Entering Link 1 = C:\G09W\l1.exe PID= 280. 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 09-Nov-2011 ****************************************** ------------------------------------ # opt rb3lyp/6-31g 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=6,11=2,16=1,25=1,30=1,71=1,74=-5,116=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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 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; ---------------- Chair TS opt DFT ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41256 0.00007 -0.27759 H -1.80463 -0.00004 -1.27947 C -0.97703 -1.20605 0.2568 H -1.30073 -2.12561 -0.19857 H -0.82298 -1.27789 1.31749 C -0.97696 1.20628 0.25671 H -0.82254 1.27818 1.31736 H -1.30049 2.12592 -0.19863 C 1.41243 -0.00019 0.27766 H 1.8043 -0.0003 1.27959 C 0.97682 -1.20626 -0.25681 H 1.30063 -2.12588 0.19841 H 0.82285 -1.27785 -1.31753 C 0.97726 1.20612 -0.25674 H 0.82267 1.27804 -1.31737 H 1.30117 2.12564 0.19858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 estimate D2E/DX2 ! ! R2 R(1,3) 1.3892 estimate D2E/DX2 ! ! R3 R(1,6) 1.3893 estimate D2E/DX2 ! ! R4 R(3,4) 1.076 estimate D2E/DX2 ! ! R5 R(3,5) 1.0742 estimate D2E/DX2 ! ! R6 R(3,11) 2.0202 estimate D2E/DX2 ! ! R7 R(3,12) 2.4571 estimate D2E/DX2 ! ! R8 R(3,13) 2.3923 estimate D2E/DX2 ! ! R9 R(4,11) 2.4568 estimate D2E/DX2 ! ! R10 R(5,11) 2.3922 estimate D2E/DX2 ! ! R11 R(6,7) 1.0742 estimate D2E/DX2 ! ! R12 R(6,8) 1.076 estimate D2E/DX2 ! ! R13 R(6,14) 2.0205 estimate D2E/DX2 ! ! R14 R(6,15) 2.392 estimate D2E/DX2 ! ! R15 R(6,16) 2.4573 estimate D2E/DX2 ! ! R16 R(7,14) 2.3921 estimate D2E/DX2 ! ! R17 R(8,14) 2.4571 estimate D2E/DX2 ! ! R18 R(9,10) 1.0758 estimate D2E/DX2 ! ! R19 R(9,11) 1.3892 estimate D2E/DX2 ! ! R20 R(9,14) 1.3893 estimate D2E/DX2 ! ! R21 R(11,12) 1.076 estimate D2E/DX2 ! ! R22 R(11,13) 1.0742 estimate D2E/DX2 ! ! R23 R(14,15) 1.0742 estimate D2E/DX2 ! ! R24 R(14,16) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1877 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1963 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.5001 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.0044 estimate D2E/DX2 ! ! A5 A(1,3,5) 118.8706 estimate D2E/DX2 ! ! A6 A(1,3,11) 101.8587 estimate D2E/DX2 ! ! A7 A(1,3,12) 127.3358 estimate D2E/DX2 ! ! A8 A(1,3,13) 90.5036 estimate D2E/DX2 ! ! A9 A(4,3,5) 113.82 estimate D2E/DX2 ! ! A10 A(4,3,12) 87.0694 estimate D2E/DX2 ! ! A11 A(4,3,13) 85.537 estimate D2E/DX2 ! ! A12 A(5,3,12) 82.2698 estimate D2E/DX2 ! ! A13 A(5,3,13) 122.6755 estimate D2E/DX2 ! ! A14 A(12,3,13) 43.59 estimate D2E/DX2 ! ! A15 A(1,6,7) 118.8754 estimate D2E/DX2 ! ! A16 A(1,6,8) 119.0145 estimate D2E/DX2 ! ! A17 A(1,6,14) 101.8558 estimate D2E/DX2 ! ! A18 A(1,6,15) 90.5076 estimate D2E/DX2 ! ! A19 A(1,6,16) 127.3298 estimate D2E/DX2 ! ! A20 A(7,6,8) 113.8185 estimate D2E/DX2 ! ! A21 A(7,6,15) 122.6551 estimate D2E/DX2 ! ! A22 A(7,6,16) 82.244 estimate D2E/DX2 ! ! A23 A(8,6,15) 85.5318 estimate D2E/DX2 ! ! A24 A(8,6,16) 87.075 estimate D2E/DX2 ! ! A25 A(15,6,16) 43.5906 estimate D2E/DX2 ! ! A26 A(10,9,11) 118.1911 estimate D2E/DX2 ! ! A27 A(10,9,14) 118.1909 estimate D2E/DX2 ! ! A28 A(11,9,14) 120.5039 estimate D2E/DX2 ! ! A29 A(3,11,9) 101.8507 estimate D2E/DX2 ! ! A30 A(4,11,5) 43.5924 estimate D2E/DX2 ! ! A31 A(4,11,9) 127.3319 estimate D2E/DX2 ! ! A32 A(4,11,12) 87.0841 estimate D2E/DX2 ! ! A33 A(4,11,13) 82.2758 estimate D2E/DX2 ! ! A34 A(5,11,9) 90.4999 estimate D2E/DX2 ! ! A35 A(5,11,12) 85.5498 estimate D2E/DX2 ! ! A36 A(5,11,13) 122.6824 estimate D2E/DX2 ! ! A37 A(9,11,12) 119.0025 estimate D2E/DX2 ! ! A38 A(9,11,13) 118.8607 estimate D2E/DX2 ! ! A39 A(12,11,13) 113.8234 estimate D2E/DX2 ! ! A40 A(6,14,9) 101.8454 estimate D2E/DX2 ! ! A41 A(7,14,8) 43.5899 estimate D2E/DX2 ! ! A42 A(7,14,9) 90.4992 estimate D2E/DX2 ! ! A43 A(7,14,15) 122.6431 estimate D2E/DX2 ! ! A44 A(7,14,16) 85.543 estimate D2E/DX2 ! ! A45 A(8,14,9) 127.3226 estimate D2E/DX2 ! ! A46 A(8,14,15) 82.2351 estimate D2E/DX2 ! ! A47 A(8,14,16) 87.0849 estimate D2E/DX2 ! ! A48 A(9,14,15) 118.8807 estimate D2E/DX2 ! ! A49 A(9,14,16) 119.0094 estimate D2E/DX2 ! ! A50 A(15,14,16) 113.8228 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -18.0641 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -164.472 estimate D2E/DX2 ! ! D3 D(2,1,3,11) 91.2373 estimate D2E/DX2 ! ! D4 D(2,1,3,12) 92.3847 estimate D2E/DX2 ! ! D5 D(2,1,3,13) 67.1114 estimate D2E/DX2 ! ! D6 D(6,1,3,4) -177.7557 estimate D2E/DX2 ! ! D7 D(6,1,3,5) 35.8363 estimate D2E/DX2 ! ! D8 D(6,1,3,11) -68.4543 estimate D2E/DX2 ! ! D9 D(6,1,3,12) -67.3069 estimate D2E/DX2 ! ! D10 D(6,1,3,13) -92.5803 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 164.4957 estimate D2E/DX2 ! ! D12 D(2,1,6,8) 18.0636 estimate D2E/DX2 ! ! D13 D(2,1,6,14) -91.2448 estimate D2E/DX2 ! ! D14 D(2,1,6,15) -67.1078 estimate D2E/DX2 ! ! D15 D(2,1,6,16) -92.3989 estimate D2E/DX2 ! ! D16 D(3,1,6,7) -35.8144 estimate D2E/DX2 ! ! D17 D(3,1,6,8) 177.7535 estimate D2E/DX2 ! ! D18 D(3,1,6,14) 68.4451 estimate D2E/DX2 ! ! D19 D(3,1,6,15) 92.5822 estimate D2E/DX2 ! ! D20 D(3,1,6,16) 67.291 estimate D2E/DX2 ! ! D21 D(1,3,11,9) 54.9813 estimate D2E/DX2 ! ! D22 D(1,6,14,9) -54.9637 estimate D2E/DX2 ! ! D23 D(10,9,11,3) 91.2282 estimate D2E/DX2 ! ! D24 D(10,9,11,4) 92.3768 estimate D2E/DX2 ! ! D25 D(10,9,11,5) 67.0988 estimate D2E/DX2 ! ! D26 D(10,9,11,12) -18.0894 estimate D2E/DX2 ! ! D27 D(10,9,11,13) -164.4832 estimate D2E/DX2 ! ! D28 D(14,9,11,3) -68.4681 estimate D2E/DX2 ! ! D29 D(14,9,11,4) -67.3196 estimate D2E/DX2 ! ! D30 D(14,9,11,5) -92.5976 estimate D2E/DX2 ! ! D31 D(14,9,11,12) -177.7857 estimate D2E/DX2 ! ! D32 D(14,9,11,13) 35.8204 estimate D2E/DX2 ! ! D33 D(10,9,14,6) -91.2387 estimate D2E/DX2 ! ! D34 D(10,9,14,7) -67.1039 estimate D2E/DX2 ! ! D35 D(10,9,14,8) -92.3903 estimate D2E/DX2 ! ! D36 D(10,9,14,15) 164.5178 estimate D2E/DX2 ! ! D37 D(10,9,14,16) 18.0758 estimate D2E/DX2 ! ! D38 D(11,9,14,6) 68.4576 estimate D2E/DX2 ! ! D39 D(11,9,14,7) 92.5925 estimate D2E/DX2 ! ! D40 D(11,9,14,8) 67.306 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -35.7858 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 177.7722 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412561 0.000073 -0.277590 2 1 0 -1.804626 -0.000044 -1.279473 3 6 0 -0.977032 -1.206049 0.256795 4 1 0 -1.300725 -2.125612 -0.198567 5 1 0 -0.822980 -1.277889 1.317493 6 6 0 -0.976960 1.206275 0.256714 7 1 0 -0.822537 1.278182 1.317358 8 1 0 -1.300489 2.125924 -0.198628 9 6 0 1.412433 -0.000192 0.277657 10 1 0 1.804296 -0.000299 1.279591 11 6 0 0.976819 -1.206258 -0.256810 12 1 0 1.300633 -2.125884 0.198410 13 1 0 0.822849 -1.277851 -1.317526 14 6 0 0.977258 1.206116 -0.256744 15 1 0 0.822668 1.278036 -1.317370 16 1 0 1.301171 2.125643 0.198583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075865 0.000000 3 C 1.389238 2.121198 0.000000 4 H 2.130091 2.437276 1.075978 0.000000 5 H 2.127224 3.056264 1.074231 1.801475 0.000000 6 C 1.389299 2.121346 2.412324 3.378398 2.705556 7 H 2.127334 3.056451 2.705562 3.756662 2.556071 8 H 2.130267 2.437646 3.378473 4.251536 3.756671 9 C 2.879043 3.574090 2.676578 3.479285 2.776840 10 H 3.573931 4.424153 3.199333 4.042655 2.921686 11 C 2.676715 3.199567 2.020229 2.456789 2.392245 12 H 3.479611 4.043015 2.457084 2.631474 2.545815 13 H 2.776979 2.921962 2.392324 2.545650 3.106779 14 C 2.676978 3.199949 3.146667 4.036459 3.448095 15 H 2.776793 2.921917 3.447839 4.164773 4.022861 16 H 3.479818 4.043411 4.036554 5.000076 4.165094 6 7 8 9 10 6 C 0.000000 7 H 1.074236 0.000000 8 H 1.075993 1.801477 0.000000 9 C 2.676789 2.776744 3.479535 0.000000 10 H 3.199607 2.921676 4.042975 1.075838 0.000000 11 C 3.146629 3.447917 4.036453 1.389248 2.121222 12 H 4.036597 4.165040 5.000135 2.130105 2.437363 13 H 3.447960 4.022836 4.164875 2.127118 3.056206 14 C 2.020546 2.392123 2.457144 1.389295 2.121262 15 H 2.391976 3.106202 2.545249 2.127393 3.056459 16 H 2.457335 2.545581 2.631808 2.130213 2.437487 11 12 13 14 15 11 C 0.000000 12 H 1.076008 0.000000 13 H 1.074221 1.801527 0.000000 14 C 2.412374 3.378455 2.705401 0.000000 15 H 2.705599 3.756689 2.555887 1.074243 0.000000 16 H 3.378484 4.251527 3.756481 1.075998 1.801532 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412561 0.000076 -0.277590 2 1 0 -1.804626 -0.000040 -1.279473 3 6 0 -0.977035 -1.206047 0.256795 4 1 0 -1.300730 -2.125609 -0.198567 5 1 0 -0.822983 -1.277887 1.317493 6 6 0 -0.976957 1.206277 0.256714 7 1 0 -0.822534 1.278184 1.317358 8 1 0 -1.300485 2.125927 -0.198628 9 6 0 1.412433 -0.000195 0.277657 10 1 0 1.804296 -0.000303 1.279591 11 6 0 0.976816 -1.206260 -0.256810 12 1 0 1.300628 -2.125887 0.198410 13 1 0 0.822846 -1.277853 -1.317526 14 6 0 0.977261 1.206114 -0.256744 15 1 0 0.822671 1.278034 -1.317370 16 1 0 1.301175 2.125640 0.198583 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907486 4.0338157 2.4716816 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7611186280 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 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) 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=4907037. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.502808854 A.U. after 13 cycles Convg = 0.5381D-08 -V/T = 2.0045 ********************************************************************** 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 -- -10.17716 -10.17715 -10.17714 -10.17712 -10.16163 Alpha occ. eigenvalues -- -10.16162 -0.81451 -0.75885 -0.70217 -0.63729 Alpha occ. eigenvalues -- -0.55891 -0.54808 -0.47809 -0.45755 -0.43875 Alpha occ. eigenvalues -- -0.40979 -0.37581 -0.36450 -0.36005 -0.35380 Alpha occ. eigenvalues -- -0.33851 -0.25252 -0.19973 Alpha virt. eigenvalues -- 0.00392 0.05157 0.11151 0.11428 0.13296 Alpha virt. eigenvalues -- 0.14431 0.15181 0.15882 0.19250 0.19366 Alpha virt. eigenvalues -- 0.20283 0.20483 0.22884 0.31714 0.31986 Alpha virt. eigenvalues -- 0.36321 0.36659 0.52284 0.52915 0.53389 Alpha virt. eigenvalues -- 0.55886 0.58013 0.59209 0.62064 0.66472 Alpha virt. eigenvalues -- 0.67077 0.68077 0.68377 0.76760 0.77417 Alpha virt. eigenvalues -- 0.80845 0.83070 0.84458 0.87024 0.87920 Alpha virt. eigenvalues -- 0.89305 0.92624 0.96316 0.98052 0.99488 Alpha virt. eigenvalues -- 1.00041 1.01053 1.07364 1.15483 1.23577 Alpha virt. eigenvalues -- 1.25192 1.26894 1.30984 1.43108 1.53390 Alpha virt. eigenvalues -- 1.88384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871746 0.383544 0.533330 -0.029076 -0.038608 0.533432 2 H 0.383544 0.618500 -0.052196 -0.007519 0.005683 -0.052177 3 C 0.533330 -0.052196 5.101013 0.360843 0.381596 -0.056635 4 H -0.029076 -0.007519 0.360843 0.593621 -0.042725 0.006028 5 H -0.038608 0.005683 0.381596 -0.042725 0.589090 -0.008582 6 C 0.533432 -0.052177 -0.056635 0.006028 -0.008582 5.101026 7 H -0.038601 0.005681 -0.008578 -0.000054 0.005070 0.381593 8 H -0.029069 -0.007512 0.006026 -0.000247 -0.000054 0.360841 9 C -0.058546 -0.000475 -0.042241 0.002190 -0.007816 -0.042221 10 H -0.000474 0.000032 -0.001190 -0.000042 0.001607 -0.001192 11 C -0.042243 -0.001191 0.137150 -0.009777 -0.021674 -0.025257 12 H 0.002189 -0.000042 -0.009768 -0.000667 -0.002208 0.000636 13 H -0.007807 0.001606 -0.021664 -0.002209 0.002304 -0.000447 14 C -0.042218 -0.001191 -0.025255 0.000636 -0.000448 0.137028 15 H -0.007809 0.001606 -0.000446 -0.000038 0.000072 -0.021673 16 H 0.002187 -0.000042 0.000636 -0.000002 -0.000038 -0.009752 7 8 9 10 11 12 1 C -0.038601 -0.029069 -0.058546 -0.000474 -0.042243 0.002189 2 H 0.005681 -0.007512 -0.000475 0.000032 -0.001191 -0.000042 3 C -0.008578 