS(Cart)= 0.00102728 RMS(Int)= 0.00123108 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00123108 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80862 0.03919 -0.06332 0.10772 0.04441 2.85303 R2 2.78432 0.02023 -0.05461 0.07586 0.02125 2.80557 R3 2.03871 0.00852 -0.00614 0.02111 0.01497 2.05368 R4 2.04232 0.00875 -0.00747 0.02334 0.01587 2.05819 R5 2.78428 0.02023 -0.05468 0.07589 0.02122 2.80550 R6 2.03872 0.00852 -0.00615 0.02112 0.01497 2.05369 R7 2.04234 0.00875 -0.00748 0.02335 0.01587 2.05821 R8 2.57165 -0.05015 0.02403 -0.09328 -0.06925 2.50240 R9 2.05840 -0.00865 0.00724 -0.02468 -0.01744 2.04096 R10 2.02590 0.00020 -0.00143 0.00197 0.00054 2.02643 R11 1.99700 0.01284 0.00920 0.01105 0.02025 2.01725 R12 2.57135 -0.04998 0.02393 -0.09288 -0.06895 2.50241 R13 2.02589 0.00021 -0.00143 0.00197 0.00054 2.02644 R14 1.99707 0.01282 0.00917 0.01103 0.02020 2.01727 R15 2.05832 -0.00863 0.00722 -0.02460 -0.01738 2.04094 A1 2.34925 -0.06754 -0.09371 -0.10531 -0.19749 2.15176 A2 1.84690 0.00450 0.00773 0.00073 0.00986 1.85676 A3 1.76127 0.03798 0.04140 0.07565 0.11693 1.87820 A4 1.71978 0.03386 0.05512 0.05823 0.11284 1.83263 A5 1.87027 0.00627 0.00061 0.00254 0.00588 1.87615 A6 1.88613 -0.01289 -0.00260 -0.03443 -0.03849 1.84763 A7 2.34954 -0.06758 -0.09375 -0.10544 -0.19766 2.15188 A8 1.84681 0.00451 0.00775 0.00077 0.00992 1.85673 A9 1.76119 0.03800 0.04141 0.07570 0.11698 1.87818 A10 1.71973 0.03388 0.05512 0.05828 0.11290 1.83263 A11 1.87017 0.00628 0.00063 0.00255 0.00592 1.87609 A12 1.88609 -0.01290 -0.00260 -0.03444 -0.03851 1.84758 A13 2.29750 -0.01306 -0.07466 0.02123 -0.05342 2.24408 A14 1.99236 -0.00151 0.03769 -0.02861 0.00909 2.00145 A15 1.99193 0.01459 0.03771 0.00743 0.04516 2.03710 A16 2.07914 0.00340 0.00564 0.00962 0.01519 2.09432 A17 2.12739 -0.00008 -0.01211 0.00409 -0.00809 2.11930 A18 2.07620 -0.00327 0.00672 -0.01330 -0.00665 2.06954 A19 2.07918 0.00341 0.00562 0.00964 0.01519 2.09437 A20 2.12734 -0.00007 -0.01209 0.00412 -0.00805 2.11929 A21 2.07620 -0.00328 0.00672 -0.01334 -0.00670 2.06950 A22 2.29714 -0.01301 -0.07450 0.02127 -0.05321 2.24393 A23 1.99252 -0.00153 0.03760 -0.02864 0.00897 2.00149 A24 1.99210 0.01457 0.03765 0.00742 0.04509 2.03719 D1 0.95639 -0.00391 -0.06276 0.01156 -0.05497 0.90142 D2 3.04637 -0.00187 -0.04627 0.01563 -0.03215 3.01423 D3 -1.27317 0.00024 -0.02927 0.00763 -0.02201 -1.29518 D4 3.04630 -0.00187 -0.04626 0.01562 -0.03215 3.01415 D5 -1.14690 0.00018 -0.02976 0.01969 -0.00933 -1.15623 D6 0.81674 0.00228 -0.01276 0.01169 0.00081 0.81755 D7 -1.27315 0.00024 -0.02926 0.00760 -0.02203 -1.29518 D8 0.81683 0.00228 -0.01277 0.01168 0.00079 0.81763 D9 2.78047 0.00439 0.00424 0.00367 0.01093 2.79140 D10 0.07536 -0.00338 -0.02645 -0.01197 -0.04087 0.03449 D11 -3.12805 -0.00234 -0.00388 -0.01082 -0.01728 3.13786 D12 -2.06017 0.00078 -0.02862 -0.00216 -0.02919 -2.08936 D13 1.01961 0.00183 -0.00605 -0.00101 -0.00561 1.01401 D14 2.26830 -0.00035 -0.04891 0.01154 -0.03632 2.23199 D15 -0.93510 0.00070 -0.02634 0.01269 -0.01273 -0.94784 D16 0.07413 -0.00337 -0.02646 -0.01187 -0.04077 0.03336 D17 -3.12854 -0.00234 -0.00387 -0.01087 -0.01733 3.13732 D18 -2.06143 0.00079 -0.02863 -0.00208 -0.02912 -2.09055 D19 1.01908 0.00182 -0.00605 -0.00108 -0.00567 1.01341 D20 2.26713 -0.00034 -0.04893 0.01162 -0.03625 2.23088 D21 -0.93555 0.00069 -0.02634 0.01262 -0.01280 -0.94835 D22 3.11102 -0.00041 0.01127 -0.00658 0.00479 3.11581 D23 0.00240 -0.00244 -0.00086 -0.02094 -0.02171 -0.01930 D24 0.03050 -0.00100 -0.01132 -0.00659 -0.01800 0.01250 D25 -3.07812 -0.00303 -0.02344 -0.02095 -0.04449 -3.12261 D26 3.11056 -0.00040 0.01125 -0.00647 0.00488 3.11544 D27 0.03077 -0.00100 -0.01131 -0.00662 -0.01803 0.01274 D28 0.00186 -0.00243 -0.00085 -0.02087 -0.02161 -0.01975 D29 -3.07793 -0.00303 -0.02341 -0.02101 -0.04452 -3.12245 Item Value Threshold Converged? Maximum Force 0.067581 0.000450 NO RMS Force 0.018727 0.000300 NO Maximum Displacement 0.946797 0.001800 NO RMS Displacement 0.349517 0.001200 NO Predicted change in Energy=-2.819705D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.418293 0.610504 -0.050909 2 6 0 1.088027 0.610640 0.050905 3 6 0 1.864595 1.727917 0.644785 4 6 0 1.414823 2.845556 1.194443 5 6 0 -0.744862 2.844034 -1.197101 6 6 0 -1.194865 1.727366 -0.645650 7 1 0 -0.685666 -0.262902 -0.639739 8 1 0 1.355488 -0.262355 0.640313 9 1 0 2.934499 1.580466 0.650274 10 1 0 2.104660 3.555952 1.606001 11 1 0 -1.434540 3.554155 -1.609404 12 1 0 -2.264792 1.580162 -0.650634 13 1 0 0.299768 3.057652 -1.248653 14 1 0 0.370269 3.059652 1.245312 15 1 0 -0.816022 0.430006 0.946826 16 1 0 1.485764 0.429460 -0.946712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509757 0.000000 3 C 2.635181 1.484607 0.000000 4 C 3.147487 2.531664 1.324211 0.000000 5 C 2.531612 3.147229 3.383419 3.222379 0.000000 6 C 1.484642 2.635121 3.320469 3.383306 1.324216 7 H 1.086760 2.094291 3.480976 4.175978 3.157089 8 H 2.094271 1.086765 2.054359 3.157482 4.175789 9 H 3.560013 2.170083 1.080031 2.050850 4.306634 10 H 4.217382 3.482346 2.079250 1.072342 4.060047 11 H 3.482347 4.217138 4.393268 4.059869 1.072343 12 H 2.170131 3.559990 4.330332 4.306403 2.050899 13 H 2.817576 2.880637 2.793204 2.693891 1.067493 14 H 2.881032 2.817702 2.089775 1.067482 2.693584 15 H 1.089148 2.112038 2.993577 3.297403 3.229399 16 H 2.112031 1.089156 2.088628 3.229101 3.296749 6 7 8 9 10 6 C 0.000000 7 H 2.054382 0.000000 8 H 3.480947 2.409324 0.000000 9 H 4.330432 4.262362 2.426801 0.000000 10 H 4.393236 5.235735 4.009150 2.346188 0.000000 11 H 2.079284 4.008863 5.235573 5.300008 4.781712 12 H 1.080018 2.427065 4.262375 5.359570 5.299836 13 H 2.089784 3.516807 3.962977 3.567886 3.413940 14 H 2.792913 3.963304 3.517444 3.019493 1.839707 15 H 2.088695 1.736175 2.299732 3.934197 4.328560 16 H 2.993488 2.299719 1.736153 2.444178 4.083421 11 12 13 14 15 11 H 0.000000 12 H 2.346318 0.000000 13 H 1.839695 3.019532 0.000000 14 H 3.413396 3.567499 2.494962 0.000000 15 H 4.083770 2.444110 3.601338 2.900244 0.000000 16 H 4.327939 3.934267 2.899164 3.601001 2.980555 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 -0.673899 1.105078 -0.340272 2 6 0 0.673739 1.105011 0.340344 3 6 0 1.644948 -0.011902 0.224953 4 6 0 1.538727 -1.129210 -0.477810 5 6 0 -1.538647 -1.129148 0.477963 6 6 0 -1.644852 -0.012148 -0.225301 7 1 0 -1.204456 1.978126 0.030329 8 1 0 1.204118 1.978364 -0.029803 9 1 0 2.568017 0.135557 0.765940 10 1 0 2.342223 -1.839354 -0.480391 11 1 0 -2.341942 -1.839522 0.480527 12 1 0 -2.567776 0.135048 -0.766581 13 1 0 -0.666295 -1.342792 1.054937 14 1 0 0.666226 -1.343280 -1.054381 15 1 0 -0.507250 1.286179 -1.401250 16 1 0 0.507044 1.285588 1.401412 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1083248 2.8286103 2.0799176 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4644228878 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) = -231.677332573 A.U. after 12 cycles Convg = 0.8067D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017649413 -0.010952048 0.016723286 2 6 0.017644532 -0.011007946 -0.016707342 3 6 0.002033321 0.026929875 0.014671919 4 6 0.004514195 -0.013686116 -0.002342152 5 6 -0.004525309 -0.013672995 0.002377829 6 6 -0.002004176 0.026879771 -0.014734079 7 1 0.000428262 -0.004819486 0.003174420 8 1 -0.000429707 -0.004819658 -0.003171896 9 1 -0.002173570 -0.003007918 -0.003043118 10 1 -0.001918458 0.002133057 0.001323648 11 1 0.001916694 0.002128180 -0.001324603 12 1 0.002165468 -0.002993985 0.003055456 13 1 0.001331889 0.003614210 -0.001366818 14 1 -0.001334354 0.003620189 0.001362672 15 1 -0.002329059 -0.000172883 -0.000338001 16 1 0.002329685 -0.000172247 0.000338778 ------------------------------------------------------------------- Cartesian Forces: Max 0.026929875 RMS 0.009030937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020108264 RMS 0.005310436 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 DE= -3.11D-02 DEPred=-2.82D-02 R= 1.10D+00 SS= 1.41D+00 RLast= 3.27D-01 DXNew= 5.0454D-01 9.8003D-01 Trust test= 1.10D+00 RLast= 3.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02147 0.02150 0.02151 0.02153 0.02156 Eigenvalues --- 0.02157 0.02158 0.02159 0.02506 0.04490 Eigenvalues --- 0.04676 0.06445 0.06540 0.11530 0.11552 Eigenvalues --- 0.14086 0.14939 0.15373 0.15988 0.15994 Eigenvalues --- 0.16000 0.16000 0.16053 0.22002 0.22136 Eigenvalues --- 0.22163 0.23843 0.33722 0.33893 0.37120 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37238 0.37574 0.41658 0.46411 0.46465 Eigenvalues --- 0.46499 0.52815 RFO step: Lambda=-8.39521098D-03 EMin= 2.14748973D-02 Quartic linear search produced a step of 0.34536. Iteration 1 RMS(Cart)= 0.18436596 RMS(Int)= 0.01123353 Iteration 2 RMS(Cart)= 0.02305612 RMS(Int)= 0.00061745 Iteration 3 RMS(Cart)= 0.00020054 RMS(Int)= 0.00060758 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00060758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85303 0.02011 0.04710 -0.00515 0.04195 2.89498 R2 2.80557 0.01739 0.03474 0.00033 0.03507 2.84063 R3 2.05368 0.00205 0.00825 -0.00255 0.00570 2.05938 R4 2.05819 0.00057 0.00923 -0.00943 -0.00020 2.05799 R5 2.80550 0.01741 0.03476 0.00032 0.03508 2.84058 R6 2.05369 0.00205 0.00825 -0.00256 0.00569 2.05938 R7 2.05821 0.00057 0.00923 -0.00943 -0.00020 2.05800 R8 2.50240 -0.00698 -0.03597 0.02004 -0.01593 2.48646 R9 2.04096 -0.00176 -0.00966 0.00503 -0.00462 2.03634 R10 2.02643 0.00069 0.00090 0.00106 0.00197 2.02840 R11 2.01725 0.00210 0.00238 0.00955 0.01192 2.02917 R12 2.50241 -0.00699 -0.03582 0.01986 -0.01596 2.48644 R13 2.02644 0.00069 0.00090 0.00106 0.00196 2.02840 R14 2.01727 0.00209 0.00237 0.00952 0.01190 2.02917 R15 2.04094 -0.00175 -0.00962 0.00502 -0.00460 2.03634 A1 2.15176 -0.01297 -0.02119 -0.09091 -0.11149 2.04027 A2 1.85676 0.00258 -0.00047 0.00725 0.00644 1.86320 A3 1.87820 0.00472 0.01961 0.03090 0.05174 1.92993 A4 1.83263 0.00406 0.01132 0.02655 0.03624 1.86887 A5 1.87615 0.00525 0.00173 0.04166 0.04468 1.92083 A6 1.84763 -0.00294 -0.01199 -0.00821 -0.02123 1.82640 A7 2.15188 -0.01299 -0.02123 -0.09101 -0.11162 2.04027 A8 1.85673 0.00259 -0.00046 0.00728 0.00648 1.86320 A9 1.87818 0.00472 0.01963 0.03092 0.05177 1.92995 A10 1.83263 0.00407 0.01134 0.02657 0.03628 1.86891 A11 1.87609 0.00526 0.00173 0.04168 0.04471 1.92080 A12 1.84758 -0.00294 -0.01200 -0.00819 -0.02122 1.82636 A13 2.24408 0.00170 0.01901 -0.03718 -0.01834 2.22574 A14 2.00145 -0.00522 -0.01577 -0.01285 -0.02876 1.97269 A15 2.03710 0.00348 -0.00332 0.04909 0.04557 2.08267 A16 2.09432 0.00180 0.00242 0.01379 0.01620 2.11052 A17 2.11930 0.00263 0.00328 0.01422 0.01749 2.13679 A18 2.06954 -0.00442 -0.00567 -0.02799 -0.03367 2.03587 A19 2.09437 0.00179 0.00242 0.01375 0.01617 2.11054 A20 2.11929 0.00262 0.00329 0.01420 0.01748 2.13677 A21 2.06950 -0.00442 -0.00568 -0.02794 -0.03363 2.03587 A22 2.24393 0.00171 0.01900 -0.03707 -0.01823 2.22570 A23 2.00149 -0.00521 -0.01576 -0.01285 -0.02875 1.97274 A24 2.03719 0.00347 -0.00332 0.04898 0.04547 2.08266 D1 0.90142 0.00509 0.01250 0.13203 0.14301 1.04444 D2 3.01423 0.00365 0.01211 0.10903 0.12076 3.13499 D3 -1.29518 0.00366 0.00708 0.11715 0.12386 -1.17132 D4 3.01415 0.00365 0.01210 0.10905 0.12078 3.13493 D5 -1.15623 0.00222 0.01171 0.08606 0.09852 -1.05771 D6 0.81755 0.00222 0.00668 0.09418 0.10162 0.91917 D7 -1.29518 0.00365 0.00707 0.11714 0.12383 -1.17135 D8 0.81763 0.00222 0.00668 0.09414 0.10158 0.91920 D9 2.79140 0.00222 0.00165 0.10226 0.10468 2.89608 D10 0.03449 0.00099 -0.00085 0.05038 0.04912 0.08361 D11 3.13786 -0.00006 -0.00402 0.02058 0.01670 -3.12863 D12 -2.08936 0.00292 0.00428 0.08085 0.08550 -2.00386 D13 1.01401 0.00187 0.00110 0.05106 0.05308 1.06709 D14 2.23199 0.00221 0.01200 0.06065 0.07186 2.30385 D15 -0.94784 0.00116 0.00882 0.03086 0.03945 -0.90839 D16 0.03336 0.00100 -0.00081 0.05059 0.04937 0.08272 D17 3.13732 -0.00006 -0.00404 0.02039 0.01649 -3.12938 D18 -2.09055 0.00293 0.00431 0.08109 0.08576 -2.00478 D19 1.01341 0.00187 0.00108 0.05089 0.05289 1.06630 D20 2.23088 0.00221 0.01203 0.06085 0.07209 2.30296 D21 -0.94835 0.00115 0.00879 0.03065 0.03921 -0.90914 D22 3.11581 -0.00087 -0.00400 -0.02139 -0.02579 3.09002 D23 -0.01930 -0.00096 -0.00706 -0.02353 -0.03099 -0.05029 D24 0.01250 0.00037 -0.00054 0.01051 0.01037 0.02287 D25 -3.12261 0.00028 -0.00361 0.00837 0.00516 -3.11745 D26 3.11544 -0.00087 -0.00396 -0.02116 -0.02551 3.08992 D27 0.01274 0.00036 -0.00055 0.01034 0.01018 0.02291 D28 -0.01975 -0.00095 -0.00704 -0.02330 -0.03073 -0.05048 D29 -3.12245 0.00028 -0.00363 0.00820 0.00496 -3.11749 Item Value Threshold Converged? Maximum Force 0.020108 0.000450 NO RMS Force 0.005310 0.000300 NO Maximum Displacement 0.376331 0.001800 NO RMS Displacement 0.181142 0.001200 NO Predicted change in Energy=-6.840773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429954 0.627211 0.040973 2 6 0 1.099806 0.627149 -0.041025 3 6 0 1.814699 1.789269 0.589795 4 6 0 1.286324 2.773824 1.284595 5 6 0 -0.616483 2.772280 -1.287222 6 6 0 -1.144822 1.788845 -0.590832 7 1 0 -0.771832 -0.273944 -0.467608 8 1 0 1.441655 -0.273619 0.468259 9 1 0 2.885712 1.732212 0.485569 10 1 0 1.905514 3.529404 1.729401 11 1 0 -1.235628 3.527526 -1.732656 12 1 0 -2.215797 1.732328 -0.485942 13 1 0 0.442113 2.864492 -1.441804 14 1 0 0.227679 2.866617 1.438509 15 1 0 -0.758008 0.502793 1.071951 16 1 0 1.427876 0.501877 -1.071901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531956 0.000000 3 C 2.586513 1.503173 0.000000 4 C 3.016646 2.529875 1.315779 0.000000 5 C 2.529865 3.016661 3.224926 3.199206 0.000000 6 C 1.503199 2.586538 3.186321 3.224574 1.315768 7 H 1.089778 2.120606 3.473484 4.073710 3.158383 8 H 2.120611 1.089777 2.099866 3.158709 4.073714 9 H 3.523115 2.165162 1.077584 2.069163 4.060775 10 H 4.089979 3.493803 2.082071 1.073383 4.004213 11 H 3.493809 4.089995 4.209491 4.004013 1.073382 12 H 2.165216 3.523151 4.171972 4.060095 2.069144 13 H 2.822155 2.720376 2.677218 2.855550 1.073790 14 H 2.720392 2.822206 2.097529 1.073792 2.855016 15 H 1.089043 2.169252 2.916558 3.063020 3.276629 16 H 2.169269 1.089049 2.137345 3.276408 3.062759 6 7 8 9 10 6 C 0.000000 7 H 2.099858 0.000000 8 H 3.473513 2.403200 0.000000 9 H 4.172175 4.279117 2.471631 0.000000 10 H 4.209225 5.143976 4.033439 2.395372 0.000000 11 H 2.082071 4.033191 5.143985 5.012895 4.674678 12 H 1.077583 2.471942 4.279168 5.193190 5.012228 13 H 2.097506 3.503213 3.807252 3.311797 3.555305 14 H 2.676486 3.807287 3.503742 3.043043 1.827302 15 H 2.137381 1.724457 2.409518 3.889988 4.084968 16 H 2.916588 2.409520 1.724435 2.462666 4.152270 11 12 13 14 15 11 H 0.000000 12 H 2.395363 0.000000 13 H 1.827300 3.043017 0.000000 14 H 3.554484 3.310695 2.888285 0.000000 15 H 4.152463 2.462506 3.651969 2.587201 0.000000 16 H 4.084777 3.890207 2.586601 3.651661 3.061730 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 -0.624679 1.089838 -0.443176 2 6 0 0.624852 1.089766 0.443143 3 6 0 1.566397 -0.072088 0.291102 4 6 0 1.490963 -1.056271 -0.578938 5 6 0 -1.491273 -1.055870 0.579159 6 6 0 -1.566241 -0.072062 -0.291327 7 1 0 -1.185523 1.990764 -0.195384 8 1 0 1.185668 1.990762 0.195545 9 1 0 2.416201 -0.015149 0.951238 10 1 0 2.252166 -1.811671 -0.624645 11 1 0 -2.252458 -1.811297 0.624746 12 1 0 -2.415682 -0.015428 -0.951953 13 1 0 -0.678829 -1.148223 1.275169 14 1 0 0.678159 -1.148925 -1.274492 15 1 0 -0.351445 1.214780 -1.489955 16 1 0 0.351633 1.214512 1.489956 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0114693 2.9238612 2.2636349 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0847924610 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) = -231.683945728 A.U. after 12 cycles Convg = 0.6581D-08 -V/T = 2.0015 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 -0.001192484 -0.006801862 -0.001071227 2 6 0.001185842 -0.006810405 0.001068303 3 6 0.005695375 -0.000068477 0.005141789 4 6 0.000162180 -0.001792102 0.003132535 5 6 -0.000159180 -0.001784323 -0.003126173 6 6 -0.005699162 -0.000093740 -0.005139443 7 1 -0.000915787 0.000188029 0.000084202 8 1 0.000913113 0.000190368 -0.000080507 9 1 0.000175752 0.002973853 -0.000529209 10 1 -0.000180735 0.000345462 0.000318628 11 1 0.000181581 0.000344812 -0.000319453 12 1 -0.000174747 0.002968883 0.000526462 13 1 -0.002833271 0.000786796 0.000766745 14 1 0.002842152 0.000784382 -0.000769239 15 1 0.002813054 0.004384677 -0.000253000 16 1 -0.002813682 0.004383648 0.000249587 ------------------------------------------------------------------- Cartesian Forces: Max 0.006810405 RMS 0.002641965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011595224 RMS 0.003644351 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.61D-03 DEPred=-6.84D-03 R= 9.67D-01 SS= 1.41D+00 RLast= 4.66D-01 DXNew= 8.4853D-01 1.3977D+00 Trust test= 9.67D-01 RLast= 4.66D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01681 0.02149 0.02151 0.02153 0.02156 Eigenvalues --- 0.02158 0.02162 0.02163 0.02635 0.04915 Eigenvalues --- 0.05183 0.06541 0.06628 0.10702 0.10767 Eigenvalues --- 0.13626 0.14147 0.15498 0.15978 0.16000 Eigenvalues --- 0.16000 0.16018 0.16130 0.21971 0.22007 Eigenvalues --- 0.22427 0.33567 0.33722 0.34055 0.34850 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37331 0.37673 0.38777 0.46411 0.46496 Eigenvalues --- 0.46511 0.53152 RFO step: Lambda=-4.79702549D-03 EMin= 1.68145933D-02 Quartic linear search produced a step of 0.05786. Iteration 1 RMS(Cart)= 0.09588143 RMS(Int)= 0.00164991 Iteration 2 RMS(Cart)= 0.00258713 RMS(Int)= 0.00012296 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00012295 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89498 0.00751 0.00243 0.02933 0.03176 2.92674 R2 2.84063 0.00891 0.00203 0.02917 0.03120 2.87183 R3 2.05938 0.00009 0.00033 0.00196 0.00229 2.06167 R4 2.05799 -0.00159 -0.00001 -0.00384 -0.00385 2.05414 R5 2.84058 0.00893 0.00203 0.02921 0.03124 2.87182 R6 2.05938 0.00009 0.00033 0.00196 0.00229 2.06167 R7 2.05800 -0.00159 -0.00001 -0.00384 -0.00385 2.05415 R8 2.48646 -0.00021 -0.00092 -0.00718 -0.00810 2.47836 R9 2.03634 0.00007 -0.00027 -0.00116 -0.00143 2.03491 R10 2.02840 0.00027 0.00011 0.00109 0.00121 2.02961 R11 2.02917 -0.00284 0.00069 -0.00374 -0.00305 2.02612 R12 2.48644 -0.00020 -0.00092 -0.00714 -0.00807 2.47838 R13 2.02840 0.00027 0.00011 0.00109 0.00121 2.02960 R14 2.02917 -0.00284 0.00069 -0.00372 -0.00304 2.02613 R15 2.03634 0.00007 -0.00027 -0.00116 -0.00142 2.03491 A1 2.04027 0.01158 -0.00645 0.01080 0.00438 2.04465 A2 1.86320 -0.00030 0.00037 0.00724 0.00761 1.87080 A3 1.92993 -0.00679 0.00299 -0.01464 -0.01158 1.91835 A4 1.86887 -0.00697 0.00210 -0.01839 -0.01637 1.85250 A5 1.92083 -0.00106 0.00258 0.00481 0.00747 1.92830 A6 1.82640 0.00271 -0.00123 0.01029 0.00906 1.83546 A7 2.04027 0.01160 -0.00646 0.01082 0.00439 2.04465 A8 1.86320 -0.00031 0.00037 0.00724 0.00761 1.87081 A9 1.92995 -0.00680 0.00300 -0.01466 -0.01160 1.91835 A10 1.86891 -0.00698 0.00210 -0.01841 -0.01639 1.85252 A11 1.92080 -0.00106 0.00259 0.00482 0.00748 1.92828 A12 1.82636 0.00271 -0.00123 0.01031 0.00907 1.83543 A13 2.22574 0.00315 -0.00106 0.00403 0.00291 2.22865 A14 1.97269 0.00076 -0.00166 0.00207 0.00034 1.97304 A15 2.08267 -0.00393 0.00264 -0.00486 -0.00228 2.08039 A16 2.11052 0.00012 0.00094 0.00532 0.00586 2.11638 A17 2.13679 0.00062 0.00101 0.00631 0.00693 2.14372 A18 2.03587 -0.00074 -0.00195 -0.01158 -0.01392 2.02195 A19 2.11054 0.00012 0.00094 0.00532 0.00586 2.11640 A20 2.13677 0.00062 0.00101 0.00631 0.00693 2.14370 A21 2.03587 -0.00074 -0.00195 -0.01158 -0.01392 2.02196 A22 2.22570 0.00314 -0.00105 0.00402 0.00290 2.22860 A23 1.97274 0.00076 -0.00166 0.00206 0.00034 1.97307 A24 2.08266 -0.00392 0.00263 -0.00482 -0.00225 2.08040 D1 1.04444 0.00585 0.00827 0.10221 0.11040 1.15484 D2 3.13499 0.00401 0.00699 0.09083 0.09780 -3.05040 D3 -1.17132 0.00370 0.00717 0.09967 0.10681 -1.06452 D4 3.13493 0.00401 0.00699 0.09085 0.09782 -3.05044 D5 -1.05771 0.00216 0.00570 0.07947 0.08522 -0.97248 D6 0.91917 0.00186 0.00588 0.08830 0.09422 1.01339 D7 -1.17135 0.00370 0.00716 0.09967 0.10681 -1.06454 D8 0.91920 0.00186 0.00588 0.08830 0.09421 1.01342 D9 2.89608 0.00156 0.00606 0.09713 0.10322 2.99929 D10 0.08361 0.00232 0.00284 0.01150 0.01430 0.09791 D11 -3.12863 0.00192 0.00097 0.03250 0.03348 -3.09516 D12 -2.00386 0.00057 0.00495 0.00916 0.01411 -1.98975 D13 1.06709 0.00017 0.00307 0.03016 0.03328 1.10037 D14 2.30385 0.00160 0.00416 0.00446 0.00858 2.31243 D15 -0.90839 0.00120 0.00228 0.02546 0.02775 -0.88064 D16 0.08272 0.00233 0.00286 0.01169 0.01451 0.09724 D17 -3.12938 0.00192 0.00095 0.03254 0.03350 -3.09587 D18 -2.00478 0.00058 0.00496 0.00936 0.01432 -1.99046 D19 1.06630 0.00017 0.00306 0.03020 0.03331 1.09961 D20 2.30296 0.00160 0.00417 0.00465 0.00878 2.31175 D21 -0.90914 0.00120 0.00227 0.02550 0.02777 -0.88136 D22 3.09002 -0.00017 -0.00149 0.00521 0.00368 3.09370 D23 -0.05029 -0.00086 -0.00179 -0.04907 -0.05088 -0.10118 D24 0.02287 0.00007 0.00060 -0.01707 -0.01645 0.00642 D25 -3.11745 -0.00062 0.00030 -0.07135 -0.07101 3.09473 D26 3.08992 -0.00017 -0.00148 0.00529 0.00378 3.09370 D27 0.02291 0.00006 0.00059 -0.01715 -0.01654 0.00637 D28 -0.05048 -0.00086 -0.00178 -0.04881 -0.05061 -0.10109 D29 -3.11749 -0.00062 0.00029 -0.07125 -0.07092 3.09477 Item Value Threshold Converged? Maximum Force 0.011595 0.000450 NO RMS Force 0.003644 0.000300 NO Maximum Displacement 0.283649 0.001800 NO RMS Displacement 0.095902 0.001200 NO Predicted change in Energy=-2.679149D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437820 0.656339 0.050413 2 6 0 1.107650 0.656279 -0.050508 3 6 0 1.847761 1.789601 0.640371 4 6 0 1.343429 2.727707 1.405624 5 6 0 -0.673576 2.726042 -1.408141 6 6 0 -1.177901 1.789062 -0.641487 7 1 0 -0.791299 -0.265314 -0.414203 8 1 0 1.461118 -0.264978 0.414893 9 1 0 2.913429 1.750077 0.490883 10 1 0 1.972098 3.458282 1.879502 11 1 0 -1.302182 3.456270 -1.882632 12 1 0 -2.243510 1.750134 -0.491406 13 1 0 0.380562 2.844571 -1.564093 14 1 0 0.289266 2.846884 1.560881 15 1 0 -0.740842 0.584147 1.091830 16 1 0 1.410671 0.583162 -1.091865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548762 0.000000 3 C 2.618438 1.519703 0.000000 4 C 3.049592 2.542976 1.311491 0.000000 5 C 2.542957 3.049566 3.380897 3.462020 0.000000 6 C 1.519707 2.618434 3.285999 3.380654 1.311500 7 H 1.090990 2.141872 3.507056 4.102074 3.154359 8 H 2.141876 1.090986 2.102767 3.154610 4.102020 9 H 3.552626 2.179527 1.076827 2.063351 4.174375 10 H 4.123609 3.510474 2.082162 1.074022 4.283031 11 H 3.510470 4.123581 4.366402 4.282836 1.074021 12 H 2.179558 3.552631 4.245113 4.173788 2.063370 13 H 2.839849 2.758301 2.850491 3.124098 1.072183 14 H 2.758379 2.839908 2.096210 1.072179 3.123581 15 H 1.087006 2.174180 2.890986 3.006244 3.292734 16 H 2.174184 1.087011 2.155733 3.292575 3.006002 6 7 8 9 10 6 C 0.000000 7 H 2.102755 0.000000 8 H 3.507056 2.400163 0.000000 9 H 4.245322 4.313466 2.485041 0.000000 10 H 4.366253 5.173259 4.033465 2.394229 0.000000 11 H 2.082178 4.033295 5.173213 5.129917 4.987440 12 H 1.076830 2.485338 4.313505 5.249659 5.129359 13 H 2.096213 3.516659 3.841000 3.440386 3.842912 14 H 2.849910 3.841139 3.517131 3.038769 1.818584 15 H 2.155744 1.729816 2.455174 3.882554 4.030027 16 H 2.890975 2.455160 1.729800 2.474887 4.172593 11 12 13 14 15 11 H 0.000000 12 H 2.394266 0.000000 13 H 1.818590 3.038784 0.000000 14 H 3.842114 3.439433 3.126308 0.000000 15 H 4.172723 2.474707 3.663467 2.530042 0.000000 16 H 4.029842 3.882707 2.529445 3.663202 3.065539 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 -0.606270 1.057031 -0.481770 2 6 0 0.606325 1.057021 0.481700 3 6 0 1.608502 -0.075964 0.335128 4 6 0 1.630293 -1.013680 -0.581508 5 6 0 -1.630460 -1.013399 0.581707 6 6 0 -1.608380 -0.076029 -0.335289 7 1 0 -1.161734 1.978456 -0.300949 8 1 0 1.161720 1.978507 0.300999 9 1 0 2.399106 -0.036528 1.065160 10 1 0 2.417137 -1.744025 -0.613071 11 1 0 -2.417201 -1.743856 0.613198 12 1 0 -2.398620 -0.037012 -1.065743 13 1 0 -0.852972 -1.132020 1.310417 14 1 0 0.852453 -1.132766 -1.309760 15 1 0 -0.261971 1.129749 -1.510241 16 1 0 0.262020 1.129612 1.510184 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1337714 2.6588017 2.1670688 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 223.4471725470 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) = -231.686201367 A.U. after 12 cycles Convg = 0.2714D-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 0.003014421 -0.001349363 -0.004005367 2 6 -0.003016058 -0.001342598 0.003996821 3 6 0.001651679 -0.007467572 -0.004962593 4 6 -0.003103987 0.006019444 0.001098568 5 6 0.003101716 0.006002983 -0.001105660 6 6 -0.001647171 -0.007445864 0.004973707 7 1 0.001175744 0.000422096 0.001102753 8 1 -0.001176679 0.000422148 -0.001098932 9 1 0.000646211 0.000636081 0.001058348 10 1 0.000357211 -0.000514646 -0.000018882 11 1 -0.000357481 -0.000513844 0.000020205 12 1 -0.000643494 0.000632868 -0.001062004 13 1 -0.000023954 -0.001881278 -0.000896681 14 1 0.000021092 -0.001884442 0.000902210 15 1 0.000980090 0.004132794 -0.000319227 16 1 -0.000979338 0.004131194 0.000316735 ------------------------------------------------------------------- Cartesian Forces: Max 0.007467572 RMS 0.002772578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005672177 RMS 0.001618193 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.26D-03 DEPred=-2.68D-03 R= 8.42D-01 SS= 1.41D+00 RLast= 3.43D-01 DXNew= 1.4270D+00 1.0285D+00 Trust test= 8.42D-01 RLast= 3.43D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01332 0.02151 0.02156 0.02158 0.02159 Eigenvalues --- 0.02160 0.02160 0.02294 0.02796 0.04912 Eigenvalues --- 0.05247 0.06546 0.06591 0.10723 0.10793 Eigenvalues --- 0.13637 0.14350 0.15857 0.15989 0.16000 Eigenvalues --- 0.16000 0.16037 0.16169 0.21996 0.22004 Eigenvalues --- 0.22787 0.33146 0.33722 0.33957 0.37086 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37333 0.38060 0.42300 0.46411 0.46455 Eigenvalues --- 0.46499 0.54242 RFO step: Lambda=-1.66834757D-03 EMin= 1.33168724D-02 Quartic linear search produced a step of 0.00674. Iteration 1 RMS(Cart)= 0.07530128 RMS(Int)= 0.00204949 Iteration 2 RMS(Cart)= 0.00288190 RMS(Int)= 0.00016635 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00016633 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92674 -0.00567 0.00021 -0.00702 -0.00680 2.91993 R2 2.87183 -0.00348 0.00021 -0.00279 -0.00258 2.86925 R3 2.06167 -0.00121 0.00002 -0.00215 -0.00213 2.05954 R4 2.05414 -0.00085 -0.00003 -0.00269 -0.00272 2.05142 R5 2.87182 -0.00348 0.00021 -0.00279 -0.00258 2.86924 R6 2.06167 -0.00121 0.00002 -0.00215 -0.00213 2.05953 R7 2.05415 -0.00085 -0.00003 -0.00270 -0.00272 2.05143 R8 2.47836 0.00479 -0.00005 0.00558 0.00553 2.48389 R9 2.03491 0.00047 -0.00001 0.00028 0.00027 2.03518 R10 2.02961 -0.00015 0.00001 -0.00020 -0.00019 2.02942 R11 2.02612 -0.00010 -0.00002 -0.00039 -0.00041 2.02571 R12 2.47838 0.00478 -0.00005 0.00558 0.00553 2.48390 R13 2.02960 -0.00015 0.00001 -0.00020 -0.00019 2.02942 R14 2.02613 -0.00010 -0.00002 -0.00040 -0.00042 2.02572 R15 2.03491 0.00047 -0.00001 0.00028 0.00027 2.03518 A1 2.04465 -0.00076 0.00003 -0.01425 -0.01434 2.03031 A2 1.87080 0.00005 0.00005 0.00745 0.00756 1.87836 A3 1.91835 -0.00019 -0.00008 -0.00382 -0.00413 1.91423 A4 1.85250 0.00073 -0.00011 0.00975 0.00971 1.86221 A5 1.92830 -0.00053 0.00005 -0.00921 -0.00936 1.91894 A6 1.83546 0.00097 0.00006 0.01469 0.01477 1.85023 A7 2.04465 -0.00076 0.00003 -0.01426 -0.01435 2.03030 A8 1.87081 0.00005 0.00005 0.00745 0.00756 1.87837 A9 1.91835 -0.00019 -0.00008 -0.00382 -0.00412 1.91423 A10 1.85252 0.00073 -0.00011 0.00972 0.00968 1.86220 A11 1.92828 -0.00053 0.00005 -0.00919 -0.00934 1.91895 A12 1.83543 0.00097 0.00006 0.01470 0.01478 1.85021 A13 2.22865 -0.00287 0.00002 -0.01780 -0.01778 2.21087 A14 1.97304 0.00267 0.00000 0.01942 0.01942 1.99246 A15 2.08039 0.00020 -0.00002 -0.00154 -0.00156 2.07883 A16 2.11638 -0.00005 0.00004 0.00259 0.00211 2.11850 A17 2.14372 -0.00087 0.00005 -0.00502 -0.00549 2.13823 A18 2.02195 0.00100 -0.00009 0.00509 0.00448 2.02643 A19 2.11640 -0.00005 0.00004 0.00258 0.00211 2.11850 A20 2.14370 -0.00087 0.00005 -0.00501 -0.00547 2.13823 A21 2.02196 0.00100 -0.00009 0.00507 0.00446 2.02642 A22 2.22860 -0.00286 0.00002 -0.01777 -0.01775 2.21085 A23 1.97307 0.00267 0.00000 0.01939 0.01939 1.99246 A24 2.08040 0.00020 -0.00002 -0.00154 -0.00156 2.07885 D1 1.15484 -0.00037 0.00074 0.05012 0.05094 1.20578 D2 -3.05040 0.00013 0.00066 0.05923 0.05992 -2.99048 D3 -1.06452 0.00120 0.00072 0.07856 0.07929 -0.98523 D4 -3.05044 0.00013 0.00066 0.05927 0.05996 -2.99048 D5 -0.97248 0.00063 0.00057 0.06838 0.06894 -0.90355 D6 1.01339 0.00170 0.00063 0.08771 0.08831 1.10170 D7 -1.06454 0.00120 0.00072 0.07859 0.07932 -0.98522 D8 1.01342 0.00170 0.00063 0.08770 0.08830 1.10171 D9 2.99929 0.00277 0.00070 0.10702 0.10767 3.10696 D10 0.09791 0.00062 0.00010 0.02319 0.02321 0.12112 D11 -3.09516 0.00060 0.00023 0.02511 0.02527 -3.06989 D12 -1.98975 0.00048 0.00010 0.01515 0.01524 -1.97451 D13 1.10037 0.00046 0.00022 0.01707 0.01730 1.11766 D14 2.31243 -0.00079 0.00006 -0.00282 -0.00270 2.30974 D15 -0.88064 -0.00081 0.00019 -0.00090 -0.00064 -0.88128 D16 0.09724 0.00062 0.00010 0.02328 0.02331 0.12054 D17 -3.09587 0.00060 0.00023 0.02522 0.02537 -3.07050 D18 -1.99046 0.00048 0.00010 0.01527 0.01536 -1.97510 D19 1.09961 0.00046 0.00022 0.01720 0.01743 1.11704 D20 2.31175 -0.00079 0.00006 -0.00271 -0.00259 2.30916 D21 -0.88136 -0.00081 0.00019 -0.00078 -0.00052 -0.88188 D22 3.09370 -0.00024 0.00002 -0.01233 -0.01231 3.08140 D23 -0.10118 0.00159 -0.00034 0.05040 0.05005 -0.05112 D24 0.00642 -0.00028 -0.00011 -0.01487 -0.01497 -0.00855 D25 3.09473 0.00155 -0.00048 0.04786 0.04739 -3.14107 D26 3.09370 -0.00024 0.00003 -0.01228 -0.01226 3.08144 D27 0.00637 -0.00028 -0.00011 -0.01480 -0.01491 -0.00854 D28 -0.10109 0.00159 -0.00034 0.05014 0.04980 -0.05129 D29 3.09477 0.00155 -0.00048 0.04762 0.04715 -3.14127 Item Value Threshold Converged? Maximum Force 0.005672 0.000450 NO RMS Force 0.001618 0.000300 NO Maximum Displacement 0.211523 0.001800 NO RMS Displacement 0.075285 0.001200 NO Predicted change in