Entering Link 1 = C:\G09W\l1.exe PID= 3536. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 04-Nov-2010 ****************************************** %chk=F:\computational mod 3\anti_hexadiene_opt.chk %mem=250MB -------------------------------- # 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; ------------------ anti hexadiene opt ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.26725 -0.35349 -1.98516 C 0.14347 -0.84547 -0.63228 C -0.23593 0.18714 0.42095 C 0.17478 -0.30483 1.77383 C -0.0603 0.44304 2.85688 C 0.23368 0.79131 -2.46064 H -0.98117 -0.93385 -2.58807 H -0.3757 -1.80542 -0.41383 H 1.24471 -1.00583 -0.61459 H 0.28323 1.1471 0.20251 H -1.33718 0.34751 0.40326 H 0.66998 -1.28164 1.87687 H 0.24149 0.08154 3.85098 H -0.5555 1.41985 2.75384 H -0.06811 1.15282 -3.45474 H 0.9476 1.37167 -1.85773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.497 estimate D2E/DX2 ! ! R2 R(1,6) 1.337 estimate D2E/DX2 ! ! R3 R(1,7) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.523 estimate D2E/DX2 ! ! R5 R(2,8) 1.113 estimate D2E/DX2 ! ! R6 R(2,9) 1.113 estimate D2E/DX2 ! ! R7 R(3,4) 1.497 estimate D2E/DX2 ! ! R8 R(3,10) 1.113 estimate D2E/DX2 ! ! R9 R(3,11) 1.113 estimate D2E/DX2 ! ! R10 R(4,5) 1.337 estimate D2E/DX2 ! ! R11 R(4,12) 1.1 estimate D2E/DX2 ! ! R12 R(5,13) 1.1 estimate D2E/DX2 ! ! R13 R(5,14) 1.1 estimate D2E/DX2 ! ! R14 R(6,15) 1.1 estimate D2E/DX2 ! ! R15 R(6,16) 1.1 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.5 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.4418 estimate D2E/DX2 ! ! A6 A(1,2,9) 109.4619 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.4418 estimate D2E/DX2 ! ! A8 A(3,2,9) 109.4618 estimate D2E/DX2 ! ! A9 A(8,2,9) 109.5199 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.5 estimate D2E/DX2 ! ! A11 A(2,3,10) 109.4418 estimate D2E/DX2 ! ! A12 A(2,3,11) 109.4618 estimate D2E/DX2 ! ! A13 A(4,3,10) 109.4418 estimate D2E/DX2 ! ! A14 A(4,3,11) 109.4619 estimate D2E/DX2 ! ! A15 A(10,3,11) 109.5199 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,12) 120.0 estimate D2E/DX2 ! ! A18 A(5,4,12) 120.0 estimate D2E/DX2 ! ! A19 A(4,5,13) 120.0 estimate D2E/DX2 ! ! A20 A(4,5,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,5,14) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,15) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 60.0001 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9637 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -60.0004 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -120.0 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -0.0364 estimate D2E/DX2 ! ! D6 D(7,1,2,9) 119.9996 estimate D2E/DX2 ! ! D7 D(2,1,6,15) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,16) -0.0001 estimate D2E/DX2 ! ! D9 D(7,1,6,15) 0.0 estimate D2E/DX2 ! ! D10 D(7,1,6,16) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -60.0364 estimate D2E/DX2 ! ! D13 D(1,2,3,11) 59.9996 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 60.0364 estimate D2E/DX2 ! ! D15 D(8,2,3,10) 180.0 estimate D2E/DX2 ! ! D16 D(8,2,3,11) -59.9641 estimate D2E/DX2 ! ! D17 D(9,2,3,4) -59.9995 estimate D2E/DX2 ! ! D18 D(9,2,3,10) 59.9641 estimate D2E/DX2 ! ! D19 D(9,2,3,11) -180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D21 D(2,3,4,12) 0.0 estimate D2E/DX2 ! ! D22 D(10,3,4,5) 60.0363 estimate D2E/DX2 ! ! D23 D(10,3,4,12) -119.9636 estimate D2E/DX2 ! ! D24 D(11,3,4,5) -59.9996 estimate D2E/DX2 ! ! D25 D(11,3,4,12) 120.0004 estimate D2E/DX2 ! ! D26 D(3,4,5,13) 180.0 estimate D2E/DX2 ! ! D27 D(3,4,5,14) 0.0 estimate D2E/DX2 ! ! D28 D(12,4,5,13) -0.0001 estimate D2E/DX2 ! ! D29 D(12,4,5,14) 180.0 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 -0.267245 -0.353488 -1.985161 2 6 0 0.143465 -0.845466 -0.632282 3 6 0 -0.235934 0.187144 0.420953 4 6 0 0.174777 -0.304834 1.773833 5 6 0 -0.060302 0.443043 2.856880 6 6 0 0.233680 0.791311 -2.460639 7 1 0 -0.981165 -0.933851 -2.588069 8 1 0 -0.375702 -1.805422 -0.413835 9 1 0 1.244709 -1.005835 -0.614585 10 1 0 0.283233 1.147100 0.202507 11 1 0 -1.337177 0.347513 0.403257 12 1 0 0.669976 -1.281644 1.876871 13 1 0 0.241488 0.081537 3.850980 14 1 0 -0.555501 1.419855 2.753842 15 1 0 -0.068111 1.152817 -3.454740 16 1 0 0.947599 1.371673 -1.857732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497000 0.000000 3 C 2.466303 1.523000 0.000000 4 C 3.785207 2.466303 1.497000 0.000000 5 C 4.911481 3.725053 2.455620 1.337001 0.000000 6 C 1.337000 2.455619 2.981464 4.374443 5.337014 7 H 1.100000 2.257811 3.296394 4.556101 5.691334 8 H 2.142182 1.113001 2.164885 2.709370 3.981538 9 H 2.142438 1.113000 2.165142 2.709373 3.981629 10 H 2.709370 2.164885 1.113001 2.142182 2.767564 11 H 2.709373 2.165142 1.112999 2.142437 2.767634 12 H 4.081073 2.600637 2.257810 1.099999 2.113828 13 H 5.874402 4.579145 3.464703 2.113828 1.100000 14 H 5.068135 4.133529 2.657832 2.113829 1.100000 15 H 2.113828 3.464703 3.997710 5.433389 6.351407 16 H 2.113827 2.657830 2.827767 4.073843 4.909764 6 7 8 9 10 6 C 0.000000 7 H 2.113829 0.000000 8 H 3.362109 2.419404 0.000000 9 H 2.767639 2.975624 1.818068 0.000000 10 H 2.687264 3.703562 3.087307 2.495437 0.000000 11 H 3.296430 3.273632 2.495437 3.087667 1.818067 12 H 4.827162 4.773145 2.571988 2.571720 2.975209 13 H 6.351407 6.632288 4.704273 4.704264 3.801122 14 H 5.311185 5.852959 4.524259 4.524492 2.699478 15 H 1.100000 2.437000 4.253574 3.801283 3.674088 16 H 1.099999 3.093375 3.732278 2.699302 2.176327 11 12 13 14 15 11 H 0.000000 12 H 2.975627 0.000000 13 H 3.801278 2.437000 0.000000 14 H 2.699293 3.093375 1.905256 0.000000 15 H 4.140432 5.907406 7.390333 6.233405 0.000000 16 H 3.373600 4.589600 5.895119 4.850592 1.905256 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.985161 0.353488 0.267245 2 6 0 0.632282 0.845466 -0.143465 3 6 0 -0.420953 -0.187144 0.235934 4 6 0 -1.773833 0.304834 -0.174777 5 6 0 -2.856880 -0.443043 0.060302 6 6 0 2.460639 -0.791311 -0.233680 7 1 0 2.588069 0.933851 0.981165 8 1 0 0.413835 1.805422 0.375702 9 1 0 0.614585 1.005835 -1.244709 10 1 0 -0.202507 -1.147100 -0.283233 11 1 0 -0.403257 -0.347513 1.337177 12 1 0 -1.876871 1.281644 -0.669976 13 1 0 -3.850980 -0.081537 -0.241488 14 1 0 -2.753842 -1.419855 0.555501 15 1 0 3.454740 -1.152817 0.068111 16 1 0 1.857732 -1.371673 -0.947599 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4432656 1.5751239 1.4573998 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 215.5661489070 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 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=4687201. SCF Done: E(RHF) = -231.673522803 A.U. after 12 cycles Convg = 0.3359D-08 -V/T = 2.0031 ********************************************************************** 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 -- -11.17575 -11.17365 -11.17111 -11.17002 -11.16386 Alpha occ. eigenvalues -- -11.16198 -1.10525 -1.04832 -0.96500 -0.85836 Alpha occ. eigenvalues -- -0.75148 -0.74010 -0.65378 -0.62474 -0.61067 Alpha occ. eigenvalues -- -0.57826 -0.55194 -0.51489 -0.49800 -0.48128 Alpha occ. eigenvalues -- -0.46275 -0.35439 -0.35172 Alpha virt. eigenvalues -- 0.16771 0.18829 0.27268 0.27558 0.29667 Alpha virt. eigenvalues -- 0.30582 0.32879 0.34155 0.36463 0.37522 Alpha virt. eigenvalues -- 0.38378 0.42349 0.47052 0.48764 0.53606 Alpha virt. eigenvalues -- 0.56238 0.59117 0.88876 0.90564 0.95527 Alpha virt. eigenvalues -- 0.97003 0.99069 0.99748 1.04610 1.05673 Alpha virt. eigenvalues -- 1.08164 1.09690 1.10690 1.11067 1.15105 Alpha virt. eigenvalues -- 1.18145 1.20129 1.28600 1.30071 1.30872 Alpha virt. eigenvalues -- 1.34853 1.35764 1.36555 1.39766 1.42150 Alpha virt. eigenvalues -- 1.42439 1.50073 1.61334 1.63599 1.68319 Alpha virt. eigenvalues -- 1.73932 1.80684 2.01817 2.08256 2.20021 Alpha virt. eigenvalues -- 2.58982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.330402 0.259894 -0.095722 0.006709 -0.000130 0.520064 2 C 0.259894 5.493087 0.231727 -0.085525 0.004371 -0.104784 3 C -0.095722 0.231727 5.495285 0.238721 -0.097639 -0.006130 4 C 0.006709 -0.085525 0.238721 5.335289 0.534460 0.000108 5 C -0.000130 0.004371 -0.097639 0.534460 5.224782 -0.000003 6 C 0.520064 -0.104784 -0.006130 0.000108 -0.000003 5.242576 7 H 0.401735 -0.031492 0.002116 -0.000038 0.000001 -0.037799 8 H -0.043938 0.390344 -0.044080 -0.001831 0.000078 0.003634 9 H -0.046457 0.391614 -0.047982 0.000058 0.000065 -0.001687 10 H -0.003077 -0.043796 0.390140 -0.049546 -0.002486 0.001567 11 H -0.000390 -0.044204 0.389227 -0.048027 -0.002753 0.001196 12 H 0.000099 -0.004272 -0.034328 0.398920 -0.037643 -0.000004 13 H 0.000001 -0.000085 0.002762 -0.051197 0.393506 0.000000 14 H 0.000001 0.000022 -0.001046 -0.057735 0.401255 -0.000001 15 H -0.049543 0.002580 0.000085 0.000001 0.000000 0.393913 16 H -0.057956 -0.001359 0.000145 -0.000016 -0.000001 0.400999 7 8 9 10 11 12 1 C 0.401735 -0.043938 -0.046457 -0.003077 -0.000390 0.000099 2 C -0.031492 0.390344 0.391614 -0.043796 -0.044204 -0.004272 3 C 0.002116 -0.044080 -0.047982 0.390140 0.389227 -0.034328 4 C -0.000038 -0.001831 0.000058 -0.049546 -0.048027 0.398920 5 C 0.000001 0.000078 0.000065 -0.002486 -0.002753 -0.037643 6 C -0.037799 0.003634 -0.001687 0.001567 0.001196 -0.000004 7 H 0.443025 -0.002590 0.001345 0.000021 0.000057 -0.000001 8 H -0.002590 0.505344 -0.020051 0.002841 -0.001456 0.001227 9 H 0.001345 -0.020051 0.493880 -0.001437 0.002911 0.001371 10 H 0.000021 0.002841 -0.001437 0.493219 -0.018721 0.001746 11 H 0.000057 -0.001456 0.002911 -0.018721 0.490253 0.001739 12 H -0.000001 0.001227 0.001371 0.001746 0.001739 0.449100 13 H 0.000000 -0.000001 -0.000001 -0.000011 -0.000010 -0.001689 14 H 0.000000 0.000002 0.000002 0.000876 0.000870 0.001931 15 H -0.001796 -0.000050 -0.000030 0.000003 -0.000021 0.000000 16 H 0.001871 0.000047 0.000608 0.001872 0.000014 -0.000001 13 14 15 16 1 C 0.000001 0.000001 -0.049543 -0.057956 2 C -0.000085 0.000022 0.002580 -0.001359 3 C 0.002762 -0.001046 0.000085 0.000145 4 C -0.051197 -0.057735 0.000001 -0.000016 5 C 0.393506 0.401255 0.000000 -0.000001 6 C 0.000000 -0.000001 0.393913 0.400999 7 H 0.000000 0.000000 -0.001796 0.001871 8 H -0.000001 0.000002 -0.000050 0.000047 9 H -0.000001 0.000002 -0.000030 0.000608 10 H -0.000011 0.000876 0.000003 0.001872 11 H -0.000010 0.000870 -0.000021 0.000014 12 H -0.001689 0.001931 0.000000 -0.000001 13 H 0.470051 -0.017715 0.000000 0.000000 14 H -0.017715 0.468883 0.000000 0.000000 15 H 0.000000 0.000000 0.464329 -0.017357 16 H 0.000000 0.000000 -0.017357 0.468836 Mulliken atomic charges: 1 1 C -0.221692 2 C -0.458120 3 C -0.423280 4 C -0.220351 5 C -0.417863 6 C -0.413650 7 H 0.223546 8 H 0.210482 9 H 0.225790 10 H 0.226790 11 H 0.229315 12 H 0.221806 13 H 0.204388 14 H 0.202655 15 H 0.207887 16 H 0.202297 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001855 2 C -0.021848 3 C 0.032825 4 C 0.001454 5 C -0.010820 6 C -0.003466 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 844.4685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1206 Y= 0.2068 Z= 0.0851 Tot= 0.2541 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6250 YY= -37.9305 ZZ= -40.4191 XY= -0.2287 XZ= 1.4357 YZ= 0.1363 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3001 YY= 1.3943 ZZ= -1.0942 XY= -0.2287 XZ= 1.4357 YZ= 0.1363 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2256 YYY= 0.3106 ZZZ= 0.5641 XYY= -0.4784 XXY= -1.8912 XXZ= 3.6207 XZZ= 1.9900 YZZ= 0.9389 YYZ= -0.2578 XYZ= 5.8088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -906.7938 YYYY= -151.8704 ZZZZ= -74.3988 XXXY= -12.0588 XXXZ= 28.9439 YYYX= 0.7826 YYYZ= 1.5782 ZZZX= 0.6919 ZZZY= -0.4444 XXYY= -178.6936 XXZZ= -184.1782 YYZZ= -36.7521 XXYZ= -2.8836 YYXZ= -0.4872 ZZXY= 1.2907 N-N= 2.155661489070D+02 E-N=-9.691029839397D+02 KE= 2.309582246505D+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 0.005283141 0.019923467 -0.029321778 2 6 0.001291629 -0.021861168 -0.005556666 3 6 -0.004320631 0.005998354 -0.000581181 4 6 -0.001888060 0.014352327 0.040240556 5 6 0.007626538 -0.016250055 -0.003323496 6 6 -0.010270905 -0.012918663 -0.005940869 7 1 0.011546913 0.008757794 0.011101048 8 1 0.012958378 0.014811245 -0.000966407 9 1 -0.018874091 -0.001334232 0.001542744 10 1 -0.013252264 -0.016583784 0.004128907 11 1 0.019638124 0.000554574 -0.002029062 12 1 -0.008289894 0.015709544 -0.004106338 13 1 -0.007561739 0.011736134 -0.014379535 14 1 0.008517923 -0.015578830 0.007090681 15 1 0.008688641 -0.000957571 0.018289685 16 1 -0.011093702 -0.006359135 -0.016188287 ------------------------------------------------------------------- Cartesian Forces: Max 0.040240556 RMS 0.013066825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022216465 RMS 0.011027575 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 --- 0.00462 0.00806 0.00806 0.01652 0.01652 Eigenvalues --- 0.02922 0.02922 0.02922 0.02922 0.04617 Eigenvalues --- 0.04617 0.05622 0.05622 0.08899 0.08899 Eigenvalues --- 0.12480 0.12480 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21989 0.21989 Eigenvalues --- 0.22000 0.22000 0.30079 0.32284 0.32284 Eigenvalues --- 0.32284 0.32285 0.32694 0.32694 0.33682 Eigenvalues --- 0.33682 0.33682 0.33682 0.33682 0.33682 Eigenvalues --- 0.57882 0.57883 RFO step: Lambda=-2.73623886D-02 EMin= 4.61702520D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14245308 RMS(Int)= 0.00383260 Iteration 2 RMS(Cart)= 0.00608601 RMS(Int)= 0.00038010 Iteration 3 RMS(Cart)= 0.00001770 RMS(Int)= 0.00037988 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82892 0.02157 0.00000 0.06089 0.06089 2.88981 R2 2.52656 -0.02071 0.00000 -0.03416 -0.03416 2.49240 R3 2.07870 -0.01820 0.00000 -0.04997 -0.04997 2.02873 R4 2.87805 0.01854 0.00000 0.05650 0.05650 2.93455 R5 2.10327 -0.01901 0.00000 -0.05428 -0.05428 2.04899 R6 2.10327 -0.01846 0.00000 -0.05271 -0.05271 2.05056 R7 2.82892 0.01935 0.00000 0.05462 0.05462 2.88354 R8 2.10327 -0.02130 0.00000 -0.06081 -0.06081 2.04246 R9 2.10326 -0.01932 0.00000 -0.05516 -0.05516 2.04810 R10 2.52656 -0.02134 0.00000 -0.03521 -0.03521 2.49135 R11 2.07870 -0.01807 0.00000 -0.04961 -0.04961 2.02909 R12 2.07870 -0.01893 0.00000 -0.05197 -0.05197 2.02673 R13 2.07870 -0.01833 0.00000 -0.05034 -0.05034 2.02836 R14 2.07870 -0.01923 0.00000 -0.05280 -0.05280 2.02590 R15 2.07870 -0.01943 0.00000 -0.05335 -0.05335 2.02535 A1 2.09439 0.02222 0.00000 0.08981 0.08978 2.18418 A2 2.09440 -0.01258 0.00000 -0.05274 -0.05277 2.04163 A3 2.09440 -0.00964 0.00000 -0.03708 -0.03711 2.05729 A4 1.91114 0.01978 0.00000 0.09127 0.09056 2.00169 A5 1.91012 -0.00381 0.00000 -0.00643 -0.00575 1.90437 A6 1.91047 -0.00492 0.00000 -0.00403 -0.00531 1.90517 A7 1.91012 -0.00754 0.00000 -0.03909 -0.03961 1.87051 A8 1.91047 -0.00347 0.00000 -0.00425 -0.00589 1.90458 A9 1.91148 -0.00003 0.00000 -0.03744 -0.03825 1.87324 A10 1.91114 0.01604 0.00000 0.07418 0.07373 1.98486 A11 1.91012 -0.00303 0.00000 -0.00665 -0.00723 1.90289 A12 1.91047 -0.00488 0.00000 -0.01987 -0.02041 1.89006 A13 1.91012 -0.00458 0.00000 -0.01136 -0.01193 1.89820 A14 1.91047 -0.00334 0.00000 -0.00459 -0.00471 1.90576 A15 1.91148 -0.00020 0.00000 -0.03167 -0.03215 1.87934 A16 2.09439 0.01960 0.00000 0.07924 0.07924 2.17363 A17 2.09440 -0.01234 0.00000 -0.05317 -0.05317 2.04123 A18 2.09439 -0.00726 0.00000 -0.02607 -0.02607 2.06832 A19 2.09440 0.00538 0.00000 0.02870 0.02870 2.12309 A20 2.09440 0.00295 0.00000 0.01575 0.01575 2.11014 A21 2.09439 -0.00833 0.00000 -0.04444 -0.04444 2.04995 A22 2.09439 0.00418 0.00000 0.02229 0.02226 2.11665 A23 2.09440 0.00496 0.00000 0.02645 0.02642 2.12081 A24 2.09440 -0.00913 0.00000 -0.04874 -0.04878 2.04562 D1 1.04720 0.00308 0.00000 0.05938 0.05935 1.10655 D2 3.14096 0.00362 0.00000 0.06340 0.06369 -3.07854 D3 -1.04720 -0.00176 0.00000 0.01115 0.01082 -1.03638 D4 -2.09440 0.00240 0.00000 0.04380 0.04382 -2.05058 D5 -0.00063 0.00294 0.00000 0.04782 0.04816 0.04752 D6 2.09439 -0.00245 0.00000 -0.00443 -0.00471 2.08967 D7 3.14159 0.00010 0.00000 -0.00002 -0.00006 3.14153 D8 0.00000 0.00099 0.00000 0.01575 0.01572 0.01571 D9 0.00000 0.00078 0.00000 0.01556 0.01560 0.01560 D10 3.14159 0.00167 0.00000 0.03134 0.03138 -3.11022 D11 3.14159 -0.00041 0.00000 -0.01304 -0.01371 3.12788 D12 -1.04783 0.00194 0.00000 0.01434 0.01384 -1.03399 D13 1.04719 -0.00315 0.00000 -0.04067 -0.04102 1.00617 D14 1.04783 -0.00323 0.00000 -0.03706 -0.03670 1.01113 D15 3.14159 -0.00088 0.00000 -0.00968 -0.00914 3.13245 D16 -1.04657 -0.00597 0.00000 -0.06469 -0.06401 -1.11058 D17 -1.04719 0.00355 0.00000 0.03532 0.03514 -1.01205 D18 1.04657 0.00590 0.00000 0.06271 0.06269 1.10926 D19 -3.14159 0.00081 0.00000 0.00769 0.00783 -3.13376 D20 3.14159 0.00052 0.00000 0.00460 0.00448 -3.13712 D21 0.00000 0.00051 0.00000 0.00434 0.00422 0.00422 D22 1.04783 -0.00278 0.00000 -0.02567 -0.02569 1.02214 D23 -2.09376 -0.00279 0.00000 -0.02592 -0.02594 -2.11970 D24 -1.04719 0.00232 0.00000 0.02288 0.02303 -1.02416 D25 2.09440 0.00231 0.00000 0.02263 0.02277 2.11717 D26 3.14159 0.00001 0.00000 0.00012 0.00012 -3.14148 D27 0.00000 0.00004 0.00000 0.00065 0.00065 0.00065 D28 0.00000 0.00002 0.00000 0.00037 0.00037 0.00037 D29 3.14159 0.00005 0.00000 0.00091 0.00091 -3.14068 Item Value Threshold Converged? Maximum Force 0.022216 0.000450 NO RMS Force 0.011028 0.000300 NO Maximum Displacement 0.630349 0.001800 NO RMS Displacement 0.139632 0.001200 NO Predicted change in Energy=-1.527931D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239865 -0.312971 -2.055406 2 6 0 0.146977 -0.778160 -0.650960 3 6 0 -0.228846 0.210318 0.486213 4 6 0 0.149861 -0.283884 1.879310 5 6 0 -0.074493 0.381522 2.995103 6 6 0 0.240203 0.756330 -2.660121 7 1 0 -0.948238 -0.916633 -2.590496 8 1 0 -0.352655 -1.716509 -0.437592 9 1 0 1.215182 -0.966384 -0.619791 10 1 0 0.262485 1.156278 0.307520 11 1 0 -1.298208 0.382434 0.447719 12 1 0 0.631668 -1.241432 1.941740 13 1 0 0.211889 -0.010620 3.951378 14 1 0 -0.554209 1.341557 2.977457 15 1 0 -0.075414 1.025449 -3.648695 16 1 0 0.971456 1.384155 -2.191298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529220 0.000000 3 C 2.594952 1.552899 0.000000 4 C 3.954077 2.578097 1.525902 0.000000 5 C 5.100716 3.832452 2.519457 1.318367 0.000000 6 C 1.318921 2.529838 3.227623 4.657966 5.676361 7 H 1.073556 2.231697 3.354651 4.646005 5.800651 8 H 2.144752 1.084277 2.140422 2.770013 4.032679 9 H 2.145949 1.085109 2.166354 2.801111 4.067871 10 H 2.827449 2.161961 1.080822 2.134778 2.817251 11 H 2.805230 2.154677 1.083808 2.142507 2.826065 12 H 4.195090 2.677992 2.228592 1.073747 2.059664 13 H 6.031330 4.666353 3.500062 2.090929 1.072498 14 H 5.307164 4.260314 2.755333 2.084154 1.073362 15 H 2.087339 3.505549 4.217279 5.685415 6.674930 16 H 2.089498 2.779930 3.160329 4.475179 5.384982 6 7 8 9 10 6 C 0.000000 7 H 2.053301 0.000000 8 H 3.377285 2.372660 0.000000 9 H 2.842758 2.926865 1.747570 0.000000 10 H 2.994553 3.763151 3.030923 2.504642 0.000000 11 H 3.487862 3.322771 2.466456 3.045656 1.747642 12 H 5.032040 4.810693 2.618361 2.641512 2.925061 13 H 6.655895 6.705436 4.742554 4.776575 3.826475 14 H 5.723275 6.021361 4.588567 4.625747 2.798193 15 H 1.072062 2.377664 4.231593 3.848025 3.972773 16 H 1.071769 3.022947 3.800378 2.837969 2.607424 11 12 13 14 15 11 H 0.000000 12 H 2.931460 0.000000 13 H 3.835428 2.393691 0.000000 14 H 2.805891 3.025036 1.834069 0.000000 15 H 4.323113 6.073852 7.675747 6.650945 0.000000 16 H 3.622048 4.908276 6.344668 5.389388 1.829921 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.051774 0.340023 0.260895 2 6 0 0.646266 0.791363 -0.138295 3 6 0 -0.483969 -0.209926 0.224308 4 6 0 -1.878514 0.270526 -0.166572 5 6 0 -2.989328 -0.407116 0.045529 6 6 0 2.672280 -0.721691 -0.215852 7 1 0 2.573683 0.947550 0.975769 8 1 0 0.418261 1.726199 0.361459 9 1 0 0.623324 0.981850 -1.206308 10 1 0 -0.290635 -1.152756 -0.267495 11 1 0 -0.453884 -0.384231 1.293585 12 1 0 -1.946422 1.228535 -0.646718 13 1 0 -3.946901 -0.024352 -0.249084 14 1 0 -2.966154 -1.368078 0.523150 15 1 0 3.660573 -0.981171 0.108591 16 1 0 2.217104 -1.352626 -0.953026 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7281584 1.4173666 1.3329991 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 212.3454802656 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=4687201. SCF Done: E(RHF) = -231.684890022 A.U. after 11 cycles Convg = 0.6089D-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 0.000497146 0.004318624 0.002943331 2 6 -0.000165866 -0.002865608 0.001317438 3 6 -0.001101183 0.001172128 -0.002134424 4 6 0.000082369 -0.000837818 -0.000100513 5 6 -0.000110925 -0.001140094 -0.006669082 6 6 -0.000004284 -0.005363852 0.004700312 7 1 -0.002399413 -0.002105782 0.002413586 8 1 0.001307225 -0.001457621 -0.001883143 9 1 0.000503291 -0.000009991 0.000551781 10 1 0.000010802 0.002754570 -0.001279017 11 1 -0.000557765 0.001356784 -0.000271508 12 1 0.001011572 -0.002332091 -0.001991678 13 1 -0.000338885 0.000841197 0.000558176 14 1 -0.000463207 0.001464086 0.002687214 15 1 0.000738756 0.001135879 -0.000619236 16 1 0.000990366 0.003069590 -0.000223237 ------------------------------------------------------------------- Cartesian Forces: Max 0.006669082 RMS 0.002097954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010187212 RMS 0.002617811 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= -1.14D-02 DEPred=-1.53D-02 R= 7.44D-01 SS= 1.41D+00 RLast= 3.41D-01 DXNew= 5.0454D-01 1.0231D+00 Trust test= 7.44D-01 RLast= 3.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00462 0.00806 0.00812 0.01664 0.01667 Eigenvalues --- 0.02922 0.02922 0.02923 0.02933 0.04043 Eigenvalues --- 0.04129 0.05528 0.05727 0.09555 0.09687 Eigenvalues --- 0.12965 0.13090 0.15386 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16071 0.21536 0.22000 Eigenvalues --- 0.22014 0.24978 0.30327 0.31902 0.32284 Eigenvalues --- 0.32284 0.32308 0.32680 0.33150 0.33637 Eigenvalues --- 0.33682 0.33682 0.33682 0.33682 0.38478 Eigenvalues --- 0.56927 0.57882 RFO step: Lambda=-1.23582217D-03 EMin= 4.61894124D-03 Quartic linear search produced a step of -0.12951. Iteration 1 RMS(Cart)= 0.03236312 RMS(Int)= 0.00027266 Iteration 2 RMS(Cart)= 0.00034056 RMS(Int)= 0.00005704 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88981 -0.00810 -0.00789 -0.01103 -0.01891 2.87089 R2 2.49240 -0.00208 0.00442 -0.00894 -0.00452 2.48788 R3 2.02873 0.00156 0.00647 -0.00454 0.00193 2.03066 R4 2.93455 -0.00430 -0.00732 -0.00268 -0.00999 2.92456 R5 2.04899 0.00029 0.00703 -0.00853 -0.00150 2.04748 R6 2.05056 0.00051 0.00683 -0.00766 -0.00083 2.04973 R7 2.88354 -0.00434 -0.00707 -0.00215 -0.00922 2.87432 R8 2.04246 0.00263 0.00788 -0.00337 0.00450 2.04696 R9 2.04810 0.00078 0.00714 -0.00738 -0.00023 2.04787 R10 2.49135 -0.00215 0.00456 -0.00923 -0.00467 2.48668 R11 2.02909 0.00242 0.00642 -0.00228 0.00415 2.03323 R12 2.02673 0.00010 0.00673 -0.00865 -0.00192 2.02481 R13 2.02836 0.00147 0.00652 -0.00484 0.00168 2.03004 R14 2.02590 0.00064 0.00684 -0.00740 -0.00057 2.02534 R15 2.02535 0.00238 0.00691 -0.00303 0.00388 2.02923 A1 2.18418 -0.00323 -0.01163 0.00284 -0.00882 2.17535 A2 2.04163 -0.00176 0.00683 -0.02093 -0.01413 2.02750 A3 2.05729 0.00500 0.00481 0.01828 0.02305 2.08034 A4 2.00169 -0.01019 -0.01173 -0.02625 -0.03786 1.96383 A5 1.90437 0.00174 0.00075 0.00326 0.00419 1.90856 A6 1.90517 0.00353 0.00069 0.00742 0.00812 1.91328 A7 1.87051 0.00495 0.00513 0.02152 0.02673 1.89724 A8 1.90458 0.00222 0.00076 0.00282 0.00362 1.90820 A9 1.87324 -0.00185 0.00495 -0.00782 -0.00291 1.87033 A10 1.98486 -0.00800 -0.00955 -0.01894 -0.02838 1.95648 A11 1.90289 0.00188 0.00094 0.00414 0.00521 1.90810 A12 1.89006 0.00254 0.00264 0.00590 0.00865 1.89871 A13 1.89820 0.00311 0.00154 0.01210 0.01370 1.91189 A14 1.90576 0.00246 0.00061 0.00882 0.00945 1.91521 A15 1.87934 -0.00176 0.00416 -0.01204 -0.00789 1.87144 A16 2.17363 -0.00136 -0.01026 0.00832 -0.00194 2.17169 A17 2.04123 -0.00149 0.00689 -0.01823 -0.01135 2.02988 A18 2.06832 0.00285 0.00338 0.00991 0.01329 2.08161 A19 2.12309 -0.00041 -0.00372 0.00278 -0.00093 2.12216 A20 2.11014 0.00297 -0.00204 0.01874 0.01670 2.12684 A21 2.04995 -0.00256 0.00576 -0.02152 -0.01576 2.03419 A22 2.11665 0.00045 -0.00288 0.00638 0.00346 2.12011 A23 2.12081 0.00181 -0.00342 0.01441 0.01094 2.13176 A24 2.04562 -0.00225 0.00632 -0.02058 -0.01430 2.03132 D1 1.10655 -0.00066 -0.00769 0.02642 0.01876 1.12532 D2 -3.07854 0.00018 -0.00825 0.03896 0.03078 -3.04775 D3 -1.03638 0.00093 -0.00140 0.03563 0.03432 -1.00206 D4 -2.05058 -0.00028 -0.00568 0.04068 0.03491 -2.01567 D5 0.04752 0.00055 -0.00624 0.05323 0.04693 0.09445 D6 2.08967 0.00131 0.00061 0.04989 0.05047 2.14014 D7 3.14153 0.00004 0.00001 0.00499 0.00509 -3.13656 D8 0.01571 -0.00062 -0.00204 -0.01068 -0.01261 0.00310 D9 0.01560 -0.00029 -0.00202 -0.00908 -0.01120 0.00440 D10 -3.11022 -0.00094 -0.00406 -0.02474 -0.02890 -3.13912 D11 3.12788 -0.00002 0.00178 0.00404 0.00576 3.13365 D12 -1.03399 -0.00005 -0.00179 0.00981 0.00796 -1.02603 D13 1.00617 0.00029 0.00531 0.00101 0.00625 1.01242 D14 1.01113 0.00071 0.00475 0.00110 0.00592 1.01706 D15 3.13245 0.00068 0.00118 0.00687 0.00812 3.14057 D16 -1.11058 0.00101 0.00829 -0.00193 0.00641 -1.10417 D17 -1.01205 -0.00090 -0.00455 -0.00268 -0.00723 -1.01928 D18 1.10926 -0.00093 -0.00812 0.00309 -0.00503 1.10423 D19 -3.13376 -0.00060 -0.00101 -0.00571 -0.00674 -3.14051 D20 -3.13712 -0.00012 -0.00058 0.00079 0.00021 -3.13691 D21 0.00422 -0.00010 -0.00055 0.00168 0.00112 0.00534 D22 1.02214 0.00058 0.00333 -0.00060 0.00280 1.02494 D23 -2.11970 0.00059 0.00336 0.00029 0.00371 -2.11599 D24 -1.02416 -0.00045 -0.00298 0.00202 -0.00102 -1.02518 D25 2.11717 -0.00043 -0.00295 0.00291 -0.00010 2.11707 D26 -3.14148 0.00003 -0.00001 0.00109 0.00107 -3.14040 D27 0.00065 0.00000 -0.00008 0.00040 0.00032 0.00097 