Entering Link 1 = C:\G09W\l1.exe PID= 3744. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 11-Feb-2010 ****************************************** %mem=250MB %chk=D:\Yr3PhysicalComputational\gauche_uk.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.90523 -1.11275 -0.58293 C -1.85467 -0.37521 1.87696 C -1.2228 -0.23844 0.73111 C -0.76056 1.07448 0.15004 C 0.76083 1.07451 -0.15031 C 1.17036 -0.10365 -0.99842 H 2.1653 -1.92819 -1.2305 H -2.16356 -1.33607 2.24204 H -1.00279 -1.1084 0.13587 H -1.29339 1.26378 -0.77827 H 1.03307 2.00053 -0.64578 H 0.81621 -0.08443 -2.01516 H 2.28054 -1.16495 0.42264 H -2.08758 0.4684 2.50052 H 1.29691 1.04039 0.79464 H -0.99607 1.88503 0.83169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3157 estimate D2E/DX2 ! ! R2 R(1,7) 1.0733 estimate D2E/DX2 ! ! R3 R(1,13) 1.0746 estimate D2E/DX2 ! ! R4 R(2,3) 1.3157 estimate D2E/DX2 ! ! R5 R(2,8) 1.0733 estimate D2E/DX2 ! ! R6 R(2,14) 1.0746 estimate D2E/DX2 ! ! R7 R(3,4) 1.5083 estimate D2E/DX2 ! ! R8 R(3,9) 1.0768 estimate D2E/DX2 ! ! R9 R(4,5) 1.5508 estimate D2E/DX2 ! ! R10 R(4,10) 1.087 estimate D2E/DX2 ! ! R11 R(4,16) 1.0849 estimate D2E/DX2 ! ! R12 R(5,6) 1.5083 estimate D2E/DX2 ! ! R13 R(5,11) 1.0849 estimate D2E/DX2 ! ! R14 R(5,15) 1.087 estimate D2E/DX2 ! ! R15 R(6,12) 1.0768 estimate D2E/DX2 ! ! A1 A(6,1,7) 121.8393 estimate D2E/DX2 ! ! A2 A(6,1,13) 121.8612 estimate D2E/DX2 ! ! A3 A(7,1,13) 116.2993 estimate D2E/DX2 ! ! A4 A(3,2,8) 121.8391 estimate D2E/DX2 ! ! A5 A(3,2,14) 121.8614 estimate D2E/DX2 ! ! A6 A(8,2,14) 116.2993 estimate D2E/DX2 ! ! A7 A(2,3,4) 124.9727 estimate D2E/DX2 ! ! A8 A(2,3,9) 119.7075 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.3198 estimate D2E/DX2 ! ! A10 A(3,4,5) 112.0422 estimate D2E/DX2 ! ! A11 A(3,4,10) 109.2914 estimate D2E/DX2 ! ! A12 A(3,4,16) 109.9831 estimate D2E/DX2 ! ! A13 A(5,4,10) 108.3909 estimate D2E/DX2 ! ! A14 A(5,4,16) 109.5506 estimate D2E/DX2 ! ! A15 A(10,4,16) 107.4605 estimate D2E/DX2 ! ! A16 A(4,5,6) 112.0402 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.5509 estimate D2E/DX2 ! ! A18 A(4,5,15) 108.3893 estimate D2E/DX2 ! ! A19 A(6,5,11) 109.985 estimate D2E/DX2 ! ! A20 A(6,5,15) 109.2923 estimate D2E/DX2 ! ! A21 A(11,5,15) 107.4608 estimate D2E/DX2 ! ! A22 A(1,6,5) 124.9726 estimate D2E/DX2 ! ! A23 A(1,6,12) 119.7075 estimate D2E/DX2 ! ! A24 A(5,6,12) 115.3199 estimate D2E/DX2 ! ! D1 D(7,1,6,5) 179.8441 estimate D2E/DX2 ! ! D2 D(7,1,6,12) -0.1147 estimate D2E/DX2 ! ! D3 D(13,1,6,5) -0.3268 estimate D2E/DX2 ! ! D4 D(13,1,6,12) 179.7144 estimate D2E/DX2 ! ! D5 D(8,2,3,4) 179.8368 estimate D2E/DX2 ! ! D6 D(8,2,3,9) -0.1136 estimate D2E/DX2 ! ! D7 D(14,2,3,4) -0.3439 estimate D2E/DX2 ! ! D8 D(14,2,3,9) 179.7058 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 124.003 estimate D2E/DX2 ! ! D10 D(2,3,4,10) -115.8417 estimate D2E/DX2 ! ! D11 D(2,3,4,16) 1.9039 estimate D2E/DX2 ! ! D12 D(9,3,4,5) -56.0447 estimate D2E/DX2 ! ! D13 D(9,3,4,10) 64.1106 estimate D2E/DX2 ! ! D14 D(9,3,4,16) -178.1438 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 52.6771 estimate D2E/DX2 ! ! D16 D(3,4,5,11) 175.0242 estimate D2E/DX2 ! ! D17 D(3,4,5,15) -68.0005 estimate D2E/DX2 ! ! D18 D(10,4,5,6) -68.0016 estimate D2E/DX2 ! ! D19 D(10,4,5,11) 54.3455 estimate D2E/DX2 ! ! D20 D(10,4,5,15) 171.3208 estimate D2E/DX2 ! ! D21 D(16,4,5,6) 175.0229 estimate D2E/DX2 ! ! D22 D(16,4,5,11) -62.63 estimate D2E/DX2 ! ! D23 D(16,4,5,15) 54.3453 estimate D2E/DX2 ! ! D24 D(4,5,6,1) -110.96 estimate D2E/DX2 ! ! D25 D(4,5,6,12) 69.0004 estimate D2E/DX2 ! ! D26 D(11,5,6,1) 126.9404 estimate D2E/DX2 ! ! D27 D(11,5,6,12) -53.0992 estimate D2E/DX2 ! ! D28 D(15,5,6,1) 9.1927 estimate D2E/DX2 ! ! D29 D(15,5,6,12) -170.8469 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 1.905226 -1.112750 -0.582926 2 6 0 -1.854672 -0.375210 1.876962 3 6 0 -1.222797 -0.238442 0.731107 4 6 0 -0.760556 1.074480 0.150043 5 6 0 0.760833 1.074515 -0.150314 6 6 0 1.170361 -0.103646 -0.998420 7 1 0 2.165299 -1.928193 -1.230500 8 1 0 -2.163562 -1.336067 2.242038 9 1 0 -1.002792 -1.108404 0.135866 10 1 0 -1.293386 1.263783 -0.778268 11 1 0 1.033075 2.000531 -0.645779 12 1 0 0.816214 -0.084426 -2.015159 13 1 0 2.280543 -1.164952 0.422640 14 1 0 -2.087584 0.468401 2.500517 15 1 0 1.296914 1.040385 0.794639 16 1 0 -0.996074 1.885033 0.831687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.553223 0.000000 3 C 3.503658 1.315657 0.000000 4 C 3.525282 2.506180 1.508332 0.000000 5 C 2.506176 3.612813 2.536838 1.550754 0.000000 6 C 1.315657 4.182390 2.955780 2.536807 1.508330 7 H 1.073284 5.313026 4.264077 4.413907 3.486486 8 H 4.958359 1.073284 2.091108 3.486489 4.481779 9 H 2.995538 2.072362 1.076823 2.196329 2.820887 10 H 3.989635 3.170423 2.130698 1.086970 2.156378 11 H 3.233747 4.510814 3.463780 2.169796 1.084945 12 H 2.072363 4.729354 3.423925 2.918453 2.196328 13 H 1.074593 4.454070 3.636889 3.786509 2.766406 14 H 5.286794 1.074593 2.092438 2.766417 3.937989 15 H 2.627493 3.620473 2.826372 2.156351 1.086962 16 H 4.405153 2.634101 2.137911 1.084943 2.169790 6 7 8 9 10 6 C 0.000000 7 H 2.091109 0.000000 8 H 4.809830 5.581055 0.000000 9 H 2.649290 3.546239 2.415611 0.000000 10 H 2.826372 4.728184 4.079053 2.558780 0.000000 11 H 2.137934 4.130219 5.448932 3.797525 2.443925 12 H 1.076823 2.415615 5.345035 2.997369 2.792486 13 H 2.092435 1.824470 4.805160 3.296320 4.484852 14 H 4.814977 6.144198 1.824470 3.042148 3.466095 15 H 2.130700 3.696991 4.440426 3.215576 3.038684 16 H 3.463751 5.365407 3.705078 3.073251 1.751085 11 12 13 14 15 11 H 0.000000 12 H 2.503852 0.000000 13 H 3.566227 3.042147 0.000000 14 H 4.688828 5.397128 5.105482 0.000000 15 H 1.751084 3.064513 2.443240 3.833016 0.000000 16 H 2.512706 3.907389 4.495102 2.446065 2.443890 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 2.113058 -1.050064 0.175011 2 6 0 -2.430395 -0.752041 0.182234 3 6 0 -1.284417 -0.360041 -0.331599 4 6 0 -0.709150 1.028347 -0.203092 5 6 0 0.712533 1.014227 0.416146 6 6 0 1.639102 0.075162 -0.315075 7 1 0 2.768851 -1.682816 -0.391998 8 1 0 -2.793632 -1.754232 0.057289 9 1 0 -0.685439 -1.056528 -0.893453 10 1 0 -0.649828 1.485029 -1.187687 11 1 0 1.121655 2.019053 0.409009 12 1 0 1.911809 0.380153 -1.311147 13 1 0 1.867288 -1.385208 1.165983 14 1 0 -3.053191 -0.087538 0.752596 15 1 0 0.631297 0.702525 1.454283 16 1 0 -1.363200 1.646017 0.403377 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3370446 2.1090131 1.7386958 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 219.0637137894 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.691182493 A.U. after 12 cycles Convg = 0.2793D-08 -V/T = 2.0017 ********************************************************************** 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 -- -11.17288 -11.16841 -11.16804 -11.16663 -11.15862 Alpha occ. eigenvalues -- -11.15305 -1.10054 -1.04858 -0.97743 -0.86571 Alpha occ. eigenvalues -- -0.76863 -0.74326 -0.65453 -0.63561 -0.60280 Alpha occ. eigenvalues -- -0.59448 -0.55121 -0.52076 -0.50672 -0.47382 Alpha occ. eigenvalues -- -0.46304 -0.36659 -0.35446 Alpha virt. eigenvalues -- 0.18426 0.19643 0.29077 0.29841 0.30804 Alpha virt. eigenvalues -- 0.31412 0.33191 0.35585 0.36683 0.37615 Alpha virt. eigenvalues -- 0.38050 0.39248 0.44159 0.49275 0.53625 Alpha virt. eigenvalues -- 0.60037 0.60727 0.86140 0.88256 0.94213 Alpha virt. eigenvalues -- 0.94904 0.97078 1.01595 1.02994 1.04237 Alpha virt. eigenvalues -- 1.09480 1.10367 1.11694 1.12061 1.14275 Alpha virt. eigenvalues -- 1.18607 1.19620 1.29072 1.31443 1.34641 Alpha virt. eigenvalues -- 1.35156 1.38779 1.40165 1.40839 1.42815 Alpha virt. eigenvalues -- 1.44279 1.47065 1.61710 1.65149 1.67964 Alpha virt. eigenvalues -- 1.74174 1.77162 2.00668 2.11376 2.30729 Alpha virt. eigenvalues -- 2.50148 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193764 0.000093 -0.000659 0.000069 -0.079364 0.541756 2 C 0.000093 5.194565 0.545440 -0.078823 0.001326 0.000104 3 C -0.000659 0.545440 5.290392 0.269035 -0.087268 -0.007728 4 C 0.000069 -0.078823 0.269035 5.460138 0.246338 -0.088596 5 C -0.079364 0.001326 -0.087268 0.246338 5.447461 0.272257 6 C 0.541756 0.000104 -0.007728 -0.088596 0.272257 5.297874 7 H 0.396060 0.000001 0.000014 -0.000076 0.002600 -0.051935 8 H 0.000002 0.397095 -0.051730 0.002626 -0.000067 0.000002 9 H 0.001761 -0.039124 0.394607 -0.039557 -0.002229 0.004594 10 H 0.000110 0.000366 -0.049803 0.383650 -0.049731 -0.000295 11 H 0.001431 -0.000032 0.003903 -0.043238 0.388439 -0.046571 12 H -0.041502 -0.000002 0.000130 0.000702 -0.040854 0.398038 13 H 0.399357 0.000012 0.000149 0.000015 -0.001783 -0.054195 14 H -0.000002 0.399920 -0.055380 -0.001808 -0.000003 -0.000004 15 H 0.001581 0.000589 0.000553 -0.043489 0.389283 -0.051562 16 H -0.000053 0.001758 -0.049753 0.393585 -0.036927 0.003552 7 8 9 10 11 12 1 C 0.396060 0.000002 0.001761 0.000110 0.001431 -0.041502 2 C 0.000001 0.397095 -0.039124 0.000366 -0.000032 -0.000002 3 C 0.000014 -0.051730 0.394607 -0.049803 0.003903 0.000130 4 C -0.000076 0.002626 -0.039557 0.383650 -0.043238 0.000702 5 C 0.002600 -0.000067 -0.002229 -0.049731 0.388439 -0.040854 6 C -0.051935 0.000002 0.004594 -0.000295 -0.046571 0.398038 7 H 0.466706 0.000000 0.000074 0.000002 -0.000060 -0.002099 8 H 0.000000 0.467650 -0.001956 -0.000068 0.000001 0.000000 9 H 0.000074 -0.001956 0.440151 0.000119 0.000019 0.000077 10 H 0.000002 -0.000068 0.000119 0.517013 -0.001603 0.001295 11 H -0.000060 0.000001 0.000019 -0.001603 0.500648 -0.001000 12 H -0.002099 0.000000 0.000077 0.001295 -0.001000 0.461230 13 H -0.021400 0.000000 0.000035 0.000004 0.000047 0.002298 14 H 0.000000 -0.022005 0.002209 0.000081 -0.000001 0.000000 15 H 0.000064 -0.000006 0.000245 0.003288 -0.022806 0.002335 16 H 0.000001 0.000052 0.002131 -0.023140 -0.001138 -0.000040 13 14 15 16 1 C 0.399357 -0.000002 0.001581 -0.000053 2 C 0.000012 0.399920 0.000589 0.001758 3 C 0.000149 -0.055380 0.000553 -0.049753 4 C 0.000015 -0.001808 -0.043489 0.393585 5 C -0.001783 -0.000003 0.389283 -0.036927 6 C -0.054195 -0.000004 -0.051562 0.003552 7 H -0.021400 0.000000 0.000064 0.000001 8 H 0.000000 -0.022005 -0.000006 0.000052 9 H 0.000035 0.002209 0.000245 0.002131 10 H 0.000004 0.000081 0.003288 -0.023140 11 H 0.000047 -0.000001 -0.022806 -0.001138 12 H 0.002298 0.000000 0.002335 -0.000040 13 H 0.463643 0.000000 0.002331 -0.000001 14 H 0.000000 0.474075 0.000027 0.002327 15 H 0.002331 0.000027 0.497462 -0.002012 16 H -0.000001 0.002327 -0.002012 0.490253 Mulliken atomic charges: 1 1 C -0.414404 2 C -0.423289 3 C -0.201902 4 C -0.460571 5 C -0.449477 6 C -0.217291 7 H 0.210050 8 H 0.208403 9 H 0.236843 10 H 0.218712 11 H 0.221960 12 H 0.219393 13 H 0.209489 14 H 0.200562 15 H 0.222118 16 H 0.219405 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005134 2 C -0.014323 3 C 0.034941 4 C -0.022454 5 C -0.005400 6 C 0.002102 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 743.6112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1812 Y= 0.3045 Z= -0.0745 Tot= 0.3621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3891 YY= -37.3578 ZZ= -38.8652 XY= -0.7762 XZ= -2.1087 YZ= 0.0631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5184 YY= 1.5129 ZZ= 0.0055 XY= -0.7762 XZ= -2.1087 YZ= 0.0631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.1474 YYY= -0.7990 ZZZ= 0.0757 XYY= 0.5753 XXY= -4.6042 XXZ= 1.6222 XZZ= 3.5938 YZZ= 0.6949 YYZ= -0.3483 XYZ= -1.5650 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -715.1922 YYYY= -235.3761 ZZZZ= -88.2827 XXXY= -7.1885 XXXZ= -27.6252 YYYX= 2.2449 YYYZ= 1.5601 ZZZX= -2.7176 ZZZY= -2.2595 XXYY= -141.6372 XXZZ= -133.4873 YYZZ= -54.6657 XXYZ= 2.0478 YYXZ= -0.1438 ZZXY= -3.6523 N-N= 2.190637137894D+02 E-N=-9.763733682647D+02 KE= 2.312951846056D+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 0.001149509 -0.000132233 0.000053335 2 6 0.000443045 0.001263126 0.000983410 3 6 -0.000917424 -0.002027131 -0.000883205 4 6 -0.002310286 0.000672889 -0.002699562 5 6 0.004079748 -0.003179870 0.008806157 6 6 0.001399337 0.002911902 -0.004172816 7 1 -0.000094572 -0.000149061 -0.000161136 8 1 -0.000153763 -0.000090010 -0.000143231 9 1 -0.000806093 0.001663590 0.001628268 10 1 -0.000791259 -0.000507563 -0.000329352 11 1 -0.001114635 0.000284359 -0.000905499 12 1 -0.000492972 -0.000797626 -0.000410979 13 1 -0.000151173 0.000175379 -0.000057898 14 1 -0.000144049 0.000049669 0.000394195 15 1 -0.000569387 -0.000115402 -0.001398332 16 1 0.000473971 -0.000022019 -0.000703355 ------------------------------------------------------------------- Cartesian Forces: Max 0.008806157 RMS 0.001874573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005176169 RMS 0.001517949 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. Eigenvalues --- 0.00230 0.00656 0.00656 0.01724 0.01724 Eigenvalues --- 0.03204 0.03204 0.03204 0.03204 0.04123 Eigenvalues --- 0.04124 0.05420 0.05420 0.09224 0.09225 Eigenvalues --- 0.12759 0.12759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27587 0.31519 0.31519 Eigenvalues --- 0.35165 0.35166 0.35403 0.35404 0.36381 Eigenvalues --- 0.36381 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63026 0.630261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.18311289D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.08460018 RMS(Int)= 0.00150400 Iteration 2 RMS(Cart)= 0.00315931 RMS(Int)= 0.00005703 Iteration 3 RMS(Cart)= 0.00000495 RMS(Int)= 0.00005698 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48623 0.00053 0.00000 0.00042 0.00042 2.48665 R2 2.02821 0.00019 0.00000 0.00025 0.00025 2.02847 R3 2.03069 -0.00012 0.00000 -0.00016 -0.00016 2.03053 R4 2.48623 0.00088 0.00000 0.00070 0.00070 2.48693 R5 2.02821 0.00008 0.00000 0.00010 0.00010 2.02832 R6 2.03069 0.00030 0.00000 0.00041 0.00041 2.03109 R7 2.85034 0.00050 0.00000 0.00079 0.00079 2.85112 R8 2.03490 -0.00241 0.00000 -0.00330 -0.00330 2.03160 R9 2.93050 0.00379 0.00000 0.00682 0.00682 2.93732 R10 2.05408 0.00058 0.00000 0.00082 0.00082 2.05490 R11 2.05025 -0.00056 0.00000 -0.00079 -0.00079 2.04946 R12 2.85033 0.00159 0.00000 0.00251 0.00251 2.85284 R13 2.05025 0.00038 0.00000 0.00053 0.00053 2.05078 R14 2.05406 -0.00149 0.00000 -0.00211 -0.00211 2.05195 R15 2.03490 0.00054 0.00000 0.00073 0.00073 2.03563 A1 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A2 2.12688 -0.00021 0.00000 -0.00065 -0.00065 2.12623 A3 2.02981 0.00021 0.00000 0.00065 0.00065 2.03046 A4 2.12649 -0.00033 0.00000 -0.00101 -0.00101 2.12548 A5 2.12688 0.00046 0.00000 0.00143 0.00143 2.12831 A6 2.02980 -0.00013 0.00000 -0.00041 -0.00041 2.02939 A7 2.18119 -0.00211 0.00000 -0.00476 -0.00476 2.17643 A8 2.08929 0.00054 0.00000 0.00080 0.00080 2.09009 A9 2.01271 0.00157 0.00000 0.00396 0.00396 2.01667 A10 1.95550 0.00495 0.00000 0.01201 0.01195 1.96745 A11 1.90750 -0.00091 0.00000 0.00517 0.00505 1.91254 A12 1.91957 -0.00215 0.00000 -0.01098 -0.01094 1.90862 A13 1.89178 -0.00041 0.00000 0.00601 0.00590 1.89768 A14 1.91202 -0.00225 0.00000 -0.01073 -0.01070 1.90132 A15 1.87554 0.00064 0.00000 -0.00172 -0.00169 1.87385 A16 1.95547 0.00518 0.00000 0.01185 0.01168 1.96715 A17 1.91202 -0.00303 0.00000 -0.01756 -0.01755 1.89447 A18 1.89175 -0.00032 0.00000 0.00982 0.00961 1.90136 A19 1.91960 -0.00275 0.00000 -0.01747 -0.01745 1.90215 A20 1.90751 -0.00027 0.00000 0.01201 0.01179 1.91930 A21 1.87555 0.00108 0.00000 0.00148 0.00160 1.87714 A22 2.18118 -0.00028 0.00000 -0.00062 -0.00062 2.18056 A23 2.08929 -0.00041 0.00000 -0.00139 -0.00139 2.08790 A24 2.01271 0.00069 0.00000 0.00201 0.00201 2.01472 D1 3.13887 -0.00008 0.00000 -0.00110 -0.00110 3.13777 D2 -0.00200 -0.00010 0.00000 -0.00149 -0.00149 -0.00349 D3 -0.00570 0.00003 0.00000 0.00048 0.00048 -0.00522 D4 3.13661 0.00001 0.00000 0.00009 0.00009 3.13670 D5 3.13874 -0.00010 0.00000 -0.00070 -0.00070 3.13804 D6 -0.00198 -0.00023 0.00000 -0.00404 -0.00404 -0.00602 D7 -0.00600 0.00002 0.00000 0.00101 0.00101 -0.00500 D8 3.13646 -0.00011 0.00000 -0.00233 -0.00233 3.13413 D9 2.16426 -0.00133 0.00000 -0.02525 -0.02528 2.13898 D10 -2.02182 0.00070 0.00000 -0.00655 -0.00652 -2.02834 D11 0.03323 -0.00032 0.00000 -0.01199 -0.01199 0.02123 D12 -0.97816 -0.00120 0.00000 -0.02204 -0.02207 -1.00024 D13 1.11894 0.00083 0.00000 -0.00334 -0.00331 1.11563 D14 -3.10920 -0.00019 0.00000 -0.00879 -0.00878 -3.11798 D15 0.91939 0.00353 0.00000 0.12364 0.12371 1.04310 D16 3.05475 0.00140 0.00000 0.09704 0.09709 -3.13134 D17 -1.18683 0.00084 0.00000 0.09467 0.09464 -1.09219 D18 -1.18685 0.00184 0.00000 0.10564 0.10565 -1.08121 D19 0.94851 -0.00029 0.00000 0.07904 0.07903 1.02754 D20 2.99011 -0.00085 0.00000 0.07667 0.07658 3.06669 D21 3.05473 0.00255 0.00000 0.11022 0.11026 -3.11820 D22 -1.09310 0.00042 0.00000 0.08363 0.08364 -1.00946 D23 0.94850 -0.00014 0.00000 0.08125 0.08119 1.02970 D24 -1.93662 -0.00213 0.00000 -0.04192 -0.04198 -1.97860 D25 1.20428 -0.00211 0.00000 -0.04155 -0.04160 1.16268 D26 2.21553 0.00014 0.00000 -0.01526 -0.01529 2.20024 D27 -0.92676 0.00016 0.00000 -0.01488 -0.01491 -0.94167 D28 0.16044 0.00060 0.00000 -0.01395 -0.01387 0.14657 D29 -2.98184 0.00061 0.00000 -0.01358 -0.01349 -2.99533 Item Value Threshold Converged? Maximum Force 0.005176 0.000450 NO RMS Force 0.001518 0.000300 NO Maximum Displacement 0.220614 0.001800 NO RMS Displacement 0.085295 0.001200 NO Predicted change in Energy=-1.342397D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.964851 -1.098634 -0.657792 2 6 0 -1.906008 -0.319630 1.915985 3 6 0 -1.254806 -0.250810 0.774440 4 6 0 -0.771708 1.028476 0.136971 5 6 0 0.762430 1.032840 -0.112913 6 6 0 1.207859 -0.086185 -1.023104 7 1 0 2.249510 -1.870549 -1.347244 8 1 0 -2.231278 -1.256883 2.325635 9 1 0 -1.032518 -1.151908 0.231851 10 1 0 -1.280537 1.177325 -0.812444 11 1 0 1.036479 1.982558 -0.560851 12 1 0 0.861972 -0.019985 -2.041124 13 1 0 2.333000 -1.197295 0.346849 14 1 0 -2.140725 0.557855 2.490563 15 1 0 1.275177 0.960862 0.841532 16 1 0 -1.026655 1.866999 0.775779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.713250 0.000000 3 C 3.624402 1.316026 0.000000 4 C 3.555981 2.503780 1.508748 0.000000 5 C 2.507168 3.614715 2.550371 1.554362 0.000000 6 C 1.315881 4.288229 3.053356 2.550868 1.509660 7 H 1.073418 5.506572 4.405148 4.442408 3.487786 8 H 5.151056 1.073339 2.090905 3.484746 4.489057 9 H 3.127063 2.071709 1.075078 2.197975 2.848477 10 H 3.966919 3.174336 2.135048 1.087406 2.164240 11 H 3.219475 4.482523 3.467119 2.160270 1.085226 12 H 2.072060 4.838409 3.530075 2.917580 2.199170 13 H 1.074510 4.604527 3.735106 3.825874 2.766147 14 H 5.432481 1.074808 2.093769 2.763166 3.928359 15 H 2.639157 3.593612 2.805970 2.165806 1.085843 16 H 4.449631 2.618143 2.130063 1.084526 2.164814 6 7 8 9 10 6 C 0.000000 7 H 2.091425 0.000000 8 H 4.940875 5.826155 0.000000 9 H 2.780281 3.712370 2.414948 0.000000 10 H 2.798740 4.694334 4.083725 2.564642 0.000000 11 H 2.126676 4.115373 5.431759 3.838489 2.465818 12 H 1.077211 2.414812 5.492421 3.168083 2.744731 13 H 2.092195 1.824882 4.975115 3.367787 4.476653 14 H 4.896290 6.316650 1.824466 3.041906 3.468937 15 H 2.139558 3.709037 4.406380 3.187627 3.051912 16 H 3.470441 5.404604 3.689417 3.067522 1.750017 11 12 13 14 15 11 H 0.000000 12 H 2.496366 0.000000 13 H 3.551950 3.041775 0.000000 14 H 4.629852 5.466834 5.262155 0.000000 15 H 1.751432 3.072866 2.453842 3.814460 0.000000 16 H 2.460987 3.881052 4.567402 2.428063 2.474640 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 2.205624 -1.011376 0.157400 2 6 0 -2.498170 -0.714159 0.183958 3 6 0 -1.331037 -0.383356 -0.326233 4 6 0 -0.709352 0.988009 -0.230376 5 6 0 0.691575 0.966545 0.442665 6 6 0 1.682860 0.105345 -0.302159 7 1 0 2.905301 -1.587696 -0.417522 8 1 0 -2.897958 -1.705327 0.084907 9 1 0 -0.751470 -1.119287 -0.853774 10 1 0 -0.611920 1.414366 -1.225955 11 1 0 1.069377 1.982968 0.485825 12 1 0 1.961217 0.460652 -1.280248 13 1 0 1.956416 -1.395690 1.129393 14 1 0 -3.103416 -0.008709 0.723616 15 1 0 0.586601 0.612571 1.463811 16 1 0 -1.363146 1.640101 0.338418 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6809163 1.9936127 1.6833335 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 