Energy=-8.885303D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434440 0.680897 0.070463 2 6 0 1.104272 0.680787 -0.070584 3 6 0 1.845322 1.802032 0.635820 4 6 0 1.327935 2.692451 1.452617 5 6 0 -0.658087 2.690741 -1.455138 6 6 0 -1.175431 1.801506 -0.637013 7 1 0 -0.804425 -0.253802 -0.350546 8 1 0 1.474214 -0.253525 0.351313 9 1 0 2.907513 1.808839 0.458141 10 1 0 1.942850 3.418791 1.950227 11 1 0 -1.272956 3.416696 -1.953364 12 1 0 -2.237540 1.808895 -0.458866 13 1 0 0.390906 2.732718 -1.671832 14 1 0 0.278888 2.734951 1.668931 15 1 0 -0.705151 0.663713 1.121593 16 1 0 1.374986 0.662574 -1.121701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545162 0.000000 3 C 2.602669 1.518339 0.000000 4 C 3.010426 2.533171 1.314417 0.000000 5 C 2.533169 3.010450 3.380675 3.521267 0.000000 6 C 1.518340 2.602671 3.277965 3.380411 1.314424 7 H 1.089862 2.143585 3.495788 4.059404 3.148313 8 H 2.143590 1.089859 2.108075 3.148498 4.059393 9 H 3.548407 2.191741 1.076971 2.065144 4.141484 10 H 4.084249 3.504791 2.085926 1.073921 4.346429 11 H 3.504794 4.084271 4.362874 4.346248 1.073920 12 H 2.191744 3.548394 4.227073 4.140900 2.065158 13 H 2.815450 2.698761 2.882145 3.262181 1.071963 14 H 2.698718 2.815450 2.095560 1.071960 3.261852 15 H 1.085567 2.166931 2.834900 2.891158 3.278810 16 H 2.166936 1.085571 2.146732 3.278678 2.891026 6 7 8 9 10 6 C 0.000000 7 H 2.108080 0.000000 8 H 3.495791 2.384282 0.000000 9 H 4.227274 4.322840 2.513782 0.000000 10 H 4.362694 5.131181 4.032623 2.397674 0.000000 11 H 2.085936 4.032506 5.131179 5.086933 5.057612 12 H 1.076971 2.514016 4.322856 5.226134 5.086370 13 H 2.095571 3.477631 3.766207 3.423982 3.999818 14 H 2.881621 3.766232 3.477918 3.038645 1.820861 15 H 2.146726 1.737493 2.486823 3.847444 3.910115 16 H 2.834910 2.486817 1.737484 2.481625 4.166047 11 12 13 14 15 11 H 0.000000 12 H 2.397701 0.000000 13 H 1.820858 3.038661 0.000000 14 H 3.999252 3.423085 3.342641 0.000000 15 H 4.166135 2.481433 3.644907 2.357528 0.000000 16 H 3.910045 3.847564 2.357235 3.644695 3.059304 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 -0.580902 1.032852 -0.509353 2 6 0 0.580978 1.032870 0.509255 3 6 0 1.596035 -0.088036 0.372942 4 6 0 1.657865 -0.978044 -0.592333 5 6 0 -1.658064 -0.977742 0.592545 6 6 0 -1.595915 -0.088096 -0.373052 7 1 0 -1.127957 1.967348 -0.385872 8 1 0 1.127999 1.967385 0.385792 9 1 0 2.350886 -0.094945 1.141067 10 1 0 2.448035 -1.704147 -0.633721 11 1 0 -2.448154 -1.703935 0.633867 12 1 0 -2.350421 -0.095383 -1.141515 13 1 0 -0.936815 -1.019841 1.384462 14 1 0 0.936372 -1.020423 -1.384008 15 1 0 -0.182020 1.050558 -1.518826 16 1 0 0.182097 1.050561 1.518732 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2122829 2.6177902 2.2014855 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 223.8270629805 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) = -231.687105826 A.U. after 12 cycles Convg = 0.2134D-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 0.001634010 -0.000343602 -0.002983883 2 6 -0.001632125 -0.000340321 0.002982118 3 6 -0.000701634 -0.002560793 -0.001198061 4 6 -0.000071552 0.000221263 0.002584688 5 6 0.000070525 0.000223201 -0.002565803 6 6 0.000704226 -0.002553168 0.001195873 7 1 0.000669390 0.000187157 0.001438347 8 1 -0.000670829 0.000184348 -0.001436845 9 1 -0.000025658 0.000154571 -0.000199651 10 1 -0.000029586 0.000309800 -0.000960200 11 1 0.000028629 0.000308587 0.000957238 12 1 0.000025323 0.000151890 0.000192293 13 1 0.000029294 0.000572212 0.000675455 14 1 -0.000031447 0.000577531 -0.000682215 15 1 0.000153007 0.001453667 0.000017510 16 1 -0.000151572 0.001453657 -0.000016863 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983883 RMS 0.001179527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003398509 RMS 0.000782421 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 Update second derivatives using D2CorX and points 5 6 7 DE= -9.04D-04 DEPred=-8.89D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 2.66D-01 DXNew= 1.7298D+00 7.9911D-01 Trust test= 1.02D+00 RLast= 2.66D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00859 0.02151 0.02151 0.02158 0.02159 Eigenvalues --- 0.02160 0.02227 0.02312 0.03781 0.05026 Eigenvalues --- 0.05269 0.06557 0.06724 0.10587 0.10658 Eigenvalues --- 0.13536 0.14569 0.15755 0.15989 0.16000 Eigenvalues --- 0.16000 0.16030 0.16237 0.22003 0.22011 Eigenvalues --- 0.23616 0.32633 0.33722 0.33933 0.37078 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37327 0.37811 0.43470 0.46410 0.46424 Eigenvalues --- 0.46499 0.53242 RFO step: Lambda=-5.69068334D-04 EMin= 8.59069254D-03 Quartic linear search produced a step of 0.07630. Iteration 1 RMS(Cart)= 0.02491581 RMS(Int)= 0.00037081 Iteration 2 RMS(Cart)= 0.00044136 RMS(Int)= 0.00013613 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91993 -0.00340 -0.00052 -0.00810 -0.00862 2.91131 R2 2.86925 -0.00159 -0.00020 -0.00269 -0.00288 2.86636 R3 2.05954 -0.00094 -0.00016 -0.00321 -0.00337 2.05617 R4 2.05142 -0.00004 -0.00021 -0.00087 -0.00107 2.05035 R5 2.86924 -0.00159 -0.00020 -0.00268 -0.00288 2.86636 R6 2.05953 -0.00094 -0.00016 -0.00320 -0.00337 2.05617 R7 2.05143 -0.00005 -0.00021 -0.00087 -0.00108 2.05035 R8 2.48389 0.00139 0.00042 0.00412 0.00454 2.48843 R9 2.03518 0.00001 0.00002 -0.00022 -0.00020 2.03498 R10 2.02942 -0.00025 -0.00001 -0.00074 -0.00075 2.02867 R11 2.02571 -0.00008 -0.00003 -0.00033 -0.00036 2.02535 R12 2.48390 0.00138 0.00042 0.00409 0.00452 2.48842 R13 2.02942 -0.00025 -0.00001 -0.00074 -0.00075 2.02867 R14 2.02572 -0.00009 -0.00003 -0.00034 -0.00037 2.02535 R15 2.03518 0.00001 0.00002 -0.00023 -0.00021 2.03497 A1 2.03031 0.00108 -0.00109 -0.00073 -0.00189 2.02842 A2 1.87836 -0.00058 0.00058 0.00090 0.00147 1.87983 A3 1.91423 -0.00028 -0.00031 -0.00411 -0.00451 1.90971 A4 1.86221 0.00030 0.00074 0.01019 0.01094 1.87315 A5 1.91894 -0.00080 -0.00071 -0.00993 -0.01070 1.90824 A6 1.85023 0.00024 0.00113 0.00509 0.00626 1.85649 A7 2.03030 0.00108 -0.00109 -0.00074 -0.00189 2.02841 A8 1.87837 -0.00058 0.00058 0.00089 0.00146 1.87983 A9 1.91423 -0.00028 -0.00031 -0.00410 -0.00450 1.90972 A10 1.86220 0.00030 0.00074 0.01019 0.01094 1.87315 A11 1.91895 -0.00080 -0.00071 -0.00993 -0.01070 1.90824 A12 1.85021 0.00024 0.00113 0.00510 0.00627 1.85648 A13 2.21087 0.00125 -0.00136 0.00147 0.00006 2.21093 A14 1.99246 -0.00062 0.00148 0.00237 0.00380 1.99626 A15 2.07883 -0.00061 -0.00012 -0.00306 -0.00323 2.07560 A16 2.11850 -0.00040 0.00016 -0.00169 -0.00198 2.11651 A17 2.13823 0.00024 -0.00042 0.00039 -0.00048 2.13774 A18 2.02643 0.00018 0.00034 0.00174 0.00163 2.02807 A19 2.11850 -0.00040 0.00016 -0.00170 -0.00199 2.11652 A20 2.13823 0.00024 -0.00042 0.00039 -0.00047 2.13775 A21 2.02642 0.00018 0.00034 0.00174 0.00164 2.02806 A22 2.21085 0.00125 -0.00135 0.00148 0.00008 2.21093 A23 1.99246 -0.00062 0.00148 0.00237 0.00380 1.99626 A24 2.07885 -0.00061 -0.00012 -0.00308 -0.00325 2.07560 D1 1.20578 -0.00029 0.00389 0.03055 0.03445 1.24023 D2 -2.99048 0.00036 0.00457 0.04388 0.04846 -2.94202 D3 -0.98523 0.00019 0.00605 0.04827 0.05432 -0.93091 D4 -2.99048 0.00036 0.00457 0.04388 0.04847 -2.94201 D5 -0.90355 0.00102 0.00526 0.05721 0.06247 -0.84108 D6 1.10170 0.00084 0.00674 0.06161 0.06833 1.17003 D7 -0.98522 0.00019 0.00605 0.04827 0.05432 -0.93090 D8 1.10171 0.00084 0.00674 0.06160 0.06832 1.17003 D9 3.10696 0.00067 0.00822 0.06599 0.07418 -3.10204 D10 0.12112 -0.00023 0.00177 -0.00383 -0.00209 0.11903 D11 -3.06989 0.00016 0.00193 0.01479 0.01671 -3.05318 D12 -1.97451 -0.00039 0.00116 -0.01212 -0.01099 -1.98549 D13 1.11766 0.00000 0.00132 0.00650 0.00782 1.12548 D14 2.30974 -0.00044 -0.00021 -0.01864 -0.01882 2.29092 D15 -0.88128 -0.00005 -0.00005 -0.00002 -0.00001 -0.88129 D16 0.12054 -0.00023 0.00178 -0.00376 -0.00202 0.11853 D17 -3.07050 0.00017 0.00194 0.01494 0.01687 -3.05363 D18 -1.97510 -0.00039 0.00117 -0.01204 -0.01090 -1.98599 D19 1.11704 0.00000 0.00133 0.00667 0.00799 1.12504 D20 2.30916 -0.00044 -0.00020 -0.01856 -0.01874 2.29043 D21 -0.88188 -0.00005 -0.00004 0.00014 0.00015 -0.88173 D22 3.08140 0.00102 -0.00094 0.04575 0.04479 3.12618 D23 -0.05112 -0.00055 0.00382 -0.01443 -0.01063 -0.06175 D24 -0.00855 0.00060 -0.00114 0.02608 0.02495 0.01639 D25 -3.14107 -0.00097 0.00362 -0.03411 -0.03047 3.11165 D26 3.08144 0.00101 -0.00094 0.04550 0.04454 3.12598 D27 -0.00854 0.00060 -0.00114 0.02591 0.02479 0.01625 D28 -0.05129 -0.00055 0.00380 -0.01411 -0.01032 -0.06161 D29 -3.14127 -0.00096 0.00360 -0.03370 -0.03007 3.11185 Item Value Threshold Converged? Maximum Force 0.003399 0.000450 NO RMS Force 0.000782 0.000300 NO Maximum Displacement 0.081042 0.001800 NO RMS Displacement 0.024909 0.001200 NO Predicted change in Energy=-3.016933D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431838 0.685856 0.073737 2 6 0 1.101676 0.685730 -0.073857 3 6 0 1.844534 1.793433 0.648555 4 6 0 1.328816 2.672565 1.482330 5 6 0 -0.658958 2.670915 -1.484709 6 6 0 -1.174628 1.792932 -0.649707 7 1 0 -0.801817 -0.260534 -0.315332 8 1 0 1.471589 -0.260318 0.316105 9 1 0 2.903953 1.816575 0.456901 10 1 0 1.941017 3.415045 1.958130 11 1 0 -1.271140 3.412903 -1.961301 12 1 0 -2.233975 1.816593 -0.457726 13 1 0 0.390657 2.716111 -1.696731 14 1 0 0.279118 2.718402 1.693801 15 1 0 -0.692888 0.706599 1.126659 16 1 0 1.362739 0.705457 -1.126796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540600 0.000000 3 C 2.595961 1.516814 0.000000 4 C 3.005170 2.533935 1.316821 0.000000 5 C 2.533929 3.005211 3.404154 3.571353 0.000000 6 C 1.516814 2.595970 3.286462 3.403905 1.316814 7 H 1.088078 2.139395 3.485834 4.046511 3.159312 8 H 2.139397 1.088077 2.113647 3.159472 4.046515 9 H 3.542999 2.192879 1.076863 2.065255 4.146575 10 H 4.077971 3.504658 2.086605 1.073524 4.377983 11 H 3.504653 4.078011 4.375095 4.377952 1.073524 12 H 2.192879 3.542989 4.225948 4.146081 2.065246 13 H 2.816557 2.694757 2.909547 3.314885 1.071768 14 H 2.694682 2.816554 2.097292 1.071768 3.314387 15 H 1.084998 2.159197 2.801482 2.842324 3.267863 16 H 2.159206 1.085000 2.137216 3.267752 2.842250 6 7 8 9 10 6 C 0.000000 7 H 2.113650 0.000000 8 H 3.485842 2.359468 0.000000 9 H 4.226105 4.317808 2.526850 0.000000 10 H 4.374850 5.118755 4.052764 2.395003 0.000000 11 H 2.086600 4.052607 5.118759 5.082063 5.067533 12 H 1.076862 2.527016 4.317821 5.218702 5.081532 13 H 2.097293 3.491515 3.752206 3.429862 4.031146 14 H 2.908935 3.752213 3.491820 3.038580 1.821288 15 H 2.137210 1.739698 2.505371 3.823334 3.868395 16 H 2.801508 2.505378 1.739694 2.473464 4.146449 11 12 13 14 15 11 H 0.000000 12 H 2.394994 0.000000 13 H 1.821287 3.038579 0.000000 14 H 4.030558 3.428989 3.392367 0.000000 15 H 4.146559 2.473320 3.630942 2.305168 0.000000 16 H 3.868330 3.823432 2.304886 3.630696 3.050191 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 -0.570471 1.022785 -0.517624 2 6 0 0.570557 1.022821 0.517511 3 6 0 1.598234 -0.084551 0.382120 4 6 0 1.683549 -0.963283 -0.594901 5 6 0 -1.683721 -0.963006 0.595079 6 6 0 -1.598110 -0.084621 -0.382219 7 1 0 -1.099912 1.968997 -0.426575 8 1 0 1.099966 1.969047 0.426437 9 1 0 2.332891 -0.107798 1.169123 10 1 0 2.458953 -1.705547 -0.610581 11 1 0 -2.459181 -1.705210 0.610832 12 1 0 -2.332501 -0.108178 -1.169459 13 1 0 -0.969094 -1.008315 1.392539 14 1 0 0.968551 -1.009007 -1.392004 15 1 0 -0.150226 1.002542 -1.517727 16 1 0 0.150324 1.002594 1.517621 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2554148 2.5846609 2.1972680 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 223.7800335022 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) = -231.687331341 A.U. after 10 cycles Convg = 0.6083D-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 0.000655525 0.000628649 -0.001427499 2 6 -0.000654379 0.000629343 0.001430498 3 6 -0.001641437 0.000241247 0.001477324 4 6 0.000604802 0.000659780 -0.003058828 5 6 -0.000603748 0.000653669 0.003032418 6 6 0.001637089 0.000234096 -0.001472928 7 1 -0.000378350 -0.000194196 0.000967883 8 1 0.000376701 -0.000195825 -0.000967866 9 1 0.000063052 -0.000449379 0.000034840 10 1 0.000209727 -0.000652742 0.000709744 11 1 -0.000208336 -0.000647242 -0.000700998 12 1 -0.000064007 -0.000448713 -0.000033494 13 1 -0.000040541 -0.000184584 -0.000586341 14 1 0.000042008 -0.000190542 0.000594651 15 1 -0.000437530 -0.000041607 0.000358879 16 1 0.000439426 -0.000041954 -0.000358282 ------------------------------------------------------------------- Cartesian Forces: Max 0.003058828 RMS 0.000932177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001568819 RMS 0.000559214 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 6 7 8 DE= -2.26D-04 DEPred=-3.02D-04 R= 7.47D-01 SS= 1.41D+00 RLast= 2.01D-01 DXNew= 1.7298D+00 6.0202D-01 Trust test= 7.47D-01 RLast= 2.01D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00700 0.02151 0.02156 0.02158 0.02158 Eigenvalues --- 0.02170 0.02213 0.02966 0.04216 0.05060 Eigenvalues --- 0.05271 0.06558 0.06870 0.10558 0.10731 Eigenvalues --- 0.13512 0.14156 0.15776 0.15996 0.16000 Eigenvalues --- 0.16000 0.16029 0.16523 0.22001 0.22022 Eigenvalues --- 0.24196 0.31393 0.33722 0.33933 0.36952 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37338 0.37804 0.42849 0.46366 0.46412 Eigenvalues --- 0.46499 0.56302 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-5.66907897D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81819 0.18181 Iteration 1 RMS(Cart)= 0.01495918 RMS(Int)= 0.00014121 Iteration 2 RMS(Cart)= 0.00015313 RMS(Int)= 0.00002855 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002855 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91131 -0.00054 0.00157 -0.00592 -0.00435 2.90696 R2 2.86636 -0.00075 0.00052 -0.00326 -0.00273 2.86363 R3 2.05617 -0.00005 0.00061 -0.00197 -0.00136 2.05481 R4 2.05035 0.00045 0.00020 0.00035 0.00054 2.05089 R5 2.86636 -0.00075 0.00052 -0.00326 -0.00273 2.86363 R6 2.05617 -0.00005 0.00061 -0.00197 -0.00135 2.05481 R7 2.05035 0.00045 0.00020 0.00034 0.00054 2.05089 R8 2.48843 -0.00157 -0.00083 0.00032 -0.00051 2.48793 R9 2.03498 0.00005 0.00004 0.00025 0.00028 2.03526 R10 2.02867 -0.00002 0.00014 -0.00043 -0.00029 2.02837 R11 2.02535 0.00007 0.00007 -0.00019 -0.00013 2.02522 R12 2.48842 -0.00156 -0.00082 0.00032 -0.00050 2.48792 R13 2.02867 -0.00002 0.00014 -0.00043 -0.00029 2.02837 R14 2.02535 0.00007 0.00007 -0.00019 -0.00013 2.02522 R15 2.03497 0.00005 0.00004 0.00025 0.00028 2.03526 A1 2.02842 0.00066 0.00034 0.00426 0.00460 2.03302 A2 1.87983 -0.00012 -0.00027 0.00074 0.00045 1.88028 A3 1.90971 0.00020 0.00082 -0.00149 -0.00065 1.90906 A4 1.87315 -0.00005 -0.00199 0.00551 0.00350 1.87665 A5 1.90824 -0.00045 0.00195 -0.00812 -0.00616 1.90207 A6 1.85649 -0.00032 -0.00114 -0.00097 -0.00211 1.85438 A7 2.02841 0.00066 0.00034 0.00426 0.00460 2.03301 A8 1.87983 -0.00013 -0.00027 0.00073 0.00045 1.88028 A9 1.90972 0.00020 0.00082 -0.00148 -0.00065 1.90908 A10 1.87315 -0.00005 -0.00199 0.00552 0.00351 1.87666 A11 1.90824 -0.00046 0.00195 -0.00813 -0.00617 1.90207 A12 1.85648 -0.00032 -0.00114 -0.00097 -0.00211 1.85437 A13 2.21093 0.00139 -0.00001 0.00563 0.00562 2.21655 A14 1.99626 -0.00104 -0.00069 -0.00264 -0.00332 1.99294 A15 2.07560 -0.00036 0.00059 -0.00274 -0.00215 2.07345 A16 2.11651 -0.00023 0.00036 -0.00206 -0.00179 2.11472 A17 2.13774 0.00038 0.00009 0.00202 0.00202 2.13976 A18 2.02807 -0.00009 -0.00030 0.00098 0.00059 2.02866 A19 2.11652 -0.00023 0.00036 -0.00207 -0.00180 2.11472 A20 2.13775 0.00038 0.00009 0.00202 0.00201 2.13977 A21 2.02806 -0.00009 -0.00030 0.00098 0.00059 2.02865 A22 2.21093 0.00139 -0.00001 0.00563 0.00562 2.21655 A23 1.99626 -0.00104 -0.00069 -0.00263 -0.00332 1.99294 A24 2.07560 -0.00036 0.00059 -0.00275 -0.00215 2.07344 D1 1.24023 -0.00005 -0.00626 0.01605 0.00978 1.25002 D2 -2.94202 0.00023 -0.00881 0.02655 0.01774 -2.92428 D3 -0.93091 -0.00011 -0.00988 0.02504 0.01516 -0.91575 D4 -2.94201 0.00023 -0.00881 0.02655 0.01774 -2.92427 D5 -0.84108 0.00050 -0.01136 0.03705 0.02569 -0.81538 D6 1.17003 0.00017 -0.01242 0.03553 0.02311 1.19315 D7 -0.93090 -0.00011 -0.00988 0.02503 0.01515 -0.91575 D8 1.17003 0.00017 -0.01242 0.03553 0.02311 1.19315 D9 -3.10204 -0.00017 -0.01349 0.03401 0.02053 -3.08151 D10 0.11903 -0.00035 0.00038 -0.01393 -0.01354 0.10549 D11 -3.05318 -0.00036 -0.00304 -0.00423 -0.00726 -3.06044 D12 -1.98549 -0.00058 0.00200 -0.02183 -0.01984 -2.00533 D13 1.12548 -0.00059 -0.00142 -0.01213 -0.01356 1.11192 D14 2.29092 0.00005 0.00342 -0.01950 -0.01609 2.27483 D15 -0.88129 0.00004 0.00000 -0.00980 -0.00981 -0.89110 D16 0.11853 -0.00035 0.00037 -0.01382 -0.01344 0.10509 D17 -3.05363 -0.00036 -0.00307 -0.00414 -0.00720 -3.06082 D18 -1.98599 -0.00058 0.00198 -0.02171 -0.01973 -2.00572 D19 1.12504 -0.00059 -0.00145 -0.01203 -0.01349 1.11155 D20 2.29043 0.00005 0.00341 -0.01938 -0.01598 2.27445 D21 -0.88173 0.00004 -0.00003 -0.00970 -0.00974 -0.89147 D22 3.12618 -0.00087 -0.00814 -0.01068 -0.01881 3.10737 D23 -0.06175 0.00048 0.00193 0.01490 0.01683 -0.04491 D24 0.01639 -0.00084 -0.00454 -0.02076 -0.02530 -0.00890 D25 3.11165 0.00051 0.00554 0.00481 0.01035 3.12200 D26 3.12598 -0.00086 -0.00810 -0.01037 -0.01846 3.10752 D27 0.01625 -0.00084 -0.00451 -0.02047 -0.02499 -0.00874 D28 -0.06161 0.00047 0.00188 0.01470 0.01658 -0.04503 D29 3.11185 0.00050 0.00547 0.00459 0.01005 3.12190 Item Value Threshold Converged? Maximum Force 0.001569 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.038718 0.001800 NO RMS Displacement 0.014971 0.001200 NO Predicted change in Energy=-1.103854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430984 0.688731 0.070629 2 6 0 1.100804 0.688604 -0.070742 3 6 0 1.846671 1.788900 0.656836 4 6 0 1.337975 2.678058 1.483843 5 6 0 -0.668109 2.676334 -1.486327 6 6 0 -1.176785 1.788324 -0.658081 7 1 0 -0.798531 -0.262264 -0.307351 8 1 0 1.468281 -0.262026 0.308223 9 1 0 2.907260 1.801311 0.469876 10 1 0 1.961506 3.401133 1.974243 11 1 0 -1.291586 3.399051 -1.977323 12 1 0 -2.237318 1.801230 -0.470839 13 1 0 0.380113 2.729928 -1.702896 14 1 0 0.289714 2.732114 1.700109 15 1 0 -0.695566 0.720035 1.122703 16 1 0 1.365407 0.718800 -1.122843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538298 0.000000 3 C 2.596482 1.515367 0.000000 4 C 3.013936 2.535924 1.316554 0.000000 5 C 2.535923 3.013968 3.421229 3.584172 0.000000 6 C 1.515368 2.596490 3.297012 3.421035 1.316551 7 H 1.087360 2.137196 3.483392 4.051978 3.168968 8 H 2.137193 1.087360 2.114476 3.169095 4.051979 9 H 3.541342 2.189445 1.077014 2.063849 4.168413 10 H 4.087160 3.504366 2.085196 1.073369 4.406331 11 H 3.504366 4.087188 4.402277 4.406143 1.073369 12 H 2.189448 3.541337 4.236834 4.168012 2.063841 13 H 2.823075 2.711148 2.933370 3.327987 1.071701 14 H 2.711093 2.823068 2.098138 1.071701 3.327749 15 H 1.085285 2.156906 2.796868 2.845974 3.261119 16 H 2.156919 1.085285 2.131663 3.261021 2.845918 6 7 8 9 10 6 C 0.000000 7 H 2.114474 0.000000 8 H 3.483396 2.348907 0.000000 9 H 4.236966 4.312228 2.520745 0.000000 10 H 4.402176 5.122885 4.054335 2.391025 0.000000 11 H 2.085191 4.054274 5.122897 5.115845 5.118348 12 H 1.077013 2.520882 4.312241 5.229878 5.115490 13 H 2.098139 3.505704 3.765700 3.459731 4.058653 14 H 2.932988 3.765697 3.505887 3.038324 1.821434 15 H 2.131667 1.737978 2.511982 3.817814 3.869553 16 H 2.796895 2.511999 1.737974 2.466960 4.140312 11 12 13 14 15 11 H 0.000000 12 H 2.391012 0.000000 13 H 1.821432 3.038320 0.000000 14 H 4.058180 3.459111 3.404206 0.000000 15 H 4.140354 2.466851 3.630532 2.313577 0.000000 16 H 3.869560 3.817904 2.313418 3.630372 3.047964 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 -0.570798 1.020733 -0.515544 2 6 0 0.570861 1.020759 0.515462 3 6 0 1.604287 -0.079176 0.379400 4 6 0 1.692809 -0.967899 -0.587890 5 6 0 -1.692964 -0.967666 0.588050 6 6 0 -1.604203 -0.079220 -0.379468 7 1 0 -1.091819 1.971541 -0.432755 8 1 0 1.091858 1.971577 0.432647 9 1 0 2.341387 -0.091704 1.164566 10 1 0 2.486067 -1.690733 -0.607205 11 1 0 -2.486111 -1.690624 0.607263 12 1 0 -2.341082 -0.092010 -1.164836 13 1 0 -0.983493 -1.021392 1.389492 14 1 0 0.983159 -1.021824 -1.389158 15 1 0 -0.152231 0.989976 -1.516393 16 1 0 0.152312 0.990016 1.516319 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2738090 2.5682044 2.1820426 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 223.6191267975 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) = -231.687444774 A.U. after 10 cycles Convg = 0.4335D-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 0.000121225 0.001101666 0.000472484 2 6 -0.000121260 0.001102693 -0.000475561 3 6 -0.000998374 0.000870170 0.001048119 4 6 0.000676582 -0.001229129 -0.000728619 5 6 -0.000672098 -0.001210885 0.000744910 6 6 0.000996285 0.000864265 -0.001049807 7 1 -0.000725854 -0.000293665 0.000376437 8 1 0.000725864 -0.000293027 -0.000375334 9 1 0.000085234 -0.000569415 0.000273613 10 1 -0.000040660 0.000309021 -0.000185988 11 1 0.000039838 0.000303224 0.000178124 12 1 -0.000086232 -0.000570560 -0.000272968 13 1 0.000218911 0.000186732 0.000065786 14 1 -0.000219253 0.000190728 -0.000070666 15 1 -0.000218836 -0.000380041 0.000530964 16 1 0.000218627 -0.000381778 -0.000531495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001229129 RMS 0.000600016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001272504 RMS 0.000370477 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 6 7 8 9 DE= -1.13D-04 DEPred=-1.10D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 9.32D-02 DXNew= 1.7298D+00 2.7957D-01 Trust test= 1.03D+00 RLast= 9.32D-02 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00538 0.02073 0.02151 0.02152 0.02156 Eigenvalues --- 0.02158 0.02208 0.02745 0.05038 0.05207 Eigenvalues --- 0.05770 0.06546 0.06730 0.10599 0.10703 Eigenvalues --- 0.13535 0.15589 0.15886 0.15997 0.16000 Eigenvalues --- 0.16000 0.16068 0.16380 0.22001 0.22023 Eigenvalues --- 0.23483 0.32553 0.33722 0.33941 0.36924 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37428 0.38414 0.42832 0.46411 0.46498 Eigenvalues --- 0.46722 0.56533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.16797708D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05878 -0.00945 -0.04934 Iteration 1 RMS(Cart)= 0.00978277 RMS(Int)= 0.00004655 Iteration 2 RMS(Cart)= 0.00009479 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90696 0.00042 -0.00068 -0.00093 -0.00161 2.90535 R2 2.86363 -0.00039 -0.00030 -0.00179 -0.00209 2.86154 R3 2.05481 0.00037 -0.00025 0.00035 0.00010 2.05491 R4 2.05089 0.00056 -0.00002 0.00133 0.00131 2.05220 R5 2.86363 -0.00039 -0.00030 -0.00179 -0.00209 2.86153 R6 2.05481 0.00037 -0.00025 0.00034 0.00010 2.05491 R7 2.05089 0.00056 -0.00002 0.00133 0.00131 2.05220 R8 2.48793 -0.00127 0.00019 -0.00195 -0.00176 2.48617 R9 2.03526 0.00003 0.00001 0.00035 0.00035 2.03561 R10 2.02837 0.00010 -0.00005 0.00017 0.00012 2.02849 R11 2.02522 0.00021 -0.00003 0.00038 0.00036 2.02558 R12 2.48792 -0.00127 0.00019 -0.00194 -0.00175 2.48617 R13 2.02837 0.00010 -0.00005 0.00017 0.00012 2.02849 R14 2.02522 0.00021 -0.00003 0.00038 0.00036 2.02558 R15 2.03526 0.00003 0.00001 0.00035 0.00035 2.03561 A1 2.03302 -0.00070 0.00018 -0.00027 -0.00010 2.03293 A2 1.88028 0.00043 0.00010 0.00239 0.00249 1.88277 A3 1.90906 0.00038 -0.00026 0.00178 0.00151 1.91058 A4 1.87665 -0.00002 0.00075 -0.00154 -0.00080 1.87585 A5 1.90207 0.00033 -0.00089 0.00085 -0.00004 1.90204 A6 1.85438 -0.00042 0.00018 -0.00365 -0.00347 1.85091 A7 2.03301 -0.00069 0.00018 -0.00026 -0.00009 2.03293 A8 1.88028 0.00043 0.00010 0.00240 0.00249 1.88277 A9 1.90908 0.00038 -0.00026 0.00177 0.00151 1.91059 A10 1.87666 -0.00002 0.00075 -0.00155 -0.00081 1.87585 A11 1.90207 0.00033 -0.00089 0.00086 -0.00003 1.90204 A12 1.85437 -0.00042 0.00019 -0.00365 -0.00347 1.85091 A13 2.21655 0.00014 0.00033 0.00186 0.00219 2.21874 A14 1.99294 -0.00035 -0.00001 -0.00232 -0.00233 1.99061 A15 2.07345 0.00021 -0.00029 0.00045 0.00016 2.07361 A16 2.11472 0.00004 -0.00020 -0.00037 -0.00058 2.11414 A17 2.13976 0.00004 0.00009 0.00071 0.00079 2.14055 A18 2.02866 -0.00009 0.00012 -0.00035 -0.00024 2.02841 A19 2.11472 0.00004 -0.00020 -0.00037 -0.00058 2.11414 A20 2.13977 0.00004 0.00009 0.00070 0.00079 2.14056 A21 2.02865 -0.00009 0.00012 -0.00035 -0.00024 2.02841 A22 2.21655 0.00014 0.00033 0.00186 0.00219 2.21874 A23 1.99294 -0.00035 -0.00001 -0.00232 -0.00233 1.99061 A24 2.07344 0.00021 -0.00029 0.00046 0.00017 2.07361 D1 1.25002 0.00027 0.00228 0.01341 0.01569 1.26570 D2 -2.92428 0.00010 0.00343 0.01306 0.01650 -2.90778 D3 -0.91575 0.00003 0.00357 0.01096 0.01453 -0.90122 D4 -2.92427 0.00011 0.00343 0.01307 0.01650 -2.90777 D5 -0.81538 -0.00006 0.00459 0.01272 0.01731 -0.79807 D6 1.19315 -0.00013 0.00473 0.01062 0.01535 1.20849 D7 -0.91575 0.00003 0.00357 0.01097 0.01454 -0.90121 D8 1.19315 -0.00013 0.00473 0.01062 0.01535 1.20849 D9 -3.08151 -0.00020 0.00487 0.00852 0.01338 -3.06813 D10 0.10549 -0.00037 -0.00090 -0.01577 -0.01667 0.08883 D11 -3.06044 -0.00037 0.00040 -0.01590 -0.01550 -3.07594 D12 -2.00533 -0.00044 -0.00171 -0.01752 -0.01923 -2.02456 D13 1.11192 -0.00045 -0.00041 -0.01764 -0.01806 1.09386 D14 2.27483 -0.00011 -0.00187 -0.01285 -0.01473 2.26011 D15 -0.89110 -0.00011 -0.00058 -0.01298 -0.01356 -0.90466 D16 0.10509 -0.00037 -0.00089 -0.01570 -0.01659 0.08851 D17 -3.06082 -0.00037 0.00041 -0.01580 -0.01539 -3.07622 D18 -2.00572 -0.00044 -0.00170 -0.01745 -0.01915 -2.02487 D19 1.11155 -0.00045 -0.00040 -0.01755 -0.01795 1.09359 D20 2.27445 -0.00011 -0.00186 -0.01278 -0.01465 2.25980 D21 -0.89147 -0.00011 -0.00057 -0.01289 -0.01345 -0.90492 D22 3.10737 0.00029 0.00110 0.00482 0.00592 3.11329 D23 -0.04491 -0.00018 0.00047 0.00235 0.00281 -0.04210 D24 -0.00890 0.00030 -0.00026 0.00497 0.00471 -0.00419 D25 3.12200 -0.00017 -0.00089 0.00249 0.00160 3.12360 D26 3.10752 0.00028 0.00111 0.00453 0.00564 3.11316 D27 -0.00874 0.00029 -0.00025 0.00469 0.00445 -0.00429 D28 -0.04503 -0.00017 0.00047 0.00247 0.00293 -0.04210 D29 3.12190 -0.00016 -0.00089 0.00263 0.00174 3.12364 Item Value Threshold Converged? Maximum Force 0.001273 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.028807 0.001800 NO RMS Displacement 0.009822 0.001200 NO Predicted change in Energy=-4.275366D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430422 0.691079 0.072138 2 6 0 1.100228 0.690951 -0.072249 3 6 0 1.847709 1.784235 0.661904 4 6 0 1.341444 2.678590 1.483297 5 6 0 -0.671546 2.676942 -1.485692 6 6 0 -1.177828 1.783668 -0.663129 7 1 0 -0.800513 -0.262713 -0.296347 8 1 0 1.470249 -0.262489 0.297214 9 1 0 2.909970 1.786123 0.483137 10 1 0 1.968011 3.398784 1.974205 11 1 0 -1.298078 3.396621 -1.977399 12 1 0 -2.240053 1.785986 -0.484153 13 1 0 0.377658 2.740561 -1.695631 14 1 0 0.292205 2.742695 1.692914 15 1 0 -0.694662 0.729229 1.124785 16 1 0 1.364482 0.728001 -1.124933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537445 0.000000 3 C 2.594744 1.514259 0.000000 4 C 3.013483 2.535473 1.315623 0.000000 5 C 2.535473 3.013497 3.428664 3.587064 0.000000 6 C 1.514260 2.594746 3.302966 3.428522 1.315625 7 H 1.087413 2.138343 3.481569 4.050479 3.173758 8 H 2.138341 1.087412 2.112949 3.173851 4.050468 9 H 3.539246 2.187012 1.077200 2.063273 4.182954 10 H 4.086809 3.503339 2.084076 1.073432 4.411258 11 H 3.503339 4.086822 4.411540 4.411242 1.073432 12 H 2.187017 3.539243 4.245379 4.182669 2.063273 13 H 2.824602 2.712633 2.938296 3.322395 1.071892 14 H 2.712607 2.824599 2.097908 1.071891 3.322149 15 H 1.085976 2.157773 2.791226 2.841525 3.257101 16 H 2.157781 1.085977 2.131180 3.257023 2.841466 6 7 8 9 10 6 C 0.000000 7 H 2.112952 0.000000 8 H 3.481570 2.347057 0.000000 9 H 4.245471 4.309642 2.510811 0.000000 10 H 4.411398 5.121200 4.057707 2.389822 0.000000 11 H 2.084078 4.057613 5.121189 5.133771 5.126647 12 H 1.077200 2.510918 4.309655 5.240075 5.133463 13 H 2.097914 3.516495 3.766099 3.474275 4.053415 14 H 2.937971 3.766122 3.516660 3.038303 1.821511 15 H 2.131180 1.736310 2.520956 3.810789 3.864953 16 H 2.791242 2.520966 1.736306 2.468612 4.135455 11 12 13 14 15 11 H 0.000000 12 H 2.389822 0.000000 13 H 1.821510 3.038306 0.000000 14 H 4.053124 3.473794 3.389623 0.000000 15 H 4.135533 2.468531 3.626303 2.313163 0.000000 16 H 3.864900 3.810853 2.312989 3.626160 3.049804 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 -0.569521 1.018014 -0.516318 2 6 0 0.569563 1.018026 0.516264 3 6 0 1.608197 -0.074895 0.375753 4 6 0 1.695168 -0.968808 -0.585610 5 6 0 -1.695263 -0.968656 0.585713 6 6 0 -1.608125 -0.074939 -0.375820 7 1 0 -1.086879 1.971623 -0.442571 8 1 0 1.086894 1.971648 0.442521 9 1 0 2.351648 -0.076905 1.155263 10 1 0 2.491157 -1.688762 -0.603630 11 1 0 -2.491282 -1.688575 0.603769 12 1 0 -2.351421 -0.077135 -1.155477 13 1 0 -0.980923 -1.032413 1.382333 14 1 0 0.980644 -1.032775 -1.382048 15 1 0 -0.150472 0.980421 -1.517482 16 1 0 0.150525 0.980419 1.517433 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2901354 2.5630927 2.1777485 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 223.6347878958 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) = -231.687512530 A.U. after 10 cycles Convg = 0.3968D-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 -0.000261596 0.000362120 0.000822200 2 6 0.000262510 0.000358341 -0.000819399 3 6 0.000048808 0.000331270 0.000244897 4 6 0.000059117 -0.000184968 -0.000101578 5 6 -0.000061546 -0.000192718 0.000095460 6 6 -0.000047836 0.000332448 -0.000248104 7 1 -0.000449386 -0.000313389 0.000126292 8 1 0.000448621 -0.000314269 -0.000126280 9 1 -0.000000693 -0.000334484 0.000266828 10 1 -0.000069012 0.000152058 0.000009521 11 1 0.000069834 0.000155788 -0.000005002 12 1 0.000000344 -0.000335660 -0.000267362 13 1 0.000115407 0.000168959 0.000160706 14 1 -0.000115276 0.000167150 -0.000158668 15 1 0.000096340 -0.000176256 0.000192151 16 1 -0.000095637 -0.000176391 -0.000191662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822200 RMS 0.000271326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000621755 RMS 0.000233057 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 6 7 8 9 10 DE= -6.78D-05 DEPred=-4.28D-05 R= 1.58D+00 SS= 1.41D+00 RLast= 7.48D-02 DXNew= 1.7298D+00 2.2432D-01 Trust test= 1.58D+00 RLast= 7.48D-02 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00289 