0.006026 -0.042241 -0.001190 0.137150 -0.009768 4 H -0.000054 -0.000247 0.002190 -0.000042 -0.009777 -0.000667 5 H 0.005070 -0.000054 -0.007816 0.001607 -0.021674 -0.002208 6 C 0.381593 0.360841 -0.042221 -0.001192 -0.025257 0.000636 7 H 0.589081 -0.042731 -0.007815 0.001607 -0.000448 -0.000038 8 H -0.042731 0.593614 0.002188 -0.000042 0.000636 -0.000002 9 C -0.007815 0.002188 4.871739 0.383543 0.533326 -0.029075 10 H 0.001607 -0.000042 0.383543 0.618492 -0.052195 -0.007517 11 C -0.000448 0.000636 0.533326 -0.052195 5.101044 0.360842 12 H -0.000038 -0.000002 -0.029075 -0.007517 0.360842 0.593614 13 H 0.000072 -0.000038 -0.038620 0.005684 0.381597 -0.042721 14 C -0.021672 -0.009762 0.533430 -0.052179 -0.056619 0.006027 15 H 0.002305 -0.002211 -0.038599 0.005681 -0.008579 -0.000054 16 H -0.002209 -0.000665 -0.029070 -0.007512 0.006025 -0.000247 13 14 15 16 1 C -0.007807 -0.042218 -0.007809 0.002187 2 H 0.001606 -0.001191 0.001606 -0.000042 3 C -0.021664 -0.025255 -0.000446 0.000636 4 H -0.002209 0.000636 -0.000038 -0.000002 5 H 0.002304 -0.000448 0.000072 -0.000038 6 C -0.000447 0.137028 -0.021673 -0.009752 7 H 0.000072 -0.021672 0.002305 -0.002209 8 H -0.000038 -0.009762 -0.002211 -0.000665 9 C -0.038620 0.533430 -0.038599 -0.029070 10 H 0.005684 -0.052179 0.005681 -0.007512 11 C 0.381597 -0.056619 -0.008579 0.006025 12 H -0.042721 0.006027 -0.000054 -0.000247 13 H 0.589085 -0.008588 0.005070 -0.000054 14 C -0.008588 5.101010 0.381592 0.360843 15 H 0.005070 0.381592 0.589065 -0.042727 16 H -0.000054 0.360843 -0.042727 0.593603 Mulliken atomic charges: 1 1 C -0.031978 2 H 0.105691 3 C -0.302621 4 H 0.129038 5 H 0.136732 6 C -0.302646 7 H 0.136738 8 H 0.129026 9 C -0.031938 10 H 0.105698 11 C -0.302636 12 H 0.129032 13 H 0.136730 14 C -0.302635 15 H 0.136745 16 H 0.129024 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.073714 3 C -0.036850 6 C -0.036882 9 C 0.073760 11 C -0.036875 14 C -0.036866 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 568.0439 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0002 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5300 YY= -35.5805 ZZ= -36.3141 XY= 0.0006 XZ= 1.6703 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3885 YY= 2.5610 ZZ= 1.8274 XY= 0.0006 XZ= 1.6703 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= 0.0017 ZZZ= 0.0004 XYY= 0.0021 XXY= -0.0025 XXZ= -0.0004 XZZ= 0.0001 YZZ= -0.0005 YYZ= -0.0002 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -388.7048 YYYY= -312.9937 ZZZZ= -91.2203 XXXY= 0.0043 XXXZ= 10.2990 YYYX= 0.0004 YYYZ= -0.0013 ZZZX= 1.6227 ZZZY= -0.0003 XXYY= -111.2098 XXZZ= -73.1761 YYZZ= -69.2544 XXYZ= 0.0008 YYXZ= 3.3206 ZZXY= 0.0002 N-N= 2.317611186280D+02 E-N=-1.006675317156D+03 KE= 2.334407121697D+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 -0.009164835 0.000093018 0.000533873 2 1 -0.003239499 0.000012168 -0.009339924 3 6 0.003558648 -0.006303240 -0.002513664 4 1 -0.003224570 -0.007971452 -0.002632928 5 1 0.001167492 -0.001294797 0.009221822 6 6 0.003499785 0.006224881 -0.002516948 7 1 0.001146890 0.001285637 0.009218647 8 1 -0.003216923 0.007953234 -0.002640321 9 6 0.009182188 0.000087645 -0.000565718 10 1 0.003254469 0.000004631 0.009354883 11 6 -0.003539836 -0.006272693 0.002529392 12 1 0.003195271 -0.007955566 0.002628826 13 1 -0.001171628 -0.001305949 -0.009229067 14 6 -0.003520973 0.006205027 0.002526664 15 1 -0.001128396 0.001283659 -0.009212897 16 1 0.003201916 0.007953796 0.002637361 ------------------------------------------------------------------- Cartesian Forces: Max 0.009354883 RMS 0.005145352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017158426 RMS 0.004049291 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02271 0.02281 0.03139 0.03266 0.03722 Eigenvalues --- 0.04392 0.05187 0.05333 0.05426 0.05455 Eigenvalues --- 0.05673 0.06340 0.06662 0.07658 0.08267 Eigenvalues --- 0.10178 0.11206 0.11240 0.12456 0.14150 Eigenvalues --- 0.14494 0.14586 0.14716 0.15129 0.15293 Eigenvalues --- 0.15386 0.15469 0.18100 0.28678 0.28691 Eigenvalues --- 0.31002 0.31147 0.31437 0.32032 0.32553 Eigenvalues --- 0.33492 0.36499 0.36502 0.41452 0.44793 Eigenvalues --- 0.47445 0.47447 RFO step: Lambda=-5.08327128D-03 EMin= 2.27126375D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01737990 RMS(Int)= 0.00005146 Iteration 2 RMS(Cart)= 0.00003145 RMS(Int)= 0.00002308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00989 0.00000 0.02672 0.02672 2.05981 R2 2.62528 0.01716 0.00000 0.03579 0.03579 2.66107 R3 2.62540 0.01705 0.00000 0.03554 0.03554 2.66093 R4 2.03330 0.00631 0.00000 0.02163 0.02164 2.05494 R5 2.03000 0.00794 0.00000 0.02475 0.02478 2.05478 R6 3.81768 -0.00117 0.00000 0.01955 0.01957 3.83725 R7 4.64322 0.00290 0.00000 0.03748 0.03749 4.68071 R8 4.52084 0.00119 0.00000 0.01958 0.01954 4.54038 R9 4.64266 0.00292 0.00000 0.03774 0.03775 4.68041 R10 4.52069 0.00119 0.00000 0.01960 0.01956 4.54025 R11 2.03001 0.00793 0.00000 0.02471 0.02473 2.05475 R12 2.03333 0.00630 0.00000 0.02160 0.02161 2.05494 R13 3.81828 -0.00115 0.00000 0.01969 0.01972 3.83800 R14 4.52018 0.00120 0.00000 0.02001 0.01997 4.54015 R15 4.64369 0.00291 0.00000 0.03758 0.03759 4.68128 R16 4.52046 0.00120 0.00000 0.01993 0.01989 4.54035 R17 4.64333 0.00292 0.00000 0.03773 0.03774 4.68107 R18 2.03304 0.00991 0.00000 0.02677 0.02677 2.05981 R19 2.62530 0.01715 0.00000 0.03578 0.03578 2.66107 R20 2.62539 0.01705 0.00000 0.03554 0.03554 2.66093 R21 2.03336 0.00630 0.00000 0.02159 0.02159 2.05495 R22 2.02998 0.00794 0.00000 0.02477 0.02480 2.05478 R23 2.03003 0.00792 0.00000 0.02469 0.02471 2.05474 R24 2.03334 0.00630 0.00000 0.02160 0.02161 2.05495 A1 2.06276 -0.00026 0.00000 -0.00445 -0.00445 2.05831 A2 2.06291 -0.00028 0.00000 -0.00460 -0.00460 2.05832 A3 2.10312 0.00046 0.00000 0.00655 0.00653 2.10965 A4 2.07702 0.00151 0.00000 0.00738 0.00736 2.08438 A5 2.07468 -0.00003 0.00000 -0.00180 -0.00179 2.07289 A6 1.77777 0.00048 0.00000 0.00433 0.00428 1.78205 A7 2.22243 0.00167 0.00000 0.00517 0.00511 2.22754 A8 1.57958 -0.00014 0.00000 0.00525 0.00523 1.58482 A9 1.98653 -0.00124 0.00000 -0.00727 -0.00726 1.97927 A10 1.51965 -0.00150 0.00000 -0.00052 -0.00055 1.51909 A11 1.49290 -0.00048 0.00000 0.00289 0.00286 1.49576 A12 1.43588 -0.00133 0.00000 -0.00547 -0.00543 1.43045 A13 2.14109 0.00062 0.00000 -0.00276 -0.00276 2.13834 A14 0.76079 0.00211 0.00000 0.00211 0.00208 0.76287 A15 2.07477 -0.00003 0.00000 -0.00180 -0.00179 2.07298 A16 2.07720 0.00149 0.00000 0.00727 0.00724 2.08444 A17 1.77772 0.00049 0.00000 0.00433 0.00428 1.78200 A18 1.57966 -0.00015 0.00000 0.00522 0.00521 1.58486 A19 2.22232 0.00168 0.00000 0.00516 0.00510 2.22742 A20 1.98651 -0.00122 0.00000 -0.00718 -0.00717 1.97934 A21 2.14074 0.00062 0.00000 -0.00270 -0.00269 2.13804 A22 1.43543 -0.00132 0.00000 -0.00536 -0.00532 1.43011 A23 1.49281 -0.00047 0.00000 0.00286 0.00283 1.49564 A24 1.51975 -0.00151 0.00000 -0.00053 -0.00057 1.51918 A25 0.76080 0.00211 0.00000 0.00208 0.00204 0.76284 A26 2.06282 -0.00027 0.00000 -0.00449 -0.00449 2.05833 A27 2.06282 -0.00027 0.00000 -0.00455 -0.00455 2.05827 A28 2.10319 0.00045 0.00000 0.00653 0.00650 2.10969 A29 1.77763 0.00049 0.00000 0.00440 0.00435 1.78198 A30 0.76083 0.00211 0.00000 0.00211 0.00207 0.76290 A31 2.22236 0.00167 0.00000 0.00520 0.00514 2.22750 A32 1.51990 -0.00151 0.00000 -0.00064 -0.00067 1.51923 A33 1.43598 -0.00134 0.00000 -0.00551 -0.00547 1.43051 A34 1.57952 -0.00014 0.00000 0.00526 0.00524 1.58477 A35 1.49313 -0.00048 0.00000 0.00280 0.00277 1.49589 A36 2.14121 0.00062 0.00000 -0.00279 -0.00279 2.13843 A37 2.07699 0.00151 0.00000 0.00738 0.00735 2.08434 A38 2.07451 -0.00002 0.00000 -0.00169 -0.00168 2.07283 A39 1.98659 -0.00125 0.00000 -0.00733 -0.00732 1.97928 A40 1.77754 0.00050 0.00000 0.00440 0.00435 1.78189 A41 0.76079 0.00211 0.00000 0.00209 0.00205 0.76284 A42 1.57951 -0.00014 0.00000 0.00528 0.00527 1.58478 A43 2.14053 0.00063 0.00000 -0.00263 -0.00262 2.13790 A44 1.49301 -0.00048 0.00000 0.00279 0.00276 1.49577 A45 2.22220 0.00168 0.00000 0.00521 0.00515 2.22735 A46 1.43527 -0.00132 0.00000 -0.00532 -0.00528 1.42999 A47 1.51992 -0.00151 0.00000 -0.00060 -0.00064 1.51928 A48 2.07486 -0.00004 0.00000 -0.00184 -0.00183 2.07303 A49 2.07711 0.00150 0.00000 0.00734 0.00731 2.08442 A50 1.98658 -0.00123 0.00000 -0.00724 -0.00723 1.97936 D1 -0.31528 -0.00029 0.00000 -0.00870 -0.00872 -0.32399 D2 -2.87058 -0.00033 0.00000 -0.00323 -0.00322 -2.87380 D3 1.59239 0.00084 0.00000 0.00269 0.00269 1.59509 D4 1.61242 0.00041 0.00000 0.00257 0.00257 1.61499 D5 1.17131 -0.00098 0.00000 -0.00276 -0.00276 1.16856 D6 -3.10242 0.00004 0.00000 0.00011 0.00011 -3.10231 D7 0.62546 0.00000 0.00000 0.00558 0.00560 0.63106 D8 -1.19475 0.00117 0.00000 0.01151 0.01152 -1.18323 D9 -1.17473 0.00073 0.00000 0.01138 0.01139 -1.16333 D10 -1.61583 -0.00065 0.00000 0.00605 0.00607 -1.60976 D11 2.87099 0.00031 0.00000 0.00302 0.00301 2.87401 D12 0.31527 0.00028 0.00000 0.00851 0.00852 0.32379 D13 -1.59252 -0.00085 0.00000 -0.00274 -0.00275 -1.59527 D14 -1.17125 0.00096 0.00000 0.00261 0.00260 -1.16865 D15 -1.61267 -0.00040 0.00000 -0.00262 -0.00262 -1.61529 D16 -0.62508 -0.00001 0.00000 -0.00577 -0.00578 -0.63086 D17 3.10238 -0.00004 0.00000 -0.00028 -0.00028 3.10211 D18 1.19459 -0.00117 0.00000 -0.01153 -0.01154 1.18305 D19 1.61586 0.00063 0.00000 -0.00618 -0.00619 1.60967 D20 1.17445 -0.00072 0.00000 -0.01141 -0.01142 1.16303 D21 0.95960 -0.00091 0.00000 -0.01073 -0.01075 0.94886 D22 -0.95930 0.00088 0.00000 0.01068 0.01069 -0.94861 D23 1.59223 0.00084 0.00000 0.00274 0.00274 1.59497 D24 1.61228 0.00040 0.00000 0.00259 0.00259 1.61487 D25 1.17109 -0.00097 0.00000 -0.00268 -0.00268 1.16842 D26 -0.31572 -0.00028 0.00000 -0.00852 -0.00854 -0.32426 D27 -2.87077 -0.00032 0.00000 -0.00313 -0.00313 -2.87390 D28 -1.19499 0.00117 0.00000 0.01161 0.01162 -1.18337 D29 -1.17495 0.00073 0.00000 0.01146 0.01148 -1.16347 D30 -1.61613 -0.00064 0.00000 0.00619 0.00620 -1.60993 D31 -3.10295 0.00004 0.00000 0.00035 0.00034 -3.10260 D32 0.62518 0.00000 0.00000 0.00574 0.00576 0.63094 D33 -1.59242 -0.00085 0.00000 -0.00276 -0.00277 -1.59518 D34 -1.17118 0.00096 0.00000 0.00260 0.00260 -1.16859 D35 -1.61252 -0.00040 0.00000 -0.00267 -0.00268 -1.61519 D36 2.87138 0.00031 0.00000 0.00290 0.00289 2.87427 D37 0.31548 0.00028 0.00000 0.00845 0.00846 0.32395 D38 1.19481 -0.00118 0.00000 -0.01162 -0.01164 1.18317 D39 1.61604 0.00063 0.00000 -0.00626 -0.00627 1.60977 D40 1.17471 -0.00073 0.00000 -0.01154 -0.01155 1.16317 D41 -0.62458 -0.00002 0.00000 -0.00596 -0.00598 -0.63056 D42 3.10271 -0.00005 0.00000 -0.00041 -0.00041 3.10230 Item Value Threshold Converged? Maximum Force 0.017158 0.000450 NO RMS Force 0.004049 0.000300 NO Maximum Displacement 0.058120 0.001800 NO RMS Displacement 0.017387 0.001200 NO Predicted change in Energy=-2.597073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426356 0.000122 -0.280521 2 1 0 -1.823335 0.000106 -1.295662 3 6 0 -0.983000 -1.224727 0.254400 4 1 0 -1.311503 -2.156368 -0.200165 5 1 0 -0.824019 -1.300195 1.327406 6 6 0 -0.982986 1.224915 0.254330 7 1 0 -0.823798 1.300445 1.327283 8 1 0 -1.311269 2.156582 -0.200342 9 6 0 1.426297 -0.000140 0.280553 10 1 0 1.823143 -0.000209 1.295747 11 6 0 0.982799 -1.224913 -0.254433 12 1 0 1.311299 -2.156605 0.200049 13 1 0 0.823881 -1.300262 -1.327458 14 6 0 0.983265 1.224757 -0.254337 15 1 0 0.823968 1.300322 -1.327269 16 1 0 1.311832 2.156341 0.200312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090003 0.000000 3 C 1.408175 2.146875 0.000000 4 H 2.161040 2.472340 1.087427 0.000000 5 H 2.153848 3.093527 1.087342 1.817731 0.000000 