217.9253368150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.692228630 A.U. after 11 cycles Convg = 0.3642D-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 0.000532166 -0.000525222 0.000224754 2 6 0.000367409 0.000724417 0.000527334 3 6 0.000750786 -0.000928639 -0.000920347 4 6 -0.000540689 0.000823798 -0.000665992 5 6 0.001422297 -0.001583899 0.003685716 6 6 -0.000968800 0.001283217 -0.001176601 7 1 0.000126646 0.000052660 -0.000099006 8 1 0.000011978 -0.000069848 0.000013212 9 1 -0.000059550 0.000212375 0.000213442 10 1 0.000213635 -0.000770782 -0.000219408 11 1 -0.000413228 0.001033549 -0.000084493 12 1 -0.000505566 -0.000295233 0.000073006 13 1 -0.000106302 0.000052336 0.000001871 14 1 -0.000180912 0.000006659 0.000039502 15 1 -0.000829600 -0.000656772 -0.000988130 16 1 0.000179729 0.000641383 -0.000624861 ------------------------------------------------------------------- Cartesian Forces: Max 0.003685716 RMS 0.000825498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001283507 RMS 0.000472304 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.05D-03 DEPred=-1.34D-03 R= 7.79D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 7.79D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00310 0.00653 0.00663 0.01719 0.01723 Eigenvalues --- 0.03202 0.03204 0.03204 0.03208 0.04021 Eigenvalues --- 0.04466 0.05401 0.05637 0.09312 0.09400 Eigenvalues --- 0.12812 0.12832 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.21826 0.21979 Eigenvalues --- 0.22000 0.25747 0.30675 0.31515 0.32803 Eigenvalues --- 0.35061 0.35200 0.35391 0.35551 0.36381 Eigenvalues --- 0.36652 0.36656 0.36816 0.36818 0.37054 Eigenvalues --- 0.62985 0.630491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.23359282D-04 EMin= 3.10325174D-03 Quartic linear search produced a step of 0.53069. Iteration 1 RMS(Cart)= 0.10007216 RMS(Int)= 0.00328628 Iteration 2 RMS(Cart)= 0.00600471 RMS(Int)= 0.00004027 Iteration 3 RMS(Cart)= 0.00001753 RMS(Int)= 0.00003958 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48665 0.00068 0.00022 0.00117 0.00140 2.48805 R2 2.02847 0.00006 0.00013 -0.00001 0.00013 2.02860 R3 2.03053 -0.00004 -0.00008 -0.00001 -0.00009 2.03044 R4 2.48693 0.00037 0.00037 0.00020 0.00057 2.48750 R5 2.02832 0.00006 0.00005 0.00015 0.00021 2.02852 R6 2.03109 0.00007 0.00022 -0.00012 0.00009 2.03119 R7 2.85112 -0.00029 0.00042 -0.00210 -0.00169 2.84944 R8 2.03160 -0.00030 -0.00175 0.00193 0.00018 2.03179 R9 2.93732 -0.00100 0.00362 -0.01178 -0.00816 2.92916 R10 2.05490 -0.00001 0.00044 -0.00084 -0.00040 2.05450 R11 2.04946 0.00009 -0.00042 0.00110 0.00069 2.05014 R12 2.85284 -0.00010 0.00133 -0.00288 -0.00154 2.85130 R13 2.05078 0.00084 0.00028 0.00295 0.00323 2.05401 R14 2.05195 -0.00122 -0.00112 -0.00306 -0.00418 2.04777 R15 2.03563 0.00008 0.00039 -0.00039 0.00000 2.03563 A1 2.12650 0.00002 0.00000 0.00020 0.00019 2.12669 A2 2.12623 -0.00011 -0.00034 -0.00035 -0.00070 2.12553 A3 2.03046 0.00008 0.00034 0.00015 0.00049 2.03095 A4 2.12548 -0.00011 -0.00054 -0.00002 -0.00056 2.12492 A5 2.12831 0.00016 0.00076 0.00010 0.00086 2.12916 A6 2.02939 -0.00005 -0.00022 -0.00008 -0.00030 2.02910 A7 2.17643 -0.00105 -0.00253 -0.00248 -0.00503 2.17139 A8 2.09009 0.00046 0.00042 0.00215 0.00254 2.09263 A9 2.01667 0.00059 0.00210 0.00031 0.00239 2.01906 A10 1.96745 -0.00128 0.00634 -0.02113 -0.01484 1.95261 A11 1.91254 0.00050 0.00268 -0.00036 0.00218 1.91473 A12 1.90862 0.00059 -0.00581 0.01498 0.00918 1.91781 A13 1.89768 0.00028 0.00313 -0.00492 -0.00187 1.89581 A14 1.90132 0.00004 -0.00568 0.00744 0.00182 1.90314 A15 1.87385 -0.00007 -0.00089 0.00514 0.00424 1.87809 A16 1.96715 -0.00109 0.00620 -0.02060 -0.01453 1.95262 A17 1.89447 -0.00048 -0.00931 0.00284 -0.00650 1.88797 A18 1.90136 0.00049 0.00510 -0.00083 0.00419 1.90554 A19 1.90215 0.00036 -0.00926 0.01245 0.00308 1.90523 A20 1.91930 0.00060 0.00626 0.00062 0.00676 1.92606 A21 1.87714 0.00016 0.00085 0.00677 0.00766 1.88481 A22 2.18056 -0.00006 -0.00033 0.00019 -0.00014 2.18042 A23 2.08790 0.00004 -0.00074 0.00160 0.00085 2.08875 A24 2.01472 0.00002 0.00107 -0.00179 -0.00073 2.01399 D1 3.13777 0.00009 -0.00058 0.00371 0.00312 3.14090 D2 -0.00349 0.00018 -0.00079 0.01086 0.01007 0.00658 D3 -0.00522 0.00001 0.00026 -0.00154 -0.00129 -0.00651 D4 3.13670 0.00009 0.00005 0.00561 0.00566 -3.14083 D5 3.13804 0.00011 -0.00037 0.00905 0.00868 -3.13647 D6 -0.00602 -0.00007 -0.00214 -0.00256 -0.00470 -0.01073 D7 -0.00500 0.00021 0.00053 0.01180 0.01233 0.00734 D8 3.13413 0.00003 -0.00124 0.00019 -0.00105 3.13308 D9 2.13898 -0.00025 -0.01342 0.00193 -0.01152 2.12746 D10 -2.02834 -0.00040 -0.00346 -0.01875 -0.02220 -2.05054 D11 0.02123 0.00014 -0.00637 -0.00400 -0.01034 0.01090 D12 -1.00024 -0.00008 -0.01171 0.01310 0.00135 -0.99889 D13 1.11563 -0.00023 -0.00176 -0.00758 -0.00933 1.10630 D14 -3.11798 0.00032 -0.00466 0.00717 0.00253 -3.11545 D15 1.04310 0.00086 0.06565 0.09339 0.15906 1.20216 D16 -3.13134 0.00028 0.05153 0.09783 0.14943 -2.98191 D17 -1.09219 0.00047 0.05022 0.10702 0.15724 -0.93495 D18 -1.08121 0.00087 0.05606 0.11119 0.16721 -0.91400 D19 1.02754 0.00029 0.04194 0.11563 0.15758 1.18511 D20 3.06669 0.00048 0.04064 0.12482 0.16539 -3.05111 D21 -3.11820 0.00078 0.05851 0.10368 0.16219 -2.95601 D22 -1.00946 0.00020 0.04439 0.10812 0.15256 -0.85690 D23 1.02970 0.00039 0.04309 0.11731 0.16037 1.19006 D24 -1.97860 -0.00065 -0.02228 -0.01001 -0.03231 -2.01091 D25 1.16268 -0.00073 -0.02208 -0.01690 -0.03900 1.12369 D26 2.20024 0.00042 -0.00811 -0.00886 -0.01697 2.18327 D27 -0.94167 0.00034 -0.00791 -0.01574 -0.02365 -0.96532 D28 0.14657 -0.00033 -0.00736 -0.02478 -0.03212 0.11445 D29 -2.99533 -0.00041 -0.00716 -0.03166 -0.03880 -3.03414 Item Value Threshold Converged? Maximum Force 0.001284 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.258748 0.001800 NO RMS Displacement 0.101059 0.001200 NO Predicted change in Energy=-4.649871D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.984705 -1.086182 -0.734525 2 6 0 -1.937437 -0.260160 1.946366 3 6 0 -1.250009 -0.261022 0.823797 4 6 0 -0.777280 0.981987 0.113103 5 6 0 0.762795 0.996916 -0.061769 6 6 0 1.227721 -0.053254 -1.040339 7 1 0 2.286466 -1.805461 -1.472056 8 1 0 -2.248767 -1.172414 2.418761 9 1 0 -0.978290 -1.193403 0.362455 10 1 0 -1.238833 1.040401 -0.869518 11 1 0 1.052969 1.978561 -0.427284 12 1 0 0.891482 0.079721 -2.055051 13 1 0 2.338408 -1.251998 0.266409 14 1 0 -2.220222 0.651668 2.440250 15 1 0 1.232146 0.846934 0.903359 16 1 0 -1.078810 1.862743 0.670175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.822104 0.000000 3 C 3.684106 1.316328 0.000000 4 C 3.553077 2.499950 1.507856 0.000000 5 C 2.506982 3.592228 2.533380 1.550043 0.000000 6 C 1.316620 4.356770 3.107623 2.534202 1.508845 7 H 1.073487 5.649329 4.490310 4.434989 3.487663 8 H 5.279483 1.073447 2.090948 3.481778 4.464138 9 H 3.161361 2.073567 1.075175 2.198841 2.829989 10 H 3.864165 3.179420 2.135684 1.087192 2.158903 11 H 3.217946 4.425903 3.447412 2.152902 1.086936 12 H 2.073224 4.912193 3.604144 2.880927 2.197949 13 H 1.074462 4.699878 3.764234 3.836887 2.765478 14 H 5.548038 1.074858 2.094573 2.758045 3.908668 15 H 2.643094 3.515648 2.719373 2.163454 1.083631 16 H 4.478221 2.621569 2.136185 1.084888 2.162616 6 7 8 9 10 6 C 0.000000 7 H 2.092259 0.000000 8 H 5.030295 6.008955 0.000000 9 H 2.852062 3.794559 2.417219 0.000000 10 H 2.703544 4.570526 4.090147 2.564278 0.000000 11 H 2.129471 4.114837 5.378668 3.848513 2.515566 12 H 1.077209 2.416562 5.607495 3.310774 2.620426 13 H 2.092416 1.825179 5.067655 3.318606 4.397962 14 H 4.949720 6.453979 1.824431 3.043667 3.474019 15 H 2.142036 3.713406 4.300112 3.056399 3.047336 16 H 3.452099 5.419405 3.693038 3.073243 1.752858 11 12 13 14 15 11 H 0.000000 12 H 2.506252 0.000000 13 H 3.545430 3.042408 0.000000 14 H 4.549415 5.497050 5.397280 0.000000 15 H 1.755931 3.075200 2.456631 3.784046 0.000000 16 H 2.400482 3.806320 4.641338 2.429546 2.535105 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 2.264161 -0.978088 0.127475 2 6 0 -2.547825 -0.669160 0.172722 3 6 0 -1.349680 -0.407885 -0.305718 4 6 0 -0.694290 0.949555 -0.267642 5 6 0 0.660756 0.915788 0.484251 6 6 0 1.708436 0.143982 -0.279487 7 1 0 3.006290 -1.487406 -0.457514 8 1 0 -2.971843 -1.654251 0.126974 9 1 0 -0.765820 -1.194993 -0.747950 10 1 0 -0.520040 1.301075 -1.281574 11 1 0 0.999408 1.939822 0.618782 12 1 0 1.995185 0.568047 -1.227285 13 1 0 2.003020 -1.431038 1.066149 14 1 0 -3.156968 0.090060 0.628626 15 1 0 0.512648 0.480588 1.465536 16 1 0 -1.351239 1.662942 0.218649 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0494050 1.9303588 1.6583757 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 217.7533719690 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.692622311 A.U. after 11 cycles Convg = 0.5754D-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 0.000192068 0.000065962 -0.000260482 2 6 -0.000066483 -0.000256967 0.000099818 3 6 -0.000338391 0.000176648 0.000487691 4 6 -0.000924419 0.000381229 0.000037207 5 6 0.000889247 0.000445695 -0.000503110 6 6 0.000438108 -0.000272033 0.000259570 7 1 -0.000198268 -0.000119471 0.000054872 8 1 0.000104997 -0.000025066 0.000155915 9 1 -0.000097845 0.000213720 -0.000277535 10 1 -0.000162552 0.000170019 0.000075980 11 1 0.000686210 -0.000391608 0.000100993 12 1 -0.000081340 0.000037995 0.000083929 13 1 0.000092947 0.000088819 -0.000002852 14 1 -0.000073749 -0.000036865 -0.000124941 15 1 0.000183563 0.000116602 -0.000108962 16 1 -0.000644093 -0.000594681 -0.000078092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924419 RMS 0.000321402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002230524 RMS 0.000349052 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 Swaping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -3.94D-04 DEPred=-4.65D-04 R= 8.47D-01 SS= 1.41D+00 RLast= 4.86D-01 DXNew= 8.4853D-01 1.4569D+00 Trust test= 8.47D-01 RLast= 4.86D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00358 0.00623 0.00658 0.01718 0.01724 Eigenvalues --- 0.03199 