Entering Link 1 = C:\G09W\l1.exe PID= 348. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 30-Nov-2013 ****************************************** %chk=C:\Users\Keir\Dropbox\Physical Computational\gauche2.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; -------------------- gauche2 optimisation -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C(Iso=12) -2.18686 -0.98591 -0.1913 H(Iso=1) -2.66521 -1.81065 0.30158 H(Iso=1) -2.33234 -0.9169 -1.25376 C(Iso=12) -1.45999 -0.10998 0.46851 C(Iso=12) -0.7607 1.07452 -0.15031 H(Iso=1) -1.33351 -0.21506 1.53271 H(Iso=1) -1.1886 1.99162 0.24631 H(Iso=1) -0.9187 1.07916 -1.22368 C(Iso=12) 2.18687 -0.9859 0.1913 H(Iso=1) 2.66521 -1.81064 -0.30158 H(Iso=1) 2.33235 -0.91689 1.25376 C(Iso=12) 1.45999 -0.10998 -0.46851 C(Iso=12) 0.7607 1.07452 0.1503 H(Iso=1) 1.3335 -0.21507 -1.53271 H(Iso=1) 1.1886 1.99162 -0.24632 H(Iso=1) 0.9187 1.07916 1.22367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 estimate D2E/DX2 ! ! R2 R(1,3) 1.0746 estimate D2E/DX2 ! ! R3 R(1,4) 1.3157 estimate D2E/DX2 ! ! R4 R(4,5) 1.5083 estimate D2E/DX2 ! ! R5 R(4,6) 1.0768 estimate D2E/DX2 ! ! R6 R(5,7) 1.087 estimate D2E/DX2 ! ! R7 R(5,8) 1.0849 estimate D2E/DX2 ! ! R8 R(5,13) 1.5508 estimate D2E/DX2 ! ! R9 R(9,10) 1.0733 estimate D2E/DX2 ! ! R10 R(9,11) 1.0746 estimate D2E/DX2 ! ! R11 R(9,12) 1.3157 estimate D2E/DX2 ! ! R12 R(12,13) 1.5083 estimate D2E/DX2 ! ! R13 R(12,14) 1.0768 estimate D2E/DX2 ! ! R14 R(13,15) 1.087 estimate D2E/DX2 ! ! R15 R(13,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2993 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.838 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8625 estimate D2E/DX2 ! ! A4 A(1,4,5) 124.9761 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.7058 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.3181 estimate D2E/DX2 ! ! A7 A(4,5,7) 109.2917 estimate D2E/DX2 ! ! A8 A(4,5,8) 109.9829 estimate D2E/DX2 ! ! A9 A(4,5,13) 112.0433 estimate D2E/DX2 ! ! A10 A(7,5,8) 107.4609 estimate D2E/DX2 ! ! A11 A(7,5,13) 108.3893 estimate D2E/DX2 ! ! A12 A(8,5,13) 109.5504 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.2993 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.838 estimate D2E/DX2 ! ! A15 A(11,9,12) 121.8625 estimate D2E/DX2 ! ! A16 A(9,12,13) 124.976 estimate D2E/DX2 ! ! A17 A(9,12,14) 119.7059 estimate D2E/DX2 ! ! A18 A(13,12,14) 115.3181 estimate D2E/DX2 ! ! A19 A(5,13,12) 112.0433 estimate D2E/DX2 ! ! A20 A(5,13,15) 108.3893 estimate D2E/DX2 ! ! A21 A(5,13,16) 109.5504 estimate D2E/DX2 ! ! A22 A(12,13,15) 109.2917 estimate D2E/DX2 ! ! A23 A(12,13,16) 109.9829 estimate D2E/DX2 ! ! A24 A(15,13,16) 107.461 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.8425 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.1115 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.3294 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.7165 estimate D2E/DX2 ! ! D5 D(1,4,5,7) 115.9032 estimate D2E/DX2 ! ! D6 D(1,4,5,8) -1.843 estimate D2E/DX2 ! ! D7 D(1,4,5,13) -123.9425 estimate D2E/DX2 ! ! D8 D(6,4,5,7) -64.0526 estimate D2E/DX2 ! ! D9 D(6,4,5,8) 178.2012 estimate D2E/DX2 ! ! D10 D(6,4,5,13) 56.1017 estimate D2E/DX2 ! ! D11 D(4,5,13,12) 64.172 estimate D2E/DX2 ! ! D12 D(4,5,13,15) -175.1493 estimate D2E/DX2 ! ! D13 D(4,5,13,16) -58.1742 estimate D2E/DX2 ! ! D14 D(7,5,13,12) -175.1493 estimate D2E/DX2 ! ! D15 D(7,5,13,15) -54.4705 estimate D2E/DX2 ! ! D16 D(7,5,13,16) 62.5046 estimate D2E/DX2 ! ! D17 D(8,5,13,12) -58.1742 estimate D2E/DX2 ! ! D18 D(8,5,13,15) 62.5045 estimate D2E/DX2 ! ! D19 D(8,5,13,16) 179.4797 estimate D2E/DX2 ! ! D20 D(10,9,12,13) -179.8424 estimate D2E/DX2 ! ! D21 D(10,9,12,14) 0.1117 estimate D2E/DX2 ! ! D22 D(11,9,12,13) 0.3294 estimate D2E/DX2 ! ! D23 D(11,9,12,14) -179.7165 estimate D2E/DX2 ! ! D24 D(9,12,13,5) -123.943 estimate D2E/DX2 ! ! D25 D(9,12,13,15) 115.9028 estimate D2E/DX2 ! ! D26 D(9,12,13,16) -1.8435 estimate D2E/DX2 ! ! D27 D(14,12,13,5) 56.1011 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -64.0531 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 178.2006 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -2.186864 -0.985908 -0.191303 2 1 0 -2.665205 -1.810647 0.301582 3 1 0 -2.332336 -0.916898 -1.253761 4 6 0 -1.459993 -0.109975 0.468510 5 6 0 -0.760702 1.074519 -0.150306 6 1 0 -1.333508 -0.215064 1.532707 7 1 0 -1.188604 1.991622 0.246311 8 1 0 -0.918698 1.079160 -1.223675 9 6 0 2.186868 -0.985903 0.191304 10 1 0 2.665210 -1.810643 -0.301579 11 1 0 2.332347 -0.916886 1.253762 12 6 0 1.459991 -0.109977 -0.468510 13 6 0 0.760700 1.074519 0.150304 14 1 0 1.333498 -0.215073 -1.532705 15 1 0 1.188602 1.991620 -0.246316 16 1 0 0.918696 1.079162 1.223673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073285 0.000000 3 H 1.074589 1.824467 0.000000 4 C 1.315657 2.091097 2.092445 0.000000 5 C 2.506188 3.486476 2.766476 1.508299 0.000000 6 H 2.072348 2.415568 3.042143 1.076827 2.196284 7 H 3.170759 4.079296 3.466674 2.130665 1.086960 8 H 2.634111 3.705088 2.446125 2.137880 1.084945 9 C 4.390435 4.922903 4.745122 3.760810 3.612507 10 H 4.922903 5.364432 5.165355 4.527981 4.481508 11 H 4.745129 5.165364 5.295936 3.955954 3.937519 12 C 3.760804 4.527976 3.955943 3.066645 2.536880 13 C 3.612504 4.481506 3.937513 2.536880 1.550816 14 H 3.845321 4.679753 3.742821 3.437950 2.821303 15 H 4.501385 5.441439 4.676690 3.455826 2.156404 16 H 3.988881 4.695274 4.548752 2.764503 2.169843 6 7 8 9 10 6 H 0.000000 7 H 2.558373 0.000000 8 H 3.073227 1.751084 0.000000 9 C 3.845335 4.501388 3.988883 0.000000 10 H 4.679767 5.441441 4.695276 1.073285 0.000000 11 H 3.742841 4.676695 4.548757 1.074590 1.824468 12 C 3.437957 3.455827 2.764504 1.315656 2.091096 13 C 2.821306 2.156405 2.169843 2.506187 3.486476 14 H 4.063210 3.794127 2.615899 2.072348 2.415569 15 H 3.794129 2.427713 2.495702 3.170755 4.079293 16 H 2.615902 2.495703 3.060315 2.634111 3.705088 11 12 13 14 15 11 H 0.000000 12 C 2.092445 0.000000 13 C 2.766476 1.508300 0.000000 14 H 3.042144 1.076827 2.196284 0.000000 15 H 3.466669 2.130665 1.086960 2.558376 0.000000 16 H 2.446124 2.137881 1.084945 3.073227 1.751084 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 -2.186864 -0.985908 -0.191303 2 1 0 -2.665205 -1.810647 0.301582 3 1 0 -2.332336 -0.916898 -1.253761 4 6 0 -1.459993 -0.109975 0.468510 5 6 0 -0.760702 1.074519 -0.150306 6 1 0 -1.333508 -0.215064 1.532707 7 1 0 -1.188604 1.991622 0.246311 8 1 0 -0.918698 1.079160 -1.223675 9 6 0 2.186868 -0.985904 0.191304 10 1 0 2.665210 -1.810644 -0.301579 11 1 0 2.332347 -0.916887 1.253762 12 6 0 1.459991 -0.109977 -0.468510 13 6 0 0.760700 1.074519 0.150304 14 1 0 1.333498 -0.215073 -1.532705 15 1 0 1.188602 1.991620 -0.246316 16 1 0 0.918696 1.079162 1.223673 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7451780 2.1863234 1.7837630 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7355894150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19751374. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608512871 A.U. after 12 cycles Convg = 0.5788D-08 -V/T = 2.0091 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18386 -10.18367 -10.17975 -10.17974 -10.16735 Alpha occ. eigenvalues -- -10.16735 -0.81021 -0.76656 -0.71253 -0.63020 Alpha occ. eigenvalues -- -0.55489 -0.55253 -0.46845 -0.45750 -0.43190 Alpha occ. eigenvalues -- -0.43001 -0.39516 -0.36991 -0.35443 -0.33594 Alpha occ. eigenvalues -- -0.32766 -0.25226 -0.25083 Alpha virt. eigenvalues -- 0.02963 0.03181 0.11461 0.11643 0.13432 Alpha virt. eigenvalues -- 0.14773 0.15775 0.17839 0.18517 0.19581 Alpha virt. eigenvalues -- 0.19852 0.20364 0.23873 0.29404 0.31165 Alpha virt. eigenvalues -- 0.36929 0.39080 0.48914 0.49287 0.51608 Alpha virt. eigenvalues -- 0.53756 0.53781 0.58477 0.62044 0.63269 Alpha virt. eigenvalues -- 0.65863 0.66187 0.68780 0.68810 0.71673 Alpha virt. eigenvalues -- 0.75680 0.77663 0.81314 0.86272 0.86397 Alpha virt. eigenvalues -- 0.86836 0.88985 0.90592 0.92551 0.93766 Alpha virt. eigenvalues -- 0.95163 0.96171 0.99100 0.99547 1.11883 Alpha virt. eigenvalues -- 1.12335 1.17490 1.24866 1.33248 1.36257 Alpha virt. eigenvalues -- 1.38604 1.48141 1.49711 1.61344 1.63269 Alpha virt. eigenvalues -- 1.67990 1.71173 1.76378 1.86876 1.89633 Alpha virt. eigenvalues -- 1.90126 1.96647 1.99657 2.00470 2.03517 Alpha virt. eigenvalues -- 2.13810 2.17522 2.21714 2.24347 2.26907 Alpha virt. eigenvalues -- 2.34656 2.37855 2.46503 2.48196 2.52278 Alpha virt. eigenvalues -- 2.60264 2.61663 2.78685 2.81647 2.89449 Alpha virt. eigenvalues -- 2.91909 4.09941 4.16415 4.19591 4.36675 Alpha virt. eigenvalues -- 4.38874 4.51838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993678 0.365812 0.370073 0.697559 -0.033108 -0.048272 2 H 0.365812 0.571818 -0.046164 -0.023835 0.005537 -0.009170 3 H 0.370073 -0.046164 0.578667 -0.034891 -0.014284 0.006736 4 C 0.697559 -0.023835 -0.034891 4.737519 0.400153 0.369081 5 C -0.033108 0.005537 -0.014284 0.400153 5.063876 -0.060784 6 H -0.048272 -0.009170 0.006736 0.369081 -0.060784 0.614495 7 H 0.000449 -0.000230 0.000217 -0.035187 0.363078 -0.001324 8 H -0.006834 0.000044 0.007302 -0.039293 0.369603 0.005627 9 C -0.000214 0.000015 0.000009 0.001582 -0.000995 0.000304 10 H 0.000015 0.000000 0.000000 -0.000030 -0.000152 0.000001 11 H 0.000009 0.000000 0.000000 -0.000019 0.000264 0.000022 12 C 0.001582 -0.000030 -0.000019 0.002092 -0.048080 -0.000606 13 C -0.000995 -0.000152 0.000264 -0.048080 0.339685 -0.001661 14 H 0.000304 0.000001 0.000022 -0.000606 -0.001661 0.000046 15 H -0.000107 0.000004 -0.000009 0.005061 -0.036524 -0.000050 16 H 0.000194 0.000004 0.000017 -0.005945 -0.037147 0.004147 7 8 9 10 11 12 1 C 0.000449 -0.006834 -0.000214 0.000015 0.000009 0.001582 2 H -0.000230 0.000044 0.000015 0.000000 0.000000 -0.000030 3 H 0.000217 0.007302 0.000009 0.000000 0.000000 -0.000019 4 C -0.035187 -0.039293 0.001582 -0.000030 -0.000019 0.002092 5 C 0.363078 0.369603 -0.000995 -0.000152 0.000264 -0.048080 6 H -0.001324 0.005627 0.000304 0.000001 0.000022 -0.000606 7 H 0.599559 -0.034807 -0.000107 0.000004 -0.000009 0.005061 8 H -0.034807 0.595015 0.000194 0.000004 0.000017 -0.005945 9 C -0.000107 0.000194 4.993679 0.365812 0.370073 0.697559 10 H 0.000004 0.000004 0.365812 0.571818 -0.046164 -0.023835 11 H -0.000009 0.000017 0.370073 -0.046164 0.578667 -0.034891 12 C 0.005061 -0.005945 0.697559 -0.023835 -0.034891 4.737518 13 C -0.036524 -0.037147 -0.033108 0.005537 -0.014284 0.400153 14 H -0.000050 0.004147 -0.048272 -0.009170 0.006736 0.369081 15 H -0.003046 -0.002655 0.000449 -0.000230 0.000217 -0.035187 16 H -0.002655 0.005347 -0.006834 0.000044 0.007302 -0.039293 13 14 15 16 1 C -0.000995 0.000304 -0.000107 0.000194 2 H -0.000152 0.000001 0.000004 0.000004 3 H 0.000264 0.000022 -0.000009 0.000017 4 C -0.048080 -0.000606 0.005061 -0.005945 5 C 0.339685 -0.001661 -0.036524 -0.037147 6 H -0.001661 0.000046 -0.000050 0.004147 7 H -0.036524 -0.000050 -0.003046 -0.002655 8 H -0.037147 0.004147 -0.002655 0.005347 9 C -0.033108 -0.048272 0.000449 -0.006834 10 H 0.005537 -0.009170 -0.000230 0.000044 11 H -0.014284 0.006736 0.000217 0.007302 12 C 0.400153 0.369081 -0.035187 -0.039293 13 C 5.063876 -0.060784 0.363078 0.369603 14 H -0.060784 0.614495 -0.001324 0.005627 15 H 0.363078 -0.001324 0.599558 -0.034807 16 H 0.369603 0.005627 -0.034807 0.595014 Mulliken atomic charges: 1 1 C -0.340144 2 H 0.136347 3 H 0.132060 4 C -0.025161 5 C -0.309460 6 H 0.121408 7 H 0.145571 8 H 0.139380 9 C -0.340144 10 H 0.136347 11 H 0.132060 12 C -0.025161 13 C -0.309460 14 H 0.121408 15 H 0.145571 16 H 0.139380 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.071737 4 C 0.096247 5 C -0.024510 9 C -0.071737 12 C 0.096247 13 C -0.024509 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 733.6820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4318 Z= 0.0000 Tot= 0.4318 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3904 YY= -37.4092 ZZ= -35.7586 XY= 0.0000 XZ= 0.3395 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5377 YY= 0.4435 ZZ= 2.0941 XY= 0.0000 XZ= 0.3395 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 1.3301 ZZZ= 0.0000 XYY= 0.0000 XXY= -6.1019 XXZ= 0.0001 XZZ= 0.0000 YZZ= -0.5702 YYZ= 0.0000 XYZ= 0.3708 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -690.1859 YYYY= -249.8785 ZZZZ= -98.1801 XXXY= 0.0000 XXXZ= 5.2109 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.8872 ZZZY= 0.0000 XXYY= -137.5677 XXZZ= -120.0705 YYZZ= -59.5678 XXYZ= 0.0000 YYXZ= -3.7881 ZZXY= 0.0000 N-N= 2.187355894150D+02 E-N=-9.797392494976D+02 KE= 2.325023073463D+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 -0.006636230 -0.008533759 -0.004667721 2 1 -0.004578126 -0.007799278 0.004449747 3 1 -0.001355659 0.000740952 -0.009859069 4 6 0.009448798 0.017428044 -0.001679004 5 6 0.006007947 -0.008546820 0.008438474 6 1 0.001054076 -0.001339962 0.010251036 7 1 -0.003089552 0.007536767 0.002274662 8 1 -0.001964237 0.000514015 -0.008029295 9 6 0.006637242 -0.008534529 0.004668961 10 1 0.004578006 -0.007799188 -0.004449594 11 1 0.001355544 0.000740980 0.009858045 12 6 -0.009449780 0.017428925 0.001679092 13 6 -0.006008024 -0.008547356 -0.008438594 14 1 -0.001054033 -0.001340035 -0.010251270 15 1 0.003089717 0.007537144 -0.002274708 16 1 0.001964310 0.000514100 0.008029238 ------------------------------------------------------------------- Cartesian Forces: Max 0.017428925 RMS 0.006964683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022379513 RMS 0.005362069 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00656 0.00656 0.01725 0.01725 Eigenvalues --- 0.03204 0.03204 0.03204 0.03204 0.04123 Eigenvalues --- 0.04123 0.05420 0.05420 0.09225 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 0.27582 0.31522 0.31522 Eigenvalues --- 0.35166 0.35166 0.35403 0.35403 0.36380 Eigenvalues --- 0.36380 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63026 0.63026 RFO step: Lambda=-4.37169347D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03961344 RMS(Int)= 0.00019217 Iteration 2 RMS(Cart)= 0.00026552 RMS(Int)= 0.00002475 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02821 