6 C 1.408105 2.146816 2.449641 3.427471 2.748262 7 H 2.153822 3.093509 2.748257 3.810579 2.600641 8 H 2.161017 2.472312 3.427506 4.312950 3.810608 9 C 2.907306 3.611726 2.702778 3.517948 2.801779 10 H 3.611629 4.473501 3.233927 4.088127 2.949311 11 C 2.702854 3.234072 2.030586 2.476767 2.402598 12 H 3.518121 4.088336 2.476925 2.653161 2.562022 13 H 2.801899 2.949529 2.402665 2.561947 3.124720 14 C 2.703088 3.234367 3.181977 4.086673 3.484762 15 H 2.801814 2.949538 3.484635 4.216551 4.065200 16 H 3.518260 4.088589 4.086661 5.063766 4.216615 6 7 8 9 10 6 C 0.000000 7 H 1.087325 0.000000 8 H 1.087428 1.817756 0.000000 9 C 2.702978 2.801802 3.518093 0.000000 10 H 3.234167 2.949406 4.088345 1.090003 0.000000 11 C 3.181950 3.484689 4.086586 1.408179 2.146890 12 H 4.086730 4.216692 5.063769 2.161029 2.472364 13 H 3.484729 4.065240 4.216518 2.153815 3.093520 14 C 2.030981 2.402650 2.477115 1.408104 2.146788 15 H 2.402545 3.124385 2.561715 2.153855 3.093532 16 H 2.477229 2.561940 2.653523 2.161007 2.472271 11 12 13 14 15 11 C 0.000000 12 H 1.087435 0.000000 13 H 1.087343 1.817740 0.000000 14 C 2.449670 3.427489 2.748219 0.000000 15 H 2.748275 3.810582 2.600584 1.087321 0.000000 16 H 3.427526 4.312945 3.810548 1.087433 1.817768 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427461 0.000086 -0.274872 2 1 0 -1.828454 0.000057 -1.288436 3 6 0 -0.981968 -1.224750 0.258297 4 1 0 -1.312248 -2.156400 -0.194958 5 1 0 -0.818742 -1.300208 1.330667 6 6 0 -0.982003 1.224891 0.258212 7 1 0 -0.818574 1.300432 1.330527 8 1 0 -1.312101 2.156549 -0.195163 9 6 0 1.427389 -0.000115 0.274911 10 1 0 1.828248 -0.000169 1.288528 11 6 0 0.981803 -1.224900 -0.258308 12 1 0 1.312117 -2.156582 0.194877 13 1 0 0.818642 -1.300258 -1.330696 14 6 0 0.982219 1.224770 -0.258229 15 1 0 0.818678 1.300325 -1.330523 16 1 0 1.312564 2.156363 0.195110 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4642539 3.9724033 2.4162010 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1450847110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=4907046. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.505291990 A.U. after 11 cycles Convg = 0.4891D-08 -V/T = 2.0062 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 -0.002815958 0.000019376 0.002460661 2 1 0.000283504 -0.000001145 -0.000072645 3 6 0.000897265 0.002193928 -0.001283850 4 1 -0.001167866 -0.000189328 -0.000286702 5 1 -0.000655814 -0.000072885 0.000231329 6 6 0.000829342 -0.002211146 -0.001267714 7 1 -0.000657071 0.000073609 0.000239038 8 1 -0.001161275 0.000187538 -0.000287238 9 6 0.002829101 0.000020870 -0.002471446 10 1 -0.000277284 -0.000003863 0.000070221 11 6 -0.000886056 0.002210786 0.001285555 12 1 0.001153071 -0.000186747 0.000289032 13 1 0.000652829 -0.000075636 -0.000230727 14 6 -0.000843688 -0.002221836 0.001278022 15 1 0.000668416 0.000070845 -0.000241573 16 1 0.001151485 0.000185632 0.000288035 ------------------------------------------------------------------- Cartesian Forces: Max 0.002829101 RMS 0.001164943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001758765 RMS 0.000449404 Search for a local minimum. Step number 2 out of a maximum of 100 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= -2.48D-03 DEPred=-2.60D-03 R= 9.56D-01 SS= 1.41D+00 RLast= 1.48D-01 DXNew= 5.0454D-01 4.4415D-01 Trust test= 9.56D-01 RLast= 1.48D-01 DXMaxT set to 4.44D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02273 0.02282 0.03139 0.03245 0.03522 Eigenvalues --- 0.04378 0.05151 0.05291 0.05305 0.05386 Eigenvalues --- 0.05638 0.06307 0.06617 0.07646 0.08268 Eigenvalues --- 0.10199 0.11125 0.11161 0.12518 0.14118 Eigenvalues --- 0.14452 0.14552 0.14719 0.15108 0.15288 Eigenvalues --- 0.15388 0.15629 0.18061 0.28745 0.28757 Eigenvalues --- 0.31064 0.31152 0.31157 0.32068 0.32584 Eigenvalues --- 0.33438 0.36479 0.36500 0.41552 0.44875 Eigenvalues --- 0.47446 0.52381 RFO step: Lambda=-2.04693845D-04 EMin= 2.27253695D-02 Quartic linear search produced a step of -0.00930. Iteration 1 RMS(Cart)= 0.00443429 RMS(Int)= 0.00001488 Iteration 2 RMS(Cart)= 0.00000958 RMS(Int)= 0.00001035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05981 -0.00003 -0.00025 0.00111 0.00086 2.06067 R2 2.66107 -0.00174 -0.00033 -0.00202 -0.00236 2.65871 R3 2.66093 -0.00176 -0.00033 -0.00208 -0.00241 2.65852 R4 2.05494 0.00019 -0.00020 0.00228 0.00207 2.05701 R5 2.05478 0.00010 -0.00023 0.00152 0.00129 2.05607 R6 3.83725 0.00026 -0.00018 0.01027 0.01009 3.84734 R7 4.68071 0.00069 -0.00035 0.01538 0.01503 4.69574 R8 4.54038 0.00027 -0.00018 0.01239 0.01221 4.55259 R9 4.68041 0.00070 -0.00035 0.01553 0.01519 4.69560 R10 4.54025 0.00027 -0.00018 0.01242 0.01224 4.55249 R11 2.05475 0.00010 -0.00023 0.00153 0.00130 2.05604 R12 2.05494 0.00019 -0.00020 0.00227 0.00206 2.05701 R13 3.83800 0.00028 -0.00018 0.01055 0.01037 3.84837 R14 4.54015 0.00028 -0.00019 0.01277 0.01258 4.55273 R15 4.68128 0.00070 -0.00035 0.01557 0.01523 4.69651 R16 4.54035 0.00028 -0.00018 0.01270 0.01251 4.55286 R17 4.68107 0.00071 -0.00035 0.01567 0.01532 4.69639 R18 2.05981 -0.00003 -0.00025 0.00111 0.00087 2.06067 R19 2.66107 -0.00174 -0.00033 -0.00203 -0.00236 2.65871 R20 2.66093 -0.00176 -0.00033 -0.00208 -0.00242 2.65852 R21 2.05495 0.00019 -0.00020 0.00227 0.00206 2.05702 R22 2.05478 0.00010 -0.00023 0.00152 0.00129 2.05607 R23 2.05474 0.00010 -0.00023 0.00153 0.00130 2.05604 R24 2.05495 0.00019 -0.00020 0.00227 0.00206 2.05701 A1 2.05831 0.00026 0.00004 0.00005 0.00008 2.05839 A2 2.05832 0.00026 0.00004 0.00007 0.00009 2.05841 A3 2.10965 -0.00069 -0.00006 -0.00373 -0.00382 2.10583 A4 2.08438 -0.00053 -0.00007 -0.00389 -0.00397 2.08041 A5 2.07289 0.00008 0.00002 -0.00100 -0.00101 2.07188 A6 1.78205 0.00036 -0.00004 0.00511 0.00508 1.78714 A7 2.22754 0.00032 -0.00005 0.00378 0.00375 2.23128 A8 1.58482 0.00021 -0.00005 0.00548 0.00544 1.59026 A9 1.97927 0.00015 0.00007 -0.00046 -0.00041 1.97887 A10 1.51909 0.00032 0.00001 0.00438 0.00439 1.52348 A11 1.49576 0.00017 -0.00003 0.00260 0.00258 1.49834 A12 1.43045 -0.00001 0.00005 0.00129 0.00134 1.43179 A13 2.13834 -0.00001 0.00003 0.00022 0.00025 2.13859 A14 0.76287 0.00001 -0.00002 -0.00182 -0.00184 0.76102 A15 2.07298 0.00008 0.00002 -0.00098 -0.00099 2.07199 A16 2.08444 -0.00053 -0.00007 -0.00387 -0.00395 2.08049 A17 1.78200 0.00036 -0.00004 0.00506 0.00503 1.78703 A18 1.58486 0.00021 -0.00005 0.00544 0.00540 1.59027 A19 2.22742 0.00031 -0.00005 0.00371 0.00368 2.23110 A20 1.97934 0.00015 0.00007 -0.00043 -0.00038 1.97896 A21 2.13804 -0.00001 0.00003 0.00019 0.00022 2.13826 A22 1.43011 -0.00001 0.00005 0.00130 0.00135 1.43146 A23 1.49564 0.00017 -0.00003 0.00256 0.00253 1.49817 A24 1.51918 0.00031 0.00001 0.00434 0.00435 1.52353 A25 0.76284 0.00001 -0.00002 -0.00187 -0.00188 0.76096 A26 2.05833 0.00026 0.00004 0.00003 0.00006 2.05839 A27 2.05827 0.00027 0.00004 0.00009 0.00011 2.05839 A28 2.10969 -0.00069 -0.00006 -0.00374 -0.00383 2.10586 A29 1.78198 0.00036 -0.00004 0.00515 0.00512 1.78710 A30 0.76290 0.00001 -0.00002 -0.00184 -0.00186 0.76105 A31 2.22750 0.00032 -0.00005 0.00380 0.00376 2.23126 A32 1.51923 0.00031 0.00001 0.00431 0.00432 1.52355 A33 1.43051 -0.00001 0.00005 0.00127 0.00132 1.43183 A34 1.58477 0.00022 -0.00005 0.00549 0.00546 1.59023 A35 1.49589 0.00017 -0.00003 0.00253 0.00251 1.49840 A36 2.13843 -0.00001 0.00003 0.00020 0.00023 2.13865 A37 2.08434 -0.00053 -0.00007 -0.00388 -0.00396 2.08038 A38 2.07283 0.00008 0.00002 -0.00096 -0.00097 2.07187 A39 1.97928 0.00014 0.00007 -0.00048 -0.00042 1.97885 A40 1.78189 0.00036 -0.00004 0.00511 0.00508 1.78697 A41 0.76284 0.00001 -0.00002 -0.00186 -0.00188 0.76096 A42 1.58478 0.00021 -0.00005 0.00548 0.00545 1.59022 A43 2.13790 -0.00001 0.00002 0.00024 0.00027 2.13817 A44 1.49577 0.00017 -0.00003 0.00251 0.00249 1.49825 A45 2.22735 0.00032 -0.00005 0.00375 0.00371 2.23106 A46 1.42999 -0.00001 0.00005 0.00133 0.00138 1.43138 A47 1.51928 0.00031 0.00001 0.00430 0.00430 1.52358 A48 2.07303 0.00007 0.00002 -0.00100 -0.00101 2.07203 A49 2.08442 -0.00053 -0.00007 -0.00385 -0.00393 2.08049 A50 1.97936 0.00015 0.00007 -0.00045 -0.00040 1.97896 D1 -0.32399 -0.00033 0.00008 -0.00815 -0.00805 -0.33205 D2 -2.87380 0.00018 0.00003 0.00177 0.00179 -2.87201 D3 1.59509 -0.00006 -0.00003 -0.00272 -0.00274 1.59234 D4 1.61499 -0.00011 -0.00002 -0.00199 -0.00201 1.61297 D5 1.16856 0.00000 0.00003 -0.00195 -0.00194 1.16662 D6 -3.10231 0.00011 0.00000 0.00292 0.00292 -3.09939 D7 0.63106 0.00062 -0.00005 0.01283 0.01277 0.64383 D8 -1.18323 0.00039 -0.00011 0.00834 0.00823 -1.17501 D9 -1.16333 0.00034 -0.00011 0.00907 0.00896 -1.15437 D10 -1.60976 0.00045 -0.00006 0.00911 0.00904 -1.60073 D11 2.87401 -0.00018 -0.00003 -0.00179 -0.00182 2.87219 D12 0.32379 0.00033 -0.00008 0.00800 0.00791 0.33169 D13 -1.59527 0.00006 0.00003 0.00269 0.00271 -1.59256 D14 -1.16865 -0.00001 -0.00002 0.00187 0.00186 -1.16679 D15 -1.61529 0.00011 0.00002 0.00195 0.00197 -1.61331 D16 -0.63086 -0.00062 0.00005 -0.01286 -0.01280 -0.64366 D17 3.10211 -0.00012 0.00000 -0.00307 -0.00307 3.09903 D18 1.18305 -0.00039 0.00011 -0.00838 -0.00827 1.17478 D19 1.60967 -0.00045 0.00006 -0.00919 -0.00912 1.60056 D20 1.16303 -0.00034 0.00011 -0.00911 -0.00900 1.15403 D21 0.94886 0.00046 0.00010 -0.00013 -0.00005 0.94881 D22 -0.94861 -0.00046 -0.00010 0.00014 0.00006 -0.94854 D23 1.59497 -0.00006 -0.00003 -0.00268 -0.00270 1.59227 D24 1.61487 -0.00011 -0.00002 -0.00195 -0.00197 1.61290 D25 1.16842 0.00000 0.00002 -0.00190 -0.00188 1.16653 D26 -0.32426 -0.00033 0.00008 -0.00802 -0.00793 -0.33219 D27 -2.87390 0.00018 0.00003 0.00182 0.00185 -2.87205 D28 -1.18337 0.00039 -0.00011 0.00842 0.00830 -1.17507 D29 -1.16347 0.00034 -0.00011 0.00914 0.00903 -1.15444 D30 -1.60993 0.00045 -0.00006 0.00920 0.00912 -1.60081 D31 -3.10260 0.00012 0.00000 0.00307 0.00307 -3.09953 D32 0.63094 0.00063 -0.00005 0.01292 0.01286 0.64380 D33 -1.59518 0.00006 0.00003 0.00266 0.00268 -1.59250 D34 -1.16859 0.00000 -0.00002 0.00185 0.00184 -1.16675 D35 -1.61519 0.00011 0.00002 0.00191 0.00193 -1.61326 D36 2.87427 -0.00018 -0.00003 -0.00189 -0.00192 2.87236 D37 0.32395 0.00033 -0.00008 0.00794 0.00785 0.33180 D38 1.18317 -0.00039 0.00011 -0.00845 -0.00833 1.17484 D39 1.60977 -0.00045 0.00006 -0.00925 -0.00917 1.60060 D40 1.16317 -0.00034 0.00011 -0.00919 -0.00908 1.15408 D41 -0.63056 -0.00063 0.00006 -0.01299 -0.01293 -0.64349 D42 3.10230 -0.00012 0.00000 -0.00316 -0.00316 3.09914 Item Value Threshold Converged? Maximum Force 0.001759 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.016100 0.001800 NO RMS Displacement 0.004439 0.001200 NO Predicted change in Energy=-1.032783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434832 0.000127 -0.278488 2 1 0 -1.830823 0.000102 -1.294507 3 6 0 -0.985855 -1.222300 0.253995 4 1 0 -1.317455 -2.153671 -0.201498 5 1 0 -0.829532 -1.298593 1.328024 6 6 0 -0.985930 1.222488 0.253944 7 1 0 -0.829420 1.298857 1.327926 8 1 0 -1.317247 2.153877 -0.201709 9 6 0 1.434816 -0.000130 0.278494 10 1 0 1.830726 -0.000233 1.294546 11 6 0 0.985665 -1.222476 -0.254034 12 1 0 1.317183 -2.153901 0.201416 13 1 0 0.829385 -1.298704 -1.328075 14 6 0 0.986190 1.222331 -0.253938 15 1 0 0.829613 1.298749 -1.327905 16 1 0 1.317733 2.153648 0.201704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090460 0.000000 3 C 1.406928 2.146181 0.000000 4 H 2.158367 2.469200 1.088524 0.000000 5 H 2.152659 3.093034 1.088024 1.818974 0.000000 6 C 1.406827 2.146106 2.444787 3.422832 2.744805 7 H 2.152624 3.093013 2.744819 3.807528 2.597450 8 H 2.158324 2.469153 3.422873 4.307548 3.807558 9 C 2.923202 3.624739 2.711817 3.527482 2.813324 10 H 3.624681 4.484433 