0.03205 0.03206 0.03229 0.04121 Eigenvalues --- 0.04605 0.05438 0.05669 0.09170 0.09489 Eigenvalues --- 0.12728 0.12807 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16044 0.21937 0.21975 Eigenvalues --- 0.22069 0.25843 0.30872 0.31520 0.33132 Eigenvalues --- 0.35034 0.35197 0.35384 0.35681 0.36382 Eigenvalues --- 0.36655 0.36655 0.36817 0.36818 0.37178 Eigenvalues --- 0.62966 0.630551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.95243030D-05. DIIS coeffs: 0.86386 0.13614 Iteration 1 RMS(Cart)= 0.01494268 RMS(Int)= 0.00010088 Iteration 2 RMS(Cart)= 0.00012726 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48805 -0.00003 -0.00019 0.00019 0.00000 2.48805 R2 2.02860 -0.00001 -0.00002 0.00000 -0.00002 2.02857 R3 2.03044 0.00001 0.00001 0.00002 0.00003 2.03047 R4 2.48750 0.00013 -0.00008 0.00028 0.00021 2.48771 R5 2.02852 0.00006 -0.00003 0.00017 0.00015 2.02867 R6 2.03119 -0.00007 -0.00001 -0.00014 -0.00015 2.03104 R7 2.84944 0.00025 0.00023 0.00045 0.00067 2.85011 R8 2.03179 -0.00009 -0.00002 -0.00027 -0.00030 2.03149 R9 2.92916 0.00223 0.00111 0.00591 0.00702 2.93617 R10 2.05450 0.00001 0.00005 -0.00002 0.00004 2.05453 R11 2.05014 -0.00034 -0.00009 -0.00075 -0.00085 2.04929 R12 2.85130 0.00019 0.00021 0.00034 0.00055 2.85185 R13 2.05401 -0.00020 -0.00044 0.00001 -0.00043 2.05358 R14 2.04777 -0.00003 0.00057 -0.00078 -0.00021 2.04756 R15 2.03563 -0.00005 0.00000 -0.00010 -0.00010 2.03553 A1 2.12669 0.00002 -0.00003 0.00013 0.00011 2.12680 A2 2.12553 -0.00004 0.00010 -0.00033 -0.00023 2.12530 A3 2.03095 0.00002 -0.00007 0.00020 0.00014 2.03109 A4 2.12492 0.00010 0.00008 0.00042 0.00050 2.12542 A5 2.12916 -0.00009 -0.00012 -0.00030 -0.00042 2.12875 A6 2.02910 -0.00001 0.00004 -0.00012 -0.00008 2.02901 A7 2.17139 0.00058 0.00069 0.00138 0.00207 2.17346 A8 2.09263 -0.00002 -0.00035 0.00072 0.00038 2.09301 A9 2.01906 -0.00056 -0.00033 -0.00212 -0.00245 2.01661 A10 1.95261 -0.00011 0.00202 -0.00206 -0.00004 1.95258 A11 1.91473 0.00000 -0.00030 -0.00063 -0.00092 1.91380 A12 1.91781 -0.00041 -0.00125 -0.00197 -0.00323 1.91458 A13 1.89581 0.00006 0.00025 0.00062 0.00088 1.89669 A14 1.90314 0.00066 -0.00025 0.00549 0.00523 1.90838 A15 1.87809 -0.00019 -0.00058 -0.00135 -0.00194 1.87616 A16 1.95262 -0.00008 0.00198 -0.00173 0.00025 1.95287 A17 1.88797 0.00056 0.00088 0.00376 0.00465 1.89262 A18 1.90554 0.00014 -0.00057 0.00181 0.00123 1.90677 A19 1.90523 -0.00026 -0.00042 -0.00145 -0.00185 1.90337 A20 1.92606 -0.00013 -0.00092 -0.00093 -0.00185 1.92421 A21 1.88481 -0.00023 -0.00104 -0.00137 -0.00242 1.88239 A22 2.18042 0.00033 0.00002 0.00127 0.00129 2.18171 A23 2.08875 -0.00007 -0.00012 -0.00005 -0.00016 2.08859 A24 2.01399 -0.00026 0.00010 -0.00124 -0.00114 2.01285 D1 3.14090 -0.00023 -0.00043 -0.00627 -0.00670 3.13420 D2 0.00658 -0.00018 -0.00137 -0.00278 -0.00415 0.00243 D3 -0.00651 -0.00013 0.00018 -0.00430 -0.00412 -0.01063 D4 -3.14083 -0.00008 -0.00077 -0.00080 -0.00157 3.14078 D5 -3.13647 0.00014 -0.00118 0.00508 0.00390 -3.13257 D6 -0.01073 0.00015 0.00064 0.00337 0.00402 -0.00671 D7 0.00734 0.00011 -0.00168 0.00467 0.00299 0.01033 D8 3.13308 0.00011 0.00014 0.00297 0.00311 3.13619 D9 2.12746 0.00012 0.00157 -0.00691 -0.00535 2.12211 D10 -2.05054 0.00012 0.00302 -0.00791 -0.00489 -2.05543 D11 0.01090 -0.00036 0.00141 -0.01113 -0.00973 0.00117 D12 -0.99889 0.00011 -0.00018 -0.00530 -0.00548 -1.00437 D13 1.10630 0.00011 0.00127 -0.00630 -0.00503 1.10127 D14 -3.11545 -0.00037 -0.00035 -0.00951 -0.00986 -3.12531 D15 1.20216 -0.00008 -0.02165 0.00457 -0.01708 1.18508 D16 -2.98191 -0.00009 -0.02034 0.00418 -0.01617 -2.99809 D17 -0.93495 0.00003 -0.02141 0.00565 -0.01576 -0.95071 D18 -0.91400 -0.00005 -0.02276 0.00627 -0.01649 -0.93049 D19 1.18511 -0.00006 -0.02145 0.00587 -0.01558 1.16953 D20 -3.05111 0.00006 -0.02252 0.00734 -0.01517 -3.06628 D21 -2.95601 -0.00022 -0.02208 0.00450 -0.01758 -2.97359 D22 -0.85690 -0.00023 -0.02077 0.00410 -0.01667 -0.87357 D23 1.19006 -0.00011 -0.02183 0.00557 -0.01626 1.17380 D24 -2.01091 0.00006 0.00440 -0.01765 -0.01325 -2.02416 D25 1.12369 0.00002 0.00531 -0.02100 -0.01569 1.10799 D26 2.18327 -0.00041 0.00231 -0.02029 -0.01798 2.16529 D27 -0.96532 -0.00046 0.00322 -0.02364 -0.02042 -0.98574 D28 0.11445 0.00010 0.00437 -0.01718 -0.01280 0.10165 D29 -3.03414 0.00005 0.00528 -0.02053 -0.01525 -3.04939 Item Value Threshold Converged? Maximum Force 0.002231 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.041701 0.001800 NO RMS Displacement 0.014945 0.001200 NO Predicted change in Energy=-3.241973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.990721 -1.085682 -0.727767 2 6 0 -1.935804 -0.265997 1.943147 3 6 0 -1.256084 -0.257239 0.815800 4 6 0 -0.779049 0.990056 0.114800 5 6 0 0.764321 0.999091 -0.064333 6 6 0 1.224251 -0.060391 -1.035648 7 1 0 2.282613 -1.814790 -1.459579 8 1 0 -2.246821 -1.181968 2.408680 9 1 0 -0.993373 -1.185165 0.340829 10 1 0 -1.243673 1.058824 -0.865723 11 1 0 1.061323 1.975535 -0.437540 12 1 0 0.873084 0.058024 -2.047047 13 1 0 2.360476 -1.236192 0.269794 14 1 0 -2.211544 0.641640 2.448427 15 1 0 1.236723 0.854277 0.899970 16 1 0 -1.080121 1.865012 0.680323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.819052 0.000000 3 C 3.689263 1.316437 0.000000 4 C 3.562335 2.501720 1.508214 0.000000 5 C 2.508083 3.594592 2.536737 1.553757 0.000000 6 C 1.316620 4.347578 3.101398 2.537751 1.509137 7 H 1.073475 5.636696 4.486167 4.440676 3.488532 8 H 5.272886 1.073524 2.091399 3.483379 4.465398 9 H 3.171216 2.073757 1.075017 2.197410 2.832776 10 H 3.883200 3.181815 2.135345 1.087212 2.162830 11 H 3.212330 4.435640 3.453479 2.159448 1.086709 12 H 2.073083 4.890448 3.581709 2.876075 2.197406 13 H 1.074476 4.711624 3.786288 3.851859 2.766919 14 H 5.543545 1.074778 2.094364 2.760300 3.911203 15 H 2.642250 3.522522 2.730685 2.167548 1.083519 16 H 4.485463 2.620709 2.133838 1.084440 2.169400 6 7 8 9 10 6 C 0.000000 7 H 2.092310 0.000000 8 H 5.016938 5.989963 0.000000 9 H 2.842123 3.790776 2.418087 0.000000 10 H 2.715174 4.587485 4.092575 2.560060 0.000000 11 H 2.128210 4.111287 5.386520 3.849371 2.517281 12 H 1.077157 2.416469 5.578968 3.275841 2.622553 13 H 2.092293 1.825258 5.079857 3.354989 4.421130 14 H 4.943311 6.442361 1.824382 3.043539 3.477702 15 H 2.140886 3.712853 4.307850 3.073320 3.051537 16 H 3.458593 5.424768 3.692220 3.070238 1.751270 11 12 13 14 15 11 H 0.000000 12 H 2.510537 0.000000 13 H 3.536002 3.042216 0.000000 14 H 4.562865 5.483140 5.401487 0.000000 15 H 1.754114 3.074274 2.455607 3.785959 0.000000 16 H 2.418183 3.810349 4.650129 2.429599 2.537241 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 2.267233 -0.976417 0.130919 2 6 0 -2.542352 -0.678034 0.177034 3 6 0 -1.350557 -0.404174 -0.310441 4 6 0 -0.699591 0.955522 -0.263793 5 6 0 0.663264 0.919591 0.481521 6 6 0 1.702907 0.138354 -0.284184 7 1 0 2.998337 -1.495322 -0.459481 8 1 0 -2.960428 -1.665532 0.126871 9 1 0 -0.766824 -1.182103 -0.768419 10 1 0 -0.533436 1.316285 -1.275857 11 1 0 1.011181 1.940910 0.611127 12 1 0 1.973941 0.548334 -1.242685 13 1 0 2.022699 -1.414582 1.081032 14 1 0 -3.151663 0.072955 0.645972 15 1 0 0.520874 0.489733 1.465880 16 1 0 -1.360105 1.660274 0.229213 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0084380 1.9316312 1.6586360 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 217.6588175825 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.692654912 A.U. after 10 cycles Convg = 0.5925D-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 0.000017482 0.000139192 -0.000054090 2 6 0.000111503 -0.000058110 -0.000091662 3 6 0.000048131 -0.000123939 0.000241365 4 6 -0.000069597 0.000118566 -0.000098040 5 6 0.000054685 0.000211474 -0.000101642 6 6 -0.000201506 -0.000370965 0.000082398 7 1 0.000068311 0.000080727 -0.000022697 8 1 -0.000013311 0.000017398 -0.000042152 9 1 -0.000021233 -0.000035766 -0.000027024 10 1 0.000158640 0.000042965 -0.000073427 11 1 -0.000033805 -0.000005775 0.000064110 12 1 -0.000076719 -0.000017083 -0.000021423 13 1 -0.000039334 -0.000032683 0.000015756 14 1 0.000018135 0.000023593 0.000011710 15 1 -0.000136882 -0.000007233 0.000156851 16 1 0.000115502 0.000017641 -0.000040033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370965 RMS 0.000103842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000359208 RMS 0.000089915 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 2 3 4 DE= -3.26D-05 DEPred=-3.24D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 6.73D-02 DXNew= 1.4270D+00 2.0196D-01 Trust test= 1.01D+00 RLast= 6.73D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00355 0.00478 0.00657 0.01722 0.01753 Eigenvalues --- 0.03199 0.03204 0.03205 0.03379 0.04111 Eigenvalues --- 0.04621 0.05421 0.05658 0.09185 0.10487 Eigenvalues --- 0.12693 0.12810 0.15991 0.15994 0.16000 Eigenvalues --- 0.16000 0.16007 0.16086 0.21926 0.21941 Eigenvalues --- 0.21981 0.25235 0.31491 0.31629 0.34697 Eigenvalues --- 0.35066 0.35194 0.35378 0.35845 0.36406 Eigenvalues --- 0.36655 0.36667 0.36816 0.36825 0.38344 Eigenvalues --- 0.63042 0.631931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.44873269D-06. DIIS coeffs: 1.01327 -0.01131 -0.00197 Iteration 1 RMS(Cart)= 0.00664300 RMS(Int)= 0.00002099 Iteration 2 RMS(Cart)= 0.00003199 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48805 -0.00013 0.00000 -0.00021 -0.00020 2.48785 R2 2.02857 -0.00002 0.00000 -0.00006 -0.00006 2.02852 R3 2.03047 0.00001 0.00000 0.00002 0.00002 2.03048 R4 2.48771 -0.00016 0.00000 -0.00022 -0.00022 2.48749 R5 2.02867 -0.00003 0.00000 -0.00006 -0.00006 2.02861 R6 2.03104 0.00002 0.00000 0.00004 0.00004 2.03108 R7 2.85011 0.00014 0.00001 0.00058 0.00058 2.85069 R8 2.03149 0.00004 0.00000 0.00000 -0.00001 2.03148 R9 2.93617 -0.00036 0.00008 -0.00021 -0.00013 2.93604 R10 2.05453 0.00000 0.00000 0.00002 0.00002 2.05456 R11 2.04929 -0.00004 -0.00001 -0.00025 -0.00026 2.04904 R12 2.85185 0.00007 0.00000 0.00036 0.00036 2.85221 R13 2.05358 -0.00004 0.00000 -0.00015 -0.00015 2.05343 R14 2.04756 0.00008 -0.00001 0.00016 0.00014 2.04770 R15 2.03553 0.00004 