0.01394 0.02151 0.02152 0.02156 Eigenvalues --- 0.02158 0.02275 0.02883 0.05031 0.05190 Eigenvalues --- 0.05480 0.06538 0.06764 0.10609 0.10985 Eigenvalues --- 0.13539 0.15318 0.15816 0.15998 0.16000 Eigenvalues --- 0.16000 0.16034 0.16553 0.22001 0.22014 Eigenvalues --- 0.23961 0.33722 0.33926 0.35943 0.37060 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37264 Eigenvalues --- 0.37601 0.38553 0.43623 0.46411 0.46498 Eigenvalues --- 0.46609 0.62538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.66042366D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.52488 -1.39757 -0.13003 0.00272 Iteration 1 RMS(Cart)= 0.03097641 RMS(Int)= 0.00050364 Iteration 2 RMS(Cart)= 0.00081252 RMS(Int)= 0.00000680 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000680 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90535 0.00062 -0.00299 0.00090 -0.00209 2.90326 R2 2.86154 0.00018 -0.00353 0.00069 -0.00285 2.85869 R3 2.05491 0.00039 -0.00001 0.00113 0.00112 2.05603 R4 2.05220 0.00016 0.00206 0.00024 0.00231 2.05451 R5 2.86153 0.00018 -0.00353 0.00069 -0.00285 2.85869 R6 2.05491 0.00039 -0.00001 0.00113 0.00112 2.05603 R7 2.05220 0.00016 0.00207 0.00024 0.00231 2.05451 R8 2.48617 -0.00002 -0.00276 0.00202 -0.00074 2.48543 R9 2.03561 -0.00005 0.00057 -0.00022 0.00035 2.03597 R10 2.02849 0.00007 0.00015 0.00015 0.00030 2.02879 R11 2.02558 0.00009 0.00053 -0.00010 0.00044 2.02602 R12 2.48617 -0.00002 -0.00274 0.00200 -0.00074 2.48543 R13 2.02849 0.00007 0.00015 0.00015 0.00030 2.02879 R14 2.02558 0.00009 0.00053 -0.00010 0.00044 2.02602 R15 2.03561 -0.00005 0.00058 -0.00022 0.00035 2.03597 A1 2.03293 -0.00062 0.00044 0.00012 0.00056 2.03349 A2 1.88277 0.00021 0.00385 0.00031 0.00416 1.88693 A3 1.91058 0.00023 0.00224 -0.00057 0.00167 1.91224 A4 1.87585 0.00013 -0.00080 -0.00024 -0.00105 1.87480 A5 1.90204 0.00028 -0.00081 0.00130 0.00048 1.90252 A6 1.85091 -0.00021 -0.00557 -0.00105 -0.00663 1.84428 A7 2.03293 -0.00062 0.00046 0.00011 0.00056 2.03348 A8 1.88277 0.00021 0.00385 0.00031 0.00415 1.88692 A9 1.91059 0.00023 0.00223 -0.00057 0.00166 1.91225 A10 1.87585 0.00013 -0.00081 -0.00021 -0.00103 1.87482 A11 1.90204 0.00028 -0.00081 0.00128 0.00047 1.90250 A12 1.85091 -0.00021 -0.00557 -0.00106 -0.00663 1.84428 A13 2.21874 -0.00022 0.00406 0.00065 0.00471 2.22346 A14 1.99061 0.00001 -0.00399 -0.00051 -0.00450 1.98610 A15 2.07361 0.00022 -0.00002 -0.00017 -0.00019 2.07342 A16 2.11414 0.00015 -0.00111 0.00102 -0.00011 2.11404 A17 2.14055 -0.00007 0.00147 -0.00038 0.00107 2.14162 A18 2.02841 -0.00009 -0.00030 -0.00068 -0.00100 2.02741 A19 2.11414 0.00015 -0.00110 0.00102 -0.00011 2.11403 A20 2.14056 -0.00007 0.00147 -0.00038 0.00106 2.14162 A21 2.02841 -0.00009 -0.00030 -0.00068 -0.00100 2.02741 A22 2.21874 -0.00022 0.00405 0.00066 0.00471 2.22345 A23 1.99061 0.00001 -0.00399 -0.00051 -0.00450 1.98611 A24 2.07361 0.00022 -0.00001 -0.00018 -0.00019 2.07342 D1 1.26570 0.00006 0.02507 0.01042 0.03549 1.30119 D2 -2.90778 -0.00002 0.02728 0.01046 0.03774 -2.87004 D3 -0.90122 -0.00004 0.02394 0.00908 0.03302 -0.86820 D4 -2.90777 -0.00002 0.02729 0.01042 0.03772 -2.87006 D5 -0.79807 -0.00010 0.02950 0.01046 0.03997 -0.75810 D6 1.20849 -0.00012 0.02616 0.00909 0.03525 1.24374 D7 -0.90121 -0.00004 0.02395 0.00905 0.03299 -0.86822 D8 1.20849 -0.00012 0.02616 0.00909 0.03525 1.24374 D9 -3.06813 -0.00014 0.02282 0.00771 0.03053 -3.03760 D10 0.08883 -0.00034 -0.02713 -0.02295 -0.05008 0.03875 D11 -3.07594 -0.00034 -0.02460 -0.02441 -0.04901 -3.12495 D12 -2.02456 -0.00030 -0.03181 -0.02324 -0.05505 -2.07961 D13 1.09386 -0.00030 -0.02928 -0.02471 -0.05399 1.03987 D14 2.26011 -0.00026 -0.02445 -0.02254 -0.04699 2.21312 D15 -0.90466 -0.00026 -0.02192 -0.02400 -0.04593 -0.95059 D16 0.08851 -0.00034 -0.02700 -0.02278 -0.04977 0.03874 D17 -3.07622 -0.00034 -0.02444 -0.02437 -0.04880 -3.12502 D18 -2.02487 -0.00030 -0.03168 -0.02309 -0.05476 -2.07963 D19 1.09359 -0.00030 -0.02912 -0.02468 -0.05379 1.03980 D20 2.25980 -0.00026 -0.02432 -0.02238 -0.04670 2.21310 D21 -0.90492 -0.00026 -0.02176 -0.02398 -0.04574 -0.95066 D22 3.11329 0.00008 0.00652 -0.00490 0.00162 3.11491 D23 -0.04210 -0.00021 0.00646 -0.00776 -0.00130 -0.04340 D24 -0.00419 0.00008 0.00389 -0.00324 0.00065 -0.00354 D25 3.12360 -0.00020 0.00384 -0.00610 -0.00226 3.12133 D26 3.11316 0.00009 0.00612 -0.00398 0.00215 3.11531 D27 -0.00429 0.00009 0.00353 -0.00245 0.00109 -0.00320 D28 -0.04210 -0.00021 0.00661 -0.00814 -0.00153 -0.04363 D29 3.12364 -0.00021 0.00402 -0.00661 -0.00259 3.12105 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.087591 0.001800 NO RMS Displacement 0.031210 0.001200 NO Predicted change in Energy=-8.483766D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429523 0.693373 0.075852 2 6 0 1.099298 0.693220 -0.075940 3 6 0 1.852264 1.770811 0.672562 4 6 0 1.351143 2.686407 1.472810 5 6 0 -0.681216 2.684696 -1.475317 6 6 0 -1.182409 1.770118 -0.673952 7 1 0 -0.803965 -0.267504 -0.270935 8 1 0 1.473659 -0.267276 0.271990 9 1 0 2.918720 1.740017 0.522613 10 1 0 1.985600 3.392420 1.974414 11 1 0 -1.315588 3.390380 -1.977491 12 1 0 -2.248862 1.739634 -0.523915 13 1 0 0.371081 2.783499 -1.655188 14 1 0 0.298868 2.785394 1.652709 15 1 0 -0.690711 0.747253 1.129834 16 1 0 1.360497 0.745822 -1.129984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536339 0.000000 3 C 2.592969 1.512751 0.000000 4 C 3.015701 2.536701 1.315232 0.000000 5 C 2.536700 3.015703 3.444865 3.580774 0.000000 6 C 1.512754 2.592974 3.319991 3.444860 1.315231 7 H 1.088004 2.140893 3.478573 4.051016 3.190782 8 H 2.140892 1.088004 2.111302 3.190803 4.051013 9 H 3.536353 2.182738 1.077387 2.062966 4.224179 10 H 4.089280 3.503593 2.083797 1.073590 4.417400 11 H 3.503595 4.089284 4.436335 4.417195 1.073590 12 H 2.182745 3.536360 4.272208 4.224136 2.062964 13 H 2.829504 2.719115 2.939023 3.279378 1.072122 14 H 2.719114 2.829507 2.098358 1.072122 3.279520 15 H 1.087198 2.158922 2.779116 2.836744 3.246627 16 H 2.158926 1.087198 2.131105 3.246613 2.836738 6 7 8 9 10 6 C 0.000000 7 H 2.111290 0.000000 8 H 3.478574 2.341440 0.000000 9 H 4.272228 4.303283 2.486008 0.000000 10 H 4.436438 5.120381 4.068624 2.389325 0.000000 11 H 2.083794 4.068686 5.120401 5.186866 5.149310 12 H 1.077387 2.486027 4.303291 5.272488 5.186908 13 H 2.098355 3.550423 3.773184 3.510290 4.018888 14 H 2.939102 3.773172 3.550396 3.038677 1.821274 15 H 2.131118 1.733410 2.539618 3.792399 3.856535 16 H 2.779122 2.539624 1.733408 2.479427 4.127047 11 12 13 14 15 11 H 0.000000 12 H 2.389319 0.000000 13 H 1.821273 3.038673 0.000000 14 H 4.018809 3.510304 3.308686 0.000000 15 H 4.126992 2.479424 3.609715 2.325227 0.000000 16 H 3.856603 3.792421 2.325276 3.609749 3.051922 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 -0.568788 1.014992 -0.516302 2 6 0 0.568791 1.014998 0.516292 3 6 0 1.619803 -0.062178 0.363054 4 6 0 1.694264 -0.977282 -0.578687 5 6 0 -1.694295 -0.977240 0.578729 6 6 0 -1.619816 -0.062169 -0.363041 7 1 0 -1.076431 1.975677 -0.460317 8 1 0 1.076430 1.975686 0.460296 9 1 0 2.387083 -0.031512 1.118767 10 1 0 2.502896 -1.683021 -0.604016 11 1 0 -2.502743 -1.683196 0.603865 12 1 0 -2.387061 -0.031557 -1.118793 13 1 0 -0.956168 -1.076187 1.349978 14 1 0 0.956236 -1.076123 -1.350043 15 1 0 -0.150741 0.961745 -1.518500 16 1 0 0.150751 0.961763 1.518494 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3135502 2.5579719 2.1644423 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 223.5782895982 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) = -231.687616080 A.U. after 10 cycles Convg = 0.3716D-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 -0.000862514 -0.000817630 0.001578500 2 6 0.000860075 -0.000814202 -0.001585991 3 6 0.001286530 0.000114220 -0.000095935 4 6 -0.000564814 0.000466642 0.000176696 5 6 0.000569537 0.000498097 -0.000139352 6 6 -0.001285626 0.000112918 0.000095711 7 1 0.000123514 0.000095733 -0.000375853 8 1 -0.000121865 0.000098607 0.000377958 9 1 -0.000023038 -0.000011374 0.000360134 10 1 -0.000053184 0.000037248 -0.000073912 11 1 0.000051436 0.000023894 0.000056839 12 1 0.000023270 -0.000013550 -0.000360895 13 1 0.000029638 -0.000128671 0.000144436 14 1 -0.000030970 -0.000118809 -0.000156633 15 1 0.000568566 0.000229139 -0.000337376 16 1 -0.000570555 0.000227738 0.000335671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001585991 RMS 0.000540106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001201116 RMS 0.000387159 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 7 8 9 10 11 DE= -1.04D-04 DEPred=-8.48D-05 R= 1.22D+00 SS= 1.41D+00 RLast= 2.04D-01 DXNew= 1.7298D+00 6.1319D-01 Trust test= 1.22D+00 RLast= 2.04D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00224 0.01216 0.02151 0.02152 0.02156 Eigenvalues --- 0.02158 0.02262 0.02846 0.05015 0.05179 Eigenvalues --- 0.05455 0.06524 0.07091 0.10630 0.11279 Eigenvalues --- 0.13550 0.15189 0.15824 0.15998 0.16000 Eigenvalues --- 0.16000 0.16031 0.16686 0.21999 0.22001 Eigenvalues --- 0.25226 0.33722 0.33960 0.36743 0.37206 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37279 Eigenvalues --- 0.37861 0.40401 0.43890 0.46411 0.46484 Eigenvalues --- 0.46500 0.67923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.76282682D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44385 -0.62231 0.04382 0.07950 0.05514 Iteration 1 RMS(Cart)= 0.02088997 RMS(Int)= 0.00021093 Iteration 2 RMS(Cart)= 0.00032405 RMS(Int)= 0.00000501 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000501 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90326 0.00084 0.00042 0.00089 0.00131 2.90457 R2 2.85869 0.00076 -0.00036 0.00092 0.00056 2.85925 R3 2.05603 -0.00001 0.00085 -0.00062 0.00023 2.05626 R4 2.05451 -0.00045 0.00078 -0.00064 0.00014 2.05465 R5 2.85869 0.00076 -0.00036 0.00093 0.00057 2.85925 R6 2.05603 -0.00001 0.00085 -0.00062 0.00023 2.05626 R7 2.05451 -0.00045 0.00078 -0.00063 0.00014 2.05465 R8 2.48543 0.00048 -0.00020 -0.00055 -0.00075 2.48468 R9 2.03597 -0.00007 0.00007 -0.00010 -0.00004 2.03593 R10 2.02879 -0.00004 0.00019 -0.00021 -0.00002 2.02878 R11 2.02602 -0.00001 0.00017 -0.00015 0.00001 2.02603 R12 2.48543 0.00048 -0.00020 -0.00054 -0.00074 2.48469 R13 2.02879 -0.00004 0.00019 -0.00021 -0.00001 2.02878 R14 2.02602 -0.00001 0.00017 -0.00015 0.00001 2.02603 R15 2.03597 -0.00007 0.00007 -0.00010 -0.00003 2.03593 A1 2.03349 -0.00065 -0.00025 0.00049 0.00024 2.03373 A2 1.88693 -0.00003 0.00126 -0.00080 0.00046 1.88739 A3 1.91224 0.00003 0.00081 -0.00179 -0.00098 1.91126 A4 1.87480 0.00030 -0.00140 0.00002 -0.00137 1.87343 A5 1.90252 0.00024 0.00164 -0.00017 0.00147 1.90399 A6 1.84428 0.00019 -0.00239 0.00254 0.00015 1.84443 A7 2.03348 -0.00065 -0.00025 0.00051 0.00026 2.03374 A8 1.88692 -0.00003 0.00126 -0.00080 0.00047 1.88740 A9 1.91225 0.00003 0.00081 -0.00181 -0.00100 1.91125 A10 1.87482 0.00030 -0.00139 -0.00003 -0.00142 1.87340 A11 1.90250 0.00024 0.00164 -0.00013 0.00150 1.90401 A12 1.84428 0.00019 -0.00239 0.00255 0.00016 1.84444 A13 2.22346 -0.00120 0.00094 -0.00152 -0.00057 2.22289 A14 1.98610 0.00081 -0.00135 0.00163 0.00030 1.98640 A15 2.07342 0.00039 0.00035 -0.00006 0.00030 2.07372 A16 2.11404 0.00017 0.00041 -0.00020 0.00022 2.11426 A17 2.14162 -0.00028 0.00009 -0.00059 -0.00049 2.14113 A18 2.02741 0.00011 -0.00057 0.00081 0.00025 2.02766 A19 2.11403 0.00017 0.00041 -0.00018 0.00024 2.11427 A20 2.14162 -0.00028 0.00009 -0.00058 -0.00049 2.14114 A21 2.02741 0.00011 -0.00057 0.00082 0.00026 2.02767 A22 2.22345 -0.00120 0.00094 -0.00153 -0.00058 2.22287 A23 1.98611 0.00081 -0.00135 0.00163 0.00029 1.98640 A24 2.07342 0.00039 0.00036 -0.00005 0.00031 2.07373 D1 1.30119 -0.00020 0.00973 0.00517 0.01491 1.31610 D2 -2.87004 -0.00028 0.00875 0.00485 0.01360 -2.85644 D3 -0.86820 -0.00006 0.00703 0.00649 0.01352 -0.85468 D4 -2.87006 -0.00028 0.00873 0.00490 0.01364 -2.85642 D5 -0.75810 -0.00036 0.00775 0.00458 0.01233 -0.74577 D6 1.24374 -0.00013 0.00603 0.00622 0.01224 1.25599 D7 -0.86822 -0.00005 0.00701 0.00654 0.01356 -0.85466 D8 1.24374 -0.00013 0.00603 0.00622 0.01224 1.25599 D9 -3.03760 0.00009 0.00431 0.00786 0.01216 -3.02544 D10 0.03875 -0.00025 -0.01731 -0.01632 -0.03364 0.00511 D11 -3.12495 -0.00019 -0.01893 -0.01359 -0.03253 3.12571 D12 -2.07961 0.00000 -0.01773 -0.01562 -0.03334 -2.11295 D13 1.03987 0.00005 -0.01935 -0.01289 -0.03223 1.00764 D14 2.21312 -0.00050 -0.01503 -0.01851 -0.03354 2.17958 D15 -0.95059 -0.00044 -0.01664 -0.01578 -0.03243 -0.98302 D16 0.03874 -0.00025 -0.01721 -0.01638 -0.03359 0.00514 D17 -3.12502 -0.00019 -0.01888 -0.01344 -0.03231 3.12585 D18 -2.07963 0.00000 -0.01763 -0.01566 -0.03328 -2.11291 D19 1.03980 0.00006 -0.01930 -0.01271 -0.03200 1.00779 D20 2.21310 -0.00050 -0.01493 -0.01855 -0.03348 2.17961 D21 -0.95066 -0.00044 -0.01660 -0.01561 -0.03220 -0.98286 D22 3.11491 0.00011 -0.00028 0.00426 0.00398 3.11889 D23 -0.04340 -0.00001 -0.00276 0.00551 0.00275 -0.04065 D24 -0.00354 0.00004 0.00148 0.00116 0.00264 -0.00089 D25 3.12133 -0.00007 -0.00100 0.00242 0.00142 3.12275 D26 3.11531 0.00009 -0.00002 0.00276 0.00273 3.11804 D27 -0.00320 0.00003 0.00169 -0.00011 0.00158 -0.00162 D28 -0.04363 0.00000 -0.00287 0.00632 0.00345 -0.04017 D29 3.12105 -0.00006 -0.00116 0.00346 0.00230 3.12335 Item Value Threshold Converged? Maximum Force 0.001201 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.070663 0.001800 NO RMS Displacement 0.020940 0.001200 NO Predicted change in Energy=-3.037550D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429659 0.691499 0.078050 2 6 0 1.099414 0.691358 -0.078141 3 6 0 1.855800 1.762815 0.676301 4 6 0 1.353932 2.694042 1.457159 5 6 0 -0.683956 2.692645 -1.459283 6 6 0 -1.185940 1.762251 -0.677498 7 1 0 -0.804992 -0.271650 -0.261779 8 1 0 1.474675 -0.271463 0.262693 9 1 0 2.924361 1.712920 0.548203 10 1 0 1.989333 3.396157 1.963003 11 1 0 -1.319315 3.393824 -1.966477 12 1 0 -2.254518 1.712502 -0.549476 13 1 0 0.370000 2.808805 -1.617852 14 1 0 0.299973 2.810727 1.615316 15 1 0 -0.686877 0.751549 1.132751 16 1 0 1.356622 0.750282 -1.132909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537030 0.000000 3 C 2.594021 1.513050 0.000000 4 C 3.015513 2.536271 1.314837 0.000000 5 C 2.536266 3.015479 3.446109 3.557896 0.000000 6 C 1.513051 2.594010 3.329408 3.446150 1.314842 7 H 1.088125 2.141932 3.478341 4.051053 3.199330 8 H 2.141934 1.088123 2.110595 3.199305 4.051028 9 H 3.537485 2.183192 1.077368 2.062777 4.243798 10 H 4.088979 3.503450 2.083565 1.073582 4.399255 11 H 3.503446 4.088935 4.441376 4.399685 1.073582 12 H 2.183196 3.537479 4.289496 4.243927 2.062788 13 H 2.828166 2.717782 2.926574 3.230633 1.072128 14 H 2.717844 2.828185 2.097729 1.072128 3.230359 15 H 1.087272 2.158869 2.774205 2.836093 3.238287 16 H 2.158860 1.087274 2.132520 3.238312 2.836063 6 7 8 9 10 6 C 0.000000 7 H 2.110615 0.000000 8 H 3.478337 2.339221 0.000000 9 H 4.289447 4.301473 2.474042 0.000000 10 H 4.441200 5.119641 4.075214 2.389398 0.000000 11 H 2.083575 4.075074 5.119562 5.211319 5.136922 12 H 1.077369 2.474016 4.301468 5.293930 5.211288 13 H 2.097735 3.564933 3.774230 