Entering Link 1 = C:\G09W\l1.exe PID= 4364. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 08-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\leb09\lab year 3\3rdyearcomplab\chair_irc_opt_lb2.chk ---------------------------------------- # opt=calcall hf/3-21g geom=connectivity ---------------------------------------- 1/10=4,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=20,19=15/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; --- irc --- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C(Iso=12) 1.41243 -0.00286 -0.27847 H(Iso=1) 1.80441 -0.0039 -1.28034 C(Iso=12) 0.97938 1.20388 0.25686 H(Iso=1) 1.30457 2.12324 -0.19788 H(Iso=1) 0.82615 1.27533 1.31787 C(Iso=12) 0.97468 -1.20727 0.25734 H(Iso=1) 1.29618 -2.12807 -0.19674 H(Iso=1) 0.82011 -1.27748 1.31808 C(Iso=12) -1.41266 0.00245 0.27744 H(Iso=1) -1.80461 0.00308 1.27936 C(Iso=12) -0.97441 1.20826 -0.2564 H(Iso=1) -1.29776 2.12835 0.19836 H(Iso=1) -0.81984 1.2799 -1.31697 C(Iso=12) -0.97939 -1.20451 -0.25699 H(Iso=1) -1.30469 -2.12362 0.19811 H(Iso=1) -0.82485 -1.27619 -1.3173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3894 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.389 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0744 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0201 calculate D2E/DX2 analytically ! ! R7 R(3,12) 2.4583 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.3916 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.4565 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.3927 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0758 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(6,14) 2.0206 calculate D2E/DX2 analytically ! ! R14 R(6,15) 2.4574 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.3922 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.4566 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.3926 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.3896 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.0761 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2437 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.2439 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4157 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0175 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.863 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8556 calculate D2E/DX2 analytically ! ! A7 A(1,3,12) 127.3133 calculate D2E/DX2 analytically ! ! A8 A(1,3,13) 90.4893 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 113.8063 calculate D2E/DX2 analytically ! ! A10 A(4,3,12) 87.0526 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 85.5316 calculate D2E/DX2 analytically ! ! A12 A(5,3,12) 82.3213 calculate D2E/DX2 analytically ! ! A13 A(5,3,13) 122.7143 calculate D2E/DX2 analytically ! ! A14 A(12,3,13) 43.5761 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 119.0229 calculate D2E/DX2 analytically ! ! A16 A(1,6,8) 118.877 calculate D2E/DX2 analytically ! ! A17 A(1,6,14) 101.853 calculate D2E/DX2 analytically ! ! A18 A(1,6,15) 127.3272 calculate D2E/DX2 analytically ! ! A19 A(1,6,16) 90.4664 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 113.8171 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 87.0107 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 85.5445 calculate D2E/DX2 analytically ! ! A23 A(8,6,15) 82.297 calculate D2E/DX2 analytically ! ! A24 A(8,6,16) 122.6731 calculate D2E/DX2 analytically ! ! A25 A(15,6,16) 43.5834 calculate D2E/DX2 analytically ! ! A26 A(10,9,11) 118.1741 calculate D2E/DX2 analytically ! ! A27 A(10,9,14) 118.1883 calculate D2E/DX2 analytically ! ! A28 A(11,9,14) 120.5119 calculate D2E/DX2 analytically ! ! A29 A(3,11,9) 101.861 calculate D2E/DX2 analytically ! ! A30 A(4,11,5) 43.592 calculate D2E/DX2 analytically ! ! A31 A(4,11,9) 127.3471 calculate D2E/DX2 analytically ! ! A32 A(4,11,12) 87.147 calculate D2E/DX2 analytically ! ! A33 A(4,11,13) 82.2516 calculate D2E/DX2 analytically ! ! A34 A(5,11,9) 90.5095 calculate D2E/DX2 analytically ! ! A35 A(5,11,12) 85.6471 calculate D2E/DX2 analytically ! ! A36 A(5,11,13) 122.6476 calculate D2E/DX2 analytically ! ! A37 A(9,11,12) 119.0012 calculate D2E/DX2 analytically ! ! A38 A(9,11,13) 118.8527 calculate D2E/DX2 analytically ! ! A39 A(12,11,13) 113.7955 calculate D2E/DX2 analytically ! ! A40 A(6,14,9) 101.8216 calculate D2E/DX2 analytically ! ! A41 A(7,14,8) 43.5881 calculate D2E/DX2 analytically ! ! A42 A(7,14,9) 127.3058 calculate D2E/DX2 analytically ! ! A43 A(7,14,15) 87.0502 calculate D2E/DX2 analytically ! ! A44 A(7,14,16) 82.2891 calculate D2E/DX2 analytically ! ! A45 A(8,14,9) 90.448 calculate D2E/DX2 analytically ! ! A46 A(8,14,15) 85.5779 calculate D2E/DX2 analytically ! ! A47 A(8,14,16) 122.6642 calculate D2E/DX2 analytically ! ! A48 A(9,14,15) 119.0206 calculate D2E/DX2 analytically ! ! A49 A(9,14,16) 118.8603 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 113.8347 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0568 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.4452 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 91.2341 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) 92.36 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,13) 67.1041 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,4) -177.8195 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,5) 35.7921 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,11) -68.5286 calculate D2E/DX2 analytically ! ! D9 D(6,1,3,12) -67.4027 calculate D2E/DX2 analytically ! ! D10 D(6,1,3,13) -92.6586 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 18.0625 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) 164.5098 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,14) -91.204 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,15) -92.3078 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,16) -67.1001 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) 177.8252 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) -35.7275 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,14) 68.5587 calculate D2E/DX2 analytically ! ! D19 D(3,1,6,15) 67.4549 calculate D2E/DX2 analytically ! ! D20 D(3,1,6,16) 92.6625 calculate D2E/DX2 analytically ! ! D21 D(1,3,11,9) 54.9837 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) -55.0529 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,3) 91.2416 calculate D2E/DX2 analytically ! ! D24 D(10,9,11,4) 92.3845 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,5) 67.1146 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,12) -18.1902 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,13) -164.5068 calculate D2E/DX2 analytically ! ! D28 D(14,9,11,3) -68.4176 calculate D2E/DX2 analytically ! ! D29 D(14,9,11,4) -67.2748 calculate D2E/DX2 analytically ! ! D30 D(14,9,11,5) -92.5446 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,12) -177.8494 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,13) 35.834 calculate D2E/DX2 analytically ! ! D33 D(10,9,14,6) -91.2283 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,7) -92.3344 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,8) -67.1154 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,15) 18.0753 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,16) 164.5259 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,6) 68.4281 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,7) 67.322 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,8) 92.541 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 177.7317 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -35.8177 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.412427 -0.002861 -0.278467 2 1 0 1.804414 -0.003900 -1.280340 3 6 0 0.979378 1.203880 0.256860 4 1 0 1.304572 2.123237 -0.197885 5 1 0 0.826148 1.275329 1.317866 6 6 0 0.974685 -1.207265 0.257340 7 1 0 1.296182 -2.128066 -0.196737 8 1 0 0.820115 -1.277483 1.318078 9 6 0 -1.412665 0.002448 0.277441 10 1 0 -1.804610 0.003077 1.279358 11 6 0 -0.974410 1.208260 -0.256401 12 1 0 -1.297760 2.128355 0.198362 13 1 0 -0.819840 1.279904 -1.316967 14 6 0 -0.979388 -1.204514 -0.256989 15 1 0 -1.304689 -2.123624 0.198105 16 1 0 -0.824851 -1.276193 -1.317298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075827 0.000000 3 C 1.389363 2.121886 0.000000 4 H 2.130357 2.438496 1.075993 0.000000 5 H 2.127386 3.056812 1.074391 1.801482 0.000000 6 C 1.388991 2.121556 2.411150 3.377618 2.703711 7 H 2.129951 2.438150 3.377570 4.251312 3.754737 8 H 2.127075 3.056572 2.703463 3.754695 2.552819 9 C 2.879271 3.574397 2.676888 3.479519 2.777587 10 H 3.574377 4.424607 3.199690 4.042812 2.922498 11 C 2.676619 3.199944 2.020084 2.456494 2.392659 12 H 3.480597 4.044323 2.458339 2.632331 2.547925 13 H 2.776145 2.921678 2.391630 2.544932 3.106708 14 C 2.676790 3.199730 3.146612 4.036569 3.448151 15 H 3.479579 4.042963 4.036421 5.000088 4.164998 16 H 2.775960 2.921151 3.447314 4.164571 4.022455 6 7 8 9 10 6 C 0.000000 7 H 1.075835 0.000000 8 H 1.074237 1.801331 0.000000 9 C 2.676424 3.478762 2.776049 0.000000 10 H 3.199050 4.041724 2.920704 1.075852 0.000000 11 C 3.146055 4.036114 3.446479 1.389618 2.121380 12 H 4.036563 5.000176 4.163999 2.130478 2.437674 13 H 3.447430 4.164940 4.021584 2.127316 3.056298 14 C 2.020629 2.456582 2.392565 1.389281 2.121232 15 H 2.457390 2.630674 2.546582 2.130290 2.437598 16 H 2.392188 2.545608 3.106624 2.126885 3.055991 11 12 13 14 15 11 C 0.000000 12 H 1.076076 0.000000 13 H 1.074163 1.801249 0.000000 14 C 2.412779 3.378864 2.705798 0.000000 15 H 3.378922 4.251985 3.756930 1.075962 0.000000 16 H 2.705620 3.756570 2.556102 1.073906 1.801341 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 1.412430 -0.002870 -0.278494 2 1 0 1.804417 -0.003909 -1.280367 3 6 0 0.979382 1.203872 0.256833 4 1 0 1.304577 2.123229 -0.197912 5 1 0 0.826152 1.275321 1.317838 6 6 0 0.974687 -1.207273 0.257313 7 1 0 1.296183 -2.128075 -0.196764 8 1 0 0.820117 -1.277491 1.318050 9 6 0 -1.412661 0.002442 0.277414 10 1 0 -1.804606 0.003072 1.279330 11 6 0 -0.974405 1.208254 -0.256428 12 1 0 -1.297754 2.128349 0.198335 13 1 0 -0.819835 1.279898 -1.316994 14 6 0 -0.979385 -1.204520 -0.257016 15 1 0 -1.304687 -2.123630 0.198078 16 1 0 -0.824848 -1.276199 -1.317325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915706 4.0335333 2.4720403 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7667940721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321548 A.U. after 11 cycles Convg = 0.6957D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D+01 3.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.08D-01 2.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-07 9.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.07D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 2.14D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17060 -11.16998 -11.16990 -11.16969 -11.15039 Alpha occ. eigenvalues -- -11.15032 -1.10056 -1.03225 -0.95519 -0.87199 Alpha occ. eigenvalues -- -0.76460 -0.74771 -0.65474 -0.63081 -0.60681 Alpha occ. eigenvalues -- -0.57215 -0.52885 -0.50800 -0.50754 -0.50291 Alpha occ. eigenvalues -- -0.47909 -0.33713 -0.28103 Alpha virt. eigenvalues -- 0.14412 0.20684 0.28008 0.28805 0.30978 Alpha virt. eigenvalues -- 0.32778 0.33091 0.34106 0.37763 0.38018 Alpha virt. eigenvalues -- 0.38455 0.38832 0.41862 0.53028 0.53979 Alpha virt. eigenvalues -- 0.57312 0.57342 0.88003 0.88854 0.89360 Alpha virt. eigenvalues -- 0.93601 0.97947 0.98264 1.06958 1.07129 Alpha virt. eigenvalues -- 1.07492 1.09163 1.12130 1.14701 1.20022 Alpha virt. eigenvalues -- 1.26124 1.28942 1.29576 1.31551 1.33182 Alpha virt. eigenvalues -- 1.34294 1.38378 1.40631 1.41959 1.43384 Alpha virt. eigenvalues -- 1.45985 1.48894 1.61252 1.62729 1.67682 Alpha virt. eigenvalues -- 1.77712 1.95849 2.00059 2.28212 2.30838 Alpha virt. eigenvalues -- 2.75475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304167 0.407697 0.438207 -0.044457 -0.049735 0.438669 2 H 0.407697 0.468378 -0.042238 -0.002369 0.002267 -0.042276 3 C 0.438207 -0.042238 5.373057 0.387626 0.397107 -0.113272 4 H -0.044457 -0.002369 0.387626 0.471808 -0.024074 0.003396 5 H -0.049735 0.002267 0.397107 -0.024074 0.474402 0.000546 6 C 0.438669 -0.042276 -0.113272 0.003396 0.000546 5.373316 7 H -0.044484 -0.002370 0.003396 -0.000062 -0.000041 0.387659 8 H -0.049750 0.002270 0.000544 -0.000041 0.001862 0.397167 9 C -0.052611 0.000008 -0.055774 0.001082 -0.006384 -0.055811 10 H 0.000011 0.000004 0.000216 -0.000016 0.000398 0.000216 11 C -0.055888 0.000215 0.093714 -0.010600 -0.021000 -0.018451 12 H 0.001082 -0.000016 -0.010515 -0.000290 -0.000558 0.000187 13 H -0.006390 0.000396 -0.021058 -0.000566 0.000960 0.000463 14 C -0.055836 0.000209 -0.018441 0.000187 0.000459 0.092907 15 H 0.001083 -0.000016 0.000186 0.000000 -0.000011 -0.010508 16 H -0.006398 0.000397 0.000460 -0.000011 -0.000005 -0.020982 7 8 9 10 11 12 1 C -0.044484 -0.049750 -0.052611 0.000011 -0.055888 0.001082 2 H -0.002370 0.002270 0.000008 0.000004 0.000215 -0.000016 3 C 0.003396 0.000544 -0.055774 0.000216 0.093714 -0.010515 4 H -0.000062 -0.000041 0.001082 -0.000016 -0.010600 -0.000290 5 H -0.000041 0.001862 -0.006384 0.000398 -0.021000 -0.000558 6 C 0.387659 0.397167 -0.055811 0.000216 -0.018451 0.000187 7 H 0.471700 -0.024073 0.001081 -0.000016 0.000187 0.000000 8 H -0.024073 0.474311 -0.006410 0.000399 0.000461 -0.000011 9 C 0.001081 -0.006410 5.303567 0.407659 0.438231 -0.044440 10 H -0.000016 0.000399 0.407659 0.468860 -0.042401 -0.002380 11 C 0.000187 0.000461 0.438231 -0.042401 5.373130 0.387636 12 H 0.000000 -0.000011 -0.044440 -0.002380 0.387636 0.471811 13 H -0.000011 -0.000005 -0.049743 0.002277 0.397038 -0.024108 14 C -0.010563 -0.020987 0.438710 -0.042403 -0.112733 0.003381 15 H -0.000295 -0.000559 -0.044462 -0.002377 0.003380 -0.000062 16 H -0.000565 0.000958 -0.049766 0.002277 0.000551 -0.000042 13 14 15 16 1 C -0.006390 -0.055836 0.001083 -0.006398 2 H 0.000396 0.000209 -0.000016 0.000397 3 C -0.021058 -0.018441 0.000186 0.000460 4 H -0.000566 0.000187 0.000000 -0.000011 5 H 0.000960 0.000459 -0.000011 -0.000005 6 C 0.000463 0.092907 -0.010508 -0.020982 7 H -0.000011 -0.010563 -0.000295 -0.000565 8 H -0.000005 -0.020987 -0.000559 0.000958 9 C -0.049743 0.438710 -0.044462 -0.049766 10 H 0.002277 -0.042403 -0.002377 0.002277 11 C 0.397038 -0.112733 0.003380 0.000551 12 H -0.024108 0.003381 -0.000062 -0.000042 13 H 0.474561 0.000559 -0.000042 0.001855 14 C 0.000559 5.373327 0.387644 0.397112 15 H -0.000042 0.387644 0.471676 -0.024075 16 H 0.001855 0.397112 -0.024075 0.474301 Mulliken atomic charges: 1 1 C -0.225366 2 H 0.207443 3 C -0.433214 4 H 0.218388 5 H 0.223808 6 C -0.433224 7 H 0.218457 8 H 0.223865 9 C -0.224937 10 H 0.207276 11 C -0.433471 12 H 0.218325 13 H 0.223814 14 C -0.433532 15 H 0.218435 16 H 0.223931 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017924 3 C 0.008982 6 C 0.009099 9 C -0.017661 11 C 0.008669 14 C 0.008835 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212743 2 H 0.027672 3 C 0.084461 4 H 0.017905 5 H -0.009756 6 C 0.084337 7 H 0.018119 8 H -0.009661 9 C -0.212193 10 H 0.027405 11 C 0.084047 12 H 0.017937 13 H -0.009840 14 C 0.083750 15 H 0.018207 16 H -0.009646 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185072 2 H 0.000000 3 C 0.092610 4 H 0.000000 5 H 0.000000 6 C 0.092795 7 H 0.000000 8 H 0.000000 9 C -0.184788 10 H 0.000000 11 C 0.092144 12 H 0.000000 13 H 0.000000 14 C 0.092311 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0015 Y= -0.0017 Z= 0.0006 Tot= 0.0023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3720 YY= -35.6442 ZZ= -36.8759 XY= 0.0160 XZ= -2.0253 YZ= 0.0031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4080 YY= 3.3198 ZZ= 2.0881 XY= 0.0160 XZ= -2.0253 YZ= 0.0031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0047 YYY= -0.0146 ZZZ= 0.0010 XYY= -0.0067 XXY= 0.0066 XXZ= 0.0023 XZZ= 0.0116 YZZ= -0.0025 YYZ= -0.0003 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6173 YYYY= -308.1200 ZZZZ= -86.5131 XXXY= 0.1044 XXXZ= -13.2413 YYYX= 0.0276 YYYZ= 0.0147 ZZZX= -2.6584 ZZZY= 0.0076 XXYY= -111.4582 XXZZ= -73.4591 YYZZ= -68.8274 XXYZ= 0.0122 YYXZ= -4.0176 ZZXY= 0.0077 N-N= 2.317667940721D+02 E-N=-1.001874846008D+03 KE= 2.312271026058D+02 Exact polarizability: 64.166 0.016 70.928 -5.807 0.011 49.762 Approx polarizability: 63.875 0.015 69.177 -7.406 0.015 45.877 Calling FoFJK, ICntrl= 100127 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 0.000011473 0.000065587 0.000248191 2 1 -0.000051275 0.000006507 0.000004776 3 6 -0.000142143 0.000234335 -0.000038158 4 1 0.000024899 0.000003596 0.000000704 5 1 0.000004387 -0.000021393 -0.000111340 6 6 0.000116624 -0.000194888 -0.000051784 7 1 0.000041414 -0.000109536 -0.000047992 8 1 -0.000015475 0.000010163 -0.000013987 9 6 0.000089405 0.000042127 -0.000001890 10 1 -0.000025574 -0.000007060 -0.000003687 11 6 -0.000015921 -0.000172297 0.000039263 12 1 0.000096494 -0.000055218 0.000043755 13 1 -0.000016611 0.000004232 -0.000077773 14 6 -0.000163060 0.000252453 0.000225622 15 1 -0.000009244 -0.000004196 0.000016651 16 1 0.000054606 -0.000054411 -0.000232352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252453 RMS 0.000101422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000184041 RMS 0.000041720 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04057 0.00727 0.00744 0.00838 0.00880 Eigenvalues --- 0.01701 0.01780 0.01959 0.02029 0.02281 Eigenvalues --- 0.02621 0.02623 0.02736 0.02782 0.02946 Eigenvalues --- 0.04872 0.06919 0.07880 0.08672 0.09155 Eigenvalues --- 0.10252 0.10260 0.10645 0.10828 0.13313 Eigenvalues --- 0.13393 0.13932 0.16147 0.28892 0.29091 Eigenvalues --- 0.30902 0.31816 0.32101 0.33115 0.33933 Eigenvalues --- 0.36181 0.36782 0.38535 0.38985 0.43486 Eigenvalues --- 0.51530 0.54497 RFO step: Lambda=-4.05668672D-02 EMin=-4.05667689D-02 Mixed 1 eigenvectors in step. Raw Step.Grad= 3.82D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.90D-05. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.02217052 RMS(Int)= 0.00216163 Iteration 2 RMS(Cart)= 0.00135839 RMS(Int)= 0.00137992 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00137991 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 -0.00002 0.00000 0.00000 0.00000 2.03302 R2 2.62552 0.00003 0.00000 0.07551 0.07553 2.70104 R3 2.62481 0.00008 0.00000 -0.07538 -0.07539 2.54942 R4 2.03333 -0.00001 0.00000 0.00848 0.00883 2.04216 R5 2.03030 -0.00009 0.00000 0.00575 0.00620 2.03651 R6 3.81741 -0.00003 0.00000 -0.21201 -0.21200 3.60541 R7 4.64559 -0.00009 0.00000 -0.11950 -0.11958 4.52601 R8 4.51953 0.00002 0.00000 -0.06803 -0.06829 4.45124 R9 4.64210 0.00002 0.00000 -0.11920 -0.11928 4.52282 R10 4.52147 -0.00004 0.00000 -0.06811 -0.06837 4.45310 R11 2.03303 0.00006 0.00000 -0.00845 -0.00813 2.02490 R12 2.03001 -0.00001 0.00000 -0.00573 -0.00541 2.02461 R13 3.81843 0.00001 0.00000 0.21194 0.21147 4.02990 R14 4.64379 -0.00001 0.00000 0.11935 0.11934 4.76313 R15 4.52058 0.00006 0.00000 0.06809 0.06798 4.58856 R16 4.64227 0.00008 0.00000 0.11915 0.11914 4.76141 R17 4.52129 0.00000 0.00000 0.06811 0.06800 4.58929 R18 2.03307 0.00001 0.00000 0.00000 0.00000 2.03307 R19 2.62600 -0.00009 0.00000 0.07559 0.07561 2.70161 R20 2.62536 -0.00006 0.00000 -0.07547 -0.07548 2.54988 R21 2.03349 0.00001 0.00000 0.00852 0.00887 2.04236 R22 2.02987 0.00005 0.00000 0.00574 0.00620 2.03607 R23 2.03327 0.00003 0.00000 -0.00848 -0.00816 2.02512 R24 2.02939 0.00018 0.00000 -0.00571 -0.00539 2.02400 A1 2.06374 -0.00007 0.00000 -0.01277 -0.01279 2.05096 A2 2.06375 -0.00005 0.00000 0.01279 0.01280 2.07654 A3 2.10165 0.00012 0.00000 -0.00002 -0.00007 2.10158 A4 2.07725 0.00001 0.00000 -0.03454 -0.03731 2.03994 A5 2.07455 -0.00003 0.00000 -0.03104 -0.03430 2.04025 A6 1.77771 -0.00005 0.00000 0.03303 0.03288 1.81060 A7 2.22204 -0.00004 0.00000 0.04317 0.04281 2.26484 A8 1.57934 -0.00003 0.00000 0.03213 0.03236 1.61170 A9 1.98629 0.00002 0.00000 -0.01382 -0.01856 1.96773 A10 1.51935 0.00004 0.00000 0.04451 0.04524 1.56459 A11 1.49281 0.00001 0.00000 0.02735 0.02778 1.52059 A12 1.43678 0.00001 0.00000 0.05149 0.05207 1.48885 A13 2.14177 0.00003 0.00000 0.07376 0.07368 2.21545 A14 0.76055 0.00002 0.00000 0.01593 0.01508 0.77563 A15 2.07734 0.00006 0.00000 0.03448 0.03134 2.10868 A16 2.07479 -0.00003 0.00000 0.03097 0.02745 2.10224 A17 1.77767 -0.00008 0.00000 -0.03303 -0.03309 1.74458 A18 2.22228 -0.00007 0.00000 -0.04319 -0.04346 2.17881 A19 1.57894 -0.00005 0.00000 -0.03216 -0.03192 1.54702 A20 1.98648 0.00000 0.00000 0.01380 0.00936 1.99584 A21 1.51862 0.00002 0.00000 -0.04450 -0.04345 1.47517 A22 1.49303 -0.00003 0.00000 -0.02735 -0.02676 1.46627 A23 1.43635 -0.00001 0.00000 -0.05142 -0.05069 1.38567 A24 2.14105 0.00003 0.00000 -0.07371 -0.07354 2.06751 A25 0.76067 0.00003 0.00000 -0.01593 -0.01668 0.74400 A26 2.06253 0.00002 0.00000 -0.01280 -0.01281 2.04971 A27 2.06277 0.00000 0.00000 0.01280 0.01280 2.07558 A28 2.10333 -0.00001 0.00000 0.00001 -0.00004 2.10329 A29 1.77781 0.00004 0.00000 0.03312 0.03297 1.81078 A30 0.76082 -0.00001 0.00000 0.01592 0.01507 0.77589 A31 2.22263 0.00003 0.00000 0.04326 0.04290 2.26553 A32 1.52100 -0.00002 0.00000 0.04438 0.04511 1.56611 A33 1.43556 0.00000 0.00000 0.05149 0.05207 1.48763 A34 1.57969 0.00004 0.00000 0.03227 0.03250 1.61219 A35 1.49482 -0.00003 0.00000 0.02724 0.02768 1.52250 A36 2.14060 -0.00001 0.00000 0.07375 0.07367 2.21428 A37 2.07696 -0.00002 0.00000 -0.03457 -0.03734 2.03962 A38 2.07437 0.00001 0.00000 -0.03109 -0.03435 2.04002 A39 1.98611 0.00000 0.00000 -0.01388 -0.01862 1.96749 A40 1.77712 0.00005 0.00000 -0.03315 -0.03320 1.74392 A41 0.76076 0.00000 0.00000 -0.01591 -0.01666 0.74410 A42 2.22191 0.00005 0.00000 -0.04330 -0.04357 2.17833 A43 1.51931 -0.00002 0.00000 -0.04440 -0.04335 1.47596 A44 1.43622 -0.00005 0.00000 -0.05146 -0.05073 1.38548 A45 1.57862 0.00005 0.00000 -0.03229 -0.03205 1.54657 A46 1.49362 -0.00002 0.00000 -0.02724 -0.02665 1.46697 A47 2.14089 -0.00004 0.00000 -0.07374 -0.07357 2.06733 A48 2.07730 0.00000 0.00000 0.03449 0.03135 2.10865 A49 2.07450 0.00004 0.00000 0.03097 0.02745 2.10195 A50 1.98679 -0.00004 0.00000 0.01381 0.00937 1.99616 D1 -0.31515 -0.00001 0.00000 -0.07753 -0.07572 -0.39087 D2 -2.87011 -0.00002 0.00000 0.07235 0.07070 -2.79941 D3 1.59234 0.00000 0.00000 -0.02036 -0.02096 1.57138 D4 1.61199 0.00002 0.00000 -0.00675 -0.00656 1.60542 D5 1.17119 -0.00002 0.00000 -0.02704 -0.02683 1.14436 D6 -3.10354 0.00002 0.00000 -0.08007 -0.07807 3.10158 D7 0.62469 0.00001 0.00000 0.06981 0.06835 0.69304 D8 -1.19605 0.00003 0.00000 -0.02290 -0.02331 -1.21936 D9 -1.17640 0.00006 0.00000 -0.00929 -0.00891 -1.18531 D10 -1.61720 0.00001 0.00000 -0.02959 -0.02918 -1.64638 D11 0.31525 -0.00001 0.00000 -0.07761 -0.07902 0.23623 D12 2.87124 0.00005 0.00000 0.07229 0.07352 2.94476 D13 -1.59181 -0.00001 0.00000 -0.02041 -0.01984 -1.61165 D14 -1.61107 -0.00004 0.00000 -0.00679 -0.00701 -1.61808 D15 -1.17112 0.00004 0.00000 -0.02709 -0.02731 -1.19843 D16 3.10363 -0.00005 0.00000 -0.08013 -0.08173 3.02190 D17 -0.62356 0.00001 0.00000 0.06977 0.07081 -0.55276 D18 1.19657 -0.00005 0.00000 -0.02293 -0.02256 1.17402 D19 1.17731 -0.00008 0.00000 -0.00932 -0.00973 1.16758 D20 1.61727 0.00001 0.00000 -0.02962 -0.03003 1.58724 D21 0.95965 -0.00003 0.00000 -0.01281 -0.01165 0.94799 D22 -0.96085 0.00007 0.00000 -0.01281 -0.01392 -0.97477 D23 1.59247 -0.00001 0.00000 -0.02042 -0.02102 1.57145 D24 1.61241 0.00000 0.00000 -0.00673 -0.00654 1.60587 D25 1.17137 0.00001 0.00000 -0.02710 -0.02689 1.14448 D26 -0.31748 0.00002 0.00000 -0.07745 -0.07564 -0.39312 D27 -2.87119 0.00003 0.00000 0.07233 0.07068 -2.80051 D28 -1.19411 -0.00004 0.00000 -0.02297 -0.02338 -1.21749 D29 -1.17417 -0.00002 0.00000 -0.00928 -0.00890 -1.18307 D30 -1.61521 -0.00002 0.00000 -0.02965 -0.02925 -1.64446 D31 -3.10406 0.00000 0.00000 -0.08000 -0.07800 3.10113 D32 0.62542 0.00001 0.00000 0.06978 0.06831 0.69373 D33 -1.59223 0.00000 0.00000 -0.02035 -0.01978 -1.61201 D34 -1.61154 -0.00001 0.00000 -0.00673 -0.00694 -1.61848 D35 -1.17139 0.00000 0.00000 -0.02704 -0.02725 -1.19864 D36 0.31547 0.00001 0.00000 -0.07750 -0.07890 0.23657 D37 2.87152 0.00000 0.00000 0.07244 0.07367 2.94518 D38 1.19430 0.00003 0.00000 -0.02288 -0.02251 1.17179 D39 1.17499 0.00002 0.00000 -0.00926 -0.00967 1.16532 D40 1.61514 0.00003 0.00000 -0.02957 -0.02998 1.58517 D41 3.10200 0.00004 0.00000 -0.08003 -0.08163 3.02037 D42 -0.62514 0.00002 0.00000 0.06990 0.07094 -0.55420 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.104982 0.001800 NO RMS Displacement 0.022491 0.001200 NO Predicted change in Energy=-7.322273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413463 -0.024481 -0.277555 2 1 0 1.804988 -0.018511 -1.279590 3 6 0 0.923910 1.211546 0.247386 4 1 0 1.297624 2.117765 -0.207521 5 1 0 0.840533 1.287122 1.319169 6 6 0 1.029874 -1.197539 0.267293 7 1 0 1.303936 -2.129018 -0.185937 8 1 0 0.808062 -1.263570 1.313374 9 6 0 -1.413771 -0.019286 0.276554 10 1 0 -1.805156 -0.011638 1.278661 11 6 0 -0.918855 1.215598 -0.246855 12 1 0 -1.290693 2.122749 0.207978 13 1 0 -0.834119 1.291564 -1.318270 14 6 0 -1.034645 -1.194677 -0.266984 15 1 0 -1.312604 -2.124639 0.187257 16 1 0 -0.812842 -1.262405 -1.312631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075826 0.000000 3 C 1.429331 2.149650 0.000000 4 H 2.146519 2.443446 1.080664 0.000000 5 H 2.144313 3.064049 1.077674 1.797131 0.000000 6 C 1.349097 2.093742 2.411496 3.359818 2.704779 7 H 2.109376 2.429273 3.389920 4.246843 3.761662 8 H 2.105446 3.044256 2.697396 3.739815 2.550905 9 C 2.881027 3.575192 2.642073 3.486112 2.806356 10 H 3.575120 4.424685 3.163465 4.046027 2.947556 11 C 2.641675 3.163683 1.907898 2.393373 2.356479 12 H 3.486947 4.047357 2.395060 2.621459 2.544630 13 H 2.804762 2.946639 2.355494 2.541791 3.124190 14 C 2.713430 3.236086 3.144904 4.051578 3.491632 15 H 3.472485 4.038167 4.016932 4.996712 4.190147 16 H 2.749595 2.898516 3.401528 4.135322 4.019963 6 7 8 9 10 6 C 0.000000 7 H 1.071532 0.000000 8 H 1.071376 1.800785 0.000000 9 C 2.712889 3.471426 2.749505 0.000000 10 H 3.235216 4.036682 2.897835 1.075852 0.000000 11 C 3.144061 4.016338 3.400416 1.429628 2.149147 12 H 4.051279 4.996478 4.134468 2.146664 2.442671 13 H 3.490575 4.189730 4.018833 2.144245 3.063543 14 C 2.132534 2.519628 2.428548 1.349338 2.093391 15 H 2.520540 2.643024 2.550844 2.109673 2.428691 16 H 2.428162 2.549747 3.085974 2.105225 3.043665 11 12 13 14 15 11 C 0.000000 12 H 1.080768 0.000000 13 H 1.077442 1.796876 0.000000 14 C 2.413138 3.361022 2.706807 0.000000 15 H 3.391264 4.247495 3.763774 1.071646 0.000000 16 H 2.699558 3.741639 2.554063 1.071056 1.800798 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 1.413246 -0.025561 -0.278559 2 1 0 1.804089 -0.020181 -1.280864 3 6 0 0.925820 1.211180 0.246679 4 1 0 1.300515 2.116851 -0.208514 5 1 0 0.843289 1.286908 1.318516 6 6 0 1.028356 -1.198052 0.266589 7 1 0 1.300775 -2.129936 -0.186800 8 1 0 0.807170 -1.263734 1.312825 9 6 0 -1.413596 -0.016309 0.277494 10 1 0 -1.804280 -0.008072 1.279869 11 6 0 -0.917277 1.217850 -0.246294 12 1 0 -1.287505 2.125546 0.208765 13 1 0 -0.833170 1.293661 -1.317770 14 6 0 -1.036524 -1.192257 -0.266268 15 1 0 -1.315498 -2.121807 0.188194 16 1 0 -0.815537 -1.260334 -1.312065 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5995530 4.0271017 2.4713173 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8987520109 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.625813655 A.U. after 12 cycles Convg = 0.5606D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D+01 3.