D28 0.00037 0.00001 -0.00005 0.00019 0.00014 0.00051 D29 -3.14068 -0.00002 -0.00012 -0.00049 -0.00061 -3.14129 Item Value Threshold Converged? Maximum Force 0.010187 0.000450 NO RMS Force 0.002618 0.000300 NO Maximum Displacement 0.093469 0.001800 NO RMS Displacement 0.032418 0.001200 NO Predicted change in Energy=-8.791784D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243590 -0.315890 -2.028558 2 6 0 0.150935 -0.793495 -0.641385 3 6 0 -0.239923 0.214510 0.465979 4 6 0 0.149367 -0.278007 1.851400 5 6 0 -0.073387 0.384502 2.966319 6 6 0 0.251554 0.749925 -2.621959 7 1 0 -0.980975 -0.906103 -2.541035 8 1 0 -0.334098 -1.740379 -0.436237 9 1 0 1.220935 -0.967876 -0.606806 10 1 0 0.240862 1.165406 0.271107 11 1 0 -1.309872 0.381359 0.424223 12 1 0 0.639123 -1.234932 1.897045 13 1 0 0.221669 -0.005693 3.919610 14 1 0 -0.559150 1.342648 2.969146 15 1 0 -0.067351 1.043548 -3.602143 16 1 0 0.991693 1.371930 -2.154626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519212 0.000000 3 C 2.550305 1.547611 0.000000 4 C 3.899991 2.545528 1.521023 0.000000 5 C 5.046614 3.801779 2.511639 1.315895 0.000000 6 C 1.316530 2.512955 3.172315 4.591082 5.609632 7 H 1.074579 2.214174 3.293488 4.578828 5.728902 8 H 2.138422 1.083482 2.155100 2.757817 4.020009 9 H 2.142732 1.084668 2.164026 2.768927 4.033784 10 H 2.778019 2.162873 1.083204 2.142228 2.823602 11 H 2.763920 2.156330 1.083685 2.144989 2.826863 12 H 4.127249 2.622370 2.218457 1.075941 2.067264 13 H 5.974395 4.629073 3.491292 2.087313 1.071483 14 H 5.275166 4.254793 2.764135 2.092337 1.074252 15 H 2.086935 3.491197 4.155322 5.615569 6.601444 16 H 2.095364 2.772334 3.118344 4.413621 5.322920 6 7 8 9 10 6 C 0.000000 7 H 2.065939 0.000000 8 H 3.364816 2.354706 0.000000 9 H 2.819820 2.931461 1.744702 0.000000 10 H 2.922768 3.700294 3.045407 2.506424 0.000000 11 H 3.442836 3.249383 2.488835 3.047694 1.744405 12 H 4.950886 4.735968 2.578147 2.584395 2.926416 13 H 6.585134 6.633025 4.721379 4.734213 3.831895 14 H 5.680583 5.966315 4.599167 4.614613 2.819725 15 H 1.071762 2.400374 4.224259 3.831129 3.887404 16 H 1.073824 3.038119 3.794345 2.814781 2.547661 11 12 13 14 15 11 H 0.000000 12 H 2.929195 0.000000 13 H 3.835773 2.403344 0.000000 14 H 2.822108 3.037956 1.825126 0.000000 15 H 4.265440 5.994301 7.600080 6.596451 0.000000 16 H 3.595677 4.830743 6.275916 5.353411 1.823380 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025025 0.337367 0.266537 2 6 0 0.637926 0.804321 -0.140792 3 6 0 -0.464634 -0.214596 0.235066 4 6 0 -1.850165 0.267266 -0.166959 5 6 0 -2.961535 -0.405647 0.041905 6 6 0 2.632784 -0.721530 -0.226026 7 1 0 2.524660 0.929413 1.011229 8 1 0 0.419524 1.747691 0.345301 9 1 0 0.612953 0.982138 -1.210495 10 1 0 -0.256516 -1.162080 -0.246900 11 1 0 -0.432549 -0.384819 1.304818 12 1 0 -1.899036 1.225467 -0.653900 13 1 0 -3.915066 -0.022691 -0.261739 14 1 0 -2.961080 -1.365475 0.524343 15 1 0 3.612116 -1.007769 0.102074 16 1 0 2.178592 -1.344966 -0.973110 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5414253 1.4516463 1.3632927 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 213.4878856491 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=4687201. SCF Done: E(RHF) = -231.685829728 A.U. after 11 cycles Convg = 0.4430D-08 -V/T = 2.0017 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 -0.000081395 -0.000012826 0.000484395 2 6 0.000205824 0.001059624 -0.001028807 3 6 0.000204859 -0.001969281 0.000696253 4 6 -0.000505485 0.000884546 -0.000291957 5 6 0.000125857 -0.000495699 -0.001178788 6 6 -0.000352885 -0.001245630 0.000877418 7 1 -0.000909018 0.000023887 -0.000238484 8 1 -0.000020822 -0.000534979 0.000272744 9 1 0.000832837 0.000506394 0.000584715 10 1 0.000398004 0.000283944 -0.000676282 11 1 -0.000825128 0.000264743 -0.000101247 12 1 0.000189212 -0.000375768 -0.000242761 13 1 0.000173735 -0.000078931 0.001469549 14 1 -0.000273760 0.000607520 0.000431638 15 1 -0.000087555 0.000804450 -0.001020922 16 1 0.000925720 0.000278008 -0.000037465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001969281 RMS 0.000673600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001384034 RMS 0.000466528 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -9.40D-04 DEPred=-8.79D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 1.27D-01 DXNew= 8.4853D-01 3.8125D-01 Trust test= 1.07D+00 RLast= 1.27D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00462 0.00719 0.00806 0.01680 0.01682 Eigenvalues --- 0.02922 0.02922 0.02922 0.02998 0.04250 Eigenvalues --- 0.04273 0.05526 0.05740 0.09285 0.09469 Eigenvalues --- 0.12726 0.12912 0.15062 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16316 0.21438 0.21974 Eigenvalues --- 0.22198 0.26069 0.30347 0.32265 0.32284 Eigenvalues --- 0.32302 0.32390 0.32683 0.33522 0.33678 Eigenvalues --- 0.33682 0.33682 0.33682 0.34036 0.36776 Eigenvalues --- 0.57310 0.57924 RFO step: Lambda=-2.88711542D-04 EMin= 4.61928889D-03 Quartic linear search produced a step of 0.07063. Iteration 1 RMS(Cart)= 0.03343418 RMS(Int)= 0.00071182 Iteration 2 RMS(Cart)= 0.00097942 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87089 0.00002 -0.00134 -0.00138 -0.00272 2.86818 R2 2.48788 0.00013 -0.00032 -0.00004 -0.00035 2.48753 R3 2.03066 0.00072 0.00014 0.00251 0.00264 2.03330 R4 2.92456 -0.00037 -0.00071 -0.00210 -0.00281 2.92175 R5 2.04748 0.00053 -0.00011 0.00171 0.00161 2.04909 R6 2.04973 0.00076 -0.00006 0.00252 0.00246 2.05219 R7 2.87432 -0.00008 -0.00065 -0.00100 -0.00166 2.87266 R8 2.04696 0.00055 0.00032 0.00222 0.00254 2.04950 R9 2.04787 0.00086 -0.00002 0.00290 0.00288 2.05075 R10 2.48668 0.00062 -0.00033 0.00086 0.00053 2.48721 R11 2.03323 0.00041 0.00029 0.00167 0.00196 2.03520 R12 2.02481 0.00138 -0.00014 0.00432 0.00418 2.02899 R13 2.03004 0.00067 0.00012 0.00231 0.00242 2.03247 R14 2.02534 0.00118 -0.00004 0.00377 0.00373 2.02907 R15 2.02923 0.00078 0.00027 0.00284 0.00311 2.03234 A1 2.17535 -0.00074 -0.00062 -0.00433 -0.00495 2.17040 A2 2.02750 0.00053 -0.00100 0.00190 0.00090 2.02840 A3 2.08034 0.00021 0.00163 0.00242 0.00404 2.08438 A4 1.96383 -0.00046 -0.00267 -0.00546 -0.00814 1.95569 A5 1.90856 0.00032 0.00030 0.00209 0.00239 1.91094 A6 1.91328 0.00045 0.00057 0.00563 0.00618 1.91946 A7 1.89724 -0.00023 0.00189 -0.00231 -0.00043 1.89681 A8 1.90820 -0.00012 0.00026 -0.00121 -0.00096 1.90725 A9 1.87033 0.00006 -0.00021 0.00154 0.00131 1.87164 A10 1.95648 0.00068 -0.00200 0.00148 -0.00052 1.95597 A11 1.90810 -0.00076 0.00037 -0.00662 -0.00625 1.90185 A12 1.89871 -0.00006 0.00061 0.00117 0.00178 1.90049 A13 1.91189 0.00019 0.00097 0.00314 0.00410 1.91599 A14 1.91521 -0.00020 0.00067 0.00173 0.00239 1.91760 A15 1.87144 0.00013 -0.00056 -0.00106 -0.00163 1.86981 A16 2.17169 0.00065 -0.00014 0.00290 0.00277 2.17446 A17 2.02988 -0.00059 -0.00080 -0.00408 -0.00488 2.02500 A18 2.08161 -0.00006 0.00094 0.00117 0.00211 2.08372 A19 2.12216 0.00042 -0.00007 0.00272 0.00265 2.12481 A20 2.12684 0.00023 0.00118 0.00268 0.00386 2.13070 A21 2.03419 -0.00065 -0.00111 -0.00540 -0.00651 2.02767 A22 2.12011 0.00059 0.00024 0.00418 0.00440 2.12451 A23 2.13176 -0.00009 0.00077 0.00017 0.00092 2.13268 A24 2.03132 -0.00050 -0.00101 -0.00433 -0.00536 2.02596 D1 1.12532 0.00058 0.00133 0.06817 0.06949 1.19481 D2 -3.04775 0.00021 0.00217 0.06310 0.06527 -2.98248 D3 -1.00206 0.00073 0.00242 0.06943 0.07187 -0.93019 D4 -2.01567 0.00061 0.00247 0.07041 0.07287 -1.94280 D5 0.09445 0.00023 0.00331 0.06534 0.06864 0.16309 D6 2.14014 0.00075 0.00356 0.07167 0.07524 2.21539 D7 -3.13656 0.00010 0.00036 0.00416 0.00453 -3.13203 D8 0.00310 0.00047 -0.00089 0.01634 0.01546 0.01856 D9 0.00440 0.00008 -0.00079 0.00185 0.00105 0.00546 D10 -3.13912 0.00044 -0.00204 0.01403 0.01198 -3.12714 D11 3.13365 -0.00009 0.00041 -0.00323 -0.00283 3.13082 D12 -1.02603 0.00006 0.00056 -0.00286 -0.00231 -1.02833 D13 1.01242 -0.00024 0.00044 -0.00716 -0.00673 1.00569 D14 1.01706 -0.00004 0.00042 -0.00072 -0.00030 1.01676 D15 3.14057 0.00012 0.00057 -0.00036 0.00022 3.14079 D16 -1.10417 -0.00019 0.00045 -0.00466 -0.00420 -1.10837 D17 -1.01928 0.00009 -0.00051 -0.00059 -0.00110 -1.02038 D18 1.10423 0.00025 -0.00036 -0.00023 -0.00058 1.10365 D19 -3.14051 -0.00006 -0.00048 -0.00453 -0.00500 3.13768 D20 -3.13691 -0.00018 0.00001 -0.00039 -0.00038 -3.13728 D21 0.00534 -0.00019 0.00008 -0.00086 -0.00078 0.00456 D22 1.02494 0.00020 0.00020 0.00485 0.00505 1.02999 D23 -2.11599 0.00019 0.00026 0.00437 0.00465 -2.11135 D24 -1.02518 0.00005 -0.00007 0.00327 0.00319 -1.02199 D25 2.11707 0.00004 -0.00001 0.00280 0.00279 2.11986 D26 -3.14040 -0.00002 0.00008 -0.00065 -0.00057 -3.14097 D27 0.00097 0.00000 0.00002 0.00001 0.00004 0.00101 D28 0.00051 -0.00001 0.00001 -0.00016 -0.00015 0.00036 D29 -3.14129 0.00001 -0.00004 0.00050 0.00045 -3.14084 Item Value Threshold Converged? Maximum Force 0.001384 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.123317 0.001800 NO RMS Displacement 0.033504 0.001200 NO Predicted change in Energy=-1.553968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257231 -0.303808 -2.019747 2 6 0 0.157991 -0.783984 -0.641103 3 6 0 -0.250859 0.212425 0.468179 4 6 0 0.151510 -0.275256 1.850609 5 6 0 -0.080299 0.377318 2.969865 6 6 0 0.267441 0.735820 -2.633466 7 1 0 -1.036474 -0.865830 -2.504143 8 1 0 -0.307273 -1.741774 -0.436299 9 1 0 1.232935 -0.934977 -0.608989 10 1 0 0.212830 1.172255 0.268269 11 1 0 -1.324997 0.361720 0.427880 12 1 0 0.660471 -1.223668 1.887497 13 1 0 0.225170 -0.010325 3.923407 14 1 0 -0.585384 1.326781 2.983400 15 1 0 -0.064989 1.043873 -3.606865 16 1 0 1.056949 1.320882 -2.196414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517774 0.000000 3 C 2.540927 1.546123 0.000000 4 C 3.891984 2.543123 1.520147 0.000000 5 C 5.038994 3.800591 2.512909 1.316177 0.000000 6 C 1.316343 2.508245 3.187912 4.598113 5.625546 7 H 1.075978 2.214579 3.257993 4.552356 5.694246 8 H 2.139523 1.084333 2.154103 2.755196 4.017962 9 H 2.146906 1.085971 2.162977 2.766647 4.031736 10 H 2.763102 2.157971 1.084549 2.145425 2.831337 11 H 2.752077 2.157456 1.085211 2.147084 2.830406 12 H 4.117630 2.615268 2.215254 1.076980 2.069641 13 H 5.969918 4.630099 3.494972 2.090959 1.073696 14 H 5.272379 4.259690 2.771287 2.095890 1.075535 15 H 2.090967 3.490920 4.163152 5.618807 6.610439 16 H 2.097117 2.767233 3.168453 4.443632 5.373461 6 7 8 9 10 6 C 0.000000 7 H 2.069348 0.000000 8 H 3.360999 2.361142 0.000000 9 H 2.796828 2.957466 1.747279 0.000000 10 H 2.934881 3.660713 3.042777 2.500125 0.000000 11 H 3.470973 3.191690 2.491436 3.049514 1.745667 12 H 4.942993 4.721670 2.570018 2.577499 2.926214 13 H 6.599327 6.605833 4.721065 4.734257 3.841704 14 H 5.711894 5.926563 4.603012 4.618127 2.834248 15 H 1.073737 2.409719 4.227413 3.819386 3.887200 16 H 1.075470 3.042833 3.786684 2.764017 2.609461 11 12 13 14 15 11 H 0.000000 12 H 2.930191 0.000000 13 H 3.841893 2.409692 0.000000 14 H 2.830026 3.042687 1.824409 0.000000 15 H 4.281603 5.987992 7.609240 6.616830 0.000000 16 H 3.671591 4.828070 6.317925 5.433945 1.823418 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.015350 0.327312 0.284926 2 6 0 0.637367 0.796142 -0.145189 3 6 0 -0.466980 -0.213657 0.243680 4 6 0 -1.848988 0.262565 -0.173589 5 6 0 -2.964502 -0.402484 0.040100 6 6 0 2.646132 -0.703053 -0.237781 7 1 0 2.484085 0.889560 1.073527 8 1 0 0.417027 1.749100 0.322892 9 1 0 0.617468 0.953104 -1.219573 10 1 0 -0.251534 -1.168712 -0.222900 11 1 0 -0.438904 -0.368834 1.317373 12 1 0 -1.888900 1.213528 -0.677536 13 1 0 -3.917912 -0.022584 -0.275350 14 1 0 -2.974947 -1.354978 0.539519 15 1 0 3.618251 -1.003327 0.105338 16 1 0 2.225096 -1.287808 -1.036171 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6475559 1.4462755 1.3643450 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 213.4701785042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=4687201. SCF Done: E(RHF) = -231.686108373 A.U. after 11 cycles Convg = 0.2310D-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 -0.000093508 -0.000727739 -0.000255285 2 6 0.000484486 -0.000216349 -0.000774821 3 6 -0.000377879 -0.000166608 0.000678834 4 6 -0.000338555 0.000468490 0.000197184 5 6 0.000121572 -0.000246693 0.000480146 6 6 0.000731729 -0.000248276 -0.001089205 7 1 -0.000472907 0.001069519 0.000317371 8 1 0.000379479 -0.000226360 -0.000044678 9 1 -0.000231647 0.000785932 0.000116426 10 1 -0.000025096 -0.000316630 0.000005412 11 1 0.000135049 -0.000034532 0.000097814 12 1 -0.000101884 0.000340630 0.000272853 13 1 -0.000021580 0.000046023 -0.000217332 14 1 0.000108391 -0.000249098 -0.000242679 15 1 -0.000089822 0.000074762 0.000342013 16 1 -0.000207829 -0.000353070 0.000115949 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089205 RMS 0.000401947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001104571 RMS 0.000338780 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.79D-04 DEPred=-1.55D-04 R= 1.79D+00 SS= 1.41D+00 RLast= 1.76D-01 DXNew= 8.4853D-01 5.2805D-01 Trust test= 1.79D+00 RLast= 1.76D-01 DXMaxT set to 5.28D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00038 0.00462 0.00806 0.01683 0.01693 Eigenvalues --- 0.02913 0.02922 0.02922 0.03278 0.04276 Eigenvalues --- 0.04394 0.05546 0.05779 0.09330 0.09806 Eigenvalues --- 0.12847 0.12928 0.15941 0.16000 0.16000 Eigenvalues --- 0.16008 0.16240 0.17268 0.21611 0.21990 Eigenvalues --- 0.22138 0.26109 0.30580 0.32254 0.32280 Eigenvalues --- 0.32302 0.32628 0.32682 0.33526 0.33677 Eigenvalues --- 0.33681 0.33682 0.33682 0.35872 0.56321 Eigenvalues --- 0.57500 0.78685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.23717091D-04. DidBck=F Rises=F RFO-DIIS coefs: 6.85832 -5.85832 Maximum step size ( 0.528) exceeded in Quadratic search. -- Step size scaled by 0.977 Iteration 1 RMS(Cart)= 0.15840915 RMS(Int)= 0.41107348 Iteration 2 RMS(Cart)= 0.10703030 RMS(Int)= 0.35104921 Iteration 3 RMS(Cart)= 0.10197087 RMS(Int)= 0.29148309 Iteration 4 RMS(Cart)= 0.10279737 RMS(Int)= 0.23205844 Iteration 5 RMS(Cart)= 0.10318156 RMS(Int)= 0.17265762 Iteration 6 RMS(Cart)= 0.10304440 RMS(Int)= 0.11328278 Iteration 7 RMS(Cart)= 0.10270841 RMS(Int)= 0.05399942 Iteration 8 RMS(Cart)= 0.09297453 RMS(Int)= 0.00417552 Iteration 9 RMS(Cart)= 0.00582634 RMS(Int)= 0.00150720 Iteration 10 RMS(Cart)= 0.00001375 RMS(Int)= 0.00150714 Iteration 11 RMS(Cart)= 0.00000002 RMS(Int)= 0.00150714 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86818 0.00049 -0.01556 -0.03971 -0.05527 2.81291 R2 2.48753 0.00005 -0.00203 -0.00841 -0.01044 2.47709 R3 2.03330 -0.00036 0.01513 0.01957 0.03470 2.06800 R4 2.92175 0.00094 -0.01609 -0.01825 -0.03435 2.88740 R5 2.04909 0.00003 0.00920 0.01342 0.02263 2.07172 R6 2.05219 -0.00034 0.01410 0.01456 0.02865 2.08084 R7 2.87266 0.00027 -0.00948 -0.02196 -0.03144 2.84122 R8 2.04950 -0.00029 0.01454 0.02320 0.03774 2.08724 R9 2.05075 -0.00014 0.01651 0.02304 0.03955 2.09030 R10 2.48721 -0.00024 0.00305 -0.00400 -0.00095 2.48626 R11 2.03520 -0.00034 0.01124 0.01680 0.02804 2.06323 R12 2.02899 -0.00022 0.02394 0.03106 0.05500 2.08399 R13 2.03247 -0.00027 0.01388 0.01895 0.03283 2.06529 R14 2.02907 -0.00026 0.02136 0.02794 0.04931 2.07837 R15 2.03234 -0.00030 0.01781 0.02753 0.04535 2.07769 A1 2.17040 -0.00015 -0.02836 -0.06160 -0.09208 2.07832 A2 2.02840 0.00046 0.00517 0.00809 0.01132 2.03972 A3 2.08438 -0.00031 0.02315 0.05317 0.07394 2.15832 A4 1.95569 0.00043 -0.04659 -0.11204 -0.15854 1.79715 A5 1.91094 0.00001 0.01367 0.02983 0.03889 1.94983 A6 1.91946 -0.00019 0.03538 0.06023 0.09112 2.01059 A7 1.89681 -0.00035 -0.00243 0.01446 0.01230 1.90911 A8 1.90725 -0.00007 -0.00548 -0.00509 -0.00708 1.90017 A9 1.87164 0.00015 0.00751 0.01763 0.02147 1.89311 A10 1.95597 0.00110 -0.00296 -0.00866 -0.01161 1.94436 A11 1.90185 -0.00038 -0.03579 -0.06045 -0.09554 1.80631 A12 1.90049 -0.00025 0.01022 0.02250 0.03247 1.93296 A13 1.91599 -0.00029 0.02347 0.04810 0.07028 1.98627 A14 1.91760 -0.00041 0.01369 0.02025 0.03298 1.95058 A15 1.86981 0.00019 -0.00933 -0.02327 -0.03395 1.83586 A16 2.17446 0.00026 0.01584 0.02892 0.04476 2.21922 A17 2.02500 0.00016 -0.02793 -0.04945 -0.07738 1.94762 A18 2.08372 -0.00043 0.01209 0.02053 0.03262 2.11634 A19 2.12481 0.00009 0.01518 0.02560 0.04077 2.16559 A20 2.13070 -0.00029 0.02212 0.04416 0.06628 2.19698 A21 2.02767 0.00020 -0.03729 -0.06976 -0.10706 1.92062 A22 2.12451 0.00021 0.02520 0.05180 0.07594 2.20045 A23 2.13268 -0.00041 0.00528 0.00514 0.00935 2.14204 A24 2.02596 0.00021 -0.03066 -0.05715 -0.08888 1.93708 D1 1.19481 0.00066 0.39788 1.11212 1.50945 2.70426 D2 -2.98248 0.00051 0.37370 1.07766 1.45048 -1.53201 D3 -0.93019 0.00058 0.41150 1.15234 1.56848 0.63829 D4 -1.94280 0.00078 0.41719 1.21155 1.62605 -0.31675 D5 0.16309 0.00063 0.39301 1.17709 1.56708 1.73017 D6 2.21539 0.00070 0.43080 1.25177 1.68508 -2.38272 D7 -3.13203 0.00028 0.02591 0.11925 0.14658 -2.98545 D8 0.01856 0.00008 0.08850 0.14752 0.23736 0.25592 D9 0.00546 0.00015 0.00602 0.01672 0.02140 0.02685 D10 -3.12714 -0.00004 0.06861 0.04499 0.11218 -3.01496 D11 3.13082 -0.00002 -0.01620 -0.03451 -0.05151 3.07931 D12 -1.02833 0.00008 -0.01321 -0.02110 -0.03444 -1.06278 D13 1.00569 -0.00005 -0.03854 -0.06989 -0.10894 0.89675 D14 1.01676 -0.00007 -0.00173 -0.01006 -0.01296 1.00379 D15 3.14079 0.00002 0.00126 0.00334 0.00410 -3.13829 D16 -1.10837 -0.00011 -0.02407 -0.04545 -0.07039 -1.17876 D17 -1.02038 -0.00001 -0.00630 -0.03644 -0.04174 -1.06213 D18 1.10365 0.00008 -0.00331 -0.02304 -0.02468 1.07897 D19 3.13768 -0.00004 -0.02864 -0.07183 -0.09917 3.03850 D20 -3.13728 -0.00001 -0.00215 0.01196 0.00920 -3.12808 D21 0.00456 0.00000 -0.00449 0.01410 0.00902 0.01358 D22 1.02999 -0.00006 0.02893 0.06110 0.09107 1.12107 D23 -2.11135 -0.00005 0.02660 0.06324 0.09089 -2.02046 D24 -1.02199 0.00013 0.01829 0.04876 0.06659 -0.95540 D25 2.11986 0.00014 0.01596 0.05090 0.06641 2.18627 D26 -3.14097 0.00003 -0.00326 0.00296 -0.00030 -3.14128 D27 0.00101 0.00001 0.00020 0.00288 0.00308 0.00409 D28 0.00036 0.00001 -0.00087 0.00074 -0.00012 0.00024 D29 -3.14084 -0.00001 0.00260 0.00066 0.00326 -3.13758 Item Value Threshold Converged? Maximum Force 0.001105 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 3.049688 0.001800 NO RMS Displacement 0.725566 0.001200 NO Predicted change in Energy=-2.953688D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297812 0.136364 -1.819323 2 6 0 0.409526 -0.387981 -0.619135 3 6 0 -0.362411 0.244968 0.537633 4 6 0 0.150508 -0.234638 1.867084 5 6 0 -0.296858 0.098806 3.058585 6 6 0 0.350122 0.217373 -2.955928 7 1 0 -1.302702 0.540808 -1.663770 8 1 0 0.337409 -1.479758 -0.550493 9 1 0 1.469960 -0.102684 -0.538031 10 1 0 -0.229741 1.329119 0.373384 11 1 0 -1.448514 0.066103 0.428385 12 1 0 0.983147 -0.930938 1.749004 13 1 0 0.119510 -0.285342 4.004757 14 1 0 -1.124167 0.782835 3.263787 15 1 0 -0.008148 0.709359 -3.872014 16 1 0 1.307963 -0.292943 -3.131843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488528 0.000000 3 C 2.360342 1.527948 0.000000 4 C 3.732054 2.504374 1.503511 0.000000 5 C 4.878053 3.776449 2.526036 1.315673 0.000000 6 C 1.310821 2.414660 3.565591 4.848258 6.050373 7 H 1.094339 2.210348 2.412021 3.896161 4.848477 8 H 2.150647 1.096307 2.156026 2.725791 3.989938 9 H 2.196331 1.101133 2.153021 2.746441 4.012217 10 H 2.497051 2.083792 1.104519 2.195693 2.954401 11 H 2.526112 2.180780 1.106141 2.171905 2.871469 12 H 3.938648 2.496383 2.158865 1.091817 2.100901 13 H 5.854221 4.634115 3.540398 2.138499 1.102802 14 H 5.190260 4.335909 2.881230 2.147283 1.092906 15 H 2.150760 3.458299 4.448163 5.818380 6.963429 16 H 2.117906 2.670191 4.067500 5.131507 6.407052 6 7 8 9 10 6 C 0.000000 7 H 2.122760 0.000000 8 H 2.943897 2.830554 0.000000 9 H 2.683785 3.060887 1.783020 0.000000 10 H 3.557603 2.433655 3.010814 2.402024 0.000000 11 H 3.835563 2.150283 2.556836 3.078951 1.756030 12 H 4.884232 4.363275 2.450687 2.480629 2.910548 13 H 6.982624 5.902322 4.714278 4.742784 3.989402 14 H 6.417019 4.936727 4.669503 4.686945 3.074549 15 H 1.099828 2.565272 3.993012 3.736263 4.296116 16 H 1.099467 3.109011 3.002311 2.605821 4.157190 11 12 13 14 15 11 H 0.000000 12 H 2.941275 0.000000 13 H 3.920797 2.500216 0.000000 14 H 2.942518 3.110041 1.799102 0.000000 15 H 4.580596 5.938778 7.940356 7.222919 0.000000 16 H 4.516890 4.933073 7.234883 6.926516 1.812349 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.806265 -0.390875 0.181707 2 6 0 0.647302 0.542072 0.135564 3 6 0 -0.545831 -0.400442 -0.015182 4 6 0 -1.846526 0.353445 0.004687 5 6 0 -3.058426 -0.150380 -0.087276 6 6 0 2.988096 0.042728 -0.183689 7 1 0 1.589073 -1.438359 0.412319 8 1 0 0.546612 1.110331 1.067676 9 1 0 0.649608 1.251260 -0.706779 10 1 0 -0.345653 -0.919013 -0.969633 11 1 0 -0.519277 -1.192772 0.756216 12 1 0 -1.686298 1.428379 0.109122 13 1 0 -3.981510 0.452683 -0.067233 14 1 0 -3.305446 -1.210034 -0.190025 15 1 0 3.888025 -0.573057 -0.327067 16 1 0 3.219589 1.111295 -0.299462 --------------------------------------------------------------------- Rotational constants (GHZ): 19.2240861 1.3586210 1.2996946 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 213.7284735198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=4687201. SCF Done: E(RHF) = -231.667359527 A.U. after 14 cycles Convg = 0.3464D-08 -V/T = 2.0021 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 0.014275507 0.009430505 -0.022398629 2 6 -0.016273728 -0.017047132 0.020106681 3 6 -0.007316074 0.016215878 0.008983599 4 6 0.007777111 -0.002524238 0.003443095 5 6 -0.003508994 0.001146535 0.029175521 6 6 0.002882480 -0.001470284 -0.044215760 7 1 0.014881369 -0.004406417 -0.007192471 8 1 0.001564902 0.005801883 -0.001412276 9 1 -0.013191913 -0.002021021 -0.008433213 10 1 -0.002198474 -0.008433623 0.014029405 11 1 0.014871049 -0.002936362 0.003194617 12 1 -0.007431055 0.006131647 0.010224521 13 1 -0.001168489 0.001504164 -0.020847799 14 1 0.007865282 -0.005778198 -0.013142277 15 1 -0.003507646 -0.008603497 0.017022639 16 1 -0.009521328 0.012990158 0.011462348 ------------------------------------------------------------------- Cartesian Forces: Max 0.044215760 RMS 0.012766772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049499047 RMS 0.012042834 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 DE= 1.87D-02 DEPred=-2.95D-03 R=-6.35D+00 Trust test=-6.35D+00 RLast= 3.88D+00 DXMaxT set to 2.64D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00465 0.00806 0.01739 0.01844 Eigenvalues --- 0.02922 0.02922 0.03007 0.03349 0.04325 Eigenvalues --- 0.05277 0.05706 0.06138 0.08111 0.09461 Eigenvalues --- 0.11802 0.12919 0.15948 0.15982 0.16000 Eigenvalues --- 0.16015 0.16107 0.18358 0.21317 0.22164 Eigenvalues --- 0.22707 0.26449 0.30653 0.32130 0.32281 Eigenvalues --- 0.32314 0.32582 0.32660 0.33596 0.33666 Eigenvalues --- 0.33678 0.33682 0.33683 0.35382 0.55839 Eigenvalues --- 0.57446 0.74152 RFO step: Lambda=-7.12393615D-04 EMin= 2.09313760D-03 Quartic linear search produced a step of -0.86158. Iteration 1 RMS(Cart)= 0.14014072 RMS(Int)= 0.30649107 Iteration 2 RMS(Cart)= 0.09610459 RMS(Int)= 0.24643762 Iteration 3 RMS(Cart)= 0.09556962 RMS(Int)= 0.18686849 Iteration 4 RMS(Cart)= 0.09692554 RMS(Int)= 0.12743948 Iteration 5 RMS(Cart)= 0.09771972 RMS(Int)= 0.06809061 Iteration 6 RMS(Cart)= 0.09806587 RMS(Int)= 0.00976094 Iteration 7 RMS(Cart)= 0.01483246 RMS(Int)= 0.00024323 Iteration 8 RMS(Cart)= 0.00016960 RMS(Int)= 0.00020781 Iteration 9 RMS(Cart)= 0.00000002 RMS(Int)= 0.00020781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81291 0.03031 0.04762 0.00910 0.05672 2.86963 R2 2.47709 0.00880 0.00899 0.00013 0.00912 2.48621 R3 2.06800 -0.01632 -0.02989 -0.00104 -0.03093 2.03707 R4 2.88740 0.02426 0.02959 0.00478 0.03437 2.92177 R5 2.07172 -0.00597 -0.01950 -0.00034 -0.01984 2.05188 R6 2.08084 -0.01385 -0.02469 -0.00051 -0.02520 2.05564 R7 2.84122 0.00888 0.02709 0.00239 0.02947 2.87070 R8 2.08724 -0.01063 -0.03252 -0.00034 -0.03285 2.05439 R9 2.09030 -0.01444 -0.03408 -0.00025 -0.03432 2.05598 R10 2.48626 -0.00624 0.00082 -0.00053 0.00029 2.48655 R11 2.06323 -0.01068 -0.02416 -0.00106 -0.02522 2.03802 R12 2.08399 -0.01885 -0.04739 0.00217 -0.04522 2.03877 R13 2.06529 -0.01204 -0.02828 -0.00016 -0.02845 2.03685 R14 2.07837 -0.01688 -0.04248 0.00159 -0.04089 2.03748 R15 2.07769 -0.01616 -0.03907 -0.00036 -0.03943 2.03827 A1 2.07832 0.02621 0.07933 0.00819 0.08696 2.16528 A2 2.03972 -0.00697 -0.00976 -0.00132 -0.01163 2.02809 A3 2.15832 -0.01870 -0.06371 -0.00425 -0.06852 2.08981 A4 1.79715 0.04950 0.13660 0.01816 0.15465 1.95180 A5 1.94983 -0.01157 -0.03351 0.00161 -0.03169 1.91814 A6 2.01059 -0.02022 -0.07851 -0.00258 -0.08068 1.92990 A7 1.90911 -0.01208 -0.01060 -0.00613 -0.01721 1.89190 A8 1.90017 -0.01197 0.00610 -0.00791 -0.00203 1.89814 A9 1.89311 0.00723 -0.01850 -0.00302 -0.02133 1.87178 A10 1.94436 0.01091 0.01000 0.00842 0.01850 1.96286 A11 1.80631 0.00789 0.08232 -0.00348 0.07889 1.88520 A12 1.93296 -0.00640 -0.02798 -0.00236 -0.03005 1.90291 A13 1.98627 -0.01174 -0.06055 -0.00208 -0.06278 1.92349 A14 1.95058 -0.00346 -0.02841 -0.00036 -0.02855 1.92203 A15 1.83586 0.00281 0.02925 -0.00098 0.02848 1.86434 A16 2.21922 -0.00558 -0.03857 0.00667 -0.03190 2.18733 A17 1.94762 0.01220 0.06667 -0.00477 0.06190 2.00952 A18 2.11634 -0.00662 -0.02811 -0.00190 -0.03000 2.08634 A19 2.16559 -0.00501 -0.03513 0.00377 -0.03136 2.13423 A20 2.19698 -0.00895 -0.05710 0.00212 -0.05498 2.14200 A21 1.92062 0.01396 0.09224 -0.00590 0.08634 2.00696 A22 2.20045 -0.00786 -0.06543 0.00423 -0.06083 2.13962 A23 2.14204 -0.00225 -0.00806 0.00120 -0.00650 2.13553 A24 1.93708 0.01040 0.07658 -0.00653 0.07042 2.00750 D1 2.70426 0.00028 -1.30051 0.12964 -1.17084 1.53342 D2 -1.53201 0.00881 -1.24970 0.13350 -1.11572 -2.64773 D3 0.63829 -0.00732 -1.35137 0.12865 -1.22291 -0.58462 D4 -0.31675 -0.00306 -1.40097 0.10687 -1.29429 -1.61104 D5 1.73017 0.00547 -1.35016 0.11073 -1.23917 0.49100 D6 -2.38272 -0.01065 -1.45183 0.10588 -1.34636 2.55411 D7 -2.98545 -0.00591 -0.12629 -0.02373 -0.14986 -3.13531 D8 0.25592 -0.01041 -0.20451 -0.00835 -0.21269 0.04323 D9 0.02685 -0.00117 -0.01843 0.00099 -0.01761 0.00924 D10 -3.01496 -0.00567 -0.09665 0.01636 -0.08044 -3.09540 D11 3.07931 0.00435 0.04438 0.01087 0.05518 3.13449 D12 -1.06278 0.00100 0.02968 0.01074 0.04055 -1.02223 D13 0.89675 0.00558 0.09386 0.00687 0.10074 0.99750 D14 1.00379 -0.00296 0.01117 0.00220 0.01342 1.01721 D15 -3.13829 -0.00632 -0.00354 0.00207 -0.00122 -3.13951 D16 -1.17876 -0.00174 0.06065 -0.00179 0.05898 -1.11978 D17 -1.06213 0.00229 0.03596 0.01402 0.04972 -1.01240 D18 1.07897 -0.00106 0.02126 0.01388 0.03509 1.11406 D19 3.03850 0.00352 0.08544 0.01002 0.09528 3.13379 D20 -3.12808 0.00443 -0.00793 0.00681 -0.00107 -3.12916 D21 0.01358 0.00426 -0.00777 0.00419 -0.00359 0.00999 D22 1.12107 -0.00542 -0.07847 0.00681 -0.07160 1.04946 D23 -2.02046 -0.00559 -0.07831 0.00419 -0.07412 -2.09458 D24 -0.95540 0.00166 -0.05737 0.00980 -0.04759 -1.00298 D25 2.18627 0.00149 -0.05722 0.00718 -0.05010 2.13616 D26 -3.14128 -0.00026 0.00026 -0.00350 -0.00320 3.13870 D27 0.00409 -0.00030 -0.00265 -0.00161 -0.00423 -0.00014 D28 0.00024 -0.00008 0.00011 -0.00065 -0.00058 -0.00035 D29 -3.13758 -0.00011 -0.00281 0.00124 -0.00161 -3.13919 Item Value Threshold Converged? Maximum Force 0.049499 0.000450 NO RMS Force 0.012043 0.000300 NO Maximum Displacement 2.509793 0.001800 NO RMS Displacement 0.580962 0.001200 NO Predicted change in Energy=-2.911656D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300462 -0.213691 -1.997807 2 6 0 0.168185 -0.708672 -0.640849 3 6 0 -0.301861 0.218998 0.503274 4 6 0 0.150986 -0.268431 1.868935 5 6 0 -0.118901 0.319699 3.014649 6 6 0 0.365825 0.644836 -2.739373 7 1 0 -1.239081 -0.609362 -2.350591 8 1 0 -0.221540 -1.705150 -0.456115 9 1 0 1.253499 -0.776509 -0.612610 10 1 0 0.089762 1.214771 0.311109 11 1 0 -1.386696 0.296359 0.474233 12 1 0 0.737260 -1.173595 1.861051 13 1 0 0.226549 -0.071808 3.958765 14 1 0 -0.701420 1.224045 3.082460 15 1 0 0.007761 0.984779 -3.697873 16 1 0 1.327925 1.035182 -2.447176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518542 0.000000 3 C 2.538234 1.546135 0.000000 4 C 3.893392 2.548161 1.519107 0.000000 5 C 5.044025 3.808233 2.520043 1.315825 0.000000 6 C 1.315647 2.504964 3.337949 4.702841 5.783550 7 H 1.077969 2.216636 3.115944 4.455662 5.559115 8 H 2.146508 1.085810 2.151563 2.758405 4.019546 9 H 2.156463 1.087799 2.157633 2.762561 4.030157 10 H 2.742968 2.147559 1.087134 2.151850 2.855490 11 H 2.747915 2.161285 1.087978 2.151430 2.839290 12 H 4.109631 2.607586 2.205140 1.078472 2.072131 13 H 5.981523 4.643862 3.507734 2.100419 1.078873 14 H 5.294995 4.284231 2.796778 2.103977 1.077853 15 H 2.102749 3.498415 4.281580 5.707924 6.746579 16 H 2.100776 2.765653 3.468071 4.659765 5.695328 6 7 8 9 10 6 C 0.000000 7 H 2.073617 0.000000 8 H 3.328769 2.413541 0.000000 9 H 2.707639 3.043266 1.750031 0.000000 10 H 3.115522 3.489690 3.035043 2.484500 0.000000 11 H 3.676959 2.970143 2.495832 3.050067 1.746430 12 H 4.960701 4.686386 2.563417 2.557964 2.919909 13 H 6.737806 6.499616 4.728610 4.738006 3.870321 14 H 5.947120 5.759210 4.618656 4.634379 2.882089 15 H 1.078190 2.431269 4.218684 3.764684 4.016411 16 H 1.078604 3.050143 3.724861 2.579418 3.028769 11 12 13 14 15 11 H 0.000000 12 H 2.931761 0.000000 13 H 3.857469 2.423874 0.000000 14 H 2.851851 3.051281 1.818865 0.000000 15 H 4.452516 6.007693 7.732292 6.821517 0.000000 16 H 4.055818 4.877336 6.593522 5.893283 1.819235 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.986897 0.240318 0.372736 2 6 0 0.635911 0.735995 -0.112149 3 6 0 -0.504355 -0.235136 0.271558 4 6 0 -1.864383 0.252007 -0.198233 5 6 0 -3.006505 -0.369466 0.003569 6 6 0 2.764892 -0.568443 -0.313963 7 1 0 2.302911 0.591398 1.341702 8 1 0 0.420308 1.706904 0.323550 9 1 0 0.639952 0.861150 -1.192716 10 1 0 -0.281281 -1.205111 -0.165760 11 1 0 -0.507399 -0.369759 1.351170 12 1 0 -1.855586 1.187166 -0.735357 13 1 0 -3.946762 0.023486 -0.350654 14 1 0 -3.075088 -1.304646 0.535077 15 1 0 3.718153 -0.910336 0.056030 16 1 0 2.510050 -0.911903 -1.304153 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7213297 1.3857727 1.3403686 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 212.6054933418 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=4687201. SCF Done: E(RHF) = -231.687315209 A.U. after 14 cycles Convg = 0.4175D-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 0.001047596 -0.002999708 0.001610841 2 6 0.001373445 -0.001916959 0.000068063 3 6 -0.002952661 0.005365969 -0.001571737 4 6 0.000693704 -0.002500836 -0.001027398 5 6 -0.000622883 0.001360857 0.005249861 6 6 0.004124525 0.001764416 -0.005354143 7 1 0.000156107 0.002520745 0.001781186 8 1 0.000368337 -0.000106113 -0.001313907 9 1 -0.001832916 0.001207660 -0.001607926 10 1 -0.000435502 -0.001261985 0.001363818 11 1 0.001572899 -0.000457474 0.000743607 12 1 -0.000384102 0.001140273 0.001625432 13 1 -0.000147298 -0.000048185 -0.004400968 14 1 0.000774022 -0.001525447 -0.002314410 15 1 -0.000981818 -0.001618385 0.003611631 16 1 -0.002753456 -0.000924829 0.001536049 ------------------------------------------------------------------- Cartesian Forces: Max 0.005365969 RMS 0.002186686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003880940 RMS 0.001356605 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 DE= -1.21D-03 DEPred=-2.91D-03 R= 4.14D-01 Trust test= 4.14D-01 RLast= 8.27D-01 DXMaxT set to 2.64D-01 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00024 0.00468 0.00806 0.01693 0.01854 Eigenvalues --- 0.02922 0.02923 0.03001 0.03374 0.04266 Eigenvalues --- 0.04444 0.05620 0.06031 0.09338 0.10024 Eigenvalues --- 0.12817 0.13027 0.15970 0.16000 0.16004 Eigenvalues --- 0.16021 0.16388 0.19414 0.21523 0.22669 Eigenvalues --- 0.23169 0.27005 0.30682 0.32130 0.32284 Eigenvalues --- 0.32323 0.32591 0.32671 0.33611 0.33667 Eigenvalues --- 0.33682 0.33683 0.33704 0.45061 0.56604 Eigenvalues --- 0.58210 0.92384 RFO step: Lambda=-5.59692124D-04 EMin= 2.42091307D-04 Quartic linear search produced a step of 0.49139. Iteration 1 RMS(Cart)= 0.09716937 RMS(Int)= 0.04061645 Iteration 2 RMS(Cart)= 0.06609215 RMS(Int)= 0.00220931 Iteration 3 RMS(Cart)= 0.00294438 RMS(Int)= 0.00003397 Iteration 4 RMS(Cart)= 0.00000423 RMS(Int)= 0.00003374 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86963 -0.00375 0.00071 -0.00940 -0.00869 2.86094 R2 2.48621 -0.00019 -0.00065 -0.00124 -0.00189 2.48433 R3 2.03707 -0.00164 0.00185 0.00126 0.00311 2.04018 R4 2.92177 0.00145 0.00001 -0.00070 -0.00069 2.92108 R5 2.05188 -0.00026 0.00137 0.00188 0.00325 2.05514 R6 2.05564 -0.00195 0.00170 0.00043 0.00213 2.05777 R7 2.87070 -0.00018 -0.00097 -0.00134 -0.00230 2.86839 R8 2.05439 -0.00155 0.00240 0.00051 0.00291 2.05729 R9 2.05598 -0.00162 0.00257 0.00161 0.00418 2.06016 R10 2.48655 -0.00137 -0.00033 -0.00062 -0.00095 2.48560 R11 2.03802 -0.00118 0.00139 0.00037 0.00176 2.03977 R12 2.03877 -0.00388 0.00481 0.00080 0.00561 2.04439 R13 2.03685 -0.00184 0.00215 0.00036 0.00251 2.03936 R14 2.03748 -0.00339 0.00413 0.00061 0.00474 2.04223 R15 2.03827 -0.00237 0.00291 0.00009 0.00300 2.04126 A1 2.16528 0.00014 -0.00251 -0.00257 -0.00519 2.16010 A2 2.02809 -0.00018 -0.00015 -0.00242 -0.00267 2.02542 A3 2.08981 0.00004 0.00267 0.00506 0.00763 2.09743 A4 1.95180 -0.00162 -0.00191 -0.01161 -0.01353 1.93827 A5 1.91814 -0.00007 0.00354 -0.00001 0.00346 1.92160 A6 1.92990 -0.00072 0.00513 0.00195 0.00704 1.93694 A7 1.89190 0.00097 -0.00241 0.00114 -0.00128 1.89062 A8 1.89814 0.00156 -0.00448 0.00415 -0.00030 1.89783 A9 1.87178 0.00000 0.00007 0.00511 0.00511 1.87688 A10 1.96286 -0.00065 0.00339 -0.00016 0.00322 1.96608 A11 1.88520 0.00110 -0.00818 -0.00525 -0.01343 1.87177 A12 1.90291 0.00035 0.00119 0.00334 0.00449 1.90740 A13 1.92349 -0.00043 0.00368 0.00374 0.00745 1.93094 A14 1.92203 -0.00032 0.00217 -0.00102 0.00111 1.92313 A15 1.86434 0.00003 -0.00269 -0.00075 -0.00347 1.86087 A16 2.18733 -0.00222 0.00632 0.00206 0.00838 2.19571 A17 2.00952 0.00278 -0.00761 -0.00137 -0.00898 2.00054 A18 2.08634 -0.00056 0.00129 -0.00068 0.00061 2.08694 A19 2.13423 -0.00131 0.00463 0.00123 0.00586 2.14008 A20 2.14200 -0.00159 0.00555 0.00131 0.00686 2.14886 A21 2.00696 0.00291 -0.01018 -0.00254 -0.01272 1.99424 A22 2.13962 -0.00154 0.00742 0.00277 0.01014 2.14976 A23 2.13553 -0.00113 0.00140 -0.00119 0.00016 2.13569 A24 2.00750 0.00272 -0.00907 -0.00136 -0.01049 1.99701 D1 1.53342 0.00038 0.16639 0.15501 0.32142 1.85484 D2 -2.64773 0.00049 0.16450 0.14882 0.31331 -2.33441 D3 -0.58462 0.00001 0.16981 0.15629 0.32618 -0.25844 D4 -1.61104 0.00125 0.16302 0.18464 0.34763 -1.26341 D5 0.49100 0.00136 0.16113 0.17846 0.33953 0.83053 D6 2.55411 0.00088 0.16645 0.18593 0.35239 2.90650 D7 -3.13531 0.00115 -0.00161 0.02875 0.02718 -3.10814 D8 0.04323 -0.00060 0.01212 0.02119 0.03335 0.07658 D9 0.00924 0.00025 0.00186 -0.00187 -0.00005 0.00919 D10 -3.09540 -0.00150 0.01560 -0.00942 0.00613 -3.08927 D11 3.13449 -0.00006 0.00180 -0.01351 -0.01169 3.12281 D12 -1.02223 -0.00026 0.00300 -0.01252 -0.00953 -1.03176 D13 0.99750 0.00054 -0.00403 -0.01447 -0.01850 0.97900 D14 1.01721 0.00041 0.00022 -0.00690 -0.00667 1.01054 D15 -3.13951 0.00021 0.00142 -0.00591 -0.00452 3.13915 D16 -1.11978 0.00102 -0.00561 -0.00786 -0.01348 -1.13327 D17 -1.01240 -0.00096 0.00392 -0.01581 -0.01186 -1.02427 D18 1.11406 -0.00116 0.00512 -0.01482 -0.00971 1.10435 D19 3.13379 -0.00035 -0.00191 -0.01677 -0.01867 3.11511 D20 -3.12916 0.00028 0.00399 0.00486 0.00885 -3.12031 D21 0.00999 0.00041 0.00267 0.00834 0.01101 0.02100 D22 1.04946 -0.00037 0.00957 0.00904 0.01860 1.06807 D23 -2.09458 -0.00025 0.00824 0.01252 0.02076 -2.07381 D24 -1.00298 0.00005 0.00934 0.00831 0.01765 -0.98533 D25 2.13616 0.00017 0.00801 0.01179 0.01981 2.15597 D26 3.13870 0.00024 -0.00172 0.00442 0.00269 3.14140 D27 -0.00014 0.00006 -0.00056 0.00229 0.00172 0.00158 D28 -0.00035 0.00011 -0.00035 0.00080 0.00045 0.00010 D29 -3.13919 -0.00007 0.00081 -0.00134 -0.00052 -3.13971 Item Value Threshold Converged? Maximum Force 0.003881 0.000450 NO RMS Force 0.001357 0.000300 NO Maximum Displacement 0.610063 0.001800 NO RMS Displacement 0.161149 0.001200 NO Predicted change in Energy=-1.123066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318163 -0.127020 -1.966403 2 6 0 0.209711 -0.626591 -0.638319 3 6 0 -0.331388 0.227372 0.531024 4 6 0 0.155326 -0.258912 1.884029 5 6 0 -0.163225 0.261909 3.049079 6 6 0 0.408486 0.535595 -2.838885 7 1 0 -1.360308 -0.325063 -2.167107 8 1 0 -0.096167 -1.657934 -0.478658 9 1 0 1.298095 -0.600007 -0.616508 10 1 0 -0.013637 1.253687 0.355181 11 1 0 -1.421179 0.228963 0.501562 12 1 0 0.819297 -1.109006 1.844166 13 1 0 0.214866 -0.127518 3.984908 14 1 0 -0.822409 1.109711 3.155573 15 1 0 0.013939 0.913915 -3.771151 16 1 0 1.464547 0.712351 -2.696411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513945 0.000000 3 C 2.522480 1.545770 0.000000 4 C 3.881676 2.549585 1.517888 0.000000 5 C 5.032924 3.811223 2.523901 1.315322 0.000000 6 C 1.314649 2.496533 3.463914 4.795961 5.921983 7 H 1.079615 2.212029 2.940029 4.325878 5.383878 8 H 2.146245 1.087531 2.151550 2.757318 4.016868 9 H 2.158292 1.088927 2.157916 2.770370 4.039169 10 H 2.718241 2.138310 1.088673 2.157285 2.874559 11 H 2.726576 2.165895 1.090190 2.152813 2.841369 12 H 4.096162 2.601356 2.198710 1.079401 2.072818 13 H 5.975134 4.650089 3.514777 2.105826 1.081842 14 H 5.293241 4.298097 2.812096 2.108535 1.079181 15 H 2.109728 3.496586 4.370275 5.777246 6.853615 16 H 2.101312 2.757375 3.725174 4.861876 5.988589 6 7 8 9 10 6 C 0.000000 7 H 2.078617 0.000000 8 H 3.261428 2.495087 0.000000 9 H 2.649520 3.089832 1.755614 0.000000 10 H 3.300894 3.266177 3.029791 2.470020 0.000000 11 H 3.821031 2.726251 2.505368 3.054786 1.747186 12 H 4.980406 4.632014 2.556346 2.557976 2.914305 13 H 6.858670 6.353541 4.728883 4.750753 3.890355 14 H 6.146401 5.538848 4.625465 4.652770 2.918397 15 H 1.080700 2.448791 4.179359 3.727303 4.140389 16 H 1.080189 3.055520 3.601737 2.464952 3.433698 11 12 13 14 15 11 H 0.000000 12 H 2.934702 0.000000 13 H 3.864896 2.431344 0.000000 14 H 2.859724 3.055764 1.815068 0.000000 15 H 4.559035 6.022673 7.828244 6.979780 0.000000 16 H 4.334525 4.934625 6.848876 6.295537 1.816579 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.951392 -0.027572 0.443075 2 6 0 0.637443 0.661916 0.142790 3 6 0 -0.535127 -0.345127 0.161487 4 6 0 -1.875529 0.313377 -0.109954 5 6 0 -3.041435 -0.295113 -0.131757 6 6 0 2.871218 -0.273774 -0.463349 7 1 0 2.099801 -0.340360 1.465674 8 1 0 0.440074 1.430359 0.886608 9 1 0 0.665807 1.147739 -0.831342 10 1 0 -0.321175 -1.103581 -0.589632 11 1 0 -0.555259 -0.856513 1.124084 12 1 0 -1.825282 1.375326 -0.296625 13 1 0 -3.967896 0.226658 -0.331277 14 1 0 -3.158061 -1.352747 0.048356 15 1 0 3.793114 -0.793426 -0.244298 16 1 0 2.781101 0.064296 -1.485306 --------------------------------------------------------------------- Rotational constants (GHZ): 15.1606322 1.3416418 1.3191946 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 212.1984000648 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=4687201. SCF Done: E(RHF) = -231.688080731 A.U. after 13 cycles Convg = 0.5819D-08 -V/T = 2.0021 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 0.001295279 -0.001481215 0.002586478 2 6 -0.000276096 -0.004073315 0.001385629 3 6 -0.004185127 0.007878552 -0.002212277 4 6 0.002444216 -0.003652553 -0.001753912 5 6 -0.001394344 0.002249452 0.008450182 6 6 0.005451319 0.002258635 -0.009724980 7 1 0.001993273 0.001985261 0.001520238 8 1 0.000489002 0.000177932 -0.001533691 9 1 -0.003036043 0.000637706 -0.002452513 10 1 -0.000565730 -0.001668490 0.003017310 11 1 0.002925391 -0.000922036 0.000717486 12 1 -0.000766891 0.001479633 0.002361237 13 1 -0.000289642 -0.000104907 -0.006776758 14 1 0.001296956 -0.001983675 -0.003633488 15 1 -0.001168412 -0.003015205 0.005174875 16 1 -0.004213151 0.000234224 0.002874182 ------------------------------------------------------------------- Cartesian Forces: Max 0.009724980 RMS 0.003325840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005925581 RMS 0.001998592 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= -7.66D-04 DEPred=-1.12D-03 R= 6.82D-01 SS= 1.41D+00 RLast= 8.21D-01 DXNew= 4.4404D-01 2.4640D+00 Trust test= 6.82D-01 RLast= 8.21D-01 DXMaxT set to 4.44D-01 ITU= 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00463 0.00807 0.01698 0.01771 Eigenvalues --- 0.02922 0.02922 0.02991 0.03341 0.04246 Eigenvalues --- 0.04516 0.05628 0.05878 0.09267 0.09897 Eigenvalues --- 0.12683 0.13095 0.15943 0.16000 0.16003 Eigenvalues --- 0.16015 0.16427 0.18264 0.21492 0.22216 Eigenvalues --- 0.23636 0.26832 0.30651 0.32119 0.32242 Eigenvalues --- 0.32291 0.32534 0.32645 0.33545 0.33668 Eigenvalues --- 0.33682 0.33682 0.33701 0.38813 0.55664 Eigenvalues --- 0.57534 0.72086 RFO step: Lambda=-5.98944051D-04 EMin= 1.63079518D-03 Quartic linear search produced a step of -0.00286. Iteration 1 RMS(Cart)= 0.02401788 RMS(Int)= 0.00027857 Iteration 2 RMS(Cart)= 0.00036920 RMS(Int)= 0.00001328 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86094 -0.00331 0.00002 -0.01116 -0.01114 2.84980 R2 2.48433 0.00089 0.00001 0.00043 0.00043 2.48476 R3 2.04018 -0.00257 -0.00001 -0.00067 -0.00068 2.03950 R4 2.92108 0.00213 0.00000 -0.00051 -0.00050 2.92058 R5 2.05514 -0.00053 -0.00001 0.00123 0.00122 2.05635 R6 2.05777 -0.00307 -0.00001 -0.00212 -0.00212 2.05565 R7 2.86839 -0.00015 0.00001 -0.00035 -0.00034 2.86805 R8 2.05729 -0.00223 -0.00001 -0.00245 -0.00246 2.05483 R9 2.06016 -0.00295 -0.00001 -0.00186 -0.00188 2.05828 R10 2.48560 -0.00158 0.00000 0.00007 0.00007 2.48567 R11 2.03977 -0.00172 -0.00001 -0.00148 -0.00148 2.03829 R12 2.04439 -0.00593 -0.00002 -0.00522 -0.00524 2.03915 R13 2.03936 -0.00271 -0.00001 -0.00230 -0.00230 2.03705 R14 2.04223 -0.00509 -0.00001 -0.00455 -0.00457 2.03766 R15 2.04126 -0.00370 -0.00001 -0.00412 -0.00413 2.03713 A1 2.16010 0.00274 0.00001 0.00596 0.00597 2.16607 A2 2.02542 -0.00162 0.00001 -0.00632 -0.00632 2.01910 A3 2.09743 -0.00113 -0.00002 0.00022 0.00019 2.09763 A4 1.93827 0.00016 0.00004 -0.00922 -0.00918 1.92909 A5 1.92160 -0.00063 -0.00001 -0.00195 -0.00196 1.91964 A6 1.93694 -0.00184 -0.00002 -0.00505 -0.00505 1.93189 A7 1.89062 0.00092 0.00000 0.00373 0.00370 1.89431 A8 1.89783 0.00137 0.00000 0.00828 0.00824 1.90608 A9 1.87688 0.00010 -0.00001 0.00498 0.00492 1.88180 A10 1.96608 -0.00114 -0.00001 -0.00226 -0.00227 1.96381 A11 1.87177 0.00270 0.00004 0.00738 0.00742 1.87919 A12 1.90740 -0.00008 -0.00001 -0.00082 -0.00085 1.90655 A13 1.93094 -0.00143 -0.00002 -0.00343 -0.00344 1.92749 A14 1.92313 0.00000 0.00000 -0.00367 -0.00368 1.91945 A15 1.86087 0.00007 0.00001 0.00338 0.00338 1.86425 A16 2.19571 -0.00372 -0.00002 -0.00571 -0.00574 2.18997 A17 2.00054 0.00422 0.00003 0.00821 0.00824 2.00877 A18 2.08694 -0.00050 0.00000 -0.00250 -0.00250 2.08445 A19 2.14008 -0.00219 -0.00002 -0.00467 -0.00469 2.13539 A20 2.14886 -0.00236 -0.00002 -0.00611 -0.00613 2.14273 A21 1.99424 0.00455 0.00004 0.01078 0.01082 2.00506 A22 2.14976 -0.00283 -0.00003 -0.00679 -0.00685 2.14291 A23 2.13569 -0.00113 0.00000 -0.00310 -0.00313 2.13257 A24 1.99701 0.00403 0.00003 0.01038 0.01038 2.00739 D1 1.85484 0.00007 -0.00092 0.03714 0.03623 1.89107 D2 -2.33441 0.00091 -0.00090 0.03458 0.03370 -2.30071 D3 -0.25844 -0.00053 -0.00093 0.03633 0.03539 -0.22305 D4 -1.26341 0.00027 -0.00099 0.04386 0.04287 -1.22054 D5 0.83053 0.00111 -0.00097 0.04130 0.04034 0.87086 D6 2.90650 -0.00033 -0.00101 0.04305 0.04202 2.94853 D7 -3.10814 0.00006 -0.00008 0.00170 0.00163 -3.10651 D8 0.07658 -0.00193 -0.00010 -0.01315 -0.01324 0.06334 D9 0.00919 -0.00015 0.00000 -0.00536 -0.00536 0.00383 D10 -3.08927 -0.00214 -0.00002 -0.02021 -0.02024 -3.10951 D11 3.12281 0.00028 0.00003 -0.01699 -0.01695 3.10585 D12 -1.03176 -0.00037 0.00003 -0.01763 -0.01760 -1.04937 D13 0.97900 0.00112 0.00005 -0.01015 -0.01009 0.96891 D14 1.01054 0.00036 0.00002 -0.01130 -0.01126 0.99928 D15 3.13915 -0.00029 0.00001 -0.01194 -0.01191 3.12724 D16 -1.13327 0.00120 0.00004 -0.00445 -0.00439 -1.13766 D17 -1.02427 -0.00099 0.00003 -0.02371 -0.02370 -1.04796 D18 1.10435 -0.00164 0.00003 -0.02435 -0.02435 1.08000 D19 3.11511 -0.00016 0.00005 -0.01686 -0.01683 3.09828 D20 -3.12031 0.00091 -0.00003 0.01106 0.01103 -3.10928 D21 0.02100 0.00097 -0.00003 0.01259 0.01256 0.03356 D22 1.06807 -0.00077 -0.00005 0.00556 0.00550 1.07357 D23 -2.07381 -0.00071 -0.00006 0.00708 0.00703 -2.06678 D24 -0.98533 0.00001 -0.00005 0.00576 0.00571 -0.97963 D25 2.15597 0.00007 -0.00006 0.00729 0.00723 2.16321 D26 3.14140 0.00013 -0.00001 0.00215 0.00214 -3.13965 D27 0.00158 0.00002 0.00000 0.00140 0.00139 0.00297 D28 0.00010 0.00007 0.00000 0.00055 0.00055 0.00065 D29 -3.13971 -0.00004 0.00000 -0.00020 -0.00020 -3.13991 Item Value Threshold Converged? Maximum Force 0.005926 0.000450 NO RMS Force 0.001999 0.000300 NO Maximum Displacement 0.083163 0.001800 NO RMS Displacement 0.024083 0.001200 NO Predicted change in Energy=-3.034052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314441 -0.117639 -1.953414 2 6 0 0.224830 -0.618120 -0.637008 3 6 0 -0.319854 0.234635 0.531199 4 6 0 0.156012 -0.261565 1.884259 5 6 0 -0.179956 0.252803 3.047324 6 6 0 0.405046 0.520227 -2.850281 7 1 0 -1.366558 -0.288073 -2.123099 8 1 0 -0.076525 -1.651957 -0.480508 9 1 0 1.312051 -0.583429 -0.628931 10 1 0 0.001346 1.260683 0.368620 11 1 0 -1.408521 0.236169 0.497255 12 1 0 0.825027 -1.107021 1.852032 13 1 0 0.190875 -0.140345 3.981301 14 1 0 -0.845065 1.095787 3.142248 15 1 0 -0.010108 0.896641 -3.771505 16 1 0 1.463635 0.682654 -2.727413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508051 0.000000 3 C 2.509468 1.545503 0.000000 4 C 3.869079 2.547283 1.517706 0.000000 5 C 5.016243 3.807448 2.520077 1.315359 0.000000 6 C 1.314879 2.495374 3.470080 4.805111 5.932579 7 H 1.079256 2.202252 2.900709 4.286938 5.332340 8 H 2.140137 1.088176 2.154528 2.753069 4.010538 9 H 2.148648 1.087804 2.162925 2.784986 4.054654 10 H 2.718701 2.142693 1.087371 2.153676 2.867778 11 H 2.707023 2.164301 1.089197 2.149252 2.830636 12 H 4.093737 2.606641 2.203495 1.078617 2.070709 13 H 5.956232 4.643080 3.507799 2.100832 1.079070 14 H 5.264953 4.285432 2.799108 2.104067 1.077963 15 H 2.104006 3.489237 4.364340 5.775527 6.851264 16 H 2.097879 2.756165 3.741672 4.885585 6.019448 6 7 8 9 10 6 C 0.000000 7 H 2.078635 0.000000 8 H 3.250557 2.494488 0.000000 9 H 2.641044 3.081351 1.758387 0.000000 10 H 3.327548 3.237046 3.034890 2.472611 0.000000 11 H 3.817816 2.672611 2.509035 3.056395 1.747541 12 H 4.993603 4.612525 2.559394 2.581960 2.912899 13 H 6.866785 6.301676 4.718497 4.765249 3.879467 14 H 6.148532 5.469086 4.611411 4.657757 2.904584 15 H 1.078283 2.441464 4.162983 3.716784 4.156116 16 H 1.078003 3.052458 3.587630 2.455519 3.472439 11 12 13 14 15 11 H 0.000000 12 H 2.937400 0.000000 13 H 3.852065 2.422890 0.000000 14 H 2.837677 3.050611 1.818023 0.000000 15 H 4.540276 6.027959 7.824432 6.966835 0.000000 16 H 4.341327 4.958031 6.877797 6.320893 1.818746 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.937772 -0.065499 0.437301 2 6 0 0.637157 0.650294 0.172238 3 6 0 -0.535055 -0.355763 0.123776 4 6 0 -1.875215 0.323197 -0.091672 5 6 0 -3.040391 -0.285312 -0.139123 6 6 0 2.883229 -0.233550 -0.460907 7 1 0 2.052573 -0.475164 1.429161 8 1 0 0.441580 1.371490 0.963284 9 1 0 0.682157 1.193064 -0.769406 10 1 0 -0.332641 -1.059921 -0.679696 11 1 0 -0.553426 -0.930222 1.048984 12 1 0 -1.831195 1.394024 -0.213357 13 1 0 -3.964644 0.248701 -0.297172 14 1 0 -3.146889 -1.351676 -0.022808 15 1 0 3.792217 -0.776600 -0.257114 16 1 0 2.815295 0.186100 -1.451548 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4079582 1.3428949 1.3195476 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 212.4292234522 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=4687201. SCF Done: E(RHF) = -231.688544511 A.U. after 11 cycles Convg = 0.4551D-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 0.000061005 -0.000714646 -0.000205756 2 6 -0.000525461 -0.003264362 0.001673939 3 6 -0.002628414 0.004946666 -0.000476046 4 6 0.001992048 -0.002561019 -0.000678511 5 6 -0.001210959 0.001670195 0.006003294 6 6 0.003154284 0.001556859 -0.007174611 7 1 0.001808340 0.001455059 0.000522150 8 1 0.000803236 0.000688768 -0.000942957 9 1 -0.002370999 0.000264265 -0.001101927 10 1 -0.000357813 -0.001156821 0.002001800 11 1 0.002308075 -0.000672116 0.000436537 12 1 -0.000554897 0.001109032 0.001497458 13 1 -0.000163146 -0.000075990 -0.004621553 14 1 0.000956684 -0.001365817 -0.002482872 15 1 -0.000736448 -0.002066631 0.003514376 16 1 -0.002535534 0.000186556 0.002034679 ------------------------------------------------------------------- Cartesian Forces: Max 0.007174611 RMS 0.002277284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004028511 RMS 0.001399890 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.64D-04 DEPred=-3.03D-04 R= 1.53D+00 SS= 1.41D+00 RLast= 1.16D-01 DXNew= 7.4678D-01 3.4828D-01 Trust test= 1.53D+00 RLast= 1.16D-01 DXMaxT set to 4.44D-01 ITU= 1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00463 0.00795 0.01692 0.01777 Eigenvalues --- 0.02922 0.02922 0.02986 0.03246 0.04227 Eigenvalues --- 0.04552 0.05598 0.05968 0.09239 0.09737 Eigenvalues --- 0.12701 0.12953 0.14104 0.15991 0.16000 Eigenvalues --- 0.16014 0.16143 0.16485 0.21263 0.21607 Eigenvalues --- 0.22735 0.26934 0.30680 0.31431 0.32283 Eigenvalues --- 0.32347 0.32377 0.32658 0.33589 0.33627 Eigenvalues --- 0.33681 0.33682 0.33755 0.35625 0.50635 Eigenvalues --- 0.57979 0.59594 RFO step: Lambda=-2.55823823D-04 EMin= 1.60578593D-03 Quartic linear search produced a step of 1.18032. Iteration 1 RMS(Cart)= 0.03146423 RMS(Int)= 0.00044996 Iteration 2 RMS(Cart)= 0.00065645 RMS(Int)= 0.00002739 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00002739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84980 0.00065 -0.01315 0.00789 -0.00525 2.84455 R2 2.48476 0.00089 0.00051 0.00070 0.00122 2.48598 R3 2.03950 -0.00207 -0.00080 -0.00196 -0.00277 2.03673 R4 2.92058 0.00219 -0.00059 0.00221 0.00162 2.92220 R5 2.05635 -0.00101 0.00144 -0.00391 -0.00247 2.05388 R6 2.05565 -0.00237 -0.00250 -0.00298 -0.00548 2.05017 R7 2.86805 0.00047 -0.00041 0.00270 0.00230 2.87034 R8 2.05483 -0.00150 -0.00290 -0.00140 -0.00430 2.05053 R9 2.05828 -0.00232 -0.00221 -0.00336 -0.00558 2.05271 R10 2.48567 -0.00078 0.00008 0.00111 0.00119 2.48686 R11 2.03829 -0.00126 -0.00175 -0.00104 -0.00279 2.03550 R12 2.03915 -0.00403 -0.00618 -0.00412 -0.01031 2.02884 R13 2.03705 -0.00188 -0.00272 -0.00165 -0.00437 2.03269 R14 2.03766 -0.00344 -0.00539 -0.00333 -0.00872 2.02894 R15 2.03713 -0.00223 -0.00488 -0.00063 -0.00551 2.03162 A1 2.16607 0.00217 0.00705 0.00474 0.01178 2.17785 A2 2.01910 -0.00074 -0.00746 0.00034 -0.00713 2.01197 A3 2.09763 -0.00142 0.00023 -0.00498 -0.00476 2.09287 A4 1.92909 0.00224 -0.01084 0.01001 -0.00082 1.92826 A5 1.91964 -0.00087 -0.00231 -0.00054 -0.00284 1.91680 A6 1.93189 -0.00156 -0.00596 0.00023 -0.00570 1.92620 A7 1.89431 0.00002 0.00436 0.00029 0.00460 1.89892 A8 1.90608 -0.00004 0.00973 -0.00544 0.00424 1.91032 A9 1.88180 0.00020 0.00581 -0.00497 0.00076 1.88257 A10 1.96381 -0.00012 -0.00268 0.00033 -0.00237 1.96145 A11 1.87919 0.00166 0.00876 0.00361 0.01237 1.89156 A12 1.90655 -0.00035 -0.00101 -0.00262 -0.00367 1.90288 A13 1.92749 -0.00119 -0.00406 -0.00265 -0.00671 1.92079 A14 1.91945 -0.00011 -0.00434 -0.00068 -0.00506 1.91439 A15 1.86425 0.00016 0.00399 0.00218 0.00613 1.87038 A16 2.18997 -0.00257 -0.00677 -0.00597 -0.01275 2.17722 A17 2.00877 0.00278 0.00972 0.00423 0.01395 2.02272 A18 2.08445 -0.00021 -0.00295 0.00174 -0.00121 2.08323 A19 2.13539 -0.00151 -0.00553 -0.00433 -0.00986 2.12553 A20 2.14273 -0.00162 -0.00723 -0.00351 -0.01075 2.13199 A21 2.00506 0.00313 0.01277 0.00784 0.02061 2.02567 A22 2.14291 -0.00192 -0.00808 -0.00592 -0.01410 2.12882 A23 2.13257 -0.00083 -0.00369 -0.00187 -0.00564 2.12692 A24 2.00739 0.00278 0.01225 0.00788 0.02004 2.02743 D1 1.89107 0.00003 0.04276 -0.00288 0.03990 1.93097 D2 -2.30071 0.00091 0.03978 0.00348 0.04327 -2.25744 D3 -0.22305 -0.00038 0.04177 -0.00286 0.03890 -0.18415 D4 -1.22054 0.00003 0.05060 -0.00680 0.04380 -1.17675 D5 0.87086 0.00091 0.04761 -0.00044 0.04717 0.91803 D6 2.94853 -0.00037 0.04960 -0.00679 0.04279 2.99132 D7 -3.10651 -0.00009 0.00193 -0.00465 -0.00272 -3.10922 D8 0.06334 -0.00134 -0.01563 -0.00862 -0.02424 0.03910 D9 0.00383 -0.00008 -0.00633 -0.00047 -0.00680 -0.00298 D10 -3.10951 -0.00133 -0.02388 -0.00444 -0.02833 -3.13784 D11 3.10585 0.00027 -0.02001 0.00545 -0.01454 3.09131 D12 -1.04937 -0.00017 -0.02078 0.00481 -0.01597 -1.06534 D13 0.96891 0.00073 -0.01190 0.00797 -0.00392 0.96499 D14 0.99928 -0.00004 -0.01329 -0.00020 -0.01346 0.98582 D15 3.12724 -0.00047 -0.01406 -0.00084 -0.01488 3.11236 D16 -1.13766 0.00043 -0.00519 0.00232 -0.00284 -1.14050 D17 -1.04796 -0.00027 -0.02797 0.00861 -0.01939 -1.06735 D18 1.08000 -0.00070 -0.02874 0.00797 -0.02081 1.05919 D19 3.09828 0.00020 -0.01987 0.01113 -0.00877 3.08951 D20 -3.10928 0.00068 0.01302 0.01649 0.02949 -3.07978 D21 0.03356 0.00071 0.01482 0.01672 0.03153 0.06509 D22 1.07357 -0.00052 0.00650 0.01351 0.02001 1.09358 D23 -2.06678 -0.00049 0.00829 0.01375 0.02205 -2.04473 D24 -0.97963 0.00008 0.00674 0.01286 0.01960 -0.96003 D25 2.16321 0.00011 0.00854 0.01310 0.02164 2.18485 D26 -3.13965 0.00006 0.00252 -0.00021 0.00230 -3.13735 D27 0.00297 0.00000 0.00164 -0.00006 0.00157 0.00455 D28 0.00065 0.00003 0.00065 -0.00045 0.00020 0.00086 D29 -3.13991 -0.00003 -0.00023 -0.00030 -0.00053 -3.14043 Item Value Threshold Converged? Maximum Force 0.004029 0.000450 NO RMS Force 0.001400 0.000300 NO Maximum Displacement 0.091226 0.001800 NO RMS Displacement 0.031501 0.001200 NO Predicted change in Energy=-3.258839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309386 -0.103915 -1.945105 2 6 0 0.235969 -0.604619 -0.634483 3 6 0 -0.303802 0.247953 0.537266 4 6 0 0.164514 -0.263686 1.888571 5 6 0 -0.202566 0.237607 3.048652 6 6 0 0.402366 0.498651 -2.872965 7 1 0 -1.369453 -0.239798 -2.084491 8 1 0 -0.062485 -1.638512 -0.481938 9 1 0 1.320258 -0.568334 -0.638222 10 1 0 0.023049 1.272650 0.393750 11 1 0 -1.389507 0.249993 0.502993 12 1 0 0.848178 -1.095731 1.865339 13 1 0 0.161698 -0.159770 3.977121 14 1 0 -0.883348 1.066975 3.124242 15 1 0 -0.039569 0.864204 -3.780616 16 1 0 1.461877 0.647783 -2.768033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505273 0.000000 3 C 2.507191 1.546360 0.000000 4 C 3.866159 2.546988 1.518921 0.000000 5 C 5.006561 3.803570 2.513447 1.315990 0.000000 6 C 1.315523 2.501138 3.491589 4.828038 5.958156 7 H 1.077792 2.193855 2.871780 4.258973 5.285707 8 H 2.134668 1.086867 2.157721 2.749726 4.000564 9 H 2.139946 1.084902 2.164640 2.795217 4.069591 10 H 2.734170 2.150985 1.085096 2.148217 2.858448 11 H 2.699092 2.160182 1.086247 2.144452 2.808800 12 H 4.104039 2.620134 2.212764 1.077142 2.069319 13 H 5.941195 4.633606 3.495072 2.091135 1.073616 14 H 5.234376 4.263228 2.774728 2.096558 1.075653 15 H 2.092643 3.483032 4.369633 5.783898 6.859890 16 H 2.092757 2.761049 3.768619 4.919135 6.064029 6 7 8 9 10 6 C 0.000000 7 H 2.075172 0.000000 8 H 3.240457 2.496546 0.000000 9 H 2.641034 3.071510 1.755472 0.000000 10 H 3.378517 3.219975 3.041219 2.477284 0.000000 11 H 3.830108 2.633510 2.509487 3.052024 1.747306 12 H 5.019196 4.609953 2.575583 2.601696 2.907859 13 H 6.885863 6.252517 4.703205 4.776041 3.861554 14 H 6.159751 5.392110 4.582359 4.656849 2.884345 15 H 1.073670 2.421621 4.140699 3.711595 4.194768 16 H 1.075088 3.044907 3.574501 2.456643 3.529526 11 12 13 14 15 11 H 0.000000 12 H 2.945198 0.000000 13 H 3.826709 2.409751 0.000000 14 H 2.791881 3.043077 1.823301 0.000000 15 H 4.533089 6.042040 7.827612 6.959177 0.000000 16 H 4.357550 4.988447 6.916626 6.355683 1.823870 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.928727 -0.109724 0.424900 2 6 0 0.635293 0.629256 0.208607 3 6 0 -0.540593 -0.365999 0.074493 4 6 0 -1.878822 0.336670 -0.075583 5 6 0 -3.043100 -0.273292 -0.140634 6 6 0 2.906230 -0.184188 -0.452336 7 1 0 2.010800 -0.627971 1.366346 8 1 0 0.442009 1.288319 1.050959 9 1 0 0.694851 1.240757 -0.685558 10 1 0 -0.355115 -1.000773 -0.785794 11 1 0 -0.561314 -1.009622 0.949280 12 1 0 -1.841817 1.411626 -0.133340 13 1 0 -3.961579 0.271586 -0.250890 14 1 0 -3.132301 -1.343874 -0.086531 15 1 0 3.799194 -0.749096 -0.261913 16 1 0 2.858860 0.322707 -1.399240 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7729000 1.3388776 1.3145086 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 212.5079351196 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=4687201. SCF Done: E(RHF) = -231.688921842 A.U. after 11 cycles Convg = 0.4227D-08 -V/T = 2.0017 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 -0.000892744 0.000056197 -0.001393055 2 6 -0.000325314 -0.000563457 0.000989750 3 6 -0.000273604 0.000206160 0.000784123 4 6 0.000272864 -0.000119270 0.000366671 5 6 -0.000319312 0.000071339 0.000635388 6 6 0.000589512 -0.000016905 -0.001383501 7 1 0.000660765 0.000431283 -0.000360833 8 1 0.000255481 0.000082249 -0.000135349 9 1 -0.000209976 0.000089716 -0.000196650 10 1 0.000101968 -0.000165778 0.000314008 11 1 0.000372453 -0.000008283 0.000304495 12 1 -0.000069046 0.000455200 0.000281837 13 1 0.000103262 -0.000103632 -0.000272534 14 1 0.000181084 -0.000265925 -0.000457111 15 1 -0.000105807 -0.000272723 0.000195190 16 1 -0.000341587 0.000123828 0.000327571 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393055 RMS 0.000461794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002688587 RMS 0.000580734 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 Update second derivatives using D2CorX and points 7 8 9 DE= -3.77D-04 DEPred=-3.26D-04 R= 1.16D+00 SS= 1.41D+00 RLast= 1.43D-01 DXNew= 7.4678D-01 4.2806D-01 Trust test= 1.16D+00 RLast= 1.43D-01 DXMaxT set to 4.44D-01 ITU= 1 1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00470 0.00757 0.01684 0.01791 Eigenvalues --- 0.02920 0.02922 0.02971 0.03221 0.04270 Eigenvalues --- 0.04550 0.05557 0.06025 0.09229 0.09496 Eigenvalues --- 0.12678 0.12955 0.14017 0.15992 0.16000 Eigenvalues --- 0.16022 0.16168 0.16460 0.21327 0.21853 Eigenvalues --- 0.22783 0.26908 0.30715 0.31313 0.32279 Eigenvalues --- 0.32360 0.32378 0.32660 0.33572 0.33647 Eigenvalues --- 0.33682 0.33683 0.33748 0.36297 0.51258 Eigenvalues --- 0.58482 0.58904 RFO step: Lambda=-1.00178359D-04 EMin= 1.49917777D-03 Quartic linear search produced a step of 0.20758. Iteration 1 RMS(Cart)= 0.03832396 RMS(Int)= 0.00061013 Iteration 2 RMS(Cart)= 0.00089240 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84455 0.00242 -0.00109 0.00218 0.00109 2.84564 R2 2.48598 0.00061 0.00025 0.00060 0.00085 2.48683 R3 2.03673 -0.00066 -0.00057 -0.00019 -0.00076 2.03597 R4 2.92220 0.00139 0.00034 0.00177 0.00211 2.92430 R5 2.05388 -0.00017 -0.00051 0.00075 0.00024 2.05412 R6 2.05017 -0.00021 -0.00114 0.00086 -0.00027 2.04989 R7 2.87034 0.00053 0.00048 0.00052 0.00099 2.87134 R8 2.05053 -0.00017 -0.00089 0.00051 -0.00038 2.05016 R9 2.05271 -0.00038 -0.00116 0.00033 -0.00083 2.05188 R10 2.48686 -0.00019 0.00025 -0.00009 0.00015 2.48701 R11 2.03550 -0.00040 -0.00058 -0.00024 -0.00082 2.03468 R12 2.02884 -0.00016 -0.00214 0.00128 -0.00086 2.02798 R13 2.03269 -0.00035 -0.00091 0.00001 -0.00090 2.03179 R14 2.02894 -0.00021 -0.00181 0.00092 -0.00089 2.02805 R15 2.03162 -0.00029 -0.00114 0.00014 -0.00101 2.03062 A1 2.17785 0.00022 0.00245 -0.00053 0.00190 2.17976 A2 2.01197 0.00046 -0.00148 0.00106 -0.00043 2.01154 A3 2.09287 -0.00067 -0.00099 -0.00024 -0.00124 2.09163 A4 1.92826 0.00269 -0.00017 0.00516 0.00499 1.93325 A5 1.91680 -0.00071 -0.00059 -0.00112 -0.00172 1.91508 A6 1.92620 -0.00107 -0.00118 -0.00342 -0.00461 1.92159 A7 1.89892 -0.00068 0.00096 -0.00009 0.00087 1.89979 A8 1.91032 -0.00060 0.00088 -0.00003 0.00085 1.91117 A9 1.88257 0.00031 0.00016 -0.00060 -0.00045 1.88211 A10 1.96145 0.00058 -0.00049 0.00010 -0.00040 1.96105 A11 1.89156 0.00012 0.00257 -0.00015 0.00241 1.89397 A12 1.90288 -0.00010 -0.00076 0.00192 0.00115 1.90403 A13 1.92079 -0.00045 -0.00139 -0.00114 -0.00253 1.91826 A14 1.91439 -0.00028 -0.00105 -0.00095 -0.00201 1.91238 A15 1.87038 0.00011 0.00127 0.00027 0.00153 1.87191 A16 2.17722 -0.00020 -0.00265 -0.00001 -0.00265 2.17457 A17 2.02272 0.00038 0.00290 -0.00002 0.00288 2.02560 A18 2.08323 -0.00019 -0.00025 0.00003 -0.00023 2.08301 A19 2.12553 -0.00006 -0.00205 0.00055 -0.00150 2.12403 A20 2.13199 -0.00041 -0.00223 -0.00073 -0.00296 2.12903 A21 2.02567 0.00047 0.00428 0.00019 0.00446 2.03013 A22 2.12882 -0.00016 -0.00293 0.00013 -0.00281 2.12600 A23 2.12692 -0.00017 -0.00117 -0.00001 -0.00119 2.12573 A24 2.02743 0.00033 0.00416 -0.00013 0.00402 2.03145 D1 1.93097 0.00020 0.00828 0.05741 0.06570 1.99666 D2 -2.25744 0.00060 0.00898 0.05985 0.06883 -2.18861 D3 -0.18415 -0.00011 0.00807 0.05631 0.06440 -0.11976 D4 -1.17675 -0.00001 0.00909 0.04742 0.05651 -1.12024 D5 0.91803 0.00039 0.00979 0.04985 0.05964 0.97767 D6 2.99132 -0.00032 0.00888 0.04632 0.05520 3.04652 D7 -3.10922 -0.00024 -0.00056 -0.00993 -0.01049 -3.11971 D8 0.03910 -0.00039 -0.00503 -0.00848 -0.01351 0.02559 D9 -0.00298 0.00000 -0.00141 0.00053 -0.00089 -0.00386 D10 -3.13784 -0.00015 -0.00588 0.00198 -0.00391 3.14144 D11 3.09131 0.00018 -0.00302 0.00610 0.00309 3.09440 D12 -1.06534 0.00007 -0.00331 0.00463 0.00131 -1.06402 D13 0.96499 0.00022 -0.00081 0.00591 0.00509 0.97009 D14 0.98582 -0.00017 -0.00279 0.00436 0.00156 0.98738 D15 3.11236 -0.00028 -0.00309 0.00288 -0.00021 3.11215 D16 -1.14050 -0.00013 -0.00059 0.00416 0.00357 -1.13693 D17 -1.06735 0.00019 -0.00402 0.00514 0.00112 -1.06623 D18 1.05919 0.00008 -0.00432 0.00367 -0.00065 1.05853 D19 3.08951 0.00023 -0.00182 0.00495 0.00313 3.09264 D20 -3.07978 0.00020 0.00612 0.02142 0.02754 -3.05225 D21 0.06509 0.00020 0.00655 0.02175 0.02829 0.09338 D22 1.09358 -0.00003 0.00415 0.02234 0.02650 1.12007 D23 -2.04473 -0.00002 0.00458 0.02267 0.02725 -2.01748 D24 -0.96003 0.00027 0.00407 0.02326 0.02733 -0.93270 D25 2.18485 0.00027 0.00449 0.02359 0.02808 2.21293 D26 -3.13735 0.00002 0.00048 0.00099 0.00146 -3.13589 D27 0.00455 0.00001 0.00033 0.00111 0.00144 0.00598 D28 0.00086 0.00002 0.00004 0.00065 0.00069 0.00155 D29 -3.14043 0.00001 -0.00011 0.00077 0.00066 -3.13977 Item Value Threshold Converged? Maximum Force 0.002689 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.135182 0.001800 NO RMS Displacement 0.038304 0.001200 NO Predicted change in Energy=-6.337144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310552 -0.079807 -1.942322 2 6 0 0.237687 -0.581749 -0.632716 3 6 0 -0.304522 0.259427 0.547583 4 6 0 0.174439 -0.257375 1.893775 5 6 0 -0.216229 0.216124 3.057914 6 6 0 0.408330 0.467803 -2.898938 7 1 0 -1.377490 -0.172662 -2.059761 8 1 0 -0.052348 -1.619158 -0.487056 9 1 0 1.321520 -0.537764 -0.640958 10 1 0 0.013308 1.287870 0.412356 11 1 0 -1.389957 0.251559 0.520218 12 1 0 0.885545 -1.065318 1.864461 13 1 0 0.156871 -0.181390 3.982279 14 1 0 -0.925295 1.020510 3.136619 15 1 0 -0.037601 0.827133 -3.806563 16 1 0 1.474084 0.576248 -2.814811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505849 0.000000 3 C 2.512916 1.547474 0.000000 4 C 3.870709 2.548014 1.519447 0.000000 5 C 5.009873 3.803076 2.512256 1.316071 0.000000 6 C 1.315972 2.503286 3.525633 4.852905 5.994789 7 H 1.077390 2.193765 2.852403 4.248070 5.262155 8 H 2.134027 1.086994 2.159433 2.752134 3.995238 9 H 2.137039 1.084757 2.166139 2.796299 4.076110 10 H 2.742250 2.153601 1.084895 2.146707 2.863617 11 H 2.709063 2.161685 1.085809 2.143130 2.796211 12 H 4.110167 2.624776 2.214808 1.076709 2.068896 13 H 5.943880 4.633034 3.493471 2.089960 1.073160 14 H 5.232996 4.257657 2.769063 2.094532 1.075177 15 H 2.091037 3.483394 4.399105 5.806460 6.893931 16 H 2.092026 2.762458 3.817003 4.955279 6.121744 6 7 8 9 10 6 C 0.000000 7 H 2.074504 0.000000 8 H 3.222547 2.514310 0.000000 9 H 2.635062 3.070986 1.755168 0.000000 10 H 3.434126 3.190428 3.043693 2.480691 0.000000 11 H 3.869267 2.614652 2.510653 3.053436 1.747778 12 H 5.026744 4.617106 2.591527 2.597212 2.899465 13 H 6.916345 6.233826 4.699564 4.780976 3.863119 14 H 6.205803 5.350747 4.567373 4.663312 2.893798 15 H 1.073199 2.417894 4.123553 3.705565 4.244308 16 H 1.074555 3.043426 3.545173 2.447434 3.613154 11 12 13 14 15 11 H 0.000000 12 H 2.952806 0.000000 13 H 3.816541 2.407789 0.000000 14 H 2.766361 3.041086 1.825045 0.000000 15 H 4.569594 6.049304 7.856272 7.002369 0.000000 16 H 4.408013 4.993666 6.964876 6.432255 1.825297 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.925740 -0.177037 0.399386 2 6 0 0.634726 0.586150 0.263715 3 6 0 -0.550880 -0.379252 0.024943 4 6 0 -1.882473 0.348533 -0.051916 5 6 0 -3.053268 -0.244177 -0.151788 6 6 0 2.932818 -0.108825 -0.444963 7 1 0 1.983961 -0.833993 1.251318 8 1 0 0.447486 1.154614 1.171098 9 1 0 0.701619 1.288307 -0.560421 10 1 0 -0.372807 -0.922106 -0.897336 11 1 0 -0.581392 -1.109657 0.827786 12 1 0 -1.836041 1.423886 -0.024315 13 1 0 -3.966349 0.316880 -0.208093 14 1 0 -3.148988 -1.314680 -0.181257 15 1 0 3.824347 -0.690893 -0.310320 16 1 0 2.908185 0.535294 -1.304715 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2410972 1.3290642 1.3046739 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 212.3225407410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=4687201. SCF Done: E(RHF) = -231.689010456 A.U. after 13 cycles Convg = 0.2023D-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 -0.000607353 0.000061043 -0.001360240 2 6 -0.000360555 0.000177931 0.000799276 3 6 0.000397235 -0.000684536 0.000598271 4 6 -0.000079778 0.000243550 0.000360313 5 6 -0.000085887 -0.000342387 -0.000121948 6 6 -0.000213864 -0.000249561 -0.000097854 7 1 0.000324613 0.000145369 -0.000450883 8 1 0.000060484 0.000156946 0.000048732 9 1 -0.000044758 -0.000061123 0.000162055 10 1 0.000185905 -0.000045384 -0.000049920 11 1 0.000143687 0.000108592 0.000072680 12 1 0.000166749 0.000310386 0.000009327 13 1 -0.000006385 0.000045761 0.000169639 14 1 0.000000588 -0.000038052 0.000043487 15 1 0.000098559 0.000032527 -0.000153371 16 1 0.000020760 0.000138937 -0.000029565 ------------------------------------------------------------------- Cartesian Forces: Max 0.001360240 RMS 0.000327329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002034674 RMS 0.000416213 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= -8.86D-05 DEPred=-6.34D-05 R= 1.40D+00 SS= 1.41D+00 RLast= 1.68D-01 DXNew= 7.4678D-01 5.0267D-01 Trust test= 1.40D+00 RLast= 1.68D-01 DXMaxT set to 5.03D-01 ITU= 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00158 0.00461 0.00543 0.01681 0.01777 Eigenvalues --- 0.02910 0.02922 0.02972 0.03187 0.04272 Eigenvalues --- 0.04530 0.05529 0.06003 0.09258 0.09687 Eigenvalues --- 0.12769 0.12944 0.15057 0.15998 0.16018 Eigenvalues --- 0.16021 0.16312 0.16510 0.21037 0.22075 Eigenvalues --- 0.22930 0.26113 0.30916 0.31647 0.32262 Eigenvalues --- 0.32380 0.32410 0.32651 0.33578 0.33661 Eigenvalues --- 0.33682 0.33685 0.33753 0.36173 0.44398 Eigenvalues --- 0.57671 0.58853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.54039991D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.77037 -0.77037 Iteration 1 RMS(Cart)= 0.04272091 RMS(Int)= 0.00081164 Iteration 2 RMS(Cart)= 0.00113754 RMS(Int)= 0.00001122 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00001121 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84564 0.00200 0.00084 0.00399 0.00483 2.85047 R2 2.48683 0.00012 0.00065 0.00005 0.00071 2.48753 R3 2.03597 -0.00028 -0.00059 -0.00119 -0.00177 2.03420 R4 2.92430 0.00035 0.00162 -0.00011 0.00151 2.92581 R5 2.05412 -0.00016 0.00018 -0.00070 -0.00051 2.05361 R6 2.04989 -0.00005 -0.00021 -0.00072 -0.00093 2.04897 R7 2.87134 0.00033 0.00077 0.00106 0.00183 2.87317 R8 2.05016 0.00002 -0.00029 -0.00063 -0.00092 2.04923 R9 2.05188 -0.00015 -0.00064 -0.00131 -0.00195 2.04993 R10 2.48701 -0.00001 0.00012 0.00001 0.00013 2.48714 R11 2.03468 -0.00012 -0.00063 -0.00074 -0.00137 2.03331 R12 2.02798 0.00013 -0.00066 -0.00145 -0.00211 2.02587 R13 2.03179 -0.00003 -0.00069 -0.00077 -0.00146 2.03033 R14 2.02805 0.00010 -0.00069 -0.00123 -0.00192 2.02614 R15 2.03062 0.00003 -0.00078 -0.00095 -0.00172 2.02889 A1 2.17976 -0.00005 0.00147 0.00015 0.00159 2.18135 A2 2.01154 0.00052 -0.00033 0.00278 0.00242 2.01396 A3 2.09163 -0.00048 -0.00095 -0.00287 -0.00385 2.08778 A4 1.93325 0.00203 0.00384 0.00860 0.01244 1.94569 A5 1.91508 -0.00053 -0.00132 -0.00280 -0.00416 1.91092 A6 1.92159 -0.00055 -0.00355 -0.00259 -0.00616 1.91543 A7 1.89979 -0.00060 0.00067 -0.00105 -0.00038 1.89940 A8 1.91117 -0.00067 0.00066 -0.00121 -0.00053 1.91064 A9 1.88211 0.00025 -0.00035 -0.00121 -0.00158 1.88053 A10 1.96105 0.00050 -0.00031 0.00018 -0.00013 1.96092 A11 1.89397 -0.00009 0.00186 0.00226 0.00411 1.89808 A12 1.90403 -0.00020 0.00089 -0.00106 -0.00017 1.90386 A13 1.91826 -0.00022 -0.00195 -0.00193 -0.00388 1.91438 A14 1.91238 -0.00011 -0.00155 -0.00060 -0.00215 1.91022 A15 1.87191 0.00009 0.00118 0.00124 0.00241 1.87432 A16 2.17457 0.00024 -0.00204 -0.00111 -0.00315 2.17142 A17 2.02560 -0.00011 0.00222 0.00177 0.00399 2.02959 A18 2.08301 -0.00013 -0.00017 -0.00067 -0.00085 2.08216 A19 2.12403 0.00013 -0.00116 -0.00077 -0.00193 2.12210 A20 2.12903 -0.00002 -0.00228 -0.00166 -0.00394 2.12508 A21 2.03013 -0.00011 0.00344 0.00243 0.00587 2.03600 A22 2.12600 0.00014 -0.00217 -0.00163 -0.00381 2.12219 A23 2.12573 0.00002 -0.00092 -0.00030 -0.00124 2.12449 A24 2.03145 -0.00016 0.00310 0.00195 0.00503 2.03648 D1 1.99666 0.00003 0.05061 -0.01084 0.03977 2.03643 D2 -2.18861 0.00024 0.05302 -0.00850 0.04451 -2.14410 D3 -0.11976 -0.00011 0.04961 -0.01327 0.03637 -0.08338 D4 -1.12024 -0.00008 0.04353 -0.01348 0.03004 -1.09021 D5 0.97767 0.00013 0.04594 -0.01114 0.03478 1.01245 D6 3.04652 -0.00022 0.04253 -0.01591 0.02664 3.07316 D7 -3.11971 -0.00011 -0.00808 -0.00230 -0.01037 -3.13008 D8 0.02559 -0.00016 -0.01041 -0.01103 -0.02143 0.00416 D9 -0.00386 0.00002 -0.00068 0.00053 -0.00016 -0.00403 D10 3.14144 -0.00003 -0.00301 -0.00821 -0.01123 3.13021 D11 3.09440 0.00008 0.00238 0.00731 0.00969 3.10409 D12 -1.06402 0.00006 0.00101 0.00655 0.00756 -1.05646 D13 0.97009 0.00002 0.00392 0.00870 0.01263 0.98271 D14 0.98738 -0.00015 0.00121 0.00611 0.00730 0.99469 D15 3.11215 -0.00017 -0.00016 0.00535 0.00517 3.11732 D16 -1.13693 -0.00022 0.00275 0.00749 0.01024 -1.12669 D17 -1.06623 0.00027 0.00086 0.00886 0.00973 -1.05650 D18 1.05853 0.00026 -0.00050 0.00810 0.00760 1.06613 D19 3.09264 0.00021 0.00241 0.01025 0.01267 3.10531 D20 -3.05225 0.00022 0.02121 0.04265 0.06387 -2.98838 D21 0.09338 0.00023 0.02180 0.04455 0.06635 0.15973 D22 1.12007 0.00015 0.02041 0.04101 0.06143 1.18150 D23 -2.01748 0.00016 0.02099 0.04291 0.06391 -1.95357 D24 -0.93270 0.00024 0.02105 0.04101 0.06206 -0.87064 D25 2.21293 0.00024 0.02163 0.04290 0.06454 2.27747 D26 -3.13589 0.00002 0.00113 0.00286 0.00398 -3.13190 D27 0.00598 0.00003 0.00111 0.00243 0.00353 0.00952 D28 0.00155 0.00002 0.00053 0.00091 0.00145 0.00299 D29 -3.13977 0.00002 0.00051 0.00048 0.00099 -3.13878 Item Value Threshold Converged? Maximum Force 0.002035 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.136344 0.001800 NO RMS Displacement 0.042774 0.001200 NO Predicted change in Energy=-6.814758D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314486 -0.061310 -1.945188 2 6 0 0.228423 -0.562485 -0.630135 3 6 0 -0.297844 0.279051 0.558143 4 6 0 0.195779 -0.241378 1.898722 5 6 0 -0.233301 0.187349 3.066758 6 6 0 0.414185 0.436248 -2.922040 7 1 0 -1.383924 -0.117155 -2.054411 8 1 0 -0.069314 -1.597621 -0.485879 9 1 0 1.312081 -0.529244 -0.644670 10 1 0 0.020934 1.307026 0.425533 11 1 0 -1.382518 0.271704 0.545060 12 1 0 0.950770 -1.007219 1.863856 13 1 0 0.153281 -0.206215 3.985961 14 1 0 -0.987403 0.948360 3.147612 15 1 0 -0.030853 0.786969 -3.832268 16 1 0 1.481981 0.517374 -2.844974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508406 0.000000 3 C 2.526418 1.548272 0.000000 4 C 3.881808 2.549371 1.520415 0.000000 5 C 5.018767 3.800323 2.511120 1.316140 0.000000 6 C 1.316346 2.506950 3.555751 4.873050 6.028837 7 H 1.076451 2.196939 2.856919 4.258891 5.257663 8 H 2.133059 1.086721 2.159654 2.756082 3.979225 9 H 2.134486 1.084266 2.166093 2.792461 4.083675 10 H 2.757747 2.156979 1.084406 2.144391 2.879996 11 H 2.730004 2.161501 1.084778 2.141653 2.772504 12 H 4.123643 2.634306 2.217750 1.075983 2.067847 13 H 5.951330 4.630434 3.491266 2.087968 1.072042 14 H 5.235347 4.246441 2.762031 2.091679 1.074405 15 H 2.088324 3.484524 4.427751 5.826930 6.927993 16 H 2.090881 2.764600 3.847827 4.973195 6.164388 6 7 8 9 10 6 C 0.000000 7 H 2.071770 0.000000 8 H 3.210183 2.525919 0.000000 9 H 2.631503 3.070119 1.753538 0.000000 10 H 3.481256 3.186227 3.045618 2.486822 0.000000 11 H 3.908452 2.628395 2.506335 3.052514 1.748101 12 H 5.027556 4.647131 2.628764 2.579090 2.879079 13 H 6.942716 6.233540 4.688594 4.784340 3.870925 14 H 6.250390 5.324809 4.530691 4.674648 2.924909 15 H 1.072185 2.410191 4.109266 3.700902 4.289757 16 H 1.073643 3.039906 3.527754 2.442461 3.668027 11 12 13 14 15 11 H 0.000000 12 H 2.969697 0.000000 13 H 3.798274 2.404356 0.000000 14 H 2.717951 3.037900 1.826755 0.000000 15 H 4.610152 6.052151 7.883212 7.046968 0.000000 16 H 4.445001 4.977916 6.996477 6.495743 1.826499 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.928377 -0.231505 0.372227 2 6 0 0.632443 0.538124 0.312928 3 6 0 -0.560861 -0.386542 -0.030823 4 6 0 -1.885445 0.359752 -0.044448 5 6 0 -3.063777 -0.218085 -0.143758 6 6 0 2.955760 -0.042385 -0.428699 7 1 0 1.977837 -0.994500 1.129946 8 1 0 0.445885 1.008614 1.274592 9 1 0 0.706713 1.323849 -0.430544 10 1 0 -0.384966 -0.836297 -1.001760 11 1 0 -0.606959 -1.190916 0.695539 12 1 0 -1.829109 1.431859 0.027328 13 1 0 -3.970333 0.353961 -0.157665 14 1 0 -3.166093 -1.285227 -0.215062 15 1 0 3.849087 -0.629293 -0.344526 16 1 0 2.938952 0.701795 -1.202406 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6722999 1.3195095 1.2947962 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 212.0978879580 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=4687201. SCF Done: E(RHF) = -231.689111890 A.U. after 11 cycles Convg = 0.7520D-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 -0.000225363 0.000139232 -0.000202350 2 6 -0.000092818 0.000674241 -0.000187459 3 6 0.000762637 -0.001664443 0.000245480 4 6 -0.000679523 0.000656814 0.000061815 5 6 0.000091880 -0.000693686 -0.001463296 6 6 -0.000936286 0.000036979 0.001901817 7 1 -0.000429072 -0.000341088 -0.000226222 8 1 -0.000090383 -0.000028751 0.000296603 9 1 0.000444316 -0.000138682 0.000419215 10 1 0.000409288 0.000253861 -0.000642131 11 1 -0.000484739 0.000514013 0.000003051 12 1 0.000647317 0.000109113 -0.000438098 13 1 -0.000027394 0.000053744 0.001083339 14 1 -0.000371297 0.000274469 0.000710230 15 1 0.000260049 0.000379508 -0.000946143 16 1 0.000721389 -0.000225324 -0.000615852 ------------------------------------------------------------------- Cartesian Forces: Max 0.001901817 RMS 0.000622561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000899282 RMS 0.000377601 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= -1.01D-04 DEPred=-6.81D-05 R= 1.49D+00 SS= 1.41D+00 RLast= 1.85D-01 DXNew= 8.4538D-01 5.5356D-01 Trust test= 1.49D+00 RLast= 1.85D-01 DXMaxT set to 5.54D-01 ITU= 1 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00070 0.00345 0.00478 0.01680 0.01786 Eigenvalues --- 0.02913 0.02922 0.02986 0.03468 0.04284 Eigenvalues --- 0.04491 0.05612 0.05919 0.09335 0.10088 Eigenvalues --- 0.12845 0.13049 0.15942 0.15990 0.16003 Eigenvalues --- 0.16029 0.16366 0.17330 0.21224 0.21964 Eigenvalues --- 0.22953 0.26859 0.31021 0.32109 0.32292 Eigenvalues --- 0.32383 0.32479 0.32770 0.33655 0.33665 Eigenvalues --- 0.33682 0.33688 0.33829 0.37895 0.54847 Eigenvalues --- 0.57839 0.64716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.29647975D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24811 0.65883 -0.90694 Iteration 1 RMS(Cart)= 0.08215487 RMS(Int)= 0.00298186 Iteration 2 RMS(Cart)= 0.00419625 RMS(Int)= 0.00003278 Iteration 3 RMS(Cart)= 0.00000700 RMS(Int)= 0.00003224 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003224 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85047 0.00029 0.00219 0.00478 0.00697 2.85744 R2 2.48753 -0.00015 0.00095 0.00024 0.00118 2.48871 R3 2.03420 0.00047 -0.00113 -0.00111 -0.00224 2.03196 R4 2.92581 -0.00073 0.00228 -0.00016 0.00212 2.92793 R5 2.05361 0.00009 0.00009 -0.00053 -0.00044 2.05317 R6 2.04897 0.00043 -0.00048 -0.00054 -0.00102 2.04795 R7 2.87317 -0.00029 0.00136 0.00046 0.00182 2.87498 R8 2.04923 0.00044 -0.00057 -0.00009 -0.00066 2.04857 R9 2.04993 0.00048 -0.00123 -0.00106 -0.00230 2.04763 R10 2.48714 0.00027 0.00017 -0.00004 0.00013 2.48727 R11 2.03331 0.00039 -0.00108 -0.00045 -0.00154 2.03178 R12 2.02587 0.00090 -0.00131 -0.00083 -0.00214 2.02373 R13 2.03033 0.00051 -0.00118 -0.00046 -0.00164 2.02869 R14 2.02614 0.00082 -0.00128 -0.00065 -0.00193 2.02420 R15 2.02889 0.00066 -0.00134 -0.00046 -0.00180 2.02709 A1 2.18135 -0.00056 0.00212 -0.00068 0.00136 2.18271 A2 2.01396 0.00032 0.00021 0.00344 0.00357 2.01753 A3 2.08778 0.00024 -0.00208 -0.00268 -0.00484 2.08294 A4 1.94569 -0.00023 0.00761 0.00979 0.01740 1.96309 A5 1.91092 0.00019 -0.00259 -0.00241 -0.00510 1.90582 A6 1.91543 0.00039 -0.00571 -0.00287 -0.00864 1.90679 A7 1.89940 -0.00013 0.00069 -0.00133 -0.00063 1.89877 A8 1.91064 -0.00018 0.00064 -0.00179 -0.00109 1.90955 A9 1.88053 -0.00004 -0.00080 -0.00176 -0.00264 1.87789 A10 1.96092 0.00004 -0.00039 -0.00001 -0.00040 1.96053 A11 1.89808 -0.00038 0.00321 0.00180 0.00500 1.90309 A12 1.90386 0.00005 0.00100 -0.00027 0.00072 1.90458 A13 1.91438 0.00026 -0.00325 -0.00199 -0.00524 1.90914 A14 1.91022 0.00007 -0.00236 -0.00039 -0.00275 1.90747 A15 1.87432 -0.00004 0.00199 0.00091 0.00286 1.87718 A16 2.17142 0.00071 -0.00319 -0.00035 -0.00354 2.16787 A17 2.02959 -0.00079 0.00360 0.00073 0.00433 2.03392 A18 2.08216 0.00008 -0.00042 -0.00040 -0.00081 2.08134 A19 2.12210 0.00036 -0.00184 -0.00027 -0.00211 2.11999 A20 2.12508 0.00050 -0.00366 -0.00084 -0.00451 2.12058 A21 2.03600 -0.00087 0.00550 0.00111 0.00661 2.04261 A22 2.12219 0.00055 -0.00350 -0.00061 -0.00413 2.11806 A23 2.12449 0.00023 -0.00139 0.00003 -0.00138 2.12312 A24 2.03648 -0.00078 0.00489 0.00056 0.00543 2.04191 D1 2.03643 -0.00001 0.06945 0.01233 0.08178 2.11821 D2 -2.14410 -0.00020 0.07347 0.01535 0.08879 -2.05530 D3 -0.08338 0.00010 0.06743 0.01006 0.07759 -0.00580 D4 -1.09021 -0.00005 0.05870 0.00584 0.06449 -1.02572 D5 1.01245 -0.00023 0.06272 0.00886 0.07150 1.08396 D6 3.07316 0.00007 0.05668 0.00357 0.06030 3.13346 D7 -3.13008 -0.00007 -0.01208 -0.00712 -0.01917 3.13394 D8 0.00416 0.00043 -0.01757 -0.00964 -0.02717 -0.02300 D9 -0.00403 -0.00003 -0.00085 -0.00033 -0.00121 -0.00524 D10 3.13021 0.00047 -0.00633 -0.00284 -0.00921 3.12101 D11 3.10409 -0.00004 0.00521 0.01045 0.01566 3.11975 D12 -1.05646 0.00005 0.00307 0.00918 0.01225 -1.04422 D13 0.98271 -0.00019 0.00775 0.01114 0.01890 1.00161 D14 0.99469 -0.00005 0.00323 0.00814 0.01135 1.00604 D15 3.11732 0.00004 0.00109 0.00688 0.00794 3.12526 D16 -1.12669 -0.00019 0.00578 0.00883 0.01459 -1.11210 D17 -1.05650 0.00017 0.00343 0.01205 0.01550 -1.04100 D18 1.06613 0.00027 0.00129 0.01078 0.01209 1.07822 D19 3.10531 0.00003 0.00598 0.01274 0.01874 3.12405 D20 -2.98838 0.00021 0.04082 0.07888 0.11970 -2.86868 D21 0.15973 0.00021 0.04212 0.08136 0.12348 0.28321 D22 1.18150 0.00048 0.03927 0.07798 0.11725 1.29876 D23 -1.95357 0.00049 0.04057 0.08045 0.12103 -1.83254 D24 -0.87064 0.00034 0.04018 0.07827 0.11844 -0.75220 D25 2.27747 0.00034 0.04148 0.08074 0.12222 2.39969 D26 -3.13190 0.00002 0.00232 0.00403 0.00634 -3.12556 D27 0.00952 0.00006 0.00218 0.00433 0.00651 0.01602 D28 0.00299 0.00001 0.00099 0.00149 0.00248 0.00548 D29 -3.13878 0.00006 0.00085 0.00180 0.00265 -3.13613 Item Value Threshold Converged? Maximum Force 0.000899 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.277890 0.001800 NO RMS Displacement 0.082366 0.001200 NO Predicted change in Energy=-1.069973D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.319696 -0.023812 -1.946329 2 6 0 0.216471 -0.524705 -0.624186 3 6 0 -0.284881 0.317639 0.575699 4 6 0 0.231997 -0.207506 1.906731 5 6 0 -0.265176 0.128493 3.078195 6 6 0 0.419934 0.375161 -2.960321 7 1 0 -1.391044 -0.005513 -2.036213 8 1 0 -0.092775 -1.556375 -0.481076 9 1 0 1.299795 -0.507789 -0.648452 10 1 0 0.035830 1.344911 0.445171 11 1 0 -1.368387 0.312225 0.585171 12 1 0 1.063043 -0.888358 1.864408 13 1 0 0.142809 -0.257311 3.990090 14 1 0 -1.097491 0.801307 3.162214 15 1 0 -0.023686 0.713186 -3.874832 16 1 0 1.491051 0.389898 -2.904188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512094 0.000000 3 C 2.545275 1.549394 0.000000 4 C 3.896688 2.550765 1.521376 0.000000 5 C 5.027127 3.790288 2.509711 1.316208 0.000000 6 C 1.316970 2.511709 3.606038 4.905407 6.082261 7 H 1.075268 2.201700 2.854840 4.268708 5.238579 8 H 2.132418 1.086488 2.160001 2.761621 3.941689 9 H 2.131072 1.083727 2.165888 2.785556 4.091685 10 H 2.778322 2.161393 1.084057 2.141176 2.916006 11 H 2.760646 2.162123 1.083562 2.139596 2.732398 12 H 4.145012 2.653683 2.220833 1.075169 2.066744 13 H 5.958985 4.622604 3.488775 2.085861 1.070910 14 H 5.232877 4.221568 2.753967 2.088416 1.073539 15 H 2.085644 3.486653 4.475702 5.859993 6.981746 16 H 2.089845 2.767573 3.907527 5.008697 6.240318 6 7 8 9 10 6 C 0.000000 7 H 2.068460 0.000000 8 H 3.184393 2.551298 0.000000 9 H 2.626498 3.069002 1.751228 0.000000 10 H 3.561647 3.164946 3.048267 2.495218 0.000000 11 H 3.971469 2.640668 2.501147 3.051794 1.748675 12 H 5.028726 4.692207 2.698789 2.552518 2.838466 13 H 6.984628 6.223539 4.662016 4.787215 3.891659 14 H 6.322153 5.268850 4.454401 4.688485 2.993701 15 H 1.071163 2.401398 4.083290 3.694849 4.366354 16 H 1.072688 3.035819 3.488259 2.435316 3.774642 11 12 13 14 15 11 H 0.000000 12 H 2.998283 0.000000 13 H 3.768495 2.400744 0.000000 14 H 2.636994 3.034333 1.828769 0.000000 15 H 4.675534 6.056798 7.926322 7.119048 0.000000 16 H 4.511989 4.955465 7.054622 6.608407 1.827866 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929422 -0.306109 0.316459 2 6 0 0.627380 0.461509 0.359807 3 6 0 -0.576950 -0.387392 -0.119334 4 6 0 -1.889583 0.378209 -0.045605 5 6 0 -3.078334 -0.183485 -0.107039 6 6 0 2.993668 0.047837 -0.373842 7 1 0 1.958824 -1.204624 0.906381 8 1 0 0.440467 0.790638 1.378234 9 1 0 0.713492 1.346413 -0.259865 10 1 0 -0.402058 -0.704167 -1.141218 11 1 0 -0.648011 -1.279396 0.491719 12 1 0 -1.817709 1.446358 0.053798 13 1 0 -3.975236 0.400180 -0.065198 14 1 0 -3.192102 -1.246808 -0.201303 15 1 0 3.889931 -0.538497 -0.356084 16 1 0 2.998788 0.926491 -0.989147 --------------------------------------------------------------------- Rotational constants (GHZ): 17.4382910 1.3067438 1.2786889 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 211.7702826029 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=4687201. SCF Done: E(RHF) = -231.689244425 A.U. after 13 cycles Convg = 0.2945D-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 0.000338555 -0.000015006 0.001126401 2 6 0.000362410 0.001253305 -0.001416747 3 6 0.001325048 -0.002690254 -0.000144330 4 6 -0.001642297 0.001019209 -0.000514325 5 6 0.000334206 -0.001038321 -0.002898123 6 6 -0.001657033 0.000382161 0.004222579 7 1 -0.001448668 -0.000761977 0.000159454 8 1 -0.000369315 -0.000168751 0.000557491 9 1 0.001035094 -0.000312354 0.000725451 10 1 0.000709314 0.000552390 -0.001355796 11 1 -0.001193135 0.001021189 -0.000050260 12 1 0.001337887 0.000134785 -0.000973843 13 1 -0.000116785 0.000016333 0.002035969 14 1 -0.000842740 0.000481860 0.001461106 15 1 0.000442073 0.000769485 -0.001729178 16 1 0.001385386 -0.000644054 -0.001205848 ------------------------------------------------------------------- Cartesian Forces: Max 0.004222579 RMS 0.001258039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003167581 RMS 0.000961229 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 10 11 12 DE= -1.33D-04 DEPred=-1.07D-04 R= 1.24D+00 SS= 1.41D+00 RLast= 3.53D-01 DXNew= 9.3098D-01 1.0580D+00 Trust test= 1.24D+00 RLast= 3.53D-01 DXMaxT set to 9.31D-01 ITU= 1 1 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00034 0.00288 0.00480 0.01678 0.01802 Eigenvalues --- 0.02917 0.02922 0.03012 0.03476 0.04254 Eigenvalues --- 0.04440 0.05626 0.05889 0.09397 0.10242 Eigenvalues --- 0.12934 0.13074 0.15884 0.15998 0.16007 Eigenvalues --- 0.16030 0.16318 0.17183 0.21308 0.22042 Eigenvalues --- 0.22905 0.27442 0.31042 0.32082 0.32291 Eigenvalues --- 0.32385 0.32458 0.32803 0.33652 0.33664 Eigenvalues --- 0.33682 0.33689 0.33826 0.37328 0.56982 Eigenvalues --- 0.58134 1.21772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-6.92242445D-05. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.689111890105 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.75981 0.00000 0.00261 0.23758 RFO step: Lambda=-2.96783585D-04 EMin= 3.35457060D-04 Iteration 1 RMS(Cart)= 0.09252808 RMS(Int)= 0.00408506 Iteration 2 RMS(Cart)= 0.00574210 RMS(Int)= 0.00001439 Iteration 3 RMS(Cart)= 0.00001418 RMS(Int)= 0.00000576 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000576 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85744 -0.00201 -0.00309 0.01069 0.00760 2.86505 R2 2.48871 -0.00074 -0.00065 0.00164 0.00098 2.48969 R3 2.03196 0.00142 0.00114 -0.00316 -0.00201 2.02995 R4 2.92793 -0.00213 -0.00137 0.00333 0.00196 2.92989 R5 2.05317 0.00034 0.00017 -0.00087 -0.00069 2.05247 R6 2.04795 0.00101 0.00053 -0.00126 -0.00073 2.04722 R7 2.87498 -0.00131 -0.00111 0.00113 0.00002 2.87501 R8 2.04857 0.00090 0.00047 -0.00074 -0.00027 2.04830 R9 2.04763 0.00119 0.00122 -0.00327 -0.00206 2.04558 R10 2.48727 0.00063 -0.00010 0.00024 0.00014 2.48742 R11 2.03178 0.00099 0.00089 -0.00212 -0.00123 2.03055 R12 2.02373 0.00168 0.00123 -0.00292 -0.00170 2.02203 R13 2.02869 0.00107 0.00096 -0.00246 -0.00150 2.02719 R14 2.02420 0.00154 0.00114 -0.00273 -0.00159 2.02261 R15 2.02709 0.00131 0.00109 -0.00245 -0.00137 2.02572 A1 2.18271 -0.00114 -0.00116 0.00108 -0.00007 2.18264 A2 2.01753 0.00002 -0.00134 0.00595 0.00463 2.02216 A3 2.08294 0.00112 0.00238 -0.00708 -0.00468 2.07826 A4 1.96309 -0.00317 -0.00835 0.02548 0.01712 1.98021 A5 1.90582 0.00106 0.00263 -0.00749 -0.00484 1.90098 A6 1.90679 0.00164 0.00465 -0.01207 -0.00742 1.89937 A7 1.89877 0.00052 0.00004 -0.00145 -0.00142 1.89735 A8 1.90955 0.00044 0.00019 -0.00133 -0.00116 1.90839 A9 1.87789 -0.00038 0.00112 -0.00433 -0.00320 1.87469 A10 1.96053 -0.00059 0.00022 -0.00080 -0.00058 1.95995 A11 1.90309 -0.00070 -0.00276 0.00717 0.00440 1.90749 A12 1.90458 0.00032 -0.00040 0.00185 0.00145 1.90602 A13 1.90914 0.00085 0.00279 -0.00791 -0.00512 1.90402 A14 1.90747 0.00031 0.00166 -0.00412 -0.00246 1.90501 A15 1.87718 -0.00018 -0.00163 0.00408 0.00246 1.87964 A16 2.16787 0.00128 0.00224 -0.00448 -0.00224 2.16563 A17 2.03392 -0.00165 -0.00268 0.00532 0.00264 2.03656 A18 2.08134 0.00036 0.00045 -0.00090 -0.00045 2.08089 A19 2.11999 0.00061 0.00133 -0.00284 -0.00152 2.11848 A20 2.12058 0.00110 0.00273 -0.00640 -0.00367 2.11691 A21 2.04261 -0.00171 -0.00406 0.00924 0.00518 2.04780 A22 2.11806 0.00095 0.00258 -0.00583 -0.00325 2.11481 A23 2.12312 0.00051 0.00091 -0.00182 -0.00091 2.12221 A24 2.04191 -0.00145 -0.00347 0.00747 0.00401 2.04593 D1 2.11821 -0.00016 -0.04480 0.09985 0.05505 2.17326 D2 -2.05530 -0.00084 -0.04837 0.10948 0.06112 -1.99418 D3 -0.00580 0.00024 -0.04267 0.09304 0.05035 0.04455 D4 -1.02572 0.00000 -0.03613 0.07674 0.04061 -0.98510 D5 1.08396 -0.00069 -0.03970 0.08637 0.04669 1.13064 D6 3.13346 0.00040 -0.03400 0.06993 0.03592 -3.11381 D7 3.13394 0.00016 0.00959 -0.02425 -0.01466 3.11927 D8 -0.02300 0.00101 0.01488 -0.03835 -0.02347 -0.04647 D9 -0.00524 0.00000 0.00054 -0.00036 0.00018 -0.00505 D10 3.12101 0.00085 0.00584 -0.01446 -0.00862 3.11239 D11 3.11975 -0.00023 -0.00682 0.02274 0.01592 3.13567 D12 -1.04422 -0.00002 -0.00507 0.01718 0.01211 -1.03211 D13 1.00161 -0.00046 -0.00878 0.02720 0.01841 1.02002 D14 1.00604 0.00012 -0.00485 0.01670 0.01185 1.01789 D15 3.12526 0.00033 -0.00310 0.01114 0.00804 3.13330 D16 -1.11210 -0.00010 -0.00681 0.02115 0.01435 -1.09775 D17 -1.04100 0.00004 -0.00633 0.02348 0.01715 -1.02384 D18 1.07822 0.00025 -0.00457 0.01792 0.01334 1.09156 D19 3.12405 -0.00019 -0.00829 0.02794 0.01965 -3.13949 D20 -2.86868 0.00026 -0.05063 0.21185 0.16122 -2.70746 D21 0.28321 0.00027 -0.05232 0.21847 0.16615 0.44936 D22 1.29876 0.00094 -0.04921 0.20879 0.15957 1.45833 D23 -1.83254 0.00095 -0.05090 0.21540 0.16451 -1.66804 D24 -0.75220 0.00049 -0.04985 0.21081 0.16096 -0.59124 D25 2.39969 0.00050 -0.05153 0.21743 0.16590 2.56559 D26 -3.12556 0.00004 -0.00283 0.01103 0.00820 -3.11736 D27 0.01602 0.00009 -0.00275 0.01074 0.00799 0.02402 D28 0.00548 0.00002 -0.00111 0.00428 0.00317 0.00864 D29 -3.13613 0.00007 -0.00103 0.00399 0.00296 -3.13317 Item Value Threshold Converged? Maximum Force 0.003168 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.359213 0.001800 NO RMS Displacement 0.092886 0.001200 NO Predicted change in Energy=-1.422350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326623 0.006758 -1.947030 2 6 0 0.199268 -0.490848 -0.614950 3 6 0 -0.261625 0.368456 0.590462 4 6 0 0.273859 -0.158608 1.913368 5 6 0 -0.299397 0.055105 3.078834 6 6 0 0.419796 0.313080 -2.988570 7 1 0 -1.394383 0.093328 -2.026449 8 1 0 -0.136637 -1.512512 -0.463204 9 1 0 1.281891 -0.507473 -0.650683 10 1 0 0.076210 1.389110 0.452621 11 1 0 -1.343454 0.381828 0.625334 12 1 0 1.184985 -0.726787 1.873170 13 1 0 0.127112 -0.318292 3.986354 14 1 0 -1.213444 0.611220 3.156521 15 1 0 -0.019667 0.640336 -3.908006 16 1 0 1.489900 0.266750 -2.945690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516117 0.000000 3 C 2.563964 1.550433 0.000000 4 C 3.910319 2.551145 1.521387 0.000000 5 C 5.026170 3.767064 2.508308 1.316285 0.000000 6 C 1.317490 2.515751 3.643744 4.926742 6.115323 7 H 1.074203 2.207558 2.864797 4.285868 5.221530 8 H 2.132140 1.086121 2.159600 2.765801 3.876847 9 H 2.128912 1.083340 2.165671 2.777084 4.089775 10 H 2.798481 2.165431 1.083913 2.137352 2.969451 11 H 2.791358 2.163298 1.082474 2.137008 2.686348 12 H 4.173365 2.686643 2.222066 1.074521 2.066003 13 H 5.959579 4.605104 3.486377 2.084300 1.070013 14 H 5.215176 4.175440 2.747645 2.085698 1.072745 15 H 2.083523 3.488800 4.513167 5.883270 7.016885 16 H 2.089180 2.769844 3.947474 5.026941 6.288185 6 7 8 9 10 6 C 0.000000 7 H 2.065239 0.000000 8 H 3.165419 2.569900 0.000000 9 H 2.623400 3.068572 1.748563 0.000000 10 H 3.621835 3.160298 3.050156 2.503592 0.000000 11 H 4.021701 2.667917 2.495966 3.051477 1.749254 12 H 5.030244 4.746868 2.796907 2.535217 2.779274 13 H 7.009555 6.215962 4.614574 4.782407 3.924931 14 H 6.365415 5.211922 4.332685 4.687534 3.095059 15 H 1.070321 2.393599 4.063878 3.690754 4.425486 16 H 1.071964 3.032188 3.460367 2.430997 3.847952 11 12 13 14 15 11 H 0.000000 12 H 3.029708 0.000000 13 H 3.734862 2.398231 0.000000 14 H 2.544884 3.031454 1.830220 0.000000 15 H 4.729736 6.061535 7.953706 7.164740 0.000000 16 H 4.559972 4.929656 7.088914 6.683091 1.828772 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.930221 -0.355686 0.267415 2 6 0 0.618130 0.395035 0.383374 3 6 0 -0.588994 -0.376793 -0.209056 4 6 0 -1.892145 0.396174 -0.071437 5 6 0 -3.082738 -0.164411 -0.042488 6 6 0 3.020697 0.110575 -0.306380 7 1 0 1.950194 -1.335131 0.708098 8 1 0 0.420648 0.599102 1.431714 9 1 0 0.715762 1.349414 -0.119870 10 1 0 -0.405306 -0.578155 -1.258140 11 1 0 -0.685806 -1.328942 0.296700 12 1 0 -1.814346 1.466059 -0.009077 13 1 0 -3.973605 0.423340 0.033883 14 1 0 -3.198436 -1.229616 -0.094777 15 1 0 3.921504 -0.466732 -0.335519 16 1 0 3.038376 1.071293 -0.781582 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9439579 1.2998209 1.2688424 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 211.5424423429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=4687201. SCF Done: E(RHF) = -231.689559076 A.U. after 13 cycles Convg = 0.2067D-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 0.000907470 -0.000216082 0.002552394 2 6 0.000908046 0.001325311 -0.002761815 3 6 0.001706994 -0.003291588 -0.000306664 4 6 -0.002635376 0.001189786 -0.001203325 5 6 0.000680570 -0.001123365 -0.004066595 6 6 -0.002024417 0.001107021 0.006139249 7 1 -0.002381068 -0.000953146 0.000696916 8 1 -0.000610677 -0.000321322 0.000773728 9 1 0.001494147 -0.000391203 0.000927894 10 1 0.000956499 0.000771145 -0.002001516 11 1 -0.001809587 0.001467681 -0.000074369 12 1 0.001978305 0.000406711 -0.001399078 13 1 -0.000276067 -0.000212763 0.002778141 14 1 -0.001312082 0.000504921 0.002036560 15 1 0.000575292 0.000948353 -0.002426830 16 1 0.001841952 -0.001211461 -0.001664690 ------------------------------------------------------------------- Cartesian Forces: Max 0.006139249 RMS 0.001823502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006098290 RMS 0.001580111 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -3.15D-04 DEPred=-1.42D-04 R= 2.21D+00 SS= 1.41D+00 RLast= 4.21D-01 DXNew= 1.5657D+00 1.2644D+00 Trust test= 2.21D+00 RLast= 4.21D-01 DXMaxT set to 1.26D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -1.71441 0.00002 0.00199 0.00475 0.01685 Eigenvalues --- 0.01818 0.02922 0.02940 0.03008 0.03541 Eigenvalues --- 0.04202 0.04390 0.05621 0.05898 0.09448 Eigenvalues --- 0.10398 0.13002 0.13083 0.14958 0.15996 Eigenvalues --- 0.16020 0.16031 0.16169 0.16760 0.21300 Eigenvalues --- 0.22228 0.22780 0.28141 0.30995 0.31942 Eigenvalues --- 0.32295 0.32374 0.32419 0.32898 0.33625 Eigenvalues --- 0.33665 0.33683 0.33690 0.33775 0.36503 Eigenvalues --- 0.57286 0.58360 RFO step: Lambda=-1.71450786D+00 EMin=-1.71441444D+00 Mixed 1 eigenvectors in step. Raw Step.Grad= 7.59D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.69D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.18332813 RMS(Int)= 0.01609292 Iteration 2 RMS(Cart)= 0.06681983 RMS(Int)= 0.00257491 Iteration 3 RMS(Cart)= 0.00175058 RMS(Int)= 0.00231525 Iteration 4 RMS(Cart)= 0.00001062 RMS(Int)= 0.00231524 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00231524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86505 -0.00439 0.00000 -0.24988 -0.24988 2.61517 R2 2.48969 -0.00120 0.00000 -0.04255 -0.04255 2.44714 R3 2.02995 0.00224 0.00000 0.08700 0.08700 2.11695 R4 2.92989 -0.00324 0.00000 -0.11308 -0.11308 2.81682 R5 2.05247 0.00060 0.00000 0.02750 0.02750 2.07997 R6 2.04722 0.00147 0.00000 0.04664 0.04664 2.09386 R7 2.87501 -0.00243 0.00000 -0.12706 -0.12706 2.74794 R8 2.04830 0.00128 0.00000 0.04214 0.04214 2.09044 R9 2.04558 0.00182 0.00000 0.06932 0.06932 2.11490 R10 2.48742 0.00092 0.00000 0.02713 0.02713 2.51455 R11 2.03055 0.00151 0.00000 0.05739 0.05739 2.08794 R12 2.02203 0.00232 0.00000 0.06914 0.06914 2.09117 R13 2.02719 0.00153 0.00000 0.04955 0.04955 2.07675 R14 2.02261 0.00214 0.00000 0.06558 0.06558 2.08819 R15 2.02572 0.00182 0.00000 0.05612 0.05612 2.08184 A1 2.18264 -0.00157 0.00000 -0.04514 -0.04520 2.13744 A2 2.02216 -0.00042 0.00000 -0.05293 -0.05299 1.96918 A3 2.07826 0.00199 0.00000 0.09836 0.09830 2.17656 A4 1.98021 -0.00610 0.00000 -0.33131 -0.32593 1.65428 A5 1.90098 0.00198 0.00000 0.10401 0.09945 2.00042 A6 1.89937 0.00278 0.00000 0.13128 0.12820 2.02757 A7 1.89735 0.00118 0.00000 0.07162 0.07376 1.97112 A8 1.90839 0.00109 0.00000 0.07133 0.07705 1.98544 A9 1.87469 -0.00070 0.00000 -0.03368 -0.04491 1.82978 A10 1.95995 -0.00128 0.00000 -0.07253 -0.07208 1.88786 A11 1.90749 -0.00094 0.00000 -0.03284 -0.03171 1.87578 A12 1.90602 0.00059 0.00000 0.02790 0.02866 1.93468 A13 1.90402 0.00142 0.00000 0.06514 0.06331 1.96733 A14 1.90501 0.00057 0.00000 0.02904 0.02884 1.93385 A15 1.87964 -0.00032 0.00000 -0.01461 -0.01562 1.86402 A16 2.16563 0.00174 0.00000 0.05682 0.05681 2.22245 A17 2.03656 -0.00239 0.00000 -0.09014 -0.09015 1.94641 A18 2.08089 0.00065 0.00000 0.03339 0.03339 2.11428 A19 2.11848 0.00080 0.00000 0.02251 0.02251 2.14098 A20 2.11691 0.00157 0.00000 0.05705 0.05705 2.17396 A21 2.04780 -0.00237 0.00000 -0.07956 -0.07956 1.96824 A22 2.11481 0.00126 0.00000 0.03926 0.03886 2.15367 A23 2.12221 0.00072 0.00000 0.02327 0.02287 2.14508 A24 2.04593 -0.00195 0.00000 -0.06143 -0.06183 1.98409 D1 2.17326 -0.00026 0.00000 -0.01275 -0.01384 2.15942 D2 -1.99418 -0.00138 0.00000 -0.06688 -0.07119 -2.06537 D3 0.04455 0.00043 0.00000 0.02367 0.03017 0.07472 D4 -0.98510 0.00007 0.00000 0.00845 0.00662 -0.97848 D5 1.13064 -0.00105 0.00000 -0.04569 -0.05072 1.07992 D6 -3.11381 0.00076 0.00000 0.04487 0.05063 -3.06317 D7 3.11927 0.00028 0.00000 0.01661 0.01710 3.13638 D8 -0.04647 0.00156 0.00000 0.07098 0.07146 0.02500 D9 -0.00505 -0.00003 0.00000 -0.00382 -0.00431 -0.00936 D10 3.11239 0.00124 0.00000 0.05054 0.05005 -3.12075 D11 3.13567 -0.00036 0.00000 -0.01529 -0.01590 3.11977 D12 -1.03211 -0.00006 0.00000 -0.00327 -0.00255 -1.03466 D13 1.02002 -0.00064 0.00000 -0.02370 -0.02367 0.99635 D14 1.01789 0.00030 0.00000 0.01990 0.01981 1.03771 D15 3.13330 0.00061 0.00000 0.03191 0.03316 -3.11673 D16 -1.09775 0.00002 0.00000 0.01148 0.01205 -1.08571 D17 -1.02384 -0.00014 0.00000 -0.02016 -0.02145 -1.04529 D18 1.09156 0.00016 0.00000 -0.00815 -0.00811 1.08346 D19 -3.13949 -0.00042 0.00000 -0.02858 -0.02922 3.11447 D20 -2.70746 0.00032 0.00000 0.00819 0.00750 -2.69996 D21 0.44936 0.00030 0.00000 0.00276 0.00222 0.45158 D22 1.45833 0.00137 0.00000 0.05218 0.05343 1.51176 D23 -1.66804 0.00135 0.00000 0.04675 0.04815 -1.61988 D24 -0.59124 0.00062 0.00000 0.01599 0.01520 -0.57603 D25 2.56559 0.00059 0.00000 0.01056 0.00992 2.57551 D26 -3.11736 -0.00004 0.00000 -0.01159 -0.01170 -3.12906 D27 0.02402 0.00004 0.00000 -0.00790 -0.00801 0.01601 D28 0.00864 -0.00003 0.00000 -0.00703 -0.00692 0.00172 D29 -3.13317 0.00005 0.00000 -0.00333 -0.00323 -3.13639 Item Value Threshold Converged? Maximum Force 0.006098 0.000450 NO RMS Force 0.001580 0.000300 NO Maximum Displacement 0.887707 0.001800 NO RMS Displacement 0.241907 0.001200 NO Predicted change in Energy=-3.145923D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308027 -0.013159 -1.677614 2 6 0 0.293498 -0.643625 -0.602522 3 6 0 -0.231183 0.313687 0.412434 4 6 0 0.227952 -0.118105 1.722891 5 6 0 -0.342333 0.128668 2.899534 6 6 0 0.363983 0.408701 -2.701035 7 1 0 -1.417047 0.088817 -1.556695 8 1 0 -0.042377 -1.677640 -0.430826 9 1 0 1.399510 -0.705115 -0.628345 10 1 0 0.137462 1.320726 0.140994 11 1 0 -1.348915 0.358148 0.377669 12 1 0 1.163031 -0.702446 1.652506 13 1 0 0.082395 -0.230425 3.856208 14 1 0 -1.272547 0.698131 3.034236 15 1 0 -0.100884 0.909520 -3.569455 16 1 0 1.453272 0.275569 -2.797901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383887 0.000000 3 C 2.116846 1.490594 0.000000 4 C 3.444085 2.384955 1.454148 0.000000 5 C 4.579474 3.642131 2.496448 1.330643 0.000000 6 C 1.294972 2.348641 3.171267 4.457258 5.651874 7 H 1.120244 2.091144 2.309613 3.674850 4.584166 8 H 2.096556 1.100672 2.170742 2.672775 3.800529 9 H 2.120248 1.108021 2.186398 2.691735 4.021833 10 H 2.298923 2.106143 1.106213 2.140285 3.043148 11 H 2.333561 2.159130 1.119156 2.126722 2.725009 12 H 3.705243 2.417581 2.124650 1.104890 2.124135 13 H 5.551831 4.482809 3.500567 2.141225 1.106601 14 H 4.861869 4.180767 2.847118 2.153454 1.098968 15 H 2.115019 3.372016 4.028329 5.401210 6.520418 16 H 2.107268 2.647581 3.625616 4.700420 5.975496 6 7 8 9 10 6 C 0.000000 7 H 2.141006 0.000000 8 H 3.109951 2.505528 0.000000 9 H 2.570787 3.070042 1.750387 0.000000 10 H 2.993365 2.610795 3.057699 2.507724 0.000000 11 H 3.523492 1.954213 2.550518 3.113910 1.786586 12 H 4.563600 4.193074 2.596976 2.293079 2.725745 13 H 6.594332 5.625813 4.526441 4.698015 4.026403 14 H 5.971209 4.633443 4.377701 4.745892 3.278201 15 H 1.105023 2.541071 4.067900 3.675372 3.740766 16 H 1.101661 3.132762 3.413947 2.381514 3.385383 11 12 13 14 15 11 H 0.000000 12 H 3.009973 0.000000 13 H 3.807269 2.499376 0.000000 14 H 2.679322 3.130948 1.836769 0.000000 15 H 4.176288 5.609349 7.514888 6.710158 0.000000 16 H 4.235956 4.565839 6.812673 6.451548 1.847320 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.657808 -0.291297 0.327627 2 6 0 0.612695 0.614458 0.377528 3 6 0 -0.411424 -0.350193 -0.114919 4 6 0 -1.696170 0.330152 -0.148139 5 6 0 -2.904116 -0.222003 -0.066874 6 6 0 2.738577 -0.069005 -0.350220 7 1 0 1.459180 -1.217413 0.925793 8 1 0 0.388940 1.001342 1.383377 9 1 0 0.717395 1.516884 -0.256803 10 1 0 -0.086572 -0.698689 -1.113281 11 1 0 -0.457038 -1.253642 0.544027 12 1 0 -1.573710 1.422058 -0.264435 13 1 0 -3.836685 0.371991 -0.112174 14 1 0 -3.090749 -1.298266 0.053779 15 1 0 3.584084 -0.778943 -0.396919 16 1 0 2.910940 0.862009 -0.913390 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0240966 1.5451707 1.4954709 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7653744473 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=4687201. SCF Done: E(RHF) = -231.637805836 A.U. after 13 cycles Convg = 0.5955D-08 -V/T = 2.