0.01008 0.00000 0.02705 0.02705 2.05526 R2 2.03068 0.00998 0.00000 0.02690 0.02690 2.05758 R3 2.48623 0.02238 0.00000 0.03526 0.03526 2.52149 R4 2.85027 -0.00005 0.00000 -0.00015 -0.00015 2.85012 R5 2.03491 0.01039 0.00000 0.02821 0.02821 2.06312 R6 2.05406 0.00841 0.00000 0.02361 0.02361 2.07767 R7 2.05025 0.00823 0.00000 0.02297 0.02297 2.07322 R8 2.93062 0.00086 0.00000 0.00308 0.00308 2.93370 R9 2.02821 0.01008 0.00000 0.02705 0.02705 2.05526 R10 2.03068 0.00998 0.00000 0.02690 0.02690 2.05758 R11 2.48623 0.02238 0.00000 0.03526 0.03526 2.52149 R12 2.85027 -0.00005 0.00000 -0.00015 -0.00015 2.85012 R13 2.03491 0.01039 0.00000 0.02821 0.02821 2.06312 R14 2.05406 0.00841 0.00000 0.02361 0.02361 2.07767 R15 2.05025 0.00823 0.00000 0.02297 0.02297 2.07322 A1 2.02981 -0.00008 0.00000 -0.00051 -0.00051 2.02929 A2 2.12647 0.00033 0.00000 0.00201 0.00201 2.12849 A3 2.12690 -0.00025 0.00000 -0.00149 -0.00150 2.12541 A4 2.18124 0.00162 0.00000 0.00721 0.00720 2.18845 A5 2.08926 -0.00118 0.00000 -0.00585 -0.00585 2.08341 A6 2.01268 -0.00044 0.00000 -0.00136 -0.00136 2.01132 A7 1.90750 -0.00075 0.00000 -0.00094 -0.00093 1.90657 A8 1.91956 -0.00148 0.00000 -0.00458 -0.00467 1.91489 A9 1.95553 0.00400 0.00000 0.02100 0.02095 1.97648 A10 1.87555 0.00004 0.00000 -0.01070 -0.01073 1.86482 A11 1.89175 -0.00145 0.00000 -0.00738 -0.00741 1.88434 A12 1.91201 -0.00053 0.00000 0.00123 0.00118 1.91320 A13 2.02981 -0.00008 0.00000 -0.00051 -0.00051 2.02929 A14 2.12647 0.00033 0.00000 0.00201 0.00201 2.12849 A15 2.12690 -0.00025 0.00000 -0.00150 -0.00150 2.12541 A16 2.18124 0.00162 0.00000 0.00721 0.00721 2.18845 A17 2.08926 -0.00118 0.00000 -0.00585 -0.00585 2.08341 A18 2.01268 -0.00044 0.00000 -0.00136 -0.00136 2.01132 A19 1.95553 0.00400 0.00000 0.02100 0.02095 1.97648 A20 1.89175 -0.00145 0.00000 -0.00738 -0.00741 1.88434 A21 1.91201 -0.00053 0.00000 0.00123 0.00118 1.91320 A22 1.90750 -0.00075 0.00000 -0.00094 -0.00093 1.90657 A23 1.91956 -0.00148 0.00000 -0.00458 -0.00467 1.91489 A24 1.87555 0.00004 0.00000 -0.01070 -0.01073 1.86482 D1 -3.13884 -0.00001 0.00000 -0.00044 -0.00044 -3.13929 D2 0.00195 0.00003 0.00000 0.00105 0.00105 0.00300 D3 0.00575 -0.00007 0.00000 -0.00221 -0.00221 0.00354 D4 -3.13665 -0.00004 0.00000 -0.00072 -0.00072 -3.13736 D5 2.02289 -0.00051 0.00000 -0.00760 -0.00761 2.01528 D6 -0.03217 0.00076 0.00000 0.00864 0.00863 -0.02353 D7 -2.16321 -0.00026 0.00000 -0.00405 -0.00403 -2.16724 D8 -1.11793 -0.00054 0.00000 -0.00904 -0.00905 -1.12698 D9 3.11020 0.00073 0.00000 0.00721 0.00720 3.11740 D10 0.97916 -0.00029 0.00000 -0.00548 -0.00547 0.97369 D11 1.12001 -0.00003 0.00000 0.01234 0.01240 1.13241 D12 -3.05693 0.00058 0.00000 0.01940 0.01942 -3.03751 D13 -1.01533 -0.00048 0.00000 0.00309 0.00310 -1.01223 D14 -3.05693 0.00058 0.00000 0.01940 0.01942 -3.03751 D15 -0.95069 0.00119 0.00000 0.02646 0.02643 -0.92426 D16 1.09091 0.00012 0.00000 0.01015 0.01012 1.10103 D17 -1.01533 -0.00048 0.00000 0.00309 0.00310 -1.01223 D18 1.09091 0.00012 0.00000 0.01015 0.01012 1.10103 D19 3.13251 -0.00094 0.00000 -0.00617 -0.00620 3.12631 D20 -3.13884 -0.00001 0.00000 -0.00045 -0.00044 -3.13929 D21 0.00195 0.00003 0.00000 0.00105 0.00105 0.00300 D22 0.00575 -0.00007 0.00000 -0.00221 -0.00221 0.00354 D23 -3.13664 -0.00004 0.00000 -0.00072 -0.00072 -3.13736 D24 -2.16321 -0.00026 0.00000 -0.00405 -0.00403 -2.16724 D25 2.02289 -0.00051 0.00000 -0.00760 -0.00761 2.01527 D26 -0.03217 0.00076 0.00000 0.00864 0.00864 -0.02354 D27 0.97915 -0.00029 0.00000 -0.00548 -0.00546 0.97369 D28 -1.11794 -0.00054 0.00000 -0.00904 -0.00905 -1.12698 D29 3.11019 0.00073 0.00000 0.00721 0.00720 3.11739 Item Value Threshold Converged? Maximum Force 0.022380 0.000450 NO RMS Force 0.005362 0.000300 NO Maximum Displacement 0.146788 0.001800 NO RMS Displacement 0.039647 0.001200 NO Predicted change in Energy=-2.214748D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.241774 -0.984332 -0.194055 2 1 0 -2.742882 -1.808223 0.308901 3 1 0 -2.388547 -0.916206 -1.270788 4 6 0 -1.487695 -0.105847 0.469294 5 6 0 -0.762086 1.063689 -0.147476 6 1 0 -1.364067 -0.213694 1.548652 7 1 0 -1.183608 1.999837 0.245900 8 1 0 -0.927394 1.071584 -1.232020 9 6 0 2.241778 -0.984327 0.194056 10 1 0 2.742887 -1.808220 -0.308897 11 1 0 2.388556 -0.916195 1.270788 12 6 0 1.487693 -0.105849 -0.469294 13 6 0 0.762084 1.063690 0.147473 14 1 0 1.364059 -0.213702 -1.548651 15 1 0 1.183606 1.999836 -0.245905 16 1 0 0.927392 1.071587 1.232017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087599 0.000000 3 H 1.088824 1.848422 0.000000 4 C 1.334317 2.121156 2.120401 0.000000 5 C 2.527061 3.518482 2.797712 1.508220 0.000000 6 H 2.097923 2.445534 3.080962 1.091755 2.207020 7 H 3.196645 4.115414 3.500789 2.139224 1.099453 8 H 2.651746 3.736807 2.467343 2.143537 1.097099 9 C 4.500318 5.053595 4.856987 3.841412 3.651604 10 H 5.053595 5.520446 5.296465 4.626173 4.534176 11 H 4.856991 5.296470 5.411130 4.040344 3.982205 12 C 3.841407 4.626168 4.040335 3.119917 2.555952 13 C 3.651601 4.534173 3.982201 2.555952 1.552446 14 H 3.928210 4.781209 3.827894 3.495173 2.848774 15 H 4.543256 5.497857 4.723766 3.475811 2.161429 16 H 4.037833 4.755666 4.605519 2.792981 2.181146 6 7 8 9 10 6 H 0.000000 7 H 2.574772 0.000000 8 H 3.094311 1.763957 0.000000 9 C 3.928221 4.543258 4.037835 0.000000 10 H 4.781220 5.497859 4.755669 1.087599 0.000000 11 H 3.827910 4.723769 4.605523 1.088824 1.848422 12 C 3.495178 3.475811 2.792981 1.334317 2.121157 13 C 2.848776 2.161429 2.181146 2.527061 3.518482 14 H 4.127464 3.822404 2.646313 2.097923 2.445535 15 H 3.822406 2.417762 2.508066 3.196643 4.115412 16 H 2.646316 2.508066 3.084106 2.651746 3.736806 11 12 13 14 15 11 H 0.000000 12 C 2.120401 0.000000 13 C 2.797712 1.508221 0.000000 14 H 3.080962 1.091755 2.207020 0.000000 15 H 3.500786 2.139224 1.099453 2.574774 0.000000 16 H 2.467343 2.143537 1.097099 3.094311 1.763958 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 -2.241851 -0.983217 -0.193163 2 1 0 -2.742759 -1.807109 0.309991 3 1 0 -2.389053 -0.915090 -1.269838 4 6 0 -1.487508 -0.104733 0.469886 5 6 0 -0.762144 1.064804 -0.147172 6 1 0 -1.363451 -0.212580 1.549195 7 1 0 -1.183509 2.000951 0.246371 8 1 0 -0.927884 1.072699 -1.231651 9 6 0 2.241854 -0.983214 0.193164 10 1 0 2.742763 -1.807106 -0.309988 11 1 0 2.389061 -0.915082 1.269838 12 6 0 1.487506 -0.104735 -0.469885 13 6 0 0.762143 1.064804 0.147170 14 1 0 1.363443 -0.212587 -1.549193 15 1 0 1.183508 2.000950 -0.246375 16 1 0 0.927882 1.072700 1.231649 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7701411 2.0986108 1.7302622 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5307240005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19751374. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610631061 A.U. after 11 cycles Convg = 0.5078D-08 -V/T = 2.0104 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 0.000505987 0.000337643 0.000912995 2 1 0.000245124 0.000554282 0.000050707 3 1 0.000270011 0.000228968 0.000255020 4 6 0.000161723 0.001045449 -0.001830840 5 6 0.001256248 -0.002382077 0.001715537 6 1 -0.000398328 -0.000637236 0.000019460 7 1 -0.000009185 0.000541594 -0.000155984 8 1 -0.000231921 0.000311383 -0.000448032 9 6 -0.000505942 0.000337566 -0.000912986 10 1 -0.000245168 0.000554298 -0.000050738 11 1 -0.000270031 0.000229000 -0.000255015 12 6 -0.000161805 0.001045596 0.001830897 13 6 -0.001256219 -0.002382265 -0.001715583 14 1 0.000398383 -0.000637255 -0.000019483 15 1 0.000009183 0.000541620 0.000155988 16 1 0.000231940 0.000311435 0.000448056 ------------------------------------------------------------------- Cartesian Forces: Max 0.002382265 RMS 0.000857943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001921257 RMS 0.000588866 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= -2.12D-03 DEPred=-2.21D-03 R= 9.56D-01 SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D-01 3.4377D-01 Trust test= 9.56D-01 RLast= 1.15D-01 DXMaxT set to 3.44D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00656 0.00656 0.01721 0.01722 Eigenvalues --- 0.03204 0.03204 0.03204 0.03205 0.03977 Eigenvalues --- 0.03980 0.05331 0.05388 0.09424 0.09428 Eigenvalues --- 0.12876 0.12898 0.15904 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21650 0.21965 Eigenvalues --- 0.22000 0.22014 0.27523 0.31051 0.31522 Eigenvalues --- 0.34887 0.35166 0.35306 0.35403 0.36376 Eigenvalues --- 0.36380 0.36656 0.36705 0.36818 0.37739 Eigenvalues --- 0.63026 0.67059 RFO step: Lambda=-8.30756923D-05 EMin= 2.30261217D-03 Quartic linear search produced a step of -0.01656. Iteration 1 RMS(Cart)= 0.00888819 RMS(Int)= 0.00003012 Iteration 2 RMS(Cart)= 0.00003988 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05526 -0.00051 -0.00045 -0.00045 -0.00090 2.05437 R2 2.05758 -0.00027 -0.00045 0.00017 -0.00028 2.05730 R3 2.52149 -0.00192 -0.00058 -0.00180 -0.00239 2.51911 R4 2.85012 -0.00181 0.00000 -0.00564 -0.00563 2.84449 R5 2.06312 0.00004 -0.00047 0.00105 0.00058 2.06370 R6 2.07767 0.00041 -0.00039 0.00194 0.00155 2.07921 R7 2.07322 0.00048 -0.00038 0.00211 0.00173 2.07494 R8 2.93370 -0.00187 -0.00005 -0.00655 -0.00660 2.92710 R9 2.05526 -0.00051 -0.00045 -0.00045 -0.00090 2.05437 R10 2.05758 -0.00027 -0.00045 0.00017 -0.00028 2.05730 R11 2.52149 -0.00192 -0.00058 -0.00180 -0.00239 2.51911 R12 2.85012 -0.00181 0.00000 -0.00564 -0.00563 2.84449 R13 2.06312 0.00004 -0.00047 0.00105 0.00058 2.06370 R14 2.07767 0.00041 -0.00039 0.00194 0.00155 2.07921 R15 2.07322 0.00048 -0.00038 0.00211 0.00173 2.07494 A1 2.02929 0.00044 0.00001 0.00269 0.00269 2.03199 A2 2.12849 -0.00019 -0.00003 -0.00109 -0.00112 2.12736 A3 2.12541 -0.00025 0.00002 -0.00159 -0.00157 2.12384 A4 2.18845 -0.00004 -0.00012 0.00006 -0.00006 2.18839 A5 2.08341 -0.00075 0.00010 -0.00485 -0.00476 2.07866 A6 2.01132 0.00079 0.00002 0.00479 0.00482 2.01614 A7 1.90657 0.00000 0.00002 0.00088 0.00090 1.90747 A8 1.91489 -0.00017 0.00008 0.00051 0.00059 1.91548 A9 1.97648 0.00065 -0.00035 0.00457 0.00422 1.98070 A10 1.86482 -0.00010 0.00018 -0.00424 -0.00406 1.86075 A11 1.88434 -0.00035 0.00012 -0.00282 -0.00270 1.88164 A12 1.91320 -0.00007 -0.00002 0.00052 0.00049 1.91369 A13 2.02929 0.00044 0.00001 0.00269 0.00269 2.03199 A14 2.12849 -0.00019 -0.00003 -0.00109 -0.00112 2.12736 A15 2.12541 -0.00025 0.00002 -0.00159 -0.00157 2.12384 A16 2.18845 -0.00004 -0.00012 0.00006 -0.00006 2.18839 A17 2.08341 -0.00075 0.00010 -0.00485 -0.00476 2.07866 A18 2.01132 0.00079 0.00002 0.00479 0.00482 2.01614 A19 1.97648 0.00065 -0.00035 0.00457 0.00422 1.98070 A20 1.88434 -0.00035 0.00012 -0.00282 -0.00270 1.88164 A21 1.91320 -0.00007 -0.00002 0.00052 0.00049 1.91369 A22 1.90657 0.00000 0.00002 0.00088 0.00090 1.90747 A23 1.91489 -0.00017 0.00008 0.00051 0.00059 1.91548 A24 1.86482 -0.00010 0.00018 -0.00424 -0.00406 1.86075 D1 -3.13929 0.00013 0.00001 0.00434 0.00435 -3.13494 D2 0.00300 0.00010 -0.00002 0.00266 0.00264 0.00564 D3 0.00354 0.00006 0.00004 0.00206 0.00209 0.00564 D4 -3.13736 0.00003 0.00001 0.00037 0.00039 -3.13697 D5 2.01528 -0.00008 0.00013 -0.00216 -0.00204 2.01324 D6 -0.02353 0.00014 -0.00014 0.00214 0.00200 -0.02153 D7 -2.16724 -0.00010 0.00007 -0.00213 -0.00206 -2.16930 D8 -1.12698 -0.00005 0.00015 -0.00054 -0.00039 -1.12737 D9 3.11740 0.00017 -0.00012 0.00377 0.00365 3.12105 D10 0.97369 -0.00007 0.00009 -0.00051 -0.00042 0.97328 D11 1.13241 0.00003 -0.00021 0.00979 0.00958 1.14200 D12 -3.03751 0.00020 -0.00032 0.01185 0.01153 -3.02599 D13 -1.01223 -0.00015 -0.00005 0.00552 0.00547 -1.00676 D14 -3.03751 0.00020 -0.00032 0.01185 0.01153 -3.02599 D15 -0.92426 0.00037 -0.00044 0.01391 0.01347 -0.91079 D16 1.10103 0.00002 -0.00017 0.00758 0.00741 1.10844 D17 -1.01223 -0.00015 -0.00005 0.00552 0.00547 -1.00676 D18 1.10103 0.00002 -0.00017 0.00758 0.00741 1.10844 D19 3.12631 -0.00034 0.00010 0.00126 0.00136 3.12767 D20 -3.13929 0.00013 0.00001 0.00434 0.00435 -3.13494 D21 0.00300 0.00010 -0.00002 0.00266 0.00264 0.00564 D22 0.00354 0.00006 0.00004 0.00206 0.00209 0.00564 D23 -3.13736 0.00003 0.00001 0.00037 0.00039 -3.13697 D24 -2.16724 -0.00010 0.00007 -0.00213 -0.00206 -2.16930 D25 2.01527 -0.00008 0.00013 -0.00216 -0.00204 2.01323 D26 -0.02354 0.00014 -0.00014 0.00215 0.00200 -0.02153 D27 0.97369 -0.00007 0.00009 -0.00051 -0.00041 0.97327 D28 -1.12698 -0.00005 0.00015 -0.00054 -0.00039 -1.12738 D29 3.11739 0.00017 -0.00012 0.00377 0.00365 3.12104 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.027075 0.001800 NO RMS Displacement 0.008875 0.001200 NO Predicted change in Energy=-4.256355D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.248394 -0.980595 -0.191434 2 1 0 -2.757209 -1.797262 0.314530 3 1 0 -2.390407 -0.914671 -1.268794 4 6 0 -1.491547 -0.104941 0.469961 5 6 0 -0.760225 1.056595 -0.147900 6 1 0 -1.374650 -0.213492 1.550310 7 1 0 -1.178547 1.997380 0.240080 8 1 0 -0.925126 1.063791 -1.233434 9 6 0 2.248397 -0.980590 0.191436 10 1 0 2.757213 -1.797258 -0.314526 11 1 0 2.390413 -0.914661 1.268796 12 6 0 1.491545 -0.104941 -0.469960 13 6 0 0.760223 1.056595 0.147897 14 1 0 1.374646 -0.213498 -1.550308 15 1 0 1.178544 1.997380 -0.240085 16 1 0 0.925124 1.063794 1.233432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087124 0.000000 3 H 1.088678 1.849440 0.000000 4 C 1.333053 2.118965 2.118226 0.000000 5 C 2.523229 3.513728 2.792809 1.505240 0.000000 6 H 2.094169 2.438636 3.077460 1.092063 2.207839 7 H 3.193604 4.110599 3.496476 2.137888 1.100272 8 H 2.648833 3.733409 2.462236 2.142036 1.098012 9 C 4.513061 5.073283 4.863653 3.851171 3.649257 10 H 5.073283 5.550186 5.309198 4.640185 4.532617 11 H 4.863656 5.309202 5.412542 4.045170 3.977361 12 C 3.851168 4.640182 4.045164 3.127665 2.554087 13 C 3.649256 4.532615 3.977358 2.554087 1.548954 14 H 3.944793 4.801891 3.840119 3.508323 2.852640 15 H 4.540331 5.495185 4.719713 3.471787 2.156943 16 H 4.034970 4.752852 4.600892 2.790901 2.179112 6 7 8 9 10 6 H 0.000000 7 H 2.577424 0.000000 8 H 3.095602 1.762684 0.000000 9 C 3.944801 4.540332 4.034972 0.000000 10 H 4.801898 5.495186 4.752853 1.087124 0.000000 11 H 3.840129 4.719715 4.600894 1.088678 1.849440 12 C 3.508326 3.471787 2.790901 1.333053 