0.00000 0.00012 0.00012 2.03565 A1 2.12680 -0.00003 0.00000 -0.00018 -0.00018 2.12662 A2 2.12530 0.00002 0.00000 0.00007 0.00007 2.12536 A3 2.03109 0.00001 0.00000 0.00010 0.00011 2.03119 A4 2.12542 -0.00001 0.00001 -0.00004 -0.00003 2.12539 A5 2.12875 -0.00001 0.00000 -0.00007 -0.00007 2.12868 A6 2.02901 0.00002 0.00000 0.00010 0.00010 2.02912 A7 2.17346 0.00003 0.00002 0.00032 0.00034 2.17380 A8 2.09301 -0.00002 0.00001 -0.00004 -0.00003 2.09298 A9 2.01661 -0.00001 -0.00003 -0.00027 -0.00030 2.01631 A10 1.95258 -0.00025 -0.00003 -0.00112 -0.00115 1.95142 A11 1.91380 0.00016 -0.00001 0.00127 0.00127 1.91507 A12 1.91458 0.00015 -0.00002 0.00052 0.00050 1.91508 A13 1.89669 -0.00004 0.00001 -0.00066 -0.00066 1.89603 A14 1.90838 -0.00003 0.00007 -0.00027 -0.00020 1.90818 A15 1.87616 0.00000 -0.00002 0.00030 0.00029 1.87644 A16 1.95287 -0.00022 -0.00003 -0.00091 -0.00094 1.95193 A17 1.89262 0.00002 0.00005 0.00009 0.00014 1.89276 A18 1.90677 -0.00006 0.00002 -0.00071 -0.00068 1.90609 A19 1.90337 0.00012 -0.00002 0.00048 0.00046 1.90383 A20 1.92421 0.00015 -0.00001 0.00096 0.00095 1.92516 A21 1.88239 0.00000 -0.00002 0.00011 0.00010 1.88249 A22 2.18171 0.00004 0.00002 0.00037 0.00039 2.18210 A23 2.08859 0.00000 0.00000 -0.00002 -0.00002 2.08857 A24 2.01285 -0.00004 -0.00002 -0.00033 -0.00034 2.01250 D1 3.13420 0.00013 -0.00008 0.00405 0.00397 3.13817 D2 0.00243 0.00005 -0.00004 0.00011 0.00007 0.00250 D3 -0.01063 0.00008 -0.00006 0.00304 0.00298 -0.00765 D4 3.14078 0.00001 -0.00001 -0.00090 -0.00091 3.13987 D5 -3.13257 -0.00003 0.00007 -0.00059 -0.00053 -3.13310 D6 -0.00671 -0.00003 0.00004 -0.00023 -0.00018 -0.00689 D7 0.01033 -0.00002 0.00006 -0.00033 -0.00026 0.01006 D8 3.13619 -0.00001 0.00004 0.00004 0.00008 3.13627 D9 2.12211 -0.00002 -0.00009 -0.00578 -0.00587 2.11624 D10 -2.05543 -0.00012 -0.00011 -0.00648 -0.00659 -2.06202 D11 0.00117 0.00007 -0.00015 -0.00505 -0.00520 -0.00402 D12 -1.00437 -0.00003 -0.00007 -0.00613 -0.00620 -1.01057 D13 1.10127 -0.00013 -0.00009 -0.00684 -0.00692 1.09435 D14 -3.12531 0.00006 -0.00013 -0.00540 -0.00553 -3.13083 D15 1.18508 -0.00001 0.00009 -0.00270 -0.00261 1.18247 D16 -2.99809 0.00001 0.00008 -0.00261 -0.00253 -3.00062 D17 -0.95071 -0.00002 0.00010 -0.00281 -0.00271 -0.95343 D18 -0.93049 -0.00003 0.00011 -0.00313 -0.00302 -0.93351 D19 1.16953 -0.00001 0.00010 -0.00304 -0.00294 1.16659 D20 -3.06628 -0.00004 0.00012 -0.00324 -0.00312 -3.06940 D21 -2.97359 0.00000 0.00009 -0.00297 -0.00288 -2.97647 D22 -0.87357 0.00002 0.00008 -0.00288 -0.00280 -0.87637 D23 1.17380 -0.00001 0.00010 -0.00308 -0.00298 1.17082 D24 -2.02416 -0.00006 -0.00024 -0.01306 -0.01330 -2.03746 D25 1.10799 0.00001 -0.00029 -0.00927 -0.00956 1.09843 D26 2.16529 -0.00002 -0.00027 -0.01292 -0.01319 2.15210 D27 -0.98574 0.00005 -0.00032 -0.00913 -0.00945 -0.99519 D28 0.10165 -0.00018 -0.00023 -0.01391 -0.01415 0.08750 D29 -3.04939 -0.00011 -0.00028 -0.01013 -0.01041 -3.05979 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.023189 0.001800 NO RMS Displacement 0.006638 0.001200 NO Predicted change in Energy=-4.026143D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.995472 -1.084379 -0.727035 2 6 0 -1.934854 -0.266045 1.942829 3 6 0 -1.259807 -0.255853 0.812825 4 6 0 -0.780151 0.992056 0.114046 5 6 0 0.763389 0.997293 -0.063142 6 6 0 1.220779 -0.064860 -1.033035 7 1 0 2.287619 -1.813407 -1.458782 8 1 0 -2.248162 -1.182444 2.405908 9 1 0 -1.003219 -1.183069 0.333150 10 1 0 -1.242725 1.063960 -0.867235 11 1 0 1.063276 1.972544 -0.436932 12 1 0 0.862914 0.048646 -2.042715 13 1 0 2.372746 -1.229517 0.268514 14 1 0 -2.204487 0.640866 2.452736 15 1 0 1.233608 0.852484 0.902314 16 1 0 -1.079355 1.866761 0.680687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.821339 0.000000 3 C 3.695195 1.316321 0.000000 4 C 3.566944 2.502119 1.508522 0.000000 5 C 2.508415 3.591720 2.535945 1.553686 0.000000 6 C 1.316512 4.342149 3.097900 2.537043 1.509327 7 H 1.073445 5.638667 4.491147 4.444730 3.488714 8 H 5.275735 1.073495 2.091250 3.483695 4.462835 9 H 3.182119 2.073631 1.075014 2.197484 2.834066 10 H 3.888565 3.185030 2.136540 1.087225 2.162292 11 H 3.209038 4.434334 3.453166 2.159434 1.086630 12 H 2.073029 4.879661 3.571102 2.870767 2.197396 13 H 1.074485 4.720914 3.799966 3.860053 2.767437 14 H 5.543201 1.074800 2.094238 2.760713 3.907041 15 H 2.643228 3.517518 2.730117 2.167043 1.083596 16 H 4.488371 2.621782 2.134365 1.084303 2.169092 6 7 8 9 10 6 C 0.000000 7 H 2.092086 0.000000 8 H 5.010875 5.992266 0.000000 9 H 2.839545 3.799731 2.417894 0.000000 10 H 2.714881 4.592657 4.095204 2.558794 0.000000 11 H 2.128652 4.108116 5.385286 3.849846 2.515616 12 H 1.077221 2.416196 5.566382 3.262561 2.616549 13 H 2.092243 1.825301 5.091509 3.376903 4.429627 14 H 4.937721 6.442239 1.824434 3.043424 3.482270 15 H 2.141788 3.713850 4.304004 3.077470 3.050943 16 H 3.458124 5.427475 3.693257 3.070512 1.751354 11 12 13 14 15 11 H 0.000000 12 H 2.513975 0.000000 13 H 3.530660 3.042215 0.000000 14 H 4.560901 5.474372 5.405573 0.000000 15 H 1.754174 3.075185 2.456433 3.777445 0.000000 16 H 2.418911 3.807213 4.655516 2.430822 2.535286 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 2.272260 -0.972651 0.132170 2 6 0 -2.540037 -0.681288 0.179248 3 6 0 -1.351497 -0.403180 -0.313427 4 6 0 -0.701420 0.957150 -0.263031 5 6 0 0.661575 0.918287 0.481733 6 6 0 1.698982 0.136107 -0.286414 7 1 0 3.003692 -1.490170 -0.458987 8 1 0 -2.957327 -1.668894 0.125443 9 1 0 -0.769590 -1.177713 -0.779409 10 1 0 -0.534830 1.321904 -1.273605 11 1 0 1.011106 1.938807 0.612618 12 1 0 1.962754 0.542300 -1.248619 13 1 0 2.035805 -1.406514 1.086303 14 1 0 -3.147444 0.066272 0.656120 15 1 0 0.518142 0.487402 1.465575 16 1 0 -1.361495 1.660058 0.232887 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0068139 1.9308096 1.6590461 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 217.6553732397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.692659990 A.U. after 9 cycles Convg = 0.6062D-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 0.000057846 0.000082505 0.000002101 2 6 0.000040382 0.000022274 -0.000000386 3 6 -0.000016037 0.000019601 -0.000106450 4 6 0.000093129 0.000024977 0.000030175 5 6 -0.000180402 -0.000029102 -0.000034910 6 6 0.000082332 0.000021692 0.000047853 7 1 0.000006922 0.000002313 -0.000003372 8 1 0.000016864 0.000004582 -0.000002543 9 1 0.000004937 -0.000050732 0.000002018 10 1 0.000036419 -0.000049163 0.000019828 11 1 0.000009506 0.000019350 -0.000028838 12 1 -0.000092196 -0.000031573 0.000016849 13 1 -0.000047668 -0.000040191 0.000001727 14 1 -0.000001025 0.000005408 0.000002131 15 1 -0.000039600 -0.000063453 0.000030111 16 1 0.000028591 0.000061513 0.000023705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180402 RMS 0.000048390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000205656 RMS 0.000039404 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -5.08D-06 DEPred=-4.03D-06 R= 1.26D+00 SS= 1.41D+00 RLast= 3.42D-02 DXNew= 1.4270D+00 1.0255D-01 Trust test= 1.26D+00 RLast= 3.42D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00280 0.00372 0.00657 0.01721 0.01904 Eigenvalues --- 0.03190 0.03204 0.03242 0.03400 0.04120 Eigenvalues --- 0.04626 0.05424 0.05686 0.09166 0.10552 Eigenvalues --- 0.12686 0.12954 0.15978 0.15995 0.16000 Eigenvalues --- 0.16000 0.16028 0.16105 0.21827 0.21955 Eigenvalues --- 0.22280 0.27554 0.31496 0.32209 0.34537 Eigenvalues --- 0.35053 0.35196 0.35398 0.35928 0.36394 Eigenvalues --- 0.36662 0.36665 0.36823 0.36827 0.37946 Eigenvalues --- 0.63036 0.631321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.16635021D-07. DIIS coeffs: 1.34497 -0.29801 -0.03371 -0.01325 Iteration 1 RMS(Cart)= 0.00464275 RMS(Int)= 0.00000984 Iteration 2 RMS(Cart)= 0.00001426 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48785 -0.00002 -0.00005 -0.00004 -0.00009 2.48776 R2 2.02852 0.00000 -0.00002 0.00002 0.00000 2.02851 R3 2.03048 -0.00001 0.00001 -0.00004 -0.00003 2.03045 R4 2.48749 -0.00003 -0.00006 -0.00003 -0.00009 2.48740 R5 2.02861 -0.00001 -0.00001 -0.00003 -0.00004 2.02858 R6 2.03108 0.00001 0.00001 0.00001 0.00002 2.03110 R7 2.85069 -0.00006 0.00021 -0.00030 -0.00009 2.85061 R8 2.03148 0.00004 -0.00001 0.00013 0.00012 2.03160 R9 2.93604 -0.00021 0.00018 -0.00066 -0.00048 2.93556 R10 2.05456 -0.00004 0.00000 -0.00013 -0.00013 2.05443 R11 2.04904 0.00005 -0.00012 0.00020 0.00008 2.04911 R12 2.85221 -0.00006 0.00013 -0.00027 -0.00014 2.85208 R13 2.05343 0.00003 -0.00003 0.00010 0.00007 2.05350 R14 2.04770 0.00002 -0.00002 0.00006 0.00005 2.04775 R15 2.03565 0.00001 0.00004 0.00003 0.00007 2.03572 A1 2.12662 -0.00001 -0.00005 -0.00003 -0.00009 2.12653 A2 2.12536 0.00001 0.00000 0.00010 0.00010 2.12547 A3 2.03119 -0.00001 0.00005 -0.00006 -0.00001 2.03118 A4 2.12539 -0.00001 0.00000 -0.00005 -0.00005 2.12534 A5 2.12868 0.00000 -0.00003 0.00002 -0.00001 2.12867 A6 2.02912 0.00001 0.00003 0.00003 0.00006 2.02917 A7 2.17380 -0.00007 0.00015 -0.00037 -0.00022 2.17358 A8 2.09298 0.00001 0.00004 -0.00002 0.00002 2.09300 A9 2.01631 0.00006 -0.00019 0.00036 0.00018 2.01649 A10 1.95142 -0.00006 -0.00060 -0.00019 -0.00079 1.95063 A11 1.91507 0.00000 0.00042 -0.00039 0.00003 1.91510 A12 1.91508 0.00006 0.00014 0.00035 0.00050 1.91557 A13 1.89603 0.00002 -0.00021 0.00011 -0.00010 1.89593 A14 1.90818 -0.00003 0.00020 -0.00026 -0.00005 1.90812 A15 1.87644 0.00001 0.00006 0.00040 0.00046 1.87690 A16 1.95193 0.00008 -0.00050 0.00064 0.00013 1.95207 A17 1.89276 -0.00002 0.00018 0.00002 0.00020 1.89296 A18 1.90609 -0.00004 -0.00012 -0.00031 -0.00043 1.90566 A19 1.90383 -0.00002 0.00011 -0.00028 -0.00017 1.90366 A20 1.92516 -0.00003 0.00033 -0.00048 -0.00015 1.92500 A21 1.88249 0.00004 0.00002 0.00042 0.00044 1.88292 A22 2.18210 0.00000 0.00019 0.00002 0.00021 2.18231 A23 2.08857 0.00002 0.00000 0.00017 0.00016 2.08873 A24 2.01250 -0.00003 -0.00018 -0.00019 -0.00038 2.01213 D1 3.13817 0.00000 0.00109 -0.00109 0.00000 3.13817 D2 0.00250 0.00002 -0.00004 0.00075 0.00071 0.00321 D3 -0.00765 0.00004 0.00082 0.00104 0.00185 -0.00580 