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051874084 -0.006500602 -0.094064298 2 6 0.024505698 -0.042952697 0.043097652 3 6 -0.015371188 0.021371443 0.041077137 4 6 0.015988382 -0.002408333 0.055975848 5 6 0.004089105 -0.005464944 0.012267435 6 6 0.011445184 0.025986333 -0.057526824 7 1 0.029205565 0.000385096 -0.018695867 8 1 -0.003850419 0.010991363 0.001187500 9 1 -0.016481941 0.009209976 -0.001234628 10 1 -0.003807782 -0.011539605 0.008691143 11 1 0.024165622 -0.000867411 0.003175492 12 1 -0.015046687 0.010319142 0.012758780 13 1 -0.005388990 0.004777445 -0.021152567 14 1 0.013695661 -0.007634405 -0.009093755 15 1 0.007116334 -0.006382041 0.018489412 16 1 -0.018390459 0.000709239 0.005047541 ------------------------------------------------------------------- Cartesian Forces: Max 0.094064298 RMS 0.025252291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.130251970 RMS 0.028328800 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 14 13 ITU= 0 1 1 1 1 1 1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00197 0.00475 0.01746 0.01887 Eigenvalues --- 0.02922 0.02940 0.02999 0.03496 0.04680 Eigenvalues --- 0.05696 0.05869 0.06113 0.07692 0.09138 Eigenvalues --- 0.10946 0.12524 0.14370 0.15971 0.16007 Eigenvalues --- 0.16022 0.16150 0.16348 0.21249 0.21515 Eigenvalues --- 0.22705 0.26823 0.30734 0.31329 0.32292 Eigenvalues --- 0.32328 0.32375 0.32737 0.33617 0.33644 Eigenvalues --- 0.33682 0.33690 0.33761 0.35936 0.47188 Eigenvalues --- 0.57935 0.59326 RFO step: Lambda=-2.41791780D-03 EMin= 1.62642962D-05 Quartic linear search produced a step of -0.91588. Iteration 1 RMS(Cart)= 0.20256193 RMS(Int)= 0.03324695 Iteration 2 RMS(Cart)= 0.08021617 RMS(Int)= 0.00176439 Iteration 3 RMS(Cart)= 0.00341485 RMS(Int)= 0.00026272 Iteration 4 RMS(Cart)= 0.00000295 RMS(Int)= 0.00026271 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61517 0.13025 0.22886 0.00108 0.22994 2.84511 R2 2.44714 0.03357 0.03897 -0.00195 0.03702 2.48416 R3 2.11695 -0.03090 -0.07969 0.00556 -0.07412 2.04283 R4 2.81682 0.06965 0.10357 -0.00238 0.10118 2.91800 R5 2.07997 -0.00897 -0.02519 0.00112 -0.02407 2.05590 R6 2.09386 -0.01693 -0.04272 0.00526 -0.03746 2.05639 R7 2.74794 0.05007 0.11638 -0.01269 0.10369 2.85163 R8 2.09044 -0.01391 -0.03860 0.00481 -0.03378 2.05666 R9 2.11490 -0.02427 -0.06349 0.00419 -0.05930 2.05560 R10 2.51455 -0.02275 -0.02485 0.00092 -0.02393 2.49062 R11 2.08794 -0.01900 -0.05256 0.00465 -0.04791 2.04003 R12 2.09117 -0.02191 -0.06333 0.00666 -0.05667 2.03451 R13 2.07675 -0.01666 -0.04539 0.00330 -0.04209 2.03466 R14 2.08819 -0.02042 -0.06006 0.00609 -0.05397 2.03422 R15 2.08184 -0.01871 -0.05140 0.00499 -0.04641 2.03543 A1 2.13744 0.02102 0.04140 -0.01031 0.03111 2.16856 A2 1.96918 0.00555 0.04853 0.00630 0.05486 2.02403 A3 2.17656 -0.02657 -0.09003 0.00399 -0.08601 2.09055 A4 1.65428 0.11737 0.29852 0.00862 0.30620 1.96048 A5 2.00042 -0.03325 -0.09108 0.00068 -0.09066 1.90976 A6 2.02757 -0.03880 -0.11741 0.00370 -0.11419 1.91337 A7 1.97112 -0.03371 -0.06756 0.00083 -0.06728 1.90383 A8 1.98544 -0.03940 -0.07057 0.00081 -0.07081 1.91463 A9 1.82978 0.02517 0.04113 -0.01238 0.02917 1.85895 A10 1.88786 0.03459 0.06602 -0.00569 0.06028 1.94815 A11 1.87578 -0.00520 0.02904 -0.00375 0.02515 1.90093 A12 1.93468 -0.01016 -0.02625 0.00979 -0.01668 1.91801 A13 1.96733 -0.01403 -0.05799 0.00147 -0.05607 1.91127 A14 1.93385 -0.01101 -0.02641 0.00109 -0.02552 1.90833 A15 1.86402 0.00491 0.01431 -0.00262 0.01170 1.87572 A16 2.22245 -0.00334 -0.05203 0.00967 -0.04238 2.18006 A17 1.94641 0.01363 0.08256 -0.01256 0.06998 2.01640 A18 2.11428 -0.01029 -0.03058 0.00282 -0.02778 2.08650 A19 2.14098 -0.00116 -0.02061 0.00427 -0.01634 2.12464 A20 2.17396 -0.00683 -0.05225 0.00658 -0.04566 2.12830 A21 1.96824 0.00799 0.07287 -0.01086 0.06201 2.03025 A22 2.15367 -0.00032 -0.03559 0.00601 -0.02946 2.12421 A23 2.14508 -0.00369 -0.02094 0.00497 -0.01586 2.12921 A24 1.98409 0.00408 0.05663 -0.01114 0.04561 2.02970 D1 2.15942 -0.00445 0.01268 -0.07626 -0.06347 2.09595 D2 -2.06537 0.01161 0.06520 -0.07022 -0.00477 -2.07014 D3 0.07472 -0.01544 -0.02763 -0.08386 -0.11215 -0.03743 D4 -0.97848 -0.00369 -0.00607 -0.07221 -0.07797 -1.05645 D5 1.07992 0.01237 0.04646 -0.06617 -0.01927 1.06065 D6 -3.06317 -0.01468 -0.04637 -0.07981 -0.12665 3.09336 D7 3.13638 0.00335 -0.01567 0.00847 -0.00733 3.12905 D8 0.02500 0.00024 -0.06545 0.01548 -0.05011 -0.02511 D9 -0.00936 0.00258 0.00394 0.00392 0.00800 -0.00136 D10 -3.12075 -0.00052 -0.04584 0.01093 -0.03477 3.12767 D11 3.11977 0.00324 0.01456 0.01916 0.03396 -3.12945 D12 -1.03466 0.00330 0.00234 0.01546 0.01763 -1.01704 D13 0.99635 0.00068 0.02168 0.01542 0.03709 1.03344 D14 1.03771 -0.01022 -0.01815 0.01352 -0.00447 1.03324 D15 -3.11673 -0.01016 -0.03037 0.00982 -0.02080 -3.13753 D16 -1.08571 -0.01278 -0.01103 0.00978 -0.00134 -1.08705 D17 -1.04529 0.01059 0.01965 0.02860 0.04851 -0.99679 D18 1.08346 0.01065 0.00742 0.02490 0.03217 1.11563 D19 3.11447 0.00803 0.02676 0.02487 0.05163 -3.11708 D20 -2.69996 0.00285 -0.00687 0.30828 0.30149 -2.39847 D21 0.45158 0.00266 -0.00203 0.31641 0.31460 0.76618 D22 1.51176 -0.00496 -0.04894 0.31578 0.26656 1.77832 D23 -1.61988 -0.00515 -0.04410 0.32392 0.27967 -1.34021 D24 -0.57603 0.00592 -0.01392 0.31737 0.30344 -0.27259 D25 2.57551 0.00573 -0.00909 0.32551 0.31655 2.89206 D26 -3.12906 -0.00065 0.01071 0.01411 0.02472 -3.10433 D27 0.01601 -0.00022 0.00733 0.01563 0.02287 0.03888 D28 0.00172 -0.00032 0.00634 0.00519 0.01162 0.01335 D29 -3.13639 0.00012 0.00295 0.00672 0.00977 -3.12663 Item Value Threshold Converged? Maximum Force 0.130252 0.000450 NO RMS Force 0.028329 0.000300 NO Maximum Displacement 0.828208 0.001800 NO RMS Displacement 0.268717 0.001200 NO Predicted change in Energy=-1.050411D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356674 -0.003121 -1.915874 2 6 0 0.157946 -0.499256 -0.590827 3 6 0 -0.205784 0.449236 0.572111 4 6 0 0.331802 -0.054255 1.889164 5 6 0 -0.332927 -0.047563 3.027215 6 6 0 0.407357 0.277562 -2.948128 7 1 0 -1.428850 0.109970 -1.994964 8 1 0 -0.255401 -1.485030 -0.388355 9 1 0 1.238149 -0.621131 -0.640644 10 1 0 0.205384 1.435375 0.364872 11 1 0 -1.286377 0.553723 0.640391 12 1 0 1.346614 -0.421798 1.867532 13 1 0 0.113200 -0.389119 3.945589 14 1 0 -1.350830 0.297634 3.090339 15 1 0 -0.005819 0.619465 -3.881489 16 1 0 1.480001 0.189760 -2.904852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505568 0.000000 3 C 2.533272 1.544138 0.000000 4 C 3.867161 2.525591 1.509017 0.000000 5 C 4.943347 3.679023 2.508089 1.317980 0.000000 6 C 1.314562 2.494498 3.577359 4.849248 6.029797 7 H 1.081021 2.204694 2.863715 4.267706 5.142776 8 H 2.130640 1.087935 2.160172 2.753002 3.706541 9 H 2.133450 1.088197 2.168272 2.746405 4.031185 10 H 2.754448 2.158334 1.088336 2.135051 3.094665 11 H 2.776493 2.170422 1.087778 2.132505 2.639611 12 H 4.170209 2.731750 2.201535 1.079537 2.075036 13 H 5.892922 4.537973 3.490694 2.094947 1.076615 14 H 5.112825 4.057392 2.770485 2.097117 1.076695 15 H 2.091495 3.479484 4.461335 5.819649 6.948534 16 H 2.094911 2.752686 3.872786 4.935635 6.207451 6 7 8 9 10 6 C 0.000000 7 H 2.075635 0.000000 8 H 3.177801 2.549941 0.000000 9 H 2.611963 3.079216 1.743750 0.000000 10 H 3.515294 3.161684 3.050974 2.511351 0.000000 11 H 3.977746 2.676249 2.505543 3.065056 1.754586 12 H 4.955995 4.785901 2.964109 2.518421 2.647543 13 H 6.932123 6.157692 4.485528 4.727882 4.019802 14 H 6.289254 5.089363 4.059455 4.633269 3.338327 15 H 1.076464 2.417349 4.085728 3.686409 4.329191 16 H 1.077102 3.048881 3.485584 2.417162 3.723882 11 12 13 14 15 11 H 0.000000 12 H 3.064337 0.000000 13 H 3.711078 2.416754 0.000000 14 H 2.464140 3.047794 1.829335 0.000000 15 H 4.700164 5.997045 7.892690 7.107673 0.000000 16 H 4.511547 4.813257 7.009407 6.630804 1.829242 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.898868 -0.402546 0.238306 2 6 0 0.590214 0.308761 0.457857 3 6 0 -0.563855 -0.323464 -0.350090 4 6 0 -1.863495 0.411577 -0.131504 5 6 0 -3.035087 -0.164852 0.047862 6 6 0 2.978185 0.167779 -0.249421 7 1 0 1.923177 -1.446285 0.518708 8 1 0 0.338476 0.284711 1.515993 9 1 0 0.694763 1.357929 0.188617 10 1 0 -0.307466 -0.301769 -1.407573 11 1 0 -0.687336 -1.366018 -0.065319 12 1 0 -1.797423 1.488941 -0.149452 13 1 0 -3.937214 0.410748 0.165975 14 1 0 -3.143362 -1.235414 0.085889 15 1 0 3.897056 -0.377818 -0.378931 16 1 0 2.990350 1.201444 -0.551968 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2043345 1.3343726 1.3072699 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 212.5438974458 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=4687201. SCF Done: E(RHF) = -231.691379073 A.U. after 13 cycles Convg = 0.9306D-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 -0.003016634 -0.000954591 -0.000414351 2 6 0.002329052 -0.004320629 -0.000683857 3 6 -0.002657427 0.000775633 0.001526737 4 6 0.001313238 0.000874164 0.004085555 5 6 0.000679852 -0.001782869 -0.000228758 6 6 0.000921806 0.003319886 -0.004117145 7 1 0.003014389 -0.000558408 0.000475121 8 1 -0.001216261 0.001443797 0.000960874 9 1 -0.001713557 0.001834434 0.000302329 10 1 0.000279307 -0.001760493 -0.000591819 11 1 0.001829254 0.000492984 -0.001158859 12 1 -0.001288690 0.001669607 0.000470081 13 1 -0.001326267 0.000139192 -0.002170162 14 1 0.001685782 0.000086715 -0.000035994 15 1 0.001205904 -0.000417353 0.001834223 16 1 -0.002039750 -0.000842067 -0.000253976 ------------------------------------------------------------------- Cartesian Forces: Max 0.004320629 RMS 0.001763826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003082905 RMS 0.001187342 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 15 DE= -1.82D-03 DEPred=-1.05D-02 R= 1.73D-01 Trust test= 1.73D-01 RLast= 8.11D-01 DXMaxT set to 1.26D+00 ITU= 0 0 1 1 1 1 1 1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00193 0.00458 0.01625 0.01722 Eigenvalues --- 0.02764 0.02923 0.02989 0.03235 0.04261 Eigenvalues --- 0.04363 0.05432 0.06038 0.08934 0.09397 Eigenvalues --- 0.12734 0.12946 0.13764 0.15890 0.16004 Eigenvalues --- 0.16027 0.16138 0.16274 0.20754 0.21803 Eigenvalues --- 0.22763 0.26340 0.31006 0.31968 0.32287 Eigenvalues --- 0.32374 0.32443 0.32857 0.33616 0.33682 Eigenvalues --- 0.33689 0.33712 0.33835 0.38295 0.47167 Eigenvalues --- 0.57889 0.63632 RFO step: Lambda=-1.11981283D-03 EMin= 1.89030326D-05 Quartic linear search produced a step of 0.36915. Iteration 1 RMS(Cart)= 0.10240583 RMS(Int)= 0.04519764 Iteration 2 RMS(Cart)= 0.07455019 RMS(Int)= 0.00267643 Iteration 3 RMS(Cart)= 0.00380773 RMS(Int)= 0.00001315 Iteration 4 RMS(Cart)= 0.00000614 RMS(Int)= 0.00001172 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84511 0.00233 -0.00736 0.00213 -0.00522 2.83989 R2 2.48416 0.00248 -0.00204 0.00253 0.00049 2.48465 R3 2.04283 -0.00308 0.00476 -0.00861 -0.00385 2.03898 R4 2.91800 0.00161 -0.00439 0.00096 -0.00343 2.91456 R5 2.05590 -0.00067 0.00127 -0.00252 -0.00126 2.05464 R6 2.05639 -0.00192 0.00339 -0.00552 -0.00213 2.05426 R7 2.85163 0.00190 -0.00863 0.00161 -0.00702 2.84461 R8 2.05666 -0.00138 0.00309 -0.00421 -0.00113 2.05553 R9 2.05560 -0.00184 0.00370 -0.00635 -0.00265 2.05296 R10 2.49062 -0.00263 0.00118 -0.00295 -0.00177 2.48885 R11 2.04003 -0.00179 0.00350 -0.00557 -0.00207 2.03796 R12 2.03451 -0.00244 0.00461 -0.00781 -0.00321 2.03130 R13 2.03466 -0.00157 0.00276 -0.00558 -0.00282 2.03183 R14 2.03422 -0.00219 0.00429 -0.00709 -0.00280 2.03142 R15 2.03543 -0.00197 0.00358 -0.00655 -0.00297 2.03246 A1 2.16856 0.00247 -0.00520 0.01082 0.00562 2.17418 A2 2.02403 -0.00155 0.00069 -0.00380 -0.00312 2.02091 A3 2.09055 -0.00092 0.00454 -0.00700 -0.00247 2.08808 A4 1.96048 -0.00074 -0.00728 -0.00030 -0.00757 1.95291 A5 1.90976 0.00071 0.00324 0.00119 0.00440 1.91416 A6 1.91337 0.00043 0.00517 -0.00353 0.00163 1.91501 A7 1.90383 -0.00086 0.00239 -0.00719 -0.00478 1.89905 A8 1.91463 -0.00043 0.00230 -0.00092 0.00140 1.91603 A9 1.85895 0.00097 -0.00581 0.01138 0.00555 1.86450 A10 1.94815 0.00189 -0.00436 0.00478 0.00042 1.94857 A11 1.90093 -0.00092 -0.00242 -0.00095 -0.00337 1.89756 A12 1.91801 -0.00133 0.00442 -0.00602 -0.00159 1.91642 A13 1.91127 -0.00036 0.00267 -0.00611 -0.00347 1.90780 A14 1.90833 0.00030 0.00122 0.00442 0.00566 1.91399 A15 1.87572 0.00037 -0.00145 0.00379 0.00234 1.87806 A16 2.18006 0.00022 0.00533 -0.00117 0.00414 2.18420 A17 2.01640 0.00009 -0.00744 0.00312 -0.00434 2.01205 A18 2.08650 -0.00030 0.00207 -0.00167 0.00038 2.08688 A19 2.12464 0.00017 0.00228 -0.00122 0.00106 2.12570 A20 2.12830 -0.00015 0.00420 -0.00629 -0.00209 2.12621 A21 2.03025 -0.00002 -0.00648 0.00751 0.00103 2.03127 A22 2.12421 0.00061 0.00347 -0.00172 0.00174 2.12594 A23 2.12921 -0.00045 0.00259 -0.00393 -0.00136 2.12785 A24 2.02970 -0.00016 -0.00599 0.00567 -0.00033 2.02937 D1 2.09595 -0.00025 -0.02854 0.05816 0.02962 2.12557 D2 -2.07014 -0.00133 -0.02804 0.04968 0.02162 -2.04852 D3 -0.03743 0.00050 -0.03026 0.06205 0.03181 -0.00561 D4 -1.05645 0.00024 -0.02634 0.06067 0.03433 -1.02212 D5 1.06065 -0.00085 -0.02584 0.05219 0.02632 1.08697 D6 3.09336 0.00098 -0.02806 0.06456 0.03652 3.12989 D7 3.12905 0.00048 0.00361 -0.00411 -0.00050 3.12855 D8 -0.02511 0.00112 0.00788 -0.00260 0.00528 -0.01983 D9 -0.00136 -0.00002 0.00137 -0.00674 -0.00538 -0.00673 D10 3.12767 0.00062 0.00564 -0.00523 0.00041 3.12807 D11 -3.12945 0.00014 0.00667 0.00677 0.01344 -3.11602 D12 -1.01704 0.00028 0.00556 0.00155 0.00713 -1.00990 D13 1.03344 -0.00058 0.00496 0.00211 0.00708 1.04053 D14 1.03324 0.00032 0.00567 0.01045 0.01609 1.04933 D15 -3.13753 0.00046 0.00456 0.00523 0.00979 -3.12774 D16 -1.08705 -0.00040 0.00395 0.00579 0.00974 -1.07731 D17 -0.99679 -0.00011 0.00999 0.00139 0.01137 -0.98542 D18 1.11563 0.00002 0.00888 -0.00383 0.00507 1.12069 D19 -3.11708 -0.00084 0.00827 -0.00326 0.00502 -3.11206 D20 -2.39847 0.00091 0.11406 0.23872 0.35278 -2.04569 D21 0.76618 0.00050 0.11695 0.22418 0.34113 1.10730 D22 1.77832 0.00109 0.11813 0.24091 0.35905 2.13737 D23 -1.34021 0.00068 0.12102 0.22638 0.34739 -0.99282 D24 -0.27259 0.00068 0.11763 0.23730 0.35494 0.08235 D25 2.89206 0.00027 0.12052 0.22277 0.34329 -3.04784 D26 -3.10433 -0.00083 0.00481 -0.01812 -0.01331 -3.11764 D27 0.03888 -0.00075 0.00549 -0.01712 -0.01163 0.02725 D28 0.01335 -0.00040 0.00174 -0.00299 -0.00125 0.01209 D29 -3.12663 -0.00032 0.00241 -0.00198 0.00043 -3.12620 Item Value Threshold Converged? Maximum Force 0.003083 0.000450 NO RMS Force 0.001187 0.000300 NO Maximum Displacement 0.760989 0.001800 NO RMS Displacement 0.174733 0.001200 NO Predicted change in Energy=-1.258564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367196 0.024226 -1.884350 2 6 0 0.129004 -0.465667 -0.553108 3 6 0 -0.154012 0.547771 0.574544 4 6 0 0.376611 0.067442 1.898802 5 6 0 -0.358272 -0.195923 2.959552 6 6 0 0.388612 0.189519 -2.947452 7 1 0 -1.422542 0.241588 -1.940930 8 1 0 -0.353904 -1.408137 -0.306723 9 1 0 1.196262 -0.664306 -0.609897 10 1 0 0.317812 1.494201 0.319927 11 1 0 -1.223272 0.723853 0.651321 12 1 0 1.447422 -0.049571 1.950834 13 1 0 0.080425 -0.516286 3.887109 14 1 0 -1.429512 -0.105064 2.943889 15 1 0 -0.016032 0.532011 -3.882625 16 1 0 1.446386 -0.004207 -2.928812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502803 0.000000 3 C 2.523035 1.542321 0.000000 4 C 3.855821 2.521383 1.505303 0.000000 5 C 4.848911 3.556540 2.506605 1.317045 0.000000 6 C 1.314821 2.495907 3.581514 4.847806 5.966498 7 H 1.078982 2.198535 2.833818 4.243915 5.033767 8 H 2.130903 1.087270 2.154569 2.752331 3.483969 9 H 2.131362 1.087069 2.166857 2.738768 3.921342 10 H 2.736585 2.153815 1.087739 2.128836 3.206436 11 H 2.766221 2.166624 1.086378 2.132302 2.630996 12 H 4.243457 2.860260 2.194444 1.078441 2.073515 13 H 5.813971 4.440771 3.487157 2.093282 1.074918 14 H 4.945415 3.845516 2.768916 2.093812 1.075201 15 H 2.091474 3.478804 4.459331 5.813337 6.889296 16 H 2.093033 2.755433 3.890945 4.945240 6.161686 6 7 8 9 10 6 C 0.000000 7 H 2.072699 0.000000 8 H 3.174474 2.556210 0.000000 9 H 2.616387 3.074154 1.745914 0.000000 10 H 3.518945 3.115982 3.044250 2.509062 0.000000 11 H 3.979304 2.644249 2.493799 3.061340 1.754480 12 H 5.017116 4.844306 3.191715 2.645435 2.513784 13 H 6.877817 6.066244 4.309555 4.635737 4.101609 14 H 6.172541 4.897109 3.663525 4.453856 3.534964 15 H 1.074981 2.415118 4.082328 3.689387 4.324199 16 H 1.075529 3.044187 3.476696 2.423976 3.751427 11 12 13 14 15 11 H 0.000000 12 H 3.069125 0.000000 13 H 3.702417 2.415712 0.000000 14 H 2.446529 3.044009 1.827205 0.000000 15 H 4.695839 6.042283 7.840726 7.000363 0.000000 16 H 4.524876 4.879857 6.970283 6.539846 1.826460 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870964 0.439345 -0.157293 2 6 0 0.551579 -0.205302 -0.476780 3 6 0 -0.557504 0.241031 0.497629 4 6 0 -1.867931 -0.434869 0.194518 5 6 0 -2.971059 0.181689 -0.176389 6 6 0 2.974506 -0.218546 0.122220 7 1 0 1.882042 1.518174 -0.171730 8 1 0 0.253347 0.053791 -1.489738 9 1 0 0.654832 -1.287021 -0.446069 10 1 0 -0.251479 -0.006054 1.511766 11 1 0 -0.681493 1.319040 0.445270 12 1 0 -1.870677 -1.507103 0.310034 13 1 0 -3.885141 -0.353706 -0.358751 14 1 0 -3.005434 1.247223 -0.316074 15 1 0 3.898537 0.288674 0.333123 16 1 0 3.002137 -1.293100 0.158732 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4712994 1.3562181 1.3353358 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 213.1619940421 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=4687201. SCF Done: E(RHF) = -231.692215831 A.U. after 13 cycles Convg = 0.3561D-08 -V/T = 2.0017 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 -0.002725114 -0.000336323 -0.002300769 2 6 0.002836647 -0.004867054 -0.000367990 3 6 -0.001914124 0.002948611 0.002291069 4 6 0.002021126 0.000820512 0.003792474 5 6 0.000568081 -0.001047383 -0.000702326 6 6 0.000804571 0.002166128 -0.002841574 7 1 0.001289498 -0.000725479 0.000177936 8 1 -0.000774615 0.001170673 0.000629318 9 1 -0.000997297 0.001161809 0.000354480 10 1 -0.000632691 -0.001101373 -0.000386872 11 1 0.000835651 -0.000197390 -0.000916173 12 1 -0.000918265 0.000188430 0.000248052 13 1 -0.000677977 -0.000600283 -0.001284762 14 1 0.000498704 0.001078116 0.000431277 15 1 0.000641329 0.000028964 0.001036901 16 1 -0.000855524 -0.000687959 -0.000161042 ------------------------------------------------------------------- Cartesian Forces: Max 0.004867054 RMS 0.001547186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004046054 RMS 0.001025084 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -8.37D-04 DEPred=-1.26D-03 R= 6.65D-01 SS= 1.41D+00 RLast= 8.61D-01 DXNew= 2.1264D+00 2.5834D+00 Trust test= 6.65D-01 RLast= 8.61D-01 DXMaxT set to 2.13D+00 ITU= 1 0 0 1 1 1 1 1 1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.00189 0.00413 0.01040 0.01739 Eigenvalues --- 0.02359 0.02925 0.02983 0.03219 0.04293 Eigenvalues --- 0.04349 0.05113 0.05797 0.08287 0.09328 Eigenvalues --- 0.12679 0.12887 0.13771 0.15801 0.16006 Eigenvalues --- 0.16023 0.16134 0.16265 0.19914 0.21347 Eigenvalues --- 0.22836 0.26569 0.30677 0.31431 0.32286 Eigenvalues --- 0.32328 0.32375 0.32730 0.33597 0.33639 Eigenvalues --- 0.33684 0.33700 0.33800 0.36348 0.45085 Eigenvalues --- 0.57943 0.58840 RFO step: Lambda=-1.79481061D-03 EMin= 1.63745375D-04 Quartic linear search produced a step of -0.00021. Iteration 1 RMS(Cart)= 0.13965084 RMS(Int)= 0.02343333 Iteration 2 RMS(Cart)= 0.04190995 RMS(Int)= 0.00127910 Iteration 3 RMS(Cart)= 0.00113815 RMS(Int)= 0.00103448 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00103448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83989 0.00405 0.00000 -0.00494 -0.00494 2.83495 R2 2.48465 0.00212 0.00000 0.00625 0.00625 2.49090 R3 2.03898 -0.00142 0.00000 -0.01872 -0.01872 2.02026 R4 2.91456 0.00395 0.00000 0.01307 0.01308 2.92764 R5 2.05464 -0.00053 0.00000 -0.00626 -0.00626 2.04838 R6 2.05426 -0.00121 0.00000 -0.01429 -0.01429 2.03997 R7 2.84461 0.00257 0.00000 0.00949 0.00949 2.85410 R8 2.05553 -0.00114 0.00000 -0.01301 -0.01301 2.04252 R9 2.05296 -0.00092 0.00000 -0.00979 -0.00978 2.04317 R10 2.48885 -0.00136 0.00000 -0.01596 -0.01596 2.47289 R11 2.03796 -0.00092 0.00000 -0.01127 -0.01127 2.02669 R12 2.03130 -0.00121 0.00000 -0.01413 -0.01413 2.01717 R13 2.03183 -0.00041 0.00000 -0.00867 -0.00867 2.02317 R14 2.03142 -0.00113 0.00000 -0.01283 -0.01283 2.01859 R15 2.03246 -0.00072 0.00000 -0.01212 -0.01212 2.02034 A1 2.17418 0.00151 0.00000 0.03190 0.02919 2.20336 A2 2.02091 -0.00098 0.00000 -0.03907 -0.04168 1.97923 A3 2.08808 -0.00053 0.00000 0.00790 0.00502 2.09310 A4 1.95291 0.00048 0.00000 -0.08247 -0.08337 1.86954 A5 1.91416 0.00012 0.00000 0.03062 0.02725 1.94141 A6 1.91501 0.00016 0.00000 0.03946 0.03742 1.95243 A7 1.89905 -0.00081 0.00000 -0.02946 -0.02951 1.86955 A8 1.91603 -0.00071 0.00000 -0.01192 -0.01121 1.90482 A9 1.86450 0.00076 0.00000 0.05999 0.05860 1.92310 A10 1.94857 0.00030 0.00000 0.02097 0.02110 1.96967 A11 1.89756 -0.00050 0.00000 -0.04575 -0.04619 1.85137 A12 1.91642 -0.00064 0.00000 -0.02551 -0.02636 1.89006 A13 1.90780 0.00037 0.00000 0.02276 0.02302 1.93082 A14 1.91399 0.00041 0.00000 0.03649 0.03654 1.95052 A15 1.87806 0.00005 0.00000 -0.01061 -0.01228 1.86578 A16 2.18420 -0.00077 0.00000 0.02012 0.01869 2.20289 A17 2.01205 0.00065 0.00000 -0.01846 -0.01986 1.99219 A18 2.08688 0.00012 0.00000 -0.00068 -0.00214 2.08474 A19 2.12570 0.00010 0.00000 0.01368 0.01368 2.13938 A20 2.12621 0.00003 0.00000 0.01478 0.01479 2.14099 A21 2.03127 -0.00014 0.00000 -0.02847 -0.02847 2.00281 A22 2.12594 0.00026 0.00000 0.02801 0.02687 2.15281 A23 2.12785 -0.00021 0.00000 -0.00063 -0.00177 2.12608 A24 2.02937 -0.00005 0.00000 -0.02687 -0.02802 2.00135 D1 2.12557 -0.00033 -0.00001 -0.29876 -0.29815 1.82742 D2 -2.04852 -0.00095 0.00000 -0.36920 -0.36960 -2.41812 D3 -0.00561 0.00014 -0.00001 -0.25549 -0.25356 -0.25917 D4 -1.02212 0.00005 -0.00001 -0.15882 -0.15966 -1.18177 D5 1.08697 -0.00058 -0.00001 -0.22927 -0.23111 0.85587 D6 3.12989 0.00051 -0.00001 -0.11555 -0.11506 3.01482 D7 3.12855 0.00056 0.00000 0.13061 0.13152 -3.02312 D8 -0.01983 0.00092 0.00000 0.22427 0.22511 0.20527 D9 -0.00673 0.00017 0.00000 -0.01421 -0.01504 -0.02178 D10 3.12807 0.00053 0.00000 0.07946 0.07854 -3.07657 D11 -3.11602 -0.00010 0.00000 -0.06464 -0.06431 3.10286 D12 -1.00990 0.00021 0.00000 -0.05338 -0.05356 -1.06347 D13 1.04053 -0.00038 0.00000 -0.10733 -0.10644 0.93408 D14 1.04933 -0.00002 0.00000 -0.03002 -0.03095 1.01839 D15 -3.12774 0.00030 0.00000 -0.01876 -0.02020 3.13524 D16 -1.07731 -0.00030 0.00000 -0.07271 -0.07308 -1.15039 D17 -0.98542 -0.00007 0.00000 -0.07855 -0.07799 -1.06341 D18 1.12069 0.00025 0.00000 -0.06729 -0.06725 1.05344 D19 -3.11206 -0.00035 0.00000 -0.12124 -0.12013 3.05099 D20 -2.04569 0.00035 -0.00007 0.00627 0.00582 -2.03988 D21 1.10730 -0.00028 -0.00007 -0.09476 -0.09482 1.01248 D22 2.13737 0.00054 -0.00008 0.03499 0.03479 2.17216 D23 -0.99282 -0.00008 -0.00007 -0.06604 -0.06585 -1.05867 D24 0.08235 0.00003 -0.00007 0.01315 0.01300 0.09535 D25 -3.04784 -0.00060 -0.00007 -0.08787 -0.08764 -3.13548 D26 -3.11764 -0.00119 0.00000 -0.14166 -0.14188 3.02366 D27 0.02725 -0.00136 0.00000 -0.14064 -0.14086 -0.11361 D28 0.01209 -0.00054 0.00000 -0.03673 -0.03650 -0.02441 D29 -3.12620 -0.00070 0.00000 -0.03571 -0.03549 3.12150 Item Value Threshold Converged? Maximum Force 0.004046 0.000450 NO RMS Force 0.001025 0.000300 NO Maximum Displacement 0.535504 0.001800 NO RMS Displacement 0.174866 0.001200 NO Predicted change in Energy=-1.429909D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364792 -0.111376 -1.856294 2 6 0 0.185504 -0.614211 -0.554410 3 6 0 -0.089725 0.478058 0.509236 4 6 0 0.368463 0.079012 1.891953 5 6 0 -0.395036 -0.086024 2.941841 6 6 0 0.335877 0.359761 -2.868496 7 1 0 -1.431540 -0.041789 -1.867797 8 1 0 -0.329449 -1.511505 -0.230910 9 1 0 1.248438 -0.794264 -0.609957 10 1 0 0.435559 1.361252 0.174132 11 1 0 -1.144844 0.713236 0.488988 12 1 0 1.412589 -0.157175 1.956964 13 1 0 -0.025494 -0.470528 3.866515 14 1 0 -1.439285 0.150096 2.939883 15 1 0 -0.107164 0.802881 -3.733591 16 1 0 1.398694 0.254029 -2.915977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500190 0.000000 3 C 2.453329 1.549240 0.000000 4 C 3.824038 2.549259 1.510325 0.000000 5 C 4.798297 3.583263 2.515744 1.308599 0.000000 6 C 1.318128 2.515200 3.406495 4.768832 5.873072 7 H 1.069077 2.160436 2.778667 4.170170 4.920256 8 H 2.145572 1.083958 2.136268 2.742877 3.478886 9 H 2.149931 1.079506 2.159185 2.792226 3.977170 10 H 2.632836 2.120319 1.080856 2.144656 3.231827 11 H 2.605535 2.149562 1.081200 2.158854 2.686544 12 H 4.207388 2.832246 2.180914 1.072479 2.059746 13 H 5.744098 4.428289 3.489307 2.087125 1.067440 14 H 4.922014 3.928637 2.799449 2.090732 1.070613 15 H 2.103920 3.492992 4.255278 5.691832 6.740505 16 H 2.089577 2.793327 3.741346 4.920183 6.135726 6 7 8 9 10 6 C 0.000000 7 H 2.070363 0.000000 8 H 3.301690 2.460501 0.000000 9 H 2.695467 3.054613 1.774215 0.000000 10 H 3.204763 3.102266 3.000338 2.433479 0.000000 11 H 3.686486 2.491323 2.476407 3.034474 1.736874 12 H 4.971076 4.767722 3.107362 2.649889 2.537459 13 H 6.795613 5.919723 4.238504 4.665460 4.147491 14 H 6.077206 4.811514 3.747878 4.551598 3.554056 15 H 1.068190 2.438980 4.204112 3.761066 3.984548 16 H 1.069118 3.032558 3.648722 2.537563 3.420870 11 12 13 14 15 11 H 0.000000 12 H 3.074579 0.000000 13 H 3.749925 2.410946 0.000000 14 H 2.531938 3.032117 1.800729 0.000000 15 H 4.349136 5.967727 7.706481 6.836368 0.000000 16 H 4.274838 4.890280 6.968178 6.508151 1.799260 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.840765 -0.418655 0.270609 2 6 0 0.552165 0.268781 0.613411 3 6 0 -0.488902 -0.156187 -0.452293 4 6 0 -1.859441 0.425228 -0.198010 5 6 0 -2.949980 -0.250192 0.060762 6 6 0 2.900207 0.140713 -0.279075 7 1 0 1.802387 -1.479675 0.395861 8 1 0 0.175979 -0.059407 1.575565 9 1 0 0.653835 1.343406 0.600062 10 1 0 -0.101068 0.184236 -1.402003 11 1 0 -0.512794 -1.236411 -0.491521 12 1 0 -1.880802 1.496732 -0.157576 13 1 0 -3.867116 0.222132 0.334986 14 1 0 -2.991573 -1.319139 0.017914 15 1 0 3.756113 -0.411998 -0.599953 16 1 0 2.996146 1.201984 -0.365756 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3747202 1.3878062 1.3781368 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 214.1732322406 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=4687201. SCF Done: E(RHF) = -231.689043922 A.U. after 13 cycles Convg = 0.3813D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002053062 0.005861787 -0.005252079 2 6 -0.003081932 -0.000631195 0.005276184 3 6 0.001751673 0.007472109 0.002885309 4 6 0.003572467 -0.005802030 -0.012751169 5 6 -0.008161787 0.000888438 0.005465630 6 6 0.000718598 -0.010536252 0.000978243 7 1 -0.006309412 0.001354015 -0.002728439 8 1 0.002898503 -0.003370949 -0.003144243 9 1 0.002251312 -0.003439006 -0.001477532 10 1 0.001915761 0.004575298 0.002162321 11 1 -0.002695380 0.000140015 0.004362020 12 1 0.003836547 -0.000727740 0.001202420 13 1 0.004781402 0.001229829 0.004212558 14 1 -0.003774382 -0.000703008 -0.003127226 15 1 -0.005319139 0.000413127 -0.001872819 16 1 0.005562707 0.003275562 0.003808824 ------------------------------------------------------------------- Cartesian Forces: Max 0.012751169 RMS 0.004365572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010141406 RMS 0.003618259 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 16 DE= 3.17D-03 DEPred=-1.43D-03 R=-2.22D+00 Trust test=-2.22D+00 RLast= 7.74D-01 DXMaxT set to 1.06D+00 ITU= -1 1 0 0 1 1 1 1 1 1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00079 0.00189 0.00443 0.01737 0.01891 Eigenvalues --- 0.02865 0.02933 0.02999 