2.118965 13 C 2.852642 2.156943 2.179112 2.523229 3.513728 14 H 4.143966 3.822598 2.649684 2.094169 2.438636 15 H 3.822600 2.405501 2.506743 3.193603 4.110597 16 H 2.649686 2.506743 3.083643 2.648833 3.733409 11 12 13 14 15 11 H 0.000000 12 C 2.118226 0.000000 13 C 2.792809 1.505240 0.000000 14 H 3.077460 1.092063 2.207839 0.000000 15 H 3.496473 2.137888 1.100272 2.577425 0.000000 16 H 2.462236 2.142036 1.098012 3.095602 1.762684 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 -2.248206 -0.978947 -0.193632 2 1 0 -2.757516 -1.795614 0.311834 3 1 0 -2.389166 -0.913022 -1.271131 4 6 0 -1.492006 -0.103293 0.468503 5 6 0 -0.760080 1.058242 -0.148642 6 1 0 -1.376165 -0.211845 1.548965 7 1 0 -1.178780 1.999027 0.238929 8 1 0 -0.923919 1.065439 -1.234337 9 6 0 2.248209 -0.978944 0.193633 10 1 0 2.757519 -1.795612 -0.311832 11 1 0 2.389172 -0.913016 1.271131 12 6 0 1.492004 -0.103295 -0.468502 13 6 0 0.760079 1.058242 0.148641 14 1 0 1.376160 -0.211851 -1.548964 15 1 0 1.178779 1.999026 -0.238932 16 1 0 0.923918 1.065440 1.234336 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8155079 2.0888456 1.7276203 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6306396029 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19751374. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610681240 A.U. after 9 cycles Convg = 0.5754D-08 -V/T = 2.0103 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 -0.000172350 -0.000221120 0.000019191 2 1 0.000121967 0.000182898 -0.000042503 3 1 0.000066537 0.000020455 0.000148778 4 6 0.000103222 0.000467049 -0.000262090 5 6 0.000285608 -0.000442579 0.000577585 6 1 -0.000098432 -0.000146264 -0.000112300 7 1 -0.000058368 0.000065184 -0.000112706 8 1 -0.000095633 0.000074377 0.000005798 9 6 0.000172348 -0.000221157 -0.000019192 10 1 -0.000121976 0.000182902 0.000042490 11 1 -0.000066538 0.000020468 -0.000148764 12 6 -0.000103241 0.000467094 0.000262106 13 6 -0.000285595 -0.000442623 -0.000577603 14 1 0.000098452 -0.000146263 0.000112298 15 1 0.000058358 0.000065192 0.000112704 16 1 0.000095639 0.000074388 -0.000005792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577603 RMS 0.000218274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000345299 RMS 0.000120468 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 1 2 3 DE= -5.02D-05 DEPred=-4.26D-05 R= 1.18D+00 SS= 1.41D+00 RLast= 3.40D-02 DXNew= 5.7815D-01 1.0195D-01 Trust test= 1.18D+00 RLast= 3.40D-02 DXMaxT set to 3.44D-01 ITU= 1 1 0 Eigenvalues --- 0.00236 0.00656 0.00656 0.01715 0.01720 Eigenvalues --- 0.03191 0.03204 0.03204 0.03214 0.03947 Eigenvalues --- 0.03992 0.04846 0.05383 0.09464 0.09519 Eigenvalues --- 0.12817 0.12929 0.14610 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16015 0.20601 0.21961 Eigenvalues --- 0.22000 0.22053 0.27781 0.30382 0.31522 Eigenvalues --- 0.34998 0.35166 0.35358 0.35403 0.36380 Eigenvalues --- 0.36418 0.36656 0.36711 0.36818 0.37308 Eigenvalues --- 0.63026 0.67576 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.54144622D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22445 -0.22445 Iteration 1 RMS(Cart)= 0.00349774 RMS(Int)= 0.00000542 Iteration 2 RMS(Cart)= 0.00000896 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05437 -0.00021 -0.00020 -0.00042 -0.00062 2.05374 R2 2.05730 -0.00016 -0.00006 -0.00033 -0.00040 2.05691 R3 2.51911 -0.00006 -0.00054 0.00048 -0.00006 2.51905 R4 2.84449 -0.00035 -0.00126 -0.00037 -0.00163 2.84286 R5 2.06370 -0.00011 0.00013 -0.00032 -0.00019 2.06351 R6 2.07921 0.00004 0.00035 -0.00001 0.00033 2.07954 R7 2.07494 0.00001 0.00039 -0.00015 0.00024 2.07518 R8 2.92710 -0.00019 -0.00148 0.00030 -0.00118 2.92592 R9 2.05437 -0.00021 -0.00020 -0.00042 -0.00062 2.05374 R10 2.05730 -0.00016 -0.00006 -0.00033 -0.00040 2.05691 R11 2.51911 -0.00006 -0.00054 0.00048 -0.00006 2.51905 R12 2.84449 -0.00035 -0.00126 -0.00037 -0.00163 2.84286 R13 2.06370 -0.00011 0.00013 -0.00032 -0.00019 2.06351 R14 2.07921 0.00004 0.00035 -0.00001 0.00033 2.07954 R15 2.07494 0.00001 0.00039 -0.00015 0.00024 2.07518 A1 2.03199 0.00008 0.00060 0.00014 0.00075 2.03273 A2 2.12736 -0.00005 -0.00025 -0.00021 -0.00047 2.12690 A3 2.12384 -0.00003 -0.00035 0.00007 -0.00028 2.12355 A4 2.18839 0.00009 -0.00001 0.00054 0.00053 2.18892 A5 2.07866 -0.00023 -0.00107 -0.00086 -0.00193 2.07673 A6 2.01614 0.00014 0.00108 0.00032 0.00140 2.01754 A7 1.90747 -0.00007 0.00020 0.00007 0.00027 1.90774 A8 1.91548 -0.00014 0.00013 -0.00115 -0.00102 1.91446 A9 1.98070 0.00032 0.00095 0.00166 0.00261 1.98331 A10 1.86075 -0.00004 -0.00091 -0.00128 -0.00219 1.85856 A11 1.88164 -0.00006 -0.00061 0.00067 0.00007 1.88171 A12 1.91369 -0.00004 0.00011 -0.00012 -0.00001 1.91368 A13 2.03199 0.00008 0.00060 0.00014 0.00075 2.03273 A14 2.12736 -0.00005 -0.00025 -0.00021 -0.00047 2.12690 A15 2.12384 -0.00003 -0.00035 0.00007 -0.00028 2.12355 A16 2.18839 0.00009 -0.00001 0.00054 0.00053 2.18892 A17 2.07866 -0.00023 -0.00107 -0.00086 -0.00193 2.07673 A18 2.01614 0.00014 0.00108 0.00032 0.00140 2.01754 A19 1.98070 0.00032 0.00095 0.00166 0.00261 1.98331 A20 1.88164 -0.00006 -0.00061 0.00067 0.00007 1.88171 A21 1.91369 -0.00004 0.00011 -0.00012 -0.00001 1.91368 A22 1.90747 -0.00007 0.00020 0.00007 0.00027 1.90774 A23 1.91548 -0.00014 0.00013 -0.00115 -0.00102 1.91446 A24 1.86075 -0.00004 -0.00091 -0.00128 -0.00219 1.85856 D1 -3.13494 0.00000 0.00098 -0.00098 -0.00001 -3.13494 D2 0.00564 0.00001 0.00059 0.00000 0.00060 0.00624 D3 0.00564 0.00001 0.00047 -0.00005 0.00042 0.00606 D4 -3.13697 0.00002 0.00009 0.00094 0.00103 -3.13595 D5 2.01324 -0.00008 -0.00046 -0.00078 -0.00124 2.01200 D6 -0.02153 0.00008 0.00045 0.00138 0.00183 -0.01970 D7 -2.16930 0.00001 -0.00046 0.00122 0.00076 -2.16854 D8 -1.12737 -0.00009 -0.00009 -0.00173 -0.00182 -1.12920 D9 3.12105 0.00007 0.00082 0.00043 0.00125 3.12229 D10 0.97328 0.00000 -0.00009 0.00027 0.00018 0.97345 D11 1.14200 -0.00005 0.00215 -0.00677 -0.00461 1.13738 D12 -3.02599 0.00003 0.00259 -0.00514 -0.00256 -3.02854 D13 -1.00676 -0.00007 0.00123 -0.00635 -0.00513 -1.01188 D14 -3.02599 0.00003 0.00259 -0.00514 -0.00256 -3.02854 D15 -0.91079 0.00011 0.00302 -0.00352 -0.00050 -0.91128 D16 1.10844 0.00002 0.00166 -0.00473 -0.00307 1.10537 D17 -1.00676 -0.00007 0.00123 -0.00635 -0.00513 -1.01188 D18 1.10844 0.00002 0.00166 -0.00473 -0.00307 1.10537 D19 3.12767 -0.00008 0.00031 -0.00594 -0.00564 3.12203 D20 -3.13494 0.00000 0.00098 -0.00098 -0.00001 -3.13494 D21 0.00564 0.00001 0.00059 0.00000 0.00060 0.00624 D22 0.00564 0.00001 0.00047 -0.00005 0.00042 0.00606 D23 -3.13697 0.00002 0.00009 0.00094 0.00103 -3.13595 D24 -2.16930 0.00001 -0.00046 0.00123 0.00076 -2.16854 D25 2.01323 -0.00008 -0.00046 -0.00078 -0.00124 2.01200 D26 -0.02153 0.00008 0.00045 0.00138 0.00183 -0.01970 D27 0.97327 0.00000 -0.00009 0.00027 0.00018 0.97345 D28 -1.12738 -0.00009 -0.00009 -0.00173 -0.00182 -1.12920 D29 3.12104 0.00007 0.00082 0.00043 0.00125 3.12229 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.009636 0.001800 NO RMS Displacement 0.003500 0.001200 NO Predicted change in