3.523851 3.973631 14 H 2.926472 3.774319 3.565026 3.038309 1.821415 15 H 2.132507 1.733667 2.544772 3.782456 3.852969 16 H 2.774185 2.544757 1.733668 2.492111 4.121365 11 12 13 14 15 11 H 0.000000 12 H 2.389423 0.000000 13 H 1.821420 3.038322 0.000000 14 H 3.973832 3.523897 3.233927 0.000000 15 H 4.121506 2.492151 3.593760 2.333872 0.000000 16 H 3.852763 3.782406 2.333690 3.593700 3.051082 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 -0.570839 1.016435 -0.514552 2 6 0 0.570809 1.016418 0.514575 3 6 0 1.627068 -0.054659 0.351998 4 6 0 1.683534 -0.985432 -0.574970 5 6 0 -1.683436 -0.985546 0.574873 6 6 0 -1.627052 -0.054697 -0.352032 7 1 0 -1.074700 1.979414 -0.461545 8 1 0 1.074652 1.979409 0.461626 9 1 0 2.413681 -0.004885 1.086495 10 1 0 2.495233 -1.687299 -0.608220 11 1 0 -2.495496 -1.686974 0.608575 12 1 0 -2.413751 -0.004828 -1.086430 13 1 0 -0.926559 -1.101843 1.325254 14 1 0 0.926478 -1.101981 -1.325130 15 1 0 -0.155467 0.956978 -1.517593 16 1 0 0.155423 0.956900 1.517609 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3147384 2.5683167 2.1607637 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 223.6245566099 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) = -231.687670543 A.U. after 10 cycles Convg = 0.5104D-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 -0.000825264 -0.000994898 0.001328412 2 6 0.000826809 -0.001007478 -0.001312541 3 6 0.001327618 -0.000336668 -0.000565305 4 6 -0.000795155 0.000930279 0.000538153 5 6 0.000785463 0.000859620 -0.000618823 6 6 -0.001324615 -0.000328574 0.000565203 7 1 0.000316187 0.000162368 -0.000333156 8 1 -0.000318778 0.000158052 0.000329876 9 1 -0.000041859 0.000068858 0.000178482 10 1 -0.000024666 -0.000033961 0.000036621 11 1 0.000027346 -0.000005529 0.000000261 12 1 0.000042936 0.000071482 -0.000176654 13 1 0.000017142 -0.000073001 0.000188123 14 1 -0.000016631 -0.000094969 -0.000161637 15 1 0.000424955 0.000310442 -0.000371518 16 1 -0.000421487 0.000313977 0.000374502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001328412 RMS 0.000581335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001132178 RMS 0.000387592 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 7 8 9 10 11 12 DE= -5.45D-05 DEPred=-3.04D-05 R= 1.79D+00 SS= 1.41D+00 RLast= 1.21D-01 DXNew= 1.7298D+00 3.6266D-01 Trust test= 1.79D+00 RLast= 1.21D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00185 0.00999 0.02151 0.02156 0.02158 Eigenvalues --- 0.02160 0.02287 0.02862 0.05014 0.05189 Eigenvalues --- 0.05454 0.06525 0.07040 0.10632 0.11183 Eigenvalues --- 0.13551 0.15387 0.15837 0.15998 0.16000 Eigenvalues --- 0.16000 0.16039 0.16649 0.22000 0.22001 Eigenvalues --- 0.24615 0.32393 0.33722 0.34131 0.36996 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37260 Eigenvalues --- 0.37519 0.38027 0.43496 0.46411 0.46484 Eigenvalues --- 0.46501 0.71371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.76764773D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.33880 -1.20049 -1.38110 1.12487 0.11792 Iteration 1 RMS(Cart)= 0.02399649 RMS(Int)= 0.00023873 Iteration 2 RMS(Cart)= 0.00032881 RMS(Int)= 0.00000526 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000526 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90457 0.00059 0.00397 -0.00001 0.00396 2.90853 R2 2.85925 0.00062 0.00328 -0.00047 0.00282 2.86207 R3 2.05626 -0.00015 0.00050 -0.00117 -0.00067 2.05559 R4 2.05465 -0.00044 -0.00118 0.00007 -0.00111 2.05354 R5 2.85925 0.00062 0.00329 -0.00048 0.00281 2.86206 R6 2.05626 -0.00015 0.00049 -0.00115 -0.00066 2.05560 R7 2.05465 -0.00045 -0.00118 0.00006 -0.00112 2.05353 R8 2.48468 0.00113 0.00115 0.00041 0.00155 2.48624 R9 2.03593 -0.00007 -0.00047 0.00009 -0.00038 2.03555 R10 2.02878 -0.00002 -0.00009 0.00007 -0.00002 2.02876 R11 2.02603 -0.00002 -0.00035 0.00014 -0.00022 2.02581 R12 2.48469 0.00113 0.00115 0.00040 0.00154 2.48623 R13 2.02878 -0.00002 -0.00009 0.00007 -0.00002 2.02876 R14 2.02603 -0.00002 -0.00035 0.00014 -0.00022 2.02581 R15 2.03593 -0.00007 -0.00047 0.00009 -0.00038 2.03555 A1 2.03373 -0.00064 -0.00002 -0.00175 -0.00177 2.03196 A2 1.88739 -0.00011 -0.00195 -0.00031 -0.00226 1.88513 A3 1.91126 0.00011 -0.00289 0.00149 -0.00140 1.90986 A4 1.87343 0.00040 -0.00140 0.00087 -0.00053 1.87290 A5 1.90399 0.00012 0.00281 -0.00113 0.00169 1.90568 A6 1.84443 0.00020 0.00385 0.00109 0.00494 1.84938 A7 2.03374 -0.00065 -0.00001 -0.00181 -0.00182 2.03193 A8 1.88740 -0.00011 -0.00194 -0.00034 -0.00228 1.88512 A9 1.91125 0.00012 -0.00291 0.00156 -0.00135 1.90990 A10 1.87340 0.00040 -0.00145 0.00102 -0.00042 1.87298 A11 1.90401 0.00012 0.00285 -0.00124 0.00161 1.90562 A12 1.84444 0.00020 0.00385 0.00108 0.00493 1.84937 A13 2.22289 -0.00106 -0.00350 -0.00098 -0.00448 2.21841 A14 1.98640 0.00069 0.00306 0.00003 0.00310 1.98950 A15 2.07372 0.00037 0.00042 0.00096 0.00138 2.07510 A16 2.11426 0.00015 0.00122 -0.00042 0.00082 2.11508 A17 2.14113 -0.00025 -0.00173 -0.00013 -0.00185 2.13929 A18 2.02766 0.00010 0.00043 0.00061 0.00106 2.02872 A19 2.11427 0.00014 0.00123 -0.00047 0.00078 2.11505 A20 2.14114 -0.00025 -0.00173 -0.00015 -0.00186 2.13927 A21 2.02767 0.00010 0.00044 0.00058 0.00103 2.02870 A22 2.22287 -0.00105 -0.00351 -0.00093 -0.00444 2.21844 A23 1.98640 0.00069 0.00306 0.00003 0.00309 1.98949 A24 2.07373 0.00037 0.00043 0.00092 0.00135 2.07508 D1 1.31610 -0.00029 0.00422 0.00389 0.00811 1.32421 D2 -2.85644 -0.00029 0.00083 0.00374 0.00456 -2.85188 D3 -0.85468 -0.00005 0.00281 0.00565 0.00846 -0.84622 D4 -2.85642 -0.00029 0.00087 0.00360 0.00447 -2.85195 D5 -0.74577 -0.00030 -0.00252 0.00345 0.00093 -0.74484 D6 1.25599 -0.00005 -0.00053 0.00536 0.00483 1.26081 D7 -0.85466 -0.00005 0.00286 0.00551 0.00837 -0.84630 D8 1.25599 -0.00005 -0.00053 0.00535 0.00482 1.26081 D9 -3.02544 0.00019 0.00145 0.00726 0.00872 -3.01672 D10 0.00511 -0.00017 -0.02965 -0.00398 -0.03363 -0.02852 D11 3.12571 -0.00012 -0.03021 -0.00295 -0.03316 3.09255 D12 -2.11295 0.00010 -0.02601 -0.00308 -0.02910 -2.14205 D13 1.00764 0.00015 -0.02658 -0.00206 -0.02863 0.97901 D14 2.17958 -0.00040 -0.03120 -0.00425 -0.03545 2.14412 D15 -0.98302 -0.00036 -0.03176 -0.00322 -0.03498 -1.01800 D16 0.00514 -0.00017 -0.02966 -0.00358 -0.03325 -0.02810 D17 3.12585 -0.00013 -0.03003 -0.00331 -0.03334 3.09251 D18 -2.11291 0.00011 -0.02601 -0.00273 -0.02874 -2.14166 D19 1.00779 0.00015 -0.02638 -0.00246 -0.02884 0.97895 D20 2.17961 -0.00040 -0.03120 -0.00390 -0.03510 2.14451 D21 -0.98286 -0.00036 -0.03157 -0.00363 -0.03520 -1.01806 D22 3.11889 -0.00002 0.00041 -0.00259 -0.00218 3.11671 D23 -0.04065 -0.00004 -0.00198 0.00209 0.00011 -0.04054 D24 -0.00089 -0.00006 0.00076 -0.00286 -0.00210 -0.00299 D25 3.12275 -0.00008 -0.00162 0.00182 0.00020 3.12295 D26 3.11804 0.00003 -0.00087 0.00232 0.00144 3.11949 D27 -0.00162 -0.00003 -0.00032 0.00125 0.00094 -0.00068 D28 -0.04017 -0.00006 -0.00119 -0.00092 -0.00211 -0.04228 D29 3.12335 -0.00011 -0.00063 -0.00198 -0.00261 3.12073 Item Value Threshold Converged? Maximum Force 0.001132 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.097225 0.001800 NO RMS Displacement 0.024053 0.001200 NO Predicted change in Energy=-2.260915D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430294 0.686248 0.082037 2 6 0 1.100059 0.686010 -0.082079 3 6 0 1.859104 1.756382 0.674211 4 6 0 1.351079 2.703914 1.432533 5 6 0 -0.681151 2.701781 -1.435792 6 6 0 -1.189249 1.755362 -0.676130 7 1 0 -0.804898 -0.277573 -0.255554 8 1 0 1.474523 -0.277294 0.257150 9 1 0 2.929208 1.690921 0.569885 10 1 0 1.982957 3.403896 1.945674 11 1 0 -1.312916 3.402431 -1.948156 12 1 0 -2.259355 1.690210 -0.571639 13 1 0 0.374840 2.832296 -1.566403 14 1 0 0.295140 2.833537 1.564461 15 1 0 -0.680606 0.751100 1.137511 16 1 0 1.350414 0.749043 -1.137650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539128 0.000000 3 C 2.595612 1.514536 0.000000 4 C 3.011330 2.535547 1.315659 0.000000 5 C 2.535569 3.011408 3.434937 3.515289 0.000000 6 C 1.514541 2.595639 3.334048 3.435037 1.315659 7 H 1.087771 2.141832 3.478267 4.048103 3.206996 8 H 2.141823 1.087775 2.111321 3.206925 4.048193 9 H 3.540285 2.186479 1.077169 2.064173 4.251973 10 H 4.084426 3.504026 2.084769 1.073572 4.361737 11 H 3.504049 4.084561 4.432607 4.360488 1.073571 12 H 2.186481 3.540303 4.303281 4.252004 2.064162 13 H 2.823317 2.708450 2.894993 3.156445 1.072013 14 H 2.708263 2.823272 2.097329 1.072014 3.157852 15 H 1.086687 2.159261 2.770445 2.833420 3.229094 16 H 2.159282 1.086683 2.134558 3.229143 2.833607 6 7 8 9 10 6 C 0.000000 7 H 2.111263 0.000000 8 H 3.478273 2.336370 0.000000 9 H 4.303301 4.301147 2.467343 0.000000 10 H 4.433329 5.115735 4.081761 2.392169 0.000000 11 H 2.084750 4.082330 5.116011 5.221630 5.101441 12 H 1.077168 2.467291 4.301141 5.312652 5.222145 13 H 2.097319 3.575107 3.768845 3.520122 3.904798 14 H 2.895880 3.768493 3.574532 3.038596 1.821910 15 H 2.134609 1.736158 2.545037 3.773092 3.845130 16 H 2.770481 2.545074 1.736155 2.509064 4.117674 11 12 13 14 15 11 H 0.000000 12 H 2.392123 0.000000 13 H 1.821897 3.038569 0.000000 14 H 3.904865 3.520734 3.131879 0.000000 15 H 4.117125 2.509098 3.571624 2.338998 0.000000 16 H 3.845870 3.773142 2.339982 3.572131 3.049821 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 -0.573875 1.021168 -0.512733 2 6 0 0.573893 1.021216 0.512715 3 6 0 1.631919 -0.048633 0.340026 4 6 0 1.661566 -0.995586 -0.572860 5 6 0 -1.661711 -0.995468 0.573040 6 6 0 -1.632084 -0.048470 -0.339799 7 1 0 -1.075419 1.984756 -0.456205 8 1 0 1.075523 1.984752 0.455975 9 1 0 2.440556 0.016703 1.048637 10 1 0 2.474381 -1.695218 -0.621887 11 1 0 -2.473432 -1.696467 0.620628 12 1 0 -2.440677 0.016807 -1.048464 13 1 0 -0.879787 -1.126127 1.294659 14 1 0 0.880555 -1.125065 -1.295681 15 1 0 -0.161957 0.957102 -1.516280 16 1 0 0.162003 0.957397 1.516286 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2982343 2.5947544 2.1653045 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 223.7697019350 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) = -231.687715275 A.U. after 10 cycles Convg = 0.4478D-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 -0.000163351 -0.000267941 0.000129137 2 6 0.000156248 -0.000235788 -0.000178064 3 6 0.000116004 -0.000056943 -0.000082264 4 6 -0.000106964 0.000109968 0.000278839 5 6 0.000122087 0.000328401 0.000007653 6 6 -0.000113163 -0.000065980 0.000073301 7 1 0.000090980 0.000039492 -0.000042008 8 1 -0.000080768 0.000053192 0.000052216 9 1 -0.000013891 0.000021538 0.000017051 10 1 0.000013792 0.000043144 -0.000084119 11 1 -0.000019555 -0.000048407 -0.000036969 12 1 0.000012246 0.000009126 -0.000029014 13 1 -0.000036871 -0.000080185 -0.000045192 14 1 0.000036113 -0.000002135 -0.000051257 15 1 0.000086173 0.000080209 -0.000092367 16 1 -0.000099078 0.000072309 0.000083058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328401 RMS 0.000111242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000213455 RMS 0.000059822 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 8 9 10 11 12 13 DE= -4.47D-05 DEPred=-2.26D-05 R= 1.98D+00 SS= 1.41D+00 RLast= 1.15D-01 DXNew= 1.7298D+00 3.4607D-01 Trust test= 1.98D+00 RLast= 1.15D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00211 0.00973 0.02151 0.02156 0.02158 Eigenvalues --- 0.02200 0.02292 0.02913 0.05032 0.05188 Eigenvalues --- 0.05539 0.06400 0.06537 0.10605 0.10722 Eigenvalues --- 0.13538 0.15600 0.15855 0.15998 0.16000 Eigenvalues --- 0.16000 0.16032 0.16436 0.22001 0.22010 Eigenvalues --- 0.22368 0.28577 0.33722 0.34008 0.36979 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37258 Eigenvalues --- 0.37417 0.38052 0.43598 0.46411 0.46497 Eigenvalues --- 0.46545 0.61477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.21470058D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85947 0.46822 -0.38520 -0.18044 0.23795 Iteration 1 RMS(Cart)= 0.00135279 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90853 0.00002 0.00037 0.00001 0.00039 2.90892 R2 2.86207 0.00013 0.00045 0.00005 0.00050 2.86257 R3 2.05559 -0.00005 0.00008 -0.00025 -0.00017 2.05542 R4 2.05354 -0.00010 -0.00024 -0.00004 -0.00029 2.05325 R5 2.86206 0.00014 0.00045 0.00007 0.00052 2.86258 R6 2.05560 -0.00006 0.00008 -0.00026 -0.00018 2.05541 R7 2.05353 -0.00010 -0.00024 -0.00003 -0.00027 2.05326 R8 2.48624 0.00021 0.00000 0.00038 0.00038 2.48661 R9 2.03555 -0.00002 -0.00006 -0.00002 -0.00008 2.03548 R10 2.02876 0.00000 -0.00005 0.00004 0.00000 2.02875 R11 2.02581 -0.00004 -0.00008 -0.00005 -0.00012 2.02569 R12 2.48623 0.00021 0.00000 0.00037 0.00038 2.48661 R13 2.02876 0.00000 -0.00005 0.00005 0.00000 2.02875 R14 2.02581 -0.00004 -0.00008 -0.00004 -0.00012 2.02569 R15 2.03555 -0.00002 -0.00006 -0.00001 -0.00007 2.03548 A1 2.03196 -0.00002 0.00032 -0.00047 -0.00015 2.03180 A2 1.88513 -0.00005 -0.00036 -0.00007 -0.00044 1.88470 A3 1.90986 -0.00003 -0.00058 0.00016 -0.00042 1.90944 A4 1.87290 0.00006 -0.00013 0.00048 0.00036 1.87326 A5 1.90568 -0.00001 0.00023 -0.00040 -0.00018 1.90550 A6 1.84938 0.00006 0.00056 0.00040 0.00096 1.85034 A7 2.03193 0.00000 0.00033 -0.00042 -0.00009 2.03184 A8 1.88512 -0.00004 -0.00036 -0.00005 -0.00041 1.88471 A9 1.90990 -0.00005 -0.00059 0.00010 -0.00049 1.90940 A10 1.87298 0.00003 -0.00015 0.00036 0.00020 1.87319 A11 1.90562 0.00000 0.00025 -0.00032 -0.00007 1.90555 A12 1.84937 0.00006 0.00056 0.00042 0.00098 1.85035 A13 2.21841 0.00003 -0.00035 0.00034 0.00000 2.21840 A14 1.98950 0.00001 0.00048 -0.00030 0.00018 1.98968 A15 2.07510 -0.00004 -0.00012 -0.00004 -0.00016 2.07494 A16 2.11508 -0.00002 0.00010 -0.00019 -0.00009 2.11499 A17 2.13929 -0.00002 -0.00015 -0.00003 -0.00018 2.13911 A18 2.02872 0.00003 0.00005 0.00016 0.00021 2.02893 A19 2.11505 -0.00001 0.00011 -0.00014 -0.00003 2.11501 A20 2.13927 -0.00002 -0.00015 -0.00001 -0.00016 2.13912 A21 2.02870 0.00004 0.00005 0.00020 0.00025 2.02896 A22 2.21844 0.00001 -0.00036 0.00029 -0.00007 2.21837 A23 1.98949 0.00002 0.00048 -0.00029 0.00019 1.98968 A24 2.07508 -0.00003 -0.00012 -0.00001 -0.00013 2.07496 D1 1.32421 -0.00006 -0.00203 0.00054 -0.00149 1.32271 D2 -2.85188 -0.00004 -0.00228 0.00068 -0.00160 -2.85347 D3 -0.84622 -0.00002 -0.00212 0.00120 -0.00092 -0.84714 D4 -2.85195 -0.00003 -0.00226 0.00079 -0.00146 -2.85341 D5 -0.74484 -0.00002 -0.00251 0.00094 -0.00157 -0.74641 D6 1.26081 0.00001 -0.00235 0.00146 -0.00089 1.25992 D7 -0.84630 0.00000 -0.00209 0.00131 -0.00078 -0.84707 D8 1.26081 0.00001 -0.00234 0.00146 -0.00089 1.25992 D9 -3.01672 0.00004 -0.00218 0.00198 -0.00020 -3.01693 D10 -0.02852 0.00001 0.00055 -0.00040 0.00015 -0.02836 D11 3.09255 0.00001 0.00051 -0.00052 -0.00001 3.09254 D12 -2.14205 0.00004 0.00091 -0.00036 0.00055 -2.14151 D13 0.97901 0.00004 0.00086 -0.00048 0.00038 0.97939 D14 2.14412 -0.00005 0.00020 -0.00088 -0.00068 2.14344 D15 -1.01800 -0.00005 0.00016 -0.00100 -0.00085 -1.01884 D16 -0.02810 0.00000 0.00047 -0.00080 -0.00033 -0.02843 D17 3.09251 0.00002 0.00057 -0.00020 0.00037 3.09288 D18 -2.14166 0.00002 0.00084 -0.00074 0.00010 -2.14156 D19 0.97895 0.00005 0.00093 -0.00013 0.00080 0.97975 D20 2.14451 -0.00006 0.00013 -0.00125 -0.00112 