Entering Link 1 = C:\G09W\l1.exe PID= 5688. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 27-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\gauche hexadiene C1 2.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- hexadiene opt gauche C1 2 ------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.05309 1.55121 -0.03363 C 0.67167 0.79525 0.96254 C 0.4022 1.0573 2.30565 C -0.64475 0.39608 2.949 C 1.67162 3.33953 0.10849 C 0.38387 2.89664 -0.19472 H 0.2468 1.0641 -0.96642 H 0.42047 -0.22936 0.78375 H 1.01445 1.78513 2.85766 H -0.85159 0.59709 3.97939 H 1.92548 4.37156 -0.01547 H -0.37011 3.60827 -0.5611 H 2.40541 2.64717 0.46501 H -1.24069 -0.31195 2.41192 H -1.0013 1.50369 0.14219 H 1.7281 0.8968 0.82637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,15) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.3947 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,16) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3954 estimate D2E/DX2 ! ! R9 R(3,9) 1.0997 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,14) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3951 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(5,13) 1.07 estimate D2E/DX2 ! ! R15 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.1881 estimate D2E/DX2 ! ! A3 A(2,1,15) 107.1881 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.1881 estimate D2E/DX2 ! ! A5 A(6,1,15) 107.1881 estimate D2E/DX2 ! ! A6 A(7,1,15) 107.5433 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A8 A(1,2,8) 107.1857 estimate D2E/DX2 ! ! A9 A(1,2,16) 107.1857 estimate D2E/DX2 ! ! A10 A(3,2,8) 107.1857 estimate D2E/DX2 ! ! A11 A(3,2,16) 107.1857 estimate D2E/DX2 ! ! A12 A(8,2,16) 107.5417 estimate D2E/DX2 ! ! A13 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A14 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A15 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A16 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,4,14) 120.0 estimate D2E/DX2 ! ! A19 A(6,5,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,5,13) 120.0 estimate D2E/DX2 ! ! A21 A(11,5,13) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 68.55 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.0533 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -53.8467 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -169.0554 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -46.6586 estimate D2E/DX2 ! ! D6 D(7,1,2,16) 68.5479 estimate D2E/DX2 ! ! D7 D(15,1,2,3) -53.8446 estimate D2E/DX2 ! ! D8 D(15,1,2,8) 68.5521 estimate D2E/DX2 ! ! D9 D(15,1,2,16) -176.2414 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 31.07 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -148.9557 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -91.3246 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 88.6497 estimate D2E/DX2 ! ! D14 D(15,1,6,5) 153.4646 estimate D2E/DX2 ! ! D15 D(15,1,6,12) -26.5611 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 90.25 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -89.7313 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -32.1467 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 147.872 estimate D2E/DX2 ! ! D20 D(16,2,3,4) -147.3533 estimate D2E/DX2 ! ! D21 D(16,2,3,9) 32.6654 estimate D2E/DX2 ! ! D22 D(2,3,4,10) -179.9964 estimate D2E/DX2 ! ! D23 D(2,3,4,14) 0.0036 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.0151 estimate D2E/DX2 ! ! D25 D(9,3,4,14) 179.9849 estimate D2E/DX2 ! ! D26 D(11,5,6,1) 179.975 estimate D2E/DX2 ! ! D27 D(11,5,6,12) 0.0007 estimate D2E/DX2 ! ! D28 D(13,5,6,1) -0.025 estimate D2E/DX2 ! ! D29 D(13,5,6,12) -179.9993 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053087 1.551214 -0.033631 2 6 0 0.671668 0.795250 0.962537 3 6 0 0.402202 1.057298 2.305645 4 6 0 -0.644746 0.396077 2.948998 5 6 0 1.671623 3.339532 0.108494 6 6 0 0.383866 2.896644 -0.194725 7 1 0 0.246802 1.064098 -0.966418 8 1 0 0.420472 -0.229364 0.783748 9 1 0 1.014445 1.785125 2.857662 10 1 0 -0.851594 0.597086 3.979391 11 1 0 1.925484 4.371563 -0.015465 12 1 0 -0.370113 3.608271 -0.561102 13 1 0 2.405407 2.647172 0.465006 14 1 0 -1.240689 -0.311949 2.411922 15 1 0 -1.001298 1.503686 0.142193 16 1 0 1.728099 0.896796 0.826375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 3.273742 2.416260 1.395427 0.000000 5 C 2.416183 2.864030 3.412843 4.700846 0.000000 6 C 1.394829 2.416183 3.104091 4.146549 1.395138 7 H 1.070000 1.993403 3.275759 4.070822 2.891911 8 H 1.993374 1.070000 1.992989 2.492825 3.841662 9 H 3.055895 2.165375 1.099680 2.165806 3.225831 10 H 4.222931 3.385411 2.141313 1.070000 5.373218 11 H 3.385346 3.913893 4.323459 5.585572 1.070000 12 H 2.165365 3.364501 3.914355 4.765964 2.165471 13 H 2.642569 2.585151 3.150950 4.532227 1.070000 14 H 3.335560 2.642672 2.141313 1.070000 5.207749 15 H 1.070000 1.993403 2.617174 3.038434 3.242834 16 H 1.993374 1.070000 1.992989 3.222832 2.546664 6 7 8 9 10 6 C 0.000000 7 H 1.993119 0.000000 8 H 3.275771 2.183183 0.000000 9 H 3.309104 3.966453 2.951625 0.000000 10 H 4.923166 5.087789 3.537415 2.480285 0.000000 11 H 2.141053 3.829049 4.906357 3.971714 6.157736 12 H 1.099604 2.649091 4.142595 4.114463 5.469473 13 H 2.141053 3.035568 3.509420 2.898742 5.211699 14 H 4.441717 3.939456 2.327494 3.111597 1.853294 15 H 1.993119 1.726270 2.331627 3.393552 3.945684 16 H 2.617059 2.331596 1.726252 2.329068 4.084869 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 6.152410 4.996488 5.083394 0.000000 15 H 4.100686 2.307010 3.607964 2.916420 0.000000 16 H 3.580734 3.698605 1.911321 3.576133 2.878546 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528327 0.979636 0.030205 2 6 0 0.431390 0.259197 0.741810 3 6 0 1.282932 -0.619006 0.071841 4 6 0 2.505582 -0.163704 -0.423179 5 6 0 -2.122963 -0.835498 0.049286 6 6 0 -1.611135 0.316941 -0.547645 7 1 0 -0.927148 1.717220 0.694894 8 1 0 1.047665 0.970601 1.250740 9 1 0 0.990872 -1.670109 -0.066649 10 1 0 3.158917 -0.837353 -0.937232 11 1 0 -2.953860 -1.343638 -0.393775 12 1 0 -2.061724 0.702949 -1.473440 13 1 0 -1.684612 -1.211220 0.950164 14 1 0 2.789763 0.859065 -0.288701 15 1 0 -0.017691 1.496013 -0.755611 16 1 0 -0.087053 -0.308913 1.485697 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0642302 2.0689144 1.9152839 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 226.0333498290 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) = -231.629098486 A.U. after 12 cycles Convg = 0.4800D-08 -V/T = 1.9993 ********************************************************************** 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 -- -11.17826 -11.17440 -11.16216 -11.16099 -11.14419 Alpha occ. eigenvalues -- -11.14214 -1.14861 -1.04898 -0.96483 -0.89082 Alpha occ. eigenvalues -- -0.78336 -0.71993 -0.69304 -0.64310 -0.61414 Alpha occ. eigenvalues -- -0.60284 -0.55836 -0.52844 -0.51595 -0.48278 Alpha occ. eigenvalues -- -0.46277 -0.34271 -0.33519 Alpha virt. eigenvalues -- 0.16783 0.17032 0.27099 0.27326 0.31072 Alpha virt. eigenvalues -- 0.32499 0.34185 0.36957 0.38029 0.38789 Alpha virt. eigenvalues -- 0.39852 0.43181 0.47934 0.52339 0.55233 Alpha virt. eigenvalues -- 0.57444 0.63902 0.88433 0.90062 0.91471 Alpha virt. eigenvalues -- 0.95994 0.97192 1.01993 1.03824 1.05802 Alpha virt. eigenvalues -- 1.08233 1.10251 1.11216 1.14997 1.16431 Alpha virt. eigenvalues -- 1.19307 1.26431 1.30173 1.32224 1.33447 Alpha virt. eigenvalues -- 1.36219 1.37329 1.39023 1.40717 1.43710 Alpha virt. eigenvalues -- 1.49581 1.50342 1.64411 1.64992 1.68230 Alpha virt. eigenvalues -- 1.73982 1.78805 1.95138 2.07083 2.35592 Alpha virt. eigenvalues -- 2.63281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.661105 0.197425 -0.120639 0.000046 -0.112454 0.209662 2 C 0.197425 5.650570 0.215565 -0.115966 -0.012662 -0.093936 3 C -0.120639 0.215565 5.356668 0.553584 0.001915 0.005961 4 C 0.000046 -0.115966 0.553584 5.219764 0.000025 0.000324 5 C -0.112454 -0.012662 0.001915 0.000025 5.247636 0.550474 6 C 0.209662 -0.093936 0.005961 0.000324 0.550474 5.346178 7 H 0.395337 -0.057161 0.007131 -0.000094 -0.002743 -0.061797 8 H -0.058153 0.416875 -0.059926 -0.004167 -0.000014 0.006270 9 H 0.001332 -0.042964 0.400792 -0.029166 0.001164 0.001309 10 H -0.000064 0.003124 -0.046833 0.391658 0.000000 0.000000 11 H 0.003008 0.000170 -0.000032 0.000000 0.392825 -0.045516 12 H -0.042292 0.003011 -0.000094 -0.000013 -0.030225 0.405566 13 H -0.000281 -0.001969 0.000096 0.000003 0.399036 -0.053940 14 H 0.000148 0.000234 -0.055092 0.398864 0.000000 -0.000004 15 H 0.395048 -0.061584 -0.003715 0.004604 0.004620 -0.060556 16 H -0.064709 0.395944 -0.061914 0.003926 0.000553 -0.005429 7 8 9 10 11 12 1 C 0.395337 -0.058153 0.001332 -0.000064 0.003008 -0.042292 2 C -0.057161 0.416875 -0.042964 0.003124 0.000170 0.003011 3 C 0.007131 -0.059926 0.400792 -0.046833 -0.000032 -0.000094 4 C -0.000094 -0.004167 -0.029166 0.391658 0.000000 -0.000013 5 C -0.002743 -0.000014 0.001164 0.000000 0.392825 -0.030225 6 C -0.061797 0.006270 0.001309 0.000000 -0.045516 0.405566 7 H 0.502175 -0.004951 -0.000039 0.000001 -0.000089 0.000970 8 H -0.004951 0.484395 0.002802 0.000156 0.000000 -0.000045 9 H -0.000039 0.002802 0.438829 -0.000956 -0.000003 -0.000002 10 H 0.000001 0.000156 -0.000956 0.462677 0.000000 0.000000 11 H -0.000089 0.000000 -0.000003 0.000000 0.458943 -0.001303 12 H 0.000970 -0.000045 -0.000002 0.000000 -0.001303 0.438590 13 H 0.000259 0.000076 0.000141 0.000000 -0.019453 0.001528 14 H -0.000009 0.002221 0.001580 -0.019638 0.000000 0.000000 15 H -0.020847 -0.003768 -0.000085 -0.000033 -0.000059 -0.004935 16 H -0.002989 -0.021369 -0.004045 -0.000082 0.000007 -0.000071 13 14 15 16 1 C -0.000281 0.000148 0.395048 -0.064709 2 C -0.001969 0.000234 -0.061584 0.395944 3 C 0.000096 -0.055092 -0.003715 -0.061914 4 C 0.000003 0.398864 0.004604 0.003926 5 C 0.399036 0.000000 0.004620 0.000553 6 C -0.053940 -0.000004 -0.060556 -0.005429 7 H 0.000259 -0.000009 -0.020847 -0.002989 8 H 0.000076 0.002221 -0.003768 -0.021369 9 H 0.000141 0.001580 -0.000085 -0.004045 10 H 0.000000 -0.019638 -0.000033 -0.000082 11 H -0.019453 0.000000 -0.000059 0.000007 12 H 0.001528 0.000000 -0.004935 -0.000071 13 H 0.465992 0.000000 -0.000016 0.001771 14 H 0.000000 0.468381 0.000496 0.000048 15 H -0.000016 0.000496 0.519034 0.006579 16 H 0.001771 0.000048 0.006579 0.528320 Mulliken atomic charges: 1 1 C -0.464519 2 C -0.496675 3 C -0.193467 4 C -0.423391 5 C -0.440151 6 C -0.204567 7 H 0.244845 8 H 0.239599 9 H 0.229310 10 H 0.209990 11 H 0.211501 12 H 0.229316 13 H 0.206758 14 H 0.202772 15 H 0.225219 16 H 0.223461 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005545 2 C -0.033616 3 C 0.035843 4 C -0.010629 5 C -0.021892 6 C 0.024749 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 702.6315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1216 Y= 0.4063 Z= 0.0810 Tot= 0.4318 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2463 YY= -37.3982 ZZ= -39.5774 XY= 1.0217 XZ= 0.1219 YZ= -0.4877 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1723 YY= 1.6758 ZZ= -0.5034 XY= 1.0217 XZ= 0.1219 YZ= -0.4877 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2865 YYY= -0.3028 ZZZ= 0.5805 XYY= 0.7308 XXY= -0.5278 XXZ= -8.6337 XZZ= -3.6963 YZZ= 1.6385 YYZ= 0.6459 XYZ= 3.2166 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -699.6153 YYYY= -168.3945 ZZZZ= -112.4305 XXXY= 15.4863 XXXZ= -1.4850 YYYX= 0.9745 YYYZ= 1.0006 ZZZX= 3.5908 ZZZY= -2.7450 XXYY= -134.7628 XXZZ= -133.5291 YYZZ= -44.8862 XXYZ= 5.1527 YYXZ= -2.1960 ZZXY= -1.6583 N-N= 2.260333498290D+02 E-N=-9.905238282209D+02 KE= 2.317948545200D+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 -0.084998946 -0.013440024 -0.058426966 2 6 0.078083189 -0.066339650 -0.003557175 3 6 -0.083002153 -0.011284245 0.123345826 4 6 0.068720054 0.049137113 -0.027328110 5 6 -0.082005364 -0.010060126 -0.022362469 6 6 0.103860786 0.113782590 0.016943034 7 1 -0.005544169 -0.008440998 -0.016333632 8 1 0.003100450 -0.013327587 -0.004476042 9 1 -0.013062105 -0.011044565 -0.007384153 10 1 -0.004005696 -0.002438008 0.001171842 11 1 0.004692909 0.000138057 0.000213276 12 1 0.014551691 -0.011201178 0.004627155 13 1 0.003571737 0.005891162 0.000405058 14 1 -0.002159013 -0.002898452 0.001421770 15 1 -0.016985266 -0.006151681 -0.004744611 16 1 0.015181895 -0.012322409 -0.003514805 ------------------------------------------------------------------- Cartesian Forces: Max 0.123345826 RMS 0.042062612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.122971207 RMS 0.028100516 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=-1.01918146D-01 EMin= 2.14924761D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.671 Iteration 1 RMS(Cart)= 0.08368972 RMS(Int)= 0.00164604 Iteration 2 RMS(Cart)= 0.00302235 RMS(Int)= 0.00007708 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00007705 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.12297 0.00000 0.14573 0.14573 2.78221 R2 2.63584 0.10567 0.00000 0.12511 0.12511 2.76096 R3 2.02201 0.01708 0.00000 0.02417 0.02417 2.04617 R4 2.02201 0.01623 0.00000 0.02297 0.02297 2.04498 R5 2.63562 0.09836 0.00000 0.11641 0.11641 2.75204 R6 2.02201 0.01278 0.00000 0.01809 0.01809 2.04009 R7 2.02201 0.01427 0.00000 0.02019 0.02019 2.04220 R8 2.63697 -0.07909 0.00000 -0.09381 -0.09381 2.54317 R9 2.07809 -0.01829 0.00000 -0.02795 -0.02795 2.05014 R10 2.02201 0.00144 0.00000 0.00204 0.00204 2.02405 R11 2.02201 0.00241 0.00000 0.00341 0.00341 2.02541 R12 2.63643 -0.07407 0.00000 -0.08778 -0.08778 2.54865 R13 2.02201 0.00122 0.00000 0.00173 0.00173 2.02374 R14 2.02201 -0.00123 0.00000 -0.00174 -0.00174 2.02027 R15 2.07795 -0.01877 0.00000 -0.02868 -0.02868 2.04927 A1 2.09437 -0.00661 0.00000 -0.01170 -0.01167 2.08270 A2 1.87078 0.00390 0.00000 0.01036 0.01038 1.88117 A3 1.87078 0.00288 0.00000 0.00654 0.00656 1.87734 A4 1.87078 0.00283 0.00000 0.00760 0.00763 1.87841 A5 1.87078 0.00260 0.00000 0.00588 0.00590 1.87668 A6 1.87699 -0.00608 0.00000 -0.02112 -0.02112 1.85586 A7 2.09455 -0.02698 0.00000 -0.05450 -0.05422 2.04033 A8 1.87074 0.00739 0.00000 0.01435 0.01443 1.88518 A9 1.87074 0.01125 0.00000 0.02664 0.02682 1.89756 A10 1.87074 0.00983 0.00000 0.02087 0.02090 1.89165 A11 1.87074 0.00812 0.00000 0.01776 0.01806 1.88881 A12 1.87696 -0.00910 0.00000 -0.02512 -0.02540 1.85156 A13 2.09429 0.01971 0.00000 0.04108 0.04108 2.13537 A14 2.09462 -0.00687 0.00000 -0.01290 -0.01290 2.08172 A15 2.09427 -0.01284 0.00000 -0.02818 -0.02818 2.06609 A16 2.09440 0.00429 0.00000 0.01099 0.01099 2.10538 A17 2.09440 0.00071 0.00000 0.00182 0.00182 2.09621 A18 2.09440 -0.00500 0.00000 -0.01281 -0.01281 2.08158 A19 2.09440 0.00136 0.00000 0.00350 0.00349 2.09789 A20 2.09440 0.00617 0.00000 0.01581 0.01580 2.11020 A21 2.09440 -0.00753 0.00000 -0.01930 -0.01930 2.07509 A22 2.09440 0.03888 0.00000 0.08105 0.08105 2.17544 A23 2.09453 -0.01764 0.00000 -0.03592 -0.03593 2.05861 A24 2.09426 -0.02124 0.00000 -0.04513 -0.04514 2.04912 D1 1.19642 -0.00109 0.00000 -0.00536 -0.00544 1.19099 D2 -2.95054 -0.00091 0.00000 -0.00412 -0.00416 -2.95470 D3 -0.93980 -0.00233 0.00000 -0.01315 -0.01302 -0.95283 D4 -2.95057 0.00137 0.00000 0.00558 0.00549 -2.94509 D5 -0.81435 0.00155 0.00000 0.00681 0.00676 -0.80759 D6 1.19639 0.00013 0.00000 -0.00222 -0.00210 1.19429 D7 -0.93977 -0.00234 0.00000 -0.01057 -0.01065 -0.95042 D8 1.19646 -0.00216 0.00000 -0.00934 -0.00938 1.18708 D9 -3.07599 -0.00358 0.00000 -0.01837 -0.01824 -3.09423 D10 0.54227 0.00052 0.00000 0.00215 0.00216 0.54443 D11 -2.59977 -0.00064 0.00000 -0.00411 -0.00411 -2.60388 D12 -1.59392 -0.00247 0.00000 -0.01013 -0.01012 -1.60403 D13 1.54723 -0.00362 0.00000 -0.01639 -0.01639 1.53084 D14 2.67846 0.00190 0.00000 0.00769 0.00770 2.68616 D15 -0.46358 0.00075 0.00000 0.00143 0.00143 -0.46215 D16 1.57516 -0.00041 0.00000 -0.00010 -0.00015 1.57501 D17 -1.56611 0.00024 0.00000 0.00344 0.00341 -1.56270 D18 -0.56107 0.00059 0.00000 0.00184 0.00194 -0.55913 D19 2.58085 0.00125 0.00000 0.00538 0.00549 2.58635 D20 -2.57180 0.00235 0.00000 0.01202 0.01195 -2.55985 D21 0.57012 0.00300 0.00000 0.01557 0.01551 0.58563 D22 -3.14153 0.00069 0.00000 0.00374 0.00373 -3.13780 D23 0.00006 0.00133 0.00000 0.00724 0.00723 0.00729 D24 -0.00026 0.00004 0.00000 0.00020 0.00021 -0.00006 D25 3.14133 0.00068 0.00000 0.00369 0.00370 -3.13815 D26 3.14116 -0.00155 0.00000 -0.00841 -0.00840 3.13276 D27 0.00001 -0.00040 0.00000 -0.00215 -0.00216 -0.00215 D28 -0.00044 -0.00096 0.00000 -0.00524 -0.00523 -0.00566 D29 -3.14158 0.00019 0.00000 0.00102 0.00101 -3.14057 Item Value Threshold Converged? Maximum Force 0.122971 0.000450 NO RMS Force 0.028101 0.000300 NO Maximum Displacement 0.272598 0.001800 NO RMS Displacement 0.082936 0.001200 NO Predicted change in Energy=-5.012819D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052988 1.532276 -0.072455 2 6 0 0.693235 0.694034 0.954698 3 6 0 0.377353 0.997344 2.343609 4 6 0 -0.653486 0.422070 2.989805 5 6 0 1.661822 3.424097 0.090578 6 6 0 0.435770 2.937352 -0.190201 7 1 0 0.222872 1.064499 -1.034098 8 1 0 0.425540 -0.333781 0.761277 9 1 0 0.988096 1.714212 2.882197 10 1 0 -0.863103 0.668118 4.010951 11 1 0 1.867181 4.468333 -0.028825 12 1 0 -0.314341 3.641483 -0.533010 13 1 0 2.443624 2.779577 0.431626 14 1 0 -1.272953 -0.292346 2.485195 15 1 0 -1.015152 1.498684 0.097852 16 1 0 1.765269 0.752544 0.831430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472280 0.000000 3 C 2.495742 1.456314 0.000000 4 C 3.333032 2.455460 1.345786 0.000000 5 C 2.488757 3.022930 3.551780 4.772666 0.000000 6 C 1.461035 2.531710 3.191745 4.198281 1.348689 7 H 1.082789 2.076967 3.381904 4.168035 2.983819 8 H 2.077515 1.079572 2.068330 2.588812 4.012465 9 H 3.104432 2.200673 1.084889 2.091890 3.342267 10 H 4.273195 3.429802 2.104079 1.071082 5.416639 11 H 3.451613 4.073180 4.460470 5.642529 1.070915 12 H 2.189930 3.451946 3.967978 4.784336 2.083588 13 H 2.743173 2.772536 3.331893 4.657705 1.069081 14 H 3.410123 2.679787 2.099251 1.071802 5.306509 15 H 1.082154 2.073700 2.689579 3.106975 3.297493 16 H 2.087318 1.080684 2.067105 3.258554 2.774303 6 7 8 9 10 6 C 0.000000 7 H 2.065203 0.000000 8 H 3.406717 2.284651 0.000000 9 H 3.352725 4.042902 3.001508 0.000000 10 H 4.948350 5.175806 3.636590 2.407350 0.000000 11 H 2.102114 3.911574 5.075715 4.102685 6.181898 12 H 1.084428 2.679651 4.245624 4.132112 5.457986 13 H 2.107852 3.165688 3.724826 3.042838 5.310769 14 H 4.528623 4.057578 2.420432 3.048971 1.848891 15 H 2.063472 1.732781 2.423563 3.436864 4.003161 16 H 2.754031 2.440594 1.726237 2.394671 4.126115 11 12 13 14 15 11 H 0.000000 12 H 2.386823 0.000000 13 H 1.842878 3.046272 0.000000 14 H 6.232560 5.050100 5.240878 0.000000 15 H 4.140375 2.341091 3.703407 2.995606 0.000000 16 H 3.815431 3.812144 2.174597 3.613520 2.970793 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 -0.541316 1.017109 -0.072636 2 6 0 0.488880 0.392919 0.773940 3 6 0 1.352074 -0.594738 0.141262 4 6 0 2.513181 -0.261640 -0.452047 5 6 0 -2.191277 -0.837191 0.109338 6 6 0 -1.657502 0.207611 -0.555819 7 1 0 -0.956206 1.854364 0.474448 8 1 0 1.109477 1.178274 1.178356 9 1 0 1.053543 -1.637746 0.141073 10 1 0 3.125330 -1.010435 -0.912261 11 1 0 -3.016087 -1.377343 -0.308732 12 1 0 -2.094797 0.465246 -1.514142 13 1 0 -1.804314 -1.139038 1.059118 14 1 0 2.836370 0.760189 -0.465280 15 1 0 -0.043647 1.435426 -0.937733 16 1 0 0.006088 -0.073350 1.620924 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5997516 1.9711427 1.8325724 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 221.7319146864 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) = -231.675660405 A.U. after 12 cycles Convg = 0.4997D-08 -V/T = 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040309023 -0.003475060 -0.026501964 2 6 0.039609189 -0.026947620 -0.001743814 3 6 -0.038314200 -0.001086016 0.052751753 4 6 0.032320682 0.019218176 -0.015675890 5 6 -0.040607667 -0.011919400 -0.009778686 6 6 0.048676908 0.049440077 0.012533646 7 1 -0.002081177 -0.002446208 -0.005601046 8 1 -0.000827627 -0.004340787 -0.001983569 9 1 -0.003967941 -0.003311802 -0.006123154 10 1 -0.003494804 -0.002102489 0.000698994 11 1 0.003792760 0.000254820 0.000449463 12 1 0.003013215 -0.006804739 0.000678899 13 1 0.004450538 0.002219728 0.001566260 14 1 -0.003148701 -0.002237334 0.002790249 15 1 -0.004570339 -0.002499874 -0.001957568 16 1 0.005458187 -0.003961475 -0.002103575 ------------------------------------------------------------------- Cartesian Forces: Max 0.052751753 RMS 0.019232261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046080668 RMS 0.011106283 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.66D-02 DEPred=-5.01D-02 R= 9.29D-01 SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0938D-01 Trust test= 9.29D-01 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02149 0.02149 0.02153 0.02153 0.02154 Eigenvalues --- 0.02155 0.02156 0.02157 0.02160 0.04823 Eigenvalues --- 0.05010 0.06522 0.06586 0.10657 0.10976 Eigenvalues --- 0.13573 0.13762 0.15822 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16068 0.21183 0.22002 Eigenvalues --- 0.22037 0.23499 0.33717 0.33831 0.37157 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37422 0.45558 0.46396 0.46454 Eigenvalues --- 0.46495 0.52737 RFO step: Lambda=-7.10143735D-03 EMin= 2.14926242D-02 Quartic linear search produced a step of 0.74837. Iteration 1 RMS(Cart)= 0.10404738 RMS(Int)= 0.00443556 Iteration 2 RMS(Cart)= 0.00695405 RMS(Int)= 0.00033720 Iteration 3 RMS(Cart)= 0.00002672 RMS(Int)= 0.00033688 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78221 0.04608 0.10906 0.00672 0.11578 2.89799 R2 2.76096 0.03654 0.09363 -0.00555 0.08808 2.84903 R3 2.04617 0.00570 0.01809 -0.00152 0.01656 2.06274 R4 2.04498 0.00428 0.01719 -0.00670 0.01049 2.05547 R5 2.75204 0.03863 0.08712 0.01191 0.09903 2.85107 R6 2.04009 0.00469 0.01354 0.00081 0.01435 2.05444 R7 2.04220 0.00544 0.01511 0.00183 0.01694 2.05914 R8 2.54317 -0.03188 -0.07020 -0.01265 -0.08285 2.46032 R9 2.05014 -0.00746 -0.02092 -0.00537 -0.02629 2.02386 R10 2.02405 0.00087 0.00153 