Energy=-3.824162D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.251063 -0.979207 -0.192829 2 1 0 -2.760126 -1.795754 0.312374 3 1 0 -2.393503 -0.911057 -1.269782 4 6 0 -1.492438 -0.105825 0.469471 5 6 0 -0.760308 1.055442 -0.145829 6 1 0 -1.375443 -0.218591 1.549278 7 1 0 -1.177779 1.996242 0.243525 8 1 0 -0.928092 1.065554 -1.231025 9 6 0 2.251066 -0.979202 0.192831 10 1 0 2.760130 -1.795750 -0.312369 11 1 0 2.393508 -0.911047 1.269784 12 6 0 1.492437 -0.105825 -0.469471 13 6 0 0.760306 1.055443 0.145826 14 1 0 1.375440 -0.218595 -1.549277 15 1 0 1.177776 1.996242 -0.243531 16 1 0 0.928090 1.065558 1.231022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086795 0.000000 3 H 1.088468 1.849410 0.000000 4 C 1.333023 2.118389 2.117857 0.000000 5 C 2.522767 3.512625 2.792438 1.504377 0.000000 6 H 2.092889 2.436128 3.076208 1.091964 2.207926 7 H 3.193061 4.109476 3.495779 2.137463 1.100447 8 H 2.647480 3.731690 2.460878 2.140631 1.098136 9 C 4.518618 5.078690 4.869898 3.853977 3.650047 10 H 5.078690 5.555495 5.315943 4.642354 4.533267 11 H 4.869899 5.315945 5.418936 4.048389 3.977134 12 C 3.853975 4.642352 4.048386 3.129072 2.555023 13 C 3.650046 4.533266 3.977132 2.555023 1.548332 14 H 3.945885 4.801674 3.842207 3.508958 2.855566 15 H 4.540133 5.495028 4.718010 3.472334 2.156577 16 H 4.039237 4.757516 4.603695 2.794826 2.178649 6 7 8 9 10 6 H 0.000000 7 H 2.578671 0.000000 8 H 3.095033 1.761482 0.000000 9 C 3.945890 4.540134 4.039238 0.000000 10 H 4.801679 5.495029 4.757517 1.086795 0.000000 11 H 3.842213 4.718011 4.603696 1.088468 1.849410 12 C 3.508960 3.472334 2.794826 1.333023 2.118389 13 C 2.855567 2.156577 2.178649 2.522767 3.512625 14 H 4.143476 3.826038 2.656423 2.092889 2.436128 15 H 3.826039 2.405382 2.505196 3.193060 4.109475 16 H 2.656425 2.505196 3.083356 2.647480 3.731690 11 12 13 14 15 11 H 0.000000 12 C 2.117857 0.000000 13 C 2.792438 1.504377 0.000000 14 H 3.076208 1.091964 2.207926 0.000000 15 H 3.495777 2.137463 1.100447 2.578672 0.000000 16 H 2.460878 2.140631 1.098136 3.095033 1.761482 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 -2.250955 -0.977417 -0.194104 2 1 0 -2.760303 -1.793964 0.310810 3 1 0 -2.392784 -0.909266 -1.271138 4 6 0 -1.492704 -0.104037 0.468626 5 6 0 -0.760225 1.057230 -0.146259 6 1 0 -1.376320 -0.216804 1.548499 7 1 0 -1.177916 1.998030 0.242860 8 1 0 -0.927395 1.067344 -1.231549 9 6 0 2.250956 -0.977416 0.194104 10 1 0 2.760305 -1.793963 -0.310808 11 1 0 2.392788 -0.909262 1.271138 12 6 0 1.492703 -0.104037 -0.468626 13 6 0 0.760224 1.057230 0.146258 14 1 0 1.376317 -0.216807 -1.548498 15 1 0 1.177915 1.998030 -0.242862 16 1 0 0.927394 1.067345 1.231548 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8265548 2.0853658 1.7259272 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6280615155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19751374. SCF Done: E(RB3LYP) = -234.610684928 A.U. after 8 cycles Convg = 0.3582D-08 -V/T = 2.0103 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 -0.000027103 -0.000036234 -0.000069918 2 1 -0.000000527 0.000012778 0.000007912 3 1 -0.000010744 -0.000005144 0.000004084 4 6 0.000051748 -0.000003504 0.000112199 5 6 0.000035039 0.000058469 -0.000068563 6 1 -0.000015579 -0.000004386 -0.000012124 7 1 0.000033809 -0.000026882 -0.000004510 8 1 -0.000006321 0.000004900 -0.000002336 9 6 0.000027095 -0.000036244 0.000069921 10 1 0.000000525 0.000012776 -0.000007912 11 1 0.000010746 -0.000005141 -0.000004082 12 6 -0.000051744 -0.000003497 -0.000112201 13 6 -0.000035037 0.000058476 0.000068566 14 1 0.000015586 -0.000004381 0.000012124 15 1 -0.000033815 -0.000026887 0.000004506 16 1 0.000006321 0.000004901 0.000002336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112201 RMS 0.000037811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000068890 RMS 0.000020491 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.69D-06 DEPred=-3.82D-06 R= 9.64D-01 SS= 1.41D+00 RLast= 1.45D-02 DXNew= 5.7815D-01 4.3370D-02 Trust test= 9.64D-01 RLast= 1.45D-02 DXMaxT set to 3.44D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00236 0.00656 0.00657 0.01713 0.01724 Eigenvalues --- 0.03182 0.03204 0.03204 0.03216 0.03927 Eigenvalues --- 0.03981 0.04868 0.05376 0.09492 0.09617 Eigenvalues --- 0.12574 0.12947 0.14340 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16067 0.20872 0.21959 Eigenvalues --- 0.22000 0.22175 0.27542 0.31096 0.31522 Eigenvalues --- 0.35058 0.35166 0.35368 0.35403 0.36380 Eigenvalues --- 0.36416 0.36656 0.36711 0.36818 0.37152 Eigenvalues --- 0.63026 0.68297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.64192728D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93131 0.08753 -0.01884 Iteration 1 RMS(Cart)= 0.00050456 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05374 -0.00001 0.00003 -0.00005 -0.00002 2.05372 R2 2.05691 0.00000 0.00002 -0.00004 -0.00001 2.05689 R3 2.51905 0.00007 -0.00004 0.00014 0.00010 2.51915 R4 2.84286 0.00005 0.00001 0.00012 0.00012 2.84298 R5 2.06351 -0.00001 0.00002 -0.00006 -0.00004 2.06348 R6 2.07954 -0.00004 0.00001 -0.00010 -0.00010 2.07945 R7 2.07518 0.00000 0.00002 -0.00001 0.00001 2.07518 R8 2.92592 -0.00005 -0.00004 -0.00014 -0.00019 2.92574 R9 2.05374 -0.00001 0.00003 -0.00005 -0.00002 2.05372 R10 2.05691 0.00000 0.00002 -0.00004 -0.00001 2.05689 R11 2.51905 0.00007 -0.00004 0.00014 0.00010 2.51915 R12 2.84286 0.00005 0.00001 0.00012 0.00012 2.84298 R13 2.06351 -0.00001 0.00002 -0.00006 -0.00004 2.06348 R14 2.07954 -0.00004 0.00001 -0.00010 -0.00010 2.07945 R15 2.07518 0.00000 0.00002 -0.00001 0.00001 2.07518 A1 2.03273 0.00000 0.00000 0.00001 0.00001 2.03274 A2 2.12690 -0.00002 0.00001 -0.00015 -0.00013 2.12676 A3 2.12355 0.00002 -0.00001 0.00014 0.00013 2.12368 A4 2.18892 -0.00003 -0.00004 -0.00006 -0.00010 2.18882 A5 2.07673 0.00000 0.00004 -0.00009 -0.00004 2.07669 A6 2.01754 0.00003 -0.00001 0.00015 0.00014 2.01768 A7 1.90774 0.00001 0.00000 0.00000 0.00000 1.90773 A8 1.91446 0.00000 0.00008 0.00002 0.00010 1.91456 A9 1.98331 -0.00001 -0.00010 0.00008 -0.00002 1.98328 A10 1.85856 0.00000 0.00007 -0.00007 0.00001 1.85857 A11 1.88171 -0.00002 -0.00006 -0.00020 -0.00025 1.88145 A12 1.91368 0.00001 0.00001 0.00015 0.00016 1.91384 A13 2.03273 0.00000 0.00000 0.00001 0.00001 2.03274 A14 2.12690 -0.00002 0.00001 -0.00015 -0.00014 2.12676 A15 2.12355 0.00002 -0.00001 0.00014 0.00013 2.12368 A16 2.18892 -0.00003 -0.00004 -0.00006 -0.00010 2.18882 A17 2.07673 0.00000 0.00004 -0.00009 -0.00004 2.07669 A18 2.01754 0.00003 -0.00001 0.00015 0.00014 2.01768 A19 1.98331 -0.00001 -0.00010 0.00008 -0.00002 1.98328 A20 1.88171 -0.00002 -0.00006 -0.00020 -0.00025 1.88145 A21 1.91368 0.00001 0.00001 0.00015 0.00016 1.91384 A22 1.90774 0.00001 0.00000 0.00000 0.00000 1.90773 A23 1.91446 0.00000 0.00008 0.00002 0.00010 1.91456 A24 1.85856 0.00000 0.00007 -0.00007 0.00001 1.85857 D1 -3.13494 0.00001 0.00008 0.00037 0.00046 -3.13449 D2 0.00624 0.00000 0.00001 -0.00001 0.00000 0.00624 D3 0.00606 0.00000 0.00001 0.00006 0.00007 0.00613 D4 -3.13595 -0.00001 -0.00006 -0.00032 -0.00038 -3.13633 D5 