2.14339 D21 -1.01806 -0.00004 0.00023 -0.00065 -0.00042 -1.01848 D22 3.11671 0.00009 0.00011 0.00316 0.00327 3.11998 D23 -0.04054 -0.00002 0.00029 -0.00128 -0.00099 -0.04153 D24 -0.00299 0.00007 0.00000 0.00253 0.00254 -0.00046 D25 3.12295 -0.00004 0.00019 -0.00191 -0.00172 3.12122 D26 3.11949 -0.00005 -0.00077 -0.00129 -0.00206 3.11742 D27 -0.00068 -0.00005 -0.00074 -0.00116 -0.00189 -0.00258 D28 -0.04228 0.00007 0.00082 0.00167 0.00249 -0.03979 D29 3.12073 0.00007 0.00086 0.00180 0.00266 3.12339 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.004984 0.001800 NO RMS Displacement 0.001353 0.001200 NO Predicted change in Energy=-1.177162D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430423 0.685302 0.081888 2 6 0 1.100163 0.685199 -0.081984 3 6 0 1.858985 1.756048 0.674406 4 6 0 1.350517 2.703989 1.432268 5 6 0 -0.680518 2.703003 -1.433813 6 6 0 -1.189127 1.755693 -0.675260 7 1 0 -0.804539 -0.278133 -0.257047 8 1 0 1.474238 -0.277995 0.257672 9 1 0 2.929089 1.691130 0.570160 10 1 0 1.982106 3.405960 1.943037 11 1 0 -1.312070 3.403275 -1.946955 12 1 0 -2.259255 1.690749 -0.571271 13 1 0 0.375456 2.831828 -1.565718 14 1 0 0.294527 2.834034 1.562833 15 1 0 -0.680440 0.749544 1.137314 16 1 0 1.350142 0.748636 -1.137470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539333 0.000000 3 C 2.595951 1.514812 0.000000 4 C 3.011706 2.535971 1.315860 0.000000 5 C 2.535945 3.011610 3.433713 3.512766 0.000000 6 C 1.514808 2.595916 3.333554 3.433764 1.315858 7 H 1.087679 2.141621 3.478484 4.048593 3.207387 8 H 2.141629 1.087677 2.111641 3.207369 4.048511 9 H 3.540681 2.186815 1.077127 2.064219 4.250771 10 H 4.084869 3.504436 2.084896 1.073570 4.357388 11 H 3.504409 4.084718 4.431758 4.358615 1.073571 12 H 2.186816 3.540652 4.303007 4.251032 2.064230 13 H 2.823406 2.708262 2.894187 3.155155 1.071949 14 H 2.708468 2.823466 2.097352 1.071949 3.154008 15 H 1.086535 2.159022 2.770562 2.834015 3.229039 16 H 2.158995 1.086538 2.134641 3.229080 2.833893 6 7 8 9 10 6 C 0.000000 7 H 2.111696 0.000000 8 H 3.478471 2.336185 0.000000 9 H 4.302899 4.301423 2.468136 0.000000 10 H 4.431205 5.116473 4.082880 2.392114 0.000000 11 H 2.084910 4.082419 5.116214 5.220606 5.097415 12 H 1.077128 2.468083 4.301403 5.312417 5.220425 13 H 2.097356 3.574474 3.768696 3.519120 3.901578 14 H 2.893632 3.769017 3.574897 3.038510 1.821971 15 H 2.134601 1.736595 2.544061 3.773188 3.846412 16 H 2.770503 2.544022 1.736603 2.509455 4.117070 11 12 13 14 15 11 H 0.000000 12 H 2.392156 0.000000 13 H 1.821987 3.038534 0.000000 14 H 3.901769 3.518991 3.129597 0.000000 15 H 4.117519 2.509538 3.571723 2.340240 0.000000 16 H 3.845744 3.773050 2.339466 3.571392 3.049247 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 -0.574296 1.022040 -0.512437 2 6 0 0.574224 1.022000 0.512477 3 6 0 1.631891 -0.048529 0.339377 4 6 0 1.660388 -0.996095 -0.573199 5 6 0 -1.660139 -0.996356 0.572937 6 6 0 -1.631801 -0.048671 -0.339517 7 1 0 -1.076053 1.985333 -0.454537 8 1 0 1.075914 1.985336 0.454747 9 1 0 2.440875 0.016293 1.047577 10 1 0 2.471458 -1.697855 -0.620646 11 1 0 -2.472230 -1.696841 0.621768 12 1 0 -2.440985 0.016368 -1.047469 13 1 0 -0.878707 -1.125289 1.295305 14 1 0 0.878224 -1.126033 -1.294593 15 1 0 -0.162588 0.958301 -1.515927 16 1 0 0.162482 0.958060 1.515943 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2942645 2.5968035 2.1656703 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 223.7673368879 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) = -231.687715889 A.U. after 8 cycles Convg = 0.4344D-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 -0.000013631 -0.000021889 0.000022903 2 6 0.000019851 -0.000051724 0.000022088 3 6 -0.000053981 0.000040837 0.000034121 4 6 0.000009162 0.000078258 -0.000153087 5 6 -0.000023277 -0.000127177 -0.000121854 6 6 0.000050688 0.000046914 -0.000022281 7 1 0.000001238 0.000020801 -0.000008245 8 1 -0.000009791 0.000009189 -0.000001915 9 1 0.000010741 -0.000005714 0.000002168 10 1 0.000012993 -0.000055658 0.000049006 11 1 -0.000007103 0.000029497 0.000063349 12 1 -0.000008851 0.000008645 0.000012488 13 1 -0.000001312 0.000035091 0.000051736 14 1 0.000001808 -0.000041062 0.000041669 15 1 0.000009928 0.000013489 -0.000007935 16 1 0.000001536 0.000020503 0.000015789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153087 RMS 0.000044969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000069610 RMS 0.000023885 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 8 9 10 11 12 13 14 DE= -6.15D-07 DEPred=-1.18D-06 R= 5.22D-01 SS= 1.41D+00 RLast= 7.94D-03 DXNew= 1.7298D+00 2.3820D-02 Trust test= 5.22D-01 RLast= 7.94D-03 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00191 0.00968 0.02151 0.02156 0.02158 Eigenvalues --- 0.02247 0.02856 0.04410 0.05029 0.05190 Eigenvalues --- 0.05524 0.05700 0.06539 0.10481 0.10601 Eigenvalues --- 0.13590 0.15228 0.15870 0.15999 0.16000 Eigenvalues --- 0.16001 0.16040 0.16490 0.22005 0.22055 Eigenvalues --- 0.22336 0.27837 0.33722 0.34014 0.36954 Eigenvalues --- 0.37207 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37272 0.37940 0.43787 0.46412 0.46496 Eigenvalues --- 0.46552 0.58720 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.40556662D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.60120 0.41396 -0.00631 -0.04088 0.03202 Iteration 1 RMS(Cart)= 0.00049026 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90892 -0.00001 -0.00002 0.00001 -0.00001 2.90891 R2 2.86257 0.00000 -0.00006 0.00010 0.00004 2.86261 R3 2.05542 -0.00002 0.00003 -0.00006 -0.00004 2.05538 R4 2.05325 -0.00001 0.00002 -0.00007 -0.00005 2.05321 R5 2.86258 -0.00001 -0.00007 0.00010 0.00003 2.86261 R6 2.05541 -0.00001 0.00003 -0.00006 -0.00003 2.05538 R7 2.05326 -0.00001 0.00002 -0.00007 -0.00005 2.05321 R8 2.48661 -0.00006 -0.00011 0.00007 -0.00004 2.48657 R9 2.03548 0.00001 0.00001 0.00000 0.00001 2.03549 R10 2.02875 -0.00001 -0.00001 0.00000 -0.00001 2.02874 R11 2.02569 0.00000 0.00003 -0.00005 -0.00002 2.02567 R12 2.48661 -0.00005 -0.00011 0.00007 -0.00003 2.48658 R13 2.02875 -0.00001 -0.00001 0.00000 -0.00001 2.02874 R14 2.02569 0.00000 0.00003 -0.00005 -0.00002 2.02567 R15 2.03548 0.00001 0.00001 0.00000 0.00001 2.03549 A1 2.03180 0.00001 0.00002 -0.00001 0.00001 2.03181 A2 1.88470 0.00001 0.00001 0.00001 0.00002 1.88471 A3 1.90944 -0.00001 0.00008 -0.00019 -0.00011 1.90933 A4 1.87326 -0.00001 -0.00013 0.00014 0.00001 1.87327 A5 1.90550 0.00000 0.00009 -0.00015 -0.00006 1.90544 A6 1.85034 0.00001 -0.00010 0.00025 0.00015 1.85049 A7 2.03184 -0.00001 -0.00001 -0.00002 -0.00003 2.03181 A8 1.88471 0.00000 0.00000 0.00001 0.00000 1.88471 A9 1.90940 0.00001 0.00011 -0.00018 -0.00007 1.90934 A10 1.87319 0.00001 -0.00007 0.00015 0.00009 1.87327 A11 1.90555 -0.00001 0.00005 -0.00016 -0.00011 1.90544 A12 1.85035 0.00000 -0.00010 0.00025 0.00014 1.85049 A13 2.21840 0.00002 -0.00022 0.00032 0.00010 2.21850 A14 1.98968 -0.00001 0.00012 -0.00016 -0.00004 1.98963 A15 2.07494 -0.00001 0.00009 -0.00016 -0.00006 2.07487 A16 2.11499 -0.00002 0.00005 -0.00012 -0.00007 2.11492 A17 2.13911 0.00000 0.00001 0.00002 0.00002 2.13913 A18 2.02893 0.00002 -0.00003 0.00012 0.00008 2.02902 A19 2.11501 -0.00002 0.00003 -0.00013 -0.00010 2.11491 A20 2.13912 0.00001 0.00000 0.00001 0.00001 2.13913 A21 2.02896 0.00001 -0.00005 0.00011 0.00006 2.02901 A22 2.21837 0.00004 -0.00020 0.00034 0.00014 2.21851 A23 1.98968 -0.00002 0.00012 -0.00017 -0.00005 1.98963 A24 2.07496 -0.00002 0.00008 -0.00016 -0.00008 2.07487 D1 1.32271 0.00000 -0.00029 -0.00010 -0.00038 1.32233 D2 -2.85347 0.00000 -0.00038 0.00009 -0.00029 -2.85376 D3 -0.84714 0.00001 -0.00044 0.00029 -0.00015 -0.84729 D4 -2.85341 -0.00001 -0.00044 0.00008 -0.00035 -2.85376 D5 -0.74641 0.00000 -0.00053 0.00027 -0.00026 -0.74667 D6 1.25992 0.00000 -0.00059 0.00047 -0.00012 1.25980 D7 -0.84707 0.00000 -0.00050 0.00028 -0.00022 -0.84729 D8 1.25992 0.00000 -0.00059 0.00047 -0.00012 1.25980 D9 -3.01693 0.00001 -0.00066 0.00067 0.00001 -3.01692 D10 -0.02836 0.00000 0.00073 -0.00025 0.00048 -0.02788 D11 3.09254 0.00001 0.00078 -0.00003 0.00075 3.09329 D12 -2.14151 0.00000 0.00081 -0.00036 0.00045 -2.14105 D13 0.97939 0.00001 0.00086 -0.00014 0.00072 0.98011 D14 2.14344 -0.00001 0.00094 -0.00065 0.00030 2.14374 D15 -1.01884 0.00000 0.00099 -0.00043 0.00057 -1.01828 D16 -0.02843 0.00001 0.00092 -0.00021 0.00071 -0.02772 D17 3.09288 0.00000 0.00062 -0.00010 0.00052 3.09340 D18 -2.14156 0.00001 0.00098 -0.00032 0.00067 -2.14089 D19 0.97975 0.00000 0.00068 -0.00021 0.00047 0.98023 D20 2.14339 0.00000 0.00111 -0.00061 0.00051 2.14390 D21 -1.01848 -0.00001 0.00081 -0.00050 0.00031 -1.01817 D22 3.11998 -0.00007 -0.00135 0.00008 -0.00127 3.11870 D23 -0.04153 0.00004 0.00046 0.00060 0.00106 -0.04047 D24 -0.00046 -0.00006 -0.00104 -0.00003 -0.00107 -0.00153 D25 3.12122 0.00006 0.00078 0.00049 0.00126 3.12249 D26 3.11742 0.00006 0.00080 0.00070 0.00150 3.11893 D27 -0.00258 0.00005 0.00075 0.00047 0.00122 -0.00135 D28 -0.03979 -0.00005 -0.00095 0.00008 -0.00086 -0.04065 D29 3.12339 -0.00006 -0.00100 -0.00015 -0.00114 3.12225 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001908 0.001800 NO RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-3.109092D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430421 0.685278 0.081805 2 6 0 1.100179 0.685101 -0.081876 3 6 0 1.858871 1.756337 0.674129 4 6 0 1.350442 2.704197 1.432081 5 6 0 -0.680487 2.702606 -1.434547 6 6 0 -1.189011 1.755639 -0.675541 7 1 0 -0.804539 -0.278162 -0.257050 8 1 0 1.474203 -0.277951 0.258186 9 1 0 2.928972 1.691668 0.569630 10 1 0 1.982138 3.405667 1.943394 11 1 0 -1.312112 3.403609 -1.946587 12 1 0 -2.259123 1.691139 -0.571046 13 1 0 0.375473 2.831704 -1.566211 14 1 0 0.294502 2.833362 1.563842 15 1 0 -0.680449 0.749796 1.137186 16 1 0 1.350215 0.748275 -1.137336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539328 0.000000 3 C 2.595934 1.514827 0.000000 4 C 3.011769 2.536030 1.315838 0.000000 5 C 2.536034 3.011780 3.433697 3.513151 0.000000 6 C 1.514828 2.595936 3.333346 3.433752 1.315839 7 H 1.087660 2.141615 3.478510 4.048651 3.207315 8 H 2.141615 1.087660 2.111707 3.207266 4.048673 9 H 3.540666 2.186806 1.077135 2.064169 4.250519 10 H 4.084908 3.504433 2.084831 1.073565 4.358251 11 H 3.504437 4.084922 4.431342 4.358184 1.073565 12 H 2.186806 3.540666 4.302625 4.250620 2.064169 13 H 2.823573 2.708571 2.894133 3.155405 1.071939 14 H 2.708545 2.823567 2.097337 1.071939 3.155636 15 H 1.086511 2.158919 2.770503 2.833931 3.229129 16 H 2.158920 1.086510 2.134555 3.229170 2.833989 6 7 8 9 10 6 C 0.000000 7 H 2.111706 0.000000 8 H 3.478512 2.336265 0.000000 9 H 4.302596 4.301481 2.468350 0.000000 10 H 4.431433 5.116456 4.082520 2.391969 0.000000 11 H 2.084830 4.082598 5.116489 5.220047 5.097454 12 H 1.077135 2.468310 4.301472 5.312012 5.220183 13 H 2.097336 3.574577 3.769030 3.518787 3.902324 14 H 2.894328 3.768968 3.574451 3.038479 1.822006 15 H 2.134557 1.736660 2.543900 3.773216 3.846166 16 H 2.770507 2.543902 1.736661 2.509223 4.117276 11 12 13 14 15 11 H 0.000000 12 H 2.391966 0.000000 13 H 1.822005 3.038477 0.000000 14 H 3.902500 3.519009 3.131101 0.000000 15 H 4.117205 2.509261 3.571788 2.339618 0.000000 16 H 3.846254 3.773195 2.339815 3.571902 3.049105 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 -0.574265 1.022070 -0.512447 2 6 0 0.574255 1.022075 0.512459 3 6 0 1.631694 -0.048740 0.339600 4 6 0 1.660458 -0.996118 -0.573131 5 6 0 -1.660440 -0.996161 0.573109 6 6 0 -1.631732 -0.048712 -0.339551 7 1 0 -1.076058 1.985324 -0.454564 8 1 0 1.076072 1.985315 0.454540 9 1 0 2.440438 0.015814 1.048110 10 1 0 2.471991 -1.697310 -0.620940 11 1 0 -2.471900 -1.697443 0.620824 12 1 0 -2.440527 0.015903 -1.047996 13 1 0 -0.878957 -1.125390 1.295354 14 1 0 0.879129 -1.125153 -1.295577 15 1 0 -0.162465 0.958202 -1.515865 16 1 0 0.162456 0.958252 1.515879 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2940299 2.5966659 2.1656653 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 223.7659879206 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) = -231.687716157 A.U. after 8 cycles Convg = 0.3404D-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 0.000002465 -0.000001418 -0.000007030 2 6 -0.000003020 0.000000771 0.000004087 3 6 -0.000026906 0.000016002 0.000008305 4 6 0.000009437 -0.000028872 -0.000000055 5 6 -0.000008722 -0.000010552 0.000026589 6 6 0.000028088 0.000016117 -0.000010215 7 1 -0.000003471 0.000006087 0.000002702 8 1 0.000004182 0.000006710 -0.000002336 9 1 0.000006895 -0.000000344 -0.000008099 10 1 0.000003171 -0.000004853 -0.000002447 11 1 -0.000003780 -0.000012185 -0.000007153 12 1 -0.000007156 -0.000002170 0.000006112 13 1 0.000005525 0.000000096 -0.000000518 14 1 -0.000005416 0.000008354 -0.000009378 15 1 -0.000012130 0.000003052 0.000002455 16 1 0.000010837 0.000003206 -0.000003019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028872 RMS 0.000010413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000029903 RMS 0.000007910 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 8 9 10 11 12 13 14 15 DE= -2.68D-07 DEPred=-3.11D-07 R= 8.61D-01 Trust test= 8.61D-01 RLast= 3.97D-03 DXMaxT set to 1.03D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00190 0.00988 0.02152 0.02156 0.02158 Eigenvalues --- 0.02343 0.03052 0.04957 0.05170 0.05260 Eigenvalues --- 0.05460 0.05721 0.06539 0.10601 0.10769 Eigenvalues --- 0.13600 0.15085 0.15808 0.15999 0.16000 Eigenvalues --- 0.16002 0.16022 0.16486 0.22005 0.22077 Eigenvalues --- 0.22255 0.28216 0.33722 0.34030 0.36926 Eigenvalues --- 0.37046 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37265 0.37964 0.44311 0.46414 0.46504 Eigenvalues --- 0.46824 0.59287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.89364044D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.77770 0.14488 0.08038 -0.01239 0.00944 Iteration 1 RMS(Cart)= 0.00015109 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90891 0.00000 -0.00003 0.00000 -0.00003 2.90888 R2 2.86261 -0.00002 -0.00004 -0.00001 -0.00005 2.86256 R3 2.05538 -0.00001 0.00002 -0.00003 -0.00001 2.05537 R4 2.05321 0.00001 0.00003 -0.00002 0.00001 2.05322 R5 2.86261 -0.00002 -0.00004 -0.00001 -0.00005 2.86256 R6 2.05538 -0.00001 0.00002 -0.00003 -0.00001 2.05537 R7 2.05321 0.00001 0.00003 -0.00002 0.00001 2.05322 R8 2.48657 -0.00003 -0.00001 -0.00004 -0.00005 2.48653 R9 2.03549 0.00001 0.00000 0.00002 0.00002 2.03551 R10 2.02874 0.00000 0.00000 -0.00001 -0.00001 2.02874 R11 2.02567 0.00001 0.00001 0.00000 0.00001 2.02568 R12 2.48658 -0.00003 -0.00001 -0.00004 -0.00005 2.48652 R13 2.02874 0.00000 0.00000 -0.00001 -0.00001 2.02874 R14 2.02567 0.00001 0.00001 0.00000 0.00001 2.02568 R15 2.03549 0.00001 0.00000 0.00002 0.00002 2.03551 A1 2.03181 -0.00001 0.00000 -0.00004 -0.00004 2.03177 A2 1.88471 0.00001 0.00002 0.00003 0.00005 1.88477 A3 1.90933 0.00001 0.00006 0.00001 0.00007 1.90940 A4 1.87327 0.00000 -0.00002 -0.00001 -0.00003 1.87325 A5 1.90544 0.00000 0.00002 -0.00005 -0.00003 1.90541 A6 1.85049 0.00000 -0.00010 0.00008 -0.00002 1.85047 A7 2.03181 -0.00001 0.00001 -0.00004 -0.00003 