3.241809 4.097132 2.960377 11 C 2.711856 3.241895 2.035924 2.484803 2.409075 12 H 3.527568 4.097250 2.484881 2.665269 2.570833 13 H 2.813410 2.960529 2.409125 2.570811 3.131592 14 C 2.712146 3.242251 3.181694 4.087410 3.486331 15 H 2.813434 2.960662 3.486262 4.218755 4.068526 16 H 3.527726 4.097538 4.087331 5.065549 4.218686 6 7 8 9 10 6 C 0.000000 7 H 1.088010 0.000000 8 H 1.088521 1.819016 0.000000 9 C 2.712085 2.813440 3.527633 0.000000 10 H 3.242137 2.960596 4.097402 1.090461 0.000000 11 C 3.181677 3.486295 4.087285 1.406930 2.146184 12 H 4.087431 4.218824 5.065539 2.158358 2.469200 13 H 3.486339 4.068575 4.218654 2.152651 3.093033 14 C 2.036468 2.409272 2.485222 1.406826 2.146091 15 H 2.409203 3.131427 2.570714 2.152644 3.093029 16 H 2.485287 2.570858 2.665682 2.158325 2.469144 11 12 13 14 15 11 C 0.000000 12 H 1.088528 0.000000 13 H 1.088025 1.818970 0.000000 14 C 2.444806 3.422842 2.744808 0.000000 15 H 2.744836 3.807537 2.597453 1.088008 0.000000 16 H 3.422890 4.307550 3.807551 1.088523 1.819015 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435818 0.000029 -0.273413 2 1 0 -1.835395 -0.000029 -1.288027 3 6 0 -0.984888 -1.222365 0.257492 4 1 0 -1.318039 -2.153761 -0.196819 5 1 0 -0.824768 -1.298639 1.330963 6 6 0 -0.985111 1.222422 0.257419 7 1 0 -0.824814 1.298811 1.330841 8 1 0 -1.318093 2.153787 -0.197070 9 6 0 1.435780 -0.000048 0.273430 10 1 0 1.835277 -0.000118 1.288077 11 6 0 0.984825 -1.222426 -0.257498 12 1 0 1.318007 -2.153828 0.196787 13 1 0 0.824757 -1.298674 -1.330979 14 6 0 0.985202 1.222380 -0.257425 15 1 0 0.824828 1.298779 -1.330834 16 1 0 1.318296 2.153722 0.197034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4794404 3.9420838 2.4085480 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9619608341 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4907046. SCF Done: E(RB3LYP) = -234.505423551 A.U. after 9 cycles Convg = 0.3272D-08 -V/T = 2.0062 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 -0.000765499 0.000015608 0.001055227 2 1 0.000217166 -0.000000803 0.000246945 3 6 0.000408823 -0.000034169 -0.000690947 4 1 -0.000551564 0.000145730 0.000115190 5 1 -0.000291553 -0.000077255 -0.000247120 6 6 0.000329000 0.000018482 -0.000676657 7 1 -0.000285617 0.000078127 -0.000244780 8 1 -0.000547784 -0.000145400 0.000115894 9 6 0.000772129 0.000016384 -0.001059320 10 1 -0.000213523 -0.000001695 -0.000249047 11 6 -0.000402378 -0.000026990 0.000690891 12 1 0.000544164 0.000146926 -0.000113256 13 1 0.000289047 -0.000077090 0.000247639 14 6 -0.000337670 0.000013130 0.000680463 15 1 0.000292490 0.000075868 0.000242955 16 1 0.000542769 -0.000146853 -0.000114076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059320 RMS 0.000408180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000303337 RMS 0.000146489 Search for a local minimum. Step number 3 out of a maximum of 100 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= -1.32D-04 DEPred=-1.03D-04 R= 1.27D+00 SS= 1.41D+00 RLast= 6.51D-02 DXNew= 7.4697D-01 1.9542D-01 Trust test= 1.27D+00 RLast= 6.51D-02 DXMaxT set to 4.44D-01 ITU= 1 1 0 Eigenvalues --- 0.02198 0.02275 0.02405 0.03141 0.03247 Eigenvalues --- 0.04289 0.05041 0.05137 0.05315 0.05382 Eigenvalues --- 0.05654 0.06311 0.06613 0.07674 0.08157 Eigenvalues --- 0.10167 0.11091 0.11127 0.13179 0.14094 Eigenvalues --- 0.14356 0.14496 0.15057 0.15077 0.15261 Eigenvalues --- 0.15380 0.16462 0.18070 0.28759 0.28771 Eigenvalues --- 0.31068 0.31162 0.31902 0.32078 0.32579 Eigenvalues --- 0.34054 0.36500 0.37008 0.41635 0.44871 Eigenvalues --- 0.47446 0.52264 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.01959787D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39223 -0.39223 Iteration 1 RMS(Cart)= 0.00296333 RMS(Int)= 0.00001019 Iteration 2 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000787 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000787 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06067 -0.00030 0.00034 -0.00090 -0.00056 2.06011 R2 2.65871 -0.00019 -0.00092 0.00064 -0.00028 2.65843 R3 2.65852 -0.00020 -0.00095 0.00059 -0.00035 2.65816 R4 2.05701 -0.00009 0.00081 -0.00014 0.00067 2.05768 R5 2.05607 -0.00026 0.00051 -0.00077 -0.00027 2.05580 R6 3.84734 0.00002 0.00396 0.00034 0.00429 3.85163 R7 4.69574 0.00023 0.00590 0.00437 0.01027 4.70602 R8 4.55259 0.00005 0.00479 0.00127 0.00606 4.55865 R9 4.69560 0.00024 0.00596 0.00444 0.01040 4.70600 R10 4.55249 0.00005 0.00480 0.00130 0.00610 4.55859 R11 2.05604 -0.00026 0.00051 -0.00077 -0.00026 2.05578 R12 2.05701 -0.00010 0.00081 -0.00015 0.00066 2.05767 R13 3.84837 0.00004 0.00407 0.00073 0.00479 3.85315 R14 4.55273 0.00006 0.00493 0.00157 0.00650 4.55924 R15 4.69651 0.00024 0.00597 0.00465 0.01063 4.70714 R16 4.55286 0.00006 0.00491 0.00153 0.00643 4.55930 R17 4.69639 0.00025 0.00601 0.00470 0.01071 4.70710 R18 2.06067 -0.00030 0.00034 -0.00090 -0.00056 2.06011 R19 2.65871 -0.00019 -0.00093 0.00064 -0.00028 2.65843 R20 2.65852 -0.00021 -0.00095 0.00059 -0.00035 2.65816 R21 2.05702 -0.00009 0.00081 -0.00015 0.00066 2.05768 R22 2.05607 -0.00026 0.00051 -0.00077 -0.00027 2.05580 R23 2.05604 -0.00026 0.00051 -0.00077 -0.00026 2.05578 R24 2.05701 -0.00010 0.00081 -0.00015 0.00066 2.05767 A1 2.05839 -0.00013 0.00003 -0.00235 -0.00233 2.05606 A2 2.05841 -0.00013 0.00004 -0.00233 -0.00231 2.05611 A3 2.10583 0.00023 -0.00150 0.00393 0.00240 2.10823 A4 2.08041 -0.00007 -0.00156 0.00008 -0.00150 2.07891 A5 2.07188 0.00000 -0.00040 -0.00073 -0.00114 2.07075 A6 1.78714 -0.00001 0.00199 0.00044 0.00243 1.78956 A7 2.23128 -0.00007 0.00147 -0.00034 0.00112 2.23240 A8 1.59026 0.00014 0.00213 0.00230 0.00443 1.59470 A9 1.97887 -0.00008 -0.00016 -0.00155 -0.00173 1.97714 A10 1.52348 0.00029 0.00172 0.00355 0.00527 1.52876 A11 1.49834 0.00009 0.00101 0.00144 0.00246 1.50080 A12 1.43179 0.00002 0.00053 0.00005 0.00058 1.43237 A13 2.13859 0.00001 0.00010 0.00016 0.00025 2.13884 A14 0.76102 -0.00011 -0.00072 -0.00110 -0.00182 0.75920 A15 2.07199 0.00000 -0.00039 -0.00070 -0.00110 2.07089 A16 2.08049 -0.00007 -0.00155 0.00013 -0.00143 2.07905 A17 1.78703 -0.00001 0.00197 0.00036 0.00233 1.78936 A18 1.59027 0.00014 0.00212 0.00224 0.00436 1.59463 A19 2.23110 -0.00008 0.00144 -0.00044 0.00099 2.23209 A20 1.97896 -0.00008 -0.00015 -0.00152 -0.00168 1.97728 A21 2.13826 0.00000 0.00009 0.00006 0.00014 2.13841 A22 1.43146 0.00002 0.00053 0.00000 0.00054 1.43200 A23 1.49817 0.00009 0.00099 0.00142 0.00242 1.50060 A24 1.52353 0.00028 0.00171 0.00351 0.00522 1.52874 A25 0.76096 -0.00012 -0.00074 -0.00114 -0.00188 0.75908 A26 2.05839 -0.00013 0.00002 -0.00235 -0.00234 2.05605 A27 2.05839 -0.00013 0.00004 -0.00232 -0.00229 2.05610 A28 2.10586 0.00022 -0.00150 0.00391 0.00239 2.10825 A29 1.78710 0.00000 0.00201 0.00045 0.00246 1.78956 A30 0.76105 -0.00012 -0.00073 -0.00111 -0.00184 0.75921 A31 2.23126 -0.00007 0.00147 -0.00034 0.00113 2.23240 A32 1.52355 0.00029 0.00169 0.00352 0.00521 1.52877 A33 1.43183 0.00002 0.00052 0.00004 0.00056 1.43239 A34 1.59023 0.00014 0.00214 0.00231 0.00445 1.59468 A35 1.49840 0.00009 0.00098 0.00141 0.00241 1.50081 A36 2.13865 0.00001 0.00009 0.00014 0.00022 2.13888 A37 2.08038 -0.00007 -0.00155 0.00009 -0.00148 2.07890 A38 2.07187 0.00000 -0.00038 -0.00072 -0.00111 2.07075 A39 1.97885 -0.00008 -0.00017 -0.00154 -0.00173 1.97713 A40 1.78697 -0.00001 0.00199 0.00039 0.00238 1.78935 A41 0.76096 -0.00012 -0.00074 -0.00114 -0.00188 0.75908 A42 1.59022 0.00014 0.00214 0.00226 0.00440 1.59462 A43 2.13817 0.00000 0.00010 0.00009 0.00019 2.13836 A44 1.49825 0.00009 0.00098 0.00139 0.00238 1.50063 A45 2.23106 -0.00007 0.00146 -0.00042 0.00103 2.23209 A46 1.43138 0.00002 0.00054 0.00003 0.00058 1.43196 A47 1.52358 0.00028 0.00169 0.00349 0.00518 1.52876 A48 2.07203 0.00000 -0.00040 -0.00071 -0.00112 2.07091 A49 2.08049 -0.00007 -0.00154 0.00013 -0.00143 2.07906 A50 1.97896 -0.00007 -0.00016 -0.00152 -0.00169 1.97727 D1 -0.33205 -0.00021 -0.00316 -0.00355 -0.00669 -0.33874 D2 -2.87201 0.00008 0.00070 0.00089 0.00159 -2.87042 D3 1.59234 -0.00004 -0.00108 -0.00009 -0.00117 1.59118 D4 1.61297 0.00010 -0.00079 0.00175 0.00096 1.61394 D5 1.16662 -0.00003 -0.00076 -0.00061 -0.00137 1.16525 D6 -3.09939 -0.00008 0.00115 -0.00077 0.00039 -3.09900 D7 0.64383 0.00022 0.00501 0.00367 0.00867 0.65251 D8 -1.17501 0.00009 0.00323 0.00269 0.00592 -1.16909 D9 -1.15437 0.00023 0.00352 0.00453 0.00804 -1.14633 D10 -1.60073 0.00011 0.00354 0.00217 0.00571 -1.59502 D11 2.87219 -0.00008 -0.00071 -0.00081 -0.00152 2.87067 D12 0.33169 0.00020 0.00310 0.00342 0.00651 0.33820 D13 -1.59256 0.00004 0.00106 0.00005 0.00111 -1.59144 D14 -1.16679 0.00002 0.00073 0.00054 0.00127 -1.16551 D15 -1.61331 -0.00010 0.00077 -0.00178 -0.00101 -1.61432 D16 -0.64366 -0.00021 -0.00502 -0.00359 -0.00861 -0.65227 D17 3.09903 0.00007 -0.00120 0.00064 -0.00058 3.09846 D18 1.17478 -0.00010 -0.00324 -0.00273 -0.00597 1.16881 D19 1.60056 -0.00011 -0.00358 -0.00224 -0.00581 1.59474 D20 1.15403 -0.00023 -0.00353 -0.00456 -0.00810 1.14593 D21 0.94881 -0.00025 -0.00002 -0.00470 -0.00473 0.94408 D22 -0.94854 0.00024 0.00002 0.00470 0.00474 -0.94381 D23 1.59227 -0.00004 -0.00106 -0.00006 -0.00112 1.59115 D24 1.61290 0.00010 -0.00077 0.00178 0.00101 1.61391 D25 1.16653 -0.00003 -0.00074 -0.00057 -0.00132 1.16522 D26 -0.33219 -0.00021 -0.00311 -0.00348 -0.00658 -0.33877 D27 -2.87205 0.00008 0.00073 0.00092 0.00164 -2.87041 D28 -1.17507 0.00009 0.00326 0.00272 0.00598 -1.16910 D29 -1.15444 0.00023 0.00354 0.00456 0.00810 -1.14634 D30 -1.60081 0.00011 0.00358 0.00220 0.00578 -1.59503 D31 -3.09953 -0.00007 0.00121 -0.00071 0.00051 -3.09902 D32 0.64380 0.00022 0.00504 0.00370 0.00873 0.65253 D33 -1.59250 0.00004 0.00105 0.00003 0.00108 -1.59142 D34 -1.16675 0.00002 0.00072 0.00052 0.00125 -1.16550 D35 -1.61326 -0.00010 0.00076 -0.00181 -0.00105 -1.61431 D36 2.87236 -0.00008 -0.00075 -0.00088 -0.00162 2.87073 D37 0.33180 0.00020 0.00308 0.00338 0.00645 0.33825 D38 1.17484 -0.00010 -0.00327 -0.00275 -0.00602 1.16882 D39 1.60060 -0.00011 -0.00360 -0.00226 -0.00586 1.59474 D40 1.15408 -0.00023 -0.00356 -0.00459 -0.00815 1.14593 D41 -0.64349 -0.00021 -0.00507 -0.00366 -0.00873 -0.65221 D42 3.09914 0.00007 -0.00124 0.00060 -0.00065 3.09849 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.009836 0.001800 NO RMS Displacement 0.002964 0.001200 NO Predicted change in Energy=-2.699682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438081 0.000131 -0.275383 2 1 0 -1.832786 0.000092 -1.291583 3 6 0 -0.987161 -1.222989 0.253460 4 1 0 -1.322599 -2.153143 -0.202557 5 1 0 -0.833291 -1.301685 1.327528 6 6 0 -0.987377 1.223178 0.253441 7 1 0 -0.833257 1.301947 1.327457 8 1 0 -1.322452 2.153360 -0.202768 9 6 0 1.438101 -0.000122 0.275370 10 1 0 1.832778 -0.000253 1.291581 11 6 0 0.986979 -1.223155 -0.253503 12 1 0 1.322270 -2.153370 0.202500 13 1 0 0.833129 -1.301817 -1.327576 14 6 0 0.987619 1.223019 -0.253426 15 1 0 0.833473 1.301844 -1.327434 16 1 0 1.322872 2.153134 0.202786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 C 1.406779 2.144334 0.000000 4 H 2.157597 2.466310 1.088878 0.000000 5 H 2.151702 3.090850 1.087883 1.818120 0.000000 6 C 1.406640 2.144238 2.446168 3.423427 2.748152 7 H 2.151659 3.090834 2.748174 3.810255 2.603633 8 H 2.157554 2.466277 3.423492 4.306503 3.810304 9 C 2.928438 3.626850 2.716207 3.533465 2.821404 10 H 3.626831 4.484317 3.244201 4.101681 2.966975 11 C 2.716215 3.244229 2.038196 2.490306 2.412303 12 H 3.533480 4.101714 2.490317 2.675706 2.576334 13 H 2.821449 2.967047 2.412332 2.576352 3.134730 14 C 2.716608 3.244689 3.184281 4.091230 3.491312 15 H 2.821564 2.967285 3.491235 4.225036 4.074958 