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-01 2.11D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.28D-03 1.79D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-05 1.57D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-09 8.65D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.47D-12 4.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 2.36D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 60.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000269241 0.002110762 -0.003274109 2 1 0.000275335 0.000110643 0.000048546 3 6 -0.026406389 0.004594119 -0.006423151 4 1 -0.000073295 -0.001645609 0.002007569 5 1 0.001766883 0.000053359 -0.000444547 6 6 0.025981131 -0.003322565 0.008776473 7 1 0.000652700 -0.002141665 -0.001921402 8 1 -0.002928720 0.000269823 0.000166757 9 6 -0.000163323 0.002070755 0.003516192 10 1 -0.000344147 0.000101838 -0.000044385 11 6 0.026241883 0.004076358 0.006433080 12 1 0.000205008 -0.001712494 -0.001966137 13 1 -0.001786331 0.000084114 0.000249273 14 6 -0.026033547 -0.002804585 -0.008610414 15 1 -0.000642668 -0.002039070 0.001891511 16 1 0.002986241 0.000194215 -0.000405257 ------------------------------------------------------------------- Cartesian Forces: Max 0.026406389 RMS 0.008057215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007399956 RMS 0.002024834 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 -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 1.301 exceeds DXMaxT= 0.300 scaled by 0.461 Quintic linear search produced a step of -1.17755. Iteration 1 RMS(Cart)= 0.02542150 RMS(Int)= 0.00400893 Iteration 2 RMS(Cart)= 0.00236262 RMS(Int)= 0.00028772 Iteration 3 RMS(Cart)= 0.00000631 RMS(Int)= 0.00028766 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00006 0.00000 0.00000 0.00000 2.03302 R2 2.70104 0.00391 -0.08894 0.00000 -0.08894 2.61210 R3 2.54942 0.00464 0.08877 0.00000 0.08878 2.63820 R4 2.04216 0.00022 -0.01039 0.00000 -0.01032 2.03184 R5 2.03651 0.00064 -0.00731 0.00000 -0.00722 2.02929 R6 3.60541 -0.00740 0.24964 0.00000 0.24958 3.85499 R7 4.52601 -0.00416 0.14081 0.00000 0.14080 4.66681 R8 4.45124 -0.00285 0.08041 0.00000 0.08037 4.53161 R9 4.52282 -0.00404 0.14046 0.00000 0.14045 4.66327 R10 4.45310 -0.00292 0.08051 0.00000 0.08047 4.53357 R11 2.02490 0.00046 0.00957 0.00000 0.00964 2.03454 R12 2.02461 0.00015 0.00637 0.00000 0.00645 2.03105 R13 4.02990 0.00687 -0.24902 0.00000 -0.24906 3.78085 R14 4.76313 0.00442 -0.14053 0.00000 -0.14053 4.62260 R15 4.58856 0.00243 -0.08005 0.00000 -0.08009 4.50847 R16 4.76141 0.00450 -0.14029 0.00000 -0.14030 4.62111 R17 4.58929 0.00238 -0.08007 0.00000 -0.08011 4.50918 R18 2.03307 0.00008 0.00000 0.00000 0.00000 2.03307 R19 2.70161 0.00380 -0.08903 0.00000 -0.08903 2.61257 R20 2.54988 0.00450 0.08888 0.00000 0.08889 2.63877 R21 2.04236 0.00023 -0.01044 0.00000 -0.01037 2.03199 R22 2.03607 0.00078 -0.00730 0.00000 -0.00722 2.02886 R23 2.02512 0.00043 0.00960 0.00000 0.00967 2.03479 R24 2.02400 0.00035 0.00634 0.00000 0.00642 2.03042 A1 2.05096 -0.00061 0.01506 0.00000 0.01506 2.06601 A2 2.07654 0.00023 -0.01507 0.00000 -0.01507 2.06147 A3 2.10158 0.00044 0.00008 0.00000 0.00007 2.10165 A4 2.03994 -0.00134 0.04393 0.00000 0.04331 2.08325 A5 2.04025 -0.00139 0.04039 0.00000 0.03968 2.07993 A6 1.81060 0.00127 -0.03872 0.00000 -0.03874 1.77186 A7 2.26484 0.00159 -0.05041 0.00000 -0.05048 2.21437 A8 1.61170 0.00097 -0.03811 0.00000 -0.03805 1.57365 A9 1.96773 -0.00064 0.02185 0.00000 0.02089 1.98863 A10 1.56459 0.00150 -0.05327 0.00000 -0.05307 1.51153 A11 1.52059 0.00119 -0.03272 0.00000 -0.03260 1.48800 A12 1.48885 0.00166 -0.06132 0.00000 -0.06116 1.42769 A13 2.21545 0.00238 -0.08677 0.00000 -0.08674 2.12871 A14 0.77563 0.00067 -0.01776 0.00000 -0.01793 0.75770 A15 2.10868 0.00126 -0.03690 0.00000 -0.03752 2.07116 A16 2.10224 0.00048 -0.03232 0.00000 -0.03303 2.06921 A17 1.74458 -0.00160 0.03896 0.00000 0.03894 1.78352 A18 2.17881 -0.00186 0.05118 0.00000 0.05112 2.22993 A19 1.54702 -0.00130 0.03758 0.00000 0.03763 1.58465 A20 1.99584 0.00028 -0.01102 0.00000 -0.01197 1.98387 A21 1.47517 -0.00114 0.05116 0.00000 0.05133 1.52651 A22 1.46627 -0.00093 0.03152 0.00000 0.03161 1.49788 A23 1.38567 -0.00180 0.05969 0.00000 0.05981 1.44548 A24 2.06751 -0.00230 0.08659 0.00000 0.08660 2.15411 A25 0.74400 -0.00038 0.01964 0.00000 0.01948 0.76347 A26 2.04971 -0.00052 0.01509 0.00000 0.01509 2.06480 A27 2.07558 0.00029 -0.01507 0.00000 -0.01507 2.06050 A28 2.10329 0.00031 0.00005 0.00000 0.00004 2.10332 A29 1.81078 0.00136 -0.03883 0.00000 -0.03885 1.77194 A30 0.77589 0.00064 -0.01774 0.00000 -0.01791 0.75798 A31 2.26553 0.00166 -0.05052 0.00000 -0.05058 2.21494 A32 1.56611 0.00144 -0.05311 0.00000 -0.05291 1.51320 A33 1.48763 0.00164 -0.06132 0.00000 -0.06116 1.42647 A34 1.61219 0.00104 -0.03827 0.00000 -0.03821 1.57397 A35 1.52250 0.00115 -0.03259 0.00000 -0.03247 1.49003 A36 2.21428 0.00234 -0.08676 0.00000 -0.08673 2.12755 A37 2.03962 -0.00136 0.04397 0.00000 0.04335 2.08297 A38 2.04002 -0.00136 0.04045 0.00000 0.03974 2.07976 A39 1.96749 -0.00066 0.02193 0.00000 0.02097 1.98845 A40 1.74392 -0.00149 0.03910 0.00000 0.03908 1.78299 A41 0.74410 -0.00041 0.01962 0.00000 0.01946 0.76355 A42 2.17833 -0.00174 0.05131 0.00000 0.05124 2.22958 A43 1.47596 -0.00117 0.05105 0.00000 0.05122 1.52718 A44 1.38548 -0.00184 0.05974 0.00000 0.05986 1.44534 A45 1.54657 -0.00121 0.03774 0.00000 0.03778 1.58435 A46 1.46697 -0.00092 0.03138 0.00000 0.03148 1.49844 A47 2.06733 -0.00236 0.08663 0.00000 0.08663 2.15396 A48 2.10865 0.00120 -0.03692 0.00000 -0.03754 2.07112 A49 2.10195 0.00056 -0.03232 0.00000 -0.03303 2.06892 A50 1.99616 0.00024 -0.01104 0.00000 -0.01199 1.98418 D1 -0.39087 -0.00246 0.08916 0.00000 0.08950 -0.30137 D2 -2.79941 0.00226 -0.08326 0.00000 -0.08356 -2.88296 D3 1.57138 -0.00038 0.02468 0.00000 0.02455 1.59593 D4 1.60542 -0.00009 0.00773 0.00000 0.00777 1.61320 D5 1.14436 -0.00067 0.03159 0.00000 0.03164 1.17600 D6 3.10158 -0.00270 0.09193 0.00000 0.09231 -3.08929 D7 0.69304 0.00202 -0.08048 0.00000 -0.08074 0.61229 D8 -1.21936 -0.00061 0.02745 0.00000 0.02736 -1.19200 D9 -1.18531 -0.00033 0.01050 0.00000 0.01059 -1.17473 D10 -1.64638 -0.00091 0.03436 0.00000 0.03445 -1.61193 D11 0.23623 -0.00270 0.09304 0.00000 0.09271 0.32895 D12 2.94476 0.00281 -0.08658 0.00000 -0.08628 2.85848 D13 -1.61165 -0.00065 0.02337 0.00000 0.02348 -1.58817 D14 -1.61808 -0.00063 0.00825 0.00000 0.00822 -1.60987 D15 -1.19843 -0.00070 0.03216 0.00000 0.03212 -1.16631 D16 3.02190 -0.00263 0.09624 0.00000 0.09587 3.11777 D17 -0.55276 0.00288 -0.08338 0.00000 -0.08312 -0.63588 D18 1.17402 -0.00058 0.02656 0.00000 0.02664 1.20065 D19 1.16758 -0.00056 0.01145 0.00000 0.01138 1.17896 D20 1.58724 -0.00062 0.03536 0.00000 0.03527 1.62252 D21 0.94799 -0.00008 0.01372 0.00000 0.01396 0.96196 D22 -0.97477 0.00046 0.01639 0.00000 0.01616 -0.95862 D23 1.57145 -0.00039 0.02475 0.00000 0.02462 1.59607 D24 1.60587 -0.00011 0.00770 0.00000 0.00775 1.61362 D25 1.14448 -0.00064 0.03166 0.00000 0.03171 1.17619 D26 -0.39312 -0.00242 0.08907 0.00000 0.08941 -0.30371 D27 -2.80051 0.00231 -0.08323 0.00000 -0.08353 -2.88404 D28 -1.21749 -0.00068 0.02753 0.00000 0.02744 -1.19005 D29 -1.18307 -0.00041 0.01048 0.00000 0.01057 -1.17250 D30 -1.64446 -0.00094 0.03444 0.00000 0.03453 -1.60993 D31 3.10113 -0.00272 0.09185 0.00000 0.09223 -3.08983 D32 0.69373 0.00201 -0.08044 0.00000 -0.08070 0.61303 D33 -1.61201 -0.00064 0.02329 0.00000 0.02341 -1.58861 D34 -1.61848 -0.00060 0.00817 0.00000 0.00814 -1.61034 D35 -1.19864 -0.00074 0.03209 0.00000 0.03205 -1.16659 D36 0.23657 -0.00268 0.09291 0.00000 0.09258 0.32915 D37 2.94518 0.00276 -0.08675 0.00000 -0.08645 2.85874 D38 1.17179 -0.00050 0.02650 0.00000 0.02658 1.19837 D39 1.16532 -0.00046 0.01139 0.00000 0.01131 1.17663 D40 1.58517 -0.00060 0.03530 0.00000 0.03522 1.62039 D41 3.02037 -0.00254 0.09612 0.00000 0.09575 3.11612 D42 -0.55420 0.00290 -0.08353 0.00000 -0.08327 -0.63747 Item Value Threshold Converged? Maximum Force 0.007400 0.000450 NO RMS Force 0.002025 0.000300 NO Maximum Displacement 0.123569 0.001800 NO RMS Displacement 0.026469 0.001200 NO Predicted change in Energy=-9.387681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412465 0.000986 -0.278449 2 1 0 1.804424 -0.001302 -1.280332 3 6 0 0.989197 1.202277 0.258580 4 1 0 1.305901 2.123722 -0.196064 5 1 0 0.823853 1.273008 1.317267 6 6 0 0.964861 -1.208746 0.255617 7 1 0 1.294888 -2.127425 -0.198532 8 1 0 0.822487 -1.279731 1.318564 9 6 0 -1.412691 0.006316 0.277419 10 1 0 -1.804625 0.005693 1.279340 11 6 0 -0.984245 1.206715 -0.258133 12 1 0 -1.299112 2.128864 0.196546 13 1 0 -0.817566 1.277609 -1.316368 14 6 0 -0.969551 -1.206015 -0.255257 15 1 0 -1.303365 -2.122971 0.199910 16 1 0 -0.827214 -1.278418 -1.317777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075828 0.000000 3 C 1.382266 2.116943 0.000000 4 H 2.127005 2.437188 1.075204 0.000000 5 H 2.123868 3.054980 1.073852 1.801737 0.000000 6 C 1.396076 2.126481 2.411148 3.380187 2.702978 7 H 2.133153 2.439327 3.374806 4.251162 3.752661 8 H 2.130437 3.058241 2.704020 3.756498 2.552740 9 C 2.879327 3.574419 2.683234 3.478266 2.772710 10 H 3.574408 4.424612 3.206119 4.042058 2.918291 11 C 2.682986 3.206379 2.039972 2.467696 2.399063 12 H 3.479387 4.043601 2.469568 2.634438 2.548625 13 H 2.771295 2.917488 2.398026 2.545604 3.103274 14 C 2.670466 3.193281 3.146521 4.033402 3.440158 15 H 3.480769 4.043630 4.039376 4.999947 4.160075 16 H 2.780870 2.925396 3.455156 4.169289 4.022345 6 7 8 9 10 6 C 0.000000 7 H 1.076633 0.000000 8 H 1.074786 1.800924 0.000000 9 C 2.670132 3.479995 2.780992 0.000000 10 H 3.192636 4.042434 2.924990 1.075852 0.000000 11 C 3.146015 4.039120 3.454370 1.382513 2.116436 12 H 4.033449 5.000092 4.168768 2.127123 2.436358 13 H 3.439498 4.160081 4.021520 2.123798 3.054465 14 C 2.000738 2.445384 2.386157 1.396374 2.126163 15 H 2.446173 2.628630 2.545916 2.133500 2.438779 16 H 2.385782 2.544963 3.109953 2.130253 3.057661 11 12 13 14 15 11 C 0.000000 12 H 1.075283 0.000000 13 H 1.073624 1.801509 0.000000 14 C 2.412776 3.381442 2.705077 0.000000 15 H 3.376160 4.251839 3.754869 1.076763 0.000000 16 H 2.706177 3.758382 2.556045 1.074454 1.800934 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 1.412467 0.001228 -0.278476 2 1 0 1.804426 -0.000943 -1.280358 3 6 0 0.988840 1.202393 0.258554 4 1 0 1.305269 2.123932 -0.196091 5 1 0 0.823476 1.273074 1.317241 6 6 0 0.965225 -1.208638 0.255590 7 1 0 1.295526 -2.127218 -0.198558 8 1 0 0.822871 -1.279665 1.318537 9 6 0 -1.412690 0.005715 0.277393 10 1 0 -1.804624 0.004975 1.279313 11 6 0 -0.984603 1.206242 -0.258160 12 1 0 -1.299745 2.128297 0.196520 13 1 0 -0.817944 1.277185 -1.316395 14 6 0 -0.969189 -1.206483 -0.255283 15 1 0 -1.302729 -2.123540 0.199883 16 1 0 -0.826830 -1.278844 -1.317803 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918591 4.0333291 2.4720255 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7712977530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619543455 A.U. after 12 cycles Convg = 0.6270D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D+01 3.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-01 2.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.69D-03 2.20D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-07 9.52D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-09 6.35D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 2.08D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000022103 0.000704061 0.000141625 2 1 -0.000041141 -0.000000969 0.000005950 3 6 0.005458251 -0.000273989 0.001280032 4 1 0.000024291 0.000339772 -0.000375690 5 1 -0.000541438 -0.000057097 -0.000099530 6 6 -0.005503316 -0.000916321 -0.001305904 7 1 0.000062779 0.000214131 0.000332986 8 1 0.000492052 -0.000021894 -0.000029926 9 6 0.000082525 0.000684156 0.000104774 10 1 -0.000037529 -0.000015164 -0.000005610 11 6 -0.005614426 -0.000655695 -0.001281097 12 1 0.000095233 0.000282286 0.000420590 13 1 0.000530801 -0.000033271 -0.000088026 14 6 0.005452766 -0.000485799 0.001482022 15 1 -0.000026637 0.000320409 -0.000364575 16 1 -0.000456315 -0.000084616 -0.000217621 ------------------------------------------------------------------- Cartesian Forces: Max 0.005614426 RMS 0.001665358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001518084 RMS 0.000394723 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 Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03971 0.00721 0.00742 0.00841 0.00885 Eigenvalues --- 0.01700 0.01781 0.01957 0.02025 0.02281 Eigenvalues --- 0.02595 0.02649 0.02695 0.02823 0.02964 Eigenvalues --- 0.04874 0.06919 0.07885 0.08675 0.09158 Eigenvalues --- 0.10248 0.10264 0.10653 0.10830 0.13313 Eigenvalues --- 0.13393 0.13934 0.16142 0.28708 0.29274 Eigenvalues --- 0.30876 0.31780 0.32162 0.33085 0.33958 Eigenvalues --- 0.36180 0.36788 0.38524 0.38986 0.43288 Eigenvalues --- 0.51810 0.54660 RFO step: Lambda=-4.01530246D-02 EMin=-3.97091279D-02 Mixed 1 eigenvectors in step. Raw Step.Grad= 2.53D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.20D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.02213952 RMS(Int)= 0.00215725 Iteration 2 RMS(Cart)= 0.00132550 RMS(Int)= 0.00137367 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00137366 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 -0.00002 0.00000 0.00000 0.00000 2.03302 R2 2.61210 -0.00035 0.00000 -0.07217 -0.07218 2.53992 R3 2.63820 0.00072 0.00000 0.07731 0.07732 2.71552 R4 2.03184 -0.00005 0.00000 -0.00798 -0.00769 2.02415 R5 2.02929 -0.00011 0.00000 -0.00524 -0.00492 2.02436 R6 3.85499 0.00148 0.00000 0.21088 0.21044 4.06542 R7 4.66681 0.00077 0.00000 0.12075 0.12077 4.78758 R8 4.53161 0.00050 0.00000 0.06654 0.06645 4.59806 R9 4.66327 0.00088 0.00000 0.12045 0.12047 4.78374 R10 4.53357 0.00045 0.00000 0.06663 0.06653 4.60010 R11 2.03454 0.00013 0.00000 0.00876 0.00913 2.04368 R12 2.03105 0.00005 0.00000 0.00619 0.00667 2.03772 R13 3.78085 -0.00152 0.00000 -0.21332 -0.21331 3.56753 R14 4.62260 -0.00086 0.00000 -0.11906 -0.11916 4.50343 R15 4.50847 -0.00044 0.00000 -0.07037 -0.07064 4.43783 R16 4.62111 -0.00077 0.00000 -0.11886 -0.11897 4.50213 R17 4.50918 -0.00050 0.00000 -0.07038 -0.07066 4.43853 R18 2.03307 0.00001 0.00000 0.00000 0.00000 2.03306 R19 2.61257 -0.00047 0.00000 -0.07225 -0.07225 2.54032 R20 2.63877 0.00058 0.00000 0.07741 0.07742 2.71619 R21 2.03199 -0.00004 0.00000 -0.00802 -0.00773 2.02426 R22 2.02886 0.00003 0.00000 -0.00523 -0.00492 2.02393 R23 2.03479 0.00010 0.00000 0.00879 0.00916 2.04394 R24 2.03042 0.00024 0.00000 0.00617 0.00665 2.03707 A1 2.06601 0.00002 0.00000 0.01270 0.01270 2.07871 A2 2.06147 -0.00015 0.00000 -0.01268 -0.01268 2.04879 A3 2.10165 0.00013 0.00000 0.00025 0.00020 2.10186 A4 2.08325 0.00026 0.00000 0.03307 0.02995 2.11319 A5 2.07993 0.00018 0.00000 0.02914 0.02559 2.10552 A6 1.77186 -0.00030 0.00000 -0.03328 -0.03332 1.73853 A7 2.21437 -0.00036 0.00000 -0.04365 -0.04387 2.17050 A8 1.57365 -0.00027 0.00000 -0.03257 -0.03230 1.54135 A9 1.98863 0.00011 0.00000 0.01301 0.00869 1.99732 A10 1.51153 -0.00028 0.00000 -0.04281 -0.04180 1.46973 A11 1.48800 -0.00019 0.00000 -0.02605 -0.02551 1.46249 A12 1.42769 -0.00036 0.00000 -0.05140 -0.05073 1.37696 A13 2.12871 -0.00050 0.00000 -0.07378 -0.07364 2.05507 A14 0.75770 -0.00009 0.00000 -0.01586 -0.01660 0.74110 A15 2.07116 -0.00019 0.00000 -0.03571 -0.03845 2.03272 A16 2.06921 -0.00027 0.00000 -0.03269 -0.03588 2.03333 A17 1.78352 0.00016 0.00000 0.03299 0.03282 1.81634 A18 2.22993 0.00024 0.00000 0.04301 0.04261 2.27254 A19 1.58465 0.00018 0.00000 0.03177 0.03197 1.61662 A20 1.98387 -0.00010 0.00000 -0.01479 -0.01960 1.96427 A21 1.52651 0.00034 0.00000 0.04555 0.04627 1.57278 A22 1.49788 0.00018 0.00000 0.02842 0.02888 1.52676 A23 1.44548 0.00036 0.00000 0.05134 0.05194 1.49742 A24 2.15411 0.00056 0.00000 0.07348 0.07342 2.22753 A25 0.76347 0.00015 0.00000 0.01606 0.01521 0.77868 A26 2.06480 0.00011 0.00000 0.01273 0.01273 2.07753 A27 2.06050 -0.00010 0.00000 -0.01268 -0.01269 2.04781 A28 2.10332 0.00000 0.00000 0.00023 0.00019 2.10351 A29 1.77194 -0.00020 0.00000 -0.03337 -0.03341 1.73853 A30 0.75798 -0.00012 0.00000 -0.01584 -0.01658 0.74140 A31 2.21494 -0.00028 0.00000 -0.04374 -0.04396 2.17099 A32 1.51320 -0.00033 0.00000 -0.04267 -0.04166 1.47154 A33 1.42647 -0.00037 0.00000 -0.05141 -0.05074 1.37573 A34 1.57397 -0.00019 0.00000 -0.03271 -0.03244 1.54154 A35 1.49003 -0.00022 0.00000 -0.02594 -0.02539 1.46464 A36 2.12755 -0.00053 0.00000 -0.07378 -0.07363 2.05391 A37 2.08297 0.00023 0.00000 0.03311 0.02999 2.11296 A38 2.07976 0.00021 0.00000 0.02919 0.02565 2.10540 A39 1.98845 0.00009 0.00000 0.01308 0.00876 1.99721 A40 1.78299 0.00028 0.00000 0.03310 0.03294 1.81593 A41 0.76355 0.00012 0.00000 0.01604 0.01519 0.77874 A42 2.22958 0.00036 0.00000 0.04312 0.04271 2.27229 A43 1.52718 0.00030 0.00000 0.04545 0.04617 1.57335 A44 1.44534 0.00032 0.00000 0.05138 0.05198 1.49732 A45 1.58435 0.00028 0.00000 0.03189 0.03210 1.61644 A46 1.49844 0.00018 0.00000 0.02831 0.02877 1.52721 A47 2.15396 0.00049 0.00000 0.07351 0.07345 2.22741 A48 2.07112 -0.00025 0.00000 -0.03573 -0.03846 2.03266 A49 2.06892 -0.00020 0.00000 -0.03269 -0.03589 2.03303 A50 1.98418 -0.00014 0.00000 -0.01480 -0.01962 1.96456 D1 -0.30137 0.00055 0.00000 0.07781 0.07914 -0.22223 D2 -2.88296 -0.00055 0.00000 -0.07285 -0.07398 -2.95694 D3 1.59593 0.00014 0.00000 0.02102 0.02045 1.61638 D4 1.61320 0.00008 0.00000 0.00792 0.00811 1.62130 D5 1.17600 0.00017 0.00000 0.02785 0.02804 1.20404 D6 -3.08929 0.00059 0.00000 0.07944 0.08095 -3.00834 D7 0.61229 -0.00050 0.00000 -0.07122 -0.07217 0.54013 D8 -1.19200 0.00019 0.00000 0.02265 0.02226 -1.16974 D9 -1.17473 0.00013 0.00000 0.00954 0.00992 -1.16481 D10 -1.61193 0.00021 0.00000 0.02948 0.02985 -1.58207 D11 0.32895 0.00054 0.00000 0.07711 0.07524 0.40419 D12 2.85848 -0.00046 0.00000 -0.07156 -0.06984 2.78864 D13 -1.58817 0.00013 0.00000 0.01976 0.02035 -1.56782 D14 -1.60987 0.00000 0.00000 0.00593 0.00573 -1.60414 D15 -1.16631 0.00023 0.00000 0.02634 0.02611 -1.14020 D16 3.11777 0.00053 0.00000 0.08051 0.07845 -3.08696 D17 -0.63588 -0.00047 0.00000 -0.06817 -0.06664 -0.70251 D18 1.20065 0.00012 0.00000 0.02316 0.02356 1.22421 D19 1.17896 -0.00001 0.00000 0.00932 0.00893 1.18789 D20 1.62252 0.00022 0.00000 0.02974 0.02932 1.65183 D21 0.96196 0.00005 0.00000 0.01284 0.01395 0.97591 D22 -0.95862 0.00016 0.00000 0.01242 0.01127 -0.94734 D23 1.59607 0.00014 0.00000 0.02108 0.02051 1.61658 D24 1.61362 0.00006 0.00000 0.00790 0.00810 1.62172 D25 1.17619 0.00020 0.00000 0.02791 0.02810 1.20430 D26 -0.30371 0.00058 0.00000 0.07774 0.07907 -0.22464 D27 -2.88404 -0.00050 0.00000 -0.07283 -0.07396 -2.95799 D28 -1.19005 0.00013 0.00000 0.02272 0.02233 -1.16772 D29 -1.17250 0.00005 0.00000 0.00954 0.00991 -1.16259 D30 -1.60993 0.00019 0.00000 0.02954 0.02992 -1.58001 D31 -3.08983 0.00056 0.00000 0.07937 0.08088 -3.00894 D32 0.61303 -0.00051 0.00000 -0.07119 -0.07214 0.54089 D33 -1.58861 0.00014 0.00000 0.01970 0.02028 -1.56832 D34 -1.61034 0.00003 0.00000 0.00586 0.00565 -1.60469 D35 -1.16659 0.00019 0.00000 0.02628 0.02605 -1.14054 D36 0.32915 0.00056 0.00000 0.07699 0.07512 0.40427 D37 2.85874 -0.00052 0.00000 -0.07171 -0.06999 2.78875 D38 1.19837 0.00020 0.00000 0.02311 0.02351 1.22187 D39 1.17663 0.00008 0.00000 0.00927 0.00888 1.18551 D40 1.62039 0.00024 0.00000 0.02969 0.02927 1.64966 D41 3.11612 0.00061 0.00000 0.08040 0.07834 -3.08872 D42 -0.63747 -0.00046 0.00000 -0.06830 -0.06677 -0.70424 Item Value Threshold Converged? Maximum Force 0.001518 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.105528 0.001800 NO RMS Displacement 0.022455 0.001200 NO Predicted change in Energy=-3.390087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413860 0.022289 -0.278059 2 1 0 1.805634 0.012978 -1.279974 3 6 0 1.044116 1.193267 0.268406 4 1 0 1.314880 2.125079 -0.185179 5 1 0 0.811527 1.259409 1.312004 6 6 0 0.909094 -1.216929 0.245859 7 1 0 1.288603 -2.122260 -0.207924 8 1 0 0.836384 -1.291510 1.319130 9 6 0 -1.414018 0.027740 0.276998 10 1 0 -1.805865 0.020077 1.278923 11 6 0 -1.039254 1.198033 -0.268032 12 1 0 -1.308227 2.130367 0.185684 13 1 0 -0.805351 1.264165 -1.311105 14 6 0 -0.913708 -1.214310 -0.245454 15 1 0 -1.296907 -2.117739 0.209355 16 1 0 -0.841060 -1.290075 -1.318302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075829 0.000000 3 C 1.344070 2.090568 0.000000 4 H 2.107166 2.429071 1.071133 0.000000 5 H 2.102753 3.043056 1.071247 1.801196 0.000000 6 C 1.436990 2.155138 2.414081 3.394035 2.697858 7 H 2.149348 2.444555 3.358480 4.247481 3.738110 8 H 2.147221 3.065367 2.705789 3.763640 2.551050 9 C 2.881842 3.576386 2.720468 3.472653 2.746142 10 H 3.576426 4.426164 3.243441 4.039019 2.896166 11 C 2.720339 3.243727 2.151329 2.531447 2.434270 12 H 3.474018 4.040744 2.533478 2.649199 2.553530 13 H 2.744874 2.895458 2.433188 2.550345 3.081398 14 C 2.635871 3.157734 3.145402 4.015191 3.394319 15 H 3.487915 4.047693 4.055446 4.997859 4.131157 16 H 2.808748 2.950322 3.498359 4.194678 4.018634 6 7 8 9 10 6 C 0.000000 7 H 1.081466 0.000000 8 H 1.078314 1.796258 0.000000 9 C 2.635720 3.487379 2.809052 0.000000 10 H 3.157279 4.046734 2.950146 1.075851 0.000000 11 C 3.145185 4.055475 3.497847 1.344281 2.090058 12 H 4.015535 4.998328 4.194436 2.107266 2.428196 13 H 3.394007 4.131528 4.018072 2.102687 3.042536 14 C 1.887857 2.382427 2.348768 1.437343 2.154851 15 H 2.383114 2.618971 2.542674 2.149738 2.444028 16 H 2.348401 2.541837 3.125679 2.147068 3.064788 11 12 13 14 15 11 C 0.000000 12 H 1.071191 0.000000 13 H 1.071020 1.800990 0.000000 14 C 2.415714 3.395348 2.700036 0.000000 15 H 3.359856 4.248187 3.740415 1.081609 0.000000 16 H 2.707957 3.765586 2.554500 1.077971 1.796263 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 1.413720 0.023948 -0.278549 2 1 0 1.805177 0.015442 -1.280595 3 6 0 1.041874 1.194181 0.268087 4 1 0 1.310670 2.126537 -0.185550 5 1 0 0.809505 1.259827 1.311765 6 6 0 0.911546 -1.216273 0.245486 7 1 0 1.292670 -2.120843 -0.208461 8 1 0 0.839341 -1.291039 1.318778 9 6 0 -1.413978 0.023861 0.277451 10 1 0 -1.805475 0.015394 1.279506 11 6 0 -1.041679 1.194905 -0.267657 12 1 0 -1.312318 2.126694 0.186188 13 1 0 -0.808253 1.261535 -1.310804 14 6 0 -0.911421 -1.217190 -0.245220 15 1 0 -1.292706 -2.121383 0.209681 16 1 0 -0.838983 -1.292769 -1.318095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5953204 4.0251204 2.4692909 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8517159172 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.627942396 A.U. after 12 cycles Convg = 0.5584D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D+01 2.94D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-01 2.