0.00164 0.00317 2.02722 R11 2.02541 0.00200 0.00255 0.00528 0.00783 2.03324 R12 2.54865 -0.03445 -0.06569 -0.02883 -0.09452 2.45413 R13 2.02374 0.00093 0.00129 0.00227 0.00357 2.02730 R14 2.02027 0.00242 -0.00130 0.01312 0.01182 2.03209 R15 2.04927 -0.00672 -0.02146 -0.00074 -0.02220 2.02707 A1 2.08270 -0.01462 -0.00873 -0.09771 -0.10589 1.97681 A2 1.88117 0.00462 0.00777 0.01995 0.02759 1.90876 A3 1.87734 0.00454 0.00491 0.02857 0.03399 1.91133 A4 1.87841 0.00474 0.00571 0.02400 0.02949 1.90790 A5 1.87668 0.00504 0.00441 0.03480 0.03962 1.91630 A6 1.85586 -0.00361 -0.01581 -0.00140 -0.01831 1.83755 A7 2.04033 -0.01552 -0.04058 -0.05412 -0.09422 1.94610 A8 1.88518 0.00385 0.01080 0.00334 0.01432 1.89949 A9 1.89756 0.00468 0.02007 0.00103 0.02182 1.91938 A10 1.89165 0.00551 0.01564 0.01632 0.03127 1.92292 A11 1.88881 0.00562 0.01352 0.02609 0.03967 1.92848 A12 1.85156 -0.00329 -0.01901 0.01318 -0.00695 1.84460 A13 2.13537 0.00788 0.03074 0.00992 0.04061 2.17598 A14 2.08172 -0.00631 -0.00965 -0.03980 -0.04950 2.03222 A15 2.06609 -0.00156 -0.02109 0.02983 0.00868 2.07477 A16 2.10538 0.00255 0.00822 0.01226 0.02048 2.12586 A17 2.09621 0.00306 0.00136 0.02965 0.03100 2.12721 A18 2.08158 -0.00561 -0.00959 -0.04192 -0.05152 2.03007 A19 2.09789 0.00186 0.00262 0.01487 0.01748 2.11537 A20 2.11020 0.00370 0.01183 0.01802 0.02984 2.14004 A21 2.07509 -0.00556 -0.01445 -0.03286 -0.04731 2.02778 A22 2.17544 0.00875 0.06065 -0.03269 0.02790 2.20334 A23 2.05861 -0.00746 -0.02689 -0.02201 -0.04895 2.00965 A24 2.04912 -0.00129 -0.03378 0.05460 0.02075 2.06986 D1 1.19099 -0.00015 -0.00407 -0.00369 -0.00802 1.18297 D2 -2.95470 -0.00072 -0.00312 -0.01767 -0.02079 -2.97549 D3 -0.95283 -0.00017 -0.00975 0.00009 -0.00967 -0.96250 D4 -2.94509 -0.00053 0.00411 -0.02635 -0.02256 -2.96764 D5 -0.80759 -0.00110 0.00506 -0.04033 -0.03533 -0.84292 D6 1.19429 -0.00055 -0.00157 -0.02258 -0.02421 1.17008 D7 -0.95042 -0.00019 -0.00797 -0.00403 -0.01193 -0.96234 D8 1.18708 -0.00077 -0.00702 -0.01801 -0.02470 1.16238 D9 -3.09423 -0.00022 -0.01365 -0.00025 -0.01358 -3.10781 D10 0.54443 -0.00046 0.00161 -0.03001 -0.02839 0.51605 D11 -2.60388 -0.00100 -0.00308 -0.04702 -0.04978 -2.65366 D12 -1.60403 -0.00004 -0.00757 -0.00554 -0.01298 -1.61701 D13 1.53084 -0.00058 -0.01226 -0.02255 -0.03437 1.49647 D14 2.68616 -0.00065 0.00576 -0.03271 -0.02756 2.65860 D15 -0.46215 -0.00120 0.00107 -0.04972 -0.04895 -0.51110 D16 1.57501 0.00040 -0.00011 0.03322 0.03329 1.60830 D17 -1.56270 0.00082 0.00255 0.04934 0.05185 -1.51085 D18 -0.55913 0.00189 0.00145 0.05417 0.05633 -0.50280 D19 2.58635 0.00231 0.00411 0.07029 0.07489 2.66123 D20 -2.55985 0.00002 0.00894 0.01684 0.02522 -2.53463 D21 0.58563 0.00044 0.01160 0.03296 0.04378 0.62941 D22 -3.13780 0.00051 0.00279 0.02127 0.02423 -3.11357 D23 0.00729 0.00073 0.00541 0.02521 0.03078 0.03807 D24 -0.00006 0.00009 0.00015 0.00514 0.00513 0.00507 D25 -3.13815 0.00031 0.00277 0.00907 0.01168 -3.12647 D26 3.13276 -0.00080 -0.00628 -0.02609 -0.03259 3.10016 D27 -0.00215 -0.00023 -0.00162 -0.00890 -0.01030 -0.01244 D28 -0.00566 -0.00080 -0.00391 -0.03463 -0.03877 -0.04443 D29 -3.14057 -0.00024 0.00076 -0.01744 -0.01647 3.12615 Item Value Threshold Converged? Maximum Force 0.046081 0.000450 NO RMS Force 0.011106 0.000300 NO Maximum Displacement 0.302749 0.001800 NO RMS Displacement 0.106085 0.001200 NO Predicted change in Energy=-1.091117D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004354 1.500870 -0.139944 2 6 0 0.733122 0.639186 0.898407 3 6 0 0.357703 1.033108 2.305575 4 6 0 -0.608153 0.494655 2.992777 5 6 0 1.627140 3.380367 0.189672 6 6 0 0.449103 2.941416 -0.136049 7 1 0 0.159265 1.077880 -1.134214 8 1 0 0.486798 -0.405078 0.723012 9 1 0 0.925163 1.827582 2.745798 10 1 0 -0.851865 0.828326 3.982768 11 1 0 1.868244 4.423864 0.127297 12 1 0 -0.290170 3.647552 -0.460843 13 1 0 2.411699 2.732029 0.536763 14 1 0 -1.199881 -0.315128 2.603203 15 1 0 -1.068437 1.446085 0.030996 16 1 0 1.810628 0.715784 0.755410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533549 0.000000 3 C 2.514800 1.508720 0.000000 4 C 3.346875 2.491243 1.301943 0.000000 5 C 2.504913 2.969116 3.405604 4.602311 0.000000 6 C 1.507643 2.539887 3.100246 4.110229 1.298670 7 H 1.091554 2.157153 3.445799 4.238057 3.034597 8 H 2.147111 1.087164 2.142323 2.675867 3.989289 9 H 3.046659 2.204998 1.070979 2.046644 3.072083 10 H 4.264057 3.472930 2.077972 1.072761 5.200573 11 H 3.476980 4.025779 4.303934 5.457307 1.072803 12 H 2.190425 3.456146 3.861104 4.687148 2.042214 13 H 2.787291 2.707101 3.199050 4.489693 1.075336 14 H 3.503268 2.748371 2.081440 1.075945 5.241552 15 H 1.087705 2.156177 2.716272 3.144713 3.321560 16 H 2.163480 1.089649 2.148184 3.302303 2.730153 6 7 8 9 10 6 C 0.000000 7 H 2.133800 0.000000 8 H 3.455203 2.399110 0.000000 9 H 3.126068 4.025312 3.044437 0.000000 10 H 4.808568 5.221893 3.733539 2.384625 0.000000 11 H 2.069049 3.963284 5.057860 3.806130 5.932246 12 H 1.072680 2.694185 4.292901 3.882250 5.292373 13 H 2.085258 3.256045 3.685291 2.812053 5.113695 14 H 4.563741 4.213791 2.527468 3.021151 1.825323 15 H 2.137018 1.732207 2.514845 3.389709 4.005625 16 H 2.757153 2.535506 1.734908 2.445769 4.185376 11 12 13 14 15 11 H 0.000000 12 H 2.367978 0.000000 13 H 1.823543 3.022167 0.000000 14 H 6.164539 5.091049 5.157407 0.000000 15 H 4.183364 2.386223 3.744435 3.120159 0.000000 16 H 3.761343 3.806296 2.115263 3.679712 3.057308 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 -0.556980 1.085959 -0.198138 2 6 0 0.470144 0.527061 0.794042 3 6 0 1.311218 -0.557370 0.167273 4 6 0 2.453127 -0.359357 -0.425931 5 6 0 -2.080392 -0.865319 0.184380 6 6 0 -1.629688 0.092989 -0.567322 7 1 0 -1.021382 1.978193 0.225820 8 1 0 1.103508 1.340543 1.139041 9 1 0 0.914061 -1.551228 0.206107 10 1 0 3.001663 -1.162346 -0.878847 11 1 0 -2.875339 -1.504798 -0.147331 12 1 0 -2.061576 0.229072 -1.539741 13 1 0 -1.685433 -1.068309 1.163741 14 1 0 2.903120 0.616405 -0.481180 15 1 0 -0.046424 1.427465 -1.095806 16 1 0 -0.036769 0.151229 1.682369 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9823897 2.0687431 1.8959866 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 221.6986513812 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) = -231.686465492 A.U. after 13 cycles Convg = 0.2519D-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 -0.004049011 -0.002243703 -0.005932590 2 6 0.004808088 -0.011350424 0.000106437 3 6 0.014397295 0.007353879 -0.006590414 4 6 -0.014179020 -0.010972453 0.008701577 5 6 0.023016433 0.007697042 0.007225447 6 6 -0.021596816 -0.003486898 -0.008449637 7 1 0.001986455 0.002339352 0.001389610 8 1 -0.002140494 0.001365403 0.001779990 9 1 0.001418032 0.003423043 -0.000806906 10 1 -0.000635144 -0.000125509 0.000469085 11 1 0.000854843 0.000372627 0.000852315 12 1 -0.001960771 0.001565028 -0.002186435 13 1 -0.000013561 0.002498100 -0.001311686 14 1 -0.000482735 0.000315267 0.000587425 15 1 0.002993330 0.000788879 0.003192145 16 1 -0.004416924 0.000460367 0.000973637 ------------------------------------------------------------------- Cartesian Forces: Max 0.023016433 RMS 0.006769194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026910502 RMS 0.004948998 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.08D-02 DEPred=-1.09D-02 R= 9.90D-01 SS= 1.41D+00 RLast= 3.52D-01 DXNew= 8.4853D-01 1.0555D+00 Trust test= 9.90D-01 RLast= 3.52D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02096 0.02149 0.02150 0.02153 0.02154 Eigenvalues --- 0.02156 0.02157 0.02157 0.02165 0.05287 Eigenvalues --- 0.05443 0.06592 0.06663 0.09932 0.10192 Eigenvalues --- 0.13089 0.13246 0.14950 0.15998 0.16000 Eigenvalues --- 0.16000 0.16010 0.16079 0.21440 0.21990 Eigenvalues --- 0.22342 0.24788 0.33712 0.33878 0.36920 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37286 0.37441 0.40520 0.46437 0.46473 Eigenvalues --- 0.46796 0.58576 RFO step: Lambda=-3.00886121D-03 EMin= 2.09550625D-02 Quartic linear search produced a step of -0.14352. Iteration 1 RMS(Cart)= 0.04371057 RMS(Int)= 0.00035098 Iteration 2 RMS(Cart)= 0.00055288 RMS(Int)= 0.00004980 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00004980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89799 0.00831 -0.01662 0.03938 0.02277 2.92076 R2 2.84903 0.00834 -0.01264 0.03344 0.02080 2.86983 R3 2.06274 -0.00189 -0.00238 -0.00090 -0.00328 2.05946 R4 2.05547 -0.00249 -0.00151 -0.00362 -0.00513 2.05034 R5 2.85107 0.00207 -0.01421 0.02459 0.01038 2.86145 R6 2.05444 -0.00111 -0.00206 0.00045 -0.00161 2.05284 R7 2.05914 -0.00446 -0.00243 -0.00661 -0.00904 2.05009 R8 2.46032 0.02096 0.01189 0.02088 0.03277 2.49309 R9 2.02386 0.00296 0.00377 0.00189 0.00566 2.02952 R10 2.02722 0.00054 -0.00046 0.00191 0.00146 2.02868 R11 2.03324 -0.00018 -0.00112 0.00130 0.00018 2.03342 R12 2.45413 0.02691 0.01357 0.02900 0.04256 2.49670 R13 2.02730 0.00051 -0.00051 0.00193 0.00142 2.02872 R14 2.03209 -0.00194 -0.00170 -0.00172 -0.00341 2.02868 R15 2.02707 0.00304 0.00319 0.00304 0.00622 2.03329 A1 1.97681 0.01242 0.01520 0.02297 0.03819 2.01500 A2 1.90876 -0.00266 -0.00396 0.00158 -0.00236 1.90640 A3 1.91133 -0.00524 -0.00488 -0.01834 -0.02314 1.88819 A4 1.90790 -0.00480 -0.00423 -0.01114 -0.01549 1.89241 A5 1.91630 -0.00382 -0.00569 -0.00862 -0.01416 1.90214 A6 1.83755 0.00342 0.00263 0.01283 0.01551 1.85306 A7 1.94610 0.00208 0.01352 -0.01431 -0.00083 1.94527 A8 1.89949 0.00029 -0.00205 0.00729 0.00521 1.90470 A9 1.91938 -0.00120 -0.00313 -0.00131 -0.00454 1.91484 A10 1.92292 -0.00184 -0.00449 -0.00468 -0.00906 1.91386 A11 1.92848 -0.00067 -0.00569 0.00419 -0.00149 1.92699 A12 1.84460 0.00127 0.00100 0.01019 0.01133 1.85593 A13 2.17598 -0.00227 -0.00583 -0.00023 -0.00606 2.16992 A14 2.03222 -0.00059 0.00710 -0.01573 -0.00863 2.02359 A15 2.07477 0.00286 -0.00125 0.01574 0.01449 2.08927 A16 2.12586 0.00027 -0.00294 0.00586 0.00290 2.12877 A17 2.12721 0.00063 -0.00445 0.01028 0.00581 2.13303 A18 2.03007 -0.00089 0.00739 -0.01605 -0.00868 2.02139 A19 2.11537 0.00010 -0.00251 0.00443 0.00191 2.11728 A20 2.14004 0.00182 -0.00428 0.01597 0.01168 2.15172 A21 2.02778 -0.00192 0.00679 -0.02039 -0.01361 2.01417 A22 2.20334 0.00394 -0.00400 0.02003 0.01603 2.21937 A23 2.00965 -0.00238 0.00703 -0.02021 -0.01319 1.99647 A24 2.06986 -0.00156 -0.00298 -0.00006 -0.00304 2.06682 D1 1.18297 -0.00021 0.00115 -0.01292 -0.01184 1.17113 D2 -2.97549 -0.00097 0.00298 -0.02309 -0.02022 -2.99571 D3 -0.96250 0.00006 0.00139 -0.00750 -0.00620 -0.96870 D4 -2.96764 0.00020 0.00324 -0.01035 -0.00704 -2.97468 D5 -0.84292 -0.00057 0.00507 -0.02052 -0.01542 -0.85833 D6 1.17008 0.00046 0.00347 -0.00493 -0.00140 1.16868 D7 -0.96234 -0.00008 0.00171 -0.00426 -0.00250 -0.96484 D8 1.16238 -0.00085 0.00354 -0.01443 -0.01087 1.15151 D9 -3.10781 0.00018 0.00195 0.00117 0.00315 -3.10466 D10 0.51605 0.00073 0.00407 -0.00031 0.00373 0.51977 D11 -2.65366 0.00056 0.00714 -0.01087 -0.00380 -2.65746 D12 -1.61701 -0.00086 0.00186 -0.00995 -0.00803 -1.62504 D13 1.49647 -0.00103 0.00493 -0.02052 -0.01556 1.48091 D14 2.65860 -0.00015 0.00395 -0.01431 -0.01032 2.64828 D15 -0.51110 -0.00032 0.00703 -0.02487 -0.01785 -0.52895 D16 1.60830 0.00104 -0.00478 0.03365 0.02887 1.63717 D17 -1.51085 0.00124 -0.00744 0.04483 0.03737 -1.47348 D18 -0.50280 0.00054 -0.00808 0.03713 0.02897 -0.47383 D19 2.66123 0.00074 -0.01075 0.04831 0.03747 2.69870 D20 -2.53463 0.00048 -0.00362 0.02498 0.02146 -2.51317 D21 0.62941 0.00068 -0.00628 0.03615 0.02995 0.65936 D22 -3.11357 0.00025 -0.00348 0.01353 0.01006 -3.10351 D23 0.03807 -0.00013 -0.00442 0.00146 -0.00295 0.03512 D24 0.00507 0.00001 -0.00074 0.00172 0.00098 0.00605 D25 -3.12647 -0.00038 -0.00168 -0.01035 -0.01203 -3.13851 D26 3.10016 0.00041 0.00468 0.00762 0.01232 3.11248 D27 -0.01244 0.00060 0.00148 0.01878 0.02024 0.00780 D28 -0.04443 0.00069 0.00556 0.01550 0.02108 -0.02334 D29 3.12615 0.00087 0.00236 0.02666 0.02900 -3.12803 Item Value Threshold Converged? Maximum Force 0.026911 0.000450 NO RMS Force 0.004949 0.000300 NO Maximum Displacement 0.156598 0.001800 NO RMS Displacement 0.043955 0.001200 NO Predicted change in Energy=-1.851103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017713 1.505450 -0.135474 2 6 0 0.723165 0.608994 0.907395 3 6 0 0.354398 1.008048 2.320763 4 6 0 -0.624493 0.462031 3.016575 5 6 0 1.651925 3.433091 0.163515 6 6 0 0.460641 2.957959 -0.153733 7 1 0 0.169334 1.086540 -1.130076 8 1 0 0.442582 -0.426201 0.734987 9 1 0 0.927727 1.809753 2.747361 10 1 0 -0.875573 0.798080 4.004756 11 1 0 1.871762 4.481419 0.091412 12 1 0 -0.291056 3.647409 -0.496265 13 1 0 2.461814 2.814897 0.501720 14 1 0 -1.222443 -0.344689 2.629896 15 1 0 -1.050511 1.464490 0.050070 16 1 0 1.797731 0.661228 0.767725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545597 0.000000 3 C 2.528609 1.514213 0.000000 4 C 3.381799 2.507274 1.319286 0.000000 5 C 2.544767 3.064552 3.495444 4.706297 0.000000 6 C 1.518651 2.590859 3.152233 4.178280 1.321194 7 H 1.089820 2.164733 3.456689 4.267890 3.062312 8 H 2.160901 1.086315 2.139984 2.670814 4.084510 9 H 3.038332 2.206614 1.073976 2.073215 3.136231 10 H 4.294163 3.490754 2.095888 1.073532 5.299685 11 H 3.513597 4.120774 4.397352 5.562674 1.073554 12 H 2.193969 3.497267 3.913883 4.753721 2.063109 13 H 2.845048 2.837866 3.318859 4.624475 1.073530 14 H 3.550813 2.768016 2.100449 1.076040 5.349453 15 H 1.084992 2.147744 2.708902 3.160153 3.345358 16 H 2.167243 1.084863 2.148353 3.311219 2.840696 6 7 8 9 10 6 C 0.000000 7 H 2.130801 0.000000 8 H 3.498956 2.416922 0.000000 9 H 3.154820 4.016555 3.047049 0.000000 10 H 4.872738 5.248003 3.731995 2.420004 0.000000 11 H 2.091002 3.989423 5.151842 3.883692 6.035652 12 H 1.075973 2.678008 4.318392 3.922183 5.359060 13 H 2.110635 3.302338 3.825759 2.899421 5.241848 14 H 4.635606 4.257094 2.523813 3.046088 1.821120 15 H 2.134377 1.738854 2.504626 3.362738 4.014255 16 H 2.812805 2.536576 1.737815 2.448464 4.200435 11 12 13 14 15 11 H 0.000000 12 H 2.391384 0.000000 13 H 1.814885 3.044231 0.000000 14 H 6.269715 5.155309 5.299611 0.000000 15 H 4.200387 2.374951 3.789989 3.155660 0.000000 16 H 3.880302 3.857199 2.269374 3.687953 3.045117 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 -0.551721 1.079376 -0.200262 2 6 0 0.505054 0.544041 0.792469 3 6 0 1.332716 -0.564112 0.176180 4 6 0 2.490641 -0.379561 -0.428523 5 6 0 -2.149962 -0.862316 0.188708 6 6 0 -1.657276 0.104282 -0.565283 7 1 0 -1.008148 1.979070 0.211967 8 1 0 1.154819 1.360262 1.095237 9 1 0 0.909714 -1.549997 0.226432 10 1 0 3.029961 -1.188970 -0.882905 11 1 0 -2.954520 -1.483821 -0.156166 12 1 0 -2.086607 0.263567 -1.538947 13 1 0 -1.789449 -1.081297 1.175898 14 1 0 2.952378 0.589746 -0.499981 15 1 0 -0.039958 1.387874 -1.105876 16 1 0 0.015098 0.193304 1.694608 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9529309 1.9920806 1.8301145 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3876149659 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) = -231.687990572 A.U. after 10 cycles Convg = 0.9993D-08 -V/T = 2.0020 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 -0.000681171 -0.000556643 -0.002408555 2 6 0.001527070 -0.002821471 0.001097844 3 6 -0.001652358 -0.001377988 0.001480458 4 6 0.002331171 0.000298649 -0.002084323 5 6 -0.004406777 -0.002642909 -0.000888660 6 6 0.004620543 0.002029877 0.001194164 7 1 0.000887980 0.000713784 0.000903504 8 1 -0.001975465 0.001732832 -0.000300361 9 1 -0.000953129 0.001141745 0.000025933 10 1 0.000750299 0.000313854 0.000002127 11 1 -0.000828939 0.000063145 -0.000393834 12 1 0.000072955 0.000465260 -0.000135274 13 1 -0.000957309 -0.001030106 0.000318422 14 1 0.000937575 0.000330768 -0.000540062 15 1 0.000784192 0.000720211 0.000989518 16 1 -0.000456639 0.000618992 0.000739097 ------------------------------------------------------------------- Cartesian Forces: Max 0.004620543 RMS 0.001503690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007113765 RMS 0.001317626 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.53D-03 DEPred=-1.85D-03 R= 8.24D-01 SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.4270D+00 4.0253D-01 Trust test= 8.24D-01 RLast= 1.34D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01859 0.02149 0.02150 0.02153 0.02153 Eigenvalues --- 0.02156 0.02157 0.02158 0.02197 0.05144 Eigenvalues --- 0.05472 0.06436 0.06597 0.09913 0.10458 Eigenvalues --- 0.13114 0.13459 0.15908 0.15996 0.16000 Eigenvalues --- 0.16000 0.16033 0.16091 0.21664 0.21997 Eigenvalues --- 0.22207 0.25517 0.33715 0.33779 0.36325 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.37292 0.41232 0.46433 0.46495 Eigenvalues --- 0.47083 0.70417 RFO step: Lambda=-3.85996127D-04 EMin= 1.85866589D-02 Quartic linear search produced a step of -0.12734. Iteration 1 RMS(Cart)= 0.02460404 RMS(Int)= 0.00027791 Iteration 2 RMS(Cart)= 0.00038102 RMS(Int)= 0.00001019 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92076 0.00038 -0.00290 0.00841 0.00551 2.92626 R2 2.86983 -0.00150 -0.00265 0.00414 0.00149 2.87133 R3 2.05946 -0.00098 0.00042 -0.00293 -0.00251 2.05695 R4 2.05034 -0.00063 0.00065 -0.00262 -0.00197 2.04837 R5 2.86145 -0.00120 -0.00132 0.00173 0.00041 2.86186 R6 2.05284 -0.00109 0.00020 -0.00282 -0.00261 2.05022 R7 2.05009 -0.00052 0.00115 -0.00348 -0.00232 2.04777 R8 2.49309 -0.00476 -0.00417 -0.00092 -0.00509 2.48800 R9 2.02952 0.00035 -0.00072 0.00217 0.00145 2.03097 R10 2.02868 -0.00008 -0.00019 0.00024 0.00005 2.02874 R11 2.03342 -0.00057 -0.00002 -0.00128 -0.00130 2.03212 R12 2.49670 -0.00711 -0.00542 -0.00258 -0.00800 2.48870 R13 2.02872 -0.00008 -0.00018 0.00021 0.00003 2.02875 R14 2.02868 -0.00003 0.00043 -0.00105 -0.00061 2.02806 R15 2.03329 0.00029 -0.00079 0.00214 0.00135 2.03464 A1 2.01500 -0.00146 -0.00486 0.00274 -0.00215 2.01285 A2 1.90640 0.00007 0.00030 -0.00185 -0.00156 1.90484 A3 1.88819 0.00059 0.00295 -0.00320 -0.00029 1.88790 A4 1.89241 0.00039 0.00197 -0.00436 -0.00237 1.89003 A5 1.90214 0.00005 0.00180 -0.00538 -0.00360 1.89854 A6 1.85306 0.00051 -0.00197 0.01314 0.01118 1.86424 A7 1.94527 0.00079 0.00011 0.00060 0.00070 1.94598 A8 1.90470 -0.00092 -0.00066 -0.00399 -0.00465 1.90005 A9 1.91484 -0.00033 0.00058 -0.00356 -0.00299 1.91186 A10 1.91386 0.00010 0.00115 -0.00064 0.00052 1.91437 A11 1.92699 -0.00068 0.00019 -0.00523 -0.00504 1.92194 A12 1.85593 0.00104 -0.00144 0.01336 0.01193 1.86786 A13 2.16992 -0.00156 0.00077 -0.00736 -0.00658 2.16334 A14 2.02359 0.00123 0.00110 0.00324 0.00434 2.02793 A15 2.08927 0.00032 -0.00185 0.00406 0.00221 2.09148 A16 2.12877 -0.00038 -0.00037 -0.00117 -0.00156 2.12720 A17 2.13303 -0.00078 -0.00074 -0.00277 -0.00354 2.12949 A18 2.02139 0.00116 0.00111 0.00397 0.00505 2.02644 A19 2.11728 -0.00031 -0.00024 -0.00114 -0.00139 2.11588 A20 2.15172 -0.00123 -0.00149 -0.00341 -0.00491 2.14680 A21 2.01417 0.00154 0.00173 0.00459 0.00631 2.02049 A22 2.21937 -0.00285 -0.00204 -0.00590 -0.00795 2.21143 A23 1.99647 0.00181 0.00168 0.00387 0.00555 2.00201 A24 2.06682 0.00105 0.00039 0.00215 0.00253 2.06935 D1 1.17113 -0.00030 0.00151 -0.00844 -0.00692 1.16421 D2 -2.99571 -0.00028 0.00257 -0.01152 -0.00893 -3.00465 D3 -0.96870 0.00026 0.00079 0.00027 0.00106 -0.96763 D4 -2.97468 -0.00077 0.00090 -0.01368 -0.01279 -2.98747 D5 -0.85833 -0.00075 0.00196 -0.01676 -0.01480 -0.87314 D6 1.16868 -0.00021 0.00018 -0.00497 -0.00480 1.16388 D7 -0.96484 0.00019 0.00032 -0.00084 -0.00053 -0.96537 D8 1.15151 0.00022 0.00138 -0.00392 -0.00254 1.14896 D9 -3.10466 0.00075 -0.00040 0.00786 0.00745 -3.09721 D10 0.51977 -0.00057 -0.00047 -0.01733 -0.01780 0.50197 D11 -2.65746 -0.00043 0.00048 -0.01338 -0.01289 -2.67034 D12 -1.62504 0.00006 0.00102 -0.01342 -0.01242 -1.63746 D13 1.48091 0.00020 0.00198 -0.00947 -0.00750 1.47341 D14 2.64828 -0.00078 0.00131 -0.02378 -0.02245 2.62583 D15 -0.52895 -0.00065 0.00227 -0.01982 -0.01754 -0.54649 D16 1.63717 0.00072 -0.00368 0.03841 0.03473 1.67190 D17 -1.47348 0.00074 -0.00476 0.04045 0.03569 -1.43779 D18 -0.47383 0.00130 -0.00369 0.04346 0.03977 -0.43406 D19 2.69870 0.00131 -0.00477 0.04550 0.04073 2.73943 D20 -2.51317 0.00037 -0.00273 0.03063 0.02790 -2.48527 D21 0.65936 0.00038 -0.00381 0.03267 0.02886 0.68822 D22 -3.10351 -0.00024 -0.00128 -0.00723 -0.00852 -3.11203 D23 0.03512 0.00015 0.00038 0.00570 0.00607 0.04119 D24 0.00605 -0.00024 -0.00012 -0.00937 -0.00949 -0.00344 D25 -3.13851 0.00015 0.00153 0.00356 0.00510 -3.13341 D26 3.11248 -0.00003 -0.00157 0.00122 -0.00035 3.11213 D27 0.00780 -0.00018 -0.00258 -0.00290 -0.00547 0.00232 D28 -0.02334 -0.00031 -0.00268 -0.00823 -0.01092 -0.03426 D29 -3.12803 -0.00046 -0.00369 -0.01235 -0.01604 3.13911 Item Value Threshold Converged? Maximum Force 0.007114 0.000450 NO RMS Force 0.001318 0.000300 NO Maximum Displacement 0.079324 0.001800 NO RMS Displacement 0.024641 0.001200 NO Predicted change in Energy=-2.410313D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013166 1.508740 -0.145771 2 6 0 0.713628 0.611657 0.904220 3 6 0 0.349358 1.021571 2.315879 4 6 0 -0.608415 0.457346 3.021378 5 6 0 1.648708 3.421048 0.175521 6 6 0 0.462882 2.959982 -0.164514 7 1 0 0.172681 1.088839 -1.137261 8 1 0 0.420854 -0.419390 0.735989 9 1 0 0.904284 1.843957 2.729173 10 1 0 -0.856507 0.792439 4.010668 11 1 0 1.881164 4.466636 0.102987 12 1 0 -0.276820 3.655761 -0.522266 13 1 0 2.437161 2.792226 0.542529 14 1 0 -1.180467 -0.371935 2.645306 15 1 0 -1.054203 1.476579 0.040336 16 1 0 1.787240 0.663042 0.766456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548511 0.000000 3 C 2.531813 1.514432 0.000000 4 C 3.394500 2.500794 1.316590 0.000000 5 C 2.536759 3.049271 3.467986 4.687968 0.000000 6 C 1.519440 2.592238 3.150027 4.190558 1.316962 7 H 1.088492 2.165172 3.458311 4.278221 3.056346 8 H 2.159027 1.084931 2.139517 2.655384 4.070714 9 H 3.028492 2.210287 1.074743 2.072760 3.092332 10 H 4.306438 3.485402 2.092588 1.073561 5.281481 11 H 3.507198 4.106820 4.371703 5.548821 1.073569 12 H 2.198985 3.504628 3.922514 4.785104 2.061469 13 H 2.827869 2.802904 3.261734 4.568577 1.073205 14 H 3.570968 2.754348 2.095411 1.075351 5.337677 15 H 1.083950 2.149328 