2.03177 A8 1.88471 0.00001 0.00002 0.00003 0.00005 1.88477 A9 1.90934 0.00001 0.00006 0.00000 0.00006 1.90940 A10 1.87327 0.00000 -0.00002 0.00000 -0.00003 1.87324 A11 1.90544 0.00000 0.00002 -0.00005 -0.00003 1.90541 A12 1.85049 0.00000 -0.00009 0.00008 -0.00002 1.85048 A13 2.21850 0.00000 -0.00003 0.00004 0.00001 2.21851 A14 1.98963 -0.00001 0.00000 -0.00003 -0.00003 1.98961 A15 2.07487 0.00000 0.00003 -0.00001 0.00002 2.07489 A16 2.11492 -0.00001 0.00002 -0.00006 -0.00004 2.11488 A17 2.13913 0.00000 0.00001 0.00001 0.00002 2.13915 A18 2.02902 0.00000 -0.00003 0.00005 0.00002 2.02903 A19 2.11491 -0.00001 0.00002 -0.00006 -0.00004 2.11488 A20 2.13913 0.00000 0.00001 0.00001 0.00002 2.13915 A21 2.02901 0.00000 -0.00003 0.00005 0.00002 2.02904 A22 2.21851 0.00000 -0.00003 0.00004 0.00001 2.21851 A23 1.98963 -0.00001 0.00000 -0.00003 -0.00003 1.98961 A24 2.07487 0.00000 0.00003 -0.00001 0.00002 2.07489 D1 1.32233 0.00000 0.00008 0.00004 0.00012 1.32245 D2 -2.85376 0.00000 0.00007 0.00003 0.00010 -2.85366 D3 -0.84729 0.00000 0.00000 0.00014 0.00014 -0.84715 D4 -2.85376 0.00000 0.00008 0.00002 0.00010 -2.85366 D5 -0.74667 0.00000 0.00007 0.00002 0.00008 -0.74659 D6 1.25980 0.00000 -0.00001 0.00013 0.00012 1.25992 D7 -0.84729 0.00000 0.00001 0.00013 0.00014 -0.84715 D8 1.25980 0.00000 -0.00001 0.00013 0.00012 1.25992 D9 -3.01692 0.00001 -0.00008 0.00024 0.00016 -3.01675 D10 -0.02788 0.00000 0.00010 -0.00002 0.00008 -0.02780 D11 3.09329 0.00000 0.00004 -0.00004 0.00000 3.09329 D12 -2.14105 0.00000 0.00009 -0.00003 0.00005 -2.14100 D13 0.98011 0.00000 0.00003 -0.00005 -0.00002 0.98009 D14 2.14374 0.00001 0.00020 -0.00009 0.00011 2.14385 D15 -1.01828 0.00000 0.00014 -0.00011 0.00003 -1.01825 D16 -0.02772 0.00000 0.00009 -0.00004 0.00004 -0.02767 D17 3.09340 0.00000 0.00006 -0.00005 0.00001 3.09341 D18 -2.14089 0.00000 0.00007 -0.00006 0.00002 -2.14088 D19 0.98023 0.00000 0.00005 -0.00007 -0.00002 0.98021 D20 2.14390 0.00000 0.00019 -0.00012 0.00007 2.14397 D21 -1.01817 0.00000 0.00016 -0.00013 0.00004 -1.01813 D22 3.11870 0.00000 -0.00001 -0.00009 -0.00011 3.11860 D23 -0.04047 -0.00001 -0.00018 -0.00013 -0.00032 -0.04079 D24 -0.00153 0.00000 0.00001 -0.00008 -0.00007 -0.00160 D25 3.12249 -0.00001 -0.00016 -0.00012 -0.00028 3.12220 D26 3.11893 -0.00001 -0.00020 -0.00011 -0.00031 3.11862 D27 -0.00135 -0.00001 -0.00014 -0.00009 -0.00022 -0.00158 D28 -0.04065 0.00000 -0.00004 -0.00007 -0.00011 -0.04077 D29 3.12225 0.00000 0.00002 -0.00005 -0.00003 3.12222 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000502 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-1.373116D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5393 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5148 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0865 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5148 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0877 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0865 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3158 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0771 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0736 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0719 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3158 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0736 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0719 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0771 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.4142 -DE/DX = 0.0 ! ! A2 A(2,1,7) 107.9861 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.3968 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.3305 -DE/DX = 0.0 ! ! A5 A(6,1,15) 109.1737 -DE/DX = 0.0 ! ! A6 A(7,1,15) 106.0255 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4141 -DE/DX = 0.0 ! ! A8 A(1,2,8) 107.9861 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.3969 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.3306 -DE/DX = 0.0 ! ! A11 A(3,2,16) 109.1737 -DE/DX = 0.0 ! ! A12 A(8,2,16) 106.0255 -DE/DX = 0.0 ! ! A13 A(2,3,4) 127.1109 -DE/DX = 0.0 ! ! A14 A(2,3,9) 113.9976 -DE/DX = 0.0 ! ! A15 A(4,3,9) 118.8815 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.1758 -DE/DX = 0.0 ! ! A17 A(3,4,14) 122.563 -DE/DX = 0.0 ! ! A18 A(10,4,14) 116.254 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.1757 -DE/DX = 0.0 ! ! A20 A(6,5,13) 122.5629 -DE/DX = 0.0 ! ! A21 A(11,5,13) 116.2539 -DE/DX = 0.0 ! ! A22 A(1,6,5) 127.1111 -DE/DX = 0.0 ! ! A23 A(1,6,12) 113.9976 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.8814 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 75.764 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -163.5086 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -48.5462 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -163.5086 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -42.7812 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 72.1812 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -48.5463 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) 72.1811 -DE/DX = 0.0 ! ! D9 D(15,1,2,16) -172.8565 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -1.5973 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 177.2325 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -122.6734 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 56.1564 -DE/DX = 0.0 ! ! D14 D(15,1,6,5) 122.8271 -DE/DX = 0.0 ! ! D15 D(15,1,6,12) -58.3431 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -1.588 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 177.2388 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -122.6641 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 56.1628 -DE/DX = 0.0 ! ! D20 D(16,2,3,4) 122.8363 -DE/DX = 0.0 ! ! D21 D(16,2,3,9) -58.3368 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 178.6886 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) -2.3187 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.0875 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) 178.9052 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) 178.7014 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) -0.0776 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) -2.3292 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) 178.8917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430421 0.685278 0.081805 2 6 0 1.100179 0.685101 -0.081876 3 6 0 1.858871 1.756337 0.674129 4 6 0 1.350442 2.704197 1.432081 5 6 0 -0.680487 2.702606 -1.434547 6 6 0 -1.189011 1.755639 -0.675541 7 1 0 -0.804539 -0.278162 -0.257050 8 1 0 1.474203 -0.277951 0.258186 9 1 0 2.928972 1.691668 0.569630 10 1 0 1.982138 3.405667 1.943394 11 1 0 -1.312112 3.403609 -1.946587 12 1 0 -2.259123 1.691139 -0.571046 13 1 0 0.375473 2.831704 -1.566211 14 1 0 0.294502 2.833362 1.563842 15 1 0 -0.680449 0.749796 1.137186 16 1 0 1.350215 0.748275 -1.137336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539328 0.000000 3 C 2.595934 1.514827 0.000000 4 C 3.011769 2.536030 1.315838 0.000000 5 C 2.536034 3.011780 3.433697 3.513151 0.000000 6 C 1.514828 2.595936 3.333346 3.433752 1.315839 7 H 1.087660 2.141615 3.478510 4.048651 3.207315 8 H 2.141615 1.087660 2.111707 3.207266 4.048673 9 H 3.540666 2.186806 1.077135 2.064169 4.250519 10 H 4.084908 3.504433 2.084831 1.073565 4.358251 11 H 3.504437 4.084922 4.431342 4.358184 1.073565 12 H 2.186806 3.540666 4.302625 4.250620 2.064169 13 H 2.823573 2.708571 2.894133 3.155405 1.071939 14 H 2.708545 2.823567 2.097337 1.071939 3.155636 15 H 1.086511 2.158919 2.770503 2.833931 3.229129 16 H 2.158920 1.086510 2.134555 3.229170 2.833989 6 7 8 9 10 6 C 0.000000 7 H 2.111706 0.000000 8 H 3.478512 2.336265 0.000000 9 H 4.302596 4.301481 2.468350 0.000000 10 H 4.431433 5.116456 4.082520 2.391969 0.000000 11 H 2.084830 4.082598 5.116489 5.220047 5.097454 12 H 1.077135 2.468310 4.301472 5.312012 5.220183 13 H 2.097336 3.574577 3.769030 3.518787 3.902324 14 H 2.894328 3.768968 3.574451 3.038479 1.822006 15 H 2.134557 1.736660 2.543900 3.773216 3.846166 16 H 2.770507 2.543902 1.736661 2.509223 4.117276 11 12 13 14 15 11 H 0.000000 12 H 2.391966 0.000000 13 H 1.822005 3.038477 0.000000 14 H 3.902500 3.519009 3.131101 0.000000 15 H 4.117205 2.509261 3.571788 2.339618 0.000000 16 H 3.846254 3.773195 2.339815 3.571902 3.049105 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 -0.574265 1.022070 -0.512447 2 6 0 0.574255 1.022075 0.512459 3 6 0 1.631694 -0.048740 0.339600 4 6 0 1.660458 -0.996118 -0.573131 5 6 0 -1.660440 -0.996161 0.573109 6 6 0 -1.631732 -0.048712 -0.339551 7 1 0 -1.076058 1.985324 -0.454564 8 1 0 1.076072 1.985315 0.454540 9 1 0 2.440438 0.015814 1.048110 10 1 0 2.471991 -1.697310 -0.620940 11 1 0 -2.471900 -1.697443 0.620824 12 1 0 -2.440527 0.015903 -1.047996 13 1 0 -0.878957 -1.125390 1.295354 14 1 0 0.879129 -1.125153 -1.295577 15 1 0 -0.162465 0.958202 -1.515865 16 1 0 0.162456 0.958252 1.515879 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2940299 2.5966659 2.1656653 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17060 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09939 -1.04287 -0.97395 -0.88532 Alpha occ. eigenvalues -- -0.76332 -0.72000 -0.65808 -0.64875 -0.59781 Alpha occ. eigenvalues -- -0.58972 -0.54560 -0.53764 -0.49746 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34766 Alpha virt. eigenvalues -- 0.19444 0.19972 0.26774 0.29717 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36162 0.36918 0.38836 Alpha virt. eigenvalues -- 0.39061 0.39235 0.40767 0.51504 0.52365 Alpha virt. eigenvalues -- 0.58871 0.64707 0.85309 0.90946 0.91950 Alpha virt. eigenvalues -- 0.94941 0.99228 1.03980 1.05956 1.07816 Alpha virt. eigenvalues -- 1.09171 1.09403 1.11296 1.11753 1.15049 Alpha virt. eigenvalues -- 1.19443 1.21597 1.33703 1.33741 1.36437 Alpha virt. eigenvalues -- 1.37469 1.38143 1.40893 1.42916 1.43967 Alpha virt. eigenvalues -- 1.44883 1.48459 1.51476 1.63184 1.65931 Alpha virt. eigenvalues -- 1.70903 1.78141 1.99484 2.04427 2.26749 Alpha virt. eigenvalues -- 2.65530 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.429599 0.257376 -0.072116 -0.003160 -0.069813 0.268280 2 C 0.257376 5.429600 0.268278 -0.069814 -0.003159 -0.072117 3 C -0.072116 0.268278 5.255872 0.548273 -0.001534 0.003949 4 C -0.003160 -0.069814 0.548273 5.202863 -0.002603 -0.001533 5 C -0.069813 -0.003159 -0.001534 -0.002603 5.202869 0.548275 6 C 0.268280 -0.072117 0.003949 -0.001533 0.548275 5.255864 7 H 0.390263 -0.041967 0.003273 -0.000034 0.001057 -0.050664 8 H -0.041967 0.390262 -0.050663 0.001056 -0.000034 0.003273 9 H 0.002272 -0.042417 0.403809 -0.044976 0.000024 -0.000068 10 H 0.000014 0.002537 -0.052353 0.397001 0.000034 0.000007 11 H 0.002537 0.000014 0.000007 0.000034 0.397001 -0.052354 12 H -0.042418 0.002272 -0.000068 0.000024 -0.044977 0.403810 13 H -0.002900 -0.001318 0.001307 0.001272 0.396636 -0.049625 14 H -0.001317 -0.002900 -0.049626 0.396639 0.001270 0.001306 15 H 0.382908 -0.042182 -0.002277 0.002150 0.000874 -0.048605 16 H -0.042182 0.382909 -0.048605 0.000875 0.002151 -0.002277 7 8 9 10 11 12 1 C 0.390263 -0.041967 0.002272 0.000014 0.002537 -0.042418 2 C -0.041967 0.390262 -0.042417 0.002537 0.000014 0.002272 3 C 0.003273 -0.050663 0.403809 -0.052353 0.000007 -0.000068 4 C -0.000034 0.001056 -0.044976 0.397001 0.000034 0.000024 5 C 0.001057 -0.000034 0.000024 0.000034 0.397001 -0.044977 6 C -0.050664 0.003273 -0.000068 0.000007 -0.052354 0.403810 7 H 0.506708 -0.003293 -0.000028 0.000000 -0.000058 -0.000822 8 H -0.003293 0.506706 -0.000821 -0.000058 0.000000 -0.000028 9 H -0.000028 -0.000821 0.465884 -0.002727 0.000000 0.000000 10 H 0.000000 -0.000058 -0.002727 0.468720 0.000000 0.000000 11 H -0.000058 0.000000 0.000000 0.000000 0.468722 -0.002727 12 H -0.000822 -0.000028 0.000000 0.000000 -0.002727 0.465886 13 H 0.000025 0.000093 0.000027 0.000010 -0.021469 0.002265 14 H 0.000093 0.000025 0.002265 -0.021469 0.000010 0.000027 15 H -0.028476 -0.001063 0.000023 -0.000044 -0.000053 -0.000360 16 H -0.001063 -0.028475 -0.000361 -0.000053 -0.000044 0.000023 13 14 15 16 1 C -0.002900 -0.001317 0.382908 -0.042182 2 C -0.001318 -0.002900 -0.042182 0.382909 3 C 0.001307 -0.049626 -0.002277 -0.048605 4 C 0.001272 0.396639 0.002150 0.000875 5 C 0.396636 0.001270 0.000874 0.002151 6 C -0.049625 0.001306 -0.048605 -0.002277 7 H 0.000025 0.000093 -0.028476 -0.001063 8 H 0.000093 0.000025 -0.001063 -0.028475 9 H 0.000027 0.002265 0.000023 -0.000361 10 H 0.000010 -0.021469 -0.000044 -0.000053 11 H -0.021469 0.000010 -0.000053 -0.000044 12 H 0.002265 0.000027 -0.000360 0.000023 13 H 0.455050 0.000022 0.000042 0.000035 14 H 0.000022 0.455056 0.000036 0.000042 15 H 0.000042 0.000036 0.509669 0.003379 16 H 0.000035 0.000042 0.003379 0.509664 Mulliken atomic charges: 1 1 C -0.457376 2 C -0.457375 3 C -0.207524 4 C -0.428066 5 C -0.428070 6 C -0.207521 7 H 0.224986 8 H 0.224988 9 H 0.217094 10 H 0.208381 11 H 0.208379 12 H 0.217092 13 H 0.218529 14 H 0.218522 15 H 0.223979 16 H 0.223982 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008411 2 C -0.008405 3 C 0.009570 4 C -0.001163 5 C -0.001162 6 C 0.009572 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 654.9743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.4555 Z= -0.0002 Tot= 0.4555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6951 YY= -38.4487 ZZ= -38.4993 XY= -0.0001 XZ= 2.1560 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1474 YY= 0.0990 ZZ= 0.0484 XY= -0.0001 XZ= 2.1560 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0012 YYY= 2.3585 ZZZ= -0.0011 XYY= -0.0006 XXY= -4.9989 XXZ= -0.0012 XZZ= 0.0014 YZZ= -0.5490 YYZ= 0.0002 XYZ= 3.3110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6678 YYYY= -243.2467 ZZZZ= -130.5488 XXXY= -0.0022 XXXZ= 19.6814 YYYX= 0.0024 YYYZ= -0.0009 ZZZX= 5.0550 ZZZY= 0.0011 XXYY= -117.4532 XXZZ= -111.0419 YYZZ= -63.4263 XXYZ= 0.0011 YYXZ= -4.3258 ZZXY= -0.0013 N-N= 2.237659879206D+02 E-N=-9.857896674016D+02 KE= 2.312698976113D+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 C2||0,1|C,-0.4304211203 ,0.6852778844,0.0818046701|C,1.1001794624,0.6851008026,-0.0818759465|C ,1.8588705576,1.7563366414,0.6741291976|C,1.3504421205,2.7041968811,1. 4320813039|C,-0.6804867419,2.7026057103,-1.4345470618|C,-1.189011223,1 .7556393637,-0.6755405955|H,-0.8045387339,-0.2781623589,-0.2570498314| H,1.4742031871,-0.2779512708,0.2581857409|H,2.9289721928,1.6916679491, 0.5696300596|H,1.9821379274,3.4056672286,1.9433943118|H,-1.3121118851, 3.4036092441,-1.9465870321|H,-2.2591231873,1.6911385185,-0.5710456574| H,0.3754727881,2.8317043286,-1.5662109781|H,0.2945022352,2.8333620835, 1.5638420433|H,-0.6804487,0.7497958293,1.1371855924|H,1.3502147806,0.7 482746545,-1.1373358068||Version=EM64W-G09RevC.01|State=1-A|HF=-231.68 77162|RMSD=3.404e-009|RMSF=1.041e-005|Dipole=0.0000127,-0.1792072,0.00 02173|Quadrupole=1.458005,0.0735713,-1.5315763,-0.0003884,-0.5833334,- 0.0009034|PG=C01 [X(C6H10)]||@ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 0 hours 2 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 15:57:03 2012.