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-05 1.63D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-09 8.95D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-12 4.79D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-14 2.30D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 59.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000098810 -0.003438997 -0.003599480 2 1 0.000343250 -0.000124638 0.000075862 3 6 0.028612262 0.003785372 0.010079117 4 1 0.000884963 0.002290091 -0.002055350 5 1 -0.003161516 -0.000260523 0.000003090 6 6 -0.028632441 -0.004061345 -0.007476375 7 1 -0.000215927 0.001867491 0.002280982 8 1 0.001857487 -0.000099944 -0.000607762 9 6 0.000195618 -0.003439391 0.003841973 10 1 -0.000432279 -0.000141866 -0.000079728 11 6 -0.028734860 0.003512077 -0.010081292 12 1 -0.000773707 0.002242967 0.002101196 13 1 0.003162241 -0.000246169 -0.000182146 14 6 0.028561992 -0.003704820 0.007659089 15 1 0.000271400 0.001977229 -0.002314280 16 1 -0.001839675 -0.000157535 0.000355103 ------------------------------------------------------------------- Cartesian Forces: Max 0.028734860 RMS 0.008865063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008121068 RMS 0.002219306 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 -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Use linear search instead of GDIIS. Linear search step of 0.643 exceeds DXMaxT= 0.300 scaled by 0.933 Quintic linear search produced a step of 0.54086. Iteration 1 RMS(Cart)= 0.02536003 RMS(Int)= 0.00650498 Iteration 2 RMS(Cart)= 0.00228716 RMS(Int)= 0.00534053 Iteration 3 RMS(Cart)= 0.00001698 RMS(Int)= 0.00534048 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00534048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00006 0.00000 0.00000 0.00000 2.03302 R2 2.53992 0.00541 -0.08714 0.00000 -0.08720 2.45272 R3 2.71552 0.00336 0.08983 0.00000 0.08998 2.80550 R4 2.02415 0.00050 -0.00974 0.00000 -0.00861 2.01554 R5 2.02436 0.00002 -0.00657 0.00000 -0.00555 2.01881 R6 4.06542 0.00757 0.24880 0.00000 0.24610 4.31153 R7 4.78758 0.00493 0.14147 0.00000 0.14161 4.92919 R8 4.59806 0.00271 0.07941 0.00000 0.07930 4.67736 R9 4.78374 0.00503 0.14112 0.00000 0.14127 4.92501 R10 4.60010 0.00266 0.07951 0.00000 0.07938 4.67949 R11 2.04368 0.00016 0.01015 0.00000 0.01155 2.05522 R12 2.03772 0.00076 0.00709 0.00000 0.00931 2.04703 R13 3.56753 -0.00812 -0.25008 0.00000 -0.24874 3.31880 R14 4.50343 -0.00458 -0.14046 0.00000 -0.14097 4.36246 R15 4.43783 -0.00325 -0.08152 0.00000 -0.08299 4.35485 R16 4.50213 -0.00448 -0.14023 0.00000 -0.14074 4.36139 R17 4.43853 -0.00332 -0.08154 0.00000 -0.08300 4.35552 R18 2.03306 0.00008 0.00000 0.00000 0.00000 2.03306 R19 2.54032 0.00529 -0.08723 0.00000 -0.08728 2.45304 R20 2.71619 0.00322 0.08995 0.00000 0.09011 2.80630 R21 2.02426 0.00051 -0.00979 0.00000 -0.00865 2.01561 R22 2.02393 0.00017 -0.00656 0.00000 -0.00555 2.01839 R23 2.04394 0.00013 0.01018 0.00000 0.01158 2.05552 R24 2.03707 0.00094 0.00707 0.00000 0.00929 2.04636 A1 2.07871 0.00027 0.01501 0.00000 0.01501 2.09373 A2 2.04879 -0.00063 -0.01501 0.00000 -0.01513 2.03366 A3 2.10186 0.00043 0.00015 0.00000 0.00007 2.10193 A4 2.11319 0.00129 0.03962 0.00000 0.02686 2.14006 A5 2.10552 0.00050 0.03530 0.00000 0.02119 2.12671 A6 1.73853 -0.00181 -0.03898 0.00000 -0.03898 1.69956 A7 2.17050 -0.00209 -0.05103 0.00000 -0.05176 2.11875 A8 1.54135 -0.00143 -0.03805 0.00000 -0.03699 1.50436 A9 1.99732 0.00028 0.01600 0.00000 -0.00039 1.99693 A10 1.46973 -0.00115 -0.05131 0.00000 -0.04681 1.42293 A11 1.46249 -0.00099 -0.03143 0.00000 -0.02902 1.43347 A12 1.37696 -0.00197 -0.06052 0.00000 -0.05762 1.31934 A13 2.05507 -0.00253 -0.08674 0.00000 -0.08574 1.96933 A14 0.74110 -0.00046 -0.01868 0.00000 -0.02137 0.71973 A15 2.03272 -0.00151 -0.04109 0.00000 -0.05062 1.98209 A16 2.03333 -0.00154 -0.03727 0.00000 -0.04900 1.98434 A17 1.81634 0.00147 0.03881 0.00000 0.03792 1.85426 A18 2.27254 0.00180 0.05069 0.00000 0.04903 2.32157 A19 1.61662 0.00108 0.03764 0.00000 0.03855 1.65517 A20 1.96427 -0.00078 -0.01708 0.00000 -0.03617 1.92810 A21 1.57278 0.00161 0.05279 0.00000 0.05456 1.62734 A22 1.52676 0.00133 0.03272 0.00000 0.03394 1.56069 A23 1.49742 0.00181 0.06044 0.00000 0.06214 1.55955 A24 2.22753 0.00257 0.08655 0.00000 0.08546 2.31299 A25 0.77868 0.00071 0.01876 0.00000 0.01518 0.79386 A26 2.07753 0.00036 0.01504 0.00000 0.01504 2.09257 A27 2.04781 -0.00057 -0.01502 0.00000 -0.01514 2.03267 A28 2.10351 0.00030 0.00012 0.00000 0.00005 2.10357 A29 1.73853 -0.00172 -0.03908 0.00000 -0.03906 1.69947 A30 0.74140 -0.00049 -0.01866 0.00000 -0.02135 0.72005 A31 2.17099 -0.00202 -0.05113 0.00000 -0.05186 2.11912 A32 1.47154 -0.00120 -0.05115 0.00000 -0.04665 1.42489 A33 1.37573 -0.00198 -0.06052 0.00000 -0.05764 1.31809 A34 1.54154 -0.00136 -0.03821 0.00000 -0.03715 1.50439 A35 1.46464 -0.00102 -0.03130 0.00000 -0.02888 1.43575 A36 2.05391 -0.00257 -0.08674 0.00000 -0.08573 1.96819 A37 2.11296 0.00127 0.03966 0.00000 0.02691 2.13987 A38 2.10540 0.00054 0.03536 0.00000 0.02126 2.12666 A39 1.99721 0.00026 0.01608 0.00000 -0.00030 1.99690 A40 1.81593 0.00160 0.03895 0.00000 0.03808 1.85401 A41 0.77874 0.00069 0.01874 0.00000 0.01516 0.79390 A42 2.27229 0.00192 0.05082 0.00000 0.04916 2.32145 A43 1.57335 0.00157 0.05268 0.00000 0.05445 1.62780 A44 1.49732 0.00176 0.06049 0.00000 0.06218 1.55950 A45 1.61644 0.00117 0.03779 0.00000 0.03870 1.65515 A46 1.52721 0.00133 0.03258 0.00000 0.03381 1.56102 A47 2.22741 0.00250 0.08658 0.00000 0.08549 2.31290 A48 2.03266 -0.00157 -0.04110 0.00000 -0.05064 1.98201 A49 2.03303 -0.00147 -0.03728 0.00000 -0.04901 1.98402 A50 1.96456 -0.00082 -0.01709 0.00000 -0.03620 1.92836 D1 -0.22223 0.00296 0.09121 0.00000 0.09548 -0.12675 D2 -2.95694 -0.00309 -0.08520 0.00000 -0.08871 -3.04565 D3 1.61638 0.00067 0.02434 0.00000 0.02224 1.63862 D4 1.62130 0.00071 0.00859 0.00000 0.00945 1.63075 D5 1.20404 0.00077 0.03228 0.00000 0.03306 1.23711 D6 -3.00834 0.00286 0.09371 0.00000 0.09866 -2.90968 D7 0.54013 -0.00319 -0.08270 0.00000 -0.08552 0.45461 D8 -1.16974 0.00057 0.02684 0.00000 0.02543 -1.14431 D9 -1.16481 0.00061 0.01109 0.00000 0.01263 -1.15218 D10 -1.58207 0.00067 0.03478 0.00000 0.03625 -1.54582 D11 0.40419 0.00266 0.09084 0.00000 0.08291 0.48710 D12 2.78864 -0.00247 -0.08444 0.00000 -0.07706 2.71158 D13 -1.56782 0.00035 0.02371 0.00000 0.02606 -1.54176 D14 -1.60414 0.00013 0.00754 0.00000 0.00687 -1.59728 D15 -1.14020 0.00069 0.03149 0.00000 0.03067 -1.10953 D16 -3.08696 0.00293 0.09428 0.00000 0.08569 -3.00128 D17 -0.70251 -0.00220 -0.08100 0.00000 -0.07428 -0.77680 D18 1.22421 0.00063 0.02715 0.00000 0.02884 1.25305 D19 1.18789 0.00041 0.01098 0.00000 0.00964 1.19754 D20 1.65183 0.00096 0.03493 0.00000 0.03345 1.68528 D21 0.97591 -0.00055 0.01510 0.00000 0.01930 0.99521 D22 -0.94734 -0.00008 0.01484 0.00000 0.01031 -0.93704 D23 1.61658 0.00067 0.02441 0.00000 0.02231 1.63889 D24 1.62172 0.00069 0.00857 0.00000 0.00944 1.63116 D25 1.20430 0.00081 0.03235 0.00000 0.03313 1.23743 D26 -0.22464 0.00299 0.09112 0.00000 0.09540 -0.12924 D27 -2.95799 -0.00303 -0.08518 0.00000 -0.08870 -3.04669 D28 -1.16772 0.00051 0.02692 0.00000 0.02550 -1.14222 D29 -1.16259 0.00053 0.01108 0.00000 0.01263 -1.14995 D30 -1.58001 0.00065 0.03486 0.00000 0.03632 -1.54369 D31 -3.00894 0.00283 0.09363 0.00000 0.09859 -2.91035 D32 0.54089 -0.00319 -0.08267 0.00000 -0.08550 0.45538 D33 -1.56832 0.00037 0.02363 0.00000 0.02599 -1.54234 D34 -1.60469 0.00016 0.00746 0.00000 0.00679 -1.59790 D35 -1.14054 0.00065 0.03142 0.00000 0.03060 -1.10994 D36 0.40427 0.00267 0.09070 0.00000 0.08276 0.48703 D37 2.78875 -0.00253 -0.08461 0.00000 -0.07723 2.71151 D38 1.22187 0.00071 0.02709 0.00000 0.02879 1.25066 D39 1.18551 0.00050 0.01092 0.00000 0.00958 1.19509 D40 1.64966 0.00099 0.03488 0.00000 0.03340 1.68306 D41 -3.08872 0.00301 0.09416 0.00000 0.08556 -3.00317 D42 -0.70424 -0.00219 -0.08115 0.00000 -0.07444 -0.77868 Item Value Threshold Converged? Maximum Force 0.008121 0.000450 NO RMS Force 0.002219 0.000300 NO Maximum Displacement 0.123489 0.001800 NO RMS Displacement 0.026705 0.001200 NO Predicted change in Energy=-1.710161D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418261 0.047688 -0.274864 2 1 0 1.808181 0.030276 -1.277395 3 6 0 1.108167 1.179076 0.280483 4 1 0 1.326466 2.120223 -0.171376 5 1 0 0.800812 1.240270 1.301793 6 6 0 0.843852 -1.222743 0.235153 7 1 0 1.281099 -2.110033 -0.216903 8 1 0 0.855400 -1.303007 1.315355 9 6 0 -1.418339 0.053292 0.273764 10 1 0 -1.808445 0.037496 1.276272 11 6 0 -1.103423 1.184223 -0.280198 12 1 0 -1.319996 2.125687 0.171913 13 1 0 -0.794785 1.245229 -1.300897 14 6 0 -0.848361 -1.220247 -0.234695 15 1 0 -1.289181 -2.105431 0.218398 16 1 0 -0.860002 -1.301417 -1.314472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075830 0.000000 3 C 1.297924 2.058336 0.000000 4 H 2.077147 2.413132 1.066578 0.000000 5 H 2.071073 3.021769 1.068310 1.794674 0.000000 6 C 1.484607 2.188102 2.416745 3.402001 2.684401 7 H 2.162853 2.446095 3.330997 4.230744 3.709669 8 H 2.161014 3.067211 2.701034 3.761751 2.543899 9 C 2.889173 3.580092 2.765984 3.464724 2.718528 10 H 3.580189 4.427330 3.286553 4.032506 2.873246 11 C 2.765977 3.286858 2.281561 2.606204 2.476277 12 H 3.466373 4.034444 2.608417 2.668641 2.560941 13 H 2.717429 2.872646 2.475150 2.557566 3.052860 14 C 2.597469 3.115806 3.138497 3.986555 3.336871 15 H 3.494205 4.048740 4.066832 4.984946 4.090909 16 H 2.844531 2.982279 3.545479 4.218405 4.007908 6 7 8 9 10 6 C 0.000000 7 H 1.087577 0.000000 8 H 1.083241 1.783347 0.000000 9 C 2.597550 3.493951 2.845057 0.000000 10 H 3.115575 4.048053 2.982372 1.075851 0.000000 11 C 3.138623 4.067195 3.545291 1.298095 2.057824 12 H 3.987258 4.985800 4.218501 2.077225 2.412205 13 H 3.336985 4.091714 4.007666 2.071012 3.021245 14 C 1.756231 2.307951 2.304843 1.485028 2.187853 15 H 2.308516 2.606885 2.538981 2.163292 2.445581 16 H 2.304485 2.538274 3.139841 2.160896 3.066625 11 12 13 14 15 11 C 0.000000 12 H 1.066613 0.000000 13 H 1.068085 1.794498 0.000000 14 C 2.418388 3.403387 2.686676 0.000000 15 H 3.332405 4.231486 3.712089 1.087735 0.000000 16 H 2.703217 3.763772 2.547517 1.082887 1.783346 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 1.417339 0.050240 -0.278702 2 1 0 1.804606 0.034241 -1.282285 3 6 0 1.104874 1.180516 0.277579 4 1 0 1.318727 2.122440 -0.174786 5 1 0 0.800072 1.240577 1.299721 6 6 0 0.848664 -1.222191 0.232754 7 1 0 1.287724 -2.107943 -0.220561 8 1 0 0.863405 -1.302499 1.312913 9 6 0 -1.417771 0.046086 0.277587 10 1 0 -1.805110 0.028876 1.281144 11 6 0 -1.108228 1.178132 -0.277124 12 1 0 -1.326801 2.118814 0.175653 13 1 0 -0.802560 1.240275 -1.298648 14 6 0 -0.844811 -1.225453 -0.232521 15 1 0 -1.281371 -2.112178 0.221684 16 1 0 -0.859092 -1.306579 -1.312270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6244454 3.9989484 2.4652534 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3467442538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.641438829 A.U. after 12 cycles Convg = 0.3496D-08 -V/T = 2.0008 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-01 1.69D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-03 2.25D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-05 1.74D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-07 9.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-09 6.99D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-12 3.64D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-14 2.49D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 56.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000933896 -0.039319992 -0.019083462 2 1 0.001188491 -0.000628772 0.000128372 3 6 0.028202207 0.033900332 0.027557415 4 1 0.004371807 0.005193907 -0.002968627 5 1 -0.004161061 -0.000324876 0.001442840 6 6 -0.025872341 -0.002394535 -0.011946495 7 1 -0.002253671 0.003270726 0.003433077 8 1 -0.000833252 0.000246343 -0.002180881 9 6 -0.000966827 -0.039298051 0.019302156 10 1 -0.001288515 -0.000649869 -0.000136185 11 6 -0.028195038 0.033646515 -0.027518661 12 1 -0.004261100 0.005166472 0.003011317 13 1 0.004180312 -0.000315271 -0.001614961 14 6 0.025798721 -0.002051888 0.012117110 15 1 0.002321573 0.003379529 -0.003470010 16 1 0.000834798 0.000179430 0.001926995 ------------------------------------------------------------------- Cartesian Forces: Max 0.039319992 RMS 0.015186704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.041372739 RMS 0.006077917 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 -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Use linear search instead of GDIIS. Linear search step of 3.535 exceeds DXMaxT= 0.300 scaled by 0.170 Quintic linear search produced a step of -1.00149. Iteration 1 RMS(Cart)= 0.02594953 RMS(Int)= 0.00394174 Iteration 2 RMS(Cart)= 0.00226226 RMS(Int)= 0.00000653 Iteration 3 RMS(Cart)= 0.00000615 RMS(Int)= 0.00000272 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00032 0.00000 0.00000 0.00000 2.03302 R2 2.45272 0.04137 0.08733 0.00000 0.08733 2.54006 R3 2.80550 0.00018 -0.09012 0.00000 -0.09012 2.71538 R4 2.01554 0.00358 0.00862 0.00000 0.00862 2.02416 R5 2.01881 0.00055 0.00556 0.00000 0.00556 2.02437 R6 4.31153 0.00767 -0.24647 0.00000 -0.24647 4.06505 R7 4.92919 0.00737 -0.14182 0.00000 -0.14182 4.78737 R8 4.67736 0.00449 -0.07941 0.00000 -0.07941 4.59794 R9 4.92501 0.00747 -0.14148 0.00000 -0.14148 4.78353 R10 4.67949 0.00445 -0.07950 0.00000 -0.07950 4.59999 R11 2.05522 -0.00190 -0.01156 0.00000 -0.01156 2.04366 R12 2.04703 0.00222 -0.00932 0.00000 -0.00932 2.03771 R13 3.31880 -0.00817 0.24911 0.00000 0.24911 3.56790 R14 4.36246 -0.00531 0.14118 0.00000 0.14118 4.50364 R15 4.35485 -0.00616 0.08311 0.00000 0.08311 4.43796 R16 4.36139 -0.00521 0.14095 0.00000 0.14095 4.50234 R17 4.35552 -0.00624 0.08313 0.00000 0.08313 4.43865 R18 2.03306 0.00035 0.00000 0.00000 0.00000 2.03306 R19 2.45304 0.04125 0.08741 0.00000 0.08741 2.54045 R20 2.80630 0.00005 -0.09024 0.00000 -0.09024 2.71605 R21 2.01561 0.00360 0.00866 0.00000 0.00866 2.02427 R22 2.01839 0.00069 0.00556 0.00000 0.00556 2.02394 R23 2.05552 -0.00194 -0.01159 0.00000 -0.01159 2.04393 R24 2.04636 0.00240 -0.00930 0.00000 -0.00930 2.03706 A1 2.09373 -0.00007 -0.01503 0.00000 -0.01503 2.07869 A2 2.03366 -0.00064 0.01515 0.00000 0.01515 2.04881 A3 2.10193 0.00100 -0.00007 0.00000 -0.00007 2.10186 A4 2.14006 0.00217 -0.02690 0.00000 -0.02691 2.11315 A5 2.12671 -0.00092 -0.02122 0.00000 -0.02123 2.10548 A6 1.69956 -0.00400 0.03903 0.00000 0.03903 1.73859 A7 2.11875 -0.00380 0.05184 0.00000 0.05184 2.17058 A8 1.50436 -0.00192 0.03704 0.00000 0.03704 1.54140 A9 1.99693 0.00006 0.00039 0.00000 0.00038 1.99731 A10 1.42293 0.00016 0.04688 0.00000 0.04688 1.46980 A11 1.43347 -0.00160 0.02906 0.00000 0.02906 1.46253 A12 1.31934 -0.00246 0.05771 0.00000 0.05771 1.37705 A13 1.96933 -0.00192 0.08586 0.00000 0.08586 2.05520 A14 0.71973 -0.00016 0.02140 0.00000 0.02140 0.74113 A15 1.98209 -0.00228 0.05070 0.00000 0.05069 2.03279 A16 1.98434 -0.00138 0.04907 0.00000 0.04906 2.03340 A17 1.85426 0.00321 -0.03798 0.00000 -0.03798 1.81628 A18 2.32157 0.00322 -0.04911 0.00000 -0.04911 2.27246 A19 1.65517 0.00083 -0.03861 0.00000 -0.03861 1.61656 A20 1.92810 -0.00084 0.03622 0.00000 0.03621 1.96432 A21 1.62734 0.00061 -0.05465 0.00000 -0.05464 1.57270 A22 1.56069 0.00255 -0.03399 0.00000 -0.03399 1.52671 A23 1.55955 0.00118 -0.06223 0.00000 -0.06223 1.49732 A24 2.31299 0.00136 -0.08559 0.00000 -0.08559 2.22740 A25 0.79386 0.00094 -0.01521 0.00000 -0.01521 0.77865 A26 2.09257 0.00003 -0.01506 0.00000 -0.01506 2.07751 A27 2.03267 -0.00059 0.01516 0.00000 0.01516 2.04784 A28 2.10357 0.00087 -0.00005 0.00000 -0.00005 2.10351 A29 1.69947 -0.00391 0.03912 0.00000 0.03912 1.73859 A30 0.72005 -0.00019 0.02138 0.00000 0.02138 0.74143 A31 2.11912 -0.00373 0.05194 0.00000 0.05194 2.17106 A32 1.42489 0.00011 0.04672 0.00000 0.04672 1.47161 A33 1.31809 -0.00247 0.05772 0.00000 0.05773 1.37582 A34 1.50439 -0.00185 0.03720 0.00000 0.03720 1.54159 A35 1.43575 -0.00163 0.02893 0.00000 0.02893 1.46468 A36 1.96819 -0.00196 0.08585 0.00000 0.08585 2.05404 A37 2.13987 0.00215 -0.02695 0.00000 -0.02696 2.11291 A38 2.12666 -0.00088 -0.02129 0.00000 -0.02130 2.10536 A39 1.99690 0.00004 0.00030 0.00000 0.00030 1.99720 A40 1.85401 0.00333 -0.03814 0.00000 -0.03814 1.81587 A41 0.79390 0.00092 -0.01518 0.00000 -0.01519 0.77872 A42 2.32145 0.00333 -0.04924 0.00000 -0.04924 2.27222 A43 1.62780 0.00057 -0.05453 0.00000 -0.05453 1.57327 A44 1.55950 0.00113 -0.06227 0.00000 -0.06227 1.49723 A45 1.65515 0.00092 -0.03876 0.00000 -0.03876 1.61639 A46 1.56102 0.00256 -0.03386 0.00000 -0.03386 1.52716 A47 2.31290 0.00129 -0.08562 0.00000 -0.08562 2.22728 A48 1.98201 -0.00234 0.05072 0.00000 0.05071 2.03273 A49 1.98402 -0.00132 0.04909 0.00000 0.04908 2.03310 A50 1.92836 -0.00088 0.03625 0.00000 0.03624 1.96460 D1 -0.12675 0.00302 -0.09562 0.00000 -0.09562 -0.22237 D2 -3.04565 -0.00437 0.08884 0.00000 0.08884 -2.95681 D3 1.63862 -0.00003 -0.02227 0.00000 -0.02227 1.61635 D4 1.63075 0.00194 -0.00946 0.00000 -0.00946 1.62129 D5 1.23711 -0.00062 -0.03311 0.00000 -0.03311 1.20399 D6 -2.90968 0.00222 -0.09881 0.00000 -0.09881 -3.00849 D7 0.45461 -0.00517 0.08565 0.00000 0.08565 0.54025 D8 -1.14431 -0.00082 -0.02546 0.00000 -0.02546 -1.16978 D9 -1.15218 0.00115 -0.01265 0.00000 -0.01265 -1.16483 D10 -1.54582 -0.00142 -0.03630 0.00000 -0.03630 -1.58213 D11 0.48710 0.00196 -0.08303 0.00000 -0.08303 0.40406 D12 2.71158 -0.00246 0.07718 0.00000 0.07718 2.78876 D13 -1.54176 -0.00155 -0.02610 0.00000 -0.02610 -1.56786 D14 -1.59728 0.00062 -0.00688 0.00000 -0.00688 -1.60415 D15 -1.10953 -0.00097 -0.03072 0.00000 -0.03072 -1.14025 D16 -3.00128 0.00283 -0.08581 0.00000 -0.08582 -3.08710 D17 -0.77680 -0.00159 0.07439 0.00000 0.07440 -0.70240 D18 1.25305 -0.00068 -0.02888 0.00000 -0.02888 1.22417 D19 1.19754 0.00149 -0.00966 0.00000 -0.00966 1.18787 D20 1.68528 -0.00010 -0.03350 0.00000 -0.03350 1.65178 D21 0.99521 -0.00534 -0.01933 0.00000 -0.01933 0.97588 D22 -0.93704 -0.00364 -0.01032 0.00000 -0.01033 -0.94736 D23 1.63889 -0.00003 -0.02234 0.00000 -0.02234 1.61655 D24 1.63116 0.00193 -0.00945 0.00000 -0.00945 1.62170 D25 1.23743 -0.00059 -0.03318 0.00000 -0.03318 1.20425 D26 -0.12924 0.00304 -0.09554 0.00000 -0.09554 -0.22478 D27 -3.04669 -0.00432 0.08883 0.00000 0.08883 -2.95786 D28 -1.14222 -0.00088 -0.02554 0.00000 -0.02554 -1.16776 D29 -1.14995 0.00107 -0.01265 0.00000 -0.01265 -1.16260 D30 -1.54369 -0.00144 -0.03637 0.00000 -0.03637 -1.58006 D31 -2.91035 0.00218 -0.09874 0.00000 -0.09873 -3.00909 D32 0.45538 -0.00518 0.08563 0.00000 0.08563 0.54101 D33 -1.54234 -0.00154 -0.02602 0.00000 -0.02602 -1.56836 D34 -1.59790 0.00065 -0.00680 0.00000 -0.00680 -1.60470 D35 -1.10994 -0.00101 -0.03065 0.00000 -0.03065 -1.14058 D36 0.48703 0.00196 -0.08288 0.00000 -0.08288 0.40414 D37 2.71151 -0.00252 0.07735 0.00000 0.07735 2.78887 D38 1.25066 -0.00060 -0.02883 0.00000 -0.02883 1.22183 D39 1.19509 0.00158 -0.00960 0.00000 -0.00960 1.18549 D40 1.68306 -0.00008 -0.03345 0.00000 -0.03345 1.64961 D41 -3.00317 0.00290 -0.08568 0.00000 -0.08569 -3.08885 D42 -0.77868 -0.00158 0.07455 0.00000 0.07455 -0.70413 Item Value Threshold Converged? Maximum Force 0.041373 0.000450 NO RMS Force 0.006078 0.000300 NO Maximum Displacement 0.123677 0.001800 NO RMS Displacement 0.026745 0.001200 NO Predicted change in Energy=-1.668467D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413853 0.022251 -0.278073 2 1 0 1.805621 0.012952 -1.279991 3 6 0 1.044022 1.193286 0.268380 4 1 0 1.314862 2.125082 -0.185209 5 1 0 0.811555 1.259435 1.312010 6 6 0 0.909193 -1.216918 0.245868 7 1 0 1.288614 -2.122273 -0.207920 8 1 0 0.836369 -1.291491 1.319125 9 6 0 -1.414011 0.027702 0.277013 10 1 0 -1.805852 0.020051 1.278940 11 6 0 -1.039160 1.198051 -0.268006 12 1 0 -1.308208 2.130369 0.185714 13 1 0 -0.805379 1.264191 -1.311110 14 6 0 -0.913808 -1.214299 -0.245464 15 1 0 -1.296918 -2.117753 0.209351 16 1 0 -0.841045 -1.290056 -1.318297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075829 0.000000 3 C 1.344139 2.090616 0.000000 4 H 2.107207 2.429091 1.071140 0.000000 5 H 2.102796 3.043083 1.071251 1.801201 0.000000 6 C 1.436919 2.155089 2.414078 3.394018 2.697873 7 H 2.149323 2.444549 3.358515 4.247497 3.738145 8 H 2.147195 3.065359 2.705791 3.763634 2.551057 9 C 2.881834 3.576382 2.720402 3.472665 2.746185 10 H 3.576422 4.426162 3.243376 4.039027 2.896202 11 C 2.720273 3.243663 2.151134 2.531336 2.434207 12 H 3.474030 4.040752 2.533366 2.649172 2.553520 13 H 2.744918 2.895494 2.433126 2.550335 3.081438 14 C 2.635929 3.157797 3.145409 4.015229 3.394402 15 H 3.487905 4.047689 4.055424 4.997871 4.131213 16 H 2.808697 2.950277 3.498287 4.194638 4.018645 6 7 8 9 10 6 C 0.000000 7 H 1.081458 0.000000 8 H 1.078307 1.796272 0.000000 9 C 2.635779 3.487368 2.809000 0.000000 10 H 3.157341 4.046730 2.950100 1.075851 0.000000 11 C 3.145191 4.055453 3.497773 1.344350 2.090106 12 H 4.015572 4.998340 4.194396 2.107306 2.428216 13 H 3.394089 4.131583 4.018083 2.102730 3.042563 14 C 1.888053 2.382538 2.348833 1.437272 2.154802 15 H 2.383225 2.618990 2.542680 2.149713 2.444022 16 H 2.348466 2.541843 3.125655 2.147042 3.064780 11 12 13 14 15 11 C 0.000000 12 H 1.071198 0.000000 13 H 1.071025 1.800996 0.000000 14 C 2.415710 3.395331 2.700051 0.000000 15 H 3.359891 4.248203 3.740449 1.081600 0.000000 16 H 2.707959 3.765581 2.554506 1.077964 1.796277 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 1.413716 0.023908 -0.278549 2 1 0 1.805177 0.015413 -1.280594 3 6 0 1.041781 1.194199 0.268072 4 1 0 1.310659 2.126539 -0.185567 5 1 0 0.809523 1.259853 1.311779 6 6 0 0.911640 -1.216263 0.245504 7 1 0 1.292676 -2.120858 -0.208443 8 1 0 0.839308 -1.291020 1.318782 9 6 0 -1.413974 0.023829 0.277451 10 1 0 -1.805475 0.015375 1.279504 11 6 0 -1.041579 1.194928 -0.267641 12 1 0 -1.312296 2.126702 0.186204 13 1 0 -0.808265 1.261566 -1.310818 14 6 0 -0.911521 -1.217174 -0.245238 15 1 0 -1.292724 -2.121391 0.209663 16 1 0 -0.838957 -1.292746 -1.318098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5952936 4.0251466 2.4692954 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8512543246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.627920675 A.U. after 12 cycles Convg = 0.6511D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D+01 2.95D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-01 2.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-05 1.63D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-09 8.95D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-12 4.79D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-14 2.30D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 59.