2.712031 3.181851 3.332411 16 H 2.166726 1.083633 2.144004 3.296384 2.824003 6 7 8 9 10 6 C 0.000000 7 H 2.128763 0.000000 8 H 3.497546 2.417728 0.000000 9 H 3.132694 4.006839 3.054378 0.000000 10 H 4.885814 5.258161 3.718024 2.418327 0.000000 11 H 2.086405 3.983295 5.138720 3.837915 6.022004 12 H 1.076686 2.677566 4.321667 3.905059 5.392786 13 H 2.103766 3.294100 3.797025 2.833785 5.184148 14 H 4.658042 4.274656 2.492382 3.043583 1.823440 15 H 2.131665 1.744226 2.500885 3.346712 4.033692 16 H 2.810083 2.532241 1.743444 2.454878 4.187009 11 12 13 14 15 11 H 0.000000 12 H 2.388588 0.000000 13 H 1.818235 3.040587 0.000000 14 H 6.264881 5.203117 5.246029 0.000000 15 H 4.190554 2.381109 3.764671 3.196688 0.000000 16 H 3.862168 3.857138 2.237402 3.661766 3.043500 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 -0.563294 1.084306 -0.199513 2 6 0 0.505510 0.547352 0.783963 3 6 0 1.326185 -0.562083 0.160144 4 6 0 2.493015 -0.376072 -0.420645 5 6 0 -2.127633 -0.873262 0.195349 6 6 0 -1.667667 0.104197 -0.557906 7 1 0 -1.022039 1.975965 0.223938 8 1 0 1.157016 1.364767 1.074563 9 1 0 0.890948 -1.544485 0.183113 10 1 0 3.034703 -1.183274 -0.876200 11 1 0 -2.933344 -1.500145 -0.136914 12 1 0 -2.119005 0.267511 -1.521688 13 1 0 -1.729608 -1.100283 1.165817 14 1 0 2.963882 0.590009 -0.457415 15 1 0 -0.061071 1.392078 -1.109456 16 1 0 0.021818 0.191226 1.685892 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9700013 2.0025931 1.8322886 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6525409782 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) = -231.688324700 A.U. after 10 cycles Convg = 0.9748D-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 0.000299899 0.000674041 -0.000235418 2 6 0.000540893 0.000480283 0.000833899 3 6 -0.000059758 -0.000254711 -0.000974521 4 6 0.001147148 -0.000990644 0.000744020 5 6 -0.000570285 0.000064880 0.000746723 6 6 0.000332179 -0.000348137 0.000294004 7 1 0.000013546 0.000157232 0.000286884 8 1 -0.001109836 0.000781019 -0.000181724 9 1 -0.001084561 0.000499958 -0.000499064 10 1 0.000025378 0.000221434 -0.000149521 11 1 -0.000160574 -0.000065768 -0.000146695 12 1 0.000347999 -0.000339514 -0.000508241 13 1 -0.000113210 -0.000387362 -0.000266035 14 1 0.000079523 0.000257824 -0.000305992 15 1 0.000011595 -0.000139029 0.000327648 16 1 0.000300063 -0.000611506 0.000034035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147148 RMS 0.000503322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001202607 RMS 0.000401398 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.34D-04 DEPred=-2.41D-04 R= 1.39D+00 SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.4270D+00 3.1234D-01 Trust test= 1.39D+00 RLast= 1.04D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00754 0.02148 0.02151 0.02152 0.02155 Eigenvalues --- 0.02156 0.02157 0.02162 0.02398 0.05185 Eigenvalues --- 0.05552 0.06613 0.06953 0.09871 0.10438 Eigenvalues --- 0.13131 0.13429 0.15645 0.15965 0.15999 Eigenvalues --- 0.16004 0.16049 0.16054 0.21636 0.22016 Eigenvalues --- 0.23630 0.25331 0.33715 0.34273 0.37079 Eigenvalues --- 0.37166 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37258 0.38250 0.41884 0.46262 0.46473 Eigenvalues --- 0.46931 0.71695 RFO step: Lambda=-3.77889543D-04 EMin= 7.53758567D-03 Quartic linear search produced a step of 0.74748. Iteration 1 RMS(Cart)= 0.05001253 RMS(Int)= 0.00122940 Iteration 2 RMS(Cart)= 0.00170136 RMS(Int)= 0.00002154 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00002151 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92626 -0.00063 0.00412 0.00499 0.00911 2.93537 R2 2.87133 -0.00108 0.00111 0.00215 0.00326 2.87459 R3 2.05695 -0.00032 -0.00188 -0.00172 -0.00360 2.05335 R4 2.04837 0.00005 -0.00147 -0.00030 -0.00178 2.04659 R5 2.86186 -0.00120 0.00031 -0.00022 0.00009 2.86195 R6 2.05022 -0.00041 -0.00195 -0.00201 -0.00396 2.04626 R7 2.04777 0.00026 -0.00174 0.00008 -0.00166 2.04611 R8 2.48800 -0.00054 -0.00381 0.00133 -0.00248 2.48552 R9 2.03097 -0.00037 0.00108 -0.00166 -0.00057 2.03040 R10 2.02874 -0.00007 0.00004 -0.00004 0.00000 2.02873 R11 2.03212 -0.00013 -0.00097 -0.00054 -0.00151 2.03061 R12 2.48870 -0.00081 -0.00598 0.00182 -0.00416 2.48454 R13 2.02875 -0.00009 0.00002 -0.00012 -0.00010 2.02865 R14 2.02806 0.00005 -0.00046 -0.00025 -0.00071 2.02735 R15 2.03464 -0.00029 0.00101 -0.00109 -0.00008 2.03456 A1 2.01285 -0.00076 -0.00160 -0.00180 -0.00344 2.00942 A2 1.90484 0.00001 -0.00116 -0.00260 -0.00379 1.90105 A3 1.88790 0.00020 -0.00021 -0.00133 -0.00156 1.88635 A4 1.89003 0.00028 -0.00178 -0.00097 -0.00278 1.88725 A5 1.89854 0.00031 -0.00269 0.00222 -0.00048 1.89805 A6 1.86424 0.00001 0.00836 0.00510 0.01347 1.87771 A7 1.94598 0.00017 0.00052 -0.00136 -0.00086 1.94512 A8 1.90005 -0.00029 -0.00348 -0.00474 -0.00823 1.89182 A9 1.91186 -0.00011 -0.00223 -0.00035 -0.00258 1.90928 A10 1.91437 -0.00007 0.00038 -0.00304 -0.00269 1.91169 A11 1.92194 0.00008 -0.00377 0.00358 -0.00019 1.92175 A12 1.86786 0.00023 0.00891 0.00611 0.01504 1.88289 A13 2.16334 0.00001 -0.00492 -0.00007 -0.00499 2.15835 A14 2.02793 0.00010 0.00324 -0.00086 0.00238 2.03031 A15 2.09148 -0.00011 0.00166 0.00091 0.00256 2.09405 A16 2.12720 -0.00004 -0.00117 0.00058 -0.00067 2.12654 A17 2.12949 -0.00029 -0.00265 -0.00202 -0.00474 2.12475 A18 2.02644 0.00033 0.00378 0.00172 0.00543 2.03187 A19 2.11588 0.00002 -0.00104 0.00079 -0.00031 2.11557 A20 2.14680 -0.00041 -0.00367 -0.00220 -0.00594 2.14087 A21 2.02049 0.00040 0.00472 0.00152 0.00618 2.02667 A22 2.21143 -0.00052 -0.00594 -0.00010 -0.00604 2.20539 A23 2.00201 0.00016 0.00415 -0.00230 0.00184 2.00385 A24 2.06935 0.00036 0.00189 0.00224 0.00413 2.07348 D1 1.16421 0.00011 -0.00517 -0.00066 -0.00584 1.15836 D2 -3.00465 -0.00006 -0.00668 -0.00849 -0.01516 -3.01981 D3 -0.96763 -0.00002 0.00080 -0.00405 -0.00326 -0.97089 D4 -2.98747 -0.00004 -0.00956 -0.00523 -0.01479 -3.00226 D5 -0.87314 -0.00022 -0.01106 -0.01306 -0.02411 -0.89724 D6 1.16388 -0.00018 -0.00359 -0.00862 -0.01221 1.15167 D7 -0.96537 0.00008 -0.00040 -0.00130 -0.00171 -0.96707 D8 1.14896 -0.00010 -0.00190 -0.00913 -0.01102 1.13794 D9 -3.09721 -0.00005 0.00557 -0.00469 0.00088 -3.09633 D10 0.50197 -0.00035 -0.01331 -0.02440 -0.03771 0.46426 D11 -2.67034 -0.00041 -0.00963 -0.03064 -0.04027 -2.71061 D12 -1.63746 -0.00006 -0.00928 -0.01900 -0.02829 -1.66575 D13 1.47341 -0.00011 -0.00561 -0.02523 -0.03085 1.44256 D14 2.62583 -0.00039 -0.01678 -0.02569 -0.04247 2.58336 D15 -0.54649 -0.00044 -0.01311 -0.03192 -0.04502 -0.59151 D16 1.67190 0.00064 0.02596 0.06285 0.08881 1.76071 D17 -1.43779 0.00063 0.02667 0.06353 0.09020 -1.34759 D18 -0.43406 0.00094 0.02972 0.07172 0.10145 -0.33262 D19 2.73943 0.00093 0.03044 0.07240 0.10284 2.84227 D20 -2.48527 0.00066 0.02086 0.06397 0.08482 -2.40045 D21 0.68822 0.00066 0.02157 0.06464 0.08621 0.77444 D22 -3.11203 0.00015 -0.00637 0.01425 0.00788 -3.10415 D23 0.04119 -0.00020 0.00454 -0.01623 -0.01170 0.02949 D24 -0.00344 0.00016 -0.00709 0.01353 0.00643 0.00300 D25 -3.13341 -0.00019 0.00381 -0.01696 -0.01315 3.13663 D26 3.11213 -0.00011 -0.00026 -0.00903 -0.00929 3.10284 D27 0.00232 -0.00005 -0.00409 -0.00251 -0.00660 -0.00427 D28 -0.03426 0.00020 -0.00816 0.01781 0.00964 -0.02462 D29 3.13911 0.00026 -0.01199 0.02433 0.01234 -3.13174 Item Value Threshold Converged? Maximum Force 0.001203 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.161942 0.001800 NO RMS Displacement 0.050059 0.001200 NO Predicted change in Energy=-2.784498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004354 1.518951 -0.162589 2 6 0 0.692275 0.616637 0.898275 3 6 0 0.330737 1.042683 2.305906 4 6 0 -0.571106 0.432248 3.043472 5 6 0 1.649390 3.409477 0.203031 6 6 0 0.472941 2.966023 -0.181566 7 1 0 0.174195 1.095558 -1.148776 8 1 0 0.373264 -0.405364 0.736168 9 1 0 0.834160 1.913140 2.684444 10 1 0 -0.828830 0.779782 4.025984 11 1 0 1.906260 4.448575 0.120986 12 1 0 -0.240228 3.666662 -0.581128 13 1 0 2.409069 2.765190 0.601455 14 1 0 -1.094770 -0.437499 2.691372 15 1 0 -1.062677 1.500937 0.021886 16 1 0 1.765682 0.655497 0.761708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553332 0.000000 3 C 2.535118 1.514480 0.000000 4 C 3.433789 2.496398 1.315278 0.000000 5 C 2.532569 3.033049 3.429671 4.675746 0.000000 6 C 1.521167 2.594952 3.147535 4.232130 1.314761 7 H 1.086587 2.165223 3.458630 4.309338 3.059053 8 H 2.155655 1.082836 2.136053 2.630035 4.057800 9 H 2.991582 2.211663 1.074440 2.072852 3.010156 10 H 4.334134 3.481802 2.091025 1.073560 5.260403 11 H 3.504334 4.094104 4.342378 5.550599 1.073517 12 H 2.201740 3.515800 3.942872 4.869152 2.061966 13 H 2.814165 2.766182 3.192435 4.504166 1.072828 14 H 3.630546 2.742249 2.090836 1.074550 5.340550 15 H 1.083011 2.151721 2.714470 3.242486 3.321242 16 H 2.168445 1.082757 2.143251 3.273663 2.812481 6 7 8 9 10 6 C 0.000000 7 H 2.126825 0.000000 8 H 3.495486 2.417728 0.000000 9 H 3.074582 3.974616 3.063277 0.000000 10 H 4.917086 5.280522 3.697634 2.418628 0.000000 11 H 2.084203 3.981843 5.127304 3.761536 6.015793 12 H 1.076641 2.665436 4.323545 3.859160 5.468639 13 H 2.098105 3.293272 3.770286 2.746848 5.114023 14 H 4.721806 4.325190 2.445195 3.040776 1.825839 15 H 2.132134 1.750610 2.491207 3.295014 4.075236 16 H 2.810600 2.525160 1.750687 2.479176 4.171623 11 12 13 14 15 11 H 0.000000 12 H 2.389929 0.000000 13 H 1.821388 3.038080 0.000000 14 H 6.283851 5.318236 5.186700 0.000000 15 H 4.184851 2.393829 3.739954 3.299199 0.000000 16 H 3.849380 3.859274 2.211432 3.619452 3.043307 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 -0.584937 1.092428 -0.202925 2 6 0 0.507173 0.557174 0.763324 3 6 0 1.315817 -0.552749 0.124721 4 6 0 2.512231 -0.378060 -0.393000 5 6 0 -2.095367 -0.898332 0.208638 6 6 0 -1.689875 0.102999 -0.540702 7 1 0 -1.043262 1.973963 0.236968 8 1 0 1.162980 1.377824 1.025970 9 1 0 0.847376 -1.518673 0.080262 10 1 0 3.045827 -1.178832 -0.868994 11 1 0 -2.909989 -1.527341 -0.096613 12 1 0 -2.188081 0.284625 -1.477696 13 1 0 -1.649640 -1.129593 1.156691 14 1 0 3.004962 0.576542 -0.368315 15 1 0 -0.099942 1.399548 -1.121276 16 1 0 0.039514 0.201177 1.672678 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0125269 2.0082765 1.8226090 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7700876644 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) = -231.688690385 A.U. after 11 cycles Convg = 0.2521D-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 0.002831957 0.001866508 0.003192405 2 6 -0.001723468 0.004359324 0.000190826 3 6 0.000752481 -0.000446770 -0.002538730 4 6 -0.000654241 0.000081076 0.001158608 5 6 0.001761074 0.001179271 -0.000314945 6 6 -0.002099426 -0.002569205 -0.000489214 7 1 -0.001044585 -0.000456946 -0.000767413 8 1 0.000145732 -0.000873060 -0.000217174 9 1 -0.000709358 0.000227822 -0.000496826 10 1 0.000129953 -0.000445043 0.000083744 11 1 0.000126213 -0.000086936 0.000498995 12 1 0.000202412 -0.000349975 -0.000251697 13 1 0.000332080 0.000398352 0.000410991 14 1 -0.000138652 -0.000533820 0.000403188 15 1 -0.000716433 -0.000624355 -0.000526536 16 1 0.000804261 -0.001726242 -0.000336221 ------------------------------------------------------------------- Cartesian Forces: Max 0.004359324 RMS 0.001279650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002662744 RMS 0.000719711 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -3.66D-04 DEPred=-2.78D-04 R= 1.31D+00 SS= 1.41D+00 RLast= 2.51D-01 DXNew= 1.4270D+00 7.5408D-01 Trust test= 1.31D+00 RLast= 2.51D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00288 0.02148 0.02152 0.02154 0.02156 Eigenvalues --- 0.02157 0.02163 0.02199 0.02798 0.05235 Eigenvalues --- 0.05598 0.06640 0.08029 0.09926 0.10399 Eigenvalues --- 0.13134 0.13399 0.15814 0.15997 0.16003 Eigenvalues --- 0.16038 0.16048 0.16211 0.21639 0.22037 Eigenvalues --- 0.24429 0.27173 0.33717 0.34315 0.37097 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37243 Eigenvalues --- 0.37354 0.39885 0.45764 0.46419 0.46941 Eigenvalues --- 0.49475 0.73741 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-7.78319534D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58693 -0.58693 Iteration 1 RMS(Cart)= 0.09179034 RMS(Int)= 0.00391778 Iteration 2 RMS(Cart)= 0.00557648 RMS(Int)= 0.00007925 Iteration 3 RMS(Cart)= 0.00001026 RMS(Int)= 0.00007856 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007856 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93537 -0.00219 0.00535 0.00421 0.00956 2.94493 R2 2.87459 -0.00126 0.00192 0.00110 0.00301 2.87760 R3 2.05335 0.00071 -0.00211 -0.00096 -0.00307 2.05028 R4 2.04659 0.00063 -0.00104 -0.00051 -0.00155 2.04504 R5 2.86195 -0.00146 0.00005 -0.00265 -0.00259 2.85936 R6 2.04626 0.00081 -0.00232 -0.00056 -0.00288 2.04338 R7 2.04611 0.00078 -0.00097 -0.00062 -0.00159 2.04452 R8 2.48552 0.00179 -0.00146 0.00325 0.00179 2.48731 R9 2.03040 -0.00032 -0.00034 0.00038 0.00004 2.03044 R10 2.02873 -0.00010 0.00000 -0.00016 -0.00016 2.02857 R11 2.03061 0.00037 -0.00089 -0.00018 -0.00107 2.02953 R12 2.48454 0.00266 -0.00244 0.00363 0.00119 2.48573 R13 2.02865 -0.00009 -0.00006 -0.00019 -0.00025 2.02841 R14 2.02735 0.00015 -0.00042 -0.00052 -0.00094 2.02641 R15 2.03456 -0.00027 -0.00005 0.00075 0.00070 2.03525 A1 2.00942 0.00066 -0.00202 0.00765 0.00563 2.01504 A2 1.90105 -0.00006 -0.00222 -0.00282 -0.00505 1.89601 A3 1.88635 -0.00015 -0.00091 -0.00303 -0.00395 1.88240 A4 1.88725 -0.00011 -0.00163 -0.00410 -0.00574 1.88151 A5 1.89805 0.00010 -0.00028 -0.00070 -0.00099 1.89707 A6 1.87771 -0.00052 0.00790 0.00288 0.01079 1.88850 A7 1.94512 -0.00014 -0.00050 0.00130 0.00077 1.94589 A8 1.89182 0.00041 -0.00483 -0.00281 -0.00767 1.88415 A9 1.90928 0.00013 -0.00152 -0.00044 -0.00195 1.90732 A10 1.91169 -0.00020 -0.00158 -0.00447 -0.00609 1.90559 A11 1.92175 0.00047 -0.00011 0.00304 0.00293 1.92468 A12 1.88289 -0.00068 0.00882 0.00336 0.01220 1.89509 A13 2.15835 0.00121 -0.00293 -0.00008 -0.00301 2.15534 A14 2.03031 -0.00070 0.00140 -0.00126 0.00013 2.03044 A15 2.09405 -0.00051 0.00151 0.00150 0.00300 2.09705 A16 2.12654 0.00005 -0.00039 -0.00073 -0.00141 2.12513 A17 2.12475 0.00043 -0.00278 0.00014 -0.00293 2.12182 A18 2.03187 -0.00047 0.00319 0.00094 0.00384 2.03571 A19 2.11557 0.00006 -0.00018 -0.00041 -0.00082 2.11475 A20 2.14087 0.00054 -0.00348 0.00021 -0.00350 2.13736 A21 2.02667 -0.00060 0.00363 0.00077 0.00417 2.03083 A22 2.20539 0.00151 -0.00355 0.00268 -0.00087 2.20452 A23 2.00385 -0.00093 0.00108 -0.00252 -0.00144 2.00241 A24 2.07348 -0.00058 0.00242 -0.00008 0.00235 2.07583 D1 1.15836 0.00034 -0.00343 -0.00016 -0.00360 1.15476 D2 -3.01981 0.00027 -0.00890 -0.00673 -0.01562 -3.03543 D3 -0.97089 -0.00025 -0.00191 -0.00456 -0.00647 -0.97737 D4 -3.00226 0.00060 -0.00868 -0.00237 -0.01106 -3.01331 D5 -0.89724 0.00053 -0.01415 -0.00894 -0.02307 -0.92032 D6 1.15167 0.00001 -0.00716 -0.00676 -0.01393 1.13774 D7 -0.96707 -0.00013 -0.00100 -0.00212 -0.00313 -0.97021 D8 1.13794 -0.00020 -0.00647 -0.00869 -0.01515 1.12279 D9 -3.09633 -0.00071 0.00052 -0.00652 -0.00600 -3.10233 D10 0.46426 -0.00020 -0.02213 -0.04232 -0.06446 0.39981 D11 -2.71061 -0.00020 -0.02363 -0.03955 -0.06319 -2.77380 D12 -1.66575 -0.00048 -0.01660 -0.04076 -0.05737 -1.72311 D13 1.44256 -0.00049 -0.01810 -0.03799 -0.05609 1.38647 D14 2.58336 0.00013 -0.02492 -0.04157 -0.06649 2.51688 D15 -0.59151 0.00013 -0.02642 -0.03879 -0.06522 -0.65673 D16 1.76071 0.00062 0.05212 0.10666 0.15879 1.91950 D17 -1.34759 0.00050 0.05294 0.10123 0.15418 -1.19341 D18 -0.33262 0.00033 0.05954 0.11228 0.17182 -0.16080 D19 2.84227 0.00021 0.06036 0.10685 0.16721 3.00948 D20 -2.40045 0.00101 0.04979 0.10906 0.15885 -2.24160 D21 0.77444 0.00089 0.05060 0.10363 0.15424 0.92868 D22 -3.10415 -0.00039 0.00463 -0.03328 -0.02865 -3.13280 D23 0.02949 0.00026 -0.00687 0.02246 0.01559 0.04508 D24 0.00300 -0.00027 0.00378 -0.02771 -0.02393 -0.02093 D25 3.13663 0.00038 -0.00772 0.02803 0.02031 -3.12625 D26 3.10284 0.00035 -0.00545 0.02235 0.01690 3.11974 D27 -0.00427 0.00035 -0.00387 0.01952 0.01564 0.01137 D28 -0.02462 -0.00028 0.00566 -0.02735 -0.02168 -0.04630 D29 -3.13174 -0.00027 0.00724 -0.03018 -0.02294 3.12851 Item Value Threshold Converged? Maximum Force 0.002663 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.302430 0.001800 NO RMS Displacement 0.091756 0.001200 NO Predicted change in Energy=-3.102716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005233 1.539616 -0.192112 2 6 0 0.644274 0.622004 0.887104 3 6 0 0.284136 1.071327 2.286355 4 6 0 -0.517303 0.395753 3.082435 5 6 0 1.660983 3.400997 0.232395 6 6 0 0.502630 2.974870 -0.222450 7 1 0 0.172402 1.104151 -1.169843 8 1 0 0.279849 -0.384193 0.732213 9 1 0 0.700202 2.008285 2.608017 10 1 0 -0.760419 0.744718 4.068064 11 1 0 1.944283 4.433077 0.150476 12 1 0 -0.163050 3.678487 -0.693344 13 1 0 2.361351 2.752378 0.720937 14 1 0 -0.934732 -0.549502 2.789711 15 1 0 -1.073079 1.553167 -0.017021 16 1 0 1.718420 0.623364 0.757691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558390 0.000000 3 C 2.538863 1.513107 0.000000 4 C 3.506180 2.493978 1.316225 0.000000 5 C 2.534013 3.030700 3.397326 4.679653 0.000000 6 C 1.522761 2.605216 3.156789 4.314438 1.315389 7 H 1.084961 2.164754 3.458159 4.365706 3.075328 8 H 2.153297 1.081309 2.129298 2.601405 4.060174 9 H 2.925408 2.210530 1.074461 2.075488 2.916561 10 H 4.399008 3.479472 2.090994 1.073474 5.256554 11 H 3.505724 4.093522 4.315024 5.563792 1.073387 12 H 2.202478 3.534356 3.984452 5.015809 2.064241 13 H 2.811613 2.741251 3.096980 4.406473 1.072331 14 H 3.757613 2.735982 2.089520 1.073983 5.374388 15 H 1.082191 2.152628 2.716568 3.354865 3.309347 16 H 2.170858 1.081915 2.143515 3.233373 2.827451 6 7 8 9 10 6 C 0.000000 7 H 2.122780 0.000000 8 H 3.499188 2.417546 0.000000 9 H 2.997476 3.920237 3.069085 0.000000 10 H 4.997737 5.332450 3.672125 2.421106 0.000000 11 H 2.084180 3.995567 5.129800 3.669723 6.022201 12 H 1.077009 2.639467 4.328249 3.799179 5.624487 13 H 2.096264 3.329144 3.764420 2.621862 4.997940 14 H 4.853898 4.431522 2.394960 3.041101 1.827451 15 H 2.132205 1.755517 2.478937 3.200387 4.176034 16 H 2.822836 2.517283 1.756505 2.525566 4.137384 11 12 13 14 15 11 H 0.000000 12 H 2.392131 0.000000 13 H 1.823217 3.038168 0.000000 14 H 6.330908 5.532003 5.103568 0.000000 15 H 4.174495 2.408848 3.711872 3.509716 0.000000 16 H 3.864407 3.870298 2.224278 3.541742 3.042562 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 -0.623038 1.099844 -0.208272 2 6 0 0.515669 0.580963 0.720537 3 6 0 1.307349 -0.527090 0.061027 4 6 0 2.549437 -0.386196 -0.351059 5 6 0 -2.060392 -0.939673 0.233999 6 6 0 -1.734739 0.101300 -0.501238 7 1 0 -1.074136 1.973170 0.251024 8 1 0 1.175586 1.410485 0.934157 9 1 0 0.791671 -1.457905 -0.087721 10 1 0 3.082716 -1.189405 -0.823093 11 1 0 -2.875691 -1.581173 -0.041545 12 1 0 -2.307961 0.312629 -1.388202 13 1 0 -1.521524 -1.208961 1.121130 14 1 0 3.090982 0.529166 -0.201786 15 1 0 -0.174443 1.404168 -1.144908 16 1 0 0.087079 0.232936 1.650982 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0981355 1.9991935 1.7908797 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5473368418 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) = -231.688990858 A.U. after 12 cycles Convg = 0.5102D-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 0.005096994 0.002169849 0.005823745 2 6 -0.004083765 0.008363271 -0.001357374 3 6 -0.000650195 -0.001213157 -0.002099533 4 6 0.003098475 -0.000227777 0.001857805 5 6 -0.000753493 0.001573449 0.001823995 6 6 -0.001266990 -0.003629966 -0.000332656 7 1 -0.002062562 -0.001108321 -0.001716945 8 1 0.001323566 -0.002254527 -0.000568280 9 1 -0.000710211 -0.000162054 -0.000287576 10 1 -0.001045795 -0.000003267 -0.000308833 11 1 0.000803706 -0.000275923 -0.000310313 12 1 0.000429598 -0.000579147 -0.000294328 13 1 0.001323905 0.000363835 -0.000595312 14 1 -0.001487714 -0.000109615 0.000221026 15 1 -0.001584092 -0.000754248 -0.001456207 16 1 0.001568572 -0.002152402 -0.000399215 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363271 RMS 0.002186690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004184786 RMS 0.001059377 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.00D-04 DEPred=-3.10D-04 R= 9.68D-01 SS= 1.41D+00 RLast= 4.29D-01 DXNew= 1.4270D+00 1.2884D+00 Trust test= 9.68D-01 RLast= 4.29D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.02149 0.02154 0.02154 0.02157 Eigenvalues --- 0.02160 0.02186 0.02206 0.04155 0.05232 Eigenvalues --- 0.05639 0.06661 0.08023 0.09910 0.10445 Eigenvalues --- 0.13115 0.13413 0.15815 0.15998 0.16005 Eigenvalues --- 0.16036 0.16048 0.16278 0.21706 0.22047 Eigenvalues --- 0.24543 0.26870 0.33718 0.34319 0.37096 Eigenvalues --- 0.37230 0.37230 0.37230 0.37236 0.37243 Eigenvalues --- 0.37365 0.39976 0.45319 0.46424 0.46940 Eigenvalues --- 0.49988 0.70906 RFO step: Lambda=-3.88931836D-04 EMin= 2.07950817D-03 Quartic linear search produced a step of -0.04587. Iteration 1 RMS(Cart)= 0.03735575 RMS(Int)= 0.00071522 Iteration 2 RMS(Cart)= 0.00094424 RMS(Int)= 0.00004808 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00004808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94493 -0.00418 -0.00044 -0.00278 -0.00322 2.94171 R2 2.87760 -0.00223 -0.00014 -0.00322 -0.00336 2.87424 R3 2.05028 0.00165 0.00014 0.00137 0.00151 2.05179 R4 2.04504 0.00132 0.00007 0.00109 0.00116 2.04621 R5 2.85936 -0.00089 0.00012 -0.00322 -0.00310 2.85626 R6 2.04338 0.00173 0.00013 0.00174 0.00187 2.04525 R7 2.04452 0.00160 0.00007 0.00130 0.00137 2.04590 R8 2.48731 0.00090 -0.00008 0.00061 0.00052 2.48783 R9 2.03044 -0.00050 0.00000 0.00048 0.00048 2.03092 R10 2.02857 -0.00005 0.00001 -0.00012 -0.00011 2.02846 R11 2.02953 0.00061 0.00005 0.00033 0.00038 2.02992 R12 2.48573 0.00207 -0.00005 0.00092 0.00086 2.48659 R13 2.02841 -0.00003 0.00001 -0.00010 -0.00009 2.02831 R14 2.02641 0.00037 0.00004 0.00007 0.00011 2.02652 R15 2.03525 -0.00052 -0.00003 0.00049 0.00046 2.03571 A1 2.01504 -0.00005 -0.00026 0.00583 0.00556 2.02060 A2 1.89601 0.00033 0.00023 -0.00025 -0.00002 1.89599 A3 1.88240 0.00035 0.00018 0.00108 0.00125 1.88365 