2.01200 0.00001 0.00005 -0.00032 -0.00028 2.01172 D6 -0.01970 0.00000 -0.00009 -0.00025 -0.00034 -0.02004 D7 -2.16854 -0.00002 -0.00009 -0.00053 -0.00062 -2.16915 D8 -1.12920 0.00001 0.00012 0.00005 0.00017 -1.12903 D9 3.12229 0.00000 -0.00002 0.00012 0.00010 3.12239 D10 0.97345 -0.00001 -0.00002 -0.00016 -0.00018 0.97328 D11 1.13738 0.00001 0.00050 -0.00013 0.00037 1.13775 D12 -3.02854 0.00000 0.00039 -0.00022 0.00017 -3.02837 D13 -1.01188 0.00000 0.00046 -0.00033 0.00013 -1.01176 D14 -3.02854 0.00000 0.00039 -0.00022 0.00017 -3.02837 D15 -0.91128 0.00000 0.00029 -0.00032 -0.00003 -0.91131 D16 1.10537 0.00000 0.00035 -0.00042 -0.00007 1.10530 D17 -1.01188 0.00000 0.00046 -0.00033 0.00013 -1.01176 D18 1.10537 0.00000 0.00035 -0.00042 -0.00007 1.10530 D19 3.12203 -0.00001 0.00041 -0.00053 -0.00012 3.12192 D20 -3.13494 0.00001 0.00008 0.00037 0.00046 -3.13449 D21 0.00624 0.00000 0.00001 -0.00001 0.00000 0.00624 D22 0.00606 0.00000 0.00001 0.00006 0.00007 0.00613 D23 -3.13595 -0.00001 -0.00006 -0.00032 -0.00038 -3.13633 D24 -2.16854 -0.00002 -0.00009 -0.00052 -0.00062 -2.16916 D25 2.01200 0.00001 0.00005 -0.00032 -0.00027 2.01172 D26 -0.01970 0.00000 -0.00009 -0.00025 -0.00034 -0.02004 D27 0.97345 -0.00001 -0.00002 -0.00015 -0.00017 0.97328 D28 -1.12920 0.00001 0.00012 0.00005 0.00017 -1.12903 D29 3.12229 0.00000 -0.00002 0.00012 0.00010 3.12239 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001703 0.001800 YES RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-7.323443D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.333 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.5044 -DE/DX = 0.0 ! ! R5 R(4,6) 1.092 -DE/DX = 0.0 ! ! R6 R(5,7) 1.1004 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0981 -DE/DX = 0.0 ! ! R8 R(5,13) 1.5483 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0868 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0885 -DE/DX = 0.0 ! ! R11 R(9,12) 1.333 -DE/DX = 0.0001 ! ! R12 R(12,13) 1.5044 -DE/DX = 0.0 ! ! R13 R(12,14) 1.092 -DE/DX = 0.0 ! ! R14 R(13,15) 1.1004 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.467 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8622 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.6707 -DE/DX = 0.0 ! ! A4 A(1,4,5) 125.416 -DE/DX = 0.0 ! ! A5 A(1,4,6) 118.9878 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5963 -DE/DX = 0.0 ! ! A7 A(4,5,7) 109.3053 -DE/DX = 0.0 ! ! A8 A(4,5,8) 109.6904 -DE/DX = 0.0 ! ! A9 A(4,5,13) 113.6352 -DE/DX = 0.0 ! ! A10 A(7,5,8) 106.4877 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.8139 -DE/DX = 0.0 ! ! A12 A(8,5,13) 109.6457 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.467 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.8622 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.6707 -DE/DX = 0.0 ! ! A16 A(9,12,13) 125.416 -DE/DX = 0.0 ! ! A17 A(9,12,14) 118.9878 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.5963 -DE/DX = 0.0 ! ! A19 A(5,13,12) 113.6352 -DE/DX = 0.0 ! ! A20 A(5,13,15) 107.8139 -DE/DX = 0.0 ! ! A21 A(5,13,16) 109.6457 -DE/DX = 0.0 ! ! A22 A(12,13,15) 109.3053 -DE/DX = 0.0 ! ! A23 A(12,13,16) 109.6904 -DE/DX = 0.0 ! ! A24 A(15,13,16) 106.4877 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.6191 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.3573 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.3471 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.6765 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 115.279 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -1.1286 -DE/DX = 0.0 ! ! D7 D(1,4,5,13) -124.2481 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) -64.6981 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) 178.8943 -DE/DX = 0.0 ! ! D10 D(6,4,5,13) 55.7748 -DE/DX = 0.0 ! ! D11 D(4,5,13,12) 65.1673 -DE/DX = 0.0 ! ! D12 D(4,5,13,15) -173.5228 -DE/DX = 0.0 ! ! D13 D(4,5,13,16) -57.9767 -DE/DX = 0.0 ! ! D14 D(7,5,13,12) -173.5228 -DE/DX = 0.0 ! ! D15 D(7,5,13,15) -52.2128 -DE/DX = 0.0 ! ! D16 D(7,5,13,16) 63.3333 -DE/DX = 0.0 ! ! D17 D(8,5,13,12) -57.9767 -DE/DX = 0.0 ! ! D18 D(8,5,13,15) 63.3333 -DE/DX = 0.0 ! ! D19 D(8,5,13,16) 178.8793 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) -179.619 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) 0.3573 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) 0.3471 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) -179.6765 -DE/DX = 0.0 ! ! D24 D(9,12,13,5) -124.2482 -DE/DX = 0.0 ! ! D25 D(9,12,13,15) 115.2788 -DE/DX = 0.0 ! ! D26 D(9,12,13,16) -1.1287 -DE/DX = 0.0 ! ! D27 D(14,12,13,5) 55.7747 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -64.6983 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 178.8942 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.251063 -0.979207 -0.192829 2 1 0 -2.760126 -1.795754 0.312374 3 1 0 -2.393503 -0.911057 -1.269782 4 6 0 -1.492438 -0.105825 0.469471 5 6 0 -0.760308 1.055442 -0.145829 6 1 0 -1.375443 -0.218591 1.549278 7 1 0 -1.177779 1.996242 0.243525 8 1 0 -0.928092 1.065554 -1.231025 9 6 0 2.251066 -0.979202 0.192831 10 1 0 2.760130 -1.795750 -0.312369 11 1 0 2.393508 -0.911047 1.269784 12 6 0 1.492437 -0.105825 -0.469471 13 6 0 0.760306 1.055443 0.145826 14 1 0 1.375440 -0.218595 -1.549277 15 1 0 1.177776 1.996242 -0.243531 16 1 0 0.928090 1.065558 1.231022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086795 0.000000 3 H 1.088468 1.849410 0.000000 4 C 1.333023 2.118389 2.117857 0.000000 5 C 2.522767 3.512625 2.792438 1.504377 0.000000 6 H 2.092889 2.436128 3.076208 1.091964 2.207926 7 H 3.193061 4.109476 3.495779 2.137463 1.100447 8 H 2.647480 3.731690 2.460878 2.140631 1.098136 9 C 4.518618 5.078690 4.869898 3.853977 3.650047 10 H 5.078690 5.555495 5.315943 4.642354 4.533267 11 H 4.869899 5.315945 5.418936 4.048389 3.977134 12 C 3.853975 4.642352 4.048386 3.129072 2.555023 13 C 3.650046 4.533266 3.977132 2.555023 1.548332 14 H 3.945885 4.801674 3.842207 3.508958 2.855566 15 H 4.540133 5.495028 4.718010 3.472334 2.156577 16 H 4.039237 4.757516 4.603695 2.794826 2.178649 6 7 8 9 10 6 H 0.000000 7 H 2.578671 0.000000 8 H 3.095033 1.761482 0.000000 9 C 3.945890 4.540134 4.039238 0.000000 10 H 4.801679 5.495029 4.757517 1.086795 0.000000 11 H 3.842213 4.718011 4.603696 1.088468 1.849410 12 C 3.508960 3.472334 2.794826 1.333023 2.118389 13 C 2.855567 2.156577 2.178649 2.522767 3.512625 14 H 4.143476 3.826038 2.656423 2.092889 2.436128 15 H 3.826039 2.405382 2.505196 3.193060 4.109475 16 H 2.656425 2.505196 3.083356 2.647480 3.731690 11 12 13 14 15 11 H 0.000000 12 C 2.117857 0.000000 13 C 2.792438 1.504377 0.000000 14 H 3.076208 1.091964 2.207926 0.000000 15 H 3.495777 2.137463 1.100447 2.578672 0.000000 16 H 2.460878 2.140631 1.098136 3.095033 1.761482 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 -2.250955 -0.977417 -0.194104 2 1 0 -2.760303 -1.793964 0.310810 3 1 0 -2.392784 -0.909266 -1.271138 4 6 0 -1.492704 -0.104037 0.468626 5 6 0 -0.760225 1.057230 -0.146259 6 1 0 -1.376320 -0.216804 1.548499 7 1 0 -1.177916 1.998030 0.242860 8 1 0 -0.927395 1.067344 -1.231549 9 6 0 