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000099572 -0.003410608 -0.003585418 2 1 0.000342158 -0.000124171 0.000075740 3 6 0.028591001 0.003760437 0.010059139 4 1 0.000881715 0.002286180 -0.002053170 5 1 -0.003158037 -0.000260266 0.000002017 6 6 -0.028611071 -0.004058725 -0.007467094 7 1 -0.000214512 0.001864959 0.002278382 8 1 0.001858080 -0.000100260 -0.000606048 9 6 0.000196444 -0.003411042 0.003827906 10 1 -0.000431175 -0.000141395 -0.000079578 11 6 -0.028713697 0.003487034 -0.010061350 12 1 -0.000770449 0.002239028 0.002099023 13 1 0.003158733 -0.000245903 -0.000181082 14 6 0.028540677 -0.003702110 0.007649810 15 1 0.000269953 0.001974689 -0.002311669 16 1 -0.001840249 -0.000157847 0.000353393 ------------------------------------------------------------------- Cartesian Forces: Max 0.028713697 RMS 0.008856700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008114266 RMS 0.002216238 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 -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01513 0.00583 0.00665 0.00850 0.01048 Eigenvalues --- 0.01679 0.01782 0.01884 0.01888 0.02285 Eigenvalues --- 0.02384 0.02595 0.02916 0.03186 0.03421 Eigenvalues --- 0.04966 0.06908 0.08016 0.08761 0.09269 Eigenvalues --- 0.10176 0.10430 0.10861 0.10890 0.13296 Eigenvalues --- 0.13390 0.14031 0.15915 0.27061 0.29914 Eigenvalues --- 0.30769 0.31239 0.32222 0.33176 0.34288 Eigenvalues --- 0.35378 0.37065 0.37269 0.38987 0.39641 Eigenvalues --- 0.59239 0.60969 RFO step: Lambda=-3.04966525D-02 EMin=-1.51265637D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.346 Iteration 1 RMS(Cart)= 0.01278094 RMS(Int)= 0.00054637 Iteration 2 RMS(Cart)= 0.00037625 RMS(Int)= 0.00038607 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00038607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00006 0.00000 0.00002 0.00002 2.03304 R2 2.54006 0.00538 0.00000 -0.01949 -0.01948 2.52058 R3 2.71538 0.00335 0.00000 0.03788 0.03785 2.75324 R4 2.02416 0.00050 0.00000 -0.00147 -0.00148 2.02268 R5 2.02437 0.00002 0.00000 -0.00118 -0.00111 2.02326 R6 4.06505 0.00757 0.00000 0.12167 0.12161 4.18667 R7 4.78737 0.00492 0.00000 0.08345 0.08353 4.87090 R8 4.59794 0.00271 0.00000 0.04108 0.04105 4.63899 R9 4.78353 0.00502 0.00000 0.08383 0.08391 4.86744 R10 4.59999 0.00266 0.00000 0.04094 0.04092 4.64090 R11 2.04366 0.00016 0.00000 0.00401 0.00411 2.04777 R12 2.03771 0.00075 0.00000 0.00422 0.00435 2.04205 R13 3.56790 -0.00811 0.00000 -0.12616 -0.12622 3.44169 R14 4.50364 -0.00458 0.00000 -0.07396 -0.07400 4.42964 R15 4.43796 -0.00325 0.00000 -0.05371 -0.05380 4.38416 R16 4.50234 -0.00448 0.00000 -0.07362 -0.07366 4.42868 R17 4.43865 -0.00332 0.00000 -0.05382 -0.05392 4.38473 R18 2.03306 0.00008 0.00000 0.00002 0.00002 2.03308 R19 2.54045 0.00526 0.00000 -0.01961 -0.01959 2.52086 R20 2.71605 0.00322 0.00000 0.03777 0.03774 2.75379 R21 2.02427 0.00051 0.00000 -0.00150 -0.00151 2.02276 R22 2.02394 0.00017 0.00000 -0.00104 -0.00098 2.02296 R23 2.04393 0.00013 0.00000 0.00395 0.00405 2.04798 R24 2.03706 0.00094 0.00000 0.00441 0.00454 2.04160 A1 2.07869 0.00027 0.00000 0.00520 0.00517 2.08386 A2 2.04881 -0.00062 0.00000 -0.00550 -0.00551 2.04330 A3 2.10186 0.00043 0.00000 0.00160 0.00163 2.10348 A4 2.11315 0.00129 0.00000 0.01252 0.01161 2.12476 A5 2.10548 0.00050 0.00000 0.00968 0.00853 2.11401 A6 1.73859 -0.00181 0.00000 -0.02201 -0.02201 1.71659 A7 2.17058 -0.00208 0.00000 -0.02936 -0.02929 2.14129 A8 1.54140 -0.00143 0.00000 -0.02055 -0.02041 1.52099 A9 1.99731 0.00028 0.00000 0.00675 0.00564 2.00295 A10 1.46980 -0.00115 0.00000 -0.01335 -0.01317 1.45663 A11 1.46253 -0.00099 0.00000 -0.00891 -0.00889 1.45364 A12 1.37705 -0.00197 0.00000 -0.02868 -0.02866 1.34838 A13 2.05520 -0.00253 0.00000 -0.04141 -0.04143 2.01377 A14 0.74113 -0.00046 0.00000 -0.00958 -0.00977 0.73136 A15 2.03279 -0.00151 0.00000 -0.02166 -0.02242 2.01036 A16 2.03340 -0.00154 0.00000 -0.02176 -0.02260 2.01080 A17 1.81628 0.00147 0.00000 0.01996 0.01987 1.83615 A18 2.27246 0.00179 0.00000 0.02594 0.02582 2.29829 A19 1.61656 0.00108 0.00000 0.01704 0.01705 1.63361 A20 1.96432 -0.00078 0.00000 -0.01276 -0.01418 1.95013 A21 1.57270 0.00160 0.00000 0.02337 0.02354 1.59624 A22 1.52671 0.00132 0.00000 0.01727 0.01742 1.54413 A23 1.49732 0.00181 0.00000 0.02664 0.02681 1.52413 A24 2.22740 0.00257 0.00000 0.03857 0.03860 2.26601 A25 0.77865 0.00071 0.00000 0.00995 0.00973 0.78838 A26 2.07751 0.00036 0.00000 0.00548 0.00545 2.08295 A27 2.04784 -0.00057 0.00000 -0.00530 -0.00531 2.04252 A28 2.10351 0.00030 0.00000 0.00120 0.00123 2.10474 A29 1.73859 -0.00172 0.00000 -0.02192 -0.02191 1.71668 A30 0.74143 -0.00049 0.00000 -0.00962 -0.00981 0.73162 A31 2.17106 -0.00201 0.00000 -0.02934 -0.02927 2.14180 A32 1.47161 -0.00120 0.00000 -0.01353 -0.01335 1.45826 A33 1.37582 -0.00197 0.00000 -0.02861 -0.02860 1.34722 A34 1.54159 -0.00135 0.00000 -0.02053 -0.02038 1.52121 A35 1.46468 -0.00102 0.00000 -0.00911 -0.00908 1.45560 A36 2.05404 -0.00257 0.00000 -0.04135 -0.04138 2.01267 A37 2.11291 0.00127 0.00000 0.01257 0.01165 2.12456 A38 2.10536 0.00054 0.00000 0.00975 0.00861 2.11397 A39 1.99720 0.00026 0.00000 0.00675 0.00564 2.00284 A40 1.81587 0.00160 0.00000 0.02021 0.02012 1.83599 A41 0.77872 0.00069 0.00000 0.00993 0.00971 0.78843 A42 2.27222 0.00192 0.00000 0.02616 0.02604 2.29825 A43 1.57327 0.00156 0.00000 0.02322 0.02339 1.59666 A44 1.49723 0.00176 0.00000 0.02660 0.02677 1.52400 A45 1.61639 0.00117 0.00000 0.01722 0.01723 1.63361 A46 1.52716 0.00133 0.00000 0.01719 0.01734 1.54449 A47 2.22728 0.00250 0.00000 0.03853 0.03857 2.26585 A48 2.03273 -0.00157 0.00000 -0.02170 -0.02246 2.01026 A49 2.03310 -0.00147 0.00000 -0.02167 -0.02251 2.01059 A50 1.96460 -0.00082 0.00000 -0.01288 -0.01430 1.95030 D1 -0.22237 0.00296 0.00000 0.04362 0.04390 -0.17846 D2 -2.95681 -0.00309 0.00000 -0.04166 -0.04182 -2.99863 D3 1.61635 0.00067 0.00000 0.01466 0.01450 1.63085 D4 1.62129 0.00071 0.00000 0.01112 0.01110 1.63239 D5 1.20399 0.00077 0.00000 0.01909 0.01909 1.22308 D6 -3.00849 0.00286 0.00000 0.04058 0.04088 -2.96761 D7 0.54025 -0.00319 0.00000 -0.04470 -0.04484 0.49541 D8 -1.16978 0.00057 0.00000 0.01162 0.01148 -1.15830 D9 -1.16483 0.00061 0.00000 0.00808 0.00808 -1.15675 D10 -1.58213 0.00067 0.00000 0.01605 0.01607 -1.56606 D11 0.40406 0.00266 0.00000 0.04010 0.03952 0.44358 D12 2.78876 -0.00247 0.00000 -0.03575 -0.03522 2.75354 D13 -1.56786 0.00036 0.00000 0.00906 0.00917 -1.55869 D14 -1.60415 0.00013 0.00000 0.00310 0.00304 -1.60111 D15 -1.14025 0.00069 0.00000 0.01303 0.01297 -1.12727 D16 -3.08710 0.00293 0.00000 0.04517 0.04455 -3.04255 D17 -0.70240 -0.00219 0.00000 -0.03068 -0.03019 -0.73259 D18 1.22417 0.00063 0.00000 0.01414 0.01420 1.23837 D19 1.18787 0.00041 0.00000 0.00818 0.00807 1.19594 D20 1.65178 0.00096 0.00000 0.01811 0.01800 1.66978 D21 0.97588 -0.00055 0.00000 0.00413 0.00447 0.98035 D22 -0.94736 -0.00007 0.00000 0.00304 0.00276 -0.94461 D23 1.61655 0.00067 0.00000 0.01470 0.01455 1.63110 D24 1.62170 0.00069 0.00000 0.01112 0.01110 1.63281 D25 1.20425 0.00081 0.00000 0.01917 0.01917 1.22341 D26 -0.22478 0.00298 0.00000 0.04388 0.04416 -0.18062 D27 -2.95786 -0.00303 0.00000 -0.04147 -0.04162 -2.99948 D28 -1.16776 0.00051 0.00000 0.01138 0.01124 -1.15652 D29 -1.16260 0.00053 0.00000 0.00780 0.00780 -1.15481 D30 -1.58006 0.00065 0.00000 0.01584 0.01586 -1.56420 D31 -3.00909 0.00283 0.00000 0.04055 0.04085 -2.96823 D32 0.54101 -0.00319 0.00000 -0.04479 -0.04493 0.49608 D33 -1.56836 0.00037 0.00000 0.00904 0.00915 -1.55921 D34 -1.60470 0.00016 0.00000 0.00308 0.00302 -1.60168 D35 -1.14058 0.00065 0.00000 0.01295 0.01289 -1.12769 D36 0.40414 0.00267 0.00000 0.04000 0.03942 0.44356 D37 2.78887 -0.00253 0.00000 -0.03596 -0.03542 2.75345 D38 1.22183 0.00071 0.00000 0.01442 0.01449 1.23632 D39 1.18549 0.00050 0.00000 0.00846 0.00836 1.19385 D40 1.64961 0.00099 0.00000 0.01833 0.01823 1.66783 D41 -3.08885 0.00301 0.00000 0.04538 0.04475 -3.04410 D42 -0.70413 -0.00219 0.00000 -0.03058 -0.03009 -0.73421 Item Value Threshold Converged? Maximum Force 0.008114 0.000450 NO RMS Force 0.002216 0.000300 NO Maximum Displacement 0.061659 0.001800 NO RMS Displacement 0.012769 0.001200 NO Predicted change in Energy=-5.074468D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414919 0.028550 -0.279545 2 1 0 1.807872 0.014984 -1.280961 3 6 0 1.075555 1.193264 0.274877 4 1 0 1.329223 2.128448 -0.179820 5 1 0 0.805508 1.256088 1.309017 6 6 0 0.876612 -1.222260 0.238533 7 1 0 1.282106 -2.120515 -0.211995 8 1 0 0.840099 -1.296407 1.315976 9 6 0 -1.415091 0.034040 0.278717 10 1 0 -1.808283 0.022085 1.280082 11 6 0 -1.070726 1.198014 -0.274531 12 1 0 -1.322440 2.133757 0.180200 13 1 0 -0.799442 1.260552 -1.308204 14 6 0 -0.881179 -1.219525 -0.238079 15 1 0 -1.290298 -2.115852 0.213275 16 1 0 -0.844729 -1.294643 -1.315214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075840 0.000000 3 C 1.333833 2.084530 0.000000 4 H 2.104010 2.430709 1.070357 0.000000 5 H 2.098037 3.041884 1.070662 1.803309 0.000000 6 C 1.456950 2.169535 2.423975 3.406922 2.700592 7 H 2.154225 2.445297 3.355718 4.249346 3.733908 8 H 2.152119 3.066010 2.708836 3.769122 2.552739 9 C 2.884552 3.580565 2.747204 3.482536 2.736052 10 H 3.580714 4.431204 3.270874 4.051175 2.890589 11 C 2.747017 3.270900 2.215490 2.575739 2.455861 12 H 3.483733 4.052535 2.577570 2.675997 2.563727 13 H 2.734843 2.889683 2.454849 2.560802 3.070135 14 C 2.613710 3.137294 3.148569 4.012255 3.371510 15 H 3.487053 4.046216 4.068330 5.003049 4.118621 16 H 2.815929 2.958477 3.522153 4.211025 4.014486 6 7 8 9 10 6 C 0.000000 7 H 1.083635 0.000000 8 H 1.080608 1.791430 0.000000 9 C 2.613772 3.486800 2.816359 0.000000 10 H 3.137177 4.045681 2.958655 1.075860 0.000000 11 C 3.148505 4.068460 3.521804 1.333982 2.084136 12 H 4.012739 5.003630 4.211008 2.104068 2.430008 13 H 3.371336 4.118997 4.014032 2.098017 3.041510 14 C 1.821262 2.343559 2.320301 1.457245 2.169316 15 H 2.344066 2.607325 2.534963 2.154505 2.444824 16 H 2.319996 2.534282 3.124389 2.152052 3.065579 11 12 13 14 15 11 C 0.000000 12 H 1.070399 0.000000 13 H 1.070507 1.803153 0.000000 14 C 2.425233 3.407957 2.702338 0.000000 15 H 3.356766 4.249859 3.735766 1.083744 0.000000 16 H 2.710615 3.770729 2.555606 1.080366 1.791423 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 1.414991 0.030848 -0.278837 2 1 0 1.808510 0.018340 -1.280044 3 6 0 1.072362 1.194662 0.275468 4 1 0 1.323886 2.130514 -0.179043 5 1 0 0.801605 1.256738 1.309467 6 6 0 0.879599 -1.221360 0.238886 7 1 0 1.287622 -2.118553 -0.211476 8 1 0 0.842701 -1.295660 1.316305 9 6 0 -1.415321 0.029089 0.277917 10 1 0 -1.809015 0.016076 1.279072 11 6 0 -1.073631 1.193969 -0.275084 12 1 0 -1.327973 2.129041 0.179565 13 1 0 -0.801957 1.257257 -1.308608 14 6 0 -0.877939 -1.223081 -0.238663 15 1 0 -1.285012 -2.120474 0.212424 16 1 0 -0.840724 -1.298045 -1.315783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5814923 4.0149654 2.4613629 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6820500644 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.636087472 A.U. after 11 cycles Convg = 0.3703D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D+01 2.66D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.33D-01 1.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.13D-03 2.26D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.61D-05 1.76D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-07 1.10D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-09 8.90D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.28D-12 4.85D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.29D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 58.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001702748 -0.003711032 -0.003973331 2 1 0.000635614 -0.000066204 0.000193912 3 6 0.033345327 0.002922838 0.011251557 4 1 0.001842760 0.002486531 -0.002096314 5 1 -0.003287408 -0.000213827 -0.000217320 6 6 -0.031092368 -0.003551211 -0.008256888 7 1 -0.000775665 0.002276708 0.002769570 8 1 0.001556645 -0.000180550 -0.001309341 9 6 0.001803540 -0.003718554 0.004179013 10 1 -0.000711241 -0.000078413 -0.000203582 11 6 -0.033448392 0.002783565 -0.011280629 12 1 -0.001747718 0.002456959 0.002134660 13 1 0.003284062 -0.000210963 0.000097026 14 6 0.031023658 -0.003332171 0.008372987 15 1 0.000825732 0.002354778 -0.002793800 16 1 -0.001551797 -0.000218453 0.001132480 ------------------------------------------------------------------- Cartesian Forces: Max 0.033448392 RMS 0.009942340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009021627 RMS 0.002432135 Search for a local minimum. Step number 7 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 -- analytic derivatives used. DE= 5.35D-03 DEPred=-5.07D-03 R=-1.05D+00 Trust test=-1.05D+00 RLast= 3.65D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00816097 RMS(Int)= 0.00009753 Iteration 2 RMS(Cart)= 0.00006451 RMS(Int)= 0.00007208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00005 0.00000 0.00029 0.00029 2.03333 R2 2.52058 0.00487 0.00000 0.02700 0.02701 2.54758 R3 2.75324 0.00270 0.00000 0.01496 0.01493 2.76817 R4 2.02268 0.00050 0.00000 0.00275 0.00274 2.02542 R5 2.02326 0.00001 0.00000 0.00004 0.00005 2.02331 R6 4.18667 0.00871 0.00000 0.04829 0.04835 4.23502 R7 4.87090 0.00609 0.00000 0.03377 0.03379 4.90469 R8 4.63899 0.00318 0.00000 0.01764 0.01764 4.65664 R9 4.86744 0.00617 0.00000 0.03421 0.03423 4.90167 R10 4.64090 0.00315 0.00000 0.01745 0.01746 4.65836 R11 2.04777 0.00002 0.00000 0.00014 0.00018 2.04795 R12 2.04205 0.00068 0.00000 0.00375 0.00378 2.04583 R13 3.44169 -0.00902 0.00000 -0.05000 -0.05007 3.39161 R14 4.42964 -0.00531 0.00000 -0.02942 -0.02944 4.40020 R15 4.38416 -0.00399 0.00000 -0.02210 -0.02212 4.36203 R16 4.42868 -0.00523 0.00000 -0.02901 -0.02903 4.39965 R17 4.38473 -0.00404 0.00000 -0.02239 -0.02242 4.36232 R18 2.03308 0.00007 0.00000 0.00040 0.00040 2.03348 R19 2.52086 0.00479 0.00000 0.02656 0.02657 2.54743 R20 2.75379 0.00260 0.00000 0.01443 0.01440 2.76820 R21 2.02276 0.00051 0.00000 0.00280 0.00278 2.02555 R22 2.02296 0.00011 0.00000 0.00058 0.00059 2.02356 R23 2.04798 0.00000 0.00000 -0.00001 0.00003 2.04801 R24 2.04160 0.00081 0.00000 0.00446 0.00449 2.04609 A1 2.08386 0.00030 0.00000 0.00166 0.00164 2.08550 A2 2.04330 -0.00057 0.00000 -0.00314 -0.00313 2.04018 A3 2.10348 0.00038 0.00000 0.00208 0.00208 2.10557 A4 2.12476 0.00113 0.00000 0.00626 0.00609 2.13084 A5 2.11401 0.00039 0.00000 0.00213 0.00190 2.11592 A6 1.71659 -0.00199 0.00000 -0.01104 -0.01098 1.70561 A7 2.14129 -0.00238 0.00000 -0.01317 -0.01311 2.12818 A8 1.52099 -0.00155 0.00000 -0.00861 -0.00853 1.51246 A9 2.00295 0.00023 0.00000 0.00128 0.00111 2.00406 A10 1.45663 -0.00096 0.00000 -0.00534 -0.00532 1.45131 A11 1.45364 -0.00091 0.00000 -0.00504 -0.00505 1.44859 A12 1.34838 -0.00220 0.00000 -0.01217 -0.01218 1.33620 A13 2.01377 -0.00289 0.00000 -0.01601 -0.01604 1.99773 A14 0.73136 -0.00062 0.00000 -0.00342 -0.00345 0.72791 A15 2.01036 -0.00174 0.00000 -0.00963 -0.00974 2.00062 A16 2.01080 -0.00172 0.00000 -0.00953 -0.00964 2.00116 A17 1.83615 0.00165 0.00000 0.00917 0.00910 1.84526 A18 2.29829 0.00201 0.00000 0.01114 0.01107 2.30936 A19 1.63361 0.00119 0.00000 0.00662 0.00658 1.64019 A20 1.95013 -0.00109 0.00000 -0.00602 -0.00627 1.94387 A21 1.59624 0.00165 0.00000 0.00914 0.00919 1.60542 A22 1.54413 0.00146 0.00000 0.00811 0.00815 1.55228 A23 1.52413 0.00193 0.00000 0.01070 0.01073 1.53486 A24 2.26601 0.00270 0.00000 0.01498 0.01500 2.28100 A25 0.78838 0.00073 0.00000 0.00404 0.00401 0.79239 A26 2.08295 0.00037 0.00000 0.00204 0.00203 2.08498 A27 2.04252 -0.00053 0.00000 -0.00293 -0.00292 2.03961 A28 2.10474 0.00028 0.00000 0.00156 0.00156 2.10630 A29 1.71668 -0.00193 0.00000 -0.01069 -0.01062 1.70605 A30 0.73162 -0.00064 0.00000 -0.00354 -0.00357 0.72805 A31 2.14180 -0.00233 0.00000 -0.01289 -0.01283 2.12897 A32 1.45826 -0.00100 0.00000 -0.00556 -0.00554 1.45272 A33 1.34722 -0.00220 0.00000 -0.01218 -0.01220 1.33502 A34 1.52121 -0.00150 0.00000 -0.00833 -0.00825 1.51296 A35 1.45560 -0.00094 0.00000 -0.00521 -0.00522 1.45038 A36 2.01267 -0.00291 0.00000 -0.01613 -0.01616 1.99651 A37 2.12456 0.00111 0.00000 0.00617 0.00600 2.13056 A38 2.11397 0.00042 0.00000 0.00231 0.00208 2.11605 A39 2.00284 0.00022 0.00000 0.00122 0.00104 2.00389 A40 1.83599 0.00174 0.00000 0.00967 0.00960 1.84560 A41 0.78843 0.00072 0.00000 0.00396 0.00393 0.79235 A42 2.29825 0.00210 0.00000 0.01161 0.01154 2.30979 A43 1.59666 0.00162 0.00000 0.00897 0.00902 1.60568 A44 1.52400 0.00190 0.00000 0.01050 0.01053 1.53453 A45 1.63361 0.00126 0.00000 0.00698 0.00693 1.64054 A46 1.54449 0.00147 0.00000 0.00813 0.00818 1.55267 A47 2.26585 0.00265 0.00000 0.01471 0.01473 2.28058 A48 2.01026 -0.00178 0.00000 -0.00986 -0.00997 2.00029 A49 2.01059 -0.00168 0.00000 -0.00930 -0.00941 2.00118 A50 1.95030 -0.00112 0.00000 -0.00619 -0.00644 1.94386 D1 -0.17846 0.00327 0.00000 0.01813 0.01817 -0.16029 D2 -2.99863 -0.00335 0.00000 -0.01859 -0.01860 -3.01723 D3 1.63085 0.00085 0.00000 0.00471 0.00467 1.63552 D4 1.63239 0.00093 0.00000 0.00513 0.00509 1.63748 D5 1.22308 0.00103 0.00000 0.00569 0.00567 1.22875 D6 -2.96761 0.00303 0.00000 0.01681 0.01685 -2.95076 D7 0.49541 -0.00359 0.00000 -0.01991 -0.01992 0.47549 D8 -1.15830 0.00061 0.00000 0.00339 0.00335 -1.15495 D9 -1.15675 0.00069 0.00000 0.00381 0.00377 -1.15298 D10 -1.56606 0.00079 0.00000 0.00437 0.00435 -1.56171 D11 0.44358 0.00278 0.00000 0.01541 0.01530 0.45888 D12 2.75354 -0.00257 0.00000 -0.01425 -0.01416 2.73938 D13 -1.55869 0.00038 0.00000 0.00211 0.00210 -1.55658 D14 -1.60111 0.00022 0.00000 0.00120 0.00119 -1.59992 D15 -1.12727 0.00071 0.00000 0.00393 0.00391 -1.12337 D16 -3.04255 0.00318 0.00000 0.01761 0.01749 -3.02506 D17 -0.73259 -0.00217 0.00000 -0.01205 -0.01197 -0.74456 D18 1.23837 0.00078 0.00000 0.00431 0.00429 1.24266 D19 1.19594 0.00061 0.00000 0.00340 0.00338 1.19932 D20 1.66978 0.00111 0.00000 0.00613 0.00610 1.67588 D21 0.98035 -0.00052 0.00000 -0.00290 -0.00288 0.97748 D22 -0.94461 -0.00023 0.00000 -0.00130 -0.00132 -0.94593 D23 1.63110 0.00085 0.00000 0.00471 0.00468 1.63578 D24 1.63281 0.00092 0.00000 0.00507 0.00504 1.63785 D25 1.22341 0.00105 0.00000 0.00584 0.00582 1.22923 D26 -0.18062 0.00329 0.00000 0.01826 0.01830 -0.16232 D27 -2.99948 -0.00331 0.00000 -0.01835 -0.01837 -3.01785 D28 -1.15652 0.00057 0.00000 0.00314 0.00310 -1.15342 D29 -1.15481 0.00063 0.00000 0.00350 0.00346 -1.15134 D30 -1.56420 0.00077 0.00000 0.00426 0.00424 -1.55996 D31 -2.96823 0.00301 0.00000 0.01668 0.01672 -2.95151 D32 0.49608 -0.00360 0.00000 -0.01993 -0.01994 0.47614 D33 -1.55921 0.00039 0.00000 0.00217 0.00216 -1.55704 D34 -1.60168 0.00024 0.00000 0.00131 0.00130 -1.60038 D35 -1.12769 0.00068 0.00000 0.00377 0.00375 -1.12394 D36 0.44356 0.00278 0.00000 0.01543 0.01531 0.45887 D37 2.75345 -0.00261 0.00000 -0.01448 -0.01439 2.73905 D38 1.23632 0.00084 0.00000 0.00466 0.00464 1.24096 D39 1.19385 0.00069 0.00000 0.00380 0.00378 1.19763 D40 1.66783 0.00113 0.00000 0.00626 0.00623 1.67406 D41 -3.04410 0.00323 0.00000 0.01791 0.01779 -3.02631 D42 -0.73421 -0.00216 0.00000 -0.01200 -0.01191 -0.74613 Item Value Threshold Converged? Maximum Force 0.009022 0.000450 NO RMS Force 0.002432 0.000300 NO Maximum Displacement 0.023880 0.001800 NO RMS Displacement 0.008132 0.001200 NO Predicted change in Energy=-2.275642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417213 0.023667 -0.282740 2 1 0 1.810691 0.005797 -1.284048 3 6 0 1.087545 1.203623 0.279806 4 1 0 1.335409 2.141084 -0.176810 5 1 0 0.801129 1.266978 1.309526 6 6 0 0.864061 -1.230325 0.234294 7 1 0 1.279172 -2.125633 -0.213562 8 1 0 0.842233 -1.303036 1.314237 9 6 0 -1.417446 0.029148 0.282171 10 1 0 -1.811417 0.012800 1.283392 11 6 0 -1.082637 1.208027 -0.279396 12 1 0 -1.328544 2.146137 0.177102 13 1 0 -0.794912 1.270950 -1.308915 14 6 0 -0.868603 -1.227220 -0.233725 15 1 0 -1.287453 -2.120519 0.214733 16 1 0 -0.846733 -1.300899 -1.313736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 C 1.348124 2.098421 0.000000 4 H 2.121643 2.451800 1.071806 0.000000 5 H 2.112036 3.055556 1.070687 1.805190 0.000000 6 C 1.464854 2.174734 2.444611 3.428932 2.719671 7 H 2.154838 2.443654 3.371065 4.267246 3.749417 8 H 2.154317 3.066275 2.722787 3.785289 2.570348 9 C 2.890406 3.588099 2.766654 3.499878 2.740393 10 H 3.588446 4.439760 3.290779 4.069926 2.898110 11 C 2.766220 3.290293 2.241074 2.593851 2.465100 12 H 3.500788 4.070726 2.595451 2.687364 2.567257 13 H 2.739023 2.896618 2.464186 2.564579 3.066528 14 C 2.606161 3.130835 3.162155 4.025715 3.375004 15 H 3.487152 4.045499 4.085924 5.019360 4.127455 16 H 2.818311 2.961459 3.543084 4.231028 4.023798 6 7 8 9 10 6 C 0.000000 7 H 1.083728 0.000000 8 H 1.082608 1.789344 0.000000 9 C 2.606500 3.487202 2.818869 0.000000 10 H 3.131159 4.045431 2.962133 1.076069 0.000000 11 C 3.162131 4.086045 3.542630 1.348039 2.098093 12 H 4.026325 5.020042 4.231093 2.121458 2.451157 13 H 3.374917 4.127759 4.023254 2.112149 3.055533 14 C 1.794764 2.328195 2.308439 1.464867 2.174441 15 H 2.328485 2.602120 2.532341 2.154649 2.442872 16 H 2.308288 2.531806 3.123916 2.154451 3.066186 11 12 13 14 15 11 C 0.000000 12 H 1.071873 0.000000 13 H 1.070819 1.805260 0.000000 14 C 2.445061 3.429265 2.720720 0.000000 15 H 3.371251 4.267020 3.750488 1.083759 0.000000 16 H 2.724009 3.786397 2.572376 1.082743 1.789477 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 1.417659 0.026462 -0.280236 2 1 0 1.813015 0.009635 -1.280822 3 6 0 1.084011 1.205558 0.281769 4 1 0 1.330367 2.143662 -0.174342 5 1 0 0.795550 1.268136 1.310965 6 6 0 0.866698 -1.228940 0.235716 7 1 0 1.284866 -2.123180 -0.211427 8 1 0 0.843072 -1.301768 1.315613 9 6 0 -1.418035 0.024823 0.279478 10 1 0 -1.813799 0.007431 1.279975 11 6 0 -1.085146 1.204568 -0.281410 12 1 0 -1.334235 2.142033 0.174687 13 1 0 -0.795693 1.268270 -1.310396 14 6 0 -0.865108 -1.230139 -0.235478 15 1 0 -1.282545 -2.124509 0.212163 16 1 0 -0.841074 -1.303700 -1.315451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5258917 4.0036838 2.4427903 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8395831717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.639174333 A.U. after 11 cycles Convg = 0.3183D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D+01 2.68D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-01 1.92D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-03 2.38D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-05 1.75D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-07 1.13D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-09 9.14D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-12 5.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-14 2.54D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 58.