16 H 3.533686 4.102062 4.091092 5.070192 4.224909 6 7 8 9 10 6 C 0.000000 7 H 1.087873 0.000000 8 H 1.088871 1.818186 0.000000 9 C 2.716595 2.821584 3.533659 0.000000 10 H 3.244656 2.967281 4.102024 1.090163 0.000000 11 C 3.184278 3.491252 4.091076 1.406780 2.144330 12 H 4.091228 4.225049 5.070179 2.157593 2.466299 13 H 3.491341 4.075001 4.224923 2.151706 3.090850 14 C 2.039001 2.412677 2.490889 1.406638 2.144232 15 H 2.412644 3.134714 2.576425 2.151666 3.090842 16 H 2.490911 2.576489 2.676231 2.157558 2.466283 11 12 13 14 15 11 C 0.000000 12 H 1.088879 0.000000 13 H 1.087884 1.818113 0.000000 14 C 2.446174 3.423428 2.748174 0.000000 15 H 2.748184 3.810266 2.603661 1.087873 0.000000 16 H 3.423501 4.306505 3.810321 1.088871 1.818180 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438773 -0.000013 -0.271808 2 1 0 -1.835998 -0.000099 -1.287025 3 6 0 -0.986432 -1.223086 0.255929 4 1 0 -1.322916 -2.153275 -0.199244 5 1 0 -0.829890 -1.301756 1.329612 6 6 0 -0.986870 1.223081 0.255883 7 1 0 -0.830092 1.301877 1.329512 8 1 0 -1.323159 2.153227 -0.199504 9 6 0 1.438766 0.000001 0.271808 10 1 0 1.835964 -0.000082 1.287037 11 6 0 0.986445 -1.223079 -0.255930 12 1 0 1.322950 -2.153258 0.199250 13 1 0 0.829938 -1.301767 -1.329618 14 6 0 0.986864 1.223095 -0.255882 15 1 0 0.830046 1.301894 -1.329505 16 1 0 1.323162 2.153246 0.199487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4782798 3.9305074 2.4021774 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8170779241 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4907046. SCF Done: E(RB3LYP) = -234.505455393 A.U. after 8 cycles Convg = 0.5457D-08 -V/T = 2.0062 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 0.000167278 0.000023680 0.000079834 2 1 -0.000065984 -0.000000228 0.000020345 3 6 0.000196985 -0.000338835 -0.000217448 4 1 -0.000229356 0.000295166 0.000058640 5 1 0.000056548 -0.000071043 -0.000101002 6 6 0.000091487 0.000313985 -0.000203040 7 1 0.000068732 0.000072103 -0.000104554 8 1 -0.000228253 -0.000294457 0.000059039 9 6 -0.000166073 0.000023495 -0.000079495 10 1 0.000067217 -0.000000085 -0.000021223 11 6 -0.000194588 -0.000338858 0.000217076 12 1 0.000228025 0.000295552 -0.000057967 13 1 -0.000058339 -0.000069821 0.000101157 14 6 -0.000094740 0.000313651 0.000201966 15 1 -0.000065970 0.000070772 0.000104102 16 1 0.000227030 -0.000295079 -0.000057429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338858 RMS 0.000172253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000249133 RMS 0.000082412 Search for a local minimum. Step number 4 out of a maximum of 100 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= -3.18D-05 DEPred=-2.70D-05 R= 1.18D+00 SS= 1.41D+00 RLast= 4.52D-02 DXNew= 7.4697D-01 1.3548D-01 Trust test= 1.18D+00 RLast= 4.52D-02 DXMaxT set to 4.44D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02010 0.02276 0.02307 0.03140 0.03242 Eigenvalues --- 0.04239 0.04953 0.05130 0.05324 0.05372 Eigenvalues --- 0.05666 0.06318 0.06614 0.07696 0.08058 Eigenvalues --- 0.10186 0.11080 0.11115 0.13377 0.14084 Eigenvalues --- 0.14312 0.14470 0.15045 0.15063 0.15252 Eigenvalues --- 0.15380 0.16558 0.18082 0.28757 0.28769 Eigenvalues --- 0.31067 0.31159 0.32050 0.32066 0.32563 Eigenvalues --- 0.33835 0.36500 0.36787 0.41663 0.44892 Eigenvalues --- 0.47446 0.53373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.34652908D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33995 -0.41413 0.07419 Iteration 1 RMS(Cart)= 0.00130317 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06011 0.00001 -0.00026 0.00038 0.00012 2.06023 R2 2.65843 0.00007 0.00008 -0.00001 0.00007 2.65850 R3 2.65816 0.00004 0.00006 -0.00008 -0.00003 2.65814 R4 2.05768 -0.00018 0.00007 -0.00042 -0.00034 2.05734 R5 2.05580 -0.00005 -0.00019 0.00016 -0.00002 2.05578 R6 3.85163 -0.00008 0.00071 -0.00144 -0.00073 3.85090 R7 4.70602 0.00002 0.00238 0.00084 0.00322 4.70924 R8 4.55865 -0.00007 0.00115 -0.00178 -0.00062 4.55803 R9 4.70600 0.00003 0.00241 0.00085 0.00326 4.70926 R10 4.55859 -0.00007 0.00117 -0.00176 -0.00060 4.55800 R11 2.05578 -0.00005 -0.00018 0.00016 -0.00002 2.05576 R12 2.05767 -0.00019 0.00007 -0.00042 -0.00035 2.05732 R13 3.85315 -0.00005 0.00086 -0.00097 -0.00011 3.85305 R14 4.55924 -0.00006 0.00128 -0.00152 -0.00025 4.55899 R15 4.70714 0.00004 0.00248 0.00120 0.00368 4.71082 R16 4.55930 -0.00006 0.00126 -0.00154 -0.00028 4.55902 R17 4.70710 0.00004 0.00250 0.00121 0.00371 4.71081 R18 2.06011 0.00001 -0.00026 0.00038 0.00012 2.06023 R19 2.65843 0.00007 0.00008 -0.00001 0.00007 2.65850 R20 2.65816 0.00004 0.00006 -0.00008 -0.00002 2.65814 R21 2.05768 -0.00018 0.00007 -0.00042 -0.00034 2.05734 R22 2.05580 -0.00005 -0.00019 0.00016 -0.00002 2.05578 R23 2.05578 -0.00005 -0.00018 0.00016 -0.00002 2.05576 R24 2.05767 -0.00019 0.00007 -0.00042 -0.00035 2.05732 A1 2.05606 -0.00006 -0.00080 -0.00004 -0.00084 2.05522 A2 2.05611 -0.00005 -0.00079 -0.00003 -0.00082 2.05528 A3 2.10823 0.00012 0.00110 0.00033 0.00143 2.10967 A4 2.07891 -0.00011 -0.00021 -0.00118 -0.00140 2.07751 A5 2.07075 0.00007 -0.00031 0.00064 0.00033 2.07108 A6 1.78956 -0.00004 0.00045 0.00008 0.00052 1.79008 A7 2.23240 -0.00010 0.00010 -0.00027 -0.00017 2.23223 A8 1.59470 0.00004 0.00110 0.00035 0.00145 1.59615 A9 1.97714 -0.00002 -0.00056 -0.00013 -0.00069 1.97645 A10 1.52876 0.00025 0.00147 0.00216 0.00363 1.53238 A11 1.50080 0.00002 0.00065 0.00059 0.00124 1.50204 A12 1.43237 -0.00005 0.00010 -0.00073 -0.00063 1.43174 A13 2.13884 -0.00001 0.00007 -0.00019 -0.00013 2.13871 A14 0.75920 -0.00005 -0.00048 -0.00002 -0.00051 0.75869 A15 2.07089 0.00008 -0.00030 0.00068 0.00038 2.07128 A16 2.07905 -0.00011 -0.00019 -0.00112 -0.00131 2.07774 A17 1.78936 -0.00004 0.00042 -0.00001 0.00041 1.78977 A18 1.59463 0.00004 0.00108 0.00028 0.00136 1.59599 A19 2.23209 -0.00010 0.00006 -0.00038 -0.00033 2.23177 A20 1.97728 -0.00002 -0.00054 -0.00009 -0.00064 1.97664 A21 2.13841 -0.00002 0.00003 -0.00033 -0.00030 2.13810 A22 1.43200 -0.00006 0.00008 -0.00081 -0.00072 1.43128 A23 1.50060 0.00002 0.00064 0.00058 0.00122 1.50182 A24 1.52874 0.00024 0.00145 0.00212 0.00358 1.53232 A25 0.75908 -0.00005 -0.00050 -0.00007 -0.00057 0.75851 A26 2.05605 -0.00006 -0.00080 -0.00004 -0.00083 2.05522 A27 2.05610 -0.00005 -0.00079 -0.00003 -0.00082 2.05528 A28 2.10825 0.00012 0.00110 0.00032 0.00142 2.10967 A29 1.78956 -0.00004 0.00046 0.00008 0.00053 1.79008 A30 0.75921 -0.00005 -0.00049 -0.00003 -0.00051 0.75869 A31 2.23240 -0.00010 0.00011 -0.00026 -0.00017 2.23223 A32 1.52877 0.00025 0.00145 0.00216 0.00361 1.53238 A33 1.43239 -0.00005 0.00009 -0.00073 -0.00064 1.43176 A34 1.59468 0.00004 0.00111 0.00036 0.00147 1.59615 A35 1.50081 0.00002 0.00063 0.00059 0.00122 1.50203 A36 2.13888 -0.00001 0.00006 -0.00020 -0.00015 2.13873 A37 2.07890 -0.00011 -0.00021 -0.00118 -0.00139 2.07751 A38 2.07075 0.00007 -0.00031 0.00064 0.00033 2.07109 A39 1.97713 -0.00002 -0.00056 -0.00012 -0.00068 1.97645 A40 1.78935 -0.00004 0.00043 0.00000 0.00042 1.78977 A41 0.75908 -0.00005 -0.00050 -0.00007 -0.00057 0.75851 A42 1.59462 0.00004 0.00109 0.00028 0.00137 1.59599 A43 2.13836 -0.00002 0.00004 -0.00032 -0.00028 2.13808 A44 1.50063 0.00002 0.00062 0.00057 0.00120 1.50183 A45 2.23209 -0.00010 0.00007 -0.00038 -0.00031 2.23177 A46 1.43196 -0.00005 0.00009 -0.00079 -0.00070 1.43126 A47 1.52876 0.00024 0.00144 0.00212 0.00356 1.53232 A48 2.07091 0.00008 -0.00031 0.00068 0.00037 2.07128 A49 2.07906 -0.00011 -0.00019 -0.00112 -0.00132 2.07774 A50 1.97727 -0.00002 -0.00055 -0.00008 -0.00063 1.97663 D1 -0.33874 -0.00007 -0.00168 -0.00038 -0.00205 -0.34079 D2 -2.87042 0.00004 0.00041 0.00083 0.00124 -2.86918 D3 1.59118 0.00001 -0.00019 0.00094 0.00074 1.59192 D4 1.61394 0.00011 0.00048 0.00150 0.00197 1.61591 D5 1.16525 -0.00002 -0.00032 0.00051 0.00019 1.16544 D6 -3.09900 -0.00009 -0.00008 -0.00111 -0.00119 -3.10019 D7 0.65251 0.00001 0.00200 0.00010 0.00210 0.65461 D8 -1.16909 -0.00002 0.00140 0.00021 0.00161 -1.16748 D9 -1.14633 0.00009 0.00207 0.00077 0.00284 -1.14349 D10 -1.59502 -0.00005 0.00127 -0.00022 0.00106 -1.59396 D11 2.87067 -0.00003 -0.00038 -0.00070 -0.00108 2.86958 D12 0.33820 0.00006 0.00163 0.00025 0.00187 0.34007 D13 -1.59144 -0.00001 0.00018 -0.00098 -0.00081 -1.59225 D14 -1.16551 0.00002 0.00030 -0.00059 -0.00030 -1.16581 D15 -1.61432 -0.00011 -0.00049 -0.00154 -0.00202 -1.61634 D16 -0.65227 0.00000 -0.00198 0.00003 -0.00195 -0.65421 D17 3.09846 0.00009 0.00003 0.00097 0.00100 3.09946 D18 1.16881 0.00001 -0.00142 -0.00025 -0.00167 1.16714 D19 1.59474 0.00004 -0.00130 0.00014 -0.00116 1.59358 D20 1.14593 -0.00008 -0.00208 -0.00081 -0.00289 1.14304 D21 0.94408 -0.00011 -0.00160 -0.00039 -0.00200 0.94208 D22 -0.94381 0.00010 0.00161 0.00039 0.00200 -0.94181 D23 1.59115 0.00001 -0.00018 0.00095 0.00077 1.59192 D24 1.61391 0.00011 0.00049 0.00151 0.00200 1.61590 D25 1.16522 -0.00002 -0.00031 0.00053 0.00022 1.16544 D26 -0.33877 -0.00007 -0.00165 -0.00036 -0.00201 -0.34078 D27 -2.87041 0.00004 0.00042 0.00083 0.00125 -2.86916 D28 -1.16910 -0.00002 0.00142 0.00021 0.00163 -1.16747 D29 -1.14634 0.00009 0.00208 0.00077 0.00286 -1.14348 D30 -1.59503 -0.00005 0.00129 -0.00021 0.00108 -1.59395 D31 -3.09902 -0.00009 -0.00005 -0.00110 -0.00115 -3.10017 D32 0.65253 0.00001 0.00202 0.00009 0.00211 0.65464 D33 -1.59142 -0.00001 0.00017 -0.00099 -0.00082 -1.59225 D34 -1.16550 0.00002 0.00029 -0.00059 -0.00031 -1.16581 D35 -1.61431 -0.00011 -0.00050 -0.00154 -0.00204 -1.61634 D36 2.87073 -0.00003 -0.00041 -0.00072 -0.00113 2.86961 D37 0.33825 0.00006 0.00161 0.00023 0.00184 0.34009 D38 1.16882 0.00001 -0.00143 -0.00026 -0.00169 1.16713 D39 1.59474 0.00004 -0.00131 0.00014 -0.00117 1.59357 D40 1.14593 -0.00008 -0.00210 -0.00081 -0.00290 1.14303 D41 -0.65221 0.00000 -0.00201 0.00001 -0.00199 -0.65421 D42 3.09849 0.00009 0.00001 0.00097 0.00097 3.09946 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.004908 0.001800 NO RMS Displacement 0.001303 0.001200 NO Predicted change in Energy=-4.360246D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438172 0.000137 -0.274553 2 1 0 -1.833261 0.000090 -1.290673 3 6 0 -0.987067 -1.223498 0.253043 4 1 0 -1.325104 -2.152335 -0.203308 5 1 0 -0.833672 -1.303812 1.327048 6 6 0 -0.987450 1.223686 0.253060 7 1 0 -0.833661 1.304051 1.326992 8 1 0 -1.325049 2.152571 -0.203489 9 6 0 1.438203 -0.000113 0.274535 10 1 0 1.833290 -0.000253 1.290657 11 6 0 0.986887 -1.223661 -0.253085 12 1 0 1.324756 -2.152563 0.203258 13 1 0 0.833498 -1.303939 -1.327094 14 6 0 0.987684 1.223523 -0.253044 15 1 0 0.833890 1.303942 -1.326972 16 1 0 1.325444 2.152344 0.203517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090227 0.000000 3 C 1.406818 2.143892 0.000000 4 H 2.156618 2.464452 1.088698 0.000000 5 H 2.151937 3.090600 1.087873 1.817549 0.000000 6 C 1.406626 2.143757 2.447184 3.423419 2.750517 7 H 2.151876 3.090580 2.750527 3.811815 2.607863 8 H 2.156576 2.464432 3.423521 4.304907 3.811900 9 C 2.928316 3.626617 2.716443 3.535005 2.822912 10 H 3.626616 4.484067 3.244592 4.103515 2.968716 11 C 2.716442 3.244594 2.037808 2.492031 2.411987 12 H 3.534996 4.103513 2.492021 2.680868 2.577227 13 H 2.822932 2.968741 2.412003 2.577253 3.134314 14 C 2.716968 3.245180 3.184914 4.092417 3.493058 15 H 2.823076 2.969013 3.492890 4.227260 4.077373 16 H 3.535268 4.103927 4.092245 5.071605 4.227188 6 7 8 9 10 6 C 0.000000 7 H 1.087860 0.000000 8 H 1.088687 1.817642 0.000000 9 C 2.716972 2.823097 3.535268 0.000000 10 H 3.245182 2.969032 4.103928 1.090228 0.000000 11 C 3.184917 3.492902 4.092243 1.406818 2.143890 12 H 4.092412 4.227260 5.071597 2.156616 2.464444 13 H 3.493082 4.077401 