2.250956 -0.977416 0.194104 10 1 0 2.760305 -1.793963 -0.310808 11 1 0 2.392788 -0.909262 1.271138 12 6 0 1.492703 -0.104037 -0.468626 13 6 0 0.760224 1.057230 0.146258 14 1 0 1.376317 -0.216807 -1.548498 15 1 0 1.177915 1.998030 -0.242862 16 1 0 0.927394 1.067345 1.231548 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8265548 2.0853658 1.7259272 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18792 -10.18773 -10.18451 -10.18450 -10.17334 Alpha occ. eigenvalues -- -10.17334 -0.80811 -0.76349 -0.70967 -0.62945 Alpha occ. eigenvalues -- -0.55319 -0.54877 -0.46609 -0.45440 -0.42907 Alpha occ. eigenvalues -- -0.42860 -0.39374 -0.36672 -0.35617 -0.33407 Alpha occ. eigenvalues -- -0.32996 -0.25128 -0.24810 Alpha virt. eigenvalues -- 0.02492 0.02682 0.11241 0.11328 0.12984 Alpha virt. eigenvalues -- 0.14319 0.15286 0.17504 0.17957 0.18985 Alpha virt. eigenvalues -- 0.19565 0.19986 0.23951 0.29290 0.31377 Alpha virt. eigenvalues -- 0.36534 0.38779 0.48958 0.49538 0.51483 Alpha virt. eigenvalues -- 0.53742 0.53886 0.58329 0.62166 0.63047 Alpha virt. eigenvalues -- 0.65137 0.66088 0.68123 0.68247 0.71038 Alpha virt. eigenvalues -- 0.75286 0.77519 0.80867 0.85481 0.85725 Alpha virt. eigenvalues -- 0.85970 0.87867 0.89504 0.91398 0.92697 Alpha virt. eigenvalues -- 0.93913 0.95241 0.98136 0.98426 1.10945 Alpha virt. eigenvalues -- 1.12593 1.16426 1.23965 1.33642 1.34244 Alpha virt. eigenvalues -- 1.38518 1.48468 1.49240 1.61344 1.62616 Alpha virt. eigenvalues -- 1.66850 1.71047 1.75794 1.86744 1.88746 Alpha virt. eigenvalues -- 1.89308 1.95109 1.98676 1.98677 2.02330 Alpha virt. eigenvalues -- 2.12189 2.16647 2.20080 2.22283 2.25630 Alpha virt. eigenvalues -- 2.32499 2.36234 2.44884 2.46318 2.50975 Alpha virt. eigenvalues -- 2.59524 2.60951 2.76744 2.80207 2.87499 Alpha virt. eigenvalues -- 2.89989 4.08540 4.14658 4.18869 4.35798 Alpha virt. eigenvalues -- 4.38776 4.51000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006064 0.364654 0.368445 0.686463 -0.032975 -0.046718 2 H 0.364654 0.569649 -0.044167 -0.023774 0.005052 -0.008367 3 H 0.368445 -0.044167 0.577622 -0.035092 -0.012897 0.006195 4 C 0.686463 -0.023774 -0.035092 4.751690 0.398242 0.367083 5 C -0.032975 0.005052 -0.012897 0.398242 5.065654 -0.059309 6 H -0.046718 -0.008367 0.006195 0.367083 -0.059309 0.613542 7 H 0.000281 -0.000210 0.000180 -0.035540 0.361411 -0.001344 8 H -0.006549 0.000050 0.007152 -0.039787 0.367762 0.005468 9 C -0.000159 0.000010 0.000006 0.001427 -0.000618 0.000217 10 H 0.000010 0.000000 0.000000 -0.000024 -0.000135 0.000001 11 H 0.000006 0.000000 0.000000 -0.000007 0.000212 0.000016 12 C 0.001427 -0.000024 -0.000007 0.002732 -0.046651 -0.000462 13 C -0.000618 -0.000135 0.000212 -0.046651 0.338144 -0.001778 14 H 0.000217 0.000001 0.000016 -0.000462 -0.001778 0.000039 15 H -0.000106 0.000003 -0.000007 0.004956 -0.037152 -0.000054 16 H 0.000157 0.000004 0.000015 -0.005625 -0.037279 0.004021 7 8 9 10 11 12 1 C 0.000281 -0.006549 -0.000159 0.000010 0.000006 0.001427 2 H -0.000210 0.000050 0.000010 0.000000 0.000000 -0.000024 3 H 0.000180 0.007152 0.000006 0.000000 0.000000 -0.000007 4 C -0.035540 -0.039787 0.001427 -0.000024 -0.000007 0.002732 5 C 0.361411 0.367762 -0.000618 -0.000135 0.000212 -0.046651 6 H -0.001344 0.005468 0.000217 0.000001 0.000016 -0.000462 7 H 0.603587 -0.034721 -0.000106 0.000003 -0.000007 0.004956 8 H -0.034721 0.598432 0.000157 0.000004 0.000015 -0.005625 9 C -0.000106 0.000157 5.006064 0.364654 0.368445 0.686463 10 H 0.000003 0.000004 0.364654 0.569649 -0.044167 -0.023774 11 H -0.000007 0.000015 0.368445 -0.044167 0.577622 -0.035092 12 C 0.004956 -0.005625 0.686463 -0.023774 -0.035092 4.751690 13 C -0.037152 -0.037279 -0.032975 0.005052 -0.012897 0.398242 14 H -0.000054 0.004021 -0.046718 -0.008367 0.006195 0.367083 15 H -0.003292 -0.002611 0.000281 -0.000210 0.000180 -0.035540 16 H -0.002611 0.005249 -0.006549 0.000050 0.007152 -0.039787 13 14 15 16 1 C -0.000618 0.000217 -0.000106 0.000157 2 H -0.000135 0.000001 0.000003 0.000004 3 H 0.000212 0.000016 -0.000007 0.000015 4 C -0.046651 -0.000462 0.004956 -0.005625 5 C 0.338144 -0.001778 -0.037152 -0.037279 6 H -0.001778 0.000039 -0.000054 0.004021 7 H -0.037152 -0.000054 -0.003292 -0.002611 8 H -0.037279 0.004021 -0.002611 0.005249 9 C -0.032975 -0.046718 0.000281 -0.006549 10 H 0.005052 -0.008367 -0.000210 0.000050 11 H -0.012897 0.006195 0.000180 0.007152 12 C 0.398242 0.367083 -0.035540 -0.039787 13 C 5.065654 -0.059309 0.361411 0.367762 14 H -0.059309 0.613542 -0.001344 0.005468 15 H 0.361411 -0.001344 0.603587 -0.034721 16 H 0.367762 0.005468 -0.034721 0.598432 Mulliken atomic charges: 1 1 C -0.340598 2 H 0.137255 3 H 0.132328 4 C -0.025631 5 C -0.307682 6 H 0.121448 7 H 0.144619 8 H 0.138263 9 C -0.340598 10 H 0.137255 11 H 0.132328 12 C -0.025631 13 C -0.307682 14 H 0.121448 15 H 0.144619 16 H 0.138263 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.071016 4 C 0.095816 5 C -0.024800 9 C -0.071016 12 C 0.095816 13 C -0.024800 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 754.6655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4392 Z= 0.0000 Tot= 0.4392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4153 YY= -37.5886 ZZ= -35.8817 XY= 0.0000 XZ= 0.3400 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4534 YY= 0.3732 ZZ= 2.0802 XY= 0.0000 XZ= 0.3400 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7020 ZZZ= 0.0000 XYY= 0.0000 XXY= -6.9597 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.6394 YYZ= 0.0000 XYZ= 0.5202 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -724.4127 YYYY= -247.1914 ZZZZ= -99.6395 XXXY= 0.0000 XXXZ= 5.0363 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.0629 ZZZY= 0.0000 XXYY= -141.9791 XXZZ= -125.5041 YYZZ= -59.5015 XXYZ= 0.0000 YYXZ= -3.9646 ZZXY= 0.0000 N-N= 2.166280615155D+02 E-N=-9.752862388463D+02 KE= 2.322192738333D+02 1|1|UNPC-WINLOVELACE|FOpt|RB3LYP|6-31G(d)|C6H10|KEIR|30-Nov-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||gauche2 optimisation||0,1|C,-2.2 510634631,-0.9792068787,-0.1928286212|H,-2.7601257614,-1.7957536882,0. 3123738471|H,-2.3935028982,-0.9110567632,-1.26978199|C,-1.4924378572,- 0.1058249324,0.4694714578|C,-0.7603080379,1.0554415008,-0.1458293226|H ,-1.3754426438,-0.2185908858,1.5492777154|H,-1.1777790244,1.9962420241 ,0.2435247461|H,-0.9280921794,1.0655539774,-1.2310247212|C,2.251066259 3,-0.9792022547,0.1928309545|H,2.7601295651,-1.7957498703,-0.312369194 6|H,2.3935075686,-0.9110474834,1.2697837786|C,1.4924372495,-0.10582483 42,-0.4694711828|C,0.7603062429,1.055442636,0.145826247|H,1.375440165, -0.2185954653,-1.5492767506|H,1.1777763441,1.996242441,-0.2435305625|H ,0.9280904709,1.0655584769,1.2310215989||Version=IA32W-G09RevB.01|Stat e=1-A|HF=-234.6106849|RMSD=3.582e-009|RMSF=3.781e-005|Dipole=-0.000000 2,0.1727858,-0.0000002|Quadrupole=-1.8237884,0.2774953,1.5462932,-0.00 00008,0.254669,0.0000048|PG=C01 [X(C6H10)]||@ THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 2 minutes 47.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 30 12:33:34 2013.