A4 1.88151 0.00017 0.00026 -0.00220 -0.00194 1.87957 A5 1.89707 0.00037 0.00005 0.00061 0.00064 1.89771 A6 1.88850 -0.00129 -0.00049 -0.00584 -0.00633 1.88217 A7 1.94589 0.00010 -0.00004 0.00521 0.00516 1.95105 A8 1.88415 0.00061 0.00035 -0.00017 0.00019 1.88434 A9 1.90732 0.00026 0.00009 0.00047 0.00055 1.90787 A10 1.90559 -0.00014 0.00028 -0.00227 -0.00199 1.90360 A11 1.92468 0.00040 -0.00013 0.00134 0.00119 1.92587 A12 1.89509 -0.00128 -0.00056 -0.00489 -0.00545 1.88964 A13 2.15534 0.00217 0.00014 0.00296 0.00309 2.15843 A14 2.03044 -0.00099 -0.00001 -0.00090 -0.00091 2.02953 A15 2.09705 -0.00117 -0.00014 -0.00206 -0.00220 2.09485 A16 2.12513 0.00016 0.00006 -0.00050 -0.00062 2.12451 A17 2.12182 0.00087 0.00013 0.00243 0.00238 2.12420 A18 2.03571 -0.00098 -0.00018 -0.00087 -0.00123 2.03448 A19 2.11475 0.00014 0.00004 -0.00051 -0.00061 2.11414 A20 2.13736 0.00100 0.00016 0.00207 0.00210 2.13946 A21 2.03083 -0.00111 -0.00019 -0.00095 -0.00128 2.02956 A22 2.20452 0.00227 0.00004 0.00390 0.00393 2.20845 A23 2.00241 -0.00133 0.00007 -0.00230 -0.00223 2.00018 A24 2.07583 -0.00094 -0.00011 -0.00172 -0.00183 2.07400 D1 1.15476 0.00050 0.00017 0.00728 0.00745 1.16221 D2 -3.03543 0.00078 0.00072 0.00751 0.00823 -3.02720 D3 -0.97737 -0.00025 0.00030 0.00184 0.00213 -0.97523 D4 -3.01331 0.00093 0.00051 0.00820 0.00871 -3.00460 D5 -0.92032 0.00122 0.00106 0.00843 0.00949 -0.91083 D6 1.13774 0.00019 0.00064 0.00275 0.00339 1.14113 D7 -0.97021 -0.00022 0.00014 0.00175 0.00189 -0.96831 D8 1.12279 0.00006 0.00069 0.00198 0.00267 1.12546 D9 -3.10233 -0.00097 0.00028 -0.00370 -0.00343 -3.10576 D10 0.39981 0.00001 0.00296 -0.02837 -0.02541 0.37439 D11 -2.77380 -0.00021 0.00290 -0.03284 -0.02995 -2.80374 D12 -1.72311 -0.00051 0.00263 -0.03028 -0.02765 -1.75076 D13 1.38647 -0.00073 0.00257 -0.03475 -0.03218 1.35429 D14 2.51688 0.00072 0.00305 -0.02250 -0.01945 2.49743 D15 -0.65673 0.00050 0.00299 -0.02698 -0.02399 -0.68071 D16 1.91950 0.00030 -0.00728 0.08061 0.07332 1.99282 D17 -1.19341 0.00033 -0.00707 0.08102 0.07394 -1.11947 D18 -0.16080 -0.00043 -0.00788 0.07906 0.07118 -0.08962 D19 3.00948 -0.00040 -0.00767 0.07947 0.07180 3.08128 D20 -2.24160 0.00098 -0.00729 0.08564 0.07836 -2.16324 D21 0.92868 0.00101 -0.00708 0.08605 0.07898 1.00765 D22 -3.13280 0.00083 0.00131 0.01405 0.01537 -3.11743 D23 0.04508 -0.00090 -0.00071 -0.02215 -0.02287 0.02221 D24 -0.02093 0.00081 0.00110 0.01365 0.01475 -0.00619 D25 -3.12625 -0.00092 -0.00093 -0.02255 -0.02349 3.13345 D26 3.11974 -0.00070 -0.00078 -0.01893 -0.01971 3.10003 D27 0.01137 -0.00047 -0.00072 -0.01428 -0.01500 -0.00363 D28 -0.04630 0.00076 0.00099 0.01178 0.01278 -0.03353 D29 3.12851 0.00099 0.00105 0.01643 0.01748 -3.13719 Item Value Threshold Converged? Maximum Force 0.004185 0.000450 NO RMS Force 0.001059 0.000300 NO Maximum Displacement 0.138793 0.001800 NO RMS Displacement 0.037260 0.001200 NO Predicted change in Energy=-2.039156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007313 1.552271 -0.196481 2 6 0 0.622919 0.628369 0.886331 3 6 0 0.260286 1.074180 2.284287 4 6 0 -0.487845 0.366987 3.104871 5 6 0 1.667176 3.404498 0.242919 6 6 0 0.517061 2.979494 -0.234633 7 1 0 0.166421 1.110707 -1.173061 8 1 0 0.249802 -0.375047 0.727243 9 1 0 0.626756 2.038239 2.586451 10 1 0 -0.744255 0.723840 4.084222 11 1 0 1.968177 4.429113 0.135146 12 1 0 -0.127536 3.680804 -0.737753 13 1 0 2.356128 2.757993 0.750259 14 1 0 -0.874550 -0.596175 2.828011 15 1 0 -1.076922 1.579151 -0.030101 16 1 0 1.698410 0.614072 0.762920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556686 0.000000 3 C 2.540549 1.511466 0.000000 4 C 3.540443 2.494802 1.316503 0.000000 5 C 2.535297 3.035019 3.402485 4.696951 0.000000 6 C 1.520983 2.606829 3.168772 4.357444 1.315845 7 H 1.085758 2.163825 3.458815 4.391115 3.085246 8 H 2.152656 1.082298 2.127147 2.597662 4.065523 9 H 2.895327 2.208655 1.074715 2.074651 2.905388 10 H 4.421968 3.479193 2.090839 1.073415 5.268447 11 H 3.505533 4.101177 4.334891 5.599302 1.073337 12 H 2.199564 3.538106 4.009691 5.086941 2.063747 13 H 2.817080 2.749151 3.095323 4.398783 1.072389 14 H 3.809918 2.740810 2.091309 1.074185 5.398931 15 H 1.082806 2.152509 2.720205 3.412390 3.307039 16 H 2.170290 1.082643 2.143469 3.213331 2.838636 6 7 8 9 10 6 C 0.000000 7 H 2.120368 0.000000 8 H 3.499940 2.413623 0.000000 9 H 2.975989 3.899507 3.069641 0.000000 10 H 5.033031 5.349582 3.669470 2.418808 0.000000 11 H 2.084195 3.996192 5.136472 3.677579 6.056529 12 H 1.077251 2.623223 4.328802 3.783822 5.689941 13 H 2.097914 3.347765 3.775325 2.623047 4.986528 14 H 4.909356 4.472767 2.392967 3.041777 1.826878 15 H 2.131567 1.752627 2.480455 3.155888 4.215434 16 H 2.825937 2.518265 1.754450 2.549894 4.124283 11 12 13 14 15 11 H 0.000000 12 H 2.390383 0.000000 13 H 1.822502 3.038807 0.000000 14 H 6.370726 5.618297 5.099488 0.000000 15 H 4.173994 2.412272 3.712744 3.597472 0.000000 16 H 3.875747 3.871814 2.242577 3.514174 3.043473 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 -0.637451 1.097827 -0.207655 2 6 0 0.518245 0.585005 0.700449 3 6 0 1.311902 -0.513750 0.031586 4 6 0 2.573169 -0.389767 -0.324804 5 6 0 -2.055363 -0.955970 0.238630 6 6 0 -1.753541 0.101953 -0.483277 7 1 0 -1.082658 1.971864 0.257877 8 1 0 1.175246 1.419679 0.907904 9 1 0 0.781840 -1.425557 -0.174945 10 1 0 3.100991 -1.183665 -0.818109 11 1 0 -2.888969 -1.582242 -0.016201 12 1 0 -2.357840 0.332676 -1.344706 13 1 0 -1.497502 -1.239041 1.109652 14 1 0 3.126502 0.511873 -0.138414 15 1 0 -0.207039 1.407776 -1.151660 16 1 0 0.107664 0.234850 1.639027 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1746696 1.9836345 1.7706584 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3418241681 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) = -231.689264436 A.U. after 11 cycles Convg = 0.2424D-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 0.003743495 0.001367355 0.005036574 2 6 -0.003122195 0.006492037 -0.001921446 3 6 -0.000829928 -0.000752857 -0.001034515 4 6 0.000544429 0.001242628 0.000324374 5 6 0.000076769 0.000701941 -0.000509767 6 6 -0.000729901 -0.002638075 0.000029437 7 1 -0.001726582 -0.000943965 -0.001237523 8 1 0.001349927 -0.001690839 -0.000540122 9 1 -0.000226547 -0.000453589 -0.000207123 10 1 -0.000099005 -0.000468887 0.000158240 11 1 0.000288082 -0.000000503 0.000580308 12 1 0.000351283 -0.000612135 -0.000007287 13 1 0.000715108 0.000302257 0.000213900 14 1 -0.000341606 -0.000493972 0.000519130 15 1 -0.001366641 -0.000524688 -0.001157969 16 1 0.001373311 -0.001526709 -0.000246209 ------------------------------------------------------------------- Cartesian Forces: Max 0.006492037 RMS 0.001647279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003991015 RMS 0.000851811 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -2.74D-04 DEPred=-2.04D-04 R= 1.34D+00 SS= 1.41D+00 RLast= 2.02D-01 DXNew= 2.1668D+00 6.0679D-01 Trust test= 1.34D+00 RLast= 2.02D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.01986 0.02150 0.02152 0.02156 Eigenvalues --- 0.02160 0.02165 0.02230 0.05134 0.05255 Eigenvalues --- 0.05930 0.06568 0.06654 0.09826 0.10452 Eigenvalues --- 0.13146 0.13454 0.15750 0.15919 0.16005 Eigenvalues --- 0.16014 0.16043 0.16048 0.21574 0.22047 Eigenvalues --- 0.24044 0.25708 0.33706 0.34307 0.36673 Eigenvalues --- 0.37123 0.37230 0.37230 0.37231 0.37241 Eigenvalues --- 0.37262 0.37978 0.41148 0.46249 0.46446 Eigenvalues --- 0.46947 0.69562 RFO step: Lambda=-2.93039736D-04 EMin= 1.89854205D-03 Quartic linear search produced a step of 0.65037. Iteration 1 RMS(Cart)= 0.04468547 RMS(Int)= 0.00095947 Iteration 2 RMS(Cart)= 0.00147578 RMS(Int)= 0.00003753 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00003752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94171 -0.00399 -0.00209 -0.01094 -0.01303 2.92868 R2 2.87424 -0.00187 -0.00218 -0.00600 -0.00818 2.86606 R3 2.05179 0.00122 0.00098 0.00296 0.00393 2.05572 R4 2.04621 0.00116 0.00076 0.00298 0.00373 2.04994 R5 2.85626 -0.00027 -0.00202 -0.00140 -0.00342 2.85284 R6 2.04525 0.00118 0.00122 0.00281 0.00402 2.04927 R7 2.04590 0.00141 0.00089 0.00338 0.00428 2.05018 R8 2.48783 0.00042 0.00034 0.00016 0.00050 2.48833 R9 2.03092 -0.00054 0.00031 -0.00041 -0.00010 2.03082 R10 2.02846 0.00001 -0.00007 0.00018 0.00010 2.02856 R11 2.02992 0.00043 0.00025 0.00068 0.00093 2.03084 R12 2.48659 0.00137 0.00056 0.00178 0.00234 2.48893 R13 2.02831 0.00002 -0.00006 0.00020 0.00014 2.02845 R14 2.02652 0.00038 0.00007 0.00075 0.00082 2.02735 R15 2.03571 -0.00061 0.00030 -0.00094 -0.00064 2.03507 A1 2.02060 -0.00110 0.00361 -0.00230 0.00129 2.02189 A2 1.89599 0.00045 -0.00001 0.00217 0.00216 1.89815 A3 1.88365 0.00064 0.00081 0.00598 0.00676 1.89041 A4 1.87957 0.00052 -0.00126 0.00226 0.00099 1.88056 A5 1.89771 0.00060 0.00042 0.00395 0.00433 1.90203 A6 1.88217 -0.00116 -0.00412 -0.01322 -0.01733 1.86484 A7 1.95105 -0.00055 0.00336 0.00260 0.00592 1.95697 A8 1.88434 0.00066 0.00012 0.00520 0.00529 1.88963 A9 1.90787 0.00038 0.00036 0.00180 0.00214 1.91001 A10 1.90360 0.00018 -0.00129 0.00307 0.00173 1.90533 A11 1.92587 0.00042 0.00078 -0.00014 0.00061 1.92648 A12 1.88964 -0.00111 -0.00354 -0.01296 -0.01650 1.87314 A13 2.15843 0.00178 0.00201 0.00655 0.00855 2.16698 A14 2.02953 -0.00092 -0.00059 -0.00251 -0.00311 2.02642 A15 2.09485 -0.00085 -0.00143 -0.00379 -0.00524 2.08962 A16 2.12451 0.00019 -0.00040 0.00059 0.00005 2.12455 A17 2.12420 0.00057 0.00155 0.00276 0.00417 2.12837 A18 2.03448 -0.00076 -0.00080 -0.00332 -0.00426 2.03022 A19 2.11414 0.00023 -0.00039 0.00104 0.00055 2.11469 A20 2.13946 0.00060 0.00136 0.00243 0.00370 2.14316 A21 2.02956 -0.00083 -0.00083 -0.00337 -0.00430 2.02526 A22 2.20845 0.00142 0.00256 0.00411 0.00667 2.21512 A23 2.00018 -0.00093 -0.00145 -0.00229 -0.00374 1.99643 A24 2.07400 -0.00049 -0.00119 -0.00174 -0.00293 2.07107 D1 1.16221 0.00037 0.00485 0.01477 0.01962 1.18184 D2 -3.02720 0.00069 0.00535 0.02350 0.02888 -2.99832 D3 -0.97523 -0.00006 0.00139 0.01195 0.01334 -0.96189 D4 -3.00460 0.00064 0.00567 0.01781 0.02348 -2.98113 D5 -0.91083 0.00096 0.00617 0.02654 0.03273 -0.87810 D6 1.14113 0.00021 0.00221 0.01499 0.01719 1.15833 D7 -0.96831 -0.00015 0.00123 0.00657 0.00778 -0.96053 D8 1.12546 0.00017 0.00174 0.01530 0.01704 1.14250 D9 -3.10576 -0.00058 -0.00223 0.00375 0.00150 -3.10426 D10 0.37439 -0.00015 -0.01653 -0.01417 -0.03070 0.34369 D11 -2.80374 -0.00014 -0.01948 -0.01144 -0.03092 -2.83467 D12 -1.75076 -0.00039 -0.01798 -0.01716 -0.03514 -1.78590 D13 1.35429 -0.00038 -0.02093 -0.01444 -0.03537 1.31892 D14 2.49743 0.00039 -0.01265 -0.00486 -0.01750 2.47992 D15 -0.68071 0.00040 -0.01560 -0.00214 -0.01773 -0.69844 D16 1.99282 0.00032 0.04769 0.03587 0.08356 2.07637 D17 -1.11947 0.00015 0.04809 0.02636 0.07444 -1.04503 D18 -0.08962 -0.00028 0.04629 0.02579 0.07209 -0.01753 D19 3.08128 -0.00045 0.04670 0.01628 0.06297 -3.13893 D20 -2.16324 0.00072 0.05096 0.03985 0.09081 -2.07243 D21 1.00765 0.00055 0.05136 0.03034 0.08170 1.08935 D22 -3.11743 -0.00025 0.00999 -0.01650 -0.00651 -3.12394 D23 0.02221 0.00002 -0.01487 0.00014 -0.01472 0.00748 D24 -0.00619 -0.00007 0.00959 -0.00662 0.00296 -0.00322 D25 3.13345 0.00020 -0.01527 0.01002 -0.00526 3.12820 D26 3.10003 0.00033 -0.01282 0.01964 0.00682 3.10686 D27 -0.00363 0.00033 -0.00976 0.01682 0.00706 0.00343 D28 -0.03353 0.00005 0.00831 0.00404 0.01235 -0.02118 D29 -3.13719 0.00005 0.01137 0.00122 0.01259 -3.12460 Item Value Threshold Converged? Maximum Force 0.003991 0.000450 NO RMS Force 0.000852 0.000300 NO Maximum Displacement 0.176832 0.001800 NO RMS Displacement 0.044522 0.001200 NO Predicted change in Energy=-2.000331D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012470 1.566554 -0.202208 2 6 0 0.596078 0.641823 0.882407 3 6 0 0.223485 1.080586 2.278019 4 6 0 -0.459308 0.341898 3.127730 5 6 0 1.679242 3.401687 0.250612 6 6 0 0.536729 2.979453 -0.250479 7 1 0 0.149301 1.114363 -1.178298 8 1 0 0.229012 -0.364892 0.715762 9 1 0 0.533181 2.069935 2.561176 10 1 0 -0.716866 0.699581 4.106537 11 1 0 1.993145 4.421687 0.135403 12 1 0 -0.082627 3.679221 -0.785700 13 1 0 2.353819 2.758479 0.781821 14 1 0 -0.797217 -0.647131 2.877600 15 1 0 -1.085617 1.610201 -0.049897 16 1 0 1.674828 0.615053 0.770145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549789 0.000000 3 C 2.538378 1.509659 0.000000 4 C 3.576022 2.499054 1.316767 0.000000 5 C 2.536661 3.031379 3.408389 4.713121 0.000000 6 C 1.516653 2.598359 3.177597 4.400123 1.317084 7 H 1.087840 2.160881 3.457277 4.416897 3.100703 8 H 2.152084 1.084428 2.128399 2.605941 4.062838 9 H 2.861367 2.204932 1.074664 2.071745 2.902710 10 H 4.451191 3.481691 2.091149 1.073469 5.283074 11 H 3.505461 4.098436 4.345740 5.622564 1.073409 12 H 2.192886 3.531148 4.029018 5.156990 2.062802 13 H 2.826362 2.753181 3.097137 4.388261 1.072825 14 H 3.873170 2.753810 2.094358 1.074675 5.424652 15 H 1.084781 2.152916 2.722762 3.478242 3.308198 16 H 2.167441 1.084906 2.144015 3.191764 2.834654 6 7 8 9 10 6 C 0.000000 7 H 2.118847 0.000000 8 H 3.494704 2.404581 0.000000 9 H 2.955104 3.878678 3.070253 0.000000 10 H 5.074732 5.371384 3.677655 2.414255 0.000000 11 H 2.085687 4.007988 5.134230 3.680572 6.080143 12 H 1.076911 2.605077 4.325085 3.764386 5.763202 13 H 2.101497 3.377141 3.778176 2.637219 4.972113 14 H 4.971560 4.522064 2.409637 3.041798 1.824932 15 H 2.132391 1.744754 2.493086 3.106375 4.270966 16 H 2.815552 2.524475 1.747465 2.574458 4.105954 11 12 13 14 15 11 H 0.000000 12 H 2.389250 0.000000 13 H 1.820495 3.039927 0.000000 14 H 6.403022 5.713820 5.091120 0.000000 15 H 4.173435 2.414174 3.720217 3.707960 0.000000 16 H 3.872297 3.859849 2.248430 3.485037 3.046777 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 -0.653024 1.095500 -0.206938 2 6 0 0.514099 0.586967 0.676841 3 6 0 1.316829 -0.492987 -0.007553 4 6 0 2.597758 -0.391951 -0.295451 5 6 0 -2.047944 -0.974534 0.244510 6 6 0 -1.771325 0.102906 -0.460696 7 1 0 -1.089843 1.974378 0.262274 8 1 0 1.163392 1.426722 0.898680 9 1 0 0.777629 -1.381422 -0.281137 10 1 0 3.127224 -1.179045 -0.797932 11 1 0 -2.885798 -1.599033 -0.000865 12 1 0 -2.406658 0.352243 -1.293715 13 1 0 -1.469069 -1.276215 1.095889 14 1 0 3.168453 0.484803 -0.049409 15 1 0 -0.244472 1.417603 -1.158822 16 1 0 0.120783 0.224558 1.620760 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2620290 1.9701154 1.7519943 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2326882521 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) = -231.689509228 A.U. after 11 cycles Convg = 0.2895D-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 0.001062545 -0.000392773 0.001273646 2 6 -0.000878003 0.001220760 -0.001647661 3 6 -0.000556953 -0.000179731 0.000654152 4 6 -0.000475210 0.000779992 -0.000552186 5 6 -0.000301980 -0.000290779 -0.000983113 6 6 0.000533205 -0.000051108 0.000225263 7 1 -0.000652059 -0.000342504 -0.000142628 8 1 0.000604132 -0.000248290 -0.000070335 9 1 0.000123415 -0.000200822 -0.000267526 10 1 0.000185044 -0.000210105 0.000122267 11 1 0.000023337 -0.000019387 0.000162240 12 1 0.000023943 -0.000096033 0.000267676 13 1 -0.000111852 0.000188836 0.000533815 14 1 0.000292983 -0.000271221 0.000236562 15 1 -0.000151100 0.000223291 0.000001097 16 1 0.000278553 -0.000110125 0.000186731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001647661 RMS 0.000527181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001569366 RMS 0.000300435 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 7 8 9 DE= -2.45D-04 DEPred=-2.00D-04 R= 1.22D+00 SS= 1.41D+00 RLast= 2.17D-01 DXNew= 2.1668D+00 6.5221D-01 Trust test= 1.22D+00 RLast= 2.17D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.01727 0.02152 0.02153 0.02157 Eigenvalues --- 0.02164 0.02165 0.02316 0.05159 0.05309 Eigenvalues --- 0.06156 0.06605 0.06771 0.09841 0.10494 Eigenvalues --- 0.13192 0.13492 0.15587 0.15977 0.16007 Eigenvalues --- 0.16025 0.16043 0.16153 0.21891 0.22078 Eigenvalues --- 0.23327 0.25789 0.33696 0.34322 0.35695 Eigenvalues --- 0.37141 0.37230 0.37231 0.37235 0.37241 Eigenvalues --- 0.37266 0.37620 0.40626 0.46073 0.46612 Eigenvalues --- 0.46954 0.70537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.70108388D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32846 -0.32846 Iteration 1 RMS(Cart)= 0.02765004 RMS(Int)= 0.00038924 Iteration 2 RMS(Cart)= 0.00054785 RMS(Int)= 0.00000522 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000522 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92868 -0.00157 -0.00428 -0.00240 -0.00668 2.92200 R2 2.86606 -0.00020 -0.00269 0.00010 -0.00259 2.86347 R3 2.05572 0.00017 0.00129 0.00002 0.00131 2.05703 R4 2.04994 0.00016 0.00123 -0.00001 0.00122 2.05115 R5 2.85284 0.00026 -0.00112 0.00033 -0.00079 2.85205 R6 2.04927 0.00004 0.00132 -0.00035 0.00097 2.05024 R7 2.05018 0.00026 0.00141 0.00017 0.00158 2.05175 R8 2.48833 -0.00029 0.00016 -0.00028 -0.00011 2.48822 R9 2.03082 -0.00022 -0.00003 -0.00037 -0.00040 2.03042 R10 2.02856 0.00000 0.00003 -0.00002 0.00001 2.02858 R11 2.03084 0.00010 0.00030 0.00011 0.00041 2.03126 R12 2.48893 -0.00049 0.00077 -0.00096 -0.00019 2.48874 R13 2.02845 -0.00003 0.00004 -0.00012 -0.00008 2.02837 R14 2.02735 0.00008 0.00027 -0.00005 0.00022 2.02756 R15 2.03507 -0.00021 -0.00021 -0.00025 -0.00046 2.03460 A1 2.02189 -0.00047 0.00042 0.00027 0.00068 2.02257 A2 1.89815 0.00008 0.00071 0.00006 0.00077 1.89891 A3 1.89041 0.00027 0.00222 0.00032 0.00253 1.89294 A4 1.88056 0.00032 0.00033 0.00161 0.00193 1.88249 A5 1.90203 0.00005 0.00142 -0.00165 -0.00024 1.90179 A6 1.86484 -0.00024 -0.00569 -0.00069 -0.00637 1.85846 A7 1.95697 -0.00060 0.00194 -0.00148 0.00044 1.95742 A8 1.88963 0.00043 0.00174 0.00280 0.00453 1.89416 A9 1.91001 0.00023 0.00070 0.00062 0.00132 1.91132 A10 1.90533 0.00011 0.00057 -0.00044 0.00011 1.90544 A11 1.92648 0.00016 0.00020 -0.00045 -0.00026 1.92623 A12 1.87314 -0.00031 -0.00542 -0.00097 -0.00638 1.86676 A13 2.16698 0.00033 0.00281 0.00054 0.00334 2.17032 A14 2.02642 -0.00044 -0.00102 -0.00223 -0.00326 2.02316 A15 2.08962 0.00011 -0.00172 0.00169 -0.00003 2.08958 A16 2.12455 0.00009 0.00002 0.00030 0.00031 2.12487 A17 2.12837 0.00008 0.00137 0.00014 0.00150 2.12987 A18 2.03022 -0.00016 -0.00140 -0.00038 -0.00179 2.02843 A19 2.11469 0.00005 0.00018 -0.00007 0.00010 2.11479 A20 2.14316 0.00013 0.00122 0.00062 0.00183 2.14499 A21 2.02526 -0.00017 -0.00141 -0.00046 -0.00187 2.02339 A22 2.21512 0.00017 0.00219 0.00070 0.00289 2.21801 A23 1.99643 -0.00009 -0.00123 -0.00022 -0.00145 1.99498 A24 2.07107 -0.00007 -0.00096 -0.00041 -0.00138 2.06969 D1 1.18184 0.00009 0.00644 0.00713 0.01357 1.19541 D2 -2.99832 0.00014 0.00949 0.00753 0.01702 -2.98130 D3 -0.96189 0.00013 0.00438 0.00828 0.01266 -0.94923 D4 -2.98113 0.00024 0.00771 0.00947 0.01718 -2.96395 D5 -0.87810 0.00029 0.01075 0.00986 0.02062 -0.85747 D6 1.15833 0.00029 0.00565 0.01062 0.01627 1.17459 D7 -0.96053 0.00014 0.00256 0.00886 0.01141 -0.94913 D8 1.14250 0.00019 0.00560 0.00925 0.01485 1.15735 D9 -3.10426 0.00019 0.00049 0.01001 0.01049 -3.09377 D10 0.34369 -0.00013 -0.01008 -0.01070 -0.02078 0.32291 D11 -2.83467 -0.00005 -0.01016 -0.00868 -0.01884 -2.85350 D12 -1.78590 -0.00016 -0.01154 -0.01220 -0.02374 -1.80964 D13 1.31892 -0.00008 -0.01162 -0.01018 -0.02180 1.29713 D14 2.47992 -0.00007 -0.00575 -0.01139 -0.01714 2.46278 D15 -0.69844 0.00001 -0.00582 -0.00937 -0.01519 -0.71363 D16 2.07637 0.00015 0.02744 0.01957 0.04701 2.12338 D17 -1.04503 0.00009 0.02445 0.01971 0.04416 -1.00087 D18 -0.01753 -0.00008 0.02368 0.01730 0.04097 0.02344 D19 -3.13893 -0.00014 0.02068 0.01744 0.03813 -3.10081 D20 -2.07243 0.00014 0.02983 0.01900 0.04883 -2.02360 D21 1.08935 0.00008 0.02683 0.01915 0.04598 1.13534 D22 -3.12394 -0.00027 -0.00214 -0.00052 -0.00266 -3.12660 D23 0.00748 0.00035 -0.00484 0.00699 0.00216 0.00964 D24 -0.00322 -0.00021 0.00097 -0.00072 0.00025 -0.00297 D25 3.12820 0.00041 -0.00173 0.00680 0.00507 3.13327 D26 3.10686 0.00015 0.00224 -0.00644 -0.00420 3.10265 D27 0.00343 0.00006 0.00232 -0.00855 -0.00623 -0.00280 D28 -0.02118 -0.00043 0.00406 -0.01478 -0.01072 -0.03190 D29 -3.12460 -0.00052 0.00413 -0.01688 -0.01274 -3.13735 Item Value Threshold Converged? Maximum Force 0.001569 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.105773 0.001800 NO RMS Displacement 0.027588 0.001200 NO Predicted change in Energy=-4.331549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016433 1.574464 -0.205044 2 6 0 0.581731 0.647957 0.878786 3 6 0 0.202274 1.084100 2.272915 4 6 0 -0.443109 0.329466 3.137627 5 6 0 1.686262 3.398308 0.254849 6 6 0 0.548612 2.979392 -0.259649 7 1 0 0.134280 1.115884 -1.180697 8 1 0 0.218218 -0.360153 0.709469 9 1 0 0.477208 2.087230 2.542334 10 1 0 -0.704077 0.687544 4.115394 11 1 0 2.012683 4.413048 0.128863 12 1 0 -0.055612 3.678884 -0.811767 13 1 0 2.343222 2.760053 0.813629 14 1 0 -0.742656 -0.676192 2.904562 15 1 0 -1.089794 1.631567 -0.054109 16 1 0 1.661906 0.616947 0.773466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546254 0.000000 3 C 2.535462 1.509240 0.000000 4 C 3.592425 2.500819 1.316707 0.000000 5 C 2.537140 3.028814 3.410333 4.718306 0.000000 6 C 1.515283 2.594748 3.182132 4.421211 1.316984 7 H 1.088536 2.158851 3.454428 4.427162 3.111092 8 H 2.152705 1.084941 2.128494 2.609383 4.060524 9 H 2.838080 2.202232 1.074451 2.071494 2.900573 10 H 4.463817 3.482887 2.091281 1.073477 5.288267 11 H 3.505192 4.097062 4.353899 5.635531 1.073369 12 H 2.190487 3.528554 4.039143 5.192925 2.061678 13 H 2.830422 2.751007 3.085772 4.367190 1.072941 14 H 3.906725 2.758830 2.095352 1.074894 5.433431 15 H 1.085424 2.152156 2.717388 3.507256 3.305043 16 H 2.165904 1.085741 2.144087 3.178521 2.829403 6 7 8 9 10 6 C 0.000000 7 H 2.119590 0.000000 8 H 3.492980 2.399679 0.000000 9 H 2.941456 3.862910 3.068575 0.000000 10 H 5.095370 5.379117 3.680845 2.414347 0.000000 11 H 2.085621 4.014304 5.132315 3.686727 6.095293 12 H 1.076666 2.596370 4.324692 3.750634 5.800477 13 H 2.102537 3.400008 3.776529 2.631182 4.948027 14 H 5.004289 4.546416 2.416939 3.042331 1.824111 15 H 2.131491 1.741690 2.502178 