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.006293915 0.011515250 0.004172250 2 1 0.000645778 0.000662519 0.000517272 3 6 0.035590171 -0.013634312 0.002596941 4 1 0.002598279 0.000836574 -0.001936278 5 1 -0.002491039 -0.000758842 -0.000401223 6 6 -0.029029618 -0.000445536 -0.006643300 7 1 -0.001005777 0.002041196 0.002513183 8 1 0.001130826 -0.000217083 -0.002435407 9 6 0.006425915 0.011403639 -0.003871229 10 1 -0.000689341 0.000664577 -0.000570878 11 6 -0.035698995 -0.013399638 -0.002861150 12 1 -0.002503890 0.000813589 0.001944652 13 1 0.002426117 -0.000778689 0.000496973 14 6 0.028997682 -0.000530859 0.006483962 15 1 0.001041486 0.002041065 -0.002531450 16 1 -0.001143679 -0.000213447 0.002525684 ------------------------------------------------------------------- Cartesian Forces: Max 0.035698995 RMS 0.010351873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015258067 RMS 0.002989603 Search for a local minimum. Step number 8 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 -- analytic derivatives used. ITU= 0 -1 0 0 0 0 0 0 Use linear search instead of GDIIS. Quintic linear search produced a step of -0.71093. Iteration 1 RMS(Cart)= 0.01174412 RMS(Int)= 0.00019340 Iteration 2 RMS(Cart)= 0.00012417 RMS(Int)= 0.00004826 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 -0.00026 -0.00022 0.00000 -0.00022 2.03311 R2 2.54758 -0.01526 -0.06744 0.00000 -0.06745 2.48014 R3 2.76817 -0.00046 0.02654 0.00000 0.02654 2.79471 R4 2.02542 -0.00086 -0.00702 0.00000 -0.00705 2.01837 R5 2.02331 0.00028 -0.00319 0.00000 -0.00321 2.02010 R6 4.23502 0.00879 0.05439 0.00000 0.05443 4.28944 R7 4.90469 0.00616 0.01742 0.00000 0.01743 4.92212 R8 4.65664 0.00271 0.01473 0.00000 0.01473 4.67137 R9 4.90167 0.00621 0.01660 0.00000 0.01661 4.91827 R10 4.65836 0.00272 0.01502 0.00000 0.01502 4.67338 R11 2.04795 0.00044 0.00517 0.00000 0.00515 2.05310 R12 2.04583 -0.00074 0.00085 0.00000 0.00082 2.04665 R13 3.39161 -0.00854 -0.05177 0.00000 -0.05182 3.33979 R14 4.40020 -0.00529 -0.02683 0.00000 -0.02682 4.37338 R15 4.36203 -0.00377 -0.00511 0.00000 -0.00509 4.35694 R16 4.39965 -0.00527 -0.02720 0.00000 -0.02719 4.37246 R17 4.36232 -0.00374 -0.00483 0.00000 -0.00481 4.35751 R18 2.03348 -0.00029 -0.00029 0.00000 -0.00029 2.03318 R19 2.54743 -0.01511 -0.06710 0.00000 -0.06710 2.48032 R20 2.76820 -0.00042 0.02708 0.00000 0.02708 2.79528 R21 2.02555 -0.00088 -0.00707 0.00000 -0.00709 2.01846 R22 2.02356 0.00020 -0.00367 0.00000 -0.00369 2.01987 R23 2.04801 0.00044 0.00534 0.00000 0.00532 2.05333 R24 2.04609 -0.00080 0.00019 0.00000 0.00016 2.04625 A1 2.08550 0.00019 0.00585 0.00000 0.00585 2.09135 A2 2.04018 0.00014 -0.00463 0.00000 -0.00463 2.03555 A3 2.10557 -0.00027 -0.00259 0.00000 -0.00258 2.10298 A4 2.13084 -0.00026 0.00655 0.00000 0.00666 2.13750 A5 2.11592 0.00048 0.00767 0.00000 0.00777 2.12368 A6 1.70561 -0.00099 -0.00430 0.00000 -0.00430 1.70131 A7 2.12818 -0.00171 -0.00671 0.00000 -0.00667 2.12151 A8 1.51246 -0.00158 -0.00576 0.00000 -0.00575 1.50671 A9 2.00406 0.00104 -0.00507 0.00000 -0.00492 1.99913 A10 1.45131 -0.00056 -0.02018 0.00000 -0.02022 1.43109 A11 1.44859 -0.00011 -0.01075 0.00000 -0.01078 1.43781 A12 1.33620 -0.00187 -0.01199 0.00000 -0.01203 1.32417 A13 1.99773 -0.00303 -0.02019 0.00000 -0.02019 1.97754 A14 0.72791 -0.00063 -0.00582 0.00000 -0.00580 0.72211 A15 2.00062 -0.00142 -0.01317 0.00000 -0.01310 1.98752 A16 2.00116 -0.00172 -0.01196 0.00000 -0.01184 1.98931 A17 1.84526 0.00104 0.00640 0.00000 0.00640 1.85166 A18 2.30936 0.00151 0.00868 0.00000 0.00870 2.31806 A19 1.64019 0.00133 0.01065 0.00000 0.01062 1.65081 A20 1.94387 -0.00110 -0.01121 0.00000 -0.01104 1.93282 A21 1.60542 0.00166 0.01558 0.00000 0.01555 1.62098 A22 1.55228 0.00088 0.00598 0.00000 0.00597 1.55825 A23 1.53486 0.00186 0.01755 0.00000 0.01752 1.55238 A24 2.28100 0.00264 0.02274 0.00000 0.02277 2.30377 A25 0.79239 0.00047 0.00105 0.00000 0.00109 0.79348 A26 2.08498 0.00024 0.00540 0.00000 0.00539 2.09037 A27 2.03961 0.00018 -0.00493 0.00000 -0.00492 2.03468 A28 2.10630 -0.00035 -0.00194 0.00000 -0.00194 2.10436 A29 1.70605 -0.00100 -0.00468 0.00000 -0.00468 1.70137 A30 0.72805 -0.00062 -0.00568 0.00000 -0.00567 0.72238 A31 2.12897 -0.00172 -0.00700 0.00000 -0.00696 2.12201 A32 1.45272 -0.00057 -0.01979 0.00000 -0.01983 1.43289 A33 1.33502 -0.00186 -0.01204 0.00000 -0.01207 1.32295 A34 1.51296 -0.00159 -0.00609 0.00000 -0.00608 1.50688 A35 1.45038 -0.00013 -0.01040 0.00000 -0.01043 1.43995 A36 1.99651 -0.00300 -0.02014 0.00000 -0.02014 1.97637 A37 2.13056 -0.00024 0.00662 0.00000 0.00673 2.13728 A38 2.11605 0.00048 0.00755 0.00000 0.00764 2.12369 A39 2.00389 0.00104 -0.00497 0.00000 -0.00482 1.99906 A40 1.84560 0.00104 0.00598 0.00000 0.00598 1.85158 A41 0.79235 0.00049 0.00110 0.00000 0.00115 0.79350 A42 2.30979 0.00151 0.00829 0.00000 0.00831 2.31810 A43 1.60568 0.00165 0.01572 0.00000 0.01570 1.62138 A44 1.53453 0.00186 0.01775 0.00000 0.01772 1.55225 A45 1.64054 0.00132 0.01039 0.00000 0.01035 1.65089 A46 1.55267 0.00087 0.00593 0.00000 0.00592 1.55860 A47 2.28058 0.00266 0.02298 0.00000 0.02301 2.30359 A48 2.00029 -0.00140 -0.01299 0.00000 -0.01292 1.98736 A49 2.00118 -0.00171 -0.01220 0.00000 -0.01209 1.98909 A50 1.94386 -0.00112 -0.01102 0.00000 -0.01086 1.93300 D1 -0.16029 0.00307 0.02385 0.00000 0.02381 -0.13648 D2 -3.01723 -0.00257 -0.02020 0.00000 -0.02016 -3.03739 D3 1.63552 0.00137 0.00221 0.00000 0.00221 1.63773 D4 1.63748 0.00073 -0.00479 0.00000 -0.00480 1.63268 D5 1.22875 0.00196 0.00594 0.00000 0.00591 1.23467 D6 -2.95076 0.00284 0.02920 0.00000 0.02916 -2.92160 D7 0.47549 -0.00279 -0.01485 0.00000 -0.01482 0.46067 D8 -1.15495 0.00115 0.00756 0.00000 0.00756 -1.14739 D9 -1.15298 0.00050 0.00057 0.00000 0.00054 -1.15244 D10 -1.56171 0.00173 0.01129 0.00000 0.01126 -1.55045 D11 0.45888 0.00274 0.02006 0.00000 0.02013 0.47901 D12 2.73938 -0.00203 -0.01976 0.00000 -0.01983 2.71955 D13 -1.55658 0.00116 0.01054 0.00000 0.01048 -1.54610 D14 -1.59992 0.00024 0.00188 0.00000 0.00190 -1.59802 D15 -1.12337 0.00126 0.00984 0.00000 0.00985 -1.11352 D16 -3.02506 0.00297 0.01691 0.00000 0.01698 -3.00808 D17 -0.74456 -0.00180 -0.02292 0.00000 -0.02298 -0.76754 D18 1.24266 0.00140 0.00738 0.00000 0.00733 1.24999 D19 1.19932 0.00047 -0.00127 0.00000 -0.00125 1.19807 D20 1.67588 0.00150 0.00668 0.00000 0.00669 1.68257 D21 0.97748 0.00199 0.01261 0.00000 0.01255 0.99003 D22 -0.94593 0.00093 0.00632 0.00000 0.00636 -0.93957 D23 1.63578 0.00138 0.00221 0.00000 0.00222 1.63800 D24 1.63785 0.00074 -0.00476 0.00000 -0.00477 1.63308 D25 1.22923 0.00195 0.00582 0.00000 0.00580 1.23504 D26 -0.16232 0.00310 0.02352 0.00000 0.02348 -0.13884 D27 -3.01785 -0.00254 -0.02050 0.00000 -0.02046 -3.03831 D28 -1.15342 0.00113 0.00796 0.00000 0.00795 -1.14546 D29 -1.15134 0.00049 0.00099 0.00000 0.00096 -1.15038 D30 -1.55996 0.00170 0.01157 0.00000 0.01153 -1.54843 D31 -2.95151 0.00285 0.02926 0.00000 0.02921 -2.92230 D32 0.47614 -0.00280 -0.01476 0.00000 -0.01473 0.46141 D33 -1.55704 0.00116 0.01046 0.00000 0.01040 -1.54664 D34 -1.60038 0.00023 0.00176 0.00000 0.00178 -1.59860 D35 -1.12394 0.00127 0.00996 0.00000 0.00997 -1.11397 D36 0.45887 0.00273 0.02002 0.00000 0.02009 0.47895 D37 2.73905 -0.00204 -0.01958 0.00000 -0.01964 2.71942 D38 1.24096 0.00143 0.00689 0.00000 0.00684 1.24780 D39 1.19763 0.00049 -0.00180 0.00000 -0.00179 1.19584 D40 1.67406 0.00153 0.00639 0.00000 0.00641 1.68047 D41 -3.02631 0.00299 0.01646 0.00000 0.01653 -3.00979 D42 -0.74613 -0.00178 -0.02314 0.00000 -0.02320 -0.76933 Item Value Threshold Converged? Maximum Force 0.015258 0.000450 NO RMS Force 0.002990 0.000300 NO Maximum Displacement 0.035790 0.001800 NO RMS Displacement 0.011802 0.001200 NO Predicted change in Energy=-8.110082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417909 0.040752 -0.277211 2 1 0 1.808878 0.023186 -1.279382 3 6 0 1.102212 1.186173 0.280307 4 1 0 1.329025 2.126323 -0.172973 5 1 0 0.800864 1.248039 1.304074 6 6 0 0.849689 -1.224954 0.234892 7 1 0 1.280534 -2.114614 -0.215946 8 1 0 0.851555 -1.303028 1.315114 9 6 0 -1.418032 0.046319 0.276263 10 1 0 -1.809275 0.030341 1.278393 11 6 0 -1.097421 1.191103 -0.279984 12 1 0 -1.322442 2.131666 0.173440 13 1 0 -0.794782 1.252709 -1.303258 14 6 0 -0.854206 -1.222283 -0.234403 15 1 0 -1.288671 -2.109867 0.217347 16 1 0 -0.856130 -1.301285 -1.314343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075877 0.000000 3 C 1.312433 2.069915 0.000000 4 H 2.090065 2.424373 1.068078 0.000000 5 H 2.082967 3.031601 1.068989 1.797778 0.000000 6 C 1.478897 2.184244 2.424740 3.409864 2.694667 7 H 2.160609 2.445452 3.342643 4.241433 3.721288 8 H 2.159167 3.067038 2.707356 3.768665 2.551595 9 C 2.889451 3.582389 2.766029 3.474846 2.724707 10 H 3.582559 4.430947 3.287686 4.043332 2.880325 11 C 2.765900 3.287766 2.269876 2.602639 2.473049 12 H 3.476282 4.044941 2.604674 2.674006 2.562725 13 H 2.723530 2.879469 2.471982 2.559551 3.056843 14 C 2.599923 3.120127 3.145340 3.997929 3.347934 15 H 3.492181 4.047829 4.072366 4.994997 4.101545 16 H 2.836893 2.976191 3.544780 4.222100 4.012580 6 7 8 9 10 6 C 0.000000 7 H 1.086453 0.000000 8 H 1.083041 1.785172 0.000000 9 C 2.600077 3.492014 2.837423 0.000000 10 H 3.120055 4.047321 2.976447 1.075914 0.000000 11 C 3.145420 4.072658 3.544508 1.312530 2.069455 12 H 3.998603 4.995799 4.222180 2.090068 2.423529 13 H 3.347985 4.102201 4.012243 2.082956 3.031221 14 C 1.767343 2.313809 2.305893 1.479199 2.183982 15 H 2.314295 2.605491 2.537055 2.160866 2.444860 16 H 2.305596 2.536398 3.135321 2.159120 3.066594 11 12 13 14 15 11 C 0.000000 12 H 1.068122 0.000000 13 H 1.068867 1.797673 0.000000 14 C 2.426039 3.410947 2.696585 0.000000 15 H 3.343698 4.241894 3.723316 1.086574 0.000000 16 H 2.709266 3.770425 2.554755 1.082828 1.785209 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 1.417385 0.043456 -0.279192 2 1 0 1.807030 0.027218 -1.281901 3 6 0 1.098775 1.187816 0.278847 4 1 0 1.321943 2.128723 -0.174673 5 1 0 0.798637 1.248640 1.303032 6 6 0 0.853938 -1.224106 0.233595 7 1 0 1.287020 -2.112346 -0.217903 8 1 0 0.857540 -1.302252 1.313807 9 6 0 -1.417796 0.039869 0.278179 10 1 0 -1.807608 0.022563 1.280844 11 6 0 -1.101631 1.185719 -0.278421 12 1 0 -1.329049 2.125521 0.175384 13 1 0 -0.800597 1.248370 -1.302105 14 6 0 -0.850600 -1.226877 -0.233359 15 1 0 -1.281590 -2.115885 0.218920 16 1 0 -0.853754 -1.305807 -1.313301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5956006 4.0005199 2.4588676 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8995585614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.641969258 A.U. after 11 cycles Convg = 0.2428D-08 -V/T = 2.0012 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D+01 2.52D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-03 2.31D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-05 1.72D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.04D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.51D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-14 2.46D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 56.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001564445 -0.022654356 -0.011343579 2 1 0.001031237 -0.000240090 0.000247904 3 6 0.031200068 0.018321016 0.019395378 4 1 0.003832007 0.003902393 -0.002699110 5 1 -0.003726764 -0.000463490 0.000879982 6 6 -0.027304923 -0.001946745 -0.010451301 7 1 -0.001851883 0.002930082 0.003188896 8 1 -0.000202896 0.000112250 -0.002240646 9 6 0.001583573 -0.022691699 0.011598270 10 1 -0.001114675 -0.000254051 -0.000269116 11 6 -0.031227449 0.018226435 -0.019459594 12 1 -0.003726271 0.003876322 0.002731524 13 1 0.003720399 -0.000462584 -0.000973742 14 6 0.027239757 -0.001729813 0.010529953 15 1 0.001910173 0.003007879 -0.003220453 16 1 0.000202092 0.000066451 0.002085637 ------------------------------------------------------------------- Cartesian Forces: Max 0.031227449 RMS 0.011675108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022898807 RMS 0.003899679 Search for a local minimum. Step number 9 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 -- analytic derivatives used. ITU= 0 0 -1 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00319 0.00471 0.00550 0.00789 0.01479 Eigenvalues --- 0.01507 0.01656 0.01872 0.01904 0.02210 Eigenvalues --- 0.02357 0.02937 0.03426 0.03647 0.04073 Eigenvalues --- 0.05184 0.06918 0.08097 0.08854 0.09495 Eigenvalues --- 0.10225 0.10772 0.11029 0.11130 0.13128 Eigenvalues --- 0.13326 0.14245 0.15513 0.25223 0.28609 Eigenvalues --- 0.29928 0.30620 0.31352 0.32228 0.32912 Eigenvalues --- 0.34210 0.36188 0.37573 0.38958 0.39063 Eigenvalues --- 0.68753 0.71787 RFO step: Lambda=-2.20059307D-02 EMin= 3.19214370D-03 Quintic linear search produced a step of 0.00007. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.193 Iteration 1 RMS(Cart)= 0.00716988 RMS(Int)= 0.00007512 Iteration 2 RMS(Cart)= 0.00006353 RMS(Int)= 0.00004924 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 0.00015 0.00000 0.00003 0.00003 2.03315 R2 2.48014 0.02290 0.00000 0.00197 0.00198 2.48212 R3 2.79471 0.00005 0.00000 0.00801 0.00800 2.80271 R4 2.01837 0.00222 0.00000 0.00091 0.00088 2.01925 R5 2.02010 0.00052 0.00000 0.00041 0.00041 2.02051 R6 4.28944 0.00815 0.00000 0.06246 0.06246 4.35190 R7 4.92212 0.00709 0.00000 0.05841 0.05846 4.98058 R8 4.67137 0.00394 0.00000 0.02609 0.02608 4.69745 R9 4.91827 0.00717 0.00000 0.05866 0.05870 4.97698 R10 4.67338 0.00392 0.00000 0.02603 0.02602 4.69940 R11 2.05310 -0.00114 0.00000 -0.00005 -0.00005 2.05305 R12 2.04665 0.00130 0.00000 0.00088 0.00089 2.04754 R13 3.33979 -0.00842 0.00000 -0.04972 -0.04975 3.29005 R14 4.37338 -0.00540 0.00000 -0.03389 -0.03388 4.33950 R15 4.35694 -0.00543 0.00000 -0.03021 -0.03022 4.32672 R16 4.37246 -0.00533 0.00000 -0.03375 -0.03375 4.33872 R17 4.35751 -0.00548 0.00000 -0.03027 -0.03028 4.32723 R18 2.03318 0.00016 0.00000 0.00002 0.00002 2.03321 R19 2.48032 0.02287 0.00000 0.00195 0.00196 2.48228 R20 2.79528 -0.00003 0.00000 0.00795 0.00793 2.80321 R21 2.01846 0.00223 0.00000 0.00090 0.00087 2.01932 R22 2.01987 0.00060 0.00000 0.00045 0.00045 2.02032 R23 2.05333 -0.00117 0.00000 -0.00009 -0.00009 2.05324 R24 2.04625 0.00141 0.00000 0.00095 0.00096 2.04721 A1 2.09135 0.00003 0.00000 0.00071 0.00069 2.09203 A2 2.03555 -0.00048 0.00000 -0.00079 -0.00081 2.03474 A3 2.10298 0.00067 0.00000 0.00217 0.00220 2.10518 A4 2.13750 0.00144 0.00000 0.00174 0.00161 2.13911 A5 2.12368 -0.00046 0.00000 0.00116 0.00096 2.12464 A6 1.70131 -0.00307 0.00000 -0.01201 -0.01201 1.68929 A7 2.12151 -0.00317 0.00000 -0.01713 -0.01707 2.10444 A8 1.50671 -0.00184 0.00000 -0.00949 -0.00945 1.49726 A9 1.99913 0.00036 0.00000 0.00350 0.00338 2.00251 A10 1.43109 -0.00011 0.00000 0.00463 0.00463 1.43572 A11 1.43781 -0.00114 0.00000 0.00159 0.00155 1.43936 A12 1.32417 -0.00232 0.00000 -0.01341 -0.01347 1.31070 A13 1.97754 -0.00233 0.00000 -0.01923 -0.01924 1.95830 A14 0.72211 -0.00030 0.00000 -0.00602 -0.00603 0.71608 A15 1.98752 -0.00199 0.00000 -0.00699 -0.00707 1.98045 A16 1.98931 -0.00155 0.00000 -0.00787 -0.00793 1.98138 A17 1.85166 0.00251 0.00000 0.00852 0.00851 1.86016 A18 2.31806 0.00266 0.00000 0.01151 0.01151 2.32957 A19 1.65081 0.00102 0.00000 0.00538 0.00536 1.65617 A20 1.93282 -0.00095 0.00000 -0.00606 -0.00619 1.92663 A21 1.62098 0.00100 0.00000 0.00403 0.00404 1.62502 A22 1.55825 0.00201 0.00000 0.00600 0.00602 1.56427 A23 1.55238 0.00144 0.00000 0.00752 0.00752 1.55991 A24 2.30377 0.00182 0.00000 0.01163 0.01164 2.31542 A25 0.79348 0.00080 0.00000 0.00456 0.00456 0.79804 A26 2.09037 0.00011 0.00000 0.00085 0.00082 2.09119 A27 2.03468 -0.00043 0.00000 -0.00068 -0.00070 2.03399 A28 2.10436 0.00055 0.00000 0.00199 0.00202 2.10638 A29 1.70137 -0.00300 0.00000 -0.01196 -0.01196 1.68941 A30 0.72238 -0.00032 0.00000 -0.00603 -0.00605 0.71633 A31 2.12201 -0.00312 0.00000 -0.01711 -0.01706 2.10495 A32 1.43289 -0.00015 0.00000 0.00452 0.00452 1.43741 A33 1.32295 -0.00232 0.00000 -0.01337 -0.01343 1.30951 A34 1.50688 -0.00179 0.00000 -0.00947 -0.00942 1.49745 A35 1.43995 -0.00117 0.00000 0.00147 0.00143 1.44138 A36 1.97637 -0.00235 0.00000 -0.01919 -0.01921 1.95716 A37 2.13728 0.00143 0.00000 0.00177 0.00164 2.13892 A38 2.12369 -0.00043 0.00000 0.00118 0.00098 2.12467 A39 1.99906 0.00034 0.00000 0.00350 0.00338 2.00244 A40 1.85158 0.00259 0.00000 0.00859 0.00858 1.86016 A41 0.79350 0.00079 0.00000 0.00456 0.00456 0.79806 A42 2.31810 0.00274 0.00000 0.01157 0.01156 2.32967 A43 1.62138 0.00097 0.00000 0.00397 0.00398 1.62536 A44 1.55225 0.00140 0.00000 0.00751 0.00751 1.55977 A45 1.65089 0.00108 0.00000 0.00542 0.00540 1.65629 A46 1.55860 0.00202 0.00000 0.00597 0.00598 1.56458 A47 2.30359 0.00178 0.00000 0.01162 0.01164 2.31523 A48 1.98736 -0.00203 0.00000 -0.00699 -0.00707 1.98029 A49 1.98909 -0.00151 0.00000 -0.00783 -0.00790 1.98120 A50 1.93300 -0.00099 0.00000 -0.00611 -0.00624 1.92677 D1 -0.13648 0.00310 0.00000 0.01723 0.01725 -0.11923 D2 -3.03739 -0.00385 0.00000 -0.01640 -0.01637 -3.05376 D3 1.63773 0.00046 0.00000 0.01039 0.01037 1.64810 D4 1.63268 0.00158 0.00000 0.01182 0.01178 1.64447 D5 1.23467 0.00024 0.00000 0.01252 0.01251 1.24718 D6 -2.92160 0.00249 0.00000 0.01063 0.01064 -2.91096 D7 0.46067 -0.00447 0.00000 -0.02300 -0.02298 0.43769 D8 -1.14739 -0.00016 0.00000 0.00378 0.00376 -1.14364 D9 -1.15244 0.00097 0.00000 0.00522 0.00517 -1.14727 D10 -1.55045 -0.00038 0.00000 0.00592 0.00590 -1.54456 D11 0.47901 0.00227 0.00000 0.01227 0.01220 0.49121 D12 2.71955 -0.00234 0.00000 -0.01002 -0.00997 2.70958 D13 -1.54610 -0.00064 0.00000 0.00202 0.00201 -1.54409 D14 -1.59802 0.00046 0.00000 0.00278 0.00278 -1.59524 D15 -1.11352 -0.00022 0.00000 0.00392 0.00391 -1.10961 D16 -3.00808 0.00296 0.00000 0.01894 0.01888 -2.98920 D17 -0.76754 -0.00165 0.00000 -0.00334 -0.00330 -0.77084 D18 1.24999 0.00004 0.00000 0.00870 0.00869 1.25868 D19 1.19807 0.00114 0.00000 0.00945 0.00946 1.20753 D20 1.68257 0.00047 0.00000 0.01059 0.01059 1.69316 D21 0.99003 -0.00298 0.00000 -0.00219 -0.00212 0.98792 D22 -0.93957 -0.00205 0.00000 -0.00277 -0.00278 -0.94234 D23 1.63800 0.00046 0.00000 0.01042 0.01040 1.64840 D24 1.63308 0.00158 0.00000 0.01185 0.01181 1.64489 D25 1.23504 0.00026 0.00000 0.01256 0.01255 1.24759 D26 -0.13884 0.00313 0.00000 0.01740 0.01742 -0.12142 D27 -3.03831 -0.00381 0.00000 -0.01629 -0.01626 -3.05457 D28 -1.14546 -0.00021 0.00000 0.00363 0.00360 -1.14186 D29 -1.15038 0.00091 0.00000 0.00506 0.00501 -1.14538 D30 -1.54843 -0.00040 0.00000 0.00577 0.00575 -1.54268 D31 -2.92230 0.00246 0.00000 0.01061 0.01062 -2.91168 D32 0.46141 -0.00447 0.00000 -0.02308 -0.02306 0.43835 D33 -1.54664 -0.00064 0.00000 0.00199 0.00198 -1.54466 D34 -1.59860 0.00047 0.00000 0.00274 0.00275 -1.59585 D35 -1.11397 -0.00024 0.00000 0.00386 0.00386 -1.11012 D36 0.47895 0.00227 0.00000 0.01219 0.01213 0.49108 D37 2.71942 -0.00238 0.00000 -0.01012 -0.01008 2.70934 D38 1.24780 0.00011 0.00000 0.00885 0.00884 1.25664 D39 1.19584 0.00121 0.00000 0.00960 0.00961 1.20545 D40 1.68047 0.00050 0.00000 0.01072 0.01072 1.69119 D41 -3.00979 0.00301 0.00000 0.01905 0.01899 -2.99080 D42 -0.76933 -0.00164 0.00000 -0.00326 -0.00321 -0.77254 Item Value Threshold Converged? Maximum Force 0.022899 0.000450 NO RMS Force 0.003900 0.000300 NO Maximum Displacement 0.032045 0.001800 NO RMS Displacement 0.007170 0.001200 NO Predicted change in Energy=-4.133886D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418602 0.039394 -0.278929 2 1 0 1.811405 0.019214 -1.280351 3 6 0 1.118600 1.188104 0.282937 4 1 0 1.345983 2.127725 -0.172244 5 1 0 0.801727 1.249803 1.302245 6 6 0 0.836985 -1.225875 0.231453 7 1 0 1.274369 -2.114367 -0.215313 8 1 0 0.848438 -1.302127 1.312216 9 6 0 -1.418737 0.044952 0.278107 10 1 0 -1.811904 0.026356 1.279452 11 6 0 -1.113798 1.193015 -0.282620 12 1 0 -1.339296 2.133098 0.172637 13 1 0 -0.795671 1.254307 -1.301455 14 6 0 -0.841503 -1.223167 -0.230952 15 1 0 -1.282473 -2.109598 0.216627 16 1 0 -0.853019 -1.300254 -1.311479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075894 0.000000 3 C 1.313480 2.071269 0.000000 4 H 2.092315 2.427002 1.068542 0.000000 5 H 2.084642 3.033744 1.069207 1.800300 0.000000 6 C 1.483130 2.187531 2.430895 3.415946 2.697558 7 H 2.159522 2.444357 3.343476 4.242915 3.720754 8 H 2.157894 3.065070 2.708072 3.770286 2.552377 9 C 2.891508 3.586541 2.782966 3.490622 2.725984 10 H 3.586766 4.436328 3.306138 4.061455 2.885898 11 C 2.782788 3.306069 2.302929 2.633702 2.486817 12 H 3.491921 4.062831 2.635608 2.707341 2.576859 13 H 2.724808 2.884917 2.485783 2.573841 3.054661 14 C 2.589293 3.111698 3.149653 4.002127 3.341628 15 H 3.487055 4.042878 4.079753 5.001491 4.099760 16 H 2.832151 2.973402 3.552657 4.229008 4.009056 6 7 8 9 10 6 C 0.000000 7 H 1.086426 0.000000 8 H 1.083510 1.781711 0.000000 9 C 2.589490 3.486967 2.832682 0.000000 10 H 3.111751 4.042535 2.973778 1.075926 0.000000 11 C 3.149739 4.080030 3.552409 1.313565 2.070873 12 H 4.002794 5.002270 4.229136 2.092317 2.426264 13 H 3.341657 4.100333 4.008706 2.084651 3.033426 14 C 1.741019 2.295951 2.289869 1.483397 2.187306 15 H 2.296364 2.593074 2.528459 2.159730 2.443807 16 H 2.289604 2.527872 3.127097 2.157869 3.064682 11 12 13 14 15 11 C 0.000000 12 H 1.068580 0.000000 13 H 1.069106 1.800209 0.000000 14 C 2.432026 3.416899 2.699250 0.000000 15 H 3.344392 4.243305 3.722554 1.086528 0.000000 16 H 2.709788 3.771866 2.555224 1.083334 1.781735 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 1.418286 0.042013 -0.279908 2 1 0 1.810490 0.023125 -1.281590 3 6 0 1.115094 1.189746 0.282242 4 1 0 1.339265 2.130101 -0.173016 5 1 0 0.798702 1.250387 1.301763 6 6 0 0.840928 -1.225090 0.230759 7 1 0 1.280769 -2.112189 -0.216362 8 1 0 0.853327 -1.301387 1.311508 9 6 0 -1.418691 0.038736 0.278992 10 1 0 -1.811140 0.018848 1.280594 11 6 0 -1.117680 1.187781 -0.281847 12 1 0 -1.345791 2.127127 0.173630 13 1 0 -0.800414 1.250134 -1.300887 14 6 0 -0.837864 -1.227550 -0.230543 15 1 0 -1.275791 -2.115377 0.217258 16 1 0 -0.849851 -1.304592 -1.311068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5883153 3.9855873 2.4511801 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7185621271 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.646093940 A.U. after 10 cycles Convg = 0.6993D-08 -V/T = 2.0012 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.50D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.46D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-09 7.31D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-14 2.36D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 56.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.002699231 -0.018570988 -0.009989620 2 1 0.001124507 -0.000159489 0.000312225 3 6 0.030688085 0.014611153 0.017240309 4 1 0.004135592 0.003489141 -0.002329106 5 1 -0.003243454 -0.000350092 0.000613326 6 6 -0.025020018 -0.001754102 -0.009139690 7 1 -0.001852668 0.002621474 0.002979074 8 1 -0.000340318 0.000077575 -0.002204170 9 6 0.002734489 -0.018603959 0.010217833 10 1 -0.001199167 -0.000171030 -0.000332814 11 6 -0.030724618 0.014548911 -0.017305212 12 1 -0.004039172 0.003470100 0.002358069 13 1 0.003236173 -0.000351613 -0.000689885 14 6 0.024958158 -0.001582181 0.009198093 15 1 0.001903597 0.002685483 -0.003004748 16 1 0.000338045 0.000039617 0.002076316 ------------------------------------------------------------------- Cartesian Forces: Max 0.030724618 RMS 0.010589225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018704289 RMS 0.003371709 Search for a local minimum. Step number 10 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 -- analytic derivatives used. DE= -4.12D-03 DEPred=-4.13D-03 R= 9.98D-01 SS= 1.41D+00 RLast= 1.66D-01 DXNew= 2.5227D-01 4.9930D-01 Trust test= 9.98D-01 RLast= 1.66D-01 DXMaxT set to 2.52D-01 ITU= 1 0 0 -1 0 0 0 0 0 0 Use linear search instead of GDIIS. Linear search step of 0.300 exceeds DXMaxT= 0.252 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01434311 RMS(Int)= 0.00036979 Iteration 2 RMS(Cart)= 0.00025348 RMS(Int)= 0.00029213 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00029213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03315 0.00012 0.00006 0.00000 0.00006 2.03321 R2 2.48212 0.01870 0.00396 0.00000 0.00397 2.48609 R3 2.80271 0.00011 0.01600 0.00000 0.01592 2.81863 R4 2.01925 0.00182 0.00175 0.00000 0.00156 2.02081 R5 2.02051 0.00043 0.00082 0.00000 0.00083 2.02134 R6 4.35190 0.00797 0.12492 0.00000 0.12491 4.47682 R7 4.98058 0.00703 0.11691 0.00000 0.11716 5.09773 R8 4.69745 0.00376 0.05216 0.00000 0.05211 4.74956 R9 4.97698 0.00710 0.11740 0.00000 0.11764 5.09462 R10 4.69940 0.00374 0.05204 0.00000 0.05199 4.75140 R11 2.05305 -0.00095 -0.00010 0.00000 -0.00009 2.05296 R12 2.04754 0.00106 0.00177 0.00000 0.00183 2.04936 R13 3.29005 -0.00780 -0.09949 0.00000 -0.09963 3.19042 R14 4.33950 -0.00505 -0.06777 0.00000 -0.06776 4.27174 R15 4.32672 -0.00502 -0.06044 0.00000 -0.06053 4.26620 R16 4.33872 -0.00499 -0.06749 0.00000 -0.06749 4.27123 R17 4.32723 -0.00506 -0.06056 0.00000 -0.06065 4.26657 R18 2.03321 0.00013 0.00005 0.00000 0.00005 2.03325 R19 2.48228 0.01868 0.00391 0.00000 0.00393 2.48621 R20 2.80321 0.00004 0.01586 0.00000 0.01579 2.81900 R21 2.01932 0.00182 0.00173 0.00000 0.00154 2.02086 R22 2.02032 0.00049 0.00090 0.00000 0.00091 2.02123 R23 2.05324 -0.00098 -0.00017 0.00000 -0.00016 2.05308 R24 2.04721 0.00116 0.00191 0.00000 0.00197 2.04918 A1 2.09203 0.00002 0.00137 0.00000 0.00120 2.09323 A2 2.03474 -0.00039 -0.00162 0.00000 -0.00174 2.03300 A3 2.10518 0.00059 0.00440 0.00000 0.00457 2.10976 A4 2.13911 0.00115 0.00322 0.00000 0.00245 2.14156 A5 2.12464 -0.00043 0.00192 0.00000 0.00075 2.12539 A6 1.68929 -0.00270 -0.02402 0.00000 -0.02401 1.66528 A7 2.10444 -0.00289 -0.03415 0.00000 -0.03383 2.07061 A8 1.49726 -0.00164 -0.01890 0.00000 -0.01865 1.47861 A9 2.00251 0.00032 0.00675 0.00000 0.00600 2.00850 A10 1.43572 0.00002 0.00926 0.00000 0.00922 1.44494 A11 1.43936 -0.00091 0.00310 0.00000 0.00284 1.44220 A12 1.31070 -0.00219 -0.02694 0.00000 -0.02733 1.28337 A13 1.95830 -0.00231 -0.03849 0.00000 -0.03857 1.91973 A14 0.71608 -0.00038 -0.01206 0.00000 -0.01215 0.70393 A15 1.98045 -0.00176 -0.01414 0.00000 -0.01460 1.96585 A16 1.98138 -0.00141 -0.01587 0.00000 -0.01626 1.96512 A17 1.86016 0.00218 0.01701 0.00000 0.01692 1.87709 A18 2.32957 0.00235 0.02301 0.00000 0.02298 2.35254 A19 1.65617 0.00090 0.01073 0.00000 0.01066 1.66683 A20 1.92663 -0.00095 -0.01238 0.00000 -0.01316 1.91347 A21 1.62502 0.00088 0.00808 0.00000 0.00812 1.63314 A22 1.56427 0.00177 0.01203 0.00000 0.01211 1.57638 A23 1.55991 0.00131 0.01505 0.00000 0.01507 1.57498 A24 2.31542 0.00169 0.02329 0.00000 0.02339 2.33881 A25 0.79804 0.00073 0.00912 0.00000 0.00910 0.80714 A26 2.09119 0.00009 0.00163 0.00000 0.00147 2.09266 A27 2.03399 -0.00035 -0.00139 0.00000 -0.00152 2.03246 A28 2.10638 0.00049 0.00403 0.00000 0.00420 2.11058 A29 1.68941 -0.00265 -0.02392 0.00000 -0.02390 1.66551 A30 0.71633 -0.00040 -0.01210 0.00000 -0.01218 0.70415 A31 2.10495 -0.00284 -0.03411 0.00000 -0.03378 2.07117 A32 1.43741 -0.00002 0.00904 0.00000 0.00900 1.44641 A33 1.30951 -0.00219 -0.02687 0.00000 -0.02726 1.28226 A34 1.49745 -0.00160 -0.01884 0.00000 -0.01858 1.47887 A35 1.44138 -0.00094 0.00285 0.00000 0.00259 1.44396 A36 1.95716 -0.00232 -0.03841 0.00000 -0.03849 1.91867 A37 2.13892 0.00114 0.00328 0.00000 0.00249 2.14141 A38 2.12467 -0.00041 0.00196 0.00000 0.00079 2.12546 A39 2.00244 0.00031 0.00676 0.00000 0.00600 2.00844 A40 1.86016 0.00225 0.01715 0.00000 0.01706 1.87721 A41 0.79806 0.00072 0.00912 0.00000 0.00910 0.80715 A42 2.32967 0.00242 0.02313 0.00000 0.02308 2.35275 A43 1.62536 0.00085 0.00796 0.00000 0.00800 1.63336 A44 1.55977 0.00128 0.01503 0.00000 0.01505 1.57481 A45 1.65629 0.00095 0.01080 0.00000 0.01073 1.66702 A46 1.56458 0.00177 0.01197 0.00000 0.01204 1.57662 A47 2.31523 0.00166 0.02328 0.00000 0.02338 2.33862 