4.227206 2.151940 3.090598 14 C 2.038945 2.412529 2.492853 1.406625 2.143756 15 H 2.412513 3.134366 2.577480 2.151878 3.090583 16 H 2.492858 2.577505 2.681561 2.156578 2.464437 11 12 13 14 15 11 C 0.000000 12 H 1.088698 0.000000 13 H 1.087873 1.817546 0.000000 14 C 2.447184 3.423418 2.750531 0.000000 15 H 2.750530 3.811821 2.607881 1.087861 0.000000 16 H 3.423523 4.304907 3.811911 1.088686 1.817638 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438856 -0.000028 -0.271012 2 1 0 -1.836440 -0.000128 -1.286159 3 6 0 -0.986328 -1.223610 0.255488 4 1 0 -1.325388 -2.152488 -0.200021 5 1 0 -0.830287 -1.303896 1.329114 6 6 0 -0.986968 1.223573 0.255478 7 1 0 -0.830549 1.303967 1.329029 8 1 0 -1.325784 2.152418 -0.200250 9 6 0 1.438859 0.000029 0.271009 10 1 0 1.836441 -0.000058 1.286157 11 6 0 0.986377 -1.223572 -0.255488 12 1 0 1.325463 -2.152434 0.200034 13 1 0 0.830358 -1.303878 -1.329115 14 6 0 0.986917 1.223612 -0.255476 15 1 0 0.830477 1.304002 -1.329024 16 1 0 1.325701 2.152473 0.200243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4767575 3.9302144 2.4009583 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7958374634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4907046. SCF Done: E(RB3LYP) = -234.505462224 A.U. after 7 cycles Convg = 0.6426D-08 -V/T = 2.0062 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 0.000237955 0.000035939 -0.000137291 2 1 -0.000099703 -0.000000513 0.000047313 3 6 0.000180892 -0.000226109 -0.000003079 4 1 -0.000119367 0.000131365 -0.000040954 5 1 0.000090527 -0.000015791 -0.000073953 6 6 0.000036691 0.000188518 0.000015959 7 1 0.000107476 0.000017770 -0.000080568 8 1 -0.000118950 -0.000130966 -0.000042022 9 6 -0.000238459 0.000035630 0.000138365 10 1 0.000099852 -0.000000273 -0.000047441 11 6 -0.000180387 -0.000227450 0.000003027 12 1 0.000120028 0.000131318 0.000040842 13 1 -0.000091655 -0.000015200 0.000073944 14 6 -0.000037334 0.000189655 -0.000017675 15 1 -0.000106504 0.000017202 0.000080663 16 1 0.000118938 -0.000131094 0.000042869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238459 RMS 0.000113528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000143784 RMS 0.000049279 Search for a local minimum. Step number 5 out of a maximum of 100 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 5 DE= -6.83D-06 DEPred=-4.36D-06 R= 1.57D+00 SS= 1.41D+00 RLast= 1.59D-02 DXNew= 7.4697D-01 4.7845D-02 Trust test= 1.57D+00 RLast= 1.59D-02 DXMaxT set to 4.44D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01613 0.02276 0.02590 0.03146 0.03238 Eigenvalues --- 0.03938 0.04521 0.05130 0.05332 0.05373 Eigenvalues --- 0.05673 0.06321 0.06614 0.07579 0.07784 Eigenvalues --- 0.10204 0.10724 0.11082 0.11118 0.14083 Eigenvalues --- 0.14310 0.14469 0.15051 0.15061 0.15253 Eigenvalues --- 0.15382 0.16671 0.18088 0.28753 0.28766 Eigenvalues --- 0.31061 0.31119 0.31276 0.32050 0.32546 Eigenvalues --- 0.33987 0.36500 0.36996 0.41664 0.44904 Eigenvalues --- 0.47446 0.53707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.16780610D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.31767 -1.55631 0.22028 0.01836 Iteration 1 RMS(Cart)= 0.00137872 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06023 0.00000 0.00028 -0.00025 0.00004 2.06027 R2 2.65850 0.00010 0.00021 0.00009 0.00030 2.65880 R3 2.65814 0.00006 0.00009 -0.00005 0.00004 2.65818 R4 2.05734 -0.00004 -0.00065 0.00048 -0.00016 2.05718 R5 2.05578 -0.00003 0.00001 -0.00017 -0.00016 2.05562 R6 3.85090 -0.00010 -0.00218 -0.00109 -0.00326 3.84764 R7 4.70924 -0.00001 0.00151 -0.00010 0.00141 4.71065 R8 4.55803 -0.00008 -0.00249 -0.00123 -0.00372 4.55431 R9 4.70926 -0.00001 0.00153 -0.00011 0.00142 4.71068 R10 4.55800 -0.00008 -0.00247 -0.00122 -0.00369 4.55430 R11 2.05576 -0.00003 0.00001 -0.00018 -0.00018 2.05558 R12 2.05732 -0.00005 -0.00065 0.00047 -0.00018 2.05714 R13 3.85305 -0.00006 -0.00147 -0.00026 -0.00173 3.85131 R14 4.55899 -0.00007 -0.00211 -0.00083 -0.00294 4.55605 R15 4.71082 0.00002 0.00203 0.00051 0.00255 4.71336 R16 4.55902 -0.00007 -0.00213 -0.00084 -0.00297 4.55605 R17 4.71081 0.00001 0.00205 0.00051 0.00256 4.71337 R18 2.06023 0.00000 0.00028 -0.00025 0.00003 2.06027 R19 2.65850 0.00010 0.00021 0.00009 0.00030 2.65880 R20 2.65814 0.00006 0.00010 -0.00005 0.00004 2.65818 R21 2.05734 -0.00004 -0.00065 0.00048 -0.00016 2.05718 R22 2.05578 -0.00003 0.00001 -0.00017 -0.00016 2.05562 R23 2.05576 -0.00003 0.00001 -0.00019 -0.00018 2.05558 R24 2.05732 -0.00005 -0.00065 0.00047 -0.00018 2.05714 A1 2.05522 -0.00003 -0.00055 0.00002 -0.00052 2.05470 A2 2.05528 -0.00002 -0.00054 0.00005 -0.00049 2.05479 A3 2.10967 0.00006 0.00138 0.00016 0.00155 2.11122 A4 2.07751 -0.00009 -0.00141 -0.00049 -0.00190 2.07561 A5 2.07108 0.00004 0.00073 -0.00014 0.00059 2.07167 A6 1.79008 -0.00003 0.00001 0.00015 0.00016 1.79025 A7 2.23223 -0.00005 -0.00056 0.00022 -0.00034 2.23189 A8 1.59615 0.00001 0.00076 0.00014 0.00090 1.59705 A9 1.97645 0.00003 -0.00049 0.00040 -0.00008 1.97637 A10 1.53238 0.00014 0.00344 0.00061 0.00406 1.53644 A11 1.50204 0.00000 0.00100 0.00011 0.00111 1.50316 A12 1.43174 -0.00004 -0.00099 -0.00029 -0.00128 1.43046 A13 2.13871 0.00001 -0.00024 0.00001 -0.00023 2.13847 A14 0.75869 0.00000 -0.00020 0.00027 0.00007 0.75876 A15 2.07128 0.00005 0.00079 -0.00007 0.00072 2.07200 A16 2.07774 -0.00008 -0.00132 -0.00039 -0.00170 2.07603 A17 1.78977 -0.00003 -0.00011 0.00001 -0.00010 1.78967 A18 1.59599 0.00000 0.00065 0.00002 0.00068 1.59666 A19 2.23177 -0.00005 -0.00073 0.00003 -0.00070 2.23106 A20 1.97664 0.00003 -0.00043 0.00047 0.00005 1.97669 A21 2.13810 -0.00001 -0.00044 -0.00022 -0.00066 2.13744 A22 1.43128 -0.00005 -0.00110 -0.00044 -0.00154 1.42975 A23 1.50182 -0.00001 0.00098 0.00008 0.00106 1.50287 A24 1.53232 0.00014 0.00339 0.00056 0.00395 1.53627 A25 0.75851 0.00000 -0.00027 0.00020 -0.00007 0.75844 A26 2.05522 -0.00002 -0.00054 0.00002 -0.00052 2.05470 A27 2.05528 -0.00002 -0.00053 0.00005 -0.00049 2.05479 A28 2.10967 0.00006 0.00137 0.00016 0.00154 2.11121 A29 1.79008 -0.00003 0.00002 0.00015 0.00017 1.79025 A30 0.75869 0.00000 -0.00020 0.00027 0.00007 0.75876 A31 2.23223 -0.00005 -0.00056 0.00022 -0.00034 2.23189 A32 1.53238 0.00014 0.00343 0.00062 0.00405 1.53643 A33 1.43176 -0.00004 -0.00100 -0.00029 -0.00129 1.43047 A34 1.59615 0.00001 0.00077 0.00014 0.00091 1.59705 A35 1.50203 0.00000 0.00099 0.00012 0.00111 1.50314 A36 2.13873 0.00001 -0.00025 0.00000 -0.00025 2.13848 A37 2.07751 -0.00009 -0.00141 -0.00049 -0.00189 2.07562 A38 2.07109 0.00004 0.00072 -0.00014 0.00059 2.07167 A39 1.97645 0.00003 -0.00048 0.00040 -0.00007 1.97638 A40 1.78977 -0.00003 -0.00010 0.00001 -0.00009 1.78968 A41 0.75851 0.00000 -0.00027 0.00020 -0.00007 0.75844 A42 1.59599 0.00000 0.00066 0.00002 0.00068 1.59667 A43 2.13808 -0.00001 -0.00042 -0.00022 -0.00064 2.13744 A44 1.50183 -0.00001 0.00096 0.00008 0.00104 1.50287 A45 2.23177 -0.00005 -0.00073 0.00003 -0.00070 2.23107 A46 1.43126 -0.00005 -0.00108 -0.00043 -0.00151 1.42975 A47 1.53232 0.00014 0.00338 0.00056 0.00394 1.53626 A48 2.07128 0.00005 0.00078 -0.00007 0.00071 2.07199 A49 2.07774 -0.00008 -0.00132 -0.00039 -0.00171 2.07603 A50 1.97663 0.00003 -0.00042 0.00048 0.00006 1.97669 D1 -0.34079 -0.00001 -0.00096 0.00056 -0.00040 -0.34119 D2 -2.86918 0.00002 0.00122 0.00082 0.00204 -2.86714 D3 1.59192 0.00001 0.00131 0.00088 0.00219 1.59411 D4 1.61591 0.00008 0.00241 0.00121 0.00361 1.61952 D5 1.16544 -0.00001 0.00062 0.00077 0.00139 1.16683 D6 -3.10019 -0.00005 -0.00171 -0.00012 -0.00183 -3.10202 D7 0.65461 -0.00002 0.00047 0.00013 0.00060 0.65521 D8 -1.16748 -0.00003 0.00056 0.00020 0.00076 -1.16672 D9 -1.14349 0.00004 0.00166 0.00052 0.00218 -1.14131 D10 -1.59396 -0.00005 -0.00013 0.00009 -0.00004 -1.59400 D11 2.86958 -0.00001 -0.00103 -0.00060 -0.00163 2.86795 D12 0.34007 0.00000 0.00077 -0.00079 -0.00003 0.34004 D13 -1.59225 -0.00001 -0.00138 -0.00097 -0.00235 -1.59460 D14 -1.16581 0.00000 -0.00073 -0.00090 -0.00162 -1.16743 D15 -1.61634 -0.00008 -0.00246 -0.00128 -0.00374 -1.62008 D16 -0.65421 0.00003 -0.00028 0.00008 -0.00020 -0.65442 D17 3.09946 0.00004 0.00151 -0.00011 0.00140 3.10086 D18 1.16714 0.00003 -0.00063 -0.00029 -0.00092 1.16622 D19 1.59358 0.00004 0.00002 -0.00022 -0.00020 1.59338 D20 1.14304 -0.00004 -0.00171 -0.00060 -0.00231 1.14073 D21 0.94208 -0.00005 -0.00150 -0.00025 -0.00175 0.94033 D22 -0.94181 0.00004 0.00150 0.00026 0.00176 -0.94005 D23 1.59192 0.00001 0.00133 0.00088 0.00221 1.59412 D24 1.61590 0.00008 0.00243 0.00120 0.00363 1.61953 D25 1.16544 -0.00001 0.00064 0.00077 0.00141 1.16685 D26 -0.34078 -0.00001 -0.00093 0.00055 -0.00038 -0.34116 D27 -2.86916 0.00002 0.00122 0.00081 0.00203 -2.86713 D28 -1.16747 -0.00003 0.00057 0.00020 0.00076 -1.16671 D29 -1.14348 0.00004 0.00167 0.00052 0.00218 -1.14130 D30 -1.59395 -0.00005 -0.00012 0.00009 -0.00004 -1.59399 D31 -3.10017 -0.00005 -0.00169 -0.00013 -0.00183 -3.10199 D32 0.65464 -0.00002 0.00046 0.00012 0.00059 0.65523 D33 -1.59225 -0.00001 -0.00139 -0.00097 -0.00236 -1.59461 D34 -1.16581 0.00000 -0.00074 -0.00089 -0.00163 -1.16744 D35 -1.61634 -0.00008 -0.00247 -0.00128 -0.00375 -1.62009 D36 2.86961 -0.00001 -0.00107 -0.00060 -0.00167 2.86794 D37 0.34009 0.00000 0.00074 -0.00079 -0.00005 0.34004 D38 1.16713 0.00003 -0.00063 -0.00029 -0.00092 1.16621 D39 1.59357 0.00004 0.00002 -0.00021 -0.00019 1.59337 D40 1.14303 -0.00004 -0.00171 -0.00060 -0.00231 1.14072 D41 -0.65421 0.00003 -0.00031 0.00008 -0.00023 -0.65443 D42 3.09946 0.00004 0.00150 -0.00011 0.00139 3.10085 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.004613 0.001800 NO RMS Displacement 0.001379 0.001200 NO Predicted change in Energy=-2.735619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437232 0.000156 -0.274247 2 1 0 -1.833863 0.000086 -1.289787 3 6 0 -0.986324 -1.224116 0.252461 4 1 0 -1.327310 -2.151422 -0.204606 5 1 0 -0.832941 -1.305952 1.326267 6 6 0 -0.987109 1.224299 0.252555 7 1 0 -0.832958 1.306138 1.326230 8 1 0 -1.327490 2.151697 -0.204728 9 6 0 1.437267 -0.000093 0.274231 10 1 0 1.833912 -0.000253 1.289765 11 6 0 0.986146 -1.224277 -0.252502 12 1 0 1.326959 -2.151652 0.204555 13 1 0 0.832751 -1.306065 -1.326309 14 6 0 0.987337 1.224135 -0.252540 15 1 0 0.833201 1.306021 -1.326214 16 1 0 1.327872 2.151467 0.204761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090246 0.000000 3 C 1.406976 2.143716 0.000000 4 H 2.155510 2.462356 1.088613 0.000000 5 H 2.152378 3.090520 1.087788 1.817359 0.000000 6 C 1.406648 2.143481 2.448415 3.423482 2.752962 7 H 2.152269 3.090489 2.752940 3.813471 2.612089 8 H 2.155459 2.462356 3.423671 4.303119 3.813641 9 C 2.926359 3.625802 2.715235 3.535588 2.822392 10 H 3.625813 4.484045 3.244622 4.105362 2.969561 11 C 2.715230 3.244607 2.036081 2.492784 2.410034 12 H 3.535573 4.105341 2.492769 2.685620 2.576551 13 H 2.822388 2.969545 2.410035 2.576570 3.132203 14 C 2.716088 3.245513 3.185012 4.093199 3.493907 15 H 2.822549 2.969853 3.493491 4.228442 4.078491 16 H 3.536013 4.105933 4.092962 5.072714 4.228550 6 7 8 9 10 6 C 0.000000 7 H 1.087767 0.000000 8 H 1.088592 1.817515 0.000000 9 C 2.716101 2.822563 3.536026 0.000000 10 H 3.245534 2.969879 4.105954 1.090246 0.000000 11 C 3.185018 3.493498 4.092969 1.406976 2.143718 12 H 4.093196 4.228439 5.072713 2.155511 2.462356 13 H 3.493915 4.078498 4.228558 2.152378 3.090519 14 C 2.038028 2.410957 2.494210 1.406648 2.143483 15 H 2.410957 3.132338 2.577108 2.152267 3.090488 16 H 2.494205 2.577103 2.686750 2.155459 2.462358 11 12 13 14 15 11 C 0.000000 12 H 1.088613 0.000000 13 H 1.087788 1.817361 0.000000 14 C 2.448412 3.423480 2.752960 0.000000 15 H 2.752936 3.813469 2.612086 