D4 3.13987 0.00006 -0.00031 0.00288 0.00256 -3.14075 D5 -3.13310 0.00002 0.00012 0.00159 0.00170 -3.13139 D6 -0.00689 0.00000 0.00006 -0.00039 -0.00033 -0.00722 D7 0.01006 0.00001 0.00021 0.00105 0.00126 0.01133 D8 3.13627 -0.00001 0.00016 -0.00093 -0.00077 3.13550 D9 2.11624 -0.00003 -0.00243 -0.00326 -0.00568 2.11056 D10 -2.06202 -0.00005 -0.00280 -0.00351 -0.00631 -2.06833 D11 -0.00402 0.00000 -0.00239 -0.00305 -0.00543 -0.00946 D12 -1.01057 -0.00001 -0.00238 -0.00135 -0.00373 -1.01430 D13 1.09435 -0.00002 -0.00275 -0.00161 -0.00436 1.08999 D14 -3.13083 0.00003 -0.00234 -0.00115 -0.00348 -3.13432 D15 1.18247 -0.00002 0.00040 -0.00178 -0.00138 1.18109 D16 -3.00062 -0.00002 0.00035 -0.00172 -0.00138 -3.00199 D17 -0.95343 -0.00001 0.00041 -0.00138 -0.00098 -0.95440 D18 -0.93351 0.00001 0.00040 -0.00124 -0.00084 -0.93435 D19 1.16659 0.00001 0.00034 -0.00118 -0.00084 1.16575 D20 -3.06940 0.00002 0.00040 -0.00084 -0.00044 -3.06984 D21 -2.97647 -0.00001 0.00033 -0.00164 -0.00131 -2.97778 D22 -0.87637 0.00000 0.00027 -0.00158 -0.00131 -0.87768 D23 1.17082 0.00001 0.00033 -0.00124 -0.00091 1.16991 D24 -2.03746 -0.00001 -0.00564 -0.00278 -0.00842 -2.04588 D25 1.09843 -0.00002 -0.00455 -0.00454 -0.00910 1.08934 D26 2.15210 -0.00001 -0.00562 -0.00302 -0.00864 2.14346 D27 -0.99519 -0.00003 -0.00453 -0.00479 -0.00932 -1.00451 D28 0.08750 -0.00003 -0.00591 -0.00307 -0.00898 0.07852 D29 -3.05979 -0.00004 -0.00482 -0.00484 -0.00966 -3.06945 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.014299 0.001800 NO RMS Displacement 0.004642 0.001200 NO Predicted change in Energy=-1.243493D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.999126 -1.082911 -0.726459 2 6 0 -1.933614 -0.265796 1.942326 3 6 0 -1.262902 -0.254878 0.809807 4 6 0 -0.781133 0.993369 0.113186 5 6 0 0.762376 0.995872 -0.062075 6 6 0 1.219255 -0.067046 -1.031258 7 1 0 2.290467 -1.812597 -1.457868 8 1 0 -2.247412 -1.182407 2.404610 9 1 0 -1.010188 -1.181758 0.327294 10 1 0 -1.242238 1.066885 -0.868592 11 1 0 1.064662 1.970533 -0.435573 12 1 0 0.855580 0.042452 -2.039341 13 1 0 2.380313 -1.225237 0.267988 14 1 0 -2.198673 0.640695 2.455394 15 1 0 1.230738 0.849868 0.904131 16 1 0 -1.079316 1.867994 0.680563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.822503 0.000000 3 C 3.699537 1.316273 0.000000 4 C 3.570124 2.501891 1.508477 0.000000 5 C 2.508445 3.588564 2.535015 1.553430 0.000000 6 C 1.316466 4.338466 3.096111 2.536885 1.509254 7 H 1.073443 5.638863 4.493915 4.447065 3.488667 8 H 5.276986 1.073476 2.091164 3.483475 4.459625 9 H 3.190006 2.073652 1.075076 2.197609 2.834725 10 H 3.892077 3.186739 2.136471 1.087158 2.161941 11 H 3.206456 4.432294 3.452677 2.159386 1.086666 12 H 2.073114 4.871170 3.562866 2.866434 2.197107 13 H 1.074469 4.725876 3.808960 3.865348 2.767668 14 H 5.542249 1.074812 2.094201 2.760387 3.902770 15 H 2.642892 3.512218 2.729029 2.166520 1.083620 16 H 4.490475 2.622009 2.134712 1.084343 2.168857 6 7 8 9 10 6 C 0.000000 7 H 2.091994 0.000000 8 H 5.006695 5.992347 0.000000 9 H 2.838779 3.805140 2.417843 0.000000 10 H 2.714997 4.595505 4.096772 2.557418 0.000000 11 H 2.128490 4.106064 5.383076 3.850183 2.515129 12 H 1.077257 2.416241 5.556757 3.252806 2.611696 13 H 2.092248 1.825279 5.097336 3.391299 4.434920 14 H 4.933546 6.440857 1.824460 3.043459 3.485009 15 H 2.141633 3.713595 4.298733 3.079285 3.050451 16 H 3.458055 5.429096 3.693472 3.070923 1.751629 11 12 13 14 15 11 H 0.000000 12 H 2.516601 0.000000 13 H 3.526880 3.042304 0.000000 14 H 4.558017 5.467083 5.406808 0.000000 15 H 1.754502 3.075173 2.456067 3.769752 0.000000 16 H 2.419280 3.804511 4.659113 2.430895 2.534346 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 2.275849 -0.969713 0.132935 2 6 0 -2.537915 -0.683538 0.181033 3 6 0 -1.352187 -0.402312 -0.316496 4 6 0 -0.702846 0.958182 -0.262519 5 6 0 0.659891 0.916843 0.482051 6 6 0 1.696749 0.135313 -0.287354 7 1 0 3.006569 -1.486777 -0.459495 8 1 0 -2.954266 -1.671440 0.125797 9 1 0 -0.771506 -1.174618 -0.787817 10 1 0 -0.535984 1.325467 -1.272058 11 1 0 1.010440 1.936794 0.614930 12 1 0 1.954265 0.538555 -1.252530 13 1 0 2.043969 -1.401764 1.088993 14 1 0 -3.143665 0.061552 0.663868 15 1 0 0.515721 0.483823 1.464874 16 1 0 -1.362791 1.659760 0.235537 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0070578 1.9304203 1.6596239 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 217.6662908514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.692661104 A.U. after 9 cycles Convg = 0.4675D-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 -0.000048681 -0.000029619 0.000020069 2 6 0.000002586 -0.000003896 0.000046711 3 6 0.000053482 0.000036222 -0.000034322 4 6 0.000074582 -0.000031897 -0.000015435 5 6 -0.000090289 -0.000025875 0.000008789 6 6 -0.000022427 0.000008776 0.000010410 7 1 0.000028253 0.000009827 -0.000005856 8 1 -0.000016391 -0.000001522 0.000001074 9 1 -0.000028946 -0.000005618 0.000002336 10 1 -0.000017262 0.000007367 -0.000000685 11 1 0.000008256 0.000022774 -0.000001392 12 1 0.000028624 0.000004448 -0.000011875 13 1 0.000023036 0.000013113 -0.000009572 14 1 -0.000008719 -0.000004193 -0.000009306 15 1 0.000016038 -0.000003457 -0.000005492 16 1 -0.000002141 0.000003550 0.000004548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090289 RMS 0.000026188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000063138 RMS 0.000017850 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.11D-06 DEPred=-1.24D-06 R= 8.96D-01 SS= 1.41D+00 RLast= 2.58D-02 DXNew= 1.4270D+00 7.7312D-02 Trust test= 8.96D-01 RLast= 2.58D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00262 0.00370 0.00659 0.01723 0.01961 Eigenvalues --- 0.03172 0.03205 0.03314 0.03580 0.04136 Eigenvalues --- 0.04660 0.05424 0.05782 0.09159 0.10703 Eigenvalues --- 0.12717 0.12863 0.15985 0.15998 0.16000 Eigenvalues --- 0.16021 0.16046 0.16101 0.21816 0.21994 Eigenvalues --- 0.22208 0.26903 0.31489 0.32252 0.34706 Eigenvalues --- 0.35053 0.35214 0.35405 0.35769 0.36388 Eigenvalues --- 0.36659 0.36669 0.36821 0.36833 0.37648 Eigenvalues --- 0.63029 0.634061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.99718733D-08. DIIS coeffs: 0.85215 0.23163 -0.09334 0.01001 -0.00046 Iteration 1 RMS(Cart)= 0.00058816 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48776 0.00001 0.00000 0.00001 0.00001 2.48777 R2 2.02851 0.00000 0.00000 0.00002 0.00001 2.02853 R3 2.03045 0.00000 0.00001 -0.00001 -0.00001 2.03045 R4 2.48740 0.00004 -0.00001 0.00007 0.00006 2.48745 R5 2.02858 0.00001 0.00000 0.00002 0.00001 2.02859 R6 2.03110 -0.00001 0.00000 -0.00002 -0.00001 2.03109 R7 2.85061 -0.00002 0.00005 -0.00012 -0.00006 2.85055 R8 2.03160 0.00000 -0.00001 0.00002 0.00001 2.03161 R9 2.93556 -0.00006 -0.00001 -0.00020 -0.00021 2.93534 R10 2.05443 0.00001 0.00002 -0.00001 0.00001 2.05444 R11 2.04911 0.00001 -0.00002 0.00005 0.00003 2.04914 R12 2.85208 0.00000 0.00004 -0.00008 -0.00004 2.85204 R13 2.05350 0.00002 -0.00002 0.00008 0.00006 2.05357 R14 2.04775 0.00000 0.00001 0.00000 0.00000 2.04775 R15 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 A1 2.12653 0.00001 0.00000 0.00003 0.00003 2.12657 A2 2.12547 0.00000 -0.00001 0.00001 0.00000 2.12547 A3 2.03118 -0.00001 0.00001 -0.00005 -0.00004 2.03114 A4 2.12534 0.00001 0.00000 0.00005 0.00005 2.12540 A5 2.12867 -0.00001 0.00000 -0.00003 -0.00003 2.12864 A6 2.02917 0.00000 0.00000 -0.00002 -0.00002 2.02915 A7 2.17358 -0.00001 0.00004 -0.00007 -0.00003 2.17355 A8 2.09300 -0.00001 -0.00001 -0.00007 -0.00007 2.09292 A9 2.01649 0.00002 -0.00003 0.00014 0.00011 2.01660 A10 1.95063 0.00004 0.00001 0.00007 0.00008 1.95072 A11 1.91510 -0.00001 0.00011 -0.00010 0.00001 1.91511 A12 1.91557 -0.00002 0.00000 -0.00012 -0.00011 1.91546 A13 1.89593 0.00001 -0.00005 0.00022 0.00017 1.89610 A14 1.90812 -0.00002 -0.00006 -0.00004 -0.00010 1.90802 A15 1.87690 0.00000 -0.00002 -0.00003 -0.00005 1.87685 A16 1.95207 0.00006 -0.00011 0.00035 0.00024 1.95231 A17 1.89296 -0.00002 -0.00007 0.00008 0.00002 1.89298 A18 1.90566 -0.00001 0.00000 0.00001 0.00001 1.90567 A19 1.90366 -0.00002 0.00008 -0.00009 -0.00001 1.90365 A20 1.92500 -0.00003 0.00012 -0.00032 -0.00020 1.92481 A21 1.88292 0.00000 -0.00003 -0.00004 -0.00007 1.88285 A22 2.18231 -0.00002 -0.00001 -0.00005 -0.00006 2.18225 A23 2.08873 -0.00001 -0.00002 0.00000 -0.00002 2.08871 A24 2.01213 0.00002 0.00004 0.00005 0.00008 2.01221 D1 3.13817 0.00004 0.00040 0.00063 0.00103 3.13920 D2 0.00321 0.00002 -0.00005 0.00029 0.00023 0.00345 D3 -0.00580 -0.00001 0.00001 -0.00015 -0.00014 -0.00594 D4 -3.14075 -0.00003 -0.00044 -0.00050 -0.00094 3.14150 D5 -3.13139 -0.00002 -0.00033 -0.00016 -0.00049 -3.13188 D6 -0.00722 0.00000 -0.00001 0.00003 0.00002 -0.00720 D7 0.01133 0.00000 -0.00023 0.00028 0.00005 0.01138 D8 3.13550 0.00002 0.00009 0.00047 0.00056 3.13606 D9 2.11056 -0.00001 0.00039 -0.00084 -0.00045 2.11011 D10 -2.06833 0.00002 0.00042 -0.00059 -0.00017 -2.06851 D11 -0.00946 0.00000 0.00046 -0.00075 -0.00030 -0.00975 D12 -1.01430 -0.00002 0.00009 -0.00102 -0.00094 -1.01524 D13 1.08999 0.00000 0.00011 -0.00077 -0.00066 1.08933 D14 -3.13432 -0.00001 0.00015 -0.00093 -0.00079 -3.13510 D15 1.18109 0.00001 0.00022 -0.00006 0.00017 1.18125 D16 -3.00199 0.00001 0.00021 0.00010 0.00032 -3.00168 D17 -0.95440 0.00001 0.00014 0.00011 0.00025 -0.95415 D18 -0.93435 -0.00001 0.00011 -0.00012 -0.00002 -0.93437 D19 1.16575 0.00000 0.00010 0.00004 0.00013 1.16589 D20 -3.06984 -0.00001 0.00002 0.00004 0.00007 -3.06977 D21 -2.97778 0.00000 0.00019 -0.00019 0.00001 -2.97778 D22 -0.87768 0.00001 0.00019 -0.00003 0.00016 -0.87752 D23 1.16991 0.00000 0.00011 -0.00002 0.00009 1.17000 D24 -2.04588 -0.00001 0.00024 -0.00057 -0.00033 -2.04620 D25 1.08934 0.00001 0.00068 -0.00023 0.00044 1.08978 D26 2.14346 -0.00002 0.00034 -0.00083 -0.00049 2.14297 D27 -1.00451 0.00000 0.00077 -0.00050 0.00027 -1.00424 D28 0.07852 0.00000 0.00025 -0.00054 -0.00029 0.07824 D29 -3.06945 0.00002 0.00068 -0.00020 0.00048 -3.06897 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002481 0.001800 NO RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-1.123274D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.999402 -1.082888 -0.726540 2 6 0 -1.933566 -0.265556 1.942643 3 6 0 -1.263233 -0.254877 0.809861 4 6 0 -0.781246 0.993193 0.113148 5 6 0 0.762148 0.995527 -0.062128 6 6 0 1.219221 -0.067253 -1.031340 7 1 0 2.291682 -1.812029 -1.458127 8 1 0 -2.247973 -1.182013 2.404835 9 1 0 -1.011501 -1.181876 0.327052 10 1 0 -1.242528 1.066853 -0.868543 11 1 0 1.064587 1.970257 -0.435421 12 1 0 0.856067 0.042486 -2.039587 13 1 0 2.380791 -1.224993 0.267857 14 1 0 -2.198110 0.641042 2.455773 15 1 0 1.230519 0.849308 0.904043 16 1 0 -1.079216 1.867856 0.680606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.822946 0.000000 3 C 3.700124 1.316304 0.000000 4 C 3.570321 2.501868 1.508443 0.000000 5 C 2.508396 3.588358 2.534964 1.553317 0.000000 6 C 1.316472 4.338660 3.096418 2.536980 1.509235 7 H 1.073450 5.639995 4.495098 4.447591 3.488647 8 H 5.277834 1.073484 2.091229 3.483482 4.459643 9 H 3.191456 2.073640 1.075082 2.197658 2.835203 10 H 3.892513 3.186787 2.136455 1.087162 2.161971 11 H 3.206294 4.432040 3.452637 2.159325 1.086700 12 H 2.073107 4.871868 3.563595 2.866863 2.197146 13 H 1.074465 4.726426 3.809698 3.865587 2.767599 14 H 5.542396 1.074804 2.094204 2.760327 3.902385 15 H 2.642605 3.511843 2.728899 2.166430 1.083622 16 H 4.490527 2.621850 2.134612 1.084357 2.168693 6 7 8 9 10 6 C 0.000000 7 H 2.092023 0.000000 8 H 5.007138 5.993986 0.000000 9 H 2.839672 3.807227 2.417860 0.000000 10 H 2.715310 4.596325 4.096746 2.557265 0.000000 11 H 2.128492 4.105773 5.383022 3.850643 2.515256 12 H 1.077258 2.416259 5.557639 3.253898 2.612427 13 H 2.092252 1.825260 5.098429 3.393082 4.435358 14 H 4.933537 6.441614 1.824448 3.043439 3.485043 15 H 2.141476 3.713304 4.298668 3.079818 3.050466 16 H 3.458066 5.429427 3.693327 3.070904 1.751610 11 12 13 14 15 11 H 0.000000 12 H 2.516571 0.000000 13 H 3.526559 3.042299 0.000000 14 H 4.557522 5.467589 5.406976 0.000000 15 H 1.754488 3.075083 2.455725 3.769182 0.000000 16 H 2.419069 3.804832 4.659155 2.430682 2.534213 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 2.276199 -0.969550 0.132915 2 6 0 -2.538015 -0.683509 0.181205 3 6 0 -1.352427 -0.402260 -0.316725 4 6 0 -0.702903 0.958099 -0.262453 5 6 0 0.659752 0.916524 0.482016 6 6 0 1.696825 0.135330 -0.287401 7 1 0 3.007766 -1.485943 -0.459067 8 1 0 -2.954781 -1.671212 0.125381 9 1 0 -0.772322 -1.174416 -0.789011 10 1 0 -0.536249 1.325720 -1.271910 11 1 0 1.010252 1.936467 0.615373 12 1 0 1.954834 0.539024 -1.252258 13 1 0 2.044489 -1.401592 1.089014 14 1 0 -3.143436 0.061508 0.664548 15 1 0 0.515634 0.483101 1.464672 16 1 0 -1.362769 1.659545 0.235924 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086107 1.9300334 1.6594619 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 217.6632027084 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.692661205 A.U. after 8 cycles Convg = 0.3116D-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 0.000014951 0.000014984 -0.000004648 2 6 -0.000009581 -0.000003992 -0.000002114 3 6 -0.000007812 0.000003243 -0.000012137 4 6 0.000038808 -0.000002043 0.000007638 5 6 -0.000041009 -0.000017170 0.000013888 6 6 0.000011400 0.000017061 -0.000016779 7 1 -0.000007160 -0.000006327 0.000003251 8 1 0.000003431 0.000000591 0.000002215 9 1 -0.000003371 -0.000000636 0.000008063 10 1 -0.000005533 0.000001173 -0.000001456 11 1 0.000002980 -0.000000131 -0.000003026 12 1 0.000002182 -0.000009652 -0.000002821 13 1 -0.000006834 -0.000006000 0.000002870 14 1 0.000005365 0.000000839 0.000003435 15 1 0.000005669 0.000006642 0.000003392 16 1 -0.000003486 0.000001417 -0.000001771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041009 RMS 0.000011023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027062 RMS 0.000006989 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.01D-07 DEPred=-1.12D-07 R= 9.01D-01 Trust test= 9.01D-01 RLast= 2.50D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00276 0.00370 0.00622 0.01723 0.02015 Eigenvalues --- 0.03187 0.03207 0.03324 0.04018 0.04614 Eigenvalues --- 0.05107 0.05418 0.05618 0.09159 0.10734 Eigenvalues --- 0.12795 0.12856 0.15650 0.15991 0.16000 Eigenvalues --- 0.16002 0.16046 0.16071 0.21603 0.21897 Eigenvalues --- 0.22187 0.23954 0.31469 0.32357 0.34850 Eigenvalues --- 0.35066 0.35180 0.35409 0.35791 0.36388 Eigenvalues --- 0.36660 0.36681 0.36820 0.36855 0.37951 Eigenvalues --- 0.63012 0.634011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.00935 0.01781 -0.05856 0.02716 0.00424 Iteration 1 RMS(Cart)= 0.00026987 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48777 0.00000 0.00000 0.00000 0.00000 2.48777 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R4 2.48745 0.00000 0.00000 0.00001 0.00001 2.48747 R5 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R6 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R7 2.85055 0.00000 -0.00002 0.00003 0.00001 2.85055 R8 2.03161 0.00000 0.00000 -0.00001 -0.00001 2.03160 R9 2.93534 -0.00002 -0.00004 -0.00008 -0.00012 2.93522 R10 2.05444 0.00000 0.00000 0.00002 0.00001 2.05445 R11 2.04914 0.00000 0.00001 -0.00001 0.00001 2.04914 R12 2.85204 0.00001 -0.00002 0.00004 0.00002 2.85206 R13 2.05357 0.00000 0.00001 0.00001 0.00002 2.05358 R14 2.04775 0.00000 0.00000 0.00002 0.00001 2.04776 R15 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 A1 2.12657 0.00000 0.00000 0.00001 0.00001 2.12658 A2 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A3 2.03114 0.00000 0.00000 -0.00001 -0.00001 2.03113 A4 2.12540 0.00000 0.00000 0.00002 0.00001 2.12541 A5 2.12864 0.00000 0.00000 -0.00002 -0.00001 2.12862 A6 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915 A7 2.17355 0.00000 -0.00003 0.00002 -0.00001 2.17354 A8 2.09292 -0.00001 0.00000 -0.00006 -0.00006 2.09287 A9 2.01660 0.00001 0.00003 0.00004 0.00006 2.01666 A10 1.95072 0.00002 0.00002 0.00007 0.00009 1.95080 A11 1.91511 -0.00001 -0.00003 0.00003 0.00000 1.91511 A12 1.91546 -0.00001 0.00001 -0.00005 -0.00004 1.91542 A13 1.89610 0.00000 0.00002 0.00003 0.00005 1.89614 A14 1.90802 -0.00001 -0.00002 -0.00002 -0.00004 1.90798 A15 1.87685 0.00000 0.00001 -0.00007 -0.00005 1.87680 A16 1.95231 0.00003 0.00003 0.00010 0.00013 1.95244 A17 1.89298 -0.00001 -0.00002 0.00000 -0.00002 1.89296 A18 1.90567 -0.00001 0.00000 0.00000 0.00001 1.90568 A19 1.90365 -0.00001 -0.00001 -0.00006 -0.00007 1.90358 A20 1.92481 0.00000 -0.00003 0.00004 0.00001 1.92482 A21 1.88285 0.00000 0.00002 -0.00009 -0.00007 1.88279 A22 2.18225 -0.00001 -0.00001 -0.00005 -0.00006 2.18219 A23 2.08871 0.00000 0.00001 -0.00005 -0.00004 2.08867 A24 2.01221 0.00002 0.00001 0.00009 0.00010 2.01231 D1 3.13920 -0.00001 -0.00009 -0.00008 -0.00017 3.13903 D2 0.00345 -0.00001 0.00004 -0.00015 -0.00011 0.00333 D3 -0.00594 0.00001 -0.00003 0.00016 0.00013 -0.00581 D4 3.14150 0.00001 0.00010 0.00009 0.00018 -3.14151 D5 -3.13188 0.00000 0.00004 0.00004 0.00008 -3.13180 D6 -0.00720 0.00000 -0.00002 0.00006 0.00004 -0.00716 D7 0.01138 0.00000 0.00003 -0.00014 -0.00011 0.01127 D8 3.13606 -0.00001 -0.00003 -0.00011 -0.00015 3.13591 D9 2.11011 -0.00001 0.00005 -0.00044 -0.00039 2.10972 D10 -2.06851 0.00000 0.00005 -0.00033 -0.00028 -2.06878 D11 -0.00975 -0.00001 0.00005 -0.00042 -0.00037 -0.01012 D12 -1.01524 0.00000 0.00011 -0.00046 -0.00035 -1.01559 D13 1.08933 0.00000 0.00011 -0.00036 -0.00024 1.08909 D14 -3.13510 0.00000 0.00011 -0.00045 -0.00033 -3.13543 D15 1.18125 0.00001 0.00012 -0.00003 0.00009 1.18134 D16 -3.00168 0.00000 0.00011 -0.00004 0.00007 -3.00161 D17 -0.95415 0.00000 0.00013 -0.00015 -0.00002 -0.95417 D18 -0.93437 0.00000 0.00014 -0.00014 0.00001 -0.93436 D19 1.16589 0.00000 0.00014 -0.00015 -0.00001 1.16588 D20 -3.06977 -0.00001 0.00015 -0.00025 -0.00010 -3.06987 D21 -2.97778 0.00001 0.00013 -0.00006 0.00007 -2.97771 D22 -0.87752 0.00000 0.00012 -0.00007 0.00005 -0.87747 D23 1.17000 0.00000 0.00014 -0.00018 -0.00004 1.16997 D24 -2.04620 0.00000 0.00024 0.00001 0.00025 -2.04595 D25 1.08978 0.00000 0.00012 0.00008 0.00020 1.08998 D26 2.14297 0.00000 0.00025 -0.00001 0.00024 2.14321 D27 -1.00424 0.00000 0.00013 0.00006 0.00019 -1.00405 D28 0.07824 0.00001 0.00025 0.00011 0.00036 0.07859 D29 -3.06897 0.00001 0.00013 0.00018 0.00031 -3.06866 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001050 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-1.417702D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0745 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3163 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0735 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0748 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5084 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0751 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5533 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0872 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0844 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5092 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0867 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0836 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0773 -DE/DX = 0.0 ! ! A1 A(6,1,7) 121.8433 -DE/DX = 0.0 ! ! A2 A(6,1,13) 121.7805 -DE/DX = 0.0 ! ! A3 A(7,1,13) 116.3759 -DE/DX = 0.0 ! ! A4 A(3,2,8) 121.7762 -DE/DX = 0.0 ! ! A5 A(3,2,14) 121.9619 -DE/DX = 0.0 ! ! A6 A(8,2,14) 116.2618 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.5352 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.9157 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.5426 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.7678 -DE/DX = 0.0 ! ! A11 A(3,4,10) 109.7277 -DE/DX = 0.0 ! ! A12 A(3,4,16) 109.7478 -DE/DX = 0.0 ! ! A13 A(5,4,10) 108.6384 -DE/DX = 0.0 ! ! A14 A(5,4,16) 109.3217 -DE/DX = 0.0 ! ! A15 A(10,4,16) 107.5357 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.8589 -DE/DX = 0.0 ! ! A17 A(4,5,11) 108.4599 -DE/DX = 0.0 ! ! A18 A(4,5,15) 109.1871 -DE/DX = 0.0 ! ! A19 A(6,5,11) 109.0712 -DE/DX = 0.0 ! ! A20 A(6,5,15) 110.2833 -DE/DX = 0.0 ! ! A21 A(11,5,15) 