3.066699 4.292402 16 H 2.808540 2.530086 1.744435 2.587303 4.095283 11 12 13 14 15 11 H 0.000000 12 H 2.387808 0.000000 13 H 1.819493 3.039830 0.000000 14 H 6.418471 5.766266 5.069756 0.000000 15 H 4.170789 2.415592 3.716456 3.768288 0.000000 16 H 3.866386 3.852050 2.249157 3.463481 3.047324 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 -0.660496 1.094126 -0.207258 2 6 0 0.512022 0.588892 0.665004 3 6 0 1.318813 -0.480528 -0.030146 4 6 0 2.608641 -0.393474 -0.280111 5 6 0 -2.042594 -0.984101 0.248656 6 6 0 -1.781414 0.103131 -0.447159 7 1 0 -1.090611 1.977736 0.260873 8 1 0 1.157998 1.429720 0.894827 9 1 0 0.773077 -1.351497 -0.343245 10 1 0 3.139110 -1.174970 -0.790227 11 1 0 -2.887527 -1.603511 0.015119 12 1 0 -2.434120 0.361463 -1.263522 13 1 0 -1.441057 -1.304090 1.077488 14 1 0 3.188930 0.463712 0.009536 15 1 0 -0.262896 1.415554 -1.164724 16 1 0 0.127267 0.217600 1.609958 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3092011 1.9645111 1.7438744 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2248543297 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) = -231.689558046 A.U. after 10 cycles Convg = 0.9519D-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 -0.000378712 -0.000759829 0.000015401 2 6 0.000296451 -0.000758490 -0.000843846 3 6 -0.000414543 0.000006032 0.000896242 4 6 -0.000365731 0.000302178 -0.000450474 5 6 -0.000103709 -0.000294376 -0.000255490 6 6 0.000566036 0.000416527 -0.000046405 7 1 -0.000136288 0.000147362 0.000157723 8 1 0.000178673 0.000174667 -0.000100127 9 1 0.000078969 0.000066429 -0.000031040 10 1 0.000227024 -0.000050379 0.000085267 11 1 -0.000186174 0.000108865 0.000253343 12 1 0.000074906 -0.000042677 -0.000203826 13 1 -0.000048271 -0.000054801 -0.000033704 14 1 0.000181714 0.000002681 -0.000030581 15 1 0.000109050 0.000297445 0.000350741 16 1 -0.000079396 0.000438367 0.000236777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000896242 RMS 0.000324254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000601649 RMS 0.000172160 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 7 8 9 10 DE= -4.88D-05 DEPred=-4.33D-05 R= 1.13D+00 SS= 1.41D+00 RLast= 1.30D-01 DXNew= 2.1668D+00 3.8901D-01 Trust test= 1.13D+00 RLast= 1.30D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00162 0.01284 0.02151 0.02154 0.02159 Eigenvalues --- 0.02161 0.02179 0.02650 0.05154 0.05384 Eigenvalues --- 0.05909 0.06600 0.07287 0.09874 0.10510 Eigenvalues --- 0.13224 0.13580 0.15638 0.16002 0.16008 Eigenvalues --- 0.16041 0.16044 0.16139 0.21843 0.22035 Eigenvalues --- 0.23570 0.26344 0.33693 0.34316 0.36553 Eigenvalues --- 0.37181 0.37230 0.37231 0.37238 0.37245 Eigenvalues --- 0.37332 0.37740 0.40315 0.45958 0.46570 Eigenvalues --- 0.46968 0.70647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-5.51159999D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01094 0.09303 -0.10397 Iteration 1 RMS(Cart)= 0.00859686 RMS(Int)= 0.00003562 Iteration 2 RMS(Cart)= 0.00005165 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92200 -0.00024 -0.00143 -0.00091 -0.00234 2.91965 R2 2.86347 0.00025 -0.00088 0.00060 -0.00028 2.86319 R3 2.05703 -0.00022 0.00042 -0.00035 0.00008 2.05711 R4 2.05115 -0.00004 0.00040 0.00001 0.00041 2.05156 R5 2.85205 0.00060 -0.00036 0.00129 0.00092 2.85297 R6 2.05024 -0.00021 0.00043 -0.00036 0.00007 2.05031 R7 2.05175 -0.00011 0.00046 -0.00013 0.00033 2.05209 R8 2.48822 -0.00043 0.00005 -0.00068 -0.00063 2.48759 R9 2.03042 0.00007 -0.00001 0.00007 0.00005 2.03047 R10 2.02858 0.00001 0.00001 0.00000 0.00001 2.02859 R11 2.03126 -0.00005 0.00010 -0.00001 0.00009 2.03135 R12 2.48874 -0.00038 0.00024 -0.00055 -0.00031 2.48843 R13 2.02837 0.00002 0.00001 0.00001 0.00002 2.02840 R14 2.02756 -0.00001 0.00009 -0.00005 0.00004 2.02761 R15 2.03460 0.00003 -0.00007 0.00000 -0.00007 2.03453 A1 2.02257 -0.00031 0.00014 -0.00090 -0.00076 2.02181 A2 1.89891 0.00017 0.00023 0.00106 0.00129 1.90020 A3 1.89294 0.00007 0.00073 0.00017 0.00090 1.89384 A4 1.88249 -0.00002 0.00012 -0.00037 -0.00025 1.88224 A5 1.90179 0.00006 0.00045 -0.00052 -0.00007 1.90172 A6 1.85846 0.00006 -0.00187 0.00069 -0.00118 1.85729 A7 1.95742 -0.00027 0.00062 -0.00147 -0.00085 1.95656 A8 1.89416 0.00005 0.00060 0.00110 0.00169 1.89585 A9 1.91132 0.00005 0.00024 0.00006 0.00029 1.91162 A10 1.90544 0.00012 0.00018 0.00045 0.00062 1.90606 A11 1.92623 0.00000 0.00006 -0.00059 -0.00053 1.92570 A12 1.86676 0.00007 -0.00179 0.00058 -0.00120 1.86556 A13 2.17032 -0.00016 0.00093 -0.00020 0.00073 2.17104 A14 2.02316 0.00001 -0.00036 -0.00065 -0.00101 2.02215 A15 2.08958 0.00015 -0.00054 0.00084 0.00029 2.08988 A16 2.12487 0.00002 0.00001 0.00023 0.00023 2.12510 A17 2.12987 -0.00011 0.00045 -0.00037 0.00008 2.12995 A18 2.02843 0.00009 -0.00046 0.00016 -0.00030 2.02813 A19 2.11479 0.00000 0.00006 -0.00005 0.00001 2.11480 A20 2.14499 -0.00007 0.00040 0.00009 0.00049 2.14548 A21 2.02339 0.00008 -0.00047 -0.00001 -0.00048 2.02290 A22 2.21801 -0.00027 0.00073 -0.00024 0.00049 2.21849 A23 1.99498 0.00012 -0.00041 0.00004 -0.00037 1.99462 A24 2.06969 0.00015 -0.00032 0.00024 -0.00008 2.06961 D1 1.19541 0.00010 0.00219 0.00726 0.00945 1.20486 D2 -2.98130 0.00011 0.00319 0.00763 0.01082 -2.97047 D3 -0.94923 0.00025 0.00153 0.00898 0.01050 -0.93873 D4 -2.96395 -0.00001 0.00263 0.00697 0.00960 -2.95435 D5 -0.85747 0.00000 0.00363 0.00734 0.01097 -0.84650 D6 1.17459 0.00014 0.00197 0.00868 0.01065 1.18524 D7 -0.94913 0.00019 0.00093 0.00844 0.00938 -0.93975 D8 1.15735 0.00020 0.00193 0.00881 0.01075 1.16810 D9 -3.09377 0.00034 0.00027 0.01016 0.01043 -3.08334 D10 0.32291 -0.00008 -0.00342 -0.00493 -0.00835 0.31456 D11 -2.85350 -0.00003 -0.00342 -0.00362 -0.00704 -2.86054 D12 -1.80964 -0.00007 -0.00391 -0.00541 -0.00932 -1.81897 D13 1.29713 -0.00002 -0.00392 -0.00409 -0.00801 1.28912 D14 2.46278 -0.00016 -0.00201 -0.00576 -0.00777 2.45501 D15 -0.71363 -0.00011 -0.00201 -0.00445 -0.00646 -0.72009 D16 2.12338 0.00001 0.00920 0.00237 0.01157 2.13495 D17 -1.00087 -0.00001 0.00822 0.00245 0.01067 -0.99019 D18 0.02344 0.00004 0.00794 0.00163 0.00957 0.03302 D19 -3.10081 0.00002 0.00697 0.00171 0.00868 -3.09213 D20 -2.02360 -0.00011 0.00998 0.00100 0.01097 -2.01263 D21 1.13534 -0.00013 0.00900 0.00108 0.01007 1.14541 D22 -3.12660 -0.00022 -0.00071 -0.00404 -0.00475 -3.13135 D23 0.00964 0.00012 -0.00151 0.00164 0.00013 0.00977 D24 -0.00297 -0.00020 0.00031 -0.00414 -0.00383 -0.00680 D25 3.13327 0.00014 -0.00049 0.00154 0.00105 3.13432 D26 3.10265 0.00031 0.00066 0.00713 0.00779 3.11045 D27 -0.00280 0.00026 0.00067 0.00577 0.00643 0.00364 D28 -0.03190 0.00004 0.00117 0.00282 0.00398 -0.02791 D29 -3.13735 -0.00001 0.00117 0.00145 0.00262 -3.13473 Item Value Threshold Converged? Maximum Force 0.000602 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.037140 0.001800 NO RMS Displacement 0.008585 0.001200 NO Predicted change in Energy=-1.310866D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018550 1.576674 -0.204594 2 6 0 0.578882 0.650985 0.878569 3 6 0 0.194388 1.085576 2.272332 4 6 0 -0.440442 0.325533 3.139610 5 6 0 1.689722 3.395723 0.253757 6 6 0 0.552869 2.978686 -0.263598 7 1 0 0.126170 1.116137 -1.180279 8 1 0 0.220242 -0.358659 0.707769 9 1 0 0.457554 2.092740 2.538552 10 1 0 -0.701517 0.681538 4.118111 11 1 0 2.017343 4.410358 0.129956 12 1 0 -0.046611 3.678043 -0.820961 13 1 0 2.343677 2.757275 0.815875 14 1 0 -0.727211 -0.684667 2.909912 15 1 0 -1.091444 1.639215 -0.050968 16 1 0 1.659646 0.623342 0.776586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545014 0.000000 3 C 2.534105 1.509729 0.000000 4 C 3.595421 2.501449 1.316376 0.000000 5 C 2.537167 3.026209 3.412835 4.721420 0.000000 6 C 1.515137 2.592955 3.184857 4.428060 1.316818 7 H 1.088576 2.158743 3.453420 4.428041 3.114107 8 H 2.152892 1.084978 2.129400 2.611220 4.057202 9 H 2.831581 2.202026 1.074480 2.071398 2.904529 10 H 4.466933 3.483531 2.091122 1.073482 5.293208 11 H 3.505217 4.094200 4.355125 5.637776 1.073381 12 H 2.190079 3.527424 4.043195 5.203898 2.061450 13 H 2.831129 2.748616 3.087926 4.366284 1.072962 14 H 3.913568 2.759746 2.095141 1.074943 5.435651 15 H 1.085639 2.151888 2.712490 3.511317 3.303492 16 H 2.165156 1.085917 2.144271 3.175365 2.821409 6 7 8 9 10 6 C 0.000000 7 H 2.119307 0.000000 8 H 3.491715 2.397624 0.000000 9 H 2.940414 3.859180 3.068785 0.000000 10 H 5.103895 5.380230 3.682673 2.414527 0.000000 11 H 2.085486 4.018101 5.129031 3.688581 6.099318 12 H 1.076629 2.592744 4.324719 3.748826 5.813981 13 H 2.102683 3.405187 3.772229 2.639447 4.948399 14 H 5.012976 4.549815 2.419376 3.042296 1.823985 15 H 2.131469 1.741131 2.507529 3.051343 4.295393 16 H 2.802603 2.534505 1.743831 2.590112 4.091976 11 12 13 14 15 11 H 0.000000 12 H 2.387558 0.000000 13 H 1.819247 3.039822 0.000000 14 H 6.420281 5.780646 5.065798 0.000000 15 H 4.168515 2.416896 3.715041 3.781521 0.000000 16 H 3.858441 3.846383 2.241230 3.458187 3.047185 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 -0.661292 1.093322 -0.207277 2 6 0 0.510295 0.586532 0.663134 3 6 0 1.320277 -0.477172 -0.038111 4 6 0 2.612233 -0.392075 -0.275714 5 6 0 -2.042212 -0.985556 0.249390 6 6 0 -1.784716 0.104428 -0.443172 7 1 0 -1.089012 1.979065 0.259106 8 1 0 1.154182 1.426840 0.900768 9 1 0 0.773918 -1.342438 -0.365699 10 1 0 3.145245 -1.171144 -0.786902 11 1 0 -2.885483 -1.606740 0.014505 12 1 0 -2.442190 0.366498 -1.254453 13 1 0 -1.437536 -1.308562 1.074788 14 1 0 3.193298 0.459222 0.029503 15 1 0 -0.265174 1.412550 -1.166338 16 1 0 0.125244 0.207836 1.605227 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3309980 1.9618467 1.7416897 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2284075453 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) = -231.689573771 A.U. after 9 cycles Convg = 0.7819D-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 -0.000531890 -0.000630315 -0.000656932 2 6 0.000469874 -0.001072623 -0.000350049 3 6 -0.000099298 0.000186693 0.000448278 4 6 -0.000253626 -0.000147360 -0.000080497 5 6 0.000011109 -0.000125209 0.000108278 6 6 0.000317914 0.000447613 -0.000114256 7 1 -0.000048786 0.000087024 0.000191327 8 1 0.000032570 0.000239408 -0.000042256 9 1 0.000133215 0.000070398 0.000015839 10 1 0.000041801 0.000052321 -0.000002357 11 1 -0.000049061 0.000025607 -0.000052601 12 1 -0.000024565 0.000038802 -0.000071614 13 1 -0.000147165 -0.000026172 0.000037046 14 1 0.000123801 0.000058410 -0.000065342 15 1 0.000227878 0.000327587 0.000388035 16 1 -0.000203771 0.000467817 0.000247100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072623 RMS 0.000292653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000378161 RMS 0.000134690 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= -1.57D-05 DEPred=-1.31D-05 R= 1.20D+00 SS= 1.41D+00 RLast= 4.63D-02 DXNew= 2.1668D+00 1.3901D-01 Trust test= 1.20D+00 RLast= 4.63D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.00745 0.02148 0.02153 0.02155 Eigenvalues --- 0.02170 0.02189 0.03325 0.05187 0.05283 Eigenvalues --- 0.05845 0.06606 0.07250 0.09894 0.10512 Eigenvalues --- 0.13248 0.13703 0.15746 0.15990 0.16008 Eigenvalues --- 0.16022 0.16061 0.16095 0.21555 0.22068 Eigenvalues --- 0.24128 0.25884 0.33707 0.34340 0.37068 Eigenvalues --- 0.37176 0.37225 0.37230 0.37241 0.37253 Eigenvalues --- 0.37271 0.39020 0.41990 0.45002 0.46721 Eigenvalues --- 0.46979 0.70239 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-3.69388916D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82965 -0.56293 -0.47575 0.20903 Iteration 1 RMS(Cart)= 0.00811818 RMS(Int)= 0.00002921 Iteration 2 RMS(Cart)= 0.00004304 RMS(Int)= 0.00000480 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000480 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91965 0.00030 -0.00100 -0.00002 -0.00102 2.91863 R2 2.86319 0.00038 0.00079 0.00034 0.00113 2.86432 R3 2.05711 -0.00021 -0.00041 -0.00002 -0.00043 2.05668 R4 2.05156 -0.00015 -0.00012 0.00009 -0.00003 2.05153 R5 2.85297 0.00037 0.00127 0.00072 0.00199 2.85497 R6 2.05031 -0.00023 -0.00052 0.00000 -0.00052 2.04979 R7 2.05209 -0.00024 -0.00020 -0.00017 -0.00037 2.05172 R8 2.48759 -0.00003 -0.00065 0.00051 -0.00014 2.48745 R9 2.03047 0.00010 -0.00004 0.00022 0.00018 2.03065 R10 2.02859 0.00001 -0.00001 0.00002 0.00001 2.02860 R11 2.03135 -0.00007 -0.00001 -0.00006 -0.00007 2.03128 R12 2.48843 -0.00016 -0.00080 0.00072 -0.00008 2.48835 R13 2.02840 0.00002 -0.00003 0.00009 0.00006 2.02846 R14 2.02761 -0.00005 -0.00008 -0.00003 -0.00011 2.02749 R15 2.03453 0.00008 -0.00005 0.00005 0.00000 2.03454 A1 2.02181 -0.00009 -0.00072 -0.00094 -0.00165 2.02017 A2 1.90020 0.00002 0.00082 0.00071 0.00153 1.90174 A3 1.89384 0.00003 0.00001 0.00054 0.00055 1.89439 A4 1.88224 0.00002 0.00010 0.00041 0.00051 1.88275 A5 1.90172 -0.00009 -0.00103 -0.00069 -0.00171 1.90001 A6 1.85729 0.00013 0.00095 0.00004 0.00098 1.85827 A7 1.95656 -0.00006 -0.00183 -0.00002 -0.00184 1.95473 A8 1.89585 -0.00005 0.00150 -0.00013 0.00138 1.89724 A9 1.91162 0.00002 0.00015 0.00022 0.00036 1.91198 A10 1.90606 0.00005 0.00018 0.00068 0.00088 1.90694 A11 1.92570 -0.00010 -0.00064 -0.00105 -0.00168 1.92402 A12 1.86556 0.00015 0.00075 0.00034 0.00108 1.86664 A13 2.17104 -0.00025 -0.00029 0.00009 -0.00020 2.17084 A14 2.02215 0.00007 -0.00105 0.00007 -0.00098 2.02117 A15 2.08988 0.00017 0.00133 -0.00015 0.00119 2.09106 A16 2.12510 -0.00001 0.00027 0.00002 0.00028 2.12538 A17 2.12995 -0.00011 -0.00040 -0.00016 -0.00058 2.12938 A18 2.02813 0.00012 0.00016 0.00014 0.00029 2.02842 A19 2.11480 -0.00003 -0.00008 0.00001 -0.00008 2.11472 A20 2.14548 -0.00010 0.00012 -0.00007 0.00004 2.14552 A21 2.02290 0.00012 0.00000 0.00005 0.00004 2.02295 A22 2.21849 -0.00023 -0.00022 0.00019 -0.00003 2.21846 A23 1.99462 0.00011 0.00009 -0.00039 -0.00030 1.99432 A24 2.06961 0.00012 0.00018 0.00023 0.00041 2.07002 D1 1.20486 0.00001 0.00736 0.00552 0.01289 1.21775 D2 -2.97047 0.00000 0.00748 0.00627 0.01375 -2.95673 D3 -0.93873 0.00016 0.00930 0.00672 0.01603 -0.92270 D4 -2.95435 -0.00002 0.00764 0.00596 0.01360 -2.94075 D5 -0.84650 -0.00003 0.00776 0.00671 0.01446 -0.83204 D6 1.18524 0.00014 0.00958 0.00716 0.01674 1.20198 D7 -0.93975 0.00017 0.00919 0.00667 0.01587 -0.92388 D8 1.16810 0.00016 0.00932 0.00742 0.01674 1.18484 D9 -3.08334 0.00032 0.01114 0.00787 0.01901 -3.06433 D10 0.31456 -0.00008 -0.00606 -0.00521 -0.01126 0.30329 D11 -2.86054 -0.00005 -0.00440 -0.00407 -0.00847 -2.86902 D12 -1.81897 -0.00006 -0.00672 -0.00581 -0.01253 -1.83150 D13 1.28912 -0.00002 -0.00507 -0.00468 -0.00974 1.27938 D14 2.45501 -0.00018 -0.00736 -0.00571 -0.01307 2.44194 D15 -0.72009 -0.00014 -0.00570 -0.00458 -0.01028 -0.73037 D16 2.13495 -0.00004 0.00467 -0.00272 0.00194 2.13690 D17 -0.99019 -0.00004 0.00507 -0.00348 0.00160 -0.98860 D18 0.03302 0.00002 0.00380 -0.00301 0.00079 0.03381 D19 -3.09213 0.00003 0.00420 -0.00376 0.00045 -3.09168 D20 -2.01263 -0.00013 0.00314 -0.00321 -0.00006 -2.01269 D21 1.14541 -0.00013 0.00355 -0.00396 -0.00041 1.14500 D22 -3.13135 -0.00001 -0.00329 0.00214 -0.00115 -3.13250 D23 0.00977 0.00006 0.00376 -0.00109 0.00267 0.01244 D24 -0.00680 -0.00002 -0.00373 0.00292 -0.00081 -0.00760 D25 3.13432 0.00005 0.00332 -0.00031 0.00301 3.13733 D26 3.11045 0.00001 0.00392 -0.00109 0.00283 3.11327 D27 0.00364 -0.00003 0.00220 -0.00226 -0.00006 0.00357 D28 -0.02791 -0.00006 -0.00214 0.00109 -0.00105 -0.02896 D29 -3.13473 -0.00010 -0.00385 -0.00008 -0.00393 -3.13866 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000135 0.000300 YES Maximum Displacement 0.024315 0.001800 NO RMS Displacement 0.008117 0.001200 NO Predicted change in Energy=-1.008471D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021625 1.578100 -0.202701 2 6 0 0.579633 0.653910 0.878855 3 6 0 0.189869 1.086192 2.273016 4 6 0 -0.440716 0.321588 3.139267 5 6 0 1.692712 3.393212 0.251286 6 6 0 0.556233 2.977831 -0.268119 7 1 0 0.113303 1.115080 -1.178360 8 1 0 0.228156 -0.357698 0.706544 9 1 0 0.446260 2.095349 2.538683 10 1 0 -0.704957 0.675026 4.117856 11 1 0 2.023889 4.406378 0.124656 12 1 0 -0.039565 3.676668 -0.830063 13 1 0 2.341159 2.755808 0.820804 14 1 0 -0.717510 -0.691312 2.909384 15 1 0 -1.092806 1.647828 -0.040576 16 1 0 1.660680 0.634536 0.780097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544474 0.000000 3 C 2.532959 1.510784 0.000000 4 C 3.594887 2.502201 1.316301 0.000000 5 C 2.537654 3.022675 3.415885 4.725127 0.000000 6 C 1.515733 2.591661 3.189026 4.433939 1.316779 7 H 1.088348 2.159230 3.452346 4.424756 3.119023 8 H 2.153237 1.084702 2.130756 2.612845 4.052346 9 H 2.828719 2.202399 1.074576 2.072114 2.910373 10 H 4.466509 3.484501 2.091221 1.073489 5.299785 11 H 3.505773 4.090930 4.359210 5.643374 1.073414 12 H 2.190410 3.527163 4.048742 5.212779 2.061662 13 H 2.831485 2.743049 3.086193 4.363431 1.072902 14 H 3.914021 2.759574 2.094713 1.074908 5.436726 15 H 1.085623 2.151808 2.704330 3.506499 3.300100 16 H 2.164799 1.085722 2.143848 3.174820 2.809086 6 7 8 9 10 6 C 0.000000 7 H 2.120039 0.000000 8 H 3.490466 2.394813 0.000000 9 H 2.944317 3.858522 3.069486 0.000000 10 H 5.111779 5.377091 3.684328 2.415866 0.000000 11 H 2.085433 4.022540 5.124419 3.695577 6.108620 12 H 1.076630 2.589674 4.325384 3.753005 5.825333 13 H 2.102619 3.413501 3.764540 2.641582 4.947629 14 H 5.018123 4.545652 2.420349 3.042575 1.824128 15 H 2.130731 1.741571 2.515007 3.036705 4.288278 16 H 2.794565 2.541821 1.744152 2.588709 4.091273 11 12 13 14 15 11 H 0.000000 12 H 2.387846 0.000000 13 H 1.819248 3.039934 0.000000 14 H 6.423116 5.789847 5.059670 0.000000 15 H 4.165416 2.418429 3.709678 3.783475 0.000000 16 H 3.845558 3.839013 2.228116 3.456519 3.046629 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 -0.659810 1.092757 -0.206892 2 6 0 0.508019 0.581197 0.664821 3 6 0 1.321983 -0.476223 -0.043553 4 6 0 2.615005 -0.388563 -0.273895 5 6 0 -2.043113 -0.985511 0.248035 6 6 0 -1.787935 0.107697 -0.440213 7 1 0 -1.083313 1.982152 0.255843 8 1 0 1.149653 1.419656 0.913559 9 1 0 0.776357 -1.337983 -0.381746 10 1 0 3.151143 -1.162718 -0.789277 11 1 0 -2.888270 -1.604566 0.014153 12 1 0 -2.448918 0.374931 -1.246946 13 1 0 -1.432737 -1.315236 1.066473 14 1 0 3.194311 0.458849 0.045049 15 1 0 -0.262357 1.405201 -1.167614 16 1 0 0.119235 0.191584 1.600684 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3531636 1.9589193 1.7402552 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2205290831 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) = -231.689590975 A.U. after 9 cycles Convg = 0.9267D-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 -0.000371962 0.000001991 -0.000600592 2 6 0.000346988 -0.000748114 0.000369168 3 6 0.000077086 -0.000002813 -0.000095136 4 6 0.000020950 -0.000219996 0.000059905 5 6 -0.000121594 0.000052207 0.000322905 6 6 0.000147333 0.000177073 -0.000089983 7 1 -0.000005300 0.000064703 0.000102173 8 1 -0.000050109 0.000110167 0.000028127 9 1 0.000035013 0.000040664 0.000055766 10 1 -0.000030123 0.000074514 -0.000039150 11 1 -0.000015484 -0.000017201 -0.000109645 12 1 0.000047377 0.000025679 -0.000161571 13 1 -0.000044810 -0.000022610 -0.000096689 14 1 -0.000035778 0.000083827 -0.000075081 15 1 0.000161280 0.000122483 0.000267440 16 1 -0.000160867 0.000257425 0.000062363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748114 RMS 0.000198212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000577308 RMS 0.000113199 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= -1.72D-05 DEPred=-1.01D-05 R= 1.71D+00 SS= 1.41D+00 RLast= 5.47D-02 DXNew= 2.1668D+00 1.6395D-01 Trust test= 1.71D+00 RLast= 5.47D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00445 0.02134 0.02152 0.02161 Eigenvalues --- 0.02173 0.02232 0.03370 0.05130 0.05316 Eigenvalues --- 0.06044 0.06604 0.07228 0.09927 0.10536 Eigenvalues --- 0.13242 0.13724 0.15730 0.15909 0.16006 Eigenvalues --- 0.16035 0.16055 0.16121 0.21622 0.22103 Eigenvalues --- 0.23949 0.26394 0.33722 0.34345 0.36549 Eigenvalues --- 0.37119 0.37229 0.37231 0.37242 0.37254 Eigenvalues --- 0.37261 0.38072 0.41927 0.46552 0.46961 Eigenvalues --- 0.48906 0.71441 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.18577668D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60500 -0.55550 -0.12018 0.05078 0.01990 Iteration 1 RMS(Cart)= 0.00687713 RMS(Int)= 0.00002180 Iteration 2 RMS(Cart)= 0.00003898 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91863 0.00058 0.00000 0.00050 0.00050 2.91913 R2 2.86432 0.00021 0.00101 0.00008 0.00110 2.86542 R3 2.05668 -0.00012 -0.00043 -0.00011 -0.00054 2.05614 R4 2.05153 -0.00011 -0.00016 -0.00007 -0.00022 2.05130 R5 2.85497 -0.00011 0.00138 -0.00049 0.00088 2.85585 R6 2.04979 -0.00009 -0.00046 -0.00004 -0.00050 2.04929 R7 2.05172 -0.00017 -0.00040 -0.00015 -0.00055 2.05117 R8 2.48745 0.00002 -0.00012 -0.00009 -0.00021 2.48724 R9 2.03065 0.00006 0.00014 -0.00001 0.00013 2.03079 R10 2.02860 0.00000 0.00001 -0.00002 -0.00001 2.02859 R11 2.03128 -0.00005 -0.00008 -0.00006 -0.00014 2.03114 R12 2.48835 -0.00011 -0.00009 -0.00036 -0.00046 2.48789 R13 2.02846 -0.00001 0.00004 -0.00005 -0.00001 2.02845 R14 2.02749 -0.00006 -0.00010 -0.00011 -0.00021 2.02728 R15 2.03454 0.00007 0.00004 0.00007 0.00011 2.03465 A1 2.02017 0.00029 -0.00111 0.00128 0.00017 2.02033 A2 1.90174 -0.00010 0.00089 -0.00048 0.00042 1.90215 A3 1.89439 -0.00011 0.00006 -0.00044 -0.00037 1.89401 A4 1.88275 -0.00009 0.00014 -0.00020 -0.00006 1.88269 A5 1.90001 -0.00012 -0.00111 -0.00040 -0.00151 1.89850 A6 1.85827 0.00013 0.00133 0.00017 0.00150 1.85976 A7 1.95473 0.00012 -0.00130 0.00014 -0.00116 1.95357 A8 1.89724 -0.00007 0.00050 0.00018 0.00068 1.89792 A9 1.91198 -0.00007 0.00010 -0.00022 -0.00013 1.91185 A10 1.90694 -0.00006 0.00052 -0.00062 -0.00010 1.90684 A11 1.92402 -0.00005 -0.00104 0.00022 -0.00081 1.92320 A12 1.86664 0.00012 0.00137 0.00030 0.00168 1.86831 A13 2.17084 -0.00016 -0.00049 -0.00006 -0.00055 2.17029 A14 2.02117 0.00011 -0.00035 0.00003 -0.00032 2.02085 A15 2.09106 0.00005 0.00084 0.00002 0.00086 2.09192 A16 2.12538 -0.00004 0.00016 -0.00022 -0.00006 2.12532 A17 2.12938 -0.00004 -0.00053 0.00005 -0.00048 2.12889 A18 2.02842 0.00008 0.00037 0.00017 0.00054 2.02896 A19 2.11472 -0.00005 -0.00007 -0.00030 -0.00037 2.11435 A20 2.14552 -0.00003 -0.00015 0.00016 0.00000 2.14553 A21 2.02295 0.00008 0.00022 0.00015 0.00037 2.02331 A22 2.21846 0.00000 -0.00033 0.00065 0.00032 2.21878 A23 1.99432 0.00002 -0.00002 -0.00030 -0.00033 1.99399 A24 2.07002 -0.00002 0.00040 -0.00036 0.00004 2.07006 D1 1.21775 0.00003 0.00691 0.00416 0.01107 1.22882 D2 -2.95673 -0.00001 0.00708 0.00360 0.01067 -2.94605 D3 -0.92270 0.00005 0.00905 0.00394 0.01299 -0.90971 D4 -2.94075 0.00003 0.00702 0.00442 0.01144 -2.92932 D5 -0.83204 -0.00002 0.00718 0.00385 0.01103 -0.82101 D6 1.20198 0.00005 0.00916 0.00419 0.01336 1.21534 D7 -0.92388 0.00007 0.00911 0.00412 0.01323 -0.91064 D8 1.18484 0.00003 0.00927 0.00356 0.01283 1.19767 D9 -3.06433 0.00010 0.01125 0.00390 0.01515 -3.04918 D10 0.30329 -0.00008 -0.00515 -0.00722 -0.01237 0.29092 D11 -2.86902 -0.00009 -0.00353 -0.00748 -0.01101 -2.88003 D12 -1.83150 -0.00007 -0.00567 -0.00731 -0.01298 -1.84448 D13 1.27938 -0.00008 -0.00405 -0.00758 -0.01162 1.26775 D14 2.44194 -0.00011 -0.00673 -0.00720 -0.01393 2.42801 D15 -0.73037 -0.00013 -0.00511 -0.00746 -0.01257 -0.74294 D16 2.13690 -0.00007 -0.00324 0.00126 -0.00198 2.13492 D17 -0.98860 -0.00004 -0.00311 0.00161 -0.00150 -0.99010 D18 0.03381 -0.00002 -0.00338 0.00136 -0.00202 0.03180 D19 -3.09168 0.00001 -0.00325 0.00170 -0.00155 -3.09323 D20 -2.01269 -0.00010 -0.00475 0.00123 -0.00352 -2.01621 D21 1.14500 -0.00008 -0.00463 0.00157 -0.00305 1.14195 D22 -3.13250 0.00007 -0.00061 -0.00030 -0.00092 -3.13341 D23 0.01244 -0.00006 0.00176 -0.00121 0.00056 0.01300 D24 -0.00760 0.00004 -0.00075 -0.00066 -0.00142 -0.00902 D25 3.13733 -0.00009 0.00162 -0.00156 0.00006 3.13739 D26 3.11327 -0.00008 0.00226 -0.00096 0.00130 3.11457 D27 0.00357 -0.00007 0.00058 -0.00069 -0.00010 0.00347 D28 -0.02896 0.00005 0.00008 0.00105 0.00112 -0.02784 D29 -3.13866 0.00006 -0.00160 0.00132 -0.00028 -3.13894 Item Value Threshold Converged? Maximum Force 0.000577 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.021907 0.001800 NO RMS Displacement 0.006882 0.001200 NO Predicted change in Energy=-6.409515D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023713 1.579629 -0.199971 2 6 0 0.581070 0.655588 0.880119 3 6 0 0.188314 1.085144 2.274789 4 6 0 -0.441896 0.317501 3.138450 5 6 0 1.694063 3.393458 0.248998 6 6 0 0.559117 2.977565 -0.272728 7 1 0 0.102587 1.114058 -1.175250 8 1 0 0.233737 -0.356976 0.706685 9 1 0 0.442011 2.094686 2.541862 10 1 0 -0.707738 0.668213 4.117579 11 1 0 2.027884 4.405097 0.117254 12 1 0 -0.032633 3.674278 -0.841656 13 1 0 2.338321 2.758243 0.825465 14 1 0 -0.715377 -0.695604 2.905862 15 1 0 -1.093070 1.655357 -0.029506 16 1 0 1.662037 0.642260 0.782676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544737 0.000000 3 C 2.532570 1.511251 0.000000 4 C 3.593453 2.502163 1.316188 0.000000 5 C 2.538169 3.022086 3.420442 4.729986 0.000000 6 C 1.516314 2.592511 3.195088 4.440056 1.316537 7 H 1.088061 2.159557 3.451226 4.420291 3.123612 8 H 2.153775 1.084437 2.130897 2.612447 4.050652 9 H 2.828397 2.202664 1.074646 2.072581 2.917477 10 H 4.465401 3.484585 2.091080 1.073482 5.306744 11 H 3.506130 4.090728 4.365898 5.651184 1.073408 12 H 2.190752 3.528971 4.057667 5.222709 2.061521 13 H 2.831935 2.740817 3.085827 4.363110 1.072791 14 H 3.911686 2.758646 2.094272 1.074835 5.439187 15 H 1.085504 2.151674 2.697566 3.499976 3.296464 16 H 2.164719 1.085431 2.143457 3.175165 2.802665 6 7 8 9 10 6 C 0.000000 7 H 2.120289 0.000000 8 H 3.490599 2.392242 0.000000 9 H 2.952135 3.859244 3.069511 0.000000 10 H 5.119845 5.373029 3.683963 2.416533 0.000000 11 H 2.084996 4.025950 5.122863 3.705633 6.119684 12 H 1.076688 2.585401 4.326583 3.764119 5.838339 13 H 2.102307 3.421216 3.761379 2.642408 4.948204 14 H 5.021945 4.538658 2.419063 3.042656 1.824366 15 H 2.130050 1.742220 2.520293 3.026783 4.280332 16 H 2.789974 2.547146 1.744788 2.587033 4.091220 11 12 13 14 15 11 H 0.000000 12 H 2.387328 0.000000 13 H 1.819358 3.039710 0.000000 14 H 6.427983 5.797060 5.057883 0.000000 15 H 4.162086 2.420776 3.704292 3.779690 0.000000 16 H 3.838694 3.834514 2.221841 3.456862 3.045754 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 -0.657865 1.091555 -0.206342 2 6 0 0.507434 0.576078 0.666911 3 6 0 1.324293 -0.476654 -0.046095 4 6 0 2.617429 -0.385204 -0.273662 5 6 0 -2.045571 -0.985132 0.245260 6 6 0 -1.791705 0.111629 -0.437335 7 1 0 -1.076650 1.984392 0.253374 8 1 0 1.147806 1.413006 0.922803 9 1 0 0.780063 -1.337120 -0.390008 10 1 0 3.156094 -1.155891 -0.791586 11 1 0 -2.894246 -1.599835 0.012673 12 1 0 -2.457193 0.386172 -1.237965 13 1 0 -1.430734 -1.322142 1.057221 14 1 0 3.194127 0.461518 0.051535 15 1 0 -0.258740 1.397174 -1.168431 16 1 0 0.115378 0.179094 1.597963 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3752969 1.9549999 1.7379461 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1877672968 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) = -231.689600076 A.U. after 9 cycles Convg = 0.6351D-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 -0.000131185 0.000363200 -0.000370066 2 6 0.000107985 -0.000166037 0.000626538 3 6 0.000211112 -0.000024138 -0.000462208 4 6 0.000119645 -0.000191201 0.000214457 5 6 0.000039532 0.000190895 0.000387670 6 6 -0.000174815 -0.000213845 -0.000101413 7 1 -0.000050550 0.000020492 -0.000041262 8 1 -0.000041695 -0.000023618 -0.000021219 9 1 0.000029721 0.000009135 0.000105923 10 1 -0.000114482 0.000057045 -0.000052167 11 1 0.000038547 -0.000024189 -0.000087529 12 1 0.000039157 -0.000027635 -0.000146766 13 1 0.000021508 -0.000016956 -0.000061054 14 1 -0.000083935 0.000039919 -0.000033643 15 1 0.000017820 -0.000035266 0.000092168 16 1 -0.000028365 0.000042200 -0.000049427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626538 RMS 0.000173803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000461366 RMS 0.000094857 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= -9.10D-06 DEPred=-6.41D-06 R= 1.42D+00 SS= 1.41D+00 RLast= 4.89D-02 DXNew= 2.1668D+00 1.4672D-01 Trust test= 1.42D+00 RLast= 4.89D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00159 0.00297 0.02070 0.02156 0.02162 Eigenvalues --- 0.02169 0.02232 0.03436 0.05237 0.05343 Eigenvalues --- 0.06171 0.06602 0.07415 0.09898 0.10530 Eigenvalues --- 0.13266 0.13735 0.15581 0.15958 0.16007 Eigenvalues --- 0.16039 0.16051 0.16363 0.21913 0.22464 Eigenvalues --- 0.23316 0.26735 0.33704 0.34356 0.35351 Eigenvalues --- 0.37141 0.37229 0.37231 0.37248 0.37255 Eigenvalues --- 0.37265 0.37633 0.40879 0.46813 0.46927 Eigenvalues --- 0.49180 0.74040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.40193865D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48881 -0.35971 -0.30953 0.13372 0.04671 Iteration 1 RMS(Cart)= 0.00550647 RMS(Int)= 0.00001533 Iteration 2 RMS(Cart)= 0.00002714 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91913 0.00046 0.00085 0.00023 0.00107 2.92020 R2 2.86542 -0.00010 0.00085 -0.00044 0.00041 2.86583 R3 2.05614 0.00002 -0.00040 0.00011 -0.00028 2.05585 R4 2.05130 -0.00001 -0.00024 0.00014 -0.00010 2.05120 R5 2.85585 -0.00028 0.00056 -0.00041 0.00015 2.85600 R6 2.04929 0.00004 -0.00037 0.00013 -0.00024 2.04905 R7 2.05117 -0.00002 -0.00045 0.00010 -0.00035 2.05082 R8 2.48724 0.00018 0.00000 0.00008 0.00007 2.48731 R9 2.03079 0.00004 0.00010 0.00011 0.00020 2.03099 R10 2.02859 0.00000 -0.00001 0.00000 -0.00001 2.02858 R11 2.03114 -0.00001 -0.00011 0.00002 -0.00009 2.03105 R12 2.48789 0.00023 -0.00017 0.00029 0.00012 2.48802 R13 2.02845 0.00000 0.00000 0.00000 0.00000 2.02845 R14 2.02728 -0.00001 -0.00013 0.00003 -0.00011 2.02718 R15 2.03465 0.00004 0.00009 0.00005 0.00014 2.03478 A1 2.02033 0.00012 -0.00002 -0.00009 -0.00012 2.02022 A2 1.90215 -0.00005 0.00013 0.00014 0.00028 1.90243 A3 1.89401 -0.00005 -0.00039 0.00013 -0.00026 1.89375 A4 1.88269 -0.00003 -0.00001 0.00005 0.00004 1.88272 A5 1.89850 -0.00002 -0.00093 0.00017 -0.00077 1.89774 A6 1.85976 0.00002 0.00137 -0.00044 0.00093 1.86070 A7 1.95357 0.00016 -0.00067 0.00025 -0.00043 1.95314 A8 1.89792 -0.00010 -0.00001 -0.00022 -0.00023 1.89769 A9 1.91185 -0.00005 -0.00013 -0.00013 -0.00027 1.91158 A10 1.90684 -0.00002 -0.00005 0.00037 0.00032 1.90716 A11 1.92320 -0.00003 -0.00051 0.00001 -0.00050 1.92271 A12 1.86831 0.00004 0.00147 -0.00030 0.00117 1.86949 A13 2.17029 -0.00001 -0.00058 0.00019 -0.00039 2.16990 A14 2.02085 0.00009 0.00005 0.00026 0.00031 2.02116 A15 2.09192 -0.00008 0.00052 -0.00046 0.00006 2.09199 A16 2.12532 -0.00002 -0.00005 -0.00001 -0.00006 2.12527 A17 2.12889 0.00001 -0.00040 0.00007 -0.00033 2.12856 A18 2.02896 0.00001 0.00044 -0.00005 0.00039 2.02935 A19 2.11435 -0.00001 -0.00020 0.00000 -0.00019 2.11416 A20 2.14553 0.00000 -0.00017 0.00008 -0.00009 2.14544 A21 2.02331 0.00001 0.00036 -0.00008 0.00028 2.02359 A22 2.21878 0.00007 -0.00007 0.00035 0.00027 2.21905 A23 1.99399 -0.00006 -0.00006 -0.00037 -0.00043 1.99355 A24 2.07006 -0.00002 0.00015 0.00004 0.00019 2.07025 D1 1.22882 0.00000 0.00474 0.00201 0.00674 1.23556 D2 -2.94605 0.00000 0.00424 0.00248 0.00672 -2.93933 D3 -0.90971 -0.00004 0.00593 0.00192 0.00785 -0.90186 D4 -2.92932 0.00001 0.00481 0.00211 0.00692 -2.92239 D5 -0.82101 0.00001 0.00432 0.00259 0.00690 -0.81410 D6 1.21534 -0.00002 0.00601 0.00202 0.00803 1.22337 D7 -0.91064 -0.00002 0.00629 0.00174 0.00804 -0.90261 D8 1.19767 -0.00002 0.00580 0.00222 0.00802 1.20568 D9 -3.04918 -0.00005 0.00749 0.00165 0.00914 -3.04003 D10 0.29092 -0.00009 -0.00502 -0.00692 -0.01195 0.27898 D11 -2.88003 -0.00010 -0.00433 -0.00634 -0.01066 -2.89069 D12 -1.84448 -0.00009 -0.00517 -0.00708 -0.01226 -1.85674 D13 1.26775 -0.00010 -0.00448 -0.00650 -0.01097 1.25678 D14 2.42801 -0.00008 -0.00630 -0.00668 -0.01298 2.41503 D15 -0.74294 -0.00010 -0.00560 -0.00609 -0.01169 -0.75463 D16 2.13492 -0.00008 -0.00500 -0.00155 -0.00654 2.12838 D17 -0.99010 -0.00005 -0.00452 -0.00117 -0.00569 -0.99579 D18 0.03180 -0.00004 -0.00452 -0.00168 -0.00620 0.02559 D19 -3.09323 -0.00001 -0.00404 -0.00130 -0.00535 -3.09858 D20 -2.01621 -0.00006 -0.00599 -0.00154 -0.00753 -2.02374 D21 1.14195 -0.00003 -0.00551 -0.00116 -0.00667 1.13527 D22 -3.13341 0.00013 0.00039 0.00194 0.00233 -3.13108 D23 0.01300 -0.00007 0.00049 -0.00025 0.00025 0.01325 D24 -0.00902 0.00011 -0.00012 0.00156 0.00144 -0.00758 D25 3.13739 -0.00010 -0.00001 -0.00063 -0.00064 3.13675 D26 3.11457 -0.00009 -0.00021 0.00121 0.00100 3.11557 D27 0.00347 -0.00008 -0.00093 0.00060 -0.00033 0.00314 D28 -0.02784 0.00005 0.00020 0.00088 0.00107 -0.02677 D29 -3.13894 0.00006 -0.00052 0.00027 -0.00025 -3.13919 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.019260 0.001800 NO RMS Displacement 0.005510 0.001200 NO Predicted change in Energy=-3.873937D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025455 1.580103 -0.198130 2 6 0 0.583249 0.656103 0.880607 3 6 0 0.190989 1.083824 2.276068 4 6 0 -0.442691 0.316048 3.137128 5 6 0 1.693091 3.394193 0.249256 6 6 0 0.560370 2.976735 -0.276209 7 1 0 0.094199 1.112862 -1.173280 8 1 0 0.238023 -0.356922 0.706463 9 1 0 0.447322 2.092118 2.545755 10 1 0 -0.710002 0.665792 4.116199 11 1 0 2.028612 4.404762 0.113663 12 1 0 -0.027891 3.670998 -0.851848 13 1 0 2.333499 2.761335 0.832462 14 1 0 -0.719165 -0.695451 2.901338 15 1 0 -1.093415 1.659450 -0.021030 16 1 0 1.663980 0.646548 0.782188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545305 0.000000 3 C 2.532745 1.511332 0.000000 4 C 3.591082 2.502015 1.316228 0.000000 5 C 2.538597 3.021173 3.420831 4.730365 0.000000 6 C 1.516531 2.593082 3.199011 4.442551 1.316602 7 H 1.087911 2.160150 3.450828 4.416196 3.128024 8 H 2.154014 1.084310 2.131107 2.612353 4.049336 9 H 2.831003 2.203028 1.074754 2.072745 2.919117 10 H 4.462959 3.484487 2.091081 1.073479 5.307756 11 H 3.506437 4.090198 4.368236 5.653872 1.073411 12 H 2.190706 3.530507 4.065124 5.228736 2.061754 13 H 2.832330 2.738192 3.080324 4.358687 1.072735 14 H 3.907184 2.757959 2.094078 1.074786 5.438539 15 H 1.085449 2.151942 2.694011 3.493155 3.293479 16 H 2.164887 1.085245 2.143032 3.176954 2.799003 6 7 8 9 10 6 C 0.000000 7 H 2.120395 0.000000 8 H 3.490390 2.390478 0.000000 9 H 2.959528 3.861976 3.069951 0.000000 10 H 5.123237 5.368911 3.683883 2.416630 0.000000 11 H 2.084945 4.029241 5.121646 3.709969 6.123741 12 H 1.076760 2.581141 4.327030 3.776558 5.846198 13 H 2.102269 3.428546 3.759046 2.634557 4.943393 14 H 5.021849 4.531454 2.418323 3.042643 1.824543 15 H 2.129639 1.742661 2.523436 3.024807 4.272122 16 H 2.787101 2.550591 1.745291 2.584588 4.092895 11 12 13 14 15 11 H 0.000000 12 H 2.387430 0.000000 13 H 1.819473 3.039827 0.000000 14 H 6.429121 5.799151 5.054541 0.000000 15 H 4.159560 2.423206 3.699506 3.771719 0.000000 16 H 3.834587 3.831422 2.218808 3.459933 3.045383 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 -0.656346 1.091167 -0.206048 2 6 0 0.506963 0.572932 0.669230 3 6 0 1.325221 -0.477990 -0.045011 4 6 0 2.617645 -0.382627 -0.275232 5 6 0 -2.045508 -0.985851 0.241944 6 6 0 -1.794056 0.114951 -0.435144 7 1 0 -1.071791 1.986746 0.251001 8 1 0 1.146569 1.409104 0.928938 9 1 0 0.782713 -1.339992 -0.388132 10 1 0 3.157210 -1.150950 -0.795718 11 1 0 -2.896769 -1.597450 0.010617 12 1 0 -2.463893 0.395857 -1.230016 13 1 0 -1.426130 -1.329058 1.047760 14 1 0 3.192084 0.466046 0.048713 15 1 0 -0.255571 1.391607 -1.169021 16 1 0 0.112063 0.172590 1.597421 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3816754 1.9541989 1.7373975 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1757873518 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) = -231.689605941 A.U. after 9 cycles Convg = 0.5108D-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 0.000121983 0.000495806 -0.000054116 2 6 -0.000037573 0.000198202 0.000539990 3 6 0.000162977 -0.000056377 -0.000472958 4 6 0.000038871 -0.000039126 0.000131614 5 6 -0.000093806 0.000183177 0.000279764 6 6 -0.000170962 -0.000306921 -0.000014169 7 1 -0.000065488 -0.000013536 -0.000095135 8 1 -0.000018915 -0.000094022 0.000017819 9 1 -0.000005344 -0.000052029 0.000071170 10 1 -0.000044549 0.000000004 -0.000014872 11 1 0.000059028 -0.000034470 -0.000071131 12 1 0.000073289 -0.000047180 -0.000119756 13 1 0.000057875 -0.000000710 -0.000054337 14 1 -0.000071972 -0.000005044 0.000011040 15 1 -0.000061973 -0.000123408 -0.000006344 16 1 0.000056557 -0.000104365 -0.000148578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539990 RMS 0.000161089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000316940 RMS 0.000083877 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= -5.87D-06 DEPred=-3.87D-06 R= 1.51D+00 SS= 1.41D+00 RLast= 4.02D-02 DXNew= 2.1668D+00 1.2064D-01 Trust test= 1.51D+00 RLast= 4.02D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00147 0.00218 0.01659 0.02154 0.02163 Eigenvalues --- 0.02177 0.02344 0.03450 0.05249 0.05423 Eigenvalues --- 0.06394 0.06610 0.07704 0.09779 0.10530 Eigenvalues --- 0.13405 0.13754 0.15576 0.15992 0.16012 Eigenvalues --- 0.16044 0.16052 0.16345 0.21952 0.22123 Eigenvalues --- 0.24066 0.27689 0.33714 0.34373 0.36689 Eigenvalues --- 0.37193 0.37231 0.37234 0.37247 0.37255 Eigenvalues --- 0.37300 0.37956 0.40438 0.46717 0.46917 Eigenvalues --- 0.48432 0.72657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.20187985D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92816 -0.59787 -0.75926 0.44934 -0.02036 Iteration 1 RMS(Cart)= 0.00767378 RMS(Int)= 0.00003462 Iteration 2 RMS(Cart)= 0.00005127 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92020 0.00022 0.00155 -0.00020 0.00135 2.92156 R2 2.86583 -0.00022 0.00025 -0.00054 -0.00029 2.86554 R3 2.05585 0.00008 -0.00026 0.00014 -0.00011 2.05574 R4 2.05120 0.00005 -0.00015 0.00018 0.00003 2.05124 R5 2.85600 -0.00032 -0.00040 -0.00020 -0.00061 2.85540 R6 2.04905 0.00009 -0.00016 0.00010 -0.00006 2.04899 R7 2.05082 0.00007 -0.00034 0.00020 -0.00014 2.05067 R8 2.48731 0.00015 0.00005 0.00019 0.00024 2.48755 R9 2.03099 -0.00003 0.00016 -0.00006 0.00010 2.03109 R10 2.02858 0.00000 -0.00002 0.00001 -0.00001 2.02857 R11 2.03105 0.00002 -0.00010 0.00005 -0.00005 2.03100 R12 2.48802 0.00013 -0.00001 0.00008 0.00007 2.48808 R13 2.02845 -0.00001 -0.00003 0.00002 -0.00001 2.02844 R14 2.02718 0.00001 -0.00012 0.00003 -0.00009 2.02708 R15 2.03478 -0.00001 0.00016 -0.00003 0.00014 2.03492 A1 2.02022 0.00015 0.00064 -0.00001 0.00063 2.02085 A2 1.90243 -0.00006 -0.00024 0.00003 -0.00020 1.90223 A3 1.89375 -0.00005 -0.00058 0.00017 -0.00041 1.89335 A4 1.88272 -0.00003 -0.00021 0.00013 -0.00009 1.88264 A5 1.89774 0.00000 -0.00048 0.00017 -0.00030 1.89744 A6 1.86070 -0.00002 0.00092 -0.00055 0.00037 1.86106 A7 1.95314 0.00011 -0.00001 0.00008 0.00007 1.95321 A8 1.89769 -0.00004 -0.00054 -0.00005 -0.00059 1.89710 A9 1.91158 -0.00006 -0.00044 -0.00016 -0.00060 1.91098 A10 1.90716 -0.00005 -0.00010 0.00006 -0.00004 1.90712 A11 1.92271 0.00005 -0.00002 0.00055 0.00054 1.92324 A12 1.86949 -0.00002 0.00115 -0.00051 0.00064 1.87013 A13 2.16990 0.00007 -0.00044 0.00024 -0.00020 2.16970 A14 2.02116 0.00004 0.00058 0.00013 0.00072 2.02188 A15 2.09199 -0.00011 -0.00016 -0.00037 -0.00053 2.09146 A16 2.12527 -0.00001 -0.00019 0.00009 -0.00010 2.12517 A17 2.12856 0.00004 -0.00022 0.00010 -0.00011 2.12845 A18 2.02935 -0.00004 0.00041 -0.00020 0.00021 2.02956 A19 2.11416 0.00000 -0.00027 0.00008 -0.00018 2.11397 A20 2.14544 0.00003 -0.00009 0.00007 -0.00002 2.14542 A21 2.02359 -0.00003 0.00036 -0.00015 0.00020 2.02379 A22 2.21905 0.00014 0.00038 0.00031 0.00070 2.21975 A23 1.99355 -0.00008 -0.00039 -0.00025 -0.00064 1.99292 A24 2.07025 -0.00007 0.00001 -0.00007 -0.00005 2.07020 D1 1.23556 0.00001 0.00458 0.00159 0.00617 1.24173 D2 -2.93933 0.00000 0.00409 0.00168 0.00576 -2.93357 D3 -0.90186 -0.00008 0.00492 0.00094 0.00586 -0.89600 D4 -2.92239 0.00003 0.00457 0.00177 0.00634 -2.91606 D5 -0.81410 0.00002 0.00407 0.00186 0.00593 -0.80817 D6 1.22337 -0.00006 0.00490 0.00113 0.00603 1.22939 D7 -0.90261 -0.00005 0.00521 0.00123 0.00644 -0.89617 D8 1.20568 -0.00006 0.00472 0.00132 0.00604 1.21172 D9 -3.04003 -0.00014 0.00555 0.00058 0.00613 -3.03390 D10 0.27898 -0.00007 -0.01051 -0.00658 -0.01709 0.26189 D11 -2.89069 -0.00010 -0.01004 -0.00669 -0.01673 -2.90742 D12 -1.85674 -0.00008 -0.01048 -0.00671 -0.01719 -1.87393 D13 1.25678 -0.00010 -0.01001 -0.00682 -0.01683 1.23995 D14 2.41503 -0.00004 -0.01120 -0.00622 -0.01742 2.39762 D15 -0.75463 -0.00006 -0.01073 -0.00633 -0.01706 -0.77169 D16 2.12838 -0.00005 -0.00732 -0.00103 -0.00836 2.12002 D17 -0.99579 -0.00004 -0.00624 -0.00155 -0.00780 -1.00359 D18 0.02559 -0.00004 -0.00657 -0.00106 -0.00763 0.01796 D19 -3.09858 -0.00004 -0.00549 -0.00158 -0.00707 -3.10565 D20 -2.02374 -0.00001 -0.00790 -0.00080 -0.00870 -2.03244 D21 1.13527 -0.00001 -0.00682 -0.00131 -0.00813 1.12714 D22 -3.13108 0.00004 0.00225 -0.00218 0.00007 -3.13101 D23 0.01325 -0.00005 -0.00073 0.00102 0.00029 0.01354 D24 -0.00758 0.00004 0.00114 -0.00164 -0.00050 -0.00807 D25 3.13675 -0.00005 -0.00184 0.00157 -0.00028 3.13648 D26 3.11557 -0.00010 0.00030 -0.00228 -0.00198 3.11359 D27 0.00314 -0.00007 -0.00018 -0.00216 -0.00235 0.00080 D28 -0.02677 0.00005 0.00190 0.00079 0.00269 -0.02408 D29 -3.13919 0.00008 0.00141 0.00091 0.00232 -3.13687 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.029628 0.001800 NO RMS Displacement 0.007681 0.001200 NO Predicted change in Energy=-3.540167D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027149 1.580876 -0.196256 2 6 0 0.585240 0.656172 0.880817 3 6 0 0.195394 1.081808 2.277244 4 6 0 -0.443510 0.315067 3.135555 5 6 0 1.689827 3.396632 0.252265 6 6 0 0.561723 2.975706 -0.280404 7 1 0 0.085472 1.111661 -1.171229 8 1 0 0.240336 -0.356830 0.706100 9 1 0 0.457318 2.087682 2.550772 10 1 0 -0.708972 0.663282 4.115668 11 1 0 2.028498 4.405142 0.109402 12 1 0 -0.020365 3.665653 -0.867527 13 1 0 2.325038 2.767621 0.845148 14 1 0 -0.726005 -0.693905 2.896224 15 1 0 -1.093770 1.663626 -0.012652 16 1 0 1.665640 0.648304 0.779501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546021 0.000000 3 C 2.533139 1.511011 0.000000 4 C 3.588396 2.501704 1.316354 0.000000 5 C 2.538927 3.020813 3.419398 4.728692 0.000000 6 C 1.516379 2.594075 3.203531 4.445027 1.316637 7 H 1.087851 2.160585 3.450354 4.411663 3.133909 8 H 2.154181 1.084277 2.130773 2.611770 4.049132 9 H 2.835087 2.203256 1.074804 2.072589 2.918144 10 H 4.460891 3.484149 2.091135 1.073473 5.305782 11 H 3.506507 4.090581 4.370853 5.656601 1.073406 12 H 2.190193 3.532766 4.075830 5.237379 2.061811 13 H 2.832961 2.736127 3.070546 4.350385 1.072687 14 H 3.902110 2.757524 2.094104 1.074760 5.436843 15 H 1.085467 2.152283 2.691482 3.486066 3.289667 16 H 2.165023 1.085169 2.143078 3.179709 2.798548 6 7 8 9 10 6 C 0.000000 7 H 2.120154 0.000000 8 H 3.490312 2.388475 0.000000 9 H 2.969013 3.865770 3.070103 0.000000 10 H 5.127126 5.365023 3.683336 2.416205 0.000000 11 H 2.084866 4.032665 5.121519 3.714770 6.127432 12 H 1.076832 2.574163 4.327197 3.795120 5.858382 13 H 2.102248 3.438552 3.758658 2.619131 4.932521 14 H 5.021480 4.523576 2.417453 3.042502 1.824635 15 H 2.129297 1.742866 2.525606 3.026027 4.265182 16 H 2.785468 2.552837 1.745615 2.582489 4.094998 11 12 13 14 15 11 H 0.000000 12 H 2.387274 0.000000 13 H 1.819542 3.039841 0.000000 14 H 6.430704 5.802542 5.049549 0.000000 15 H 4.156846 2.427163 3.693627 3.762282 0.000000 16 H 3.833345 3.828800 2.220500 3.464391 3.045115 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 -0.655213 1.090609 -0.205864 2 6 0 0.506892 0.570749 0.671313 3 6 0 1.325948 -0.479447 -0.042403 4 6 0 2.617220 -0.379958 -0.278000 5 6 0 -2.043814 -0.988286 0.237006 6 6 0 -1.797070 0.118724 -0.431709 7 1 0 -1.066795 1.989414 0.248196 8 1 0 1.146149 1.406713 0.932412 9 1 0 0.785746 -1.344679 -0.381166 10 1 0 3.157582 -1.148026 -0.798025 11 1 0 -2.899934 -1.594597 0.009751 12 1 0 -2.474597 0.408839 -1.216793 13 1 0 -1.417993 -1.339617 1.034234 14 1 0 3.189611 0.471899 0.041087 15 1 0 -0.253203 1.385741 -1.169982 16 1 0 0.109649 0.169969 1.598224 