A48 1.98029 -0.00179 -0.01414 0.00000 -0.01460 1.96569 A49 1.98120 -0.00137 -0.01580 0.00000 -0.01619 1.96501 A50 1.92677 -0.00098 -0.01247 0.00000 -0.01325 1.91351 D1 -0.11923 0.00286 0.03450 0.00000 0.03460 -0.08463 D2 -3.05376 -0.00345 -0.03273 0.00000 -0.03253 -3.08629 D3 1.64810 0.00057 0.02074 0.00000 0.02063 1.66873 D4 1.64447 0.00151 0.02357 0.00000 0.02334 1.66780 D5 1.24718 0.00044 0.02502 0.00000 0.02495 1.27213 D6 -2.91096 0.00221 0.02127 0.00000 0.02132 -2.88965 D7 0.43769 -0.00410 -0.04596 0.00000 -0.04581 0.39187 D8 -1.14364 -0.00008 0.00751 0.00000 0.00735 -1.13629 D9 -1.14727 0.00086 0.01034 0.00000 0.01005 -1.13722 D10 -1.54456 -0.00021 0.01179 0.00000 0.01167 -1.53289 D11 0.49121 0.00204 0.02441 0.00000 0.02403 0.51525 D12 2.70958 -0.00206 -0.01995 0.00000 -0.01969 2.68989 D13 -1.54409 -0.00051 0.00402 0.00000 0.00396 -1.54013 D14 -1.59524 0.00044 0.00556 0.00000 0.00561 -1.58963 D15 -1.10961 -0.00012 0.00782 0.00000 0.00780 -1.10181 D16 -2.98920 0.00274 0.03776 0.00000 0.03739 -2.95181 D17 -0.77084 -0.00136 -0.00660 0.00000 -0.00633 -0.77717 D18 1.25868 0.00019 0.01737 0.00000 0.01732 1.27600 D19 1.20753 0.00114 0.01891 0.00000 0.01897 1.22649 D20 1.69316 0.00058 0.02117 0.00000 0.02116 1.71432 D21 0.98792 -0.00247 -0.00423 0.00000 -0.00378 0.98413 D22 -0.94234 -0.00173 -0.00555 0.00000 -0.00558 -0.94793 D23 1.64840 0.00057 0.02081 0.00000 0.02071 1.66911 D24 1.64489 0.00150 0.02361 0.00000 0.02339 1.66828 D25 1.24759 0.00046 0.02510 0.00000 0.02504 1.27262 D26 -0.12142 0.00288 0.03484 0.00000 0.03493 -0.08648 D27 -3.05457 -0.00341 -0.03252 0.00000 -0.03231 -3.08688 D28 -1.14186 -0.00012 0.00721 0.00000 0.00705 -1.13481 D29 -1.14538 0.00081 0.01001 0.00000 0.00974 -1.13564 D30 -1.54268 -0.00024 0.01150 0.00000 0.01139 -1.53129 D31 -2.91168 0.00219 0.02124 0.00000 0.02128 -2.89040 D32 0.43835 -0.00410 -0.04611 0.00000 -0.04596 0.39239 D33 -1.54466 -0.00051 0.00396 0.00000 0.00391 -1.54076 D34 -1.59585 0.00045 0.00549 0.00000 0.00555 -1.59031 D35 -1.11012 -0.00015 0.00772 0.00000 0.00770 -1.10242 D36 0.49108 0.00203 0.02425 0.00000 0.02388 0.51496 D37 2.70934 -0.00210 -0.02015 0.00000 -0.01989 2.68945 D38 1.25664 0.00024 0.01769 0.00000 0.01764 1.27428 D39 1.20545 0.00120 0.01922 0.00000 0.01928 1.22473 D40 1.69119 0.00060 0.02144 0.00000 0.02143 1.71262 D41 -2.99080 0.00278 0.03798 0.00000 0.03761 -2.95319 D42 -0.77254 -0.00135 -0.00642 0.00000 -0.00616 -0.77869 Item Value Threshold Converged? Maximum Force 0.018704 0.000450 NO RMS Force 0.003372 0.000300 NO Maximum Displacement 0.064244 0.001800 NO RMS Displacement 0.014350 0.001200 NO Predicted change in Energy=-7.481604D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419910 0.036740 -0.282116 2 1 0 1.816399 0.011197 -1.281999 3 6 0 1.151347 1.191413 0.288285 4 1 0 1.379979 2.129705 -0.170933 5 1 0 0.803708 1.253552 1.297955 6 6 0 0.811520 -1.227307 0.224628 7 1 0 1.262098 -2.113290 -0.213819 8 1 0 0.842243 -1.300119 1.306222 9 6 0 -1.420068 0.042275 0.281547 10 1 0 -1.817094 0.018299 1.281280 11 6 0 -1.146520 1.196280 -0.287980 12 1 0 -1.373084 2.135132 0.171178 13 1 0 -0.797694 1.257715 -1.297218 14 6 0 -0.816046 -1.224530 -0.224106 15 1 0 -1.270142 -2.108485 0.214961 16 1 0 -0.846849 -1.297994 -1.305553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075928 0.000000 3 C 1.315582 2.073884 0.000000 4 H 2.096297 2.431667 1.069366 0.000000 5 H 2.087334 3.037293 1.069648 1.804816 0.000000 6 C 1.491557 2.193991 2.443306 3.427702 2.703101 7 H 2.156895 2.441660 3.344464 4.244849 3.719034 8 H 2.154926 3.060623 2.709146 3.772908 2.553975 9 C 2.895380 3.594491 2.816512 3.521699 2.728636 10 H 3.594822 4.446653 3.342735 4.097345 2.897367 11 C 2.816226 3.342362 2.369029 2.695956 2.514331 12 H 3.522718 4.098247 2.697604 2.774243 2.604848 13 H 2.727449 2.896122 2.513359 2.602142 3.049496 14 C 2.567814 3.094500 3.157525 4.009520 3.328839 15 H 3.476414 4.032453 4.093692 5.013413 4.095977 16 H 2.822611 2.967731 3.567949 4.242080 4.001622 6 7 8 9 10 6 C 0.000000 7 H 1.086381 0.000000 8 H 1.084477 1.774275 0.000000 9 C 2.568086 3.476473 2.823125 0.000000 10 H 3.094779 4.032421 2.968320 1.075950 0.000000 11 C 3.157603 4.093921 3.567725 1.315643 2.073617 12 H 4.010155 5.014130 4.242281 2.096291 2.431142 13 H 3.328801 4.096361 4.001225 2.087377 3.037101 14 C 1.688296 2.260239 2.257774 1.491752 2.193834 15 H 2.260505 2.568290 2.511270 2.157007 2.441188 16 H 2.257574 2.510826 3.110371 2.154946 3.060344 11 12 13 14 15 11 C 0.000000 12 H 1.069393 0.000000 13 H 1.069586 1.804750 0.000000 14 C 2.444098 3.428392 2.704339 0.000000 15 H 3.345101 4.245091 3.720376 1.086443 0.000000 16 H 2.710472 3.774124 2.556196 1.084377 1.774270 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 1.419938 0.039088 -0.281483 2 1 0 1.816996 0.014727 -1.281170 3 6 0 1.147875 1.192965 0.288871 4 1 0 1.374121 2.131925 -0.170161 5 1 0 0.799560 1.254058 1.298372 6 6 0 0.814819 -1.226688 0.224862 7 1 0 1.268082 -2.111379 -0.213428 8 1 0 0.845206 -1.299497 1.306465 9 6 0 -1.420325 0.036668 0.280763 10 1 0 -1.817782 0.011509 1.280295 11 6 0 -1.149709 1.191474 -0.288541 12 1 0 -1.379117 2.129656 0.170575 13 1 0 -0.800551 1.253959 -1.297600 14 6 0 -0.812524 -1.228411 -0.224685 15 1 0 -1.264374 -2.113661 0.214088 16 1 0 -0.842582 -1.301877 -1.306153 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5767783 3.9543828 2.4360371 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4087789136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.653501271 A.U. after 11 cycles Convg = 0.1891D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D+01 2.47D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.90D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-05 1.93D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-07 1.12D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.16D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-12 3.91D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-14 2.41D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 55.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.004638839 -0.011586858 -0.007503471 2 1 0.001320593 -0.000025343 0.000426683 3 6 0.028392564 0.007918095 0.013009314 4 1 0.004951486 0.002748421 -0.001555099 5 1 -0.002159381 -0.000109373 0.000241896 6 6 -0.017717830 -0.000985574 -0.006007159 7 1 -0.001886734 0.001975755 0.002510570 8 1 -0.000764193 0.000035881 -0.002122640 9 6 0.004701680 -0.011615823 0.007676179 10 1 -0.001377889 -0.000030767 -0.000445665 11 6 -0.028447212 0.007913330 -0.013071694 12 1 -0.004871592 0.002744218 0.001577626 13 1 0.002149559 -0.000114977 -0.000285668 14 6 0.017666572 -0.000891811 0.006025255 15 1 0.001920742 0.002011855 -0.002524647 16 1 0.000760473 0.000012973 0.002048520 ------------------------------------------------------------------- Cartesian Forces: Max 0.028447212 RMS 0.008327273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011239592 RMS 0.002408300 Search for a local minimum. Step number 11 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 -- analytic derivatives used. ITU= 0 1 0 0 -1 0 0 0 0 0 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.252 scaled by 0.840 Quintic linear search produced a step of 1.67941. Iteration 1 RMS(Cart)= 0.02397673 RMS(Int)= 0.00118051 Iteration 2 RMS(Cart)= 0.00081596 RMS(Int)= 0.00085722 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00085722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03321 0.00009 0.00011 0.00000 0.00011 2.03332 R2 2.48609 0.01124 0.00667 0.00000 0.00667 2.49276 R3 2.81863 -0.00025 0.02674 0.00000 0.02654 2.84517 R4 2.02081 0.00112 0.00262 0.00000 0.00211 2.02292 R5 2.02134 0.00026 0.00140 0.00000 0.00140 2.02274 R6 4.47682 0.00739 0.20978 0.00000 0.20970 4.68652 R7 5.09773 0.00688 0.19675 0.00000 0.19737 5.29510 R8 4.74956 0.00343 0.08752 0.00000 0.08744 4.83700 R9 5.09462 0.00694 0.19757 0.00000 0.19818 5.29280 R10 4.75140 0.00341 0.08732 0.00000 0.08725 4.83865 R11 2.05296 -0.00085 -0.00014 0.00000 -0.00011 2.05285 R12 2.04936 0.00047 0.00307 0.00000 0.00326 2.05262 R13 3.19042 -0.00564 -0.16732 0.00000 -0.16764 3.02278 R14 4.27174 -0.00395 -0.11380 0.00000 -0.11378 4.15795 R15 4.26620 -0.00393 -0.10165 0.00000 -0.10192 4.16427 R16 4.27123 -0.00391 -0.11334 0.00000 -0.11332 4.15792 R17 4.26657 -0.00396 -0.10186 0.00000 -0.10214 4.16443 R18 2.03325 0.00010 0.00008 0.00000 0.00008 2.03333 R19 2.48621 0.01123 0.00659 0.00000 0.00659 2.49280 R20 2.81900 -0.00030 0.02652 0.00000 0.02630 2.84530 R21 2.02086 0.00112 0.00258 0.00000 0.00207 2.02293 R22 2.02123 0.00030 0.00153 0.00000 0.00152 2.02274 R23 2.05308 -0.00087 -0.00027 0.00000 -0.00024 2.05284 R24 2.04918 0.00052 0.00331 0.00000 0.00350 2.05267 A1 2.09323 0.00000 0.00202 0.00000 0.00153 2.09476 A2 2.03300 -0.00018 -0.00292 0.00000 -0.00328 2.02972 A3 2.10976 0.00040 0.00768 0.00000 0.00816 2.11792 A4 2.14156 0.00061 0.00411 0.00000 0.00176 2.14332 A5 2.12539 -0.00029 0.00125 0.00000 -0.00211 2.12327 A6 1.66528 -0.00198 -0.04033 0.00000 -0.04030 1.62498 A7 2.07061 -0.00231 -0.05681 0.00000 -0.05590 2.01471 A8 1.47861 -0.00119 -0.03132 0.00000 -0.03061 1.44800 A9 2.00850 0.00021 0.01007 0.00000 0.00778 2.01628 A10 1.44494 0.00035 0.01549 0.00000 0.01537 1.46031 A11 1.44220 -0.00042 0.00477 0.00000 0.00400 1.44620 A12 1.28337 -0.00188 -0.04590 0.00000 -0.04702 1.23635 A13 1.91973 -0.00216 -0.06477 0.00000 -0.06504 1.85469 A14 0.70393 -0.00053 -0.02040 0.00000 -0.02065 0.68328 A15 1.96585 -0.00117 -0.02453 0.00000 -0.02585 1.93999 A16 1.96512 -0.00097 -0.02731 0.00000 -0.02845 1.93667 A17 1.87709 0.00155 0.02842 0.00000 0.02818 1.90526 A18 2.35254 0.00169 0.03859 0.00000 0.03850 2.39105 A19 1.66683 0.00066 0.01790 0.00000 0.01774 1.68456 A20 1.91347 -0.00080 -0.02210 0.00000 -0.02441 1.88906 A21 1.63314 0.00043 0.01364 0.00000 0.01370 1.64684 A22 1.57638 0.00121 0.02034 0.00000 0.02052 1.59690 A23 1.57498 0.00089 0.02531 0.00000 0.02531 1.60029 A24 2.33881 0.00112 0.03928 0.00000 0.03954 2.37834 A25 0.80714 0.00047 0.01528 0.00000 0.01520 0.82234 A26 2.09266 0.00004 0.00246 0.00000 0.00198 2.09463 A27 2.03246 -0.00015 -0.00256 0.00000 -0.00294 2.02953 A28 2.11058 0.00033 0.00706 0.00000 0.00755 2.11813 A29 1.66551 -0.00195 -0.04014 0.00000 -0.04010 1.62541 A30 0.70415 -0.00054 -0.02046 0.00000 -0.02071 0.68344 A31 2.07117 -0.00229 -0.05674 0.00000 -0.05580 2.01536 A32 1.44641 0.00032 0.01512 0.00000 0.01500 1.46141 A33 1.28226 -0.00188 -0.04577 0.00000 -0.04690 1.23536 A34 1.47887 -0.00116 -0.03121 0.00000 -0.03048 1.44839 A35 1.44396 -0.00045 0.00435 0.00000 0.00358 1.44755 A36 1.91867 -0.00217 -0.06465 0.00000 -0.06492 1.85375 A37 2.14141 0.00061 0.00419 0.00000 0.00181 2.14322 A38 2.12546 -0.00028 0.00132 0.00000 -0.00204 2.12341 A39 2.00844 0.00021 0.01007 0.00000 0.00778 2.01622 A40 1.87721 0.00159 0.02865 0.00000 0.02839 1.90560 A41 0.80715 0.00047 0.01528 0.00000 0.01520 0.82235 A42 2.35275 0.00173 0.03876 0.00000 0.03864 2.39139 A43 1.63336 0.00042 0.01344 0.00000 0.01350 1.64686 A44 1.57481 0.00088 0.02527 0.00000 0.02527 1.60008 A45 1.66702 0.00068 0.01801 0.00000 0.01782 1.68484 A46 1.57662 0.00121 0.02022 0.00000 0.02042 1.59704 A47 2.33862 0.00110 0.03927 0.00000 0.03953 2.37815 A48 1.96569 -0.00118 -0.02452 0.00000 -0.02583 1.93985 A49 1.96501 -0.00095 -0.02719 0.00000 -0.02832 1.93669 A50 1.91351 -0.00081 -0.02226 0.00000 -0.02457 1.88895 D1 -0.08463 0.00223 0.05810 0.00000 0.05822 -0.02641 D2 -3.08629 -0.00258 -0.05463 0.00000 -0.05394 -3.14024 D3 1.66873 0.00076 0.03464 0.00000 0.03433 1.70306 D4 1.66780 0.00138 0.03919 0.00000 0.03856 1.70636 D5 1.27213 0.00077 0.04190 0.00000 0.04170 1.31383 D6 -2.88965 0.00150 0.03580 0.00000 0.03576 -2.85389 D7 0.39187 -0.00330 -0.07694 0.00000 -0.07641 0.31546 D8 -1.13629 0.00003 0.01234 0.00000 0.01186 -1.12443 D9 -1.13722 0.00065 0.01688 0.00000 0.01610 -1.12112 D10 -1.53289 0.00004 0.01959 0.00000 0.01924 -1.51365 D11 0.51525 0.00139 0.04036 0.00000 0.03922 0.55447 D12 2.68989 -0.00137 -0.03307 0.00000 -0.03229 2.65761 D13 -1.54013 -0.00033 0.00666 0.00000 0.00647 -1.53366 D14 -1.58963 0.00045 0.00942 0.00000 0.00959 -1.58005 D15 -1.10181 -0.00007 0.01310 0.00000 0.01303 -1.08878 D16 -2.95181 0.00213 0.06279 0.00000 0.06168 -2.89014 D17 -0.77717 -0.00064 -0.01063 0.00000 -0.00983 -0.78699 D18 1.27600 0.00040 0.02909 0.00000 0.02892 1.30492 D19 1.22649 0.00118 0.03185 0.00000 0.03205 1.25854 D20 1.71432 0.00066 0.03553 0.00000 0.03549 1.74981 D21 0.98413 -0.00158 -0.00636 0.00000 -0.00502 0.97911 D22 -0.94793 -0.00124 -0.00938 0.00000 -0.00944 -0.95737 D23 1.66911 0.00076 0.03477 0.00000 0.03448 1.70359 D24 1.66828 0.00138 0.03928 0.00000 0.03868 1.70696 D25 1.27262 0.00078 0.04205 0.00000 0.04187 1.31449 D26 -0.08648 0.00225 0.05867 0.00000 0.05880 -0.02769 D27 -3.08688 -0.00255 -0.05426 0.00000 -0.05356 -3.14044 D28 -1.13481 0.00000 0.01185 0.00000 0.01140 -1.12341 D29 -1.13564 0.00062 0.01636 0.00000 0.01560 -1.12004 D30 -1.53129 0.00002 0.01912 0.00000 0.01879 -1.51251 D31 -2.89040 0.00149 0.03574 0.00000 0.03571 -2.85469 D32 0.39239 -0.00331 -0.07719 0.00000 -0.07665 0.31574 D33 -1.54076 -0.00033 0.00656 0.00000 0.00639 -1.53437 D34 -1.59031 0.00045 0.00931 0.00000 0.00950 -1.58080 D35 -1.10242 -0.00008 0.01292 0.00000 0.01287 -1.08955 D36 0.51496 0.00139 0.04011 0.00000 0.03897 0.55393 D37 2.68945 -0.00139 -0.03340 0.00000 -0.03260 2.65685 D38 1.27428 0.00044 0.02962 0.00000 0.02948 1.30376 D39 1.22473 0.00122 0.03238 0.00000 0.03259 1.25732 D40 1.71262 0.00069 0.03599 0.00000 0.03596 1.74858 D41 -2.95319 0.00216 0.06317 0.00000 0.06206 -2.89113 D42 -0.77869 -0.00062 -0.01034 0.00000 -0.00952 -0.78821 Item Value Threshold Converged? Maximum Force 0.011240 0.000450 NO RMS Force 0.002408 0.000300 NO Maximum Displacement 0.108284 0.001800 NO RMS Displacement 0.024156 0.001200 NO Predicted change in Energy=-9.195826D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421897 0.032477 -0.286735 2 1 0 1.824606 -0.002458 -1.283905 3 6 0 1.206239 1.195291 0.297572 4 1 0 1.437280 2.130561 -0.169147 5 1 0 0.807770 1.260506 1.288885 6 6 0 0.768620 -1.228487 0.213292 7 1 0 1.241643 -2.109737 -0.210667 8 1 0 0.831970 -1.296145 1.295531 9 6 0 -1.422088 0.037964 0.286591 10 1 0 -1.825608 0.004538 1.283492 11 6 0 -1.201355 1.200063 -0.297285 12 1 0 -1.430034 2.136062 0.169147 13 1 0 -0.801794 1.264072 -1.288237 14 6 0 -0.773186 -1.225616 -0.212742 15 1 0 -1.249603 -2.104884 0.211515 16 1 0 -0.836651 -1.293625 -1.294979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075985 0.000000 3 C 1.319114 2.077992 0.000000 4 H 2.101433 2.437719 1.070484 0.000000 5 H 2.089925 3.041099 1.070389 1.810839 0.000000 6 C 1.505599 2.204507 2.464410 3.446240 2.711738 7 H 2.151130 2.435634 3.344065 4.245011 3.714221 8 H 2.148678 3.051630 2.709844 3.775446 2.556774 9 C 2.901203 3.606815 2.871869 3.572484 2.733398 10 H 3.607309 4.462694 3.403238 4.156510 2.917561 11 C 2.871379 3.402340 2.479997 2.800829 2.560502 12 H 3.573011 4.156599 2.802049 2.887207 2.651071 13 H 2.732148 2.915835 2.559633 2.648891 3.038465 14 C 2.531138 3.064642 3.168491 4.018953 3.306827 15 H 3.457380 4.013382 4.114574 5.030232 4.088931 16 H 2.806446 2.957959 3.592259 4.261843 3.987989 6 7 8 9 10 6 C 0.000000 7 H 1.086321 0.000000 8 H 1.086201 1.760226 0.000000 9 C 2.531496 3.457651 2.806882 0.000000 10 H 3.065240 4.013814 2.958825 1.075991 0.000000 11 C 3.168493 4.114671 3.592009 1.319131 2.077938 12 H 4.019480 5.030798 4.262095 2.101398 2.437548 13 H 3.306605 4.088934 3.987450 2.090021 3.041120 14 C 1.599587 2.200276 2.203721 1.505670 2.204447 15 H 2.200295 2.526770 2.482357 2.151089 2.435278 16 H 2.203637 2.482152 3.081403 2.148774 3.051520 11 12 13 14 15 11 C 0.000000 12 H 1.070490 0.000000 13 H 1.070388 1.810807 0.000000 14 C 2.464628 3.446472 2.712204 0.000000 15 H 3.344231 4.244994 3.714788 1.086314 0.000000 16 H 2.710513 3.776046 2.557943 1.086228 1.760169 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 1.422286 0.034228 -0.284540 2 1 0 1.826694 0.000222 -1.281054 3 6 0 1.203212 1.196539 0.299499 4 1 0 1.433032 2.132331 -0.166776 5 1 0 0.802990 1.260834 1.290166 6 6 0 0.770868 -1.228155 0.214330 7 1 0 1.246449 -2.108369 -0.208920 8 1 0 0.832597 -1.295761 1.296666 9 6 0 -1.422635 0.033645 0.284148 10 1 0 -1.827708 -0.000711 1.280388 11 6 0 -1.203414 1.196253 -0.299283 12 1 0 -1.434836 2.131731 0.166843 13 1 0 -0.802374 1.261184 -1.289577 14 6 0 -0.770244 -1.228519 -0.214216 15 1 0 -1.245487 -2.108827 0.209200 16 1 0 -0.831800 -1.296581 -1.296561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5664193 3.8981214 2.4112839 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0461389295 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.662314723 A.U. after 11 cycles Convg = 0.4674D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.43D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-01 1.87D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.41D-03 2.40D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.38D-05 1.77D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.23D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-09 7.72D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-12 4.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-14 2.38D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.007014208 -0.002717866 -0.003965984 2 1 0.001661399 0.000124541 0.000571183 3 6 0.021696151 -0.001421448 0.006166401 4 1 0.006785959 0.001734091 -0.000191758 5 1 -0.000067186 0.000305213 0.000103675 6 6 0.003914273 0.001101185 0.001304855 7 1 -0.002004489 0.000796416 0.001583454 8 1 -0.001840210 0.000049415 -0.001923848 9 6 0.007112680 -0.002754367 0.004039845 10 1 -0.001690489 0.000133038 -0.000586456 11 6 -0.021780522 -0.001344740 -0.006216172 12 1 -0.006729471 0.001757090 0.000204832 13 1 0.000051295 0.000294529 -0.000096984 14 6 -0.003937023 0.001107771 -0.001352588 15 1 0.002003296 0.000784717 -0.001578519 16 1 0.001838548 0.000050416 0.001938065 ------------------------------------------------------------------- Cartesian Forces: Max 0.021780522 RMS 0.005287091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006672401 RMS 0.001366342 Search for a local minimum. Step number 12 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 -- analytic derivatives used. ITU= 0 0 1 0 0 -1 0 0 0 0 0 0 Use linear search instead of GDIIS. Linear search step of 0.386 exceeds DXMaxT= 0.252 but not scaled. Quintic linear search produced a step of 0.76290. Iteration 1 RMS(Cart)= 0.01847201 RMS(Int)= 0.00079795 Iteration 2 RMS(Cart)= 0.00041070 RMS(Int)= 0.00070560 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00070560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00009 0.00008 0.00000 0.00008 2.03340 R2 2.49276 0.00100 0.00509 0.00000 0.00507 2.49784 R3 2.84517 -0.00196 0.02024 0.00000 0.02008 2.86525 R4 2.02292 0.00019 0.00161 0.00000 0.00125 2.02417 R5 2.02274 0.00002 0.00107 0.00000 0.00106 2.02380 R6 4.68652 0.00609 0.15998 0.00000 0.15990 4.84641 R7 5.29510 0.00665 0.15057 0.00000 0.15098 5.44609 R8 4.83700 0.00302 0.06671 0.00000 0.06672 4.90372 R9 5.29280 0.00667 0.15119 0.00000 0.15159 5.44439 R10 4.83865 0.00301 0.06656 0.00000 0.06658 4.90523 R11 2.05285 -0.00172 -0.00009 0.00000 -0.00007 2.05278 R12 2.05262 -0.00107 0.00249 0.00000 0.00266 2.05529 R13 3.02278 0.00129 -0.12789 0.00000 -0.12806 2.89472 R14 4.15795 -0.00067 -0.08680 0.00000 -0.08678 4.07117 R15 4.16427 -0.00100 -0.07776 0.00000 -0.07800 4.08627 R16 4.15792 -0.00067 -0.08645 0.00000 -0.08643 4.07149 R17 4.16443 -0.00100 -0.07793 0.00000 -0.07818 4.08625 R18 2.03333 0.00009 0.00006 0.00000 0.00006 2.03339 R19 2.49280 0.00101 0.00503 0.00000 0.00500 2.49780 R20 2.84530 -0.00197 0.02006 0.00000 0.01990 2.86520 R21 2.02293 0.00020 0.00158 0.00000 0.00122 2.02416 R22 2.02274 0.00002 0.00116 0.00000 0.00114 2.02388 R23 2.05284 -0.00171 -0.00019 0.00000 -0.00017 2.05266 R24 2.05267 -0.00108 0.00267 0.00000 0.00284 2.05552 A1 2.09476 -0.00003 0.00117 0.00000 0.00077 2.09553 A2 2.02972 0.00030 -0.00250 0.00000 -0.00280 2.02693 A3 2.11792 -0.00006 0.00623 0.00000 0.00662 2.12454 A4 2.14332 -0.00011 0.00135 0.00000 -0.00064 2.14268 A5 2.12327 0.00018 -0.00161 0.00000 -0.00434 2.11894 A6 1.62498 -0.00071 -0.03074 0.00000 -0.03072 1.59426 A7 2.01471 -0.00121 -0.04265 0.00000 -0.04193 1.97277 A8 1.44800 -0.00027 -0.02335 0.00000 -0.02282 1.42518 A9 2.01628 -0.00004 0.00593 0.00000 0.00398 2.02026 A10 1.46031 0.00098 0.01173 0.00000 0.01159 1.47190 A11 1.44620 0.00041 0.00305 0.00000 0.00243 1.44863 A12 1.23635 -0.00127 -0.03587 0.00000 -0.03679 1.19955 A13 1.85469 -0.00172 -0.04962 0.00000 -0.04990 1.80479 A14 0.68328 -0.00074 -0.01575 0.00000 -0.01594 0.66734 A15 1.93999 0.00037 -0.01972 0.00000 -0.02080 1.91919 A16 1.93667 0.00038 -0.02171 0.00000 -0.02265 1.91402 A17 1.90526 0.00055 0.02150 0.00000 0.02133 1.92659 A18 2.39105 0.00033 0.02937 0.00000 0.02933 2.42037 A19 1.68456 0.00025 0.01353 0.00000 0.01343 1.69800 A20 1.88906 0.00000 -0.01862 0.00000 -0.02051 1.86855 A21 1.64684 -0.00095 0.01045 0.00000 0.01048 1.65733 A22 1.59690 0.00003 0.01566 0.00000 0.01579 1.61269 A23 1.60029 -0.00030 0.01931 0.00000 0.01927 1.61957 A24 2.37834 -0.00091 0.03016 0.00000 0.03035 2.40870 A25 0.82234 -0.00042 0.01159 0.00000 0.01151 0.83385 A26 2.09463 -0.00003 0.00151 0.00000 0.00111 2.09575 A27 2.02953 0.00031 -0.00224 0.00000 -0.00256 2.02697 A28 2.11813 -0.00006 0.00576 0.00000 0.00615 2.12428 A29 1.62541 -0.00072 -0.03059 0.00000 -0.03057 1.59484 A30 0.68344 -0.00074 -0.01580 0.00000 -0.01599 0.66745 A31 2.01536 -0.00122 -0.04257 0.00000 -0.04184 1.97352 A32 1.46141 0.00097 0.01144 0.00000 0.01131 1.47272 A33 1.23536 -0.00126 -0.03578 0.00000 -0.03669 1.19867 A34 1.44839 -0.00027 -0.02325 0.00000 -0.02269 1.42570 A35 1.44755 0.00039 0.00273 0.00000 0.00211 1.44965 A36 1.85375 -0.00171 -0.04953 0.00000 -0.04982 1.80393 A37 2.14322 -0.00010 0.00138 0.00000 -0.00062 2.14260 A38 2.12341 0.00018 -0.00156 0.00000 -0.00428 2.11913 A39 2.01622 -0.00004 0.00593 0.00000 0.00398 2.02019 A40 1.90560 0.00055 0.02166 0.00000 0.02147 1.92707 A41 0.82235 -0.00042 0.01159 0.00000 0.01151 0.83387 A42 2.39139 0.00032 0.02948 0.00000 0.02941 2.42080 A43 1.64686 -0.00095 0.01030 0.00000 0.01033 1.65720 A44 1.60008 -0.00030 0.01928 0.00000 0.01924 1.61932 A45 1.68484 0.00025 0.01359 0.00000 0.01347 1.69831 A46 1.59704 0.00002 0.01558 0.00000 0.01571 1.61275 A47 2.37815 -0.00090 0.03016 0.00000 0.03035 2.40850 A48 1.93985 0.00037 -0.01971 0.00000 -0.02077 1.91909 A49 1.93669 0.00038 -0.02161 0.00000 -0.02254 1.91414 A50 1.88895 0.00000 -0.01874 0.00000 -0.02063 1.86832 D1 -0.02641 0.00080 0.04442 0.00000 0.04437 0.01796 D2 -3.14024 -0.00103 -0.04115 0.00000 -0.04053 3.10241 D3 1.70306 0.00095 0.02619 0.00000 0.02595 1.72900 D4 1.70636 0.00115 0.02942 0.00000 0.02896 1.73533 D5 1.31383 0.00114 0.03182 0.00000 0.03168 1.34551 D6 -2.85389 -0.00006 0.02728 0.00000 0.02709 -2.82680 D7 0.31546 -0.00189 -0.05829 0.00000 -0.05781 0.25765 D8 -1.12443 0.00009 0.00905 0.00000 0.00867 -1.11576 D9 -1.12112 0.00029 0.01228 0.00000 0.01169 -1.10943 D10 -1.51365 0.00029 0.01468 0.00000 0.01440 -1.49925 D11 0.55447 -0.00022 0.02992 0.00000 0.02895 0.58342 D12 2.65761 0.00029 -0.02463 0.00000 -0.02398 2.63362 D13 -1.53366 -0.00031 0.00493 0.00000 0.00477 -1.52889 D14 -1.58005 0.00062 0.00731 0.00000 0.00748 -1.57256 D15 -1.08878 -0.00040 0.00994 0.00000 0.00990 -1.07888 D16 -2.89014 0.00055 0.04705 0.00000 0.04611 -2.84402 D17 -0.78699 0.00106 -0.00750 0.00000 -0.00682 -0.79381 D18 1.30492 0.00046 0.02207 0.00000 0.02193 1.32685 D19 1.25854 0.00138 0.02445 0.00000 0.02465 1.28318 D20 1.74981 0.00037 0.02708 0.00000 0.02706 1.77687 D21 0.97911 -0.00035 -0.00383 0.00000 -0.00273 0.97637 D22 -0.95737 -0.00079 -0.00720 0.00000 -0.00723 -0.96459 D23 1.70359 0.00095 0.02631 0.00000 0.02608 1.72967 D24 1.70696 0.00115 0.02951 0.00000 0.02907 1.73603 D25 1.31449 0.00114 0.03194 0.00000 0.03182 1.34632 D26 -0.02769 0.00082 0.04486 0.00000 0.04481 0.01713 D27 -3.14044 -0.00102 -0.04086 0.00000 -0.04023 3.10251 D28 -1.12341 0.00008 0.00869 0.00000 0.00833 -1.11508 D29 -1.12004 0.00028 0.01190 0.00000 0.01133 -1.10871 D30 -1.51251 0.00027 0.01433 0.00000 0.01407 -1.49843 D31 -2.85469 -0.00005 0.02724 0.00000 0.02707 -2.82762 D32 0.31574 -0.00189 -0.05847 0.00000 -0.05798 0.25776 D33 -1.53437 -0.00031 0.00488 0.00000 0.00473 -1.52964 D34 -1.58080 0.00061 0.00725 0.00000 0.00744 -1.57337 D35 -1.08955 -0.00040 0.00982 0.00000 0.00979 -1.07976 D36 0.55393 -0.00022 0.02973 0.00000 0.02877 0.58270 D37 2.65685 0.00029 -0.02487 0.00000 -0.02421 2.63264 D38 1.30376 0.00047 0.02249 0.00000 0.02237 1.32613 D39 1.25732 0.00140 0.02486 0.00000 0.02508 1.28240 D40 1.74858 0.00039 0.02743 0.00000 0.02743 1.77601 D41 -2.89113 0.00056 0.04734 0.00000 0.04641 -2.84472 D42 -0.78821 0.00107 -0.00726 0.00000 -0.00657 -0.79478 Item Value Threshold Converged? Maximum Force 0.006672 0.000450 NO RMS Force 0.001366 0.000300 NO Maximum Displacement 0.082856 0.001800 NO RMS Displacement 0.018512 0.001200 NO Predicted change in Energy=-2.580062D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423263 0.029397 -0.289636 2 1 0 1.830717 -0.013015 -1.284633 3 6 0 1.248015 1.196827 0.304962 4 1 0 1.481126 2.129147 -0.168107 5 1 0 0.811452 1.266339 1.280417 6 6 0 0.735811 -1.228365 0.204718 7 1 0 1.226152 -2.105545 -0.207754 8 1 0 0.824261 -1.292617 1.286820 9 6 0 -1.423475 0.034838 0.289816 10 1 0 -1.831933 -0.006130 1.284456 11 6 0 -1.243077 1.201510 -0.304685 12 1 0 -1.473609 2.134693 0.167924 13 1 0 -0.805482 1.269432 -1.279836 14 6 0 -0.740429 -1.225440 -0.204153 15 1 0 -1.234058 -2.100669 0.208378 16 1 0 -0.829027 -1.289819 -1.286358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076028 0.000000 3 C 1.321798 2.080882 0.000000 4 H 2.104059 2.440840 1.071147 0.000000 5 H 2.090312 3.042224 1.070949 1.814145 0.000000 6 C 1.516226 2.212252 2.480717 3.459390 2.717792 7 H 2.145585 2.429784 3.342008 4.242546 3.708939 8 H 2.142834 3.043469 2.709417 3.775811 2.558995 9 C 2.905118 3.615376 2.913298 3.610059 2.737295 10 H 3.615982 4.473842 3.448564 4.200678 2.933713 11 C 2.912636 3.447256 2.564612 2.881049 2.595735 12 H 3.610194 4.200135 2.881946 2.973786 2.685737 13 H 2.735962 2.931593 2.594939 2.683957 3.028098 14 C 2.502696 3.041085 3.174978 4.023662 3.289566 15 H 3.441883 3.997527 4.128377 5.040368 4.082906 16 H 2.794029 2.950334 3.609683 4.275116 3.976613 6 7 8 9 10 6 C 0.000000 7 H 1.086284 0.000000 8 H 1.087610 1.748176 0.000000 9 C 2.503086 3.442287 2.794364 0.000000 10 H 3.041874 3.998264 2.951342 1.076023 0.000000 11 C 3.174867 4.128329 3.609355 1.321778 2.080988 12 H 4.024059 5.040780 4.275346 2.103987 2.440934 13 H 3.289145 4.082569 3.975912 2.090441 3.042409 14 C 1.531819 2.154539 2.162352 1.516198 2.212251 15 H 2.154370 2.495159 2.460216 2.145438 2.429505 16 H 2.162361 2.460195 3.058532 2.142990 3.043478 11 12 13 14 15 11 C 0.000000 12 H 1.071137 0.000000 13 H 1.070991 1.814133 0.000000 14 C 2.480493 3.459261 2.717667 0.000000 15 H 3.341811 4.242324 3.708914 1.086222 0.000000 16 H 2.709582 3.775937 2.559367 1.087733 1.748075 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 1.423739 0.030703 -0.287192 2 1 0 1.833077 -0.010995 -1.281446 3 6 0 1.245557 1.197812 0.307163 4 1 0 1.478058 2.130533 -0.165416 5 1 0 0.807102 1.266565 1.281822 6 6 0 0.737374 -1.228180 0.205819 7 1 0 1.229855 -2.104554 -0.205816 8 1 0 0.823947 -1.292368 1.288076 9 6 0 -1.424059 0.031601 0.287053 10 1 0 -1.834270 -0.010083 1.280941 11 6 0 -1.244421 1.198598 -0.307038 12 1 0 -1.477292 2.131382 0.165211 13 1 0 -0.805151 1.267281 -1.281383 14 6 0 -0.738119 -1.227561 -0.205751 15 1 0 -1.231116 -2.103599 0.205818 16 1 0 -0.824637 -1.292003 -1.288121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5660441 3.8521361 2.3929403 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9042087384 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.664675132 A.U. after 11 cycles Convg = 0.4210D-08 -V/T = 2.0011 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.56D-03 2.25D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.25D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-09 7.65D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-12 3.