1.087767 0.000000 16 H 3.423669 4.303119 3.813639 1.088592 1.817515 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438026 -0.000016 0.270120 2 1 0 1.837566 -0.000141 1.284519 3 6 0 0.985479 -1.224234 -0.255307 4 1 0 1.327674 -2.151582 0.200772 5 1 0 0.829011 -1.306042 -1.328670 6 6 0 0.986526 1.224181 -0.255376 7 1 0 0.829308 1.306048 -1.328604 8 1 0 1.328316 2.151537 0.200939 9 6 0 -1.438033 0.000049 -0.270118 10 1 0 -1.837587 -0.000057 -1.284511 11 6 0 -0.985536 -1.224189 0.255307 12 1 0 -1.327756 -2.151522 -0.200781 13 1 0 -0.829073 -1.306005 1.328669 14 6 0 -0.986464 1.224223 0.255375 15 1 0 -0.829243 1.306080 1.328603 16 1 0 -1.328208 2.151596 -0.200939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4747138 3.9338748 2.4011110 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8113022787 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4907046. SCF Done: E(RB3LYP) = -234.505466639 A.U. after 12 cycles Convg = 0.3059D-08 -V/T = 2.0062 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 0.000043071 0.000063677 -0.000090797 2 1 -0.000079292 -0.000001116 0.000042653 3 6 0.000183836 -0.000058605 0.000023501 4 1 0.000005098 -0.000004300 -0.000053557 5 1 0.000031213 0.000013247 -0.000009478 6 6 -0.000061675 -0.000008033 0.000055722 7 1 0.000058849 -0.000008860 -0.000020862 8 1 0.000006061 0.000003972 -0.000057825 9 6 -0.000044441 0.000063447 0.000091354 10 1 0.000078654 -0.000001091 -0.000042459 11 6 -0.000184329 -0.000058896 -0.000022950 12 1 -0.000003807 -0.000004561 0.000052899 13 1 -0.000031469 0.000012808 0.000009429 14 6 0.000063048 -0.000007253 -0.000056367 15 1 -0.000059222 -0.000008581 0.000021074 16 1 -0.000005595 0.000004145 0.000057662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184329 RMS 0.000057288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000068814 RMS 0.000019555 Search for a local minimum. Step number 6 out of a maximum of 100 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 5 6 DE= -4.41D-06 DEPred=-2.74D-06 R= 1.61D+00 SS= 1.41D+00 RLast= 1.78D-02 DXNew= 7.4697D-01 5.3415D-02 Trust test= 1.61D+00 RLast= 1.78D-02 DXMaxT set to 4.44D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01283 0.02276 0.02461 0.03062 0.03233 Eigenvalues --- 0.03257 0.04514 0.05137 0.05340 0.05389 Eigenvalues --- 0.05681 0.06323 0.06616 0.07470 0.08124 Eigenvalues --- 0.10068 0.10230 0.11088 0.11123 0.14085 Eigenvalues --- 0.14326 0.14476 0.15061 0.15077 0.15257 Eigenvalues --- 0.15395 0.17257 0.18094 0.28747 0.28763 Eigenvalues --- 0.31059 0.31128 0.32027 0.32523 0.32984 Eigenvalues --- 0.34081 0.36500 0.37218 0.41657 0.44974 Eigenvalues --- 0.47446 0.52710 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.61634930D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57994 -1.04227 0.47265 0.01227 -0.02259 Iteration 1 RMS(Cart)= 0.00044060 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06027 0.00000 -0.00002 -0.00001 -0.00003 2.06023 R2 2.65880 0.00007 0.00008 0.00018 0.00026 2.65906 R3 2.65818 0.00000 -0.00002 -0.00002 -0.00005 2.65813 R4 2.05718 0.00004 0.00012 -0.00006 0.00006 2.05724 R5 2.05562 0.00000 -0.00006 -0.00001 -0.00006 2.05556 R6 3.84764 -0.00006 -0.00128 -0.00082 -0.00210 3.84554 R7 4.71065 -0.00003 -0.00022 -0.00068 -0.00090 4.70975 R8 4.55431 -0.00004 -0.00153 -0.00063 -0.00216 4.55214 R9 4.71068 -0.00003 -0.00023 -0.00069 -0.00092 4.70976 R10 4.55430 -0.00004 -0.00153 -0.00063 -0.00216 4.55215 R11 2.05558 0.00000 -0.00006 -0.00002 -0.00008 2.05550 R12 2.05714 0.00002 0.00011 -0.00007 0.00004 2.05718 R13 3.85131 0.00001 -0.00067 0.00039 -0.00029 3.85103 R14 4.55605 -0.00003 -0.00124 -0.00006 -0.00130 4.55475 R15 4.71336 0.00001 0.00023 0.00021 0.00044 4.71380 R16 4.55605 -0.00003 -0.00124 -0.00006 -0.00130 4.55474 R17 4.71337 0.00001 0.00023 0.00021 0.00044 4.71381 R18 2.06027 0.00000 -0.00002 -0.00001 -0.00003 2.06023 R19 2.65880 0.00007 0.00008 0.00018 0.00026 2.65906 R20 2.65818 0.00000 -0.00002 -0.00003 -0.00005 2.65813 R21 2.05718 0.00004 0.00012 -0.00006 0.00006 2.05724 R22 2.05562 0.00000 -0.00006 -0.00001 -0.00006 2.05556 R23 2.05558 0.00000 -0.00007 -0.00002 -0.00009 2.05550 R24 2.05714 0.00002 0.00011 -0.00007 0.00004 2.05718 A1 2.05470 0.00001 0.00006 0.00002 0.00008 2.05478 A2 2.05479 0.00001 0.00007 0.00005 0.00013 2.05492 A3 2.11122 -0.00002 0.00018 0.00000 0.00017 2.11139 A4 2.07561 -0.00003 -0.00056 -0.00011 -0.00066 2.07495 A5 2.07167 -0.00001 0.00015 -0.00009 0.00006 2.07173 A6 1.79025 0.00001 0.00000 0.00025 0.00024 1.79049 A7 2.23189 0.00002 -0.00002 0.00029 0.00028 2.23217 A8 1.59705 0.00000 0.00002 0.00024 0.00025 1.59730 A9 1.97637 0.00003 0.00024 -0.00002 0.00023 1.97660 A10 1.53644 0.00001 0.00083 0.00006 0.00089 1.53733 A11 1.50316 -0.00001 0.00015 -0.00002 0.00013 1.50329 A12 1.43046 -0.00001 -0.00042 0.00000 -0.00042 1.43004 A13 2.13847 0.00001 -0.00007 0.00012 0.00005 2.13853 A14 0.75876 0.00002 0.00021 0.00010 0.00031 0.75907 A15 2.07200 0.00001 0.00021 0.00001 0.00022 2.07221 A16 2.07603 -0.00002 -0.00049 0.00004 -0.00045 2.07559 A17 1.78967 0.00000 -0.00011 0.00005 -0.00006 1.78961 A18 1.59666 -0.00001 -0.00007 0.00008 0.00001 1.59667 A19 2.23106 0.00001 -0.00016 0.00001 -0.00015 2.23091 A20 1.97669 0.00003 0.00030 0.00009 0.00038 1.97708 A21 2.13744 -0.00002 -0.00024 -0.00022 -0.00045 2.13698 A22 1.42975 -0.00002 -0.00052 -0.00022 -0.00074 1.42901 A23 1.50287 -0.00001 0.00013 -0.00008 0.00005 1.50292 A24 1.53627 0.00000 0.00079 -0.00001 0.00078 1.53705 A25 0.75844 0.00001 0.00016 -0.00001 0.00015 0.75859 A26 2.05470 0.00001 0.00006 0.00002 0.00008 2.05478 A27 2.05479 0.00001 0.00007 0.00005 0.00013 2.05492 A28 2.11121 -0.00002 0.00018 0.00000 0.00017 2.11138 A29 1.79025 0.00001 -0.00001 0.00025 0.00024 1.79049 A30 0.75876 0.00002 0.00021 0.00010 0.00031 0.75907 A31 2.23189 0.00002 -0.00002 0.00029 0.00027 2.23217 A32 1.53643 0.00001 0.00083 0.00006 0.00089 1.53732 A33 1.43047 -0.00001 -0.00042 -0.00001 -0.00042 1.43004 A34 1.59705 0.00000 0.00002 0.00023 0.00025 1.59731 A35 1.50314 -0.00001 0.00016 -0.00002 0.00014 1.50328 A36 2.13848 0.00001 -0.00007 0.00012 0.00005 2.13852 A37 2.07562 -0.00003 -0.00056 -0.00011 -0.00067 2.07495 A38 2.07167 0.00000 0.00015 -0.00009 0.00006 2.07173 A39 1.97638 0.00003 0.00025 -0.00002 0.00023 1.97660 A40 1.78968 0.00000 -0.00011 0.00005 -0.00006 1.78962 A41 0.75844 0.00001 0.00016 -0.00001 0.00015 0.75859 A42 1.59667 -0.00001 -0.00007 0.00007 0.00000 1.59667 A43 2.13744 -0.00002 -0.00024 -0.00022 -0.00045 2.13699 A44 1.50287 -0.00001 0.00013 -0.00008 0.00005 1.50292 A45 2.23107 0.00001 -0.00017 0.00001 -0.00015 2.23092 A46 1.42975 -0.00002 -0.00052 -0.00022 -0.00074 1.42901 A47 1.53626 0.00000 0.00079 -0.00001 0.00078 1.53704 A48 2.07199 0.00001 0.00021 0.00001 0.00022 2.07221 A49 2.07603 -0.00002 -0.00049 0.00004 -0.00045 2.07558 A50 1.97669 0.00003 0.00030 0.00009 0.00038 1.97708 D1 -0.34119 0.00001 0.00047 0.00025 0.00072 -0.34047 D2 -2.86714 0.00002 0.00066 0.00063 0.00130 -2.86585 D3 1.59411 0.00001 0.00085 0.00044 0.00129 1.59540 D4 1.61952 0.00002 0.00115 0.00050 0.00165 1.62118 D5 1.16683 0.00001 0.00066 0.00036 0.00102 1.16785 D6 -3.10202 0.00000 -0.00044 0.00004 -0.00040 -3.10242 D7 0.65521 0.00001 -0.00025 0.00042 0.00017 0.65538 D8 -1.16672 0.00000 -0.00006 0.00023 0.00017 -1.16655 D9 -1.14131 0.00001 0.00024 0.00029 0.00053 -1.14078 D10 -1.59400 -0.00001 -0.00025 0.00015 -0.00011 -1.59411 D11 2.86795 0.00000 -0.00050 -0.00034 -0.00084 2.86711 D12 0.34004 -0.00003 -0.00063 -0.00060 -0.00123 0.33881 D13 -1.59460 -0.00002 -0.00092 -0.00057 -0.00149 -1.59609 D14 -1.16743 -0.00002 -0.00075 -0.00054 -0.00129 -1.16872 D15 -1.62008 -0.00002 -0.00120 -0.00063 -0.00183 -1.62191 D16 -0.65442 0.00001 0.00041 -0.00013 0.00028 -0.65414 D17 3.10086 -0.00002 0.00028 -0.00039 -0.00011 3.10075 D18 1.16622 0.00000 -0.00001 -0.00037 -0.00037 1.16584 D19 1.59338 0.00000 0.00016 -0.00034 -0.00018 1.59321 D20 1.14073 -0.00001 -0.00029 -0.00042 -0.00072 1.14002 D21 0.94033 0.00001 -0.00014 -0.00011 -0.00025 0.94008 D22 -0.94005 -0.00003 0.00015 0.00014 0.00029 -0.93976 D23 1.59412 0.00001 0.00085 0.00044 0.00129 1.59541 D24 1.61953 0.00002 0.00115 0.00050 0.00165 1.62118 D25 1.16685 0.00001 0.00066 0.00036 0.00102 1.16786 D26 -0.34116 0.00001 0.00046 0.00025 0.00071 -0.34045 D27 -2.86713 0.00002 0.00066 0.00063 0.00129 -2.86584 D28 -1.16671 0.00000 -0.00006 0.00022 0.00016 -1.16655 D29 -1.14130 0.00001 0.00023 0.00029 0.00052 -1.14078 D30 -1.59399 -0.00001 -0.00026 0.00014 -0.00011 -1.59410 D31 -3.10199 0.00000 -0.00045 0.00003 -0.00042 -3.10241 D32 0.65523 0.00000 -0.00026 0.00041 0.00016 0.65538 D33 -1.59461 -0.00002 -0.00092 -0.00057 -0.00149 -1.59610 D34 -1.16744 -0.00002 -0.00075 -0.00054 -0.00129 -1.16873 D35 -1.62009 -0.00002 -0.00120 -0.00063 -0.00183 -1.62192 D36 2.86794 0.00000 -0.00050 -0.00033 -0.00084 2.86710 D37 0.34004 -0.00003 -0.00064 -0.00059 -0.00123 0.33881 D38 1.16621 0.00000 0.00000 -0.00036 -0.00037 1.16584 D39 1.59337 0.00000 0.00016 -0.00033 -0.00017 1.59321 D40 1.14072 -0.00001 -0.00029 -0.00042 -0.00071 1.14001 D41 -0.65443 0.00002 0.00041 -0.00012 0.00028 -0.65415 D42 3.10085 -0.00002 0.00028 -0.00039 -0.00011 3.10074 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001584 0.001800 YES RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-3.832351D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.407 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.4066 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0886 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0361 -DE/DX = -0.0001 ! ! R7 R(3,12) 2.4928 -DE/DX = 0.0 ! ! R8 R(3,13) 2.41 -DE/DX = 0.0 ! ! R9 R(4,11) 2.4928 -DE/DX = 0.0 ! ! R10 R(5,11) 2.41 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0878 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R13 R(6,14) 2.038 -DE/DX = 0.0 ! ! R14 R(6,15) 2.411 -DE/DX = 0.0 ! ! R15 R(6,16) 2.4942 -DE/DX = 0.0 ! ! R16 R(7,14) 2.411 -DE/DX = 0.0 ! ! R17 R(8,14) 2.4942 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R19 R(9,11) 1.407 -DE/DX = 0.0001 ! ! R20 R(9,14) 1.4066 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R22 R(11,13) 1.0878 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0878 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.7256 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.7308 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.9638 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.9239 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.6981 -DE/DX = 0.0 ! ! A6 A(1,3,11) 102.5736 -DE/DX = 0.0 ! ! A7 A(1,3,12) 127.878 -DE/DX = 0.0 ! ! A8 A(1,3,13) 91.5042 -DE/DX = 0.0 ! ! A9 A(4,3,5) 113.2378 -DE/DX = 0.0 ! ! A10 A(4,3,12) 88.0316 -DE/DX = 0.0 ! ! A11 A(4,3,13) 86.1246 -DE/DX = 0.0 ! ! A12 A(5,3,12) 81.9595 -DE/DX = 0.0 ! ! A13 A(5,3,13) 122.5255 -DE/DX = 0.0 ! ! A14 A(12,3,13) 43.474 -DE/DX = 0.0 ! ! A15 A(1,6,7) 118.7166 -DE/DX = 0.0 ! ! A16 A(1,6,8) 118.948 -DE/DX = 0.0 ! ! A17 A(1,6,14) 102.5404 -DE/DX = 0.0 ! ! A18 A(1,6,15) 91.4819 -DE/DX = 0.0 ! ! A19 A(1,6,16) 127.8304 -DE/DX = 0.0 ! ! A20 A(7,6,8) 113.2561 -DE/DX = 0.0 ! ! A21 A(7,6,15) 122.4662 -DE/DX = 0.0 ! ! A22 A(7,6,16) 81.9184 -DE/DX = 0.0 ! ! A23 A(8,6,15) 86.1083 -DE/DX = 0.0 ! ! A24 A(8,6,16) 88.0217 -DE/DX = 0.0 ! ! A25 A(15,6,16) 43.4554 -DE/DX = 0.0 ! ! A26 A(10,9,11) 117.7257 -DE/DX = 0.0 ! ! A27 A(10,9,14) 117.7309 -DE/DX = 0.0 ! ! A28 A(11,9,14) 120.9635 -DE/DX = 0.0 ! ! A29 A(3,11,9) 102.5739 -DE/DX = 0.0 ! ! A30 A(4,11,5) 43.4738 -DE/DX = 0.0 ! ! A31 A(4,11,9) 127.8781 -DE/DX = 0.0 ! ! A32 A(4,11,12) 88.0308 -DE/DX = 0.0 ! ! A33 A(4,11,13) 81.9597 -DE/DX = 0.0 ! ! A34 A(5,11,9) 