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3844107 1.9543406 1.7368338 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1682170604 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) = -231.689611751 A.U. after 9 cycles Convg = 0.6657D-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 0.000246182 0.000369788 0.000257680 2 6 -0.000193882 0.000438460 0.000153606 3 6 0.000057653 -0.000067347 -0.000206352 4 6 0.000152688 0.000060012 0.000041295 5 6 0.000005618 0.000049393 -0.000098081 6 6 -0.000140178 -0.000280346 0.000044742 7 1 -0.000057953 -0.000007253 -0.000115551 8 1 0.000005121 -0.000113185 0.000034838 9 1 -0.000013131 -0.000073930 0.000026265 10 1 -0.000073311 -0.000006433 -0.000021480 11 1 -0.000000277 0.000003621 0.000069271 12 1 0.000062893 -0.000051422 -0.000054468 13 1 0.000025999 0.000028785 0.000052503 14 1 -0.000067459 -0.000026105 0.000024519 15 1 -0.000107943 -0.000157239 -0.000076165 16 1 0.000097980 -0.000166798 -0.000132620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438460 RMS 0.000134881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000248549 RMS 0.000066006 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= -5.81D-06 DEPred=-3.54D-06 R= 1.64D+00 SS= 1.41D+00 RLast= 4.99D-02 DXNew= 2.1668D+00 1.4962D-01 Trust test= 1.64D+00 RLast= 4.99D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00130 0.00197 0.01209 0.02156 0.02169 Eigenvalues --- 0.02179 0.02785 0.03476 0.05217 0.05418 Eigenvalues --- 0.06356 0.06623 0.07444 0.09791 0.10520 Eigenvalues --- 0.13408 0.13788 0.15661 0.16000 0.16024 Eigenvalues --- 0.16033 0.16058 0.16134 0.21706 0.22082 Eigenvalues --- 0.24163 0.26995 0.33711 0.34372 0.37076 Eigenvalues --- 0.37220 0.37228 0.37231 0.37247 0.37255 Eigenvalues --- 0.37313 0.39395 0.41208 0.44703 0.46972 Eigenvalues --- 0.47293 0.71358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.36595350D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16378 0.63819 -1.14460 0.13951 0.20313 Iteration 1 RMS(Cart)= 0.00602041 RMS(Int)= 0.00002098 Iteration 2 RMS(Cart)= 0.00003094 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92156 -0.00010 0.00112 -0.00060 0.00052 2.92208 R2 2.86554 -0.00025 -0.00032 -0.00048 -0.00080 2.86474 R3 2.05574 0.00010 0.00003 0.00011 0.00014 2.05588 R4 2.05124 0.00008 0.00001 0.00018 0.00018 2.05142 R5 2.85540 -0.00017 -0.00068 -0.00013 -0.00081 2.85458 R6 2.04899 0.00010 0.00007 0.00010 0.00017 2.04916 R7 2.05067 0.00011 -0.00004 0.00019 0.00015 2.05082 R8 2.48755 0.00001 0.00020 -0.00014 0.00006 2.48761 R9 2.03109 -0.00007 0.00010 -0.00017 -0.00007 2.03102 R10 2.02857 0.00000 0.00000 -0.00001 -0.00001 2.02856 R11 2.03100 0.00004 -0.00002 0.00006 0.00003 2.03104 R12 2.48808 0.00006 0.00028 -0.00028 0.00000 2.48809 R13 2.02844 -0.00001 -0.00001 -0.00001 -0.00002 2.02842 R14 2.02708 0.00003 0.00000 0.00000 0.00000 2.02708 R15 2.03492 -0.00004 0.00009 -0.00005 0.00004 2.03495 A1 2.02085 0.00004 0.00029 0.00057 0.00086 2.02170 A2 1.90223 -0.00001 -0.00027 -0.00008 -0.00034 1.90188 A3 1.89335 -0.00002 -0.00026 0.00002 -0.00024 1.89311 A4 1.88264 -0.00002 -0.00007 -0.00024 -0.00031 1.88233 A5 1.89744 0.00005 0.00020 0.00027 0.00047 1.89790 A6 1.86106 -0.00006 0.00010 -0.00063 -0.00054 1.86052 A7 1.95321 0.00005 0.00044 0.00019 0.00063 1.95384 A8 1.89710 0.00001 -0.00079 0.00037 -0.00043 1.89667 A9 1.91098 -0.00002 -0.00034 -0.00006 -0.00040 1.91058 A10 1.90712 -0.00004 0.00011 -0.00048 -0.00037 1.90675 A11 1.92324 0.00005 0.00031 0.00055 0.00087 1.92411 A12 1.87013 -0.00006 0.00025 -0.00060 -0.00035 1.86977 A13 2.16970 0.00008 -0.00011 0.00017 0.00006 2.16976 A14 2.02188 0.00000 0.00067 -0.00005 0.00062 2.02250 A15 2.09146 -0.00008 -0.00057 -0.00012 -0.00069 2.09077 A16 2.12517 0.00001 -0.00010 0.00003 -0.00007 2.12510 A17 2.12845 0.00005 0.00000 0.00018 0.00017 2.12862 A18 2.02956 -0.00006 0.00010 -0.00020 -0.00010 2.02946 A19 2.11397 0.00002 -0.00004 0.00002 -0.00003 2.11394 A20 2.14542 0.00004 -0.00008 0.00018 0.00009 2.14551 A21 2.02379 -0.00006 0.00013 -0.00018 -0.00006 2.02373 A22 2.21975 0.00012 0.00023 0.00045 0.00069 2.22044 A23 1.99292 -0.00006 -0.00028 -0.00017 -0.00045 1.99247 A24 2.07020 -0.00005 0.00005 -0.00029 -0.00024 2.06996 D1 1.24173 0.00001 0.00001 0.00203 0.00204 1.24377 D2 -2.93357 0.00000 -0.00011 0.00180 0.00168 -2.93189 D3 -0.89600 -0.00007 -0.00045 0.00125 0.00080 -0.89521 D4 -2.91606 0.00002 -0.00009 0.00206 0.00196 -2.91409 D5 -0.80817 0.00001 -0.00021 0.00182 0.00161 -0.80656 D6 1.22939 -0.00006 -0.00055 0.00127 0.00072 1.23011 D7 -0.89617 -0.00007 -0.00026 0.00127 0.00101 -0.89515 D8 1.21172 -0.00007 -0.00038 0.00103 0.00065 1.21238 D9 -3.03390 -0.00015 -0.00072 0.00048 -0.00023 -3.03413 D10 0.26189 -0.00005 -0.00585 -0.00655 -0.01241 0.24948 D11 -2.90742 -0.00006 -0.00580 -0.00650 -0.01230 -2.91972 D12 -1.87393 -0.00007 -0.00565 -0.00665 -0.01230 -1.88623 D13 1.23995 -0.00007 -0.00560 -0.00660 -0.01220 1.22775 D14 2.39762 -0.00001 -0.00583 -0.00592 -0.01175 2.38587 D15 -0.77169 -0.00002 -0.00577 -0.00586 -0.01164 -0.78333 D16 2.12002 -0.00002 -0.00633 0.00171 -0.00462 2.11540 D17 -1.00359 -0.00001 -0.00565 0.00178 -0.00387 -1.00746 D18 0.01796 -0.00005 -0.00569 0.00145 -0.00424 0.01373 D19 -3.10565 -0.00004 -0.00501 0.00152 -0.00349 -3.10913 D20 -2.03244 0.00002 -0.00624 0.00215 -0.00409 -2.03653 D21 1.12714 0.00003 -0.00555 0.00222 -0.00334 1.12380 D22 -3.13101 0.00006 0.00243 0.00016 0.00258 -3.12843 D23 0.01354 -0.00003 -0.00049 -0.00083 -0.00132 0.01222 D24 -0.00807 0.00006 0.00172 0.00009 0.00181 -0.00626 D25 3.13648 -0.00004 -0.00119 -0.00090 -0.00208 3.13439 D26 3.11359 0.00005 -0.00054 0.00206 0.00151 3.11510 D27 0.00080 0.00005 -0.00060 0.00200 0.00140 0.00220 D28 -0.02408 -0.00003 0.00113 -0.00128 -0.00015 -0.02424 D29 -3.13687 -0.00003 0.00107 -0.00134 -0.00027 -3.13714 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.022687 0.001800 NO RMS Displacement 0.006024 0.001200 NO Predicted change in Energy=-2.320656D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028026 1.581277 -0.195607 2 6 0 0.585862 0.655593 0.880165 3 6 0 0.199822 1.080340 2.277454 4 6 0 -0.442066 0.315215 3.135033 5 6 0 1.686918 3.398417 0.255331 6 6 0 0.562756 2.974615 -0.283362 7 1 0 0.080608 1.110998 -1.170604 8 1 0 0.239178 -0.356945 0.705710 9 1 0 0.466250 2.084435 2.553015 10 1 0 -0.706680 0.663757 4.115252 11 1 0 2.026417 4.406267 0.109877 12 1 0 -0.014367 3.661325 -0.879153 13 1 0 2.317248 2.772996 0.857153 14 1 0 -0.731117 -0.691472 2.893831 15 1 0 -1.094102 1.665562 -0.008985 16 1 0 1.666012 0.646117 0.775517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546297 0.000000 3 C 2.533552 1.510581 0.000000 4 C 3.587130 2.501385 1.316388 0.000000 5 C 2.538971 3.020898 3.416712 4.725610 0.000000 6 C 1.515954 2.594647 3.205898 4.446066 1.316639 7 H 1.087926 2.160631 3.450255 4.409645 3.137803 8 H 2.154176 1.084369 2.130192 2.611035 4.049881 9 H 2.837675 2.203253 1.074767 2.072178 2.914777 10 H 4.459362 3.483751 2.091120 1.073466 5.301571 11 H 3.506369 4.090978 4.369970 5.655235 1.073396 12 H 2.189526 3.534106 4.083079 5.243384 2.061685 13 H 2.833515 2.735256 3.060365 4.340880 1.072687 14 H 3.899275 2.757511 2.094250 1.074778 5.434681 15 H 1.085564 2.152418 2.691566 3.483309 3.287358 16 H 2.165034 1.085249 2.143380 3.181321 2.801105 6 7 8 9 10 6 C 0.000000 7 H 2.119607 0.000000 8 H 3.490309 2.387584 0.000000 9 H 2.974351 3.868027 3.069924 0.000000 10 H 5.128287 5.362846 3.682588 2.415507 0.000000 11 H 2.084842 4.035418 5.122248 3.714020 6.125294 12 H 1.076852 2.568683 4.326959 3.807539 5.865901 13 H 2.102300 3.446244 3.760032 2.603125 4.920186 14 H 5.020842 4.519671 2.416868 3.042286 1.824585 15 H 2.129338 1.742653 2.525660 3.028861 4.261812 16 H 2.785732 2.552843 1.745526 2.582186 4.096804 11 12 13 14 15 11 H 0.000000 12 H 2.387031 0.000000 13 H 1.819499 3.039789 0.000000 14 H 6.429723 5.804824 5.044118 0.000000 15 H 4.154905 2.430245 3.689704 3.756821 0.000000 16 H 3.835583 3.827935 2.225845 3.467366 3.045150 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 -0.655198 1.090325 -0.206154 2 6 0 0.507092 0.571186 0.671691 3 6 0 1.325893 -0.480171 -0.039695 4 6 0 2.616287 -0.379197 -0.279620 5 6 0 -2.041330 -0.990827 0.234096 6 6 0 -1.799068 0.120715 -0.428717 7 1 0 -1.064792 1.991126 0.245922 8 1 0 1.146726 1.407567 0.930904 9 1 0 0.786875 -1.347844 -0.373953 10 1 0 3.156057 -1.147448 -0.799975 11 1 0 -2.899082 -1.595469 0.008603 12 1 0 -2.482836 0.416737 -1.206175 13 1 0 -1.409303 -1.348511 1.023566 14 1 0 3.187894 0.475635 0.032911 15 1 0 -0.253160 1.382868 -1.171158 16 1 0 0.109561 0.173148 1.599753 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3807586 1.9557263 1.7367837 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1769685298 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) = -231.689614597 A.U. after 9 cycles Convg = 0.5361D-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 0.000195752 0.000083585 0.000275513 2 6 -0.000116714 0.000325640 -0.000170344 3 6 0.000000677 0.000004246 0.000039660 4 6 -0.000112476 0.000141408 -0.000088387 5 6 -0.000046826 0.000041515 0.000015406 6 6 -0.000083935 -0.000145950 0.000028389 7 1 -0.000031116 -0.000006835 -0.000069520 8 1 0.000007870 -0.000058903 0.000023890 9 1 0.000008416 -0.000047331 0.000006692 10 1 0.000036364 -0.000044057 0.000026507 11 1 0.000031223 -0.000009932 0.000009712 12 1 0.000027773 -0.000037602 -0.000014832 13 1 0.000040941 0.000001746 0.000010243 14 1 0.000043835 -0.000050821 0.000049401 15 1 -0.000075714 -0.000085119 -0.000070825 16 1 0.000073930 -0.000111592 -0.000071504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325640 RMS 0.000092966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000246075 RMS 0.000049119 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -2.85D-06 DEPred=-2.32D-06 R= 1.23D+00 SS= 1.41D+00 RLast= 3.19D-02 DXNew= 2.1668D+00 9.5631D-02 Trust test= 1.23D+00 RLast= 3.19D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00127 0.00196 0.00894 0.02158 0.02167 Eigenvalues --- 0.02201 0.03470 0.03500 0.05157 0.05408 Eigenvalues --- 0.05970 0.06613 0.07171 0.09865 0.10531 Eigenvalues --- 0.13356 0.13789 0.15753 0.15795 0.16004 Eigenvalues --- 0.16034 0.16060 0.16071 0.21625 0.22095 Eigenvalues --- 0.23825 0.26499 0.33722 0.34386 0.36664 Eigenvalues --- 0.37126 0.37230 0.37232 0.37249 0.37257 Eigenvalues --- 0.37267 0.38106 0.41930 0.45226 0.46979 Eigenvalues --- 0.47811 0.71948 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.93263710D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05324 0.30887 -0.73597 0.16750 0.20637 Iteration 1 RMS(Cart)= 0.00220945 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92208 -0.00025 0.00001 -0.00045 -0.00044 2.92164 R2 2.86474 -0.00015 -0.00053 -0.00012 -0.00065 2.86409 R3 2.05588 0.00006 0.00019 0.00004 0.00022 2.05611 R4 2.05142 0.00006 0.00011 0.00006 0.00017 2.05158 R5 2.85458 0.00004 -0.00050 0.00025 -0.00025 2.85434 R6 2.04916 0.00005 0.00018 0.00002 0.00020 2.04936 R7 2.05082 0.00008 0.00020 0.00005 0.00025 2.05107 R8 2.48761 -0.00002 0.00011 -0.00012 -0.00002 2.48760 R9 2.03102 -0.00004 -0.00007 -0.00002 -0.00009 2.03092 R10 2.02856 0.00000 0.00000 0.00000 0.00000 2.02856 R11 2.03104 0.00002 0.00005 0.00002 0.00007 2.03110 R12 2.48809 0.00005 0.00007 0.00005 0.00013 2.48821 R13 2.02842 0.00000 0.00000 0.00000 -0.00001 2.02842 R14 2.02708 0.00003 0.00005 0.00003 0.00008 2.02716 R15 2.03495 -0.00003 -0.00002 -0.00002 -0.00004 2.03492 A1 2.02170 -0.00007 0.00028 -0.00015 0.00013 2.02184 A2 1.90188 0.00003 -0.00028 0.00017 -0.00011 1.90177 A3 1.89311 0.00003 0.00001 0.00012 0.00014 1.89324 A4 1.88233 0.00002 -0.00005 -0.00006 -0.00011 1.88221 A5 1.89790 0.00005 0.00051 0.00011 0.00062 1.89852 A6 1.86052 -0.00005 -0.00055 -0.00020 -0.00075 1.85977 A7 1.95384 -0.00003 0.00046 -0.00002 0.00044 1.95428 A8 1.89667 0.00003 -0.00029 0.00017 -0.00013 1.89654 A9 1.91058 0.00001 -0.00011 0.00014 0.00003 1.91061 A10 1.90675 0.00000 -0.00013 -0.00010 -0.00024 1.90651 A11 1.92411 0.00004 0.00059 -0.00006 0.00053 1.92464 A12 1.86977 -0.00005 -0.00057 -0.00013 -0.00070 1.86908 A13 2.16976 0.00004 0.00019 -0.00009 0.00010 2.16986 A14 2.02250 -0.00001 0.00024 0.00004 0.00028 2.02278 A15 2.09077 -0.00003 -0.00043 0.00005 -0.00038 2.09039 A16 2.12510 0.00002 -0.00001 0.00005 0.00005 2.12515 A17 2.12862 0.00002 0.00019 0.00001 0.00020 2.12883 A18 2.02946 -0.00004 -0.00019 -0.00007 -0.00025 2.02920 A19 2.11394 0.00002 0.00008 0.00006 0.00014 2.11409 A20 2.14551 0.00002 0.00003 0.00004 0.00007 2.14558 A21 2.02373 -0.00004 -0.00011 -0.00010 -0.00022 2.02352 A22 2.22044 0.00002 0.00012 0.00000 0.00012 2.22056 A23 1.99247 -0.00002 -0.00002 -0.00004 -0.00007 1.99241 A24 2.06996 0.00000 -0.00011 0.00004 -0.00007 2.06989 D1 1.24377 0.00000 -0.00246 0.00037 -0.00209 1.24168 D2 -2.93189 -0.00001 -0.00254 0.00034 -0.00220 -2.93408 D3 -0.89521 -0.00004 -0.00345 0.00037 -0.00309 -0.89830 D4 -2.91409 0.00000 -0.00255 0.00032 -0.00223 -2.91633 D5 -0.80656 -0.00001 -0.00262 0.00029 -0.00234 -0.80890 D6 1.23011 -0.00004 -0.00354 0.00031 -0.00323 1.22689 D7 -0.89515 -0.00004 -0.00335 0.00024 -0.00311 -0.89827 D8 1.21238 -0.00004 -0.00342 0.00021 -0.00322 1.20916 D9 -3.03413 -0.00008 -0.00434 0.00023 -0.00411 -3.03824 D10 0.24948 -0.00002 0.00017 -0.00191 -0.00174 0.24775 D11 -2.91972 -0.00003 -0.00045 -0.00184 -0.00230 -2.92202 D12 -1.88623 -0.00002 0.00038 -0.00198 -0.00159 -1.88782 D13 1.22775 -0.00003 -0.00024 -0.00191 -0.00216 1.22560 D14 2.38587 0.00000 0.00079 -0.00176 -0.00097 2.38490 D15 -0.78333 0.00000 0.00017 -0.00170 -0.00153 -0.78486 D16 2.11540 0.00000 -0.00042 -0.00053 -0.00095 2.11445 D17 -1.00746 -0.00001 -0.00059 -0.00034 -0.00093 -1.00839 D18 0.01373 -0.00001 -0.00025 -0.00066 -0.00091 0.01281 D19 -3.10913 -0.00002 -0.00043 -0.00046 -0.00089 -3.11002 D20 -2.03653 0.00002 0.00017 -0.00041 -0.00023 -2.03676 D21 1.12380 0.00001 0.00000 -0.00021 -0.00021 1.12359 D22 -3.12843 -0.00005 -0.00052 0.00021 -0.00030 -3.12873 D23 0.01222 0.00006 -0.00017 0.00148 0.00131 0.01353 D24 -0.00626 -0.00004 -0.00033 0.00001 -0.00032 -0.00658 D25 3.13439 0.00007 0.00001 0.00128 0.00129 3.13569 D26 3.11510 -0.00001 -0.00128 0.00039 -0.00088 3.11422 D27 0.00220 -0.00001 -0.00063 0.00033 -0.00030 0.00190 D28 -0.02424 0.00001 0.00033 0.00013 0.00046 -0.02378 D29 -3.13714 0.00001 0.00098 0.00007 0.00105 -3.13609 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.006934 0.001800 NO RMS Displacement 0.002210 0.001200 NO Predicted change in Energy=-7.503394D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027926 1.581059 -0.196178 2 6 0 0.585456 0.655170 0.879373 3 6 0 0.201321 1.080427 2.276891 4 6 0 -0.441587 0.316603 3.134852 5 6 0 1.685273 3.398858 0.257732 6 6 0 0.562376 2.974278 -0.283143 7 1 0 0.081529 1.111136 -1.171387 8 1 0 0.237176 -0.357035 0.705509 9 1 0 0.469920 2.083819 2.552710 10 1 0 -0.704515 0.665471 4.115409 11 1 0 2.025118 4.406548 0.112001 12 1 0 -0.013504 3.660354 -0.880828 13 1 0 2.314938 2.773897 0.860800 14 1 0 -0.732045 -0.689888 2.894369 15 1 0 -1.094393 1.664326 -0.010826 16 1 0 1.665580 0.643474 0.773344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546066 0.000000 3 C 2.533625 1.510450 0.000000 4 C 3.586882 2.501325 1.316379 0.000000 5 C 2.538795 3.020573 3.413831 4.722462 0.000000 6 C 1.515612 2.594271 3.204811 4.444533 1.316705 7 H 1.088045 2.160432 3.450495 4.410060 3.138160 8 H 2.153957 1.084475 2.129982 2.610788 4.050213 9 H 2.838486 2.203280 1.074717 2.071904 2.910900 10 H 4.459356 3.483684 2.091142 1.073467 5.297562 11 H 3.506188 4.090761 4.367616 5.652425 1.073393 12 H 2.189159 3.533863 4.083303 5.243053 2.061684 13 H 2.833563 2.735043 3.056229 4.336824 1.072728 14 H 3.899290 2.757752 2.094389 1.074812 5.432598 15 H 1.085652 2.152381 2.693225 3.483935 3.287441 16 H 2.164949 1.085379 2.143743 3.181779 2.803281 6 7 8 9 10 6 C 0.000000 7 H 2.119314 0.000000 8 H 3.490106 2.387989 0.000000 9 H 2.973808 3.868574 3.069868 0.000000 10 H 5.126682 5.363459 3.682352 2.415167 0.000000 11 H 2.084983 4.035390 5.122570 3.710900 6.121587 12 H 1.076831 2.567483 4.326514 3.808982 5.865936 13 H 2.102435 3.447125 3.760844 2.596702 4.914777 14 H 5.019783 4.520615 2.416876 3.042186 1.824471 15 H 2.129558 1.742330 2.524305 3.032288 4.263277 16 H 2.786732 2.551451 1.745267 2.582700 4.097222 11 12 13 14 15 11 H 0.000000 12 H 2.387153 0.000000 13 H 1.819408 3.039855 0.000000 14 H 6.427844 5.804568 5.041559 0.000000 15 H 4.155265 2.430916 3.689772 3.756830 0.000000 16 H 3.837626 3.828469 2.228905 3.467738 3.045409 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 -0.655758 1.090598 -0.206395 2 6 0 0.507058 0.572840 0.671161 3 6 0 1.325084 -0.480165 -0.038395 4 6 0 2.615116 -0.379650 -0.280407 5 6 0 -2.039143 -0.992199 0.233699 6 6 0 -1.798731 0.120311 -0.428293 7 1 0 -1.066016 1.991243 0.245676 8 1 0 1.147293 1.409646 0.927952 9 1 0 0.786105 -1.348947 -0.369660 10 1 0 3.154380 -1.149344 -0.799152 11 1 0 -2.897043 -1.597052 0.009346 12 1 0 -2.484105 0.416756 -1.204145 13 1 0 -1.406010 -1.350008 1.022280 14 1 0 3.187458 0.475534 0.029927 15 1 0 -0.254204 1.384135 -1.171397 16 1 0 0.110392 0.177630 1.600953 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3732167 1.9577026 1.7376440 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1978905259 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) = -231.689615592 A.U. after 9 cycles Convg = 0.2136D-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 0.000053908 -0.000074845 0.000146260 2 6 -0.000006565 0.000067854 -0.000211754 3 6 -0.000033183 0.000046604 0.000111548 4 6 -0.000025135 0.000024639 -0.000030991 5 6 -0.000018111 -0.000035897 -0.000080067 6 6 0.000028020 0.000020308 0.000027152 7 1 0.000004264 0.000011667 -0.000012277 8 1 -0.000004873 0.000000854 0.000024038 9 1 -0.000007731 -0.000011979 -0.000016915 10 1 0.000020866 -0.000016671 0.000014062 11 1 -0.000008502 0.000006762 0.000023926 12 1 0.000006993 -0.000006412 0.000003341 13 1 -0.000009205 0.000008420 0.000023853 14 1 -0.000000899 -0.000004584 0.000004691 15 1 -0.000012044 -0.000014564 -0.000012904 16 1 0.000012195 -0.000022156 -0.000013964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211754 RMS 0.000048410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000151605 RMS 0.000025179 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= -9.95D-07 DEPred=-7.50D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.04D-02 DXMaxT set to 1.29D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00147 0.00198 0.00751 0.02161 0.02167 Eigenvalues --- 0.02279 0.03518 0.03885 0.05126 0.05415 Eigenvalues --- 0.05769 0.06605 0.06970 0.09808 0.10547 Eigenvalues --- 0.13306 0.13786 0.15538 0.15895 0.16003 Eigenvalues --- 0.16041 0.16053 0.16126 0.21878 0.22199 Eigenvalues --- 0.23328 0.26506 0.33724 0.34395 0.34629 Eigenvalues --- 0.37134 0.37229 0.37231 0.37253 0.37259 Eigenvalues --- 0.37266 0.37643 0.40722 0.46685 0.46948 Eigenvalues --- 0.47473 0.72865 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.00995190D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05026 0.04898 -0.13924 -0.07784 0.11785 Iteration 1 RMS(Cart)= 0.00074507 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92164 -0.00015 -0.00015 -0.00023 -0.00038 2.92126 R2 2.86409 -0.00001 -0.00015 0.00003 -0.00011 2.86398 R3 2.05611 0.00001 0.00006 0.00000 0.00006 2.05617 R4 2.05158 0.00001 0.00004 0.00000 0.00004 2.05163 R5 2.85434 0.00010 -0.00009 0.00024 0.00015 2.85449 R6 2.04936 0.00000 0.00006 -0.00002 0.00003 2.04940 R7 2.05107 0.00001 0.00007 0.00000 0.00007 2.05114 R8 2.48760 -0.00001 -0.00001 0.00003 0.00002 2.48762 R9 2.03092 -0.00002 -0.00004 -0.00002 -0.00006 2.03087 R10 2.02856 0.00000 0.00000 0.00001 0.00001 2.02857 R11 2.03110 0.00000 0.00002 0.00000 0.00002 2.03112 R12 2.48821 -0.00005 -0.00001 -0.00004 -0.00005 2.48816 R13 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R14 2.02716 0.00000 0.00002 0.00000 0.00002 2.02718 R15 2.03492 -0.00001 -0.00002 -0.00001 -0.00003 2.03489 A1 2.02184 -0.00001 0.00008 -0.00003 0.00005 2.02189 A2 1.90177 0.00001 -0.00006 0.00007 0.00000 1.90177 A3 1.89324 0.00001 0.00003 0.00004 0.00007 1.89331 A4 1.88221 0.00000 -0.00004 -0.00006 -0.00010 1.88211 A5 1.89852 0.00001 0.00018 -0.00003 0.00015 1.89867 A6 1.85977 -0.00001 -0.00022 0.00002 -0.00019 1.85958 A7 1.95428 -0.00003 0.00013 -0.00011 0.00002 1.95430 A8 1.89654 0.00002 0.00000 0.00004 0.00004 1.89659 A9 1.91061 0.00001 0.00002 0.00008 0.00010 1.91071 A10 1.90651 -0.00001 -0.00009 -0.00009 -0.00018 1.90633 A11 1.92464 0.00002 0.00015 0.00003 0.00018 1.92482 A12 1.86908 -0.00001 -0.00023 0.00006 -0.00017 1.86891 A13 2.16986 -0.00001 0.00006 -0.00009 -0.00002 2.16984 A14 2.02278 -0.00001 0.00001 0.00001 0.00002 2.02280 A15 2.09039 0.00001 -0.00007 0.00008 0.00000 2.09040 A16 2.12515 0.00001 0.00001 0.00004 0.00005 2.12520 A17 2.12883 0.00000 0.00007 -0.00002 0.00005 2.12888 A18 2.02920 -0.00001 -0.00008 -0.00002 -0.00010 2.02911 A19 2.11409 0.00000 0.00003 0.00001 0.00005 2.11414 A20 2.14558 0.00000 0.00002 0.00000 0.00002 2.14560 A21 2.02352 -0.00001 -0.00006 -0.00001 -0.00007 2.02345 A22 2.22056 0.00000 0.00001 -0.00001 0.00000 2.22056 A23 1.99241 0.00000 0.00003 -0.00001 0.00002 1.99242 A24 2.06989 0.00000 -0.00005 0.00003 -0.00002 2.06987 D1 1.24168 0.00000 -0.00094 0.00004 -0.00091 1.24077 D2 -2.93408 -0.00001 -0.00097 -0.00012 -0.00109 -2.93517 D3 -0.89830 0.00000 -0.00124 0.00002 -0.00121 -0.89951 D4 -2.91633 0.00000 -0.00099 -0.00002 -0.00100 -2.91733 D5 -0.80890 -0.00002 -0.00101 -0.00018 -0.00119 -0.81009 D6 1.22689 -0.00001 -0.00128 -0.00003 -0.00131 1.22557 D7 -0.89827 0.00000 -0.00126 0.00007 -0.00119 -0.89946 D8 1.20916 -0.00002 -0.00128 -0.00009 -0.00138 1.20778 D9 -3.03824 -0.00001 -0.00155 0.00005 -0.00150 -3.03974 D10 0.24775 -0.00001 0.00077 -0.00062 0.00015 0.24790 D11 -2.92202 0.00000 0.00059 -0.00059 0.00000 -2.92202 D12 -1.88782 -0.00001 0.00083 -0.00064 0.00019 -1.88763 D13 1.22560 -0.00001 0.00065 -0.00061 0.00004 1.22564 D14 2.38490 0.00000 0.00101 -0.00062 0.00040 2.38530 D15 -0.78486 