107.8796 -DE/DX = 0.0 ! ! A22 A(1,6,5) 125.0338 -DE/DX = 0.0 ! ! A23 A(1,6,12) 119.6742 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.2912 -DE/DX = 0.0 ! ! D1 D(7,1,6,5) 179.8628 -DE/DX = 0.0 ! ! D2 D(7,1,6,12) 0.1974 -DE/DX = 0.0 ! ! D3 D(13,1,6,5) -0.3401 -DE/DX = 0.0 ! ! D4 D(13,1,6,12) -180.0055 -DE/DX = 0.0 ! ! D5 D(8,2,3,4) -179.4437 -DE/DX = 0.0 ! ! D6 D(8,2,3,9) -0.4125 -DE/DX = 0.0 ! ! D7 D(14,2,3,4) 0.6518 -DE/DX = 0.0 ! ! D8 D(14,2,3,9) 179.683 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 120.9004 -DE/DX = 0.0 ! ! D10 D(2,3,4,10) -118.5166 -DE/DX = 0.0 ! ! D11 D(2,3,4,16) -0.5588 -DE/DX = 0.0 ! ! D12 D(9,3,4,5) -58.1689 -DE/DX = 0.0 ! ! D13 D(9,3,4,10) 62.4141 -DE/DX = 0.0 ! ! D14 D(9,3,4,16) -179.6281 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 67.6808 -DE/DX = 0.0 ! ! D16 D(3,4,5,11) -171.9833 -DE/DX = 0.0 ! ! D17 D(3,4,5,15) -54.6689 -DE/DX = 0.0 ! ! D18 D(10,4,5,6) -53.5354 -DE/DX = 0.0 ! ! D19 D(10,4,5,11) 66.8004 -DE/DX = 0.0 ! ! D20 D(10,4,5,15) -175.8851 -DE/DX = 0.0 ! ! D21 D(16,4,5,6) -170.6141 -DE/DX = 0.0 ! ! D22 D(16,4,5,11) -50.2782 -DE/DX = 0.0 ! ! D23 D(16,4,5,15) 67.0362 -DE/DX = 0.0 ! ! D24 D(4,5,6,1) -117.2387 -DE/DX = 0.0 ! ! D25 D(4,5,6,12) 62.4397 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) 122.7829 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) -57.5386 -DE/DX = 0.0 ! ! D28 D(15,5,6,1) 4.4826 -DE/DX = 0.0 ! ! D29 D(15,5,6,12) -175.839 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.999402 -1.082888 -0.726540 2 6 0 -1.933566 -0.265556 1.942643 3 6 0 -1.263233 -0.254877 0.809861 4 6 0 -0.781246 0.993193 0.113148 5 6 0 0.762148 0.995527 -0.062128 6 6 0 1.219221 -0.067253 -1.031340 7 1 0 2.291682 -1.812029 -1.458127 8 1 0 -2.247973 -1.182013 2.404835 9 1 0 -1.011501 -1.181876 0.327052 10 1 0 -1.242528 1.066853 -0.868543 11 1 0 1.064587 1.970257 -0.435421 12 1 0 0.856067 0.042486 -2.039587 13 1 0 2.380791 -1.224993 0.267857 14 1 0 -2.198110 0.641042 2.455773 15 1 0 1.230519 0.849308 0.904043 16 1 0 -1.079216 1.867856 0.680606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.822946 0.000000 3 C 3.700124 1.316304 0.000000 4 C 3.570321 2.501868 1.508443 0.000000 5 C 2.508396 3.588358 2.534964 1.553317 0.000000 6 C 1.316472 4.338660 3.096418 2.536980 1.509235 7 H 1.073450 5.639995 4.495098 4.447591 3.488647 8 H 5.277834 1.073484 2.091229 3.483482 4.459643 9 H 3.191456 2.073640 1.075082 2.197658 2.835203 10 H 3.892513 3.186787 2.136455 1.087162 2.161971 11 H 3.206294 4.432040 3.452637 2.159325 1.086700 12 H 2.073107 4.871868 3.563595 2.866863 2.197146 13 H 1.074465 4.726426 3.809698 3.865587 2.767599 14 H 5.542396 1.074804 2.094204 2.760327 3.902385 15 H 2.642605 3.511843 2.728899 2.166430 1.083622 16 H 4.490527 2.621850 2.134612 1.084357 2.168693 6 7 8 9 10 6 C 0.000000 7 H 2.092023 0.000000 8 H 5.007138 5.993986 0.000000 9 H 2.839672 3.807227 2.417860 0.000000 10 H 2.715310 4.596325 4.096746 2.557265 0.000000 11 H 2.128492 4.105773 5.383022 3.850643 2.515256 12 H 1.077258 2.416259 5.557639 3.253898 2.612427 13 H 2.092252 1.825260 5.098429 3.393082 4.435358 14 H 4.933537 6.441614 1.824448 3.043439 3.485043 15 H 2.141476 3.713304 4.298668 3.079818 3.050466 16 H 3.458066 5.429427 3.693327 3.070904 1.751610 11 12 13 14 15 11 H 0.000000 12 H 2.516571 0.000000 13 H 3.526559 3.042299 0.000000 14 H 4.557522 5.467589 5.406976 0.000000 15 H 1.754488 3.075083 2.455725 3.769182 0.000000 16 H 2.419069 3.804832 4.659155 2.430682 2.534213 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 2.276199 -0.969550 0.132915 2 6 0 -2.538015 -0.683509 0.181205 3 6 0 -1.352427 -0.402260 -0.316725 4 6 0 -0.702903 0.958099 -0.262453 5 6 0 0.659752 0.916524 0.482016 6 6 0 1.696825 0.135330 -0.287401 7 1 0 3.007766 -1.485943 -0.459067 8 1 0 -2.954781 -1.671212 0.125381 9 1 0 -0.772322 -1.174416 -0.789011 10 1 0 -0.536249 1.325720 -1.271910 11 1 0 1.010252 1.936467 0.615373 12 1 0 1.954834 0.539024 -1.252258 13 1 0 2.044489 -1.401592 1.089014 14 1 0 -3.143436 0.061508 0.664548 15 1 0 0.515634 0.483101 1.464672 16 1 0 -1.362769 1.659545 0.235924 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086107 1.9300334 1.6594619 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74785 -0.65285 -0.63719 -0.60049 Alpha occ. eigenvalues -- -0.59748 -0.54805 -0.52246 -0.50760 -0.47400 Alpha occ. eigenvalues -- -0.46479 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30099 0.30628 Alpha virt. eigenvalues -- 0.30957 0.33290 0.35808 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38116 0.38942 0.43548 0.50523 0.52540 Alpha virt. eigenvalues -- 0.59831 0.60601 0.86677 0.87432 0.94276 Alpha virt. eigenvalues -- 0.95010 0.96972 1.01302 1.02698 1.04078 Alpha virt. eigenvalues -- 1.08674 1.10366 1.11577 1.11996 1.14075 Alpha virt. eigenvalues -- 1.17226 1.19477 1.29577 1.31552 1.34793 Alpha virt. eigenvalues -- 1.34973 1.38377 1.40009 1.40322 1.43620 Alpha virt. eigenvalues -- 1.44691 1.53742 1.59658 1.63886 1.66029 Alpha virt. eigenvalues -- 1.73922 1.77061 2.01328 2.08156 2.32998 Alpha virt. eigenvalues -- 2.48420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195633 0.000054 0.000107 0.000616 -0.078885 0.541993 2 C 0.000054 5.195711 0.544585 -0.080351 0.000542 0.000198 3 C 0.000107 0.544585 5.290731 0.265640 -0.090470 -0.000175 4 C 0.000616 -0.080351 0.265640 5.462620 0.248894 -0.091492 5 C -0.078885 0.000542 -0.090470 0.248894 5.455948 0.270141 6 C 0.541993 0.000198 -0.000175 -0.091492 0.270141 5.288908 7 H 0.395996 0.000000 0.000002 -0.000071 0.002579 -0.051580 8 H 0.000000 0.396779 -0.051776 0.002671 -0.000070 0.000001 9 H 0.001676 -0.038959 0.394978 -0.039539 -0.001733 0.004266 10 H 0.000180 0.000660 -0.048375 0.383739 -0.048719 -0.001455 11 H 0.001057 -0.000026 0.004084 -0.044828 0.386859 -0.048687 12 H -0.041052 0.000000 0.000155 0.000035 -0.040644 0.397752 13 H 0.399408 0.000004 0.000066 0.000001 -0.001785 -0.054380 14 H 0.000000 0.399799 -0.054820 -0.001840 0.000012 -0.000001 15 H 0.001851 0.000861 -0.000312 -0.041341 0.388725 -0.048861 16 H -0.000048 0.001974 -0.050604 0.393967 -0.037500 0.003525 7 8 9 10 11 12 1 C 0.395996 0.000000 0.001676 0.000180 0.001057 -0.041052 2 C 0.000000 0.396779 -0.038959 0.000660 -0.000026 0.000000 3 C 0.000002 -0.051776 0.394978 -0.048375 0.004084 0.000155 4 C -0.000071 0.002671 -0.039539 0.383739 -0.044828 0.000035 5 C 0.002579 -0.000070 -0.001733 -0.048719 0.386859 -0.040644 6 C -0.051580 0.000001 0.004266 -0.001455 -0.048687 0.397752 7 H 0.466338 0.000000 0.000035 0.000000 -0.000063 -0.002096 8 H 0.000000 0.467846 -0.001941 -0.000066 0.000001 0.000000 9 H 0.000035 -0.001941 0.441860 -0.000045 0.000021 0.000078 10 H 0.000000 -0.000066 -0.000045 0.514259 -0.000457 0.001981 11 H -0.000063 0.000001 0.000021 -0.000457 0.503786 -0.000652 12 H -0.002096 0.000000 0.000078 0.001981 -0.000652 0.460414 13 H -0.021368 0.000000 0.000050 0.000006 0.000055 0.002299 14 H 0.000000 -0.021972 0.002189 0.000083 -0.000001 0.000000 15 H 0.000054 -0.000011 0.000339 0.003157 -0.021914 0.002210 16 H 0.000001 0.000058 0.002172 -0.023279 -0.002191 -0.000037 13 14 15 16 1 C 0.399408 0.000000 0.001851 -0.000048 2 C 0.000004 0.399799 0.000861 0.001974 3 C 0.000066 -0.054820 -0.000312 -0.050604 4 C 0.000001 -0.001840 -0.041341 0.393967 5 C -0.001785 0.000012 0.388725 -0.037500 6 C -0.054380 -0.000001 -0.048861 0.003525 7 H -0.021368 0.000000 0.000054 0.000001 8 H 0.000000 -0.021972 -0.000011 0.000058 9 H 0.000050 0.002189 0.000339 0.002172 10 H 0.000006 0.000083 0.003157 -0.023279 11 H 0.000055 -0.000001 -0.021914 -0.002191 12 H 0.002299 0.000000 0.002210 -0.000037 13 H 0.464953 0.000000 0.002247 0.000000 14 H 0.000000 0.472544 0.000046 0.002396 15 H 0.002247 0.000046 0.489420 -0.000744 16 H 0.000000 0.002396 -0.000744 0.491650 Mulliken atomic charges: 1 1 C -0.418585 2 C -0.421830 3 C -0.203817 4 C -0.458722 5 C -0.453893 6 C -0.210152 7 H 0.210173 8 H 0.208479 9 H 0.234554 10 H 0.218331 11 H 0.222958 12 H 0.219559 13 H 0.208445 14 H 0.201566 15 H 0.224273 16 H 0.218662 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000033 2 C -0.011785 3 C 0.030737 4 C -0.021729 5 C -0.006662 6 C 0.009407 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1590 Y= 0.2971 Z= -0.0516 Tot= 0.3409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0473 YY= -37.4387 ZZ= -39.2193 XY= -0.8920 XZ= -2.0982 YZ= -0.1638 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1455 YY= 1.4631 ZZ= -0.3175 XY= -0.8920 XZ= -2.0982 YZ= -0.1638 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7588 YYY= -0.4704 ZZZ= -0.0856 XYY= -0.1326 XXY= -4.9273 XXZ= 1.0548 XZZ= 4.0144 YZZ= 0.8161 YYZ= 0.1333 XYZ= -1.8082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8698 YYYY= -212.8814 ZZZZ= -89.9837 XXXY= -11.2493 XXXZ= -30.2541 YYYX= 2.8112 YYYZ= 1.4238 ZZZX= -2.5716 ZZZY= -2.9733 XXYY= -148.5413 XXZZ= -145.8879 YYZZ= -50.9577 XXYZ= 1.2969 YYXZ= 0.0208 ZZXY= -3.3601 N-N= 2.176632027084D+02 E-N=-9.735431280002D+02 KE= 2.312810128787D+02 1|1|UNPC-CH-LAPTOP-03|FOpt|RHF|3-21G|C6H10|RW507|11-Feb-2010|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,1.9994022301,-1 .0828877276,-0.7265397636|C,-1.9335660313,-0.265555672,1.9426434381|C, -1.2632329861,-0.2548772783,0.8098611866|C,-0.7812462951,0.9931934862, 0.1131475072|C,0.7621478575,0.9955269188,-0.0621275976|C,1.2192210738, -0.067253309,-1.031339891|H,2.291681517,-1.8120286799,-1.4581274112|H, -2.2479734899,-1.1820130751,2.4048353727|H,-1.0115011745,-1.1818762422 ,0.3270520319|H,-1.2425277654,1.0668528974,-0.8685427652|H,1.064587409 7,1.970257111,-0.4354214967|H,0.856067417,0.0424860586,-2.0395867187|H ,2.3807905599,-1.2249932548,0.2678568885|H,-2.1981097034,0.6410419434, 2.4557730043|H,1.2305185398,0.84930774,0.9040433525|H,-1.0792157693,1. 8678561537,0.6806058622||Version=IA32W-G09RevA.02|State=1-A|HF=-231.69 26612|RMSD=3.116e-009|RMSF=1.102e-005|Dipole=0.0326991,0.1000479,-0.08 31421|Quadrupole=-2.0294119,1.1444893,0.8849226,-0.8427593,-0.0380837, 0.229727|PG=C01 [X(C6H10)]||@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 14:29:23 2010.