91.5044 -DE/DX = 0.0 ! ! A35 A(5,11,12) 86.1237 -DE/DX = 0.0 ! ! A36 A(5,11,13) 122.5256 -DE/DX = 0.0 ! ! A37 A(9,11,12) 118.924 -DE/DX = 0.0 ! ! A38 A(9,11,13) 118.698 -DE/DX = 0.0 ! ! A39 A(12,11,13) 113.2381 -DE/DX = 0.0 ! ! A40 A(6,14,9) 102.5411 -DE/DX = 0.0 ! ! A41 A(7,14,8) 43.4553 -DE/DX = 0.0 ! ! A42 A(7,14,9) 91.4826 -DE/DX = 0.0 ! ! A43 A(7,14,15) 122.4661 -DE/DX = 0.0 ! ! A44 A(7,14,16) 86.108 -DE/DX = 0.0 ! ! A45 A(8,14,9) 127.831 -DE/DX = 0.0 ! ! A46 A(8,14,15) 81.9184 -DE/DX = 0.0 ! ! A47 A(8,14,16) 88.0214 -DE/DX = 0.0 ! ! A48 A(9,14,15) 118.7164 -DE/DX = 0.0 ! ! A49 A(9,14,16) 118.948 -DE/DX = 0.0 ! ! A50 A(15,14,16) 113.2561 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -19.5486 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.2752 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.3358 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) 92.7918 -DE/DX = 0.0 ! ! D5 D(2,1,3,13) 66.8546 -DE/DX = 0.0 ! ! D6 D(6,1,3,4) -177.7327 -DE/DX = 0.0 ! ! D7 D(6,1,3,5) 37.5407 -DE/DX = 0.0 ! ! D8 D(6,1,3,11) -66.8483 -DE/DX = 0.0 ! ! D9 D(6,1,3,12) -65.3923 -DE/DX = 0.0 ! ! D10 D(6,1,3,13) -91.3295 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 164.3216 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) 19.4831 -DE/DX = 0.0 ! ! D13 D(2,1,6,14) -91.3637 -DE/DX = 0.0 ! ! D14 D(2,1,6,15) -66.8888 -DE/DX = 0.0 ! ! D15 D(2,1,6,16) -92.8238 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) -37.4954 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) 177.6661 -DE/DX = 0.0 ! ! D18 D(3,1,6,14) 66.8193 -DE/DX = 0.0 ! ! D19 D(3,1,6,15) 91.2942 -DE/DX = 0.0 ! ! D20 D(3,1,6,16) 65.3592 -DE/DX = 0.0 ! ! D21 D(1,3,11,9) 53.8769 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -53.861 -DE/DX = 0.0 ! ! D23 D(10,9,11,3) 91.3366 -DE/DX = 0.0 ! ! D24 D(10,9,11,4) 92.7925 -DE/DX = 0.0 ! ! D25 D(10,9,11,5) 66.8554 -DE/DX = 0.0 ! ! D26 D(10,9,11,12) -19.5469 -DE/DX = 0.0 ! ! D27 D(10,9,11,13) -164.2742 -DE/DX = 0.0 ! ! D28 D(14,9,11,3) -66.8475 -DE/DX = 0.0 ! ! D29 D(14,9,11,4) -65.3916 -DE/DX = 0.0 ! ! D30 D(14,9,11,5) -91.3287 -DE/DX = 0.0 ! ! D31 D(14,9,11,12) -177.731 -DE/DX = 0.0 ! ! D32 D(14,9,11,13) 37.5417 -DE/DX = 0.0 ! ! D33 D(10,9,14,6) -91.3643 -DE/DX = 0.0 ! ! D34 D(10,9,14,7) -66.8893 -DE/DX = 0.0 ! ! D35 D(10,9,14,8) -92.8244 -DE/DX = 0.0 ! ! D36 D(10,9,14,15) 164.3208 -DE/DX = 0.0 ! ! D37 D(10,9,14,16) 19.4827 -DE/DX = 0.0 ! ! D38 D(11,9,14,6) 66.8187 -DE/DX = 0.0 ! ! D39 D(11,9,14,7) 91.2937 -DE/DX = 0.0 ! ! D40 D(11,9,14,8) 65.3586 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -37.4962 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.6657 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437232 0.000156 -0.274247 2 1 0 -1.833863 0.000086 -1.289787 3 6 0 -0.986324 -1.224116 0.252461 4 1 0 -1.327310 -2.151422 -0.204606 5 1 0 -0.832941 -1.305952 1.326267 6 6 0 -0.987109 1.224299 0.252555 7 1 0 -0.832958 1.306138 1.326230 8 1 0 -1.327490 2.151697 -0.204728 9 6 0 1.437267 -0.000093 0.274231 10 1 0 1.833912 -0.000253 1.289765 11 6 0 0.986146 -1.224277 -0.252502 12 1 0 1.326959 -2.151652 0.204555 13 1 0 0.832751 -1.306065 -1.326309 14 6 0 0.987337 1.224135 -0.252540 15 1 0 0.833201 1.306021 -1.326214 16 1 0 1.327872 2.151467 0.204761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090246 0.000000 3 C 1.406976 2.143716 0.000000 4 H 2.155510 2.462356 1.088613 0.000000 5 H 2.152378 3.090520 1.087788 1.817359 0.000000 6 C 1.406648 2.143481 2.448415 3.423482 2.752962 7 H 2.152269 3.090489 2.752940 3.813471 2.612089 8 H 2.155459 2.462356 3.423671 4.303119 3.813641 9 C 2.926359 3.625802 2.715235 3.535588 2.822392 10 H 3.625813 4.484045 3.244622 4.105362 2.969561 11 C 2.715230 3.244607 2.036081 2.492784 2.410034 12 H 3.535573 4.105341 2.492769 2.685620 2.576551 13 H 2.822388 2.969545 2.410035 2.576570 3.132203 14 C 2.716088 3.245513 3.185012 4.093199 3.493907 15 H 2.822549 2.969853 3.493491 4.228442 4.078491 16 H 3.536013 4.105933 4.092962 5.072714 4.228550 6 7 8 9 10 6 C 0.000000 7 H 1.087767 0.000000 8 H 1.088592 1.817515 0.000000 9 C 2.716101 2.822563 3.536026 0.000000 10 H 3.245534 2.969879 4.105954 1.090246 0.000000 11 C 3.185018 3.493498 4.092969 1.406976 2.143718 12 H 4.093196 4.228439 5.072713 2.155511 2.462356 13 H 3.493915 4.078498 4.228558 2.152378 3.090519 14 C 2.038028 2.410957 2.494210 1.406648 2.143483 15 H 2.410957 3.132338 2.577108 2.152267 3.090488 16 H 2.494205 2.577103 2.686750 2.155459 2.462358 11 12 13 14 15 11 C 0.000000 12 H 1.088613 0.000000 13 H 1.087788 1.817361 0.000000 14 C 2.448412 3.423480 2.752960 0.000000 15 H 2.752936 3.813469 2.612086 1.087767 0.000000 16 H 3.423669 4.303119 3.813639 1.088592 1.817515 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438026 -0.000016 0.270120 2 1 0 1.837566 -0.000141 1.284519 3 6 0 0.985479 -1.224234 -0.255307 4 1 0 1.327674 -2.151582 0.200772 5 1 0 0.829011 -1.306042 -1.328670 6 6 0 0.986526 1.224181 -0.255376 7 1 0 0.829308 1.306048 -1.328604 8 1 0 1.328316 2.151537 0.200939 9 6 0 -1.438033 0.000049 -0.270118 10 1 0 -1.837587 -0.000057 -1.284511 11 6 0 -0.985536 -1.224189 0.255307 12 1 0 -1.327756 -2.151522 -0.200781 13 1 0 -0.829073 -1.306005 1.328669 14 6 0 -0.986464 1.224223 0.255375 15 1 0 -0.829243 1.306080 1.328603 16 1 0 -1.328208 2.151596 -0.200939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4747138 3.9338748 2.4011110 ********************************************************************** 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 -- -10.18284 -10.18284 -10.18279 -10.18278 -10.16819 Alpha occ. eigenvalues -- -10.16819 -0.80632 -0.75376 -0.69774 -0.63543 Alpha occ. eigenvalues -- -0.55671 -0.54379 -0.47218 -0.45402 -0.43423 Alpha occ. eigenvalues -- -0.40691 -0.37417 -0.35965 -0.35780 -0.35376 Alpha occ. eigenvalues -- -0.33606 -0.25260 -0.19996 Alpha virt. eigenvalues -- -0.00226 0.04661 0.10973 0.11105 0.12963 Alpha virt. eigenvalues -- 0.14010 0.14940 0.15432 0.18817 0.18930 Alpha virt. eigenvalues -- 0.19795 0.19833 0.22205 0.31026 0.31527 Alpha virt. eigenvalues -- 0.35620 0.35837 0.52178 0.53310 0.54046 Alpha virt. eigenvalues -- 0.55051 0.57942 0.58680 0.61922 0.66405 Alpha virt. eigenvalues -- 0.66869 0.67412 0.68247 0.75694 0.75751 Alpha virt. eigenvalues -- 0.80389 0.82186 0.83417 0.85806 0.86432 Alpha virt. eigenvalues -- 0.88572 0.91677 0.95303 0.96657 0.98306 Alpha virt. eigenvalues -- 0.98897 0.99558 1.05811 1.14001 1.22234 Alpha virt. eigenvalues -- 1.23753 1.25248 1.28940 1.41544 1.51008 Alpha virt. eigenvalues -- 1.84511 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888656 0.380838 0.522465 -0.028843 -0.037837 0.523237 2 H 0.380838 0.618166 -0.051107 -0.007030 0.005264 -0.051094 3 C 0.522465 -0.051107 5.102582 0.359154 0.378766 -0.054905 4 H -0.028843 -0.007030 0.359154 0.593966 -0.042298 0.005428 5 H -0.037837 0.005264 0.378766 -0.042298 0.589024 -0.007528 6 C 0.523237 -0.051094 -0.054905 0.005428 -0.007528 5.102262 7 H -0.037849 0.005266 -0.007533 -0.000066 0.004527 0.378802 8 H -0.028850 -0.007035 0.005429 -0.000210 -0.000066 0.359172 9 C -0.053678 -0.000456 -0.039035 0.001992 -0.007172 -0.038909 10 H -0.000456 0.000027 -0.000984 -0.000038 0.001399 -0.000985 11 C -0.039035 -0.000984 0.136802 -0.009114 -0.021039 -0.022110 12 H 0.001992 -0.000038 -0.009115 -0.000451 -0.001977 0.000539 13 H -0.007173 0.001399 -0.021039 -0.001977 0.002084 -0.000278 14 C -0.038910 -0.000985 -0.022110 0.000539 -0.000278 0.135887 15 H -0.007172 0.001395 -0.000279 -0.000033 0.000056 -0.020942 16 H 0.001982 -0.000038 0.000538 -0.000002 -0.000033 -0.009018 7 8 9 10 11 12 1 C -0.037849 -0.028850 -0.053678 -0.000456 -0.039035 0.001992 2 H 0.005266 -0.007035 -0.000456 0.000027 -0.000984 -0.000038 3 C -0.007533 0.005429 -0.039035 -0.000984 0.136802 -0.009115 4 H -0.000066 -0.000210 0.001992 -0.000038 -0.009114 -0.000451 5 H 0.004527 -0.000066 -0.007172 0.001399 -0.021039 -0.001977 6 C 0.378802 0.359172 -0.038909 -0.000985 -0.022110 0.000539 7 H 0.588954 -0.042319 -0.007172 0.001395 -0.000279 -0.000033 8 H -0.042319 0.593917 0.001982 -0.000038 0.000538 -0.000002 9 C -0.007172 0.001982 4.888657 0.380838 0.522465 -0.028843 10 H 0.001395 -0.000038 0.380838 0.618166 -0.051107 -0.007030 11 C -0.000279 0.000538 0.522465 -0.051107 5.102581 0.359154 12 H -0.000033 -0.000002 -0.028843 -0.007030 0.359154 0.593966 13 H 0.000056 -0.000033 -0.037837 0.005264 0.378766 -0.042298 14 C -0.020941 -0.009018 0.523237 -0.051094 -0.054906 0.005428 15 H 0.002073 -0.001971 -0.037849 0.005266 -0.007533 -0.000066 16 H -0.001971 -0.000451 -0.028850 -0.007035 0.005429 -0.000210 13 14 15 16 1 C -0.007173 -0.038910 -0.007172 0.001982 2 H 0.001399 -0.000985 0.001395 -0.000038 3 C -0.021039 -0.022110 -0.000279 0.000538 4 H -0.001977 0.000539 -0.000033 -0.000002 5 H 0.002084 -0.000278 0.000056 -0.000033 6 C -0.000278 0.135887 -0.020942 -0.009018 7 H 0.000056 -0.020941 0.002073 -0.001971 8 H -0.000033 -0.009018 -0.001971 -0.000451 9 C -0.037837 0.523237 -0.037849 -0.028850 10 H 0.005264 -0.051094 0.005266 -0.007035 11 C 0.378766 -0.054906 -0.007533 0.005429 12 H -0.042298 0.005428 -0.000066 -0.000210 13 H 0.589024 -0.007528 0.004527 -0.000066 14 C -0.007528 5.102263 0.378802 0.359172 15 H 0.004527 0.378802 0.588955 -0.042319 16 H -0.000066 0.359172 -0.042319 0.593918 Mulliken atomic charges: 1 1 C -0.039368 2 H 0.106413 3 C -0.299628 4 H 0.128984 5 H 0.137109 6 C -0.299557 7 H 0.137092 8 H 0.128956 9 C -0.039370 10 H 0.106413 11 C -0.299627 12 H 0.128984 13 H 0.137109 14 C -0.299557 15 H 0.137091 16 H 0.128956 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.067045 3 C -0.033535 6 C -0.033509 9 C 0.067043 11 C -0.033534 14 C -0.033510 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 581.5388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6054 YY= -35.5579 ZZ= -36.4937 XY= 0.0002 XZ= 1.7158 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3864 YY= 2.6611 ZZ= 1.7253 XY= 0.0002 XZ= 1.7158 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0064 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.0039 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0010 YYZ= -0.0001 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -400.6485 YYYY= -322.0264 ZZZZ= -92.0234 XXXY= 0.0011 XXXZ= 10.9248 YYYX= 0.0002 YYYZ= -0.0002 ZZZX= 1.6344 ZZZY= -0.0001 XXYY= -113.9234 XXZZ= -75.1490 YYZZ= -71.0279 XXYZ= -0.0001 YYXZ= 3.2887 ZZXY= 0.0001 N-N= 2.288113022787D+02 E-N=-1.000491805026D+03 KE= 2.330629412884D+02 1|1|UNPC-CHWS-LAP18|FOpt|RB3LYP|6-31G|C6H10|CAV09|09-Nov-2011|0||# opt rb3lyp/6-31g geom=connectivity||Chair TS opt DFT||0,1|C,-1.4372323607 ,0.0001562578,-0.2742471521|H,-1.8338632189,0.0000855073,-1.289786674| C,-0.9863243879,-1.2241155578,0.2524614374|H,-1.3273097724,-2.15142185 64,-0.2046061455|H,-0.8329414441,-1.3059518574,1.3262673842|C,-0.98710 86398,1.2242994815,0.2525548078|H,-0.8329580016,1.3061376095,1.3262295 422|H,-1.3274900804,2.1516969019,-0.2047275341|C,1.4372668933,-0.00009 30172,0.2742308814|H,1.8339119214,-0.0002526403,1.289764785|C,0.986146 1933,-1.2242767898,-0.2525015379|H,1.3269586519,-2.1516515059,0.204554 7597|H,0.8327513114,-1.3060646166,-1.3263091962|C,0.9873374987,1.22413 52746,-0.2525401168|H,0.8332006699,1.3060208912,-1.3262135135|H,1.3278 717658,2.1514669175,0.2047612724||Version=IA32W-G09RevB.01|State=1-A|H F=-234.5054666|RMSD=3.059e-009|RMSF=5.729e-005|Dipole=-0.0000069,-0.00 01674,0.0000006|Quadrupole=-3.2684576,1.9784831,1.2899746,0.0004302,1. 2626144,-0.0001037|PG=C01 [X(C6H10)]||@ HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 8 minutes 25.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 09 19:18:44 2011.