0.00000 0.00083 -0.00058 0.00024 -0.78462 D16 2.11445 0.00000 0.00060 -0.00060 0.00000 2.11445 D17 -1.00839 0.00000 0.00055 -0.00057 -0.00002 -1.00841 D18 0.01281 0.00000 0.00057 -0.00052 0.00005 0.01287 D19 -3.11002 0.00000 0.00052 -0.00049 0.00003 -3.10999 D20 -2.03676 0.00000 0.00082 -0.00056 0.00026 -2.03650 D21 1.12359 0.00000 0.00077 -0.00053 0.00024 1.12383 D22 -3.12873 -0.00003 -0.00004 -0.00053 -0.00057 -3.12930 D23 0.01353 0.00000 -0.00011 -0.00027 -0.00038 0.01316 D24 -0.00658 -0.00002 0.00001 -0.00056 -0.00054 -0.00712 D25 3.13569 0.00000 -0.00006 -0.00030 -0.00035 3.13533 D26 3.11422 0.00002 0.00007 0.00010 0.00017 3.11438 D27 0.00190 0.00002 0.00026 0.00007 0.00032 0.00222 D28 -0.02378 -0.00002 -0.00023 -0.00031 -0.00054 -0.02431 D29 -3.13609 -0.00002 -0.00004 -0.00034 -0.00038 -3.13647 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001887 0.001800 NO RMS Displacement 0.000745 0.001200 YES Predicted change in Energy=-1.251797D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027767 1.580847 -0.196396 2 6 0 0.585352 0.654970 0.879027 3 6 0 0.201686 1.080604 2.276644 4 6 0 -0.441377 0.317150 3.134833 5 6 0 1.684911 3.398849 0.258247 6 6 0 0.562226 2.974159 -0.282922 7 1 0 0.082198 1.111183 -1.171709 8 1 0 0.236466 -0.357109 0.705531 9 1 0 0.470787 2.083878 2.552289 10 1 0 -0.703522 0.666023 4.115602 11 1 0 2.024528 4.406682 0.112970 12 1 0 -0.013596 3.660214 -0.880660 13 1 0 2.314380 2.774030 0.861684 14 1 0 -0.732640 -0.689141 2.894448 15 1 0 -1.094388 1.663684 -0.011616 16 1 0 1.665471 0.642476 0.772656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545865 0.000000 3 C 2.533539 1.510530 0.000000 4 C 3.586794 2.501391 1.316389 0.000000 5 C 2.538719 3.020474 3.412937 4.721516 0.000000 6 C 1.515551 2.594089 3.204203 4.443868 1.316680 7 H 1.088077 2.160280 3.450559 4.410320 3.137974 8 H 2.153826 1.084494 2.129936 2.610671 4.050342 9 H 2.838462 2.203341 1.074688 2.071890 2.909617 10 H 4.459470 3.483783 2.091183 1.073471 5.296427 11 H 3.506132 4.090649 4.366581 5.651249 1.073393 12 H 2.189106 3.533657 4.082806 5.242448 2.061637 13 H 2.833526 2.735005 3.055042 4.335627 1.072738 14 H 3.899104 2.757837 2.094433 1.074822 5.431922 15 H 1.085673 2.152272 2.693683 3.484210 3.287572 16 H 2.164869 1.085416 2.143970 3.181906 2.804030 6 7 8 9 10 6 C 0.000000 7 H 2.119210 0.000000 8 H 3.490058 2.388244 0.000000 9 H 2.973109 3.868501 3.069827 0.000000 10 H 5.126073 5.363878 3.682249 2.415215 0.000000 11 H 2.084989 4.035264 5.122694 3.709421 6.120119 12 H 1.076817 2.567381 4.326363 3.808490 5.865477 13 H 2.102431 3.447083 3.761136 2.594858 4.913188 14 H 5.019176 4.520925 2.416769 3.042195 1.824427 15 H 2.129630 1.742248 2.523703 3.033141 4.264040 16 H 2.787138 2.550882 1.745202 2.583023 4.097313 11 12 13 14 15 11 H 0.000000 12 H 2.387146 0.000000 13 H 1.819378 3.039829 0.000000 14 H 6.426975 5.803909 5.040835 0.000000 15 H 4.155382 2.430943 3.689881 3.756575 0.000000 16 H 3.838405 3.828769 2.229918 3.467874 3.045451 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 -0.655886 1.090686 -0.206495 2 6 0 0.507003 0.573538 0.670970 3 6 0 1.324740 -0.480165 -0.038056 4 6 0 2.614717 -0.379950 -0.280536 5 6 0 -2.038560 -0.992440 0.233838 6 6 0 -1.798464 0.120013 -0.428317 7 1 0 -1.066572 1.991179 0.245569 8 1 0 1.147559 1.410421 0.926785 9 1 0 0.785600 -1.349141 -0.368454 10 1 0 3.153907 -1.150299 -0.798394 11 1 0 -2.896139 -1.597734 0.009446 12 1 0 -2.483949 0.416142 -1.204172 13 1 0 -1.405127 -1.350163 1.022231 14 1 0 3.187205 0.475566 0.028644 15 1 0 -0.254486 1.384598 -1.171472 16 1 0 0.110703 0.179336 1.601389 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3705995 1.9583896 1.7379932 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2062539753 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) = -231.689615725 A.U. after 8 cycles Convg = 0.2425D-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 0.000002559 -0.000075175 0.000049973 2 6 -0.000003489 -0.000000388 -0.000129415 3 6 -0.000018936 0.000013375 0.000093348 4 6 -0.000012768 0.000013146 -0.000031822 5 6 -0.000004626 -0.000011785 -0.000011335 6 6 0.000016819 0.000033401 -0.000000331 7 1 0.000007517 0.000013333 0.000000542 8 1 -0.000006097 0.000009306 0.000013500 9 1 0.000007983 -0.000004380 -0.000003263 10 1 0.000001705 0.000000827 0.000000440 11 1 -0.000004633 0.000002769 0.000005366 12 1 0.000001091 -0.000001044 -0.000004075 13 1 -0.000002363 -0.000001080 -0.000000289 14 1 0.000017135 -0.000003328 0.000003215 15 1 0.000005410 0.000004665 0.000002653 16 1 -0.000007305 0.000006358 0.000011493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129415 RMS 0.000028330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000064065 RMS 0.000012869 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 DE= -1.33D-07 DEPred=-1.25D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.93D-03 DXMaxT set to 1.29D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00206 0.00683 0.02165 0.02167 Eigenvalues --- 0.02647 0.03532 0.04370 0.05187 0.05432 Eigenvalues --- 0.05736 0.06523 0.06659 0.09589 0.10529 Eigenvalues --- 0.13345 0.13765 0.15532 0.15927 0.16003 Eigenvalues --- 0.16036 0.16047 0.16096 0.21808 0.22214 Eigenvalues --- 0.24059 0.26510 0.32326 0.33727 0.34401 Eigenvalues --- 0.37134 0.37228 0.37231 0.37254 0.37256 Eigenvalues --- 0.37267 0.37513 0.39468 0.44020 0.46979 Eigenvalues --- 0.47664 0.71923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.10484129D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01194 0.04943 -0.07814 -0.01290 0.02968 Iteration 1 RMS(Cart)= 0.00020103 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92126 -0.00006 -0.00008 -0.00013 -0.00021 2.92106 R2 2.86398 0.00002 -0.00002 0.00005 0.00003 2.86401 R3 2.05617 -0.00001 0.00002 -0.00001 0.00000 2.05617 R4 2.05163 0.00000 0.00001 -0.00001 0.00000 2.05162 R5 2.85449 0.00006 0.00002 0.00015 0.00016 2.85465 R6 2.04940 -0.00001 0.00001 -0.00002 -0.00001 2.04938 R7 2.05114 -0.00001 0.00002 -0.00002 0.00000 2.05113 R8 2.48762 -0.00003 -0.00001 -0.00003 -0.00004 2.48757 R9 2.03087 0.00000 -0.00001 -0.00001 -0.00002 2.03084 R10 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R11 2.03112 0.00000 0.00001 -0.00001 0.00000 2.03112 R12 2.48816 -0.00002 0.00001 -0.00003 -0.00002 2.48814 R13 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R14 2.02718 0.00000 0.00001 -0.00001 0.00000 2.02718 R15 2.03489 0.00000 -0.00001 0.00000 -0.00001 2.03488 A1 2.02189 0.00000 -0.00002 0.00005 0.00003 2.02191 A2 1.90177 0.00001 0.00000 0.00005 0.00005 1.90183 A3 1.89331 0.00000 0.00003 0.00001 0.00003 1.89335 A4 1.88211 -0.00001 0.00000 -0.00010 -0.00010 1.88201 A5 1.89867 0.00000 0.00004 -0.00004 0.00000 1.89867 A6 1.85958 0.00000 -0.00005 0.00004 -0.00001 1.85957 A7 1.95430 0.00000 0.00001 0.00000 0.00001 1.95431 A8 1.89659 0.00000 0.00002 0.00005 0.00007 1.89665 A9 1.91071 0.00000 0.00003 0.00004 0.00007 1.91078 A10 1.90633 -0.00001 -0.00001 -0.00011 -0.00012 1.90620 A11 1.92482 -0.00001 0.00000 -0.00005 -0.00005 1.92477 A12 1.86891 0.00001 -0.00006 0.00008 0.00002 1.86893 A13 2.16984 -0.00002 0.00001 -0.00007 -0.00006 2.16978 A14 2.02280 0.00000 -0.00001 0.00000 -0.00001 2.02279 A15 2.09040 0.00001 0.00000 0.00007 0.00007 2.09047 A16 2.12520 0.00000 0.00001 0.00001 0.00001 2.12522 A17 2.12888 0.00000 0.00001 -0.00002 -0.00001 2.12887 A18 2.02911 0.00000 -0.00002 0.00001 -0.00001 2.02910 A19 2.11414 0.00000 0.00002 -0.00001 0.00001 2.11415 A20 2.14560 0.00000 0.00000 0.00000 0.00000 2.14560 A21 2.02345 0.00000 -0.00002 0.00001 -0.00001 2.02344 A22 2.22056 -0.00001 -0.00002 0.00001 -0.00002 2.22055 A23 1.99242 0.00000 0.00002 -0.00002 0.00000 1.99243 A24 2.06987 0.00001 0.00000 0.00001 0.00001 2.06988 D1 1.24077 0.00000 -0.00036 0.00018 -0.00018 1.24059 D2 -2.93517 0.00000 -0.00035 0.00007 -0.00028 -2.93545 D3 -0.89951 0.00001 -0.00039 0.00021 -0.00018 -0.89969 D4 -2.91733 -0.00001 -0.00037 0.00011 -0.00026 -2.91759 D5 -0.81009 -0.00001 -0.00036 0.00000 -0.00036 -0.81045 D6 1.22557 0.00000 -0.00040 0.00015 -0.00026 1.22532 D7 -0.89946 0.00000 -0.00041 0.00019 -0.00022 -0.89968 D8 1.20778 0.00000 -0.00040 0.00008 -0.00032 1.20746 D9 -3.03974 0.00001 -0.00045 0.00023 -0.00022 -3.03996 D10 0.24790 0.00000 0.00061 -0.00054 0.00007 0.24796 D11 -2.92202 0.00000 0.00056 -0.00057 0.00000 -2.92202 D12 -1.88763 0.00000 0.00062 -0.00056 0.00006 -1.88757 D13 1.22564 0.00000 0.00057 -0.00058 -0.00001 1.22563 D14 2.38530 0.00000 0.00066 -0.00053 0.00013 2.38542 D15 -0.78462 0.00000 0.00061 -0.00055 0.00006 -0.78456 D16 2.11445 0.00000 0.00027 -0.00004 0.00023 2.11468 D17 -1.00841 0.00000 0.00024 0.00001 0.00025 -1.00816 D18 0.01287 0.00000 0.00024 -0.00002 0.00022 0.01309 D19 -3.10999 0.00000 0.00021 0.00003 0.00024 -3.10975 D20 -2.03650 0.00000 0.00032 -0.00001 0.00030 -2.03620 D21 1.12383 0.00000 0.00029 0.00003 0.00032 1.12415 D22 -3.12930 0.00000 -0.00007 0.00016 0.00009 -3.12921 D23 0.01316 0.00001 0.00009 0.00033 0.00042 0.01358 D24 -0.00712 0.00000 -0.00004 0.00011 0.00007 -0.00706 D25 3.13533 0.00001 0.00012 0.00029 0.00040 3.13574 D26 3.11438 0.00001 -0.00002 0.00015 0.00014 3.11452 D27 0.00222 0.00001 0.00003 0.00018 0.00021 0.00243 D28 -0.02431 0.00000 -0.00006 0.00002 -0.00003 -0.02434 D29 -3.13647 0.00000 0.00000 0.00005 0.00004 -3.13643 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000959 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-2.712371D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5459 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5156 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0881 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0857 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5105 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0845 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0854 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3164 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0747 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0735 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0748 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3167 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0727 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.8455 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.9636 -DE/DX = 0.0 ! ! A3 A(2,1,15) 108.4789 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8371 -DE/DX = 0.0 ! ! A5 A(6,1,15) 108.7859 -DE/DX = 0.0 ! ! A6 A(7,1,15) 106.5459 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9729 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.6664 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.4754 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.2246 -DE/DX = 0.0 ! ! A11 A(3,2,16) 110.284 -DE/DX = 0.0 ! ! A12 A(8,2,16) 107.0804 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.3226 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.8979 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.7708 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.7651 -DE/DX = 0.0 ! ! A17 A(3,4,14) 121.9756 -DE/DX = 0.0 ! ! A18 A(10,4,14) 116.2593 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.1311 -DE/DX = 0.0 ! ! A20 A(6,5,13) 122.9336 -DE/DX = 0.0 ! ! A21 A(11,5,13) 115.9352 -DE/DX = 0.0 ! ! A22 A(1,6,5) 127.2289 -DE/DX = 0.0 ! ! A23 A(1,6,12) 114.1575 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.5946 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 71.091 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -168.173 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -51.5381 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -167.1507 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -46.4146 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 70.2203 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -51.5352 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) 69.2008 -DE/DX = 0.0 ! ! D9 D(15,1,2,16) -174.1643 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 14.2034 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -167.4194 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -108.1533 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 70.2239 -DE/DX = 0.0 ! ! D14 D(15,1,6,5) 136.6673 -DE/DX = 0.0 ! ! D15 D(15,1,6,12) -44.9554 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 121.1489 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -57.7775 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 0.7372 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -178.1892 -DE/DX = 0.0 ! ! D20 D(16,2,3,4) -116.6828 -DE/DX = 0.0 ! ! D21 D(16,2,3,9) 64.3908 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.2955 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) 0.7539 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.4081 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) 179.6413 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) 178.441 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) 0.1274 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) -1.3929 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) -179.7065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027767 1.580847 -0.196396 2 6 0 0.585352 0.654970 0.879027 3 6 0 0.201686 1.080604 2.276644 4 6 0 -0.441377 0.317150 3.134833 5 6 0 1.684911 3.398849 0.258247 6 6 0 0.562226 2.974159 -0.282922 7 1 0 0.082198 1.111183 -1.171709 8 1 0 0.236466 -0.357109 0.705531 9 1 0 0.470787 2.083878 2.552289 10 1 0 -0.703522 0.666023 4.115602 11 1 0 2.024528 4.406682 0.112970 12 1 0 -0.013596 3.660214 -0.880660 13 1 0 2.314380 2.774030 0.861684 14 1 0 -0.732640 -0.689141 2.894448 15 1 0 -1.094388 1.663684 -0.011616 16 1 0 1.665471 0.642476 0.772656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545865 0.000000 3 C 2.533539 1.510530 0.000000 4 C 3.586794 2.501391 1.316389 0.000000 5 C 2.538719 3.020474 3.412937 4.721516 0.000000 6 C 1.515551 2.594089 3.204203 4.443868 1.316680 7 H 1.088077 2.160280 3.450559 4.410320 3.137974 8 H 2.153826 1.084494 2.129936 2.610671 4.050342 9 H 2.838462 2.203341 1.074688 2.071890 2.909617 10 H 4.459470 3.483783 2.091183 1.073471 5.296427 11 H 3.506132 4.090649 4.366581 5.651249 1.073393 12 H 2.189106 3.533657 4.082806 5.242448 2.061637 13 H 2.833526 2.735005 3.055042 4.335627 1.072738 14 H 3.899104 2.757837 2.094433 1.074822 5.431922 15 H 1.085673 2.152272 2.693683 3.484210 3.287572 16 H 2.164869 1.085416 2.143970 3.181906 2.804030 6 7 8 9 10 6 C 0.000000 7 H 2.119210 0.000000 8 H 3.490058 2.388244 0.000000 9 H 2.973109 3.868501 3.069827 0.000000 10 H 5.126073 5.363878 3.682249 2.415215 0.000000 11 H 2.084989 4.035264 5.122694 3.709421 6.120119 12 H 1.076817 2.567381 4.326363 3.808490 5.865477 13 H 2.102431 3.447083 3.761136 2.594858 4.913188 14 H 5.019176 4.520925 2.416769 3.042195 1.824427 15 H 2.129630 1.742248 2.523703 3.033141 4.264040 16 H 2.787138 2.550882 1.745202 2.583023 4.097313 11 12 13 14 15 11 H 0.000000 12 H 2.387146 0.000000 13 H 1.819378 3.039829 0.000000 14 H 6.426975 5.803909 5.040835 0.000000 15 H 4.155382 2.430943 3.689881 3.756575 0.000000 16 H 3.838405 3.828769 2.229918 3.467874 3.045451 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 -0.655886 1.090686 -0.206495 2 6 0 0.507003 0.573538 0.670970 3 6 0 1.324740 -0.480165 -0.038056 4 6 0 2.614717 -0.379950 -0.280536 5 6 0 -2.038560 -0.992440 0.233838 6 6 0 -1.798464 0.120013 -0.428317 7 1 0 -1.066572 1.991179 0.245569 8 1 0 1.147559 1.410421 0.926785 9 1 0 0.785600 -1.349141 -0.368454 10 1 0 3.153907 -1.150299 -0.798394 11 1 0 -2.896139 -1.597734 0.009446 12 1 0 -2.483949 0.416142 -1.204172 13 1 0 -1.405127 -1.350163 1.022231 14 1 0 3.187205 0.475566 0.028644 15 1 0 -0.254486 1.384598 -1.171472 16 1 0 0.110703 0.179336 1.601389 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3705995 1.9583896 1.7379932 ********************************************************************** 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 -- -11.17557 -11.17041 -11.16843 -11.16731 -11.15740 Alpha occ. eigenvalues -- -11.15443 -1.10016 -1.04827 -0.97537 -0.87754 Alpha occ. eigenvalues -- -0.76371 -0.73676 -0.66512 -0.62567 -0.60942 Alpha occ. eigenvalues -- -0.59612 -0.55349 -0.52491 -0.50017 -0.47584 Alpha occ. eigenvalues -- -0.46446 -0.36534 -0.35639 Alpha virt. eigenvalues -- 0.18846 0.19531 0.27460 0.29109 0.30967 Alpha virt. eigenvalues -- 0.32086 0.33600 0.35591 0.37047 0.38340 Alpha virt. eigenvalues -- 0.38584 0.40856 0.41992 0.51307 0.51742 Alpha virt. eigenvalues -- 0.59880 0.62281 0.84389 0.91482 0.93318 Alpha virt. eigenvalues -- 0.96474 0.98613 1.01177 1.03130 1.05965 Alpha virt. eigenvalues -- 1.07264 1.10378 1.11516 1.12183 1.13776 Alpha virt. eigenvalues -- 1.18134 1.20421 1.30078 1.33295 1.33919 Alpha virt. eigenvalues -- 1.37843 1.39151 1.39463 1.40807 1.43767 Alpha virt. eigenvalues -- 1.45594 1.47219 1.59947 1.64426 1.66546 Alpha virt. eigenvalues -- 1.73582 1.75849 1.99734 2.06048 2.29492 Alpha virt. eigenvalues -- 2.54708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452423 0.254632 -0.092494 0.000542 -0.069926 0.264556 2 C 0.254632 5.435333 0.270603 -0.080304 -0.004268 -0.071676 3 C -0.092494 0.270603 5.292493 0.543260 -0.000782 0.001994 4 C 0.000542 -0.080304 0.543260 5.197627 0.000082 0.000150 5 C -0.069926 -0.004268 -0.000782 0.000082 5.213194 0.543323 6 C 0.264556 -0.071676 0.001994 0.000150 0.543323 5.257836 7 H 0.384877 -0.039089 0.003913 -0.000017 -0.000077 -0.049775 8 H -0.039834 0.396046 -0.051087 0.001762 -0.000040 0.003141 9 H -0.001414 -0.037771 0.396224 -0.039354 0.001914 0.002486 10 H -0.000075 0.002684 -0.051676 0.396617 0.000000 0.000001 11 H 0.002439 0.000041 -0.000007 0.000000 0.397769 -0.051109 12 H -0.040846 0.002176 -0.000077 0.000000 -0.045095 0.403746 13 H -0.002591 -0.000063 -0.000088 0.000026 0.398275 -0.051208 14 H 0.000034 -0.001775 -0.054721 0.399617 0.000000 -0.000001 15 H 0.381803 -0.042937 -0.001034 0.000798 0.001861 -0.047591 16 H -0.046592 0.384670 -0.047948 0.000436 0.000829 -0.002215 7 8 9 10 11 12 1 C 0.384877 -0.039834 -0.001414 -0.000075 0.002439 -0.040846 2 C -0.039089 0.396046 -0.037771 0.002684 0.000041 0.002176 3 C 0.003913 -0.051087 0.396224 -0.051676 -0.000007 -0.000077 4 C -0.000017 0.001762 -0.039354 0.396617 0.000000 0.000000 5 C -0.000077 -0.000040 0.001914 0.000000 0.397769 -0.045095 6 C -0.049775 0.003141 0.002486 0.000001 -0.051109 0.403746 7 H 0.502876 -0.002523 0.000018 0.000001 -0.000059 0.000126 8 H -0.002523 0.491221 0.002105 0.000067 0.000000 -0.000028 9 H 0.000018 0.002105 0.440932 -0.001927 0.000034 -0.000002 10 H 0.000001 0.000067 -0.001927 0.467614 0.000000 0.000000 11 H -0.000059 0.000000 0.000034 0.000000 0.463659 -0.002687 12 H 0.000126 -0.000028 -0.000002 0.000000 -0.002687 0.460180 13 H 0.000066 0.000021 0.000120 0.000000 -0.022116 0.002263 14 H -0.000002 0.002423 0.002184 -0.021929 0.000000 0.000000 15 H -0.026785 -0.000656 0.000056 -0.000012 -0.000046 -0.001426 16 H -0.000845 -0.023902 -0.000478 -0.000063 -0.000023 0.000005 13 14 15 16 1 C -0.002591 0.000034 0.381803 -0.046592 2 C -0.000063 -0.001775 -0.042937 0.384670 3 C -0.000088 -0.054721 -0.001034 -0.047948 4 C 0.000026 0.399617 0.000798 0.000436 5 C 0.398275 0.000000 0.001861 0.000829 6 C -0.051208 -0.000001 -0.047591 -0.002215 7 H 0.000066 -0.000002 -0.026785 -0.000845 8 H 0.000021 0.002423 -0.000656 -0.023902 9 H 0.000120 0.002184 0.000056 -0.000478 10 H 0.000000 -0.021929 -0.000012 -0.000063 11 H -0.022116 0.000000 -0.000046 -0.000023 12 H 0.002263 0.000000 -0.001426 0.000005 13 H 0.465372 0.000000 0.000039 0.001449 14 H 0.000000 0.472492 0.000054 0.000082 15 H 0.000039 0.000054 0.505614 0.003360 16 H 0.001449 0.000082 0.003360 0.507666 Mulliken atomic charges: 1 1 C -0.447532 2 C -0.468302 3 C -0.208574 4 C -0.421243 5 C -0.437057 6 C -0.203661 7 H 0.227295 8 H 0.221284 9 H 0.234875 10 H 0.208699 11 H 0.212104 12 H 0.221664 13 H 0.208436 14 H 0.201542 15 H 0.226902 16 H 0.223567 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006665 2 C -0.023451 3 C 0.026301 4 C -0.011002 5 C -0.016517 6 C 0.018004 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 750.6356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2281 Y= 0.3785 Z= -0.0427 Tot= 0.4440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7196 YY= -37.6411 ZZ= -40.0122 XY= 0.8783 XZ= 0.6974 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0713 YY= 1.1499 ZZ= -1.2212 XY= 0.8783 XZ= 0.6974 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4449 YYY= 0.5174 ZZZ= 0.6897 XYY= -1.0231 XXY= -1.1190 XXZ= -6.7570 XZZ= -2.3370 YZZ= 0.7197 YYZ= 0.3022 XYZ= 4.2540 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.1179 YYYY= -195.5214 ZZZZ= -100.8911 XXXY= 13.6698 XXXZ= 6.6303 YYYX= 2.3330 YYYZ= 2.2303 ZZZX= 2.7115 ZZZY= -2.5330 XXYY= -146.2724 XXZZ= -145.7609 YYZZ= -49.1467 XXYZ= 6.1496 YYXZ= -3.9348 ZZXY= -1.4504 N-N= 2.192062539753D+02 E-N=-9.766001609094D+02 KE= 2.312730258678D+02 1|1|UNPC-CHWS-LAP72|FOpt|RHF|3-21G|C6H10|ECM10|27-Nov-2012|0||# opt hf /3-21g geom=connectivity||hexadiene opt gauche C1 2||0,1|C,-0.02776707 32,1.5808471791,-0.1963958969|C,0.5853522981,0.6549700169,0.8790266389 |C,0.2016863012,1.0806043353,2.2766444071|C,-0.4413766497,0.3171498927 ,3.1348331975|C,1.68491087,3.398848581,0.2582470826|C,0.562226282,2.97 41588545,-0.2829217425|H,0.0821976574,1.1111830447,-1.1717090611|H,0.2 364659026,-0.3571089399,0.7055310115|H,0.470787081,2.0838783956,2.5522 888625|H,-0.7035224636,0.6660227279,4.1156021001|H,2.0245284485,4.4066 815493,0.1129698052|H,-0.0135963112,3.6602143621,-0.8806598019|H,2.314 3801171,2.7740298779,0.8616837794|H,-0.7326402283,-0.6891413842,2.8944 483918|H,-1.0943883417,1.6636838634,-0.0116159819|H,1.6654713999,0.642 4755037,0.7726557276||Version=EM64W-G09RevC.01|State=1-A|HF=-231.68961 57|RMSD=2.425e-009|RMSF=2.833e-005|Dipole=-0.0524069,-0.0155647,-0.165 8925|Quadrupole=-0.5674122,0.8554595,-0.2880473,0.7170804,0.6074231,0. 150797|PG=C01 [X(C6H10)]||@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 3 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 17:17:30 2012.