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-14 1.89D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.008166287 0.002245213 -0.001777086 2 1 0.001919285 0.000178741 0.000637284 3 6 0.014999182 -0.007204515 0.001174775 4 1 0.008445634 0.001133646 0.000868200 5 1 0.001682180 0.000608096 0.000397999 6 6 0.030512473 0.003060757 0.009389591 7 1 -0.002107116 -0.000197453 0.000763521 8 1 -0.002897966 0.000129563 -0.001677151 9 6 0.008286007 0.002190973 0.001772402 10 1 -0.001927959 0.000200782 -0.000648954 11 6 -0.015105876 -0.007073319 -0.001210491 12 1 -0.008404914 0.001179213 -0.000861330 13 1 -0.001703865 0.000594460 -0.000356359 14 6 -0.030505567 0.003052017 -0.009484851 15 1 0.002073140 -0.000246312 -0.000744517 16 1 0.002901651 0.000148139 0.001756968 ------------------------------------------------------------------- Cartesian Forces: Max 0.030512473 RMS 0.007855144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010182714 RMS 0.002178232 Search for a local minimum. Step number 13 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 -- analytic derivatives used. ITU= 0 0 0 1 0 0 -1 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00361 0.00369 0.00438 0.00577 0.00994 Eigenvalues --- 0.01544 0.01597 0.01888 0.01995 0.02116 Eigenvalues --- 0.02944 0.03832 0.04490 0.04871 0.05621 Eigenvalues --- 0.05798 0.08100 0.08462 0.08998 0.09633 Eigenvalues --- 0.10584 0.10924 0.11029 0.11622 0.12981 Eigenvalues --- 0.13492 0.14896 0.15078 0.22910 0.26952 Eigenvalues --- 0.27930 0.28607 0.30297 0.30428 0.33941 Eigenvalues --- 0.34223 0.35599 0.37612 0.38929 0.38990 Eigenvalues --- 0.64034 0.68415 RFO step: Lambda=-1.15750255D-02 EMin= 3.60573322D-03 Quintic linear search produced a step of -0.00534. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.01796939 RMS(Int)= 0.00019200 Iteration 2 RMS(Cart)= 0.00021896 RMS(Int)= 0.00005981 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03340 0.00013 0.00000 0.00007 0.00007 2.03347 R2 2.49784 -0.00530 -0.00003 -0.00337 -0.00342 2.49441 R3 2.86525 -0.00394 -0.00011 -0.00765 -0.00777 2.85748 R4 2.02417 -0.00038 -0.00001 0.00035 0.00033 2.02450 R5 2.02380 -0.00011 -0.00001 0.00015 0.00014 2.02394 R6 4.84641 0.00512 -0.00085 0.09258 0.09171 4.93812 R7 5.44609 0.00651 -0.00081 0.13898 0.13815 5.58424 R8 4.90372 0.00291 -0.00036 0.05804 0.05778 4.96150 R9 5.44439 0.00652 -0.00081 0.13920 0.13837 5.58276 R10 4.90523 0.00291 -0.00036 0.05795 0.05769 4.96292 R11 2.05278 -0.00353 0.00000 -0.00185 -0.00179 2.05099 R12 2.05529 -0.00298 -0.00001 -0.00260 -0.00255 2.05274 R13 2.89472 0.01018 0.00068 0.02817 0.02882 2.92353 R14 4.07117 0.00343 0.00046 0.01319 0.01362 4.08479 R15 4.08627 0.00256 0.00042 0.01003 0.01040 4.09667 R16 4.07149 0.00339 0.00046 0.01308 0.01351 4.08500 R17 4.08625 0.00258 0.00042 0.01006 0.01042 4.09668 R18 2.03339 0.00012 0.00000 0.00007 0.00007 2.03346 R19 2.49780 -0.00527 -0.00003 -0.00335 -0.00340 2.49440 R20 2.86520 -0.00392 -0.00011 -0.00761 -0.00773 2.85747 R21 2.02416 -0.00038 -0.00001 0.00036 0.00034 2.02450 R22 2.02388 -0.00014 -0.00001 0.00011 0.00010 2.02398 R23 2.05266 -0.00351 0.00000 -0.00181 -0.00175 2.05091 R24 2.05552 -0.00303 -0.00002 -0.00269 -0.00263 2.05289 A1 2.09553 -0.00003 0.00000 -0.00030 -0.00045 2.09508 A2 2.02693 0.00080 0.00001 0.00182 0.00174 2.02866 A3 2.12454 -0.00058 -0.00004 0.00456 0.00451 2.12905 A4 2.14268 -0.00048 0.00000 -0.00208 -0.00213 2.14055 A5 2.11894 0.00074 0.00002 0.00232 0.00239 2.12132 A6 1.59426 0.00045 0.00016 -0.00962 -0.00948 1.58478 A7 1.97277 -0.00015 0.00022 -0.02102 -0.02072 1.95206 A8 1.42518 0.00065 0.00012 -0.00001 0.00014 1.42532 A9 2.02026 -0.00023 -0.00002 0.00006 0.00005 2.02031 A10 1.47190 0.00139 -0.00006 0.03820 0.03816 1.51006 A11 1.44863 0.00102 -0.00001 0.02506 0.02513 1.47377 A12 1.19955 -0.00075 0.00020 -0.01348 -0.01330 1.18625 A13 1.80479 -0.00130 0.00027 -0.02104 -0.02083 1.78396 A14 0.66734 -0.00088 0.00009 -0.01550 -0.01530 0.65204 A15 1.91919 0.00217 0.00011 0.00655 0.00663 1.92583 A16 1.91402 0.00210 0.00012 0.00700 0.00716 1.92118 A17 1.92659 -0.00024 -0.00011 -0.00185 -0.00200 1.92459 A18 2.42037 -0.00113 -0.00016 -0.00185 -0.00215 2.41822 A19 1.69800 -0.00005 -0.00007 -0.00811 -0.00822 1.68978 A20 1.86855 0.00121 0.00011 0.00542 0.00544 1.87399 A21 1.65733 -0.00260 -0.00006 -0.01489 -0.01493 1.64239 A22 1.61269 -0.00113 -0.00008 -0.00020 -0.00021 1.61247 A23 1.61957 -0.00169 -0.00010 -0.00155 -0.00160 1.61797 A24 2.40870 -0.00358 -0.00016 -0.00831 -0.00855 2.40014 A25 0.83385 -0.00166 -0.00006 -0.00169 -0.00174 0.83210 A26 2.09575 -0.00006 -0.00001 -0.00038 -0.00053 2.09522 A27 2.02697 0.00080 0.00001 0.00181 0.00172 2.02869 A28 2.12428 -0.00054 -0.00003 0.00467 0.00462 2.12890 A29 1.59484 0.00042 0.00016 -0.00973 -0.00959 1.58525 A30 0.66745 -0.00088 0.00009 -0.01551 -0.01531 0.65214 A31 1.97352 -0.00018 0.00022 -0.02115 -0.02085 1.95267 A32 1.47272 0.00138 -0.00006 0.03811 0.03806 1.51078 A33 1.19867 -0.00074 0.00020 -0.01342 -0.01323 1.18543 A34 1.42570 0.00063 0.00012 -0.00010 0.00004 1.42574 A35 1.44965 0.00101 -0.00001 0.02494 0.02501 1.47467 A36 1.80393 -0.00129 0.00027 -0.02097 -0.02076 1.78317 A37 2.14260 -0.00045 0.00000 -0.00206 -0.00211 2.14050 A38 2.11913 0.00071 0.00002 0.00226 0.00233 2.12146 A39 2.02019 -0.00023 -0.00002 0.00008 0.00007 2.02026 A40 1.92707 -0.00028 -0.00011 -0.00198 -0.00212 1.92495 A41 0.83387 -0.00166 -0.00006 -0.00169 -0.00175 0.83212 A42 2.42080 -0.00117 -0.00016 -0.00195 -0.00226 2.41854 A43 1.65720 -0.00258 -0.00006 -0.01485 -0.01489 1.64231 A44 1.61932 -0.00167 -0.00010 -0.00148 -0.00153 1.61779 A45 1.69831 -0.00008 -0.00007 -0.00818 -0.00829 1.69002 A46 1.61275 -0.00114 -0.00008 -0.00021 -0.00022 1.61252 A47 2.40850 -0.00355 -0.00016 -0.00825 -0.00850 2.40001 A48 1.91909 0.00218 0.00011 0.00657 0.00665 1.92574 A49 1.91414 0.00208 0.00012 0.00696 0.00711 1.92126 A50 1.86832 0.00123 0.00011 0.00548 0.00551 1.87382 D1 0.01796 -0.00056 -0.00024 -0.00422 -0.00446 0.01350 D2 3.10241 0.00013 0.00022 0.00247 0.00262 3.10503 D3 1.72900 0.00097 -0.00014 0.02460 0.02447 1.75347 D4 1.73533 0.00089 -0.00015 0.02935 0.02909 1.76442 D5 1.34551 0.00130 -0.00017 0.02722 0.02707 1.37258 D6 -2.82680 -0.00147 -0.00014 -0.02888 -0.02900 -2.85580 D7 0.25765 -0.00078 0.00031 -0.02219 -0.02192 0.23573 D8 -1.11576 0.00006 -0.00005 -0.00006 -0.00007 -1.11583 D9 -1.10943 -0.00003 -0.00006 0.00469 0.00455 -1.10489 D10 -1.49925 0.00038 -0.00008 0.00256 0.00253 -1.49672 D11 0.58342 -0.00196 -0.00015 -0.01061 -0.01084 0.57257 D12 2.63362 0.00204 0.00013 0.00403 0.00416 2.63779 D13 -1.52889 -0.00054 -0.00003 -0.00430 -0.00434 -1.53324 D14 -1.57256 0.00090 -0.00004 0.00975 0.00972 -1.56285 D15 -1.07888 -0.00108 -0.00005 -0.00840 -0.00854 -1.08742 D16 -2.84402 -0.00120 -0.00025 0.01277 0.01245 -2.83157 D17 -0.79381 0.00280 0.00004 0.02741 0.02745 -0.76636 D18 1.32685 0.00022 -0.00012 0.01908 0.01895 1.34580 D19 1.28318 0.00166 -0.00013 0.03313 0.03301 1.31619 D20 1.77687 -0.00032 -0.00014 0.01498 0.01475 1.79162 D21 0.97637 0.00047 0.00001 -0.01184 -0.01191 0.96447 D22 -0.96459 -0.00067 0.00004 -0.01727 -0.01738 -0.98197 D23 1.72967 0.00097 -0.00014 0.02460 0.02447 1.75414 D24 1.73603 0.00090 -0.00016 0.02936 0.02910 1.76513 D25 1.34632 0.00129 -0.00017 0.02719 0.02704 1.37336 D26 0.01713 -0.00053 -0.00024 -0.00402 -0.00426 0.01287 D27 3.10251 0.00013 0.00021 0.00247 0.00262 3.10512 D28 -1.11508 0.00005 -0.00004 -0.00012 -0.00013 -1.11521 D29 -1.10871 -0.00002 -0.00006 0.00464 0.00450 -1.10422 D30 -1.49843 0.00037 -0.00008 0.00247 0.00244 -1.49599 D31 -2.82762 -0.00145 -0.00014 -0.02874 -0.02886 -2.85648 D32 0.25776 -0.00079 0.00031 -0.02225 -0.02198 0.23578 D33 -1.52964 -0.00056 -0.00003 -0.00430 -0.00435 -1.53398 D34 -1.57337 0.00089 -0.00004 0.00977 0.00973 -1.56364 D35 -1.07976 -0.00107 -0.00005 -0.00837 -0.00850 -1.08826 D36 0.58270 -0.00197 -0.00015 -0.01060 -0.01084 0.57186 D37 2.63264 0.00205 0.00013 0.00409 0.00423 2.63686 D38 1.32613 0.00020 -0.00012 0.01912 0.01898 1.34511 D39 1.28240 0.00165 -0.00013 0.03319 0.03306 1.31546 D40 1.77601 -0.00031 -0.00015 0.01506 0.01483 1.79084 D41 -2.84472 -0.00121 -0.00025 0.01282 0.01249 -2.83223 D42 -0.79478 0.00281 0.00004 0.02752 0.02756 -0.76722 Item Value Threshold Converged? Maximum Force 0.010183 0.000450 NO RMS Force 0.002178 0.000300 NO Maximum Displacement 0.101421 0.001800 NO RMS Displacement 0.018060 0.001200 NO Predicted change in Energy=-3.939766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430155 0.025831 -0.292480 2 1 0 1.844741 -0.025257 -1.284158 3 6 0 1.274333 1.195484 0.299127 4 1 0 1.534796 2.121187 -0.173062 5 1 0 0.833840 1.277051 1.271958 6 6 0 0.742356 -1.223690 0.209635 7 1 0 1.224192 -2.108064 -0.194932 8 1 0 0.816076 -1.280590 1.291899 9 6 0 -1.430328 0.031293 0.292638 10 1 0 -1.845896 -0.018294 1.283976 11 6 0 -1.269463 1.200305 -0.298865 12 1 0 -1.527231 2.126961 0.172922 13 1 0 -0.827951 1.280263 -1.271394 14 6 0 -0.746964 -1.220803 -0.209096 15 1 0 -1.232123 -2.103259 0.195581 16 1 0 -0.820826 -1.277836 -1.291422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076066 0.000000 3 C 1.319987 2.079030 0.000000 4 H 2.101363 2.436765 1.071322 0.000000 5 H 2.090122 3.041654 1.071021 1.814383 0.000000 6 C 1.512115 2.209731 2.478591 3.458702 2.718567 7 H 2.146031 2.430963 3.340664 4.240698 3.709872 8 H 2.143382 3.044681 2.706758 3.772898 2.557781 9 C 2.919719 3.635321 2.944584 3.657389 2.763592 10 H 3.635886 4.496238 3.489844 4.257865 2.976415 11 C 2.944039 3.488706 2.613143 2.954271 2.626263 12 H 3.657523 4.257384 2.955053 3.081516 2.739504 13 H 2.762411 2.974530 2.625514 2.737893 3.038124 14 C 2.510159 3.049922 3.190984 4.046805 3.306318 15 H 3.443683 3.996850 4.144243 5.063367 4.105276 16 H 2.786458 2.945208 3.610658 4.284045 3.979483 6 7 8 9 10 6 C 0.000000 7 H 1.085338 0.000000 8 H 1.086263 1.749840 0.000000 9 C 2.510464 3.443988 2.786735 0.000000 10 H 3.050612 3.997468 2.946107 1.076061 0.000000 11 C 3.190884 4.144204 3.610380 1.319978 2.079097 12 H 4.047127 5.063703 4.284227 2.101321 2.436823 13 H 3.305918 4.104975 3.978852 2.090210 3.041772 14 C 1.547068 2.161687 2.167869 1.512107 2.209738 15 H 2.161575 2.487169 2.464512 2.145930 2.430721 16 H 2.167865 2.464481 3.058268 2.143492 3.044650 11 12 13 14 15 11 C 0.000000 12 H 1.071317 0.000000 13 H 1.071046 1.814371 0.000000 14 C 2.478473 3.458653 2.718523 0.000000 15 H 3.340570 4.240562 3.709931 1.085297 0.000000 16 H 2.706959 3.773057 2.558187 1.086342 1.749762 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 1.430675 0.027330 -0.289847 2 1 0 1.847277 -0.022993 -1.280719 3 6 0 1.271734 1.196677 0.301532 4 1 0 1.531558 2.122850 -0.170089 5 1 0 0.829210 1.277437 1.273508 6 6 0 0.744002 -1.223382 0.210845 7 1 0 1.228113 -2.106916 -0.192841 8 1 0 0.815711 -1.280232 1.293247 9 6 0 -1.430947 0.027939 0.289699 10 1 0 -1.848360 -0.022415 1.280223 11 6 0 -1.270897 1.197261 -0.301413 12 1 0 -1.531142 2.123450 0.169932 13 1 0 -0.827628 1.278028 -1.273075 14 6 0 -0.744502 -1.222972 -0.210785 15 1 0 -1.228963 -2.106270 0.192888 16 1 0 -0.816160 -1.280054 -1.293257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5836664 3.7733479 2.3665277 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2806573265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.668623951 A.U. after 10 cycles Convg = 0.8599D-08 -V/T = 2.0012 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-01 1.86D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.41D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-05 1.28D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-07 1.22D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-09 7.76D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-12 3.62D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 1.80D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 53.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.006881151 0.001485511 -0.002352048 2 1 0.001733744 0.000046435 0.000627303 3 6 0.013431775 -0.004864943 0.001552931 4 1 0.007455476 0.000946730 0.000695267 5 1 0.001449461 0.000411552 0.000354845 6 6 0.020591748 0.002025310 0.007150938 7 1 -0.001351322 -0.000288020 0.000662470 8 1 -0.001977204 0.000198550 -0.001054779 9 6 0.006965104 0.001446379 0.002353545 10 1 -0.001739938 0.000062586 -0.000635186 11 6 -0.013509495 -0.004769300 -0.001579082 12 1 -0.007423306 0.000983268 -0.000689073 13 1 -0.001464621 0.000403801 -0.000328752 14 6 -0.020588125 0.002021432 -0.007214261 15 1 0.001328065 -0.000319822 -0.000649969 16 1 0.001979792 0.000210531 0.001105852 ------------------------------------------------------------------- Cartesian Forces: Max 0.020591748 RMS 0.005818032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006819612 RMS 0.001591698 Search for a local minimum. Step number 14 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 -- analytic derivatives used. DE= -3.95D-03 DEPred=-3.94D-03 R= 1.00D+00 SS= 1.41D+00 RLast= 2.76D-01 DXNew= 4.2426D-01 8.2814D-01 Trust test= 1.00D+00 RLast= 2.76D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 0 1 0 0 -1 0 0 0 0 0 0 Use linear search instead of GDIIS. Linear search step of 0.502 exceeds DXMaxT= 0.424 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03156453 RMS(Int)= 0.00809726 Iteration 2 RMS(Cart)= 0.00562541 RMS(Int)= 0.00036719 Iteration 3 RMS(Cart)= 0.00002006 RMS(Int)= 0.00036644 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03347 0.00009 0.00014 0.00000 0.00014 2.03361 R2 2.49441 -0.00327 -0.00684 0.00000 -0.00701 2.48740 R3 2.85748 -0.00253 -0.01554 0.00000 -0.01560 2.84188 R4 2.02450 -0.00024 0.00066 0.00000 0.00065 2.02515 R5 2.02394 -0.00007 0.00027 0.00000 0.00029 2.02422 R6 4.93812 0.00435 0.18342 0.00000 0.18331 5.12143 R7 5.58424 0.00575 0.27630 0.00000 0.27609 5.86033 R8 4.96150 0.00255 0.11556 0.00000 0.11616 5.07766 R9 5.58276 0.00575 0.27674 0.00000 0.27652 5.85928 R10 4.96292 0.00255 0.11538 0.00000 0.11597 5.07889 R11 2.05099 -0.00228 -0.00358 0.00000 -0.00323 2.04776 R12 2.05274 -0.00193 -0.00509 0.00000 -0.00465 2.04809 R13 2.92353 0.00682 0.05763 0.00000 0.05737 2.98090 R14 4.08479 0.00233 0.02723 0.00000 0.02701 4.11179 R15 4.09667 0.00174 0.02080 0.00000 0.02051 4.11718 R16 4.08500 0.00231 0.02701 0.00000 0.02679 4.11179 R17 4.09668 0.00176 0.02085 0.00000 0.02056 4.11723 R18 2.03346 0.00008 0.00015 0.00000 0.00015 2.03361 R19 2.49440 -0.00326 -0.00680 0.00000 -0.00697 2.48743 R20 2.85747 -0.00251 -0.01546 0.00000 -0.01552 2.84195 R21 2.02450 -0.00024 0.00068 0.00000 0.00066 2.02516 R22 2.02398 -0.00010 0.00020 0.00000 0.00022 2.02420 R23 2.05091 -0.00227 -0.00349 0.00000 -0.00314 2.04777 R24 2.05289 -0.00197 -0.00526 0.00000 -0.00482 2.04807 A1 2.09508 -0.00002 -0.00089 0.00000 -0.00175 2.09333 A2 2.02866 0.00053 0.00347 0.00000 0.00285 2.03151 A3 2.12905 -0.00034 0.00902 0.00000 0.00892 2.13797 A4 2.14055 -0.00032 -0.00427 0.00000 -0.00463 2.13592 A5 2.12132 0.00049 0.00477 0.00000 0.00496 2.12628 A6 1.58478 0.00017 -0.01895 0.00000 -0.01909 1.56570 A7 1.95206 -0.00032 -0.04144 0.00000 -0.04099 1.91106 A8 1.42532 0.00042 0.00027 0.00000 0.00041 1.42573 A9 2.02031 -0.00015 0.00010 0.00000 0.00014 2.02045 A10 1.51006 0.00130 0.07631 0.00000 0.07638 1.58644 A11 1.47377 0.00094 0.05027 0.00000 0.05082 1.52459 A12 1.18625 -0.00063 -0.02659 0.00000 -0.02657 1.15968 A13 1.78396 -0.00108 -0.04166 0.00000 -0.04203 1.74194 A14 0.65204 -0.00073 -0.03060 0.00000 -0.02993 0.62210 A15 1.92583 0.00143 0.01327 0.00000 0.01307 1.93890 A16 1.92118 0.00140 0.01431 0.00000 0.01452 1.93570 A17 1.92459 -0.00016 -0.00399 0.00000 -0.00418 1.92042 A18 2.41822 -0.00076 -0.00431 0.00000 -0.00521 2.41301 A19 1.68978 -0.00013 -0.01644 0.00000 -0.01671 1.67307 A20 1.87399 0.00081 0.01089 0.00000 0.01033 1.88432 A21 1.64239 -0.00181 -0.02987 0.00000 -0.02978 1.61261 A22 1.61247 -0.00070 -0.00043 0.00000 -0.00001 1.61247 A23 1.61797 -0.00107 -0.00319 0.00000 -0.00284 1.61512 A24 2.40014 -0.00238 -0.01711 0.00000 -0.01760 2.38255 A25 0.83210 -0.00108 -0.00349 0.00000 -0.00344 0.82866 A26 2.09522 -0.00004 -0.00106 0.00000 -0.00193 2.09329 A27 2.02869 0.00053 0.00344 0.00000 0.00282 2.03151 A28 2.12890 -0.00031 0.00924 0.00000 0.00915 2.13805 A29 1.58525 0.00015 -0.01917 0.00000 -0.01931 1.56595 A30 0.65214 -0.00073 -0.03062 0.00000 -0.02995 0.62219 A31 1.95267 -0.00034 -0.04170 0.00000 -0.04125 1.91142 A32 1.51078 0.00130 0.07612 0.00000 0.07619 1.58696 A33 1.18543 -0.00062 -0.02647 0.00000 -0.02645 1.15899 A34 1.42574 0.00040 0.00009 0.00000 0.00022 1.42596 A35 1.47467 0.00093 0.05003 0.00000 0.05057 1.52524 A36 1.78317 -0.00107 -0.04151 0.00000 -0.04189 1.74128 A37 2.14050 -0.00031 -0.00421 0.00000 -0.00456 2.13594 A38 2.12146 0.00047 0.00465 0.00000 0.00483 2.12629 A39 2.02026 -0.00015 0.00014 0.00000 0.00018 2.02044 A40 1.92495 -0.00019 -0.00423 0.00000 -0.00440 1.92055 A41 0.83212 -0.00108 -0.00350 0.00000 -0.00345 0.82867 A42 2.41854 -0.00078 -0.00451 0.00000 -0.00540 2.41314 A43 1.64231 -0.00180 -0.02978 0.00000 -0.02970 1.61261 A44 1.61779 -0.00106 -0.00306 0.00000 -0.00271 1.61508 A45 1.69002 -0.00015 -0.01658 0.00000 -0.01684 1.67317 A46 1.61252 -0.00070 -0.00045 0.00000 -0.00003 1.61249 A47 2.40001 -0.00236 -0.01700 0.00000 -0.01749 2.38251 A48 1.92574 0.00144 0.01331 0.00000 0.01310 1.93884 A49 1.92126 0.00139 0.01423 0.00000 0.01443 1.93569 A50 1.87382 0.00082 0.01102 0.00000 0.01046 1.88428 D1 0.01350 -0.00040 -0.00892 0.00000 -0.00895 0.00455 D2 3.10503 0.00009 0.00524 0.00000 0.00478 3.10981 D3 1.75347 0.00089 0.04894 0.00000 0.04897 1.80245 D4 1.76442 0.00089 0.05818 0.00000 0.05758 1.82199 D5 1.37258 0.00113 0.05415 0.00000 0.05431 1.42689 D6 -2.85580 -0.00124 -0.05800 0.00000 -0.05788 -2.91368 D7 0.23573 -0.00075 -0.04384 0.00000 -0.04415 0.19158 D8 -1.11583 0.00005 -0.00014 0.00000 0.00004 -1.11579 D9 -1.10489 0.00005 0.00910 0.00000 0.00865 -1.09624 D10 -1.49672 0.00029 0.00506 0.00000 0.00537 -1.49135 D11 0.57257 -0.00139 -0.02169 0.00000 -0.02219 0.55039 D12 2.63779 0.00136 0.00833 0.00000 0.00836 2.64615 D13 -1.53324 -0.00039 -0.00868 0.00000 -0.00881 -1.54204 D14 -1.56285 0.00069 0.01943 0.00000 0.01943 -1.54342 D15 -1.08742 -0.00080 -0.01707 0.00000 -0.01756 -1.10498 D16 -2.83157 -0.00065 0.02489 0.00000 0.02440 -2.80717 D17 -0.76636 0.00210 0.05491 0.00000 0.05495 -0.71141 D18 1.34580 0.00035 0.03789 0.00000 0.03778 1.38359 D19 1.31619 0.00143 0.06601 0.00000 0.06602 1.38221 D20 1.79162 -0.00006 0.02951 0.00000 0.02903 1.82065 D21 0.96447 0.00014 -0.02381 0.00000 -0.02431 0.94016 D22 -0.98197 -0.00069 -0.03475 0.00000 -0.03566 -1.01763 D23 1.75414 0.00089 0.04893 0.00000 0.04896 1.80310 D24 1.76513 0.00090 0.05819 0.00000 0.05757 1.82271 D25 1.37336 0.00112 0.05408 0.00000 0.05424 1.42759 D26 0.01287 -0.00038 -0.00852 0.00000 -0.00855 0.00432 D27 3.10512 0.00009 0.00523 0.00000 0.00477 3.10989 D28 -1.11521 0.00004 -0.00027 0.00000 -0.00009 -1.11530 D29 -1.10422 0.00005 0.00899 0.00000 0.00853 -1.09569 D30 -1.49599 0.00028 0.00488 0.00000 0.00519 -1.49080 D31 -2.85648 -0.00123 -0.05772 0.00000 -0.05760 -2.91408 D32 0.23578 -0.00076 -0.04397 0.00000 -0.04428 0.19150 D33 -1.53398 -0.00040 -0.00869 0.00000 -0.00882 -1.54280 D34 -1.56364 0.00068 0.01947 0.00000 0.01945 -1.54418 D35 -1.08826 -0.00080 -0.01700 0.00000 -0.01749 -1.10575 D36 0.57186 -0.00139 -0.02168 0.00000 -0.02219 0.54967 D37 2.63686 0.00137 0.00845 0.00000 0.00848 2.64534 D38 1.34511 0.00034 0.03797 0.00000 0.03786 1.38297 D39 1.31546 0.00142 0.06613 0.00000 0.06613 1.38159 D40 1.79084 -0.00006 0.02966 0.00000 0.02919 1.82003 D41 -2.83223 -0.00065 0.02498 0.00000 0.02449 -2.80773 D42 -0.76722 0.00211 0.05512 0.00000 0.05516 -0.71206 Item Value Threshold Converged? Maximum Force 0.006820 0.000450 NO RMS Force 0.001592 0.000300 NO Maximum Displacement 0.202406 0.001800 NO RMS Displacement 0.036465 0.001200 NO Predicted change in Energy=-5.905937D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444007 0.018867 -0.297741 2 1 0 1.872956 -0.050599 -1.282249 3 6 0 1.326836 1.192563 0.286458 4 1 0 1.641904 2.102112 -0.184624 5 1 0 0.878496 1.300062 1.253334 6 6 0 0.755204 -1.213669 0.219946 7 1 0 1.219925 -2.112265 -0.168399 8 1 0 0.799042 -1.255564 1.302052 9 6 0 -1.444104 0.024376 0.297847 10 1 0 -1.873998 -0.043470 1.282052 11 6 0 -1.322105 1.197662 -0.286224 12 1 0 -1.634259 2.108360 0.184586 13 1 0 -0.872763 1.303513 -1.252802 14 6 0 -0.759783 -1.210857 -0.219462 15 1 0 -1.227900 -2.107599 0.169102 16 1 0 -0.803750 -1.252911 -1.301546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076141 0.000000 3 C 1.316275 2.074739 0.000000 4 H 2.095678 2.427412 1.071665 0.000000 5 H 2.089760 3.040134 1.071173 1.814883 0.000000 6 C 1.503860 2.204244 2.474094 3.456055 2.720649 7 H 2.146781 2.432607 3.337697 4.235482 3.712395 8 H 2.144643 3.046940 2.702467 3.767574 2.557325 9 C 2.948888 3.674943 3.007141 3.751428 2.816878 10 H 3.675431 4.540414 3.572720 4.372212 3.063027 11 C 3.006837 3.571923 2.710144 3.100597 2.687633 12 H 3.751579 4.371872 3.101153 3.296908 2.847720 13 H 2.816005 3.061611 2.686981 2.846457 3.057391 14 C 2.524885 3.067088 3.222789 4.092076 3.340330 15 H 3.446577 3.994118 4.175107 5.107110 4.150255 16 H 2.770822 2.934396 3.611301 4.299409 3.984348 6 7 8 9 10 6 C 0.000000 7 H 1.083630 0.000000 8 H 1.083803 1.753085 0.000000 