0.03384 0.04289 Eigenvalues --- 0.04965 0.05613 0.05906 0.08599 0.09216 Eigenvalues --- 0.12260 0.12873 0.14038 0.15872 0.16000 Eigenvalues --- 0.16028 0.16105 0.16231 0.20849 0.21419 Eigenvalues --- 0.22904 0.26080 0.30660 0.31876 0.32289 Eigenvalues --- 0.32322 0.32387 0.32965 0.33600 0.33636 Eigenvalues --- 0.33689 0.33701 0.33968 0.35995 0.41943 Eigenvalues --- 0.57460 0.59418 RFO step: Lambda=-2.62727133D-04 EMin= 7.91335666D-04 Quartic linear search produced a step of -0.81569. Iteration 1 RMS(Cart)= 0.13691820 RMS(Int)= 0.01038772 Iteration 2 RMS(Cart)= 0.01527684 RMS(Int)= 0.00021888 Iteration 3 RMS(Cart)= 0.00021904 RMS(Int)= 0.00015872 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83495 0.00573 0.00403 0.01158 0.01560 2.85055 R2 2.49090 -0.00417 -0.00510 0.00211 -0.00299 2.48791 R3 2.02026 0.00641 0.01527 -0.00071 0.01456 2.03482 R4 2.92764 0.00780 -0.01067 0.01419 0.00352 2.93116 R5 2.04838 0.00048 0.00511 -0.00155 0.00356 2.05194 R6 2.03997 0.00287 0.01166 -0.00185 0.00981 2.04978 R7 2.85410 -0.00315 -0.00774 0.00532 -0.00242 2.85168 R8 2.04252 0.00400 0.01061 -0.00139 0.00922 2.05174 R9 2.04317 0.00258 0.00798 -0.00125 0.00673 2.04990 R10 2.47289 0.00925 0.01302 0.00121 0.01422 2.48712 R11 2.02669 0.00397 0.00919 -0.00070 0.00849 2.03518 R12 2.01717 0.00486 0.01153 -0.00099 0.01054 2.02771 R13 2.02317 0.00353 0.00707 0.00072 0.00779 2.03096 R14 2.01859 0.00389 0.01047 -0.00135 0.00912 2.02770 R15 2.02034 0.00504 0.00988 0.00061 0.01049 2.03083 A1 2.20336 -0.00494 -0.02381 0.00157 -0.02209 2.18127 A2 1.97923 0.00561 0.03400 0.00190 0.03605 2.01528 A3 2.09310 -0.00045 -0.00410 -0.00258 -0.00653 2.08657 A4 1.86954 0.01014 0.06800 0.00383 0.07204 1.94158 A5 1.94141 -0.00393 -0.02223 -0.00261 -0.02435 1.91707 A6 1.95243 -0.00396 -0.03052 -0.00130 -0.03155 1.92088 A7 1.86955 0.00075 0.02407 -0.00219 0.02198 1.89152 A8 1.90482 -0.00162 0.00914 -0.00215 0.00692 1.91175 A9 1.92310 -0.00085 -0.04780 0.00432 -0.04334 1.87976 A10 1.96967 -0.00583 -0.01721 -0.00661 -0.02391 1.94575 A11 1.85137 0.00478 0.03768 0.00450 0.04225 1.89361 A12 1.89006 0.00377 0.02150 -0.00293 0.01848 1.90854 A13 1.93082 -0.00028 -0.01878 0.00407 -0.01461 1.91622 A14 1.95052 -0.00132 -0.02980 -0.00036 -0.03023 1.92030 A15 1.86578 -0.00051 0.01002 0.00189 0.01220 1.87797 A16 2.20289 -0.00451 -0.01524 -0.00919 -0.02388 2.17900 A17 1.99219 0.00338 0.01620 0.00671 0.02346 2.01565 A18 2.08474 0.00126 0.00174 0.00128 0.00357 2.08831 A19 2.13938 -0.00178 -0.01116 -0.00184 -0.01301 2.12637 A20 2.14099 -0.00166 -0.01206 -0.00283 -0.01492 2.12608 A21 2.00281 0.00344 0.02322 0.00471 0.02791 2.03071 A22 2.15281 -0.00422 -0.02192 -0.00450 -0.02643 2.12638 A23 2.12608 0.00050 0.00144 -0.00086 0.00057 2.12665 A24 2.00135 0.00396 0.02286 0.00596 0.02880 2.03015 D1 1.82742 0.00021 0.24320 -0.02122 0.22200 2.04942 D2 -2.41812 0.00497 0.30148 -0.02300 0.27859 -2.13953 D3 -0.25917 -0.00196 0.20682 -0.02026 0.18640 -0.07277 D4 -1.18177 -0.00179 0.13023 -0.02886 0.10141 -1.08036 D5 0.85587 0.00297 0.18851 -0.03064 0.15800 1.01387 D6 3.01482 -0.00396 0.09386 -0.02790 0.06581 3.08063 D7 -3.02312 -0.00193 -0.10728 -0.00047 -0.10776 -3.13088 D8 0.20527 -0.00565 -0.18362 -0.00954 -0.19316 0.01211 D9 -0.02178 0.00058 0.01227 0.00796 0.02024 -0.00154 D10 -3.07657 -0.00315 -0.06407 -0.00111 -0.06517 3.14145 D11 3.10286 -0.00042 0.05245 -0.00596 0.04647 -3.13385 D12 -1.06347 -0.00104 0.04369 -0.00184 0.04183 -1.02164 D13 0.93408 0.00251 0.08682 0.00119 0.08791 1.02199 D14 1.01839 -0.00157 0.02524 -0.00376 0.02165 1.04003 D15 3.13524 -0.00218 0.01648 0.00036 0.01700 -3.13094 D16 -1.15039 0.00136 0.05961 0.00339 0.06309 -1.08731 D17 -1.06341 -0.00009 0.06362 -0.00648 0.05707 -1.00634 D18 1.05344 -0.00071 0.05485 -0.00236 0.05243 1.10587 D19 3.05099 0.00284 0.09799 0.00067 0.09851 -3.13368 D20 -2.03988 0.00010 -0.00474 0.04449 0.03972 -2.00016 D21 1.01248 0.00198 0.07735 0.02892 0.10621 1.11869 D22 2.17216 -0.00193 -0.02838 0.04034 0.01190 2.18406 D23 -1.05867 -0.00005 0.05371 0.02476 0.07838 -0.98028 D24 0.09535 -0.00025 -0.01060 0.03549 0.02502 0.12037 D25 -3.13548 0.00163 0.07149 0.01992 0.09150 -3.04398 D26 3.02366 0.00393 0.11573 -0.01875 0.09700 3.12067 D27 -0.11361 0.00306 0.11490 -0.03083 0.08409 -0.02952 D28 -0.02441 0.00189 0.02977 -0.00264 0.02711 0.00271 D29 3.12150 0.00101 0.02894 -0.01472 0.01421 3.13571 Item Value Threshold Converged? Maximum Force 0.010141 0.000450 NO RMS Force 0.003618 0.000300 NO Maximum Displacement 0.443717 0.001800 NO RMS Displacement 0.145032 0.001200 NO Predicted change in Energy=-3.577549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.373842 -0.009781 -1.881875 2 6 0 0.135780 -0.491217 -0.546240 3 6 0 -0.131628 0.554673 0.567550 4 6 0 0.385818 0.083021 1.904339 5 6 0 -0.367571 -0.191936 2.947886 6 6 0 0.377136 0.216067 -2.939382 7 1 0 -1.435296 0.162412 -1.937716 8 1 0 -0.362413 -1.416682 -0.273532 9 1 0 1.199661 -0.694312 -0.605214 10 1 0 0.356692 1.484282 0.291531 11 1 0 -1.196949 0.749548 0.629353 12 1 0 1.452991 -0.046912 1.968579 13 1 0 0.051090 -0.542818 3.871451 14 1 0 -1.435081 -0.069842 2.923942 15 1 0 -0.038445 0.568076 -3.863906 16 1 0 1.439848 0.056870 -2.924686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508448 0.000000 3 C 2.525265 1.551104 0.000000 4 C 3.862786 2.529349 1.509043 0.000000 5 C 4.833199 3.542859 2.505812 1.316126 0.000000 6 C 1.316547 2.507116 3.559785 4.845556 5.948191 7 H 1.076780 2.198117 2.851277 4.252546 5.013452 8 H 2.136882 1.085841 2.155672 2.748105 3.446384 9 H 2.138775 1.084697 2.169717 2.750353 3.915752 10 H 2.736713 2.157141 1.085733 2.136711 3.223428 11 H 2.749610 2.167414 1.084760 2.138925 2.636257 12 H 4.262006 2.873459 2.199046 1.076971 2.072323 13 H 5.793570 4.418804 3.486206 2.091231 1.073018 14 H 4.921962 3.832405 2.764343 2.092518 1.074736 15 H 2.091616 3.487027 4.432456 5.804130 6.861957 16 H 2.093172 2.767308 3.861743 4.942787 6.149452 6 7 8 9 10 6 C 0.000000 7 H 2.071503 0.000000 8 H 3.212407 2.532612 0.000000 9 H 2.636983 3.074498 1.752686 0.000000 10 H 3.470963 3.150889 3.041710 2.502203 0.000000 11 H 3.936778 2.644122 2.490824 3.058207 1.751502 12 H 5.031372 4.862629 3.193591 2.666029 2.521689 13 H 6.860734 6.037641 4.256232 4.624143 4.125332 14 H 6.143651 4.867202 3.631589 4.448232 3.543352 15 H 1.073015 2.413704 4.115216 3.707506 4.273549 16 H 1.074671 3.041661 3.528188 2.449880 3.681682 11 12 13 14 15 11 H 0.000000 12 H 3.074094 0.000000 13 H 3.706617 2.414990 0.000000 14 H 2.448110 3.042073 1.824879 0.000000 15 H 4.643753 6.051484 7.815232 6.959340 0.000000 16 H 4.479252 4.894382 6.962453 6.518260 1.824504 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.868451 -0.445772 -0.167370 2 6 0 -0.544445 0.190490 -0.510291 3 6 0 0.548506 -0.195922 0.520276 4 6 0 1.872996 0.446519 0.188303 5 6 0 2.958900 -0.208094 -0.164520 6 6 0 -2.966688 0.213830 0.136103 7 1 0 -1.879181 -1.522495 -0.169882 8 1 0 -0.220502 -0.139428 -1.492771 9 1 0 -0.647524 1.269807 -0.542184 10 1 0 0.221598 0.123453 1.505135 11 1 0 0.654728 -1.275209 0.543937 12 1 0 1.890559 1.522388 0.233731 13 1 0 3.871833 0.300114 -0.408746 14 1 0 2.981823 -1.281341 -0.216218 15 1 0 -3.880757 -0.291563 0.381899 16 1 0 -2.997491 1.287968 0.150089 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0572979 1.3602776 1.3423756 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 213.0494853082 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=4687201. SCF Done: E(RHF) = -231.692511248 A.U. after 12 cycles Convg = 0.5934D-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 0.000281084 -0.000254137 -0.001136165 2 6 -0.000061720 -0.000216626 -0.000260961 3 6 0.000169779 0.001181610 0.000937841 4 6 -0.000157359 -0.000838517 -0.000273636 5 6 -0.000101604 0.000627107 -0.000109645 6 6 0.000045846 0.000055075 0.000893571 7 1 -0.000211427 -0.000054519 0.000108987 8 1 0.000078931 0.000083155 0.000167299 9 1 0.000019221 0.000034702 -0.000109973 10 1 0.000076991 -0.000139865 -0.000358780 11 1 -0.000060236 -0.000095832 0.000207381 12 1 -0.000017074 -0.000041201 -0.000066908 13 1 0.000035505 0.000034501 0.000306117 14 1 0.000026292 -0.000402370 -0.000077639 15 1 -0.000090904 0.000078187 -0.000231965 16 1 -0.000033326 -0.000051269 0.000004476 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181610 RMS 0.000369330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000636356 RMS 0.000207137 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 Update second derivatives using D2CorX and points 17 16 18 DE= -2.95D-04 DEPred=-3.58D-04 R= 8.26D-01 SS= 1.41D+00 RLast= 2.16D-01 DXNew= 1.7881D+00 6.4905D-01 Trust test= 8.26D-01 RLast= 2.16D-01 DXMaxT set to 1.06D+00 ITU= 1 -1 1 0 0 1 1 1 1 1 1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00070 0.00185 0.00440 0.01760 0.01835 Eigenvalues --- 0.02921 0.02944 0.03265 0.03371 0.04347 Eigenvalues --- 0.04556 0.05598 0.05778 0.08992 0.09258 Eigenvalues --- 0.12716 0.12890 0.14065 0.15905 0.16007 Eigenvalues --- 0.16035 0.16138 0.16265 0.21002 0.21708 Eigenvalues --- 0.22749 0.25850 0.30326 0.31938 0.32294 Eigenvalues --- 0.32331 0.32391 0.33075 0.33630 0.33660 Eigenvalues --- 0.33697 0.33705 0.33970 0.36062 0.40838 Eigenvalues --- 0.57846 0.59607 RFO step: Lambda=-8.71346892D-05 EMin= 6.96045294D-04 Quartic linear search produced a step of 0.00532. Iteration 1 RMS(Cart)= 0.06077868 RMS(Int)= 0.00169623 Iteration 2 RMS(Cart)= 0.00250161 RMS(Int)= 0.00000642 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000592 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85055 0.00025 0.00006 -0.00243 -0.00237 2.84818 R2 2.48791 -0.00057 0.00002 -0.00161 -0.00159 2.48632 R3 2.03482 0.00019 -0.00002 0.00082 0.00080 2.03562 R4 2.93116 0.00063 0.00009 0.00042 0.00051 2.93167 R5 2.05194 -0.00007 -0.00001 -0.00048 -0.00050 2.05145 R6 2.04978 0.00002 -0.00002 0.00065 0.00063 2.05041 R7 2.85168 -0.00008 0.00004 -0.00276 -0.00272 2.84896 R8 2.05174 0.00001 -0.00002 0.00042 0.00040 2.05214 R9 2.04990 0.00005 -0.00002 0.00080 0.00078 2.05068 R10 2.48712 0.00006 -0.00001 0.00027 0.00026 2.48738 R11 2.03518 -0.00002 -0.00001 0.00037 0.00036 2.03554 R12 2.02771 0.00027 -0.00002 0.00154 0.00152 2.02923 R13 2.03096 -0.00007 0.00000 -0.00010 -0.00010 2.03085 R14 2.02770 0.00026 -0.00002 0.00139 0.00137 2.02907 R15 2.03083 -0.00003 -0.00001 0.00043 0.00042 2.03125 A1 2.18127 -0.00038 0.00004 -0.00315 -0.00314 2.17814 A2 2.01528 0.00005 -0.00003 0.00069 0.00064 2.01592 A3 2.08657 0.00033 -0.00001 0.00234 0.00231 2.08888 A4 1.94158 0.00064 -0.00006 -0.00328 -0.00334 1.93824 A5 1.91707 -0.00004 0.00002 0.00415 0.00416 1.92123 A6 1.92088 -0.00028 0.00003 -0.00006 -0.00003 1.92085 A7 1.89152 -0.00023 -0.00004 -0.00036 -0.00039 1.89113 A8 1.91175 -0.00019 -0.00002 -0.00048 -0.00050 1.91124 A9 1.87976 0.00010 0.00008 0.00013 0.00021 1.87998 A10 1.94575 -0.00038 -0.00001 -0.00227 -0.00229 1.94347 A11 1.89361 -0.00022 -0.00002 -0.00290 -0.00292 1.89070 A12 1.90854 0.00026 -0.00004 0.00145 0.00141 1.90995 A13 1.91622 0.00043 0.00004 0.00355 0.00359 1.91981 A14 1.92030 -0.00011 0.00003 -0.00118 -0.00115 1.91915 A15 1.87797 0.00004 0.00000 0.00146 0.00146 1.87943 A16 2.17900 -0.00007 -0.00003 0.00151 0.00147 2.18047 A17 2.01565 -0.00001 0.00002 -0.00173 -0.00172 2.01393 A18 2.08831 0.00008 0.00001 0.00038 0.00038 2.08869 A19 2.12637 0.00008 0.00000 0.00104 0.00103 2.12740 A20 2.12608 0.00001 0.00000 0.00027 0.00026 2.12634 A21 2.03071 -0.00009 0.00000 -0.00125 -0.00126 2.02945 A22 2.12638 0.00003 0.00000 0.00090 0.00090 2.12728 A23 2.12665 -0.00004 -0.00001 -0.00012 -0.00013 2.12653 A24 2.03015 0.00001 0.00000 -0.00079 -0.00079 2.02937 D1 2.04942 -0.00016 -0.00040 -0.12109 -0.12149 1.92793 D2 -2.13953 -0.00007 -0.00048 -0.12091 -0.12140 -2.26093 D3 -0.07277 -0.00015 -0.00036 -0.11825 -0.11861 -0.19138 D4 -1.08036 -0.00008 -0.00031 -0.10879 -0.10910 -1.18946 D5 1.01387 0.00001 -0.00039 -0.10861 -0.10901 0.90486 D6 3.08063 -0.00007 -0.00026 -0.10595 -0.10622 2.97441 D7 -3.13088 0.00004 0.00013 0.01011 0.01024 -3.12064 D8 0.01211 0.00009 0.00017 0.01391 0.01409 0.02620 D9 -0.00154 -0.00005 0.00003 -0.00267 -0.00264 -0.00418 D10 3.14145 0.00000 0.00007 0.00114 0.00120 -3.14053 D11 -3.13385 -0.00006 -0.00009 -0.01487 -0.01497 3.13437 D12 -1.02164 0.00009 -0.00006 -0.01379 -0.01385 -1.03549 D13 1.02199 0.00016 -0.00010 -0.01288 -0.01298 1.00902 D14 1.04003 -0.00025 -0.00005 -0.01774 -0.01779 1.02224 D15 -3.13094 -0.00010 -0.00002 -0.01667 -0.01668 3.13557 D16 -1.08731 -0.00003 -0.00005 -0.01575 -0.01580 -1.10311 D17 -1.00634 -0.00012 -0.00011 -0.01743 -0.01755 -1.02388 D18 1.10587 0.00002 -0.00008 -0.01636 -0.01643 1.08944 D19 -3.13368 0.00009 -0.00011 -0.01544 -0.01556 3.13395 D20 -2.00016 -0.00013 0.00024 -0.01897 -0.01873 -2.01888 D21 1.11869 0.00000 0.00006 -0.01054 -0.01048 1.10820 D22 2.18406 0.00011 0.00025 -0.01623 -0.01597 2.16809 D23 -0.98028 0.00024 0.00007 -0.00780 -0.00773 -0.98801 D24 0.12037 -0.00014 0.00020 -0.01945 -0.01925 0.10112 D25 -3.04398 -0.00001 0.00002 -0.01103 -0.01101 -3.05498 D26 3.12067 0.00018 -0.00024 0.00968 0.00945 3.13011 D27 -0.02952 0.00041 -0.00030 0.01800 0.01770 -0.01181 D28 0.00271 0.00005 -0.00005 0.00095 0.00090 0.00361 D29 3.13571 0.00028 -0.00011 0.00927 0.00916 -3.13832 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.256675 0.001800 NO RMS Displacement 0.061041 0.001200 NO Predicted change in Energy=-4.714617D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386503 -0.053287 -1.884189 2 6 0 0.127137 -0.527457 -0.548912 3 6 0 -0.113193 0.539413 0.551445 4 6 0 0.389176 0.067782 1.892364 5 6 0 -0.368786 -0.156315 2.944898 6 6 0 0.372713 0.269908 -2.908990 7 1 0 -1.456976 0.036635 -1.964002 8 1 0 -0.381987 -1.440623 -0.256677 9 1 0 1.187603 -0.747338 -0.614902 10 1 0 0.401362 1.450762 0.261691 11 1 0 -1.173177 0.764074 0.611108 12 1 0 1.451270 -0.100647 1.954482 13 1 0 0.040497 -0.502312 3.875419 14 1 0 -1.432162 -0.002746 2.920634 15 1 0 -0.043216 0.620908 -3.834582 16 1 0 1.444034 0.192697 -2.867708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507192 0.000000 3 C 2.521568 1.551373 0.000000 4 C 3.857290 2.526420 1.507605 0.000000 5 C 4.830218 3.548294 2.505590 1.316265 0.000000 6 C 1.315706 2.503212 3.504761 4.805635 5.916037 7 H 1.077204 2.197748 2.895862 4.275606 5.031768 8 H 2.138578 1.085578 2.155425 2.736486 3.449595 9 H 2.137897 1.085030 2.169831 2.754685 3.929864 10 H 2.736365 2.155371 1.085947 2.138194 3.221090 11 H 2.741066 2.168989 1.085172 2.137144 2.634527 12 H 4.256177 2.863996 2.196755 1.077159 2.072831 13 H 5.792843 4.425250 3.486777 2.092628 1.073823 14 H 4.917548 3.839854 2.765262 2.092746 1.074681 15 H 2.091989 3.484737 4.387342 5.769819 6.831648 16 H 2.092530 2.762183 3.773032 4.877152 6.098730 6 7 8 9 10 6 C 0.000000 7 H 2.072482 0.000000 8 H 3.245035 2.500570 0.000000 9 H 2.638499 3.070583 1.752878 0.000000 10 H 3.383556 3.225970 3.040139 2.493638 0.000000 11 H 3.876218 2.690892 2.497943 3.059534 1.752942 12 H 4.995394 4.881727 3.169479 2.662605 2.524821 13 H 6.836293 6.052415 4.258303 4.640999 4.123561 14 H 6.108718 4.884858 3.642206 4.462914 3.541818 15 H 1.073740 2.416436 4.143196 3.708551 4.203065 16 H 1.074892 3.042515 3.580442 2.454497 3.530301 11 12 13 14 15 11 H 0.000000 12 H 3.072478 0.000000 13 H 3.705734 2.416943 0.000000 14 H 2.447243 3.042567 1.824803 0.000000 15 H 4.589277 6.022241 7.791838 6.924670 0.000000 16 H 4.390720 4.831109 6.922623 6.466498 1.824862 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869293 0.461273 0.176657 2 6 0 -0.544452 -0.147817 0.558016 3 6 0 0.531946 0.138264 -0.521929 4 6 0 1.862849 -0.459624 -0.142325 5 6 0 2.954948 0.230694 0.109335 6 6 0 -2.936837 -0.222792 -0.174748 7 1 0 -1.903504 1.537921 0.182033 8 1 0 -0.201325 0.266652 1.500862 9 1 0 -0.651338 -1.219719 0.687982 10 1 0 0.191106 -0.281872 -1.463520 11 1 0 0.632343 1.210373 -0.656476 12 1 0 1.882208 -1.534055 -0.068195 13 1 0 3.876365 -0.246225 0.386169 14 1 0 2.973906 1.303501 0.048792 15 1 0 -3.853187 0.260970 -0.456163 16 1 0 -2.941533 -1.297543 -0.191510 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7295843 1.3711903 1.3550818 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 213.3082866774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=4687201. SCF Done: E(RHF) = -231.692491412 A.U. after 13 cycles Convg = 0.3780D-08 -V/T = 2.0017 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 -0.000889941 -0.000074982 -0.000623902 2 6 0.000198006 -0.000675455 0.000073387 3 6 -0.000582793 0.000525803 0.000470396 4 6 0.000620985 0.000178315 0.000857602 5 6 0.000039029 -0.000377960 -0.000005673 6 6 0.000346436 -0.000050239 -0.000889297 7 1 0.000249704 0.000170924 -0.000000941 8 1 0.000150568 0.000038926 -0.000170092 9 1 -0.000129212 0.000276789 0.000143874 10 1 -0.000107856 -0.000261634 0.000077987 11 1 0.000259307 -0.000028618 -0.000109382 12 1 -0.000089095 0.000043416 0.000193499 13 1 -0.000071615 0.000044056 -0.000348194 14 1 0.000037770 0.000221700 0.000028162 15 1 0.000095200 0.000000913 0.000266116 16 1 -0.000126492 -0.000031955 0.000036456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889941 RMS 0.000338066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001188774 RMS 0.000293369 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 16 18 19 DE= 1.98D-05 DEPred=-4.71D-05 R=-4.21D-01 Trust test=-4.21D-01 RLast= 2.88D-01 DXMaxT set to 5.32D-01 ITU= -1 1 -1 1 0 0 1 1 1 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00179 0.00205 0.00433 0.01756 0.01773 Eigenvalues --- 0.02833 0.02932 0.03166 0.03334 0.04369 Eigenvalues --- 0.04520 0.05457 0.05683 0.08473 0.09207 Eigenvalues --- 0.12700 0.12767 0.14118 0.15837 0.16006 Eigenvalues --- 0.16037 0.16149 0.16269 0.20295 0.21339 Eigenvalues --- 0.22676 0.25194 0.29501 0.31860 0.32289 Eigenvalues --- 0.32331 0.32389 0.33045 0.33626 0.33646 Eigenvalues --- 0.33694 0.33721 0.33971 0.35689 0.39134 Eigenvalues --- 0.58026 0.59413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-1.39130978D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40666 0.59334 Iteration 1 RMS(Cart)= 0.04028707 RMS(Int)= 0.00069211 Iteration 2 RMS(Cart)= 0.00099757 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84818 0.00119 0.00141 0.00235 0.00376 2.85194 R2 2.48632 0.00062 0.00094 -0.00015 0.00079 2.48712 R3 2.03562 -0.00023 -0.00048 -0.00018 -0.00065 2.03497 R4 2.93167 0.00105 -0.00030 0.00391 0.00361 2.93528 R5 2.05145 -0.00015 0.00029 -0.00056 -0.00026 2.05119 R6 2.05041 -0.00019 -0.00037 -0.00058 -0.00096 2.04945 R7 2.84896 0.00079 0.00161 0.00136 0.00297 2.85193 R8 2.05214 -0.00029 -0.00024 -0.00076 -0.00100 2.05114 R9 2.05068 -0.00027 -0.00046 -0.00047 -0.00093 2.04975 R10 2.48738 -0.00024 -0.00016 -0.00023 -0.00039 2.48700 R11 2.03554 -0.00008 -0.00021 -0.00042 -0.00063 2.03490 R12 2.02923 -0.00034 -0.00090 -0.00016 -0.00107 2.02816 R13 2.03085 -0.00001 0.00006 -0.00026 -0.00020 2.03065 R14 2.02907 -0.00027 -0.00081 -0.00008 -0.00089 2.02818 R15 2.03125 -0.00012 -0.00025 -0.00042 -0.00067 2.03058 A1 2.17814 -0.00004 0.00186 -0.00100 0.00087 2.17901 A2 2.01592 0.00010 -0.00038 -0.00030 -0.00067 2.01525 A3 2.08888 -0.00006 -0.00137 0.00123 -0.00013 2.08875 A4 1.93824 0.00086 0.00198 0.00266 0.00465 1.94289 A5 1.92123 -0.00029 -0.00247 0.00072 -0.00175 1.91948 A6 1.92085 -0.00020 0.00002 -0.00156 -0.00154 1.91931 A7 1.89113 -0.00017 0.00023 -0.00098 -0.00075 1.89038 A8 1.91124 -0.00037 0.00030 -0.00200 -0.00170 1.90954 A9 1.87998 0.00014 -0.00013 0.00112 0.00099 1.88097 A10 1.94347 0.00036 0.00136 -0.00182 -0.00046 1.94301 A11 1.89070 -0.00009 0.00173 -0.00190 -0.00017 1.89053 A12 1.90995 -0.00017 -0.00084 -0.00037 -0.00121 1.90874 A13 1.91981 -0.00015 -0.00213 0.00319 0.00106 1.92087 A14 1.91915 -0.00001 0.00068 -0.00047 0.00021 1.91936 A15 1.87943 0.00005 -0.00087 0.00145 0.00059 1.88002 A16 2.18047 -0.00030 -0.00087 -0.00153 -0.00239 2.17808 A17 2.01393 0.00034 0.00102 0.00111 0.00213 2.01606 A18 2.08869 -0.00003 -0.00023 0.00043 0.00020 2.08890 A19 2.12740 -0.00007 -0.00061 0.00023 -0.00038 2.12702 A20 2.12634 0.00000 -0.00015 -0.00005 -0.00020 2.12613 A21 2.02945 0.00008 0.00075 -0.00018 0.00058 2.03003 A22 2.12728 0.00002 -0.00054 0.00007 -0.00046 2.12682 A23 2.12653 -0.00006 0.00007 -0.00042 -0.00035 2.12618 A24 2.02937 0.00004 0.00047 0.00035 0.00082 2.03018 D1 1.92793 0.00010 0.07208 -0.00036 0.07173 1.99966 D2 -2.26093 0.00025 0.07203 0.00060 0.07263 -2.18830 D3 -0.19138 0.00012 0.07037 0.00146 0.07183 -0.11955 D4 -1.18946 0.00009 0.06473 0.00355 0.06828 -1.12118 D5 0.90486 0.00024 0.06468 0.00450 0.06919 0.97405 D6 2.97441 0.00011 0.06302 0.00536 0.06838 3.04279 D7 -3.12064 0.00008 -0.00608 0.00317 -0.00291 -3.12355 D8 0.02620 0.00002 -0.00836 0.00397 -0.00439 0.02180 D9 -0.00418 0.00009 0.00157 -0.00091 0.00066 -0.00352 D10 -3.14053 0.00003 -0.00071 -0.00011 -0.00082 -3.14135 D11 3.13437 0.00005 0.00888 -0.00265 0.00624 3.14061 D12 -1.03549 0.00003 0.00822 -0.00106 0.00716 -1.02834 D13 1.00902 -0.00006 0.00770 -0.00061 0.00709 1.01611 D14 1.02224 -0.00001 0.01056 -0.00454 0.00602 1.02826 D15 3.13557 -0.00003 0.00990 -0.00296 0.00694 -3.14068 D16 -1.10311 -0.00012 0.00938 -0.00251 0.00687 -1.09624 D17 -1.02388 0.00012 0.01041 -0.00421 0.00620 -1.01769 D18 1.08944 0.00010 0.00975 -0.00263 0.00712 1.09656 D19 3.13395 0.00001 0.00923 -0.00217 0.00705 3.14100 D20 -2.01888 0.00006 0.01111 0.00919 0.02030 -1.99858 D21 1.10820 -0.00001 0.00622 0.00970 0.01592 1.12412 D22 2.16809 0.00004 0.00948 0.01064 0.02011 2.18820 D23 -0.98801 -0.00003 0.00459 0.01114 0.01573 -0.97228 D24 0.10112 0.00008 0.01142 0.00720 0.01862 0.11973 D25 -3.05498 0.00001 0.00653 0.00770 0.01423 -3.04075 D26 3.13011 -0.00010 -0.00560 -0.00040 -0.00601 3.12411 D27 -0.01181 -0.00023 -0.01050 0.00299 -0.00751 -0.01933 D28 0.00361 -0.00003 -0.00053 -0.00093 -0.00147 0.00214 D29 -3.13832 -0.00016 -0.00543 0.00246 -0.00297 -3.14129 Item Value Threshold Converged? Maximum Force 0.001189 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.168141 0.001800 NO RMS Displacement 0.040209 0.001200 NO Predicted change in Energy=-4.479670D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381137 -0.028023 -1.883952 2 6 0 0.131373 -0.502705 -0.546179 3 6 0 -0.122196 0.554522 0.563175 4 6 0 0.389023 0.079419 1.901290 5 6 0 -0.368872 -0.182485 2.944850 6 6 0 0.374767 0.233544 -2.929122 7 1 0 -1.446660 0.114226 -1.947602 8 1 0 -0.370309 -1.422322 -0.261925 9 1 0 1.193809 -0.711110 -0.609332 10 1 0 0.378651 1.474471 0.278612 11 1 0 -1.184871 0.762829 0.625290 12 1 0 1.454593 -0.061091 1.967378 13 1 0 0.043983 -0.533712 3.871173 14 1 0 -1.435461 -0.054764 2.916776 15 1 0 -0.040035 0.584932 -3.854523 16 1 0 1.441133 0.103720 -2.903829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509180 0.000000 3 C 2.528802 1.553285 0.000000 4 C 3.864291 2.528904 1.509178 0.000000 5 C 4.831288 3.541197 2.505276 1.316061 0.000000 6 C 1.316126 2.505936 3.542052 4.832891 5.935455 7 H 1.076859 2.198813 2.872641 4.264377 5.018541 8 H 2.138962 1.085440 2.156447 2.740677 3.438111 9 H 2.138157 1.084524 2.169900 2.752424 3.918371 10 H 2.740702 2.156537 1.085416 2.139944 3.226937 11 H 2.750951 2.169427 1.084680 2.138310 2.634356 12 H 4.266584 2.874701 2.199325 1.076824 2.072489 13 H 5.792920 4.418326 3.486363 2.091751 1.073259 14 H 4.915211 3.827228 2.763210 2.092357 1.074576 15 H 2.091701 3.486757 4.418566 5.793878 6.850441 16 H 2.092408 2.764369 3.829796 4.919013 6.129036 6 7 8 9 10 6 C 0.000000 7 H 2.072489 0.000000 8 H 3.226603 2.522106 0.000000 9 H 2.635265 3.073145 1.752992 0.000000 10 H 3.439400 3.184031 3.040482 2.495934 0.000000 11 H 3.917455 2.666269 2.495104 3.058579 1.752491 12 H 5.022803 4.875969 3.186379 2.670200 2.523397 13 H 6.851431 6.041522 4.247796 4.629093 4.129322 14 H 6.126545 4.867325 3.620622 4.447166 3.548164 15 H 1.073267 2.415885 4.128548 3.705855 4.248457 16 H 1.074537 3.042010 3.548209 2.447413 3.624328 11 12 13 14 15 11 H 0.000000 12 H 3.073567 0.000000 13 H 3.704978 2.416118 0.000000 14 H 2.445845 3.042007 1.824561 0.000000 15 H 4.627205 6.045312 7.806716 6.943119 0.000000 16 H 4.448034 4.874013 6.946870 6.494563 1.824621 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869971 -0.454089 -0.169422 2 6 0 -0.543379 0.169698 -0.528125 3 6 0 0.543659 -0.168073 0.528734 4 6 0 1.870666 0.454502 0.169465 5 6 0 2.955589 -0.220000 -0.146772 6 6 0 -2.956399 0.218414 0.146175 7 1 0 -1.888725 -1.530766 -0.163103 8 1 0 -0.208315 -0.199976 -1.492103 9 1 0 -0.649070 1.246319 -0.605003 10 1 0 0.208316 0.200720 1.492925 11 1 0 0.648328 -1.244962 0.605447 12 1 0 1.891799 1.531109 0.164965 13 1 0 3.872185 0.272231 -0.410296 14 1 0 2.972849 -1.294415 -0.153708 15 1 0 -3.871990 -0.275728 0.409650 16 1 0 -2.976362 1.292756 0.150898 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8901220 1.3639904 1.3468928 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 213.0915917574 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=4687201. SCF Done: E(RHF) = -231.692534217 A.U. after 12 cycles Convg = 0.6731D-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 -0.000004877 0.000168484 0.000268583 2 6 -0.000180744 0.000182466 -0.000115299 3 6 0.000005823 -0.000252488 -0.000090292 4 6 -0.000024489 0.000154702 -0.000271536 5 6 -0.000059303 -0.000107418 -0.000027101 6 6 -0.000016820 -0.000115765 0.000088752 7 1 -0.000070426 -0.000025636 -0.000054034 8 1 0.000047958 -0.000099790 -0.000011629 9 1 0.000134511 -0.000091411 0.000022997 10 1 0.000087253 0.000065656 0.000110129 11 1 -0.000049673 0.000037849 0.000050317 12 1 0.000073001 -0.000005394 -0.000000764 13 1 0.000038990 0.000031349 0.000096860 14 1 -0.000056357 0.000034782 0.000019581 15 1 -0.000019441 -0.000017617 -0.000089195 16 1 0.000094594 0.000040231 0.000002631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271536 RMS 0.000102772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000205768 RMS 0.000064197 Search for a local minimum. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 16 18 19 20 DE= -4.28D-05 DEPred=-4.48D-05 R= 9.56D-01 SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.9405D-01 5.3837D-01 Trust test= 9.56D-01 RLast= 1.79D-01 DXMaxT set to 5.38D-01 ITU= 1 -1 1 -1 1 0 0 1 1 1 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00182 0.00212 0.00439 0.01771 0.01891 Eigenvalues --- 0.02920 0.03015 0.03267 0.03384 0.04370 Eigenvalues --- 0.04495 0.05484 0.05806 0.09135 0.09269 Eigenvalues --- 0.12728 0.12940 0.14183 0.15916 0.16005 Eigenvalues --- 0.16050 0.16140 0.16267 0.19493 0.21362 Eigenvalues --- 0.22862 0.25548 0.29850 0.32068 0.32302 Eigenvalues --- 0.32379 0.32410 0.33088 0.33628 0.33643 Eigenvalues --- 0.33695 0.33723 0.34016 0.36517 0.39630 Eigenvalues --- 0.57995 0.59793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-6.95092332D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78353 0.08795 0.12852 Iteration 1 RMS(Cart)= 0.00161863 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000178 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 2.85194 -0.00017 -0.00051 0.00001 -0.00050 2.85144 R2 2.48712 0.00001 0.00003 0.00001 0.00004 2.48716 R3 2.03497 0.00007 0.00004 0.00013 0.00017 2.03513 R4 2.93528 -0.00011 -0.00085 0.00014 -0.00071 2.93457 R5 2.05119 0.00006 0.00012 0.00009 0.00021 2.05139 R6 2.04945 0.00015 0.00013 0.00031 0.00044 2.04989 R7 2.85193 -0.00021 -0.00029 -0.00027 -0.00056 2.85137 R8 2.05114 0.00007 0.00017 0.00005 0.00022 2.05136 R9 2.04975 0.00006 0.00010 0.00007 0.00017 2.04992 R10 2.48700 0.00012 0.00005 0.00010 0.00015 2.48714 R11 2.03490 0.00007 0.00009 0.00012 0.00021 2.03511 R12 2.02816 0.00009 0.00004 0.00017 0.00020 2.02837 R13 2.03065 0.00006 0.00006 0.00008 0.00014 2.03079 R14 2.02818 0.00008 0.00002 0.00018 0.00020 2.02838 R15 2.03058 0.00009 0.00009 0.00012 0.00021 2.03079 A1 2.17901 -0.00015 0.00022 -0.00086 -0.00065 2.17836 A2 2.01525 0.00011 0.00006 0.00057 0.00063 2.01588 A3 2.08875 0.00004 -0.00027 0.00033 0.00006 2.08881 A4 1.94289 -0.00004 -0.00058 0.00098 0.00040 1.94329 A5 1.91948 0.00000 -0.00016 0.00013 -0.00003 1.91945 A6 1.91931 0.00003 0.00034 -0.00036 -0.00002 1.91929 A7 1.89038 0.00006 0.00021 0.00035 0.00057 1.89095 A8 1.90954 0.00000 0.00043 -0.00045 -0.00001 1.90953 A9 1.88097 -0.00005 -0.00024 -0.00071 -0.00095 1.88002 A10 1.94301 0.00002 0.00039 -0.00011 0.00028 1.94329 A11 1.89053 0.00007 0.00041 0.00004 0.00045 1.89098 A12 1.90874 0.00004 0.00008 0.00062 0.00070 1.90944 A13 1.92087 -0.00011 -0.00069 -0.00071 -0.00141 1.91946 A14 1.91936 -0.00001 0.00010 -0.00013 -0.00003 1.91933 A15 1.88002 0.00000 -0.00031 0.00032 0.00000 1.88002 A16 2.17808 0.00001 0.00033 -0.00019 0.00014 2.17822 A17 2.01606 -0.00001 -0.00024 0.00018 -0.00006 2.01600 A18 2.08890 0.00000 -0.00009 0.00003 -0.00007 2.08883 A19 2.12702 -0.00001 -0.00005 -0.00002 -0.00007 2.12695 A20 2.12613 0.00001 0.00001 0.00006 0.00007 2.12621 A21 2.03003 -0.00001 0.00004 -0.00004 0.00000 2.03003 A22 2.12682 0.00001 -0.00002 0.00011 0.00009 2.12691 A23 2.12618 0.00001 0.00009 -0.00003 0.00006 2.12624 A24 2.03018 -0.00002 -0.00008 -0.00007 -0.00015 2.03003 D1 1.99966 0.00001 0.00009 0.00145 0.00154 2.00119 D2 -2.18830 0.00006 -0.00012 0.00261 0.00249 -2.18581 D3 -0.11955 0.00001 -0.00031 0.00160 0.00130 -0.11825 D4 -1.12118 -0.00005 -0.00076 -0.00054 -0.00130 -1.12249 D5 0.97405 0.00000 -0.00097 0.00062 -0.00035 0.97370 D6 3.04279 -0.00005 -0.00115 -0.00039 -0.00154 3.04125 D7 -3.12355 -0.00007 -0.00069 -0.00192 -0.00261 -3.12616 D8 0.02180 -0.00008 -0.00086 -0.00191 -0.00277 0.01903 D9 -0.00352 -0.00001 0.00020 0.00015 0.00035 -0.00318 D10 -3.14135 -0.00001 0.00002 0.00016 0.00018 -3.14117 D11 3.14061 0.00004 0.00057 0.00069 0.00127 -3.14131 D12 -1.02834 -0.00005 0.00023 -0.00023 0.00000 -1.02834 D13 1.01611 0.00002 0.00013 0.00051 0.00064 1.01675 D14 1.02826 0.00002 0.00098 -0.00031 0.00068 1.02893 D15 -3.14068 -0.00006 0.00064 -0.00123 -0.00059 -3.14128 D16 -1.09624 0.00000 0.00054 -0.00049 0.00005 -1.09619 D17 -1.01769 0.00005 0.00091 0.00058 0.00150 -1.01619 D18 1.09656 -0.00003 0.00057 -0.00034 0.00023 1.09679 D19 3.14100 0.00003 0.00047 0.00040 0.00087 -3.14131 D20 -1.99858 -0.00002 -0.00199 -0.00032 -0.00231 -2.00088 D21 1.12412 0.00000 -0.00210 0.00056 -0.00154 1.12258 D22 2.18820 -0.00004 -0.00230 0.00017 -0.00213 2.18607 D23 -0.97228 -0.00003 -0.00241 0.00105 -0.00137 -0.97365 D24 0.11973 0.00003 -0.00156 0.00030 -0.00126 0.11848 D25 -3.04075 0.00005 -0.00167 0.00117 -0.00049 -3.04124 D26 3.12411 0.00006 0.00009 0.00191 0.00200 3.12611 D27 -0.01933 -0.00002 -0.00065 0.00055 -0.00010 -0.01942 D28 0.00214 0.00005 0.00020 0.00100 0.00120 0.00334 D29 -3.14129 -0.00004 -0.00053 -0.00036 -0.00089 3.14100 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.003692 0.001800 NO RMS Displacement 0.001619 0.001200 NO Predicted change in Energy=-1.135278D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381369 -0.026856 -1.884213 2 6 0 0.130438 -0.502227 -0.546714 3 6 0 -0.123416 0.553679 0.563307 4 6 0 0.388725 0.078486 1.900703 5 6 0 -0.368148 -0.182362 2.945369 6 6 0 0.375578 0.233617 -2.928926 7 1 0 -1.447030 0.114358 -1.949323 8 1 0 -0.370689 -1.422660 -0.263703 9 1 0 1.193099 -0.710785 -0.609574 10 1 0 0.377421 1.474210 0.280174 11 1 0 -1.186139 0.761960 0.626289 12 1 0 1.454413 -0.062459 1.965768 13 1 0 0.045830 -0.532086 3.871883 14 1 0 -1.434706 -0.053462 2.918729 15 1 0 -0.038333 0.583435 -3.855445 16 1 0 1.442119 0.104604 -2.902244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508916 0.000000 3 C 2.528619 1.552909 0.000000 4 C 3.863902 2.528595 1.508882 0.000000 5 C 4.832104 3.541970 2.505169 1.316140 0.000000 6 C 1.316146 2.505293 3.542192 4.832138 5.935783 7 H 1.076946 2.199066 2.873720 4.265441 5.020961 8 H 2.138793 1.085551 2.156619 2.741314 3.440420 9 H 2.138086 1.084756 2.169730 2.751628 3.918462 10 H 2.741083 2.156628 1.085532 2.138758 3.225425 11 H 2.751819 2.169673 1.084771 2.138098 2.634195 12 H 4.265409 2.873825 2.199105 1.076935 2.072613 13 H 5.793997 4.419508 3.486289 2.091871 1.073366 14 H 4.917162 3.828885 2.763352 2.092531 1.074649 15 H 2.091861 3.486380 4.419671 5.794014 6.851737 16 H 2.092554 2.763562 3.829179 4.917177 6.128132 6 7 8 9 10 6 C 0.000000 7 H 2.072618 0.000000 8 H 3.225459 2.522350 0.000000 9 H 2.634318 3.073446 1.752662 0.000000 10 H 3.440552 3.185668 3.040941 2.496234 0.000000 11 H 3.918886 2.668564 2.495919 3.058939 1.752660 12 H 5.020914 4.876225 3.186170 2.668520 2.522397 13 H 6.851719 6.044251 4.250845 4.629429 4.127415 14 H 6.128182 4.870960 3.624184 4.448185 3.546767 15 H 1.073374 2.416146 4.127407 3.705011 4.250844 16 H 1.074648 3.042259 3.546930 2.446060 3.624526 11 12 13 14 15 11 H 0.000000 12 H 3.073497 0.000000 13 H 3.704887 2.416181 0.000000 14 H 2.445808 3.042239 1.824711 0.000000 15 H 4.629825 6.044170 7.807886 6.945857 0.000000 16 H 4.448641 4.870893 6.945776 6.494986 1.824722 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870188 -0.454191 0.168908 2 6 0 0.543808 0.169409 0.527611 3 6 0 -0.543902 -0.169637 -0.527596 4 6 0 -1.870158 0.454267 -0.169107 5 6 0 -2.956134 -0.218929 0.146628 6 6 0 2.956203 0.219124 -0.146464 7 1 0 1.890342 -1.530941 0.164916 8 1 0 0.209929 -0.198557 1.492777 9 1 0 0.649227 1.246369 0.603378 10 1 0 -0.209912 0.198025 -1.492818 11 1 0 -0.649454 -1.246618 -0.603085 12 1 0 -1.890258 1.531008 -0.165385 13 1 0 -3.872828 0.274550 0.407904 14 1 0 -2.974808 -1.293393 0.153565 15 1 0 3.872907 -0.274299 -0.407841 16 1 0 2.974831 1.293589 -0.153289 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9022772 1.3639541 1.3467407 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 213.0964865136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692535278 A.U. after 13 cycles Convg = 0.3441D-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 -0.000008545 -0.000032735 0.000014852 2 6 -0.000004231 0.000035117 -0.000032018 3 6 0.000001768 -0.000030014 0.000008232 4 6 -0.000016995 0.000004766 -0.000007438 5 6 0.000016899 0.000037646 0.000024246 6 6 -0.000017819 -0.000009905 -0.000003190 7 1 0.000009759 0.000007441 -0.000005156 8 1 0.000000455 0.000000550 0.000002609 9 1 0.000002507 0.000001115 0.000008568 10 1 0.000007248 0.000009459 -0.000009120 11 1 0.000009516 0.000001274 -0.000001440 12 1 -0.000003435 -0.000004241 -0.000001093 13 1 -0.000005167 -0.000017303 0.000006276 14 1 -0.000004434 -0.000017432 -0.000002053 15 1 0.000008878 0.000010783 -0.000002693 16 1 0.000003596 0.000003477 -0.000000582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037646 RMS 0.000013869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027292 RMS 0.000008685 Search for a local minimum. Step number 21 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 16 18 19 20 21 DE= -1.06D-06 DEPred=-1.14D-06 R= 9.35D-01 SS= 1.41D+00 RLast= 7.99D-03 DXNew= 9.0543D-01 2.3957D-02 Trust test= 9.35D-01 RLast= 7.99D-03 DXMaxT set to 5.38D-01 ITU= 1 1 -1 1 -1 1 0 0 1 1 1 1 1 1 1 0 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00182 0.00211 0.00439 0.01782 0.01932 Eigenvalues --- 0.02914 0.03253 0.03288 0.03451 0.04379 Eigenvalues --- 0.04597 0.05500 0.05764 0.09135 0.09317 Eigenvalues --- 0.12695 0.13069 0.14201 0.15891 0.16007 Eigenvalues --- 0.16050 0.16140 0.16237 0.19675 0.21148 Eigenvalues --- 0.22863 0.25502 0.29870 0.32015 0.32264 Eigenvalues --- 0.32393 0.32590 0.33209 0.33629 0.33673 Eigenvalues --- 0.33699 0.33731 0.34093 0.36483 0.39901 Eigenvalues --- 0.58035 0.59704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-1.38156730D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95066 0.04422 0.00285 0.00227 Iteration 1 RMS(Cart)= 0.00018457 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85144 -0.00001 0.00001 -0.00007 -0.00006 2.85138 R2 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R3 2.03513 -0.00001 -0.00001 0.00000 -0.00001 2.03512 R4 2.93457 0.00000 0.00002 -0.00004 -0.00003 2.93455 R5 2.05139 0.00000 -0.00001 0.00002 0.00001 2.05141 R6 2.04989 0.00000 -0.00002 0.00004 0.00002 2.04992 R7 2.85137 0.00001 0.00002 -0.00001 0.00001 2.85138 R8 2.05136 0.00001 -0.00001 0.00006 0.00005 2.05141 R9 2.04992 -0.00001 -0.00001 -0.00001 -0.00001 2.04991 R10 2.48714 0.00002 -0.00001 0.00004 0.00004 2.48718 R11 2.03511 0.00000 -0.00001 0.00001 0.00001 2.03512 R12 2.02837 0.00001 -0.00001 0.00005 0.00004 2.02841 R13 2.03079 0.00000 -0.00001 0.00002 0.00002 2.03081 R14 2.02838 0.00000 -0.00001 0.00003 0.00002 2.02840 R15 2.03079 0.00000 -0.00001 0.00003 0.00002 2.03081 A1 2.17836 0.00000 0.00003 -0.00007 -0.00003 2.17832 A2 2.01588 0.00001 -0.00003 0.00009 0.00007 2.01595 A3 2.08881 -0.00001 -0.00001 -0.00003 -0.00004 2.08878 A4 1.94329 0.00002 -0.00004 0.00011 0.00008 1.94337 A5 1.91945 -0.00001 0.00000 -0.00003 -0.00003 1.91942 A6 1.91929 0.00000 0.00001 0.00006 0.00007 1.91936 A7 1.89095 -0.00001 -0.00002 0.00000 -0.00002 1.89093 A8 1.90953 -0.00001 0.00001 -0.00007 -0.00005 1.90947 A9 1.88002 0.00000 0.00004 -0.00009 -0.00005 1.87997 A10 1.94329 0.00002 -0.00001 0.00010 0.00009 1.94338 A11 1.89098 -0.00001 -0.00001 -0.00003 -0.00005 1.89093 A12 1.90944 0.00000 -0.00003 0.00007 0.00004 1.90947 A13 1.91946 0.00000 0.00006 -0.00010 -0.00004 1.91942 A14 1.91933 -0.00001 0.00000 -0.00001 -0.00001 1.91933 A15 1.88002 0.00000 -0.00001 -0.00002 -0.00003 1.87999 A16 2.17822 0.00003 0.00000 0.00012 0.00013 2.17835 A17 2.01600 -0.00001 0.00000 -0.00006 -0.00007 2.01593 A18 2.08883 -0.00001 0.00000 -0.00006 -0.00006 2.08877 A19 2.12695 0.00001 0.00000 0.00004 0.00005 2.12699 A20 2.12621 0.00000 0.00000 0.00002 0.00001 2.12622 A21 2.03003 -0.00001 0.00000 -0.00006 -0.00006 2.02997 A22 2.12691 0.00001 0.00000 0.00008 0.00007 2.12698 A23 2.12624 0.00000 0.00000 -0.00001 -0.00001 2.12623 A24 2.03003 -0.00001 0.00000 -0.00007 -0.00006 2.02997 D1 2.00119 0.00000 -0.00017 0.00026 0.00010 2.00129 D2 -2.18581 0.00000 -0.00022 0.00032 0.00010 -2.18571 D3 -0.11825 0.00000 -0.00016 0.00023 0.00007 -0.11819 D4 -1.12249 0.00000 -0.00004 0.00035 0.00031 -1.12217 D5 0.97370 0.00000 -0.00009 0.00041 0.00032 0.97402 D6 3.04125 0.00000 -0.00003 0.00032 0.00028 3.04154 D7 -3.12616 0.00001 0.00012 0.00023 0.00035 -3.12581 D8 0.01903 0.00000 0.00013 -0.00021 -0.00008 0.01895 D9 -0.00318 0.00001 -0.00001 0.00014 0.00013 -0.00305 D10 -3.14117 -0.00001 -0.00001 -0.00030 -0.00030 -3.14147 D11 -3.14131 0.00000 -0.00006 -0.00015 -0.00021 -3.14152 D12 -1.02834 0.00000 -0.00001 -0.00023 -0.00024 -1.02858 D13 1.01675 -0.00001 -0.00004 -0.00024 -0.00028 1.01647 D14 1.02893 0.00000 -0.00002 -0.00018 -0.00021 1.02873 D15 -3.14128 0.00000 0.00003 -0.00027 -0.00024 -3.14151 D16 -1.09619 -0.00001 0.00000 -0.00028 -0.00028 -1.09647 D17 -1.01619 0.00000 -0.00007 -0.00004 -0.00011 -1.01629 D18 1.09679 0.00001 -0.00001 -0.00013 -0.00014 1.09665 D19 -3.14131 0.00000 -0.00004 -0.00014 -0.00018 -3.14149 D20 -2.00088 0.00000 0.00005 -0.00043 -0.00038 -2.00126 D21 1.12258 0.00000 0.00002 -0.00046 -0.00044 1.12214 D22 2.18607 0.00000 0.00004 -0.00038 -0.00034 2.18573 D23 -0.97365 0.00000 0.00000 -0.00041 -0.00041 -0.97406 D24 0.11848 0.00000 0.00001 -0.00029 -0.00028 0.11820 D25 -3.04124 0.00000 -0.00002 -0.00032 -0.00034 -3.04158 D26 3.12611 -0.00001 -0.00009 -0.00028 -0.00037 3.12573 D27 -0.01942 0.00001 0.00000 0.00042 0.00043 -0.01899 D28 0.00334 -0.00001 -0.00005 -0.00025 -0.00030 0.00304 D29 3.14100 0.00002 0.00004 0.00046 0.00049 3.14150 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000700 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-2.677307D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3161 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0769 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5529 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0856 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0848 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5089 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0855 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0848 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3161 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0769 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0734 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0746 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.8106 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.5014 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.6801 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.3422 -DE/DX = 0.0 ! ! A5 A(1,2,8) 109.9763 -DE/DX = 0.0 ! ! A6 A(1,2,9) 109.9674 -DE/DX = 0.0 ! ! A7 A(3,2,8) 108.3434 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.4079 -DE/DX = 0.0 ! ! A9 A(8,2,9) 107.7172 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.3424 -DE/DX = 0.0 ! ! A11 A(2,3,10) 108.3453 -DE/DX = 0.0 ! ! A12 A(2,3,11) 109.4026 -DE/DX = 0.0 ! ! A13 A(4,3,10) 109.977 -DE/DX = 0.0 ! ! A14 A(4,3,11) 109.9698 -DE/DX = 0.0 ! ! A15 A(10,3,11) 107.7173 -DE/DX = 0.0 ! ! A16 A(3,4,5) 124.8028 -DE/DX = 0.0 ! ! A17 A(3,4,12) 115.5081 -DE/DX = 0.0 ! ! A18 A(5,4,12) 119.681 -DE/DX = 0.0 ! ! A19 A(4,5,13) 121.8651 -DE/DX = 0.0 ! ! A20 A(4,5,14) 121.8226 -DE/DX = 0.0 ! ! A21 A(13,5,14) 116.3119 -DE/DX = 0.0 ! ! A22 A(1,6,15) 121.8628 -DE/DX = 0.0 ! ! A23 A(1,6,16) 121.8245 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3124 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 114.66 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -125.2377 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -6.7754 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -64.3137 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 55.7886 -DE/DX = 0.0 ! ! D6 D(7,1,2,9) 174.2509 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) -179.1157 -DE/DX = 0.0 ! ! D8 D(2,1,6,16) 1.0903 -DE/DX = 0.0 ! ! D9 D(7,1,6,15) -0.1819 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -179.9759 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -179.9841 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -58.9195 -DE/DX = 0.0 ! ! D13 D(1,2,3,11) 58.2555 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 58.9535 -DE/DX = 0.0 ! ! D15 D(8,2,3,10) -179.9819 -DE/DX = 0.0 ! ! D16 D(8,2,3,11) -62.8068 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) -58.2233 -DE/DX = 0.0 ! ! D18 D(9,2,3,10) 62.8413 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) -179.9837 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -114.6422 -DE/DX = 0.0 ! ! D21 D(2,3,4,12) 64.3192 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 125.2526 -DE/DX = 0.0 ! ! D23 D(10,3,4,12) -55.786 -DE/DX = 0.0 ! ! D24 D(11,3,4,5) 6.7883 -DE/DX = 0.0 ! ! D25 D(11,3,4,12) -174.2504 -DE/DX = 0.0 ! ! D26 D(3,4,5,13) 179.1126 -DE/DX = 0.0 ! ! D27 D(3,4,5,14) -1.1128 -DE/DX = 0.0 ! ! D28 D(12,4,5,13) 0.1916 -DE/DX = 0.0 ! ! D29 D(12,4,5,14) 179.9662 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381369 -0.026856 -1.884213 2 6 0 0.130438 -0.502227 -0.546714 3 6 0 -0.123416 0.553679 0.563307 4 6 0 0.388725 0.078486 1.900703 5 6 0 -0.368148 -0.182362 2.945369 6 6 0 0.375578 0.233617 -2.928926 7 1 0 -1.447030 0.114358 -1.949323 8 1 0 -0.370689 -1.422660 -0.263703 9 1 0 1.193099 -0.710785 -0.609574 10 1 0 0.377421 1.474210 0.280174 11 1 0 -1.186139 0.761960 0.626289 12 1 0 1.454413 -0.062459 1.965768 13 1 0 0.045830 -0.532086 3.871883 14 1 0 -1.434706 -0.053462 2.918729 15 1 0 -0.038333 0.583435 -3.855445 16 1 0 1.442119 0.104604 -2.902244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508916 0.000000 3 C 2.528619 1.552909 0.000000 4 C 3.863902 2.528595 1.508882 0.000000 5 C 4.832104 3.541970 2.505169 1.316140 0.000000 6 C 1.316146 2.505293 3.542192 4.832138 5.935783 7 H 1.076946 2.199066 2.873720 4.265441 5.020961 8 H 2.138793 1.085551 2.156619 2.741314 3.440420 9 H 2.138086 1.084756 2.169730 2.751628 3.918462 10 H 2.741083 2.156628 1.085532 2.138758 3.225425 11 H 2.751819 2.169673 1.084771 2.138098 2.634195 12 H 4.265409 2.873825 2.199105 1.076935 2.072613 13 H 5.793997 4.419508 3.486289 2.091871 1.073366 14 H 4.917162 3.828885 2.763352 2.092531 1.074649 15 H 2.091861 3.486380 4.419671 5.794014 6.851737 16 H 2.092554 2.763562 3.829179 4.917177 6.128132 6 7 8 9 10 6 C 0.000000 7 H 2.072618 0.000000 8 H 3.225459 2.522350 0.000000 9 H 2.634318 3.073446 1.752662 0.000000 10 H 3.440552 3.185668 3.040941 2.496234 0.000000 11 H 3.918886 2.668564 2.495919 3.058939 1.752660 12 H 5.020914 4.876225 3.186170 2.668520 2.522397 13 H 6.851719 6.044251 4.250845 4.629429 4.127415 14 H 6.128182 4.870960 3.624184 4.448185 3.546767 15 H 1.073374 2.416146 4.127407 3.705011 4.250844 16 H 1.074648 3.042259 3.546930 2.446060 3.624526 11 12 13 14 15 11 H 0.000000 12 H 3.073497 0.000000 13 H 3.704887 2.416181 0.000000 14 H 2.445808 3.042239 1.824711 0.000000 15 H 4.629825 6.044170 7.807886 6.945857 0.000000 16 H 4.448641 4.870893 6.945776 6.494986 1.824722 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870188 -0.454191 0.168908 2 6 0 0.543808 0.169409 0.527611 3 6 0 -0.543902 -0.169637 -0.527596 4 6 0 -1.870158 0.454267 -0.169107 5 6 0 -2.956134 -0.218929 0.146628 6 6 0 2.956203 0.219124 -0.146464 7 1 0 1.890342 -1.530941 0.164916 8 1 0 0.209929 -0.198557 1.492777 9 1 0 0.649227 1.246369 0.603378 10 1 0 -0.209912 0.198025 -1.492818 11 1 0 -0.649454 -1.246618 -0.603085 12 1 0 -1.890258 1.531008 -0.165385 13 1 0 -3.872828 0.274550 0.407904 14 1 0 -2.974808 -1.293393 0.153565 15 1 0 3.872907 -0.274299 -0.407841 16 1 0 2.974831 1.293589 -0.153289 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9022772 1.3639541 1.3467407 ********************************************************************** 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 -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05402 -0.97642 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65916 -0.63805 -0.61328 Alpha occ. eigenvalues -- -0.56626 -0.56535 -0.52796 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46365 -0.37256 -0.35296 Alpha virt. eigenvalues -- 0.18370 0.19660 0.28202 0.28622 0.30480 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34213 0.37389 0.37417 Alpha virt. eigenvalues -- 0.37827 0.39230 0.43782 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60382 0.60432 0.85536 0.90362 0.92873 Alpha virt. eigenvalues -- 0.94062 0.98693 0.99995 1.01560 1.01847 Alpha virt. eigenvalues -- 1.09460 1.10507 1.11893 1.12370 1.12456 Alpha virt. eigenvalues -- 1.19319 1.21508 1.27300 1.30308 1.33137 Alpha virt. eigenvalues -- 1.36148 1.36849 1.39495 1.39599 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62116 1.66278 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81100 1.98569 2.16370 2.22787 Alpha virt. eigenvalues -- 2.52942 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268854 0.273817 -0.082182 0.004461 -0.000055 0.544572 2 C 0.273817 5.462945 0.234606 -0.082185 0.000762 -0.080081 3 C -0.082182 0.234606 5.462941 0.273834 -0.080119 0.000761 4 C 0.004461 -0.082185 0.273834 5.268887 0.544552 -0.000055 5 C -0.000055 0.000762 -0.080119 0.544552 5.195576 0.000000 6 C 0.544572 -0.080081 0.000761 -0.000055 0.000000 5.195554 7 H 0.398238 -0.040155 -0.000137 -0.000032 0.000002 -0.040980 8 H -0.045502 0.382655 -0.049119 0.000962 0.000919 0.000950 9 H -0.049634 0.391651 -0.043495 -0.000106 0.000182 0.001784 10 H 0.000960 -0.049117 0.382654 -0.045504 0.000952 0.000918 11 H -0.000104 -0.043503 0.391654 -0.049629 0.001784 0.000182 12 H -0.000032 -0.000138 -0.040143 0.398242 -0.040975 0.000002 13 H 0.000001 -0.000070 0.002628 -0.051145 0.396011 0.000000 14 H -0.000001 0.000056 -0.001951 -0.054806 0.399807 0.000000 15 H -0.051148 0.002628 -0.000070 0.000001 0.000000 0.396013 16 H -0.054801 -0.001949 0.000056 -0.000001 0.000000 0.399802 7 8 9 10 11 12 1 C 0.398238 -0.045502 -0.049634 0.000960 -0.000104 -0.000032 2 C -0.040155 0.382655 0.391651 -0.049117 -0.043503 -0.000138 3 C -0.000137 -0.049119 -0.043495 0.382654 0.391654 -0.040143 4 C -0.000032 0.000962 -0.000106 -0.045504 -0.049629 0.398242 5 C 0.000002 0.000919 0.000182 0.000952 0.001784 -0.040975 6 C -0.040980 0.000950 0.001784 0.000918 0.000182 0.000002 7 H 0.459318 -0.000553 0.002211 0.000209 0.001403 0.000000 8 H -0.000553 0.500961 -0.022573 0.003366 -0.001046 0.000209 9 H 0.002211 -0.022573 0.499268 -0.001043 0.002813 0.001403 10 H 0.000209 0.003366 -0.001043 0.500957 -0.022573 -0.000553 11 H 0.001403 -0.001046 0.002813 -0.022573 0.499274 0.002210 12 H 0.000000 0.000209 0.001403 -0.000553 0.002210 0.459285 13 H 0.000000 -0.000010 0.000000 -0.000059 0.000055 -0.002115 14 H 0.000000 0.000062 0.000003 0.000058 0.002263 0.002309 15 H -0.002116 -0.000059 0.000055 -0.000010 0.000000 0.000000 16 H 0.002309 0.000057 0.002262 0.000062 0.000003 0.000000 13 14 15 16 1 C 0.000001 -0.000001 -0.051148 -0.054801 2 C -0.000070 0.000056 0.002628 -0.001949 3 C 0.002628 -0.001951 -0.000070 0.000056 4 C -0.051145 -0.054806 0.000001 -0.000001 5 C 0.396011 0.399807 0.000000 0.000000 6 C 0.000000 0.000000 0.396013 0.399802 7 H 0.000000 0.000000 -0.002116 0.002309 8 H -0.000010 0.000062 -0.000059 0.000057 9 H 0.000000 0.000003 0.000055 0.002262 10 H -0.000059 0.000058 -0.000010 0.000062 11 H 0.000055 0.002263 0.000000 0.000003 12 H -0.002115 0.002309 0.000000 0.000000 13 H 0.466152 -0.021665 0.000000 0.000000 14 H -0.021665 0.469523 0.000000 0.000000 15 H 0.000000 0.000000 0.466152 -0.021665 16 H 0.000000 0.000000 -0.021665 0.469519 Mulliken atomic charges: 1 1 C -0.207444 2 C -0.451921 3 C -0.451920 4 C -0.207474 5 C -0.419398 6 C -0.419423 7 H 0.220284 8 H 0.228721 9 H 0.215217 10 H 0.228724 11 H 0.215214 12 H 0.220297 13 H 0.210217 14 H 0.204342 15 H 0.210219 16 H 0.204345 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012839 2 C -0.007983 3 C -0.007982 4 C 0.012823 5 C -0.004839 6 C -0.004858 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8997 YY= -36.1941 ZZ= -42.0927 XY= 0.0381 XZ= -1.6258 YZ= -0.2369 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1625 YY= 2.8681 ZZ= -3.0306 XY= 0.0381 XZ= -1.6258 YZ= -0.2369 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0008 ZZZ= -0.0003 XYY= -0.0005 XXY= 0.0011 XXZ= -0.0008 XZZ= -0.0003 YZZ= -0.0003 YYZ= -0.0001 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0575 YYYY= -93.2278 ZZZZ= -87.8382 XXXY= -3.8911 XXXZ= -36.2077 YYYX= 1.7141 YYYZ= -0.1202 ZZZX= -1.0213 ZZZY= -1.3295 XXYY= -183.1900 XXZZ= -217.8798 YYZZ= -33.4088 XXYZ= 1.2474 YYXZ= -0.6151 ZZXY= 0.2031 N-N= 2.130964865136D+02 E-N=-9.643680735739D+02 KE= 2.312829075911D+02 1|1|UNPC-CHWS-LAP24|FOpt|RHF|3-21G|C6H10|XG208|04-Nov-2010|0||# opt hf /3-21g geom=connectivity||anti hexadiene opt||0,1|C,-0.3813693223,-0.0 268563761,-1.8842132833|C,0.1304375433,-0.5022269272,-0.5467142183|C,- 0.1234158194,0.55367874,0.5633068572|C,0.3887247714,0.0784857754,1.900 7032993|C,-0.3681482286,-0.1823616933,2.9453694885|C,0.3755777637,0.23 36170762,-2.9289264122|H,-1.4470301255,0.1143579597,-1.9493231803|H,-0 .3706890036,-1.4226599886,-0.2637026022|H,1.1930986478,-0.7107850604,- 0.6095739077|H,0.3774214494,1.4742095676,0.2801740488|H,-1.1861390851, 0.7619604428,0.6262894929|H,1.4544125233,-0.0624591408,1.9657677964|H, 0.0458304349,-0.5320861261,3.8718833957|H,-1.4347058522,-0.0534619752, 2.9187290729|H,-0.0383332206,0.5834347626,-3.8554451831|H,1.4421194334 ,0.1046044635,-2.9022442947||Version=IA32W-G09RevB.01|State=1-A|HF=-23 1.6925353|RMSD=3.441e-009|RMSF=1.387e-005|Dipole=-0.0000039,0.0000427, 0.0000427|Quadrupole=2.1194485,-2.1514793,0.0320308,-0.3172988,-0.0973 155,-1.2810038|PG=C01 [X(C6H10)]||@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 2 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 04 15:41:22 2010.