9 C 2.525031 3.446690 2.770988 0.000000 10 H 3.067595 3.994507 2.935083 1.076138 0.000000 11 C 3.222723 4.175095 3.611122 1.316292 2.074726 12 H 4.092269 5.107313 4.299497 2.095705 2.427402 13 H 3.339981 4.150038 3.983853 2.089769 3.040119 14 C 1.577427 2.175865 2.178747 1.503896 2.204271 15 H 2.175868 2.470987 2.473465 2.146773 2.432432 16 H 2.178719 2.473413 3.057396 2.144661 3.046827 11 12 13 14 15 11 C 0.000000 12 H 1.071668 0.000000 13 H 1.071161 1.814866 0.000000 14 C 2.474193 3.456178 2.720775 0.000000 15 H 3.337806 4.235526 3.712630 1.083633 0.000000 16 H 2.702754 3.767821 2.557820 1.083793 1.753055 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 1.444747 0.020522 -0.294100 2 1 0 1.876396 -0.048104 -1.277486 3 6 0 1.323917 1.193967 0.289859 4 1 0 1.638566 2.104116 -0.180344 5 1 0 0.872854 1.300591 1.255564 6 6 0 0.756830 -1.213295 0.221711 7 1 0 1.224196 -2.111022 -0.165470 8 1 0 0.797911 -1.255179 1.303925 9 6 0 -1.444918 0.020751 0.293927 10 1 0 -1.877263 -0.047937 1.277000 11 6 0 -1.323521 1.194294 -0.289754 12 1 0 -1.638559 2.104394 0.180290 13 1 0 -0.871844 1.301022 -1.255146 14 6 0 -0.757005 -1.213205 -0.221661 15 1 0 -1.224508 -2.110820 0.165625 16 1 0 -0.798063 -1.255270 -1.303859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6229466 3.6218069 2.3146978 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0966655227 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.674587963 A.U. after 11 cycles Convg = 0.2936D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-03 2.33D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 7.49D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 1.87D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.003896809 -0.000443313 -0.003646104 2 1 0.001340143 -0.000219168 0.000563556 3 6 0.010871952 0.000127672 0.002598246 4 1 0.005595455 0.000734836 0.000390093 5 1 0.001143382 0.000016870 0.000341840 6 6 0.002369475 -0.000227040 0.003075966 7 1 0.000119842 -0.000404958 0.000504977 8 1 -0.000197637 0.000386486 0.000114054 9 6 0.003911006 -0.000449083 0.003658428 10 1 -0.001340719 -0.000215297 -0.000563581 11 6 -0.010888774 0.000150896 -0.002604108 12 1 -0.005578711 0.000752440 -0.000385092 13 1 -0.001147322 0.000022148 -0.000347704 14 6 -0.002379521 -0.000217216 -0.003072166 15 1 -0.000121823 -0.000401567 -0.000505556 16 1 0.000200061 0.000386293 -0.000122848 ------------------------------------------------------------------- Cartesian Forces: Max 0.010888774 RMS 0.002924261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004416877 RMS 0.000831492 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 1 0 0 0 1 0 0 -1 0 0 0 0 0 0 Use linear search instead of GDIIS. Linear search step of 1.004 exceeds DXMaxT= 0.424 scaled by 0.845 Quintic linear search produced a step of 1.69050. Iteration 1 RMS(Cart)= 0.04570874 RMS(Int)= 0.03149783 Iteration 2 RMS(Cart)= 0.02129271 RMS(Int)= 0.00119765 Iteration 3 RMS(Cart)= 0.00022391 RMS(Int)= 0.00117366 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00117366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03361 0.00003 0.00024 0.00000 0.00024 2.03385 R2 2.48740 0.00128 -0.01186 0.00000 -0.01248 2.47492 R3 2.84188 0.00046 -0.02637 0.00000 -0.02647 2.81541 R4 2.02515 0.00001 0.00110 0.00000 0.00153 2.02668 R5 2.02422 -0.00003 0.00049 0.00000 0.00081 2.02503 R6 5.12143 0.00318 0.30988 0.00000 0.30955 5.43098 R7 5.86033 0.00441 0.46673 0.00000 0.46560 6.32593 R8 5.07766 0.00202 0.19636 0.00000 0.19846 5.27612 R9 5.85928 0.00442 0.46745 0.00000 0.46632 6.32559 R10 5.07889 0.00202 0.19605 0.00000 0.19814 5.27703 R11 2.04776 -0.00010 -0.00546 0.00000 -0.00437 2.04340 R12 2.04809 -0.00012 -0.00786 0.00000 -0.00653 2.04156 R13 2.98090 0.00077 0.09698 0.00000 0.09615 3.07706 R14 4.11179 0.00042 0.04566 0.00000 0.04499 4.15678 R15 4.11718 0.00034 0.03467 0.00000 0.03379 4.15098 R16 4.11179 0.00042 0.04529 0.00000 0.04463 4.15641 R17 4.11723 0.00033 0.03475 0.00000 0.03387 4.15111 R18 2.03361 0.00003 0.00025 0.00000 0.00025 2.03385 R19 2.48743 0.00128 -0.01178 0.00000 -0.01238 2.47505 R20 2.84195 0.00046 -0.02623 0.00000 -0.02631 2.81564 R21 2.02516 0.00001 0.00112 0.00000 0.00154 2.02670 R22 2.02420 -0.00003 0.00037 0.00000 0.00069 2.02489 R23 2.04777 -0.00010 -0.00532 0.00000 -0.00422 2.04355 R24 2.04807 -0.00011 -0.00814 0.00000 -0.00682 2.04125 A1 2.09333 0.00006 -0.00296 0.00000 -0.00539 2.08794 A2 2.03151 0.00002 0.00482 0.00000 0.00289 2.03440 A3 2.13797 0.00004 0.01508 0.00000 0.01477 2.15274 A4 2.13592 0.00003 -0.00782 0.00000 -0.00884 2.12708 A5 2.12628 -0.00005 0.00838 0.00000 0.00877 2.13505 A6 1.56570 -0.00024 -0.03227 0.00000 -0.03275 1.53294 A7 1.91106 -0.00057 -0.06930 0.00000 -0.06827 1.84279 A8 1.42573 0.00006 0.00069 0.00000 0.00090 1.42662 A9 2.02045 0.00002 0.00024 0.00000 0.00051 2.02097 A10 1.58644 0.00105 0.12912 0.00000 0.12932 1.71576 A11 1.52459 0.00076 0.08592 0.00000 0.08793 1.61252 A12 1.15968 -0.00041 -0.04492 0.00000 -0.04422 1.11546 A13 1.74194 -0.00072 -0.07105 0.00000 -0.07248 1.66946 A14 0.62210 -0.00048 -0.05060 0.00000 -0.04868 0.57342 A15 1.93890 0.00000 0.02209 0.00000 0.02142 1.96032 A16 1.93570 0.00010 0.02455 0.00000 0.02523 1.96093 A17 1.92042 -0.00003 -0.00706 0.00000 -0.00767 1.91274 A18 2.41301 -0.00009 -0.00881 0.00000 -0.01171 2.40130 A19 1.67307 -0.00032 -0.02824 0.00000 -0.02906 1.64401 A20 1.88432 0.00024 0.01746 0.00000 0.01559 1.89991 A21 1.61261 -0.00030 -0.05035 0.00000 -0.05003 1.56258 A22 1.61247 0.00017 -0.00001 0.00000 0.00130 1.61376 A23 1.61512 0.00013 -0.00481 0.00000 -0.00369 1.61144 A24 2.38255 -0.00018 -0.02975 0.00000 -0.03119 2.35136 A25 0.82866 -0.00005 -0.00582 0.00000 -0.00572 0.82294 A26 2.09329 0.00006 -0.00326 0.00000 -0.00570 2.08758 A27 2.03151 0.00001 0.00476 0.00000 0.00283 2.03434 A28 2.13805 0.00004 0.01547 0.00000 0.01516 2.15320 A29 1.56595 -0.00024 -0.03264 0.00000 -0.03312 1.53283 A30 0.62219 -0.00048 -0.05063 0.00000 -0.04872 0.57347 A31 1.91142 -0.00057 -0.06974 0.00000 -0.06871 1.84270 A32 1.58696 0.00104 0.12879 0.00000 0.12897 1.71593 A33 1.15899 -0.00041 -0.04471 0.00000 -0.04400 1.11499 A34 1.42596 0.00006 0.00037 0.00000 0.00057 1.42654 A35 1.52524 0.00075 0.08549 0.00000 0.08749 1.61273 A36 1.74128 -0.00072 -0.07081 0.00000 -0.07226 1.66902 A37 2.13594 0.00003 -0.00770 0.00000 -0.00870 2.12724 A38 2.12629 -0.00004 0.00817 0.00000 0.00856 2.13485 A39 2.02044 0.00002 0.00030 0.00000 0.00057 2.02100 A40 1.92055 -0.00003 -0.00744 0.00000 -0.00801 1.91254 A41 0.82867 -0.00005 -0.00583 0.00000 -0.00573 0.82294 A42 2.41314 -0.00009 -0.00914 0.00000 -0.01201 2.40113 A43 1.61261 -0.00030 -0.05020 0.00000 -0.04989 1.56272 A44 1.61508 0.00013 -0.00459 0.00000 -0.00347 1.61160 A45 1.67317 -0.00032 -0.02847 0.00000 -0.02928 1.64389 A46 1.61249 0.00017 -0.00005 0.00000 0.00126 1.61376 A47 2.38251 -0.00018 -0.02957 0.00000 -0.03103 2.35149 A48 1.93884 0.00000 0.02214 0.00000 0.02144 1.96028 A49 1.93569 0.00010 0.02440 0.00000 0.02507 1.96076 A50 1.88428 0.00025 0.01768 0.00000 0.01582 1.90010 D1 0.00455 -0.00011 -0.01513 0.00000 -0.01537 -0.01081 D2 3.10981 0.00003 0.00808 0.00000 0.00623 3.11604 D3 1.80245 0.00072 0.08279 0.00000 0.08283 1.88528 D4 1.82199 0.00084 0.09734 0.00000 0.09558 1.91757 D5 1.42689 0.00084 0.09180 0.00000 0.09244 1.51933 D6 -2.91368 -0.00075 -0.09785 0.00000 -0.09751 -3.01119 D7 0.19158 -0.00062 -0.07464 0.00000 -0.07592 0.11566 D8 -1.11579 0.00007 0.00007 0.00000 0.00069 -1.11510 D9 -1.09624 0.00019 0.01462 0.00000 0.01344 -1.08280 D10 -1.49135 0.00019 0.00908 0.00000 0.01030 -1.48104 D11 0.55039 -0.00029 -0.03751 0.00000 -0.03905 0.51134 D12 2.64615 0.00008 0.01414 0.00000 0.01423 2.66038 D13 -1.54204 -0.00011 -0.01489 0.00000 -0.01523 -1.55727 D14 -1.54342 0.00037 0.03285 0.00000 0.03266 -1.51075 D15 -1.10498 -0.00034 -0.02969 0.00000 -0.03122 -1.13620 D16 -2.80717 0.00034 0.04125 0.00000 0.03970 -2.76747 D17 -0.71141 0.00071 0.09289 0.00000 0.09299 -0.61842 D18 1.38359 0.00052 0.06387 0.00000 0.06352 1.44711 D19 1.38221 0.00100 0.11161 0.00000 0.11142 1.49363 D20 1.82065 0.00028 0.04907 0.00000 0.04753 1.86818 D21 0.94016 -0.00047 -0.04109 0.00000 -0.04259 0.89757 D22 -1.01763 -0.00078 -0.06028 0.00000 -0.06320 -1.08083 D23 1.80310 0.00072 0.08277 0.00000 0.08279 1.88589 D24 1.82271 0.00083 0.09733 0.00000 0.09553 1.91823 D25 1.42759 0.00084 0.09169 0.00000 0.09233 1.51992 D26 0.00432 -0.00010 -0.01445 0.00000 -0.01471 -0.01039 D27 3.10989 0.00003 0.00806 0.00000 0.00619 3.11608 D28 -1.11530 0.00007 -0.00014 0.00000 0.00045 -1.11484 D29 -1.09569 0.00019 0.01442 0.00000 0.01319 -1.08250 D30 -1.49080 0.00019 0.00877 0.00000 0.01000 -1.48081 D31 -2.91408 -0.00075 -0.09737 0.00000 -0.09704 -3.01112 D32 0.19150 -0.00062 -0.07486 0.00000 -0.07614 0.11536 D33 -1.54280 -0.00011 -0.01491 0.00000 -0.01527 -1.55807 D34 -1.54418 0.00037 0.03289 0.00000 0.03267 -1.51152 D35 -1.10575 -0.00035 -0.02957 0.00000 -0.03112 -1.13687 D36 0.54967 -0.00029 -0.03751 0.00000 -0.03907 0.51061 D37 2.64534 0.00008 0.01433 0.00000 0.01441 2.65975 D38 1.38297 0.00053 0.06400 0.00000 0.06366 1.44663 D39 1.38159 0.00101 0.11180 0.00000 0.11159 1.49318 D40 1.82003 0.00029 0.04934 0.00000 0.04781 1.86783 D41 -2.80773 0.00034 0.04140 0.00000 0.03986 -2.76788 D42 -0.71206 0.00071 0.09325 0.00000 0.09333 -0.61873 Item Value Threshold Converged? Maximum Force 0.004417 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.339871 0.001800 NO RMS Displacement 0.062731 0.001200 NO Predicted change in Energy=-4.740756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467611 0.007624 -0.305444 2 1 0 1.920963 -0.096106 -1.276043 3 6 0 1.415141 1.186805 0.262025 4 1 0 1.821756 2.060428 -0.208764 5 1 0 0.953656 1.343489 1.216389 6 6 0 0.776146 -1.194585 0.238827 7 1 0 1.211495 -2.116712 -0.120898 8 1 0 0.768325 -1.210218 1.319032 9 6 0 -1.467578 0.013229 0.305438 10 1 0 -1.921851 -0.088676 1.275802 11 6 0 -1.410656 1.192373 -0.261839 12 1 0 -1.814029 2.067521 0.208935 13 1 0 -0.948166 1.347355 -1.215909 14 6 0 -0.780642 -1.191897 -0.238444 15 1 0 -1.219522 -2.112277 0.121709 16 1 0 -0.772940 -1.207772 -1.318484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076267 0.000000 3 C 1.309672 2.065761 0.000000 4 H 2.085371 2.408229 1.072472 0.000000 5 H 2.089177 3.036500 1.071601 1.816221 0.000000 6 C 1.489853 2.193649 2.465739 3.448006 2.725611 7 H 2.147663 2.433219 3.331865 4.222398 3.718576 8 H 2.147338 3.050285 2.698398 3.760453 2.562480 9 C 2.998090 3.741023 3.112754 3.908344 2.908917 10 H 3.741399 4.612937 3.713504 4.564776 3.212969 11 C 3.112869 3.713283 2.873951 3.347361 2.792483 12 H 3.908571 4.564713 3.347539 3.659707 3.033029 13 H 2.908575 3.212335 2.792004 3.032373 3.087558 14 C 2.549114 3.094518 3.275691 4.165450 3.398898 15 H 3.449221 3.985136 4.224343 5.173978 4.226505 16 H 2.742901 2.914569 3.608282 4.317992 3.989442 6 7 8 9 10 6 C 0.000000 7 H 1.081318 0.000000 8 H 1.080346 1.758274 0.000000 9 C 2.549029 3.449035 2.742892 0.000000 10 H 3.094760 3.985167 2.914922 1.076268 0.000000 11 C 3.275720 4.224404 3.608262 1.309742 2.065611 12 H 4.165482 5.174012 4.317921 2.085535 2.408115 13 H 3.398672 4.226458 3.989167 2.089062 3.036260 14 C 1.628308 2.199480 2.196672 1.489972 2.193717 15 H 2.199674 2.443097 2.489744 2.147804 2.433137 16 H 2.196602 2.489651 3.054831 2.147205 3.050031 11 12 13 14 15 11 C 0.000000 12 H 1.072484 0.000000 13 H 1.071525 1.816188 0.000000 14 C 2.466213 3.448455 2.726041 0.000000 15 H 3.332320 4.222767 3.719128 1.081400 0.000000 16 H 2.698866 3.760907 2.563182 1.080184 1.758329 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 1.469101 0.009026 -0.298256 2 1 0 1.927474 -0.093769 -1.266594 3 6 0 1.411502 1.188075 0.268989 4 1 0 1.818741 2.062516 -0.199740 5 1 0 0.944973 1.343810 1.221053 6 6 0 0.777294 -1.194560 0.242526 7 1 0 1.216231 -2.115816 -0.115066 8 1 0 0.764134 -1.210260 1.322677 9 6 0 -1.469094 0.008856 0.298028 10 1 0 -1.927985 -0.093985 1.266117 11 6 0 -1.411662 1.188136 -0.268915 12 1 0 -1.819083 2.062470 0.199881 13 1 0 -0.944740 1.344068 -1.220669 14 6 0 -0.777105 -1.194897 -0.242479 15 1 0 -1.215966 -2.116152 0.115454 16 1 0 -0.764002 -1.210706 -1.322467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7021363 3.3831058 2.2302591 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2723870847 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.679514173 A.U. after 11 cycles Convg = 0.4513D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.47D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.44D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-07 9.67D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-09 6.17D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-12 2.77D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.80D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.002125317 -0.004952883 -0.006232108 2 1 0.000623384 -0.000672854 0.000323623 3 6 0.008069462 0.009694900 0.005080128 4 1 0.002545401 0.000727526 -0.000009582 5 1 0.001072544 -0.000678941 0.000431765 6 6 -0.024326998 -0.004622251 -0.002705448 7 1 0.002464415 -0.000378964 0.000370531 8 1 0.002633462 0.000863831 0.001832739 9 6 -0.002223551 -0.004894022 0.006256559 10 1 -0.000612742 -0.000690731 -0.000309781 11 6 -0.007972456 0.009591083 -0.005047799 12 1 -0.002551736 0.000710020 0.000011975 13 1 -0.001062096 -0.000647511 -0.000492388 14 6 0.024270928 -0.004582616 0.002832219 15 1 -0.002431149 -0.000312988 -0.000393252 16 1 -0.002624185 0.000846403 -0.001949181 ------------------------------------------------------------------- Cartesian Forces: Max 0.024326998 RMS 0.006115085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010449977 RMS 0.002093311 Search for a local minimum. Step number 16 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 -- analytic derivatives used. ITU= 0 0 1 0 0 0 1 0 0 -1 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00231 0.00284 0.00448 0.00941 Eigenvalues --- 0.01494 0.01583 0.01857 0.01947 0.02014 Eigenvalues --- 0.02873 0.03517 0.04172 0.04394 0.04914 Eigenvalues --- 0.06188 0.07052 0.08035 0.09354 0.09613 Eigenvalues --- 0.10273 0.10793 0.11301 0.11737 0.14000 Eigenvalues --- 0.14568 0.14978 0.15627 0.24861 0.28737 Eigenvalues --- 0.30065 0.30413 0.31631 0.32986 0.33401 Eigenvalues --- 0.33892 0.35326 0.37558 0.38866 0.38967 Eigenvalues --- 0.68226 0.73795 RFO step: Lambda=-8.14285091D-03 EMin= 2.28189643D-03 Quintic linear search produced a step of 0.35700. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.830 Iteration 1 RMS(Cart)= 0.03973725 RMS(Int)= 0.01872192 Iteration 2 RMS(Cart)= 0.01259880 RMS(Int)= 0.00083009 Iteration 3 RMS(Cart)= 0.00008418 RMS(Int)= 0.00082535 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00082535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03385 0.00004 0.00009 -0.00012 -0.00004 2.03381 R2 2.47492 0.01045 -0.00445 0.01275 0.00785 2.48277 R3 2.81541 0.00601 -0.00945 0.03394 0.02443 2.83984 R4 2.02668 0.00021 0.00054 -0.00008 0.00070 2.02738 R5 2.02503 -0.00011 0.00029 0.00062 0.00104 2.02607 R6 5.43098 0.00219 0.11051 0.15097 0.26136 5.69234 R7 6.32593 0.00254 0.16622 0.19349 0.35913 6.68507 R8 5.27612 0.00158 0.07085 0.10370 0.17578 5.45190 R9 6.32559 0.00255 0.16648 0.19347 0.35936 6.68495 R10 5.27703 0.00158 0.07074 0.10361 0.17557 5.45260 R11 2.04340 0.00273 -0.00156 0.00695 0.00621 2.04961 R12 2.04156 0.00216 -0.00233 0.00783 0.00656 2.04812 R13 3.07706 -0.00774 0.03433 -0.12595 -0.09264 2.98442 R14 4.15678 -0.00213 0.01606 -0.05798 -0.04240 4.11438 R15 4.15098 -0.00148 0.01206 -0.04656 -0.03502 4.11595 R16 4.15641 -0.00209 0.01593 -0.05757 -0.04212 4.11429 R17 4.15111 -0.00152 0.01209 -0.04670 -0.03514 4.11596 R18 2.03385 0.00004 0.00009 -0.00013 -0.00004 2.03381 R19 2.47505 0.01039 -0.00442 0.01262 0.00775 2.48281 R20 2.81564 0.00597 -0.00939 0.03375 0.02429 2.83993 R21 2.02670 0.00020 0.00055 -0.00010 0.00068 2.02738 R22 2.02489 -0.00005 0.00025 0.00077 0.00115 2.02603 R23 2.04355 0.00270 -0.00151 0.00679 0.00611 2.04966 R24 2.04125 0.00223 -0.00244 0.00815 0.00677 2.04803 A1 2.08794 0.00035 -0.00192 0.00531 0.00207 2.09002 A2 2.03440 -0.00079 0.00103 -0.00625 -0.00632 2.02809 A3 2.15274 0.00047 0.00527 0.00237 0.00830 2.16104 A4 2.12708 0.00075 -0.00316 0.00386 0.00023 2.12731 A5 2.13505 -0.00106 0.00313 -0.00964 -0.00633 2.12873 A6 1.53294 -0.00056 -0.01169 -0.02083 -0.03299 1.49995 A7 1.84279 -0.00070 -0.02437 -0.03407 -0.05797 1.78482 A8 1.42662 -0.00031 0.00032 -0.01003 -0.01016 1.41646 A9 2.02097 0.00031 0.00018 0.00565 0.00604 2.02700 A10 1.71576 0.00029 0.04617 0.03914 0.08531 1.80107 A11 1.61252 0.00034 0.03139 0.03048 0.06284 1.67536 A12 1.11546 -0.00011 -0.01579 -0.01474 -0.03030 1.08516 A13 1.66946 -0.00033 -0.02588 -0.02958 -0.05620 1.61325 A14 0.57342 -0.00018 -0.01738 -0.01877 -0.03498 0.53844 A15 1.96032 -0.00225 0.00765 -0.03514 -0.02811 1.93221 A16 1.96093 -0.00183 0.00901 -0.03139 -0.02199 1.93894 A17 1.91274 0.00008 -0.00274 0.01482 0.01121 1.92396 A18 2.40130 0.00076 -0.00418 0.01741 0.01089 2.41219 A19 1.64401 -0.00075 -0.01037 -0.00497 -0.01572 1.62829 A20 1.89991 -0.00010 0.00557 -0.01520 -0.01124 1.88867 A21 1.56258 0.00209 -0.01786 0.02350 0.00632 1.56889 A22 1.61376 0.00161 0.00046 0.04244 0.04347 1.65723 A23 1.61144 0.00207 -0.00132 0.04779 0.04702 1.65846 A24 2.35136 0.00301 -0.01114 0.04322 0.03046 2.38182 A25 0.82294 0.00140 -0.00204 0.00937 0.00739 0.83033 A26 2.08758 0.00040 -0.00204 0.00567 0.00233 2.08991 A27 2.03434 -0.00079 0.00101 -0.00618 -0.00627 2.02807 A28 2.15320 0.00043 0.00541 0.00191 0.00798 2.16118 A29 1.53283 -0.00052 -0.01182 -0.02051 -0.03280 1.50002 A30 0.57347 -0.00018 -0.01739 -0.01877 -0.03500 0.53847 A31 1.84270 -0.00066 -0.02453 -0.03374 -0.05780 1.78490 A32 1.71593 0.00028 0.04604 0.03916 0.08520 1.80113 A33 1.11499 -0.00011 -0.01571 -0.01473 -0.03019 1.08480 A34 1.42654 -0.00028 0.00021 -0.00978 -0.01001 1.41652 A35 1.61273 0.00035 0.03123 0.03054 0.06273 1.67546 A36 1.66902 -0.00034 -0.02580 -0.02957 -0.05611 1.61291 A37 2.12724 0.00071 -0.00311 0.00369 0.00011 2.12735 A38 2.13485 -0.00102 0.00306 -0.00942 -0.00617 2.12868 A39 2.02100 0.00030 0.00020 0.00560 0.00600 2.02701 A40 1.91254 0.00011 -0.00286 0.01506 0.01134 1.92388 A41 0.82294 0.00139 -0.00205 0.00937 0.00739 0.83033 A42 2.40113 0.00080 -0.00429 0.01762 0.01099 2.41212 A43 1.56272 0.00207 -0.01781 0.02333 0.00620 1.56893 A44 1.61160 0.00205 -0.00124 0.04763 0.04693 1.65854 A45 1.64389 -0.00072 -0.01045 -0.00483 -0.01567 1.62823 A46 1.61376 0.00162 0.00045 0.04243 0.04345 1.65721 A47 2.35149 0.00298 -0.01108 0.04310 0.03040 2.38189 A48 1.96028 -0.00226 0.00766 -0.03512 -0.02809 1.93219 A49 1.96076 -0.00181 0.00895 -0.03122 -0.02187 1.93889 A50 1.90010 -0.00012 0.00565 -0.01542 -0.01137 1.88873 D1 -0.01081 0.00035 -0.00549 0.01189 0.00623 -0.00458 D2 3.11604 -0.00001 0.00222 0.00091 0.00212 3.11816 D3 1.88528 0.00036 0.02957 0.03475 0.06432 1.94960 D4 1.91757 0.00058 0.03412 0.03832 0.07142 1.98899 D5 1.51933 0.00043 0.03300 0.04120 0.07450 1.59384 D6 -3.01119 0.00018 -0.03481 0.00001 -0.03471 -3.04590 D7 0.11566 -0.00018 -0.02710 -0.01097 -0.03882 0.07684 D8 -1.11510 0.00019 0.00025 0.02286 0.02338 -1.09172 D9 -1.08280 0.00041 0.00480 0.02643 0.03048 -1.05233 D10 -1.48104 0.00026 0.00368 0.02931 0.03356 -1.44748 D11 0.51134 0.00140 -0.01394 0.04582 0.03065 0.54199 D12 2.66038 -0.00183 0.00508 -0.02474 -0.01945 2.64093 D13 -1.55727 0.00033 -0.00544 0.01610 0.01053 -1.54674 D14 -1.51075 0.00011 0.01166 0.03652 0.04866 -1.46209 D15 -1.13620 0.00020 -0.01115 0.00549 -0.00706 -1.14326 D16 -2.76747 0.00165 0.01417 0.05821 0.07085 -2.69662 D17 -0.61842 -0.00159 0.03320 -0.01235 0.02075 -0.59768 D18 1.44711 0.00058 0.02268 0.02849 0.05073 1.49784 D19 1.49363 0.00036 0.03978 0.04892 0.08886 1.58249 D20 1.86818 0.00044 0.01697 0.01789 0.03314 1.90132 D21 0.89757 -0.00135 -0.01520 -0.01779 -0.03270 0.86488 D22 -1.08083 -0.00104 -0.02256 -0.04103 -0.06504 -1.14586 D23 1.88589 0.00036 0.02956 0.03457 0.06413 1.95002 D24 1.91823 0.00057 0.03410 0.03812 0.07121 1.98944 D25 1.51992 0.00044 0.03296 0.04108 0.07434 1.59427 D26 -0.01039 0.00033 -0.00525 0.01151 0.00609 -0.00430 D27 3.11608 0.00000 0.00221 0.00095 0.00215 3.11823 D28 -1.11484 0.00018 0.00016 0.02286 0.02330 -1.09154 D29 -1.08250 0.00039 0.00471 0.02641 0.03038 -1.05212 D30 -1.48081 0.00027 0.00357 0.02937 0.03351 -1.44730 D31 -3.01112 0.00016 -0.03464 -0.00019 -0.03474 -3.04586 D32 0.11536 -0.00017 -0.02718 -0.01076 -0.03869 0.07667 D33 -1.55807 0.00034 -0.00545 0.01633 0.01075 -1.54732 D34 -1.51152 0.00013 0.01166 0.03673 0.04887 -1.46264 D35 -1.13687 0.00018 -0.01111 0.00559 -0.00692 -1.14379 D36 0.51061 0.00141 -0.01395 0.04597 0.03080 0.54141 D37 2.65975 -0.00184 0.00514 -0.02472 -0.01936 2.64039 D38 1.44663 0.00060 0.02273 0.02857 0.05086 1.49749 D39 1.49318 0.00038 0.03984 0.04898 0.08898 1.58216 D40 1.86783 0.00044 0.01707 0.01784 0.03318 1.90102 D41 -2.76788 0.00166 0.01423 0.05821 0.07090 -2.69697 D42 -0.61873 -0.00159 0.03332 -0.01248 0.02074 -0.59799 Item Value Threshold Converged? Maximum Force 0.010450 0.000450 NO RMS Force 0.002093 0.000300 NO Maximum Displacement 0.247303 0.001800 NO RMS Displacement 0.049179 0.001200 NO Predicted change in Energy=-5.069760D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483406 -0.002550 -0.313120 2 1 0 1.951381 -0.145474 -1.271702 3 6 0 1.488540 1.187328 0.243926 4 1 0 1.952623 2.031850 -0.227673 5 1 0 1.014901 1.374434 1.187413 6 6 0 0.747197 -1.185985 0.248864 7 1 0 1.209066 -2.113095 -0.072875 8 1 0 0.746362 -1.166174 1.332500 9 6 0 -1.483489 0.003102 0.313275 10 1 0 -1.952419 -0.137996 1.271662 11 6 0 -1.483972 1.193024 -0.243745 12 1 0 -1.944874 2.039330 0.227775 13 1 0 -1.009299 1.378331 -1.187044 14 6 0 -0.751740 -1.183278 -0.248451 15 1 0 -1.217098 -2.108575 0.073566 16 1 0 -0.750877 -1.163693 -1.332042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076247 0.000000 3 C 1.313825 2.070679 0.000000 4 H 2.089557 2.414691 1.072845 0.000000 5 H 2.089780 3.038809 1.072152 1.820436 0.000000 6 C 1.502780 2.201100 2.486408 3.469092 2.740125 7 H 2.141817 2.420692 3.327350 4.213953 3.713338 8 H 2.146001 3.045614 2.697182 3.757201 2.558877 9 C 3.032304 3.785837 3.200025 4.026824 2.981044 10 H 3.786128 4.659228 3.827913 4.712281 3.331595 11 C 3.199928 3.827521 3.012255 3.537523 2.885392 12 H 4.026778 4.711964 3.537584 3.924026 3.181708 13 H 2.980629 3.330882 2.885023 3.181268 3.120168 14 C 2.528672 3.070985 3.298646 4.201317 3.424123 15 H 3.446387 3.962672 4.267607 5.223121 4.284136 16 H 2.716335 2.888358 3.609150 4.328977 3.988448 6 7 8 9 10 6 C 0.000000 7 H 1.084607 0.000000 8 H 1.083817 1.756654 0.000000 9 C 2.528643 3.446339 2.716295 0.000000 10 H 3.071208 3.962800 2.888644 1.076248 0.000000 11 C 3.298554 4.267561 3.608982 1.313845 2.070632 12 H 4.201232 5.223061 4.328790 2.089597 2.414644 13 H 3.423861 4.283990 3.988101 2.089753 3.038743 14 C 1.579285 2.177188 2.178074 1.502827 2.201133 15 H 2.177235 2.430584 2.515592 2.141869 2.420601 16 H 2.178069 2.515600 3.056389 2.145973 3.045494 11 12 13 14 15 11 C 0.000000 12 H 1.072845 0.000000 13 H 1.072131 1.820421 0.000000 14 C 2.486563 3.469231 2.740280 0.000000 15 H 3.327531 4.214090 3.713601 1.084632 0.000000 16 H 2.697394 3.757395 2.559237 1.083768 1.756672 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 1.486200 -0.001091 -0.299800 2 1 0 1.963102 -0.143110 -1.254108 3 6 0 1.484105 1.188767 0.257308 4 1 0 1.950891 2.034161 -0.210041 5 1 0 1.001595 1.374958 1.196471 6 6 0 0.747102 -1.185902 0.255453 7 1 0 1.213568 -2.112148 -0.062117 8 1 0 0.736414 -1.166146 1.339037 9 6 0 -1.486253 -0.000913 0.299691 10 1 0 -1.963586 -0.142917 1.253785 11 6 0 -1.483872 1.189034 -0.257273 12 1 0 -1.950580 2.034470 0.210078 13 1 0 -1.001014 1.375257 -1.196227 14 6 0 -0.747270 -1.185921 -0.255421 15 1 0 -1.213827 -2.112085 0.062337 16 1 0 -0.736626 -1.166282 -1.338959 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7381262 3.2424230 2.1745020 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1071035610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.684518950 A.U. after 11 cycles Convg = 0.3313D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.46D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.38D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-03 2.18D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-07 9.36D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-09 5.18D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.75D-12 2.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.75D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000910577 -0.001935288 -0.002117581 2 1 0.000211156 -0.000238851 0.000071358 3 6 0.005722233 0.002850066 0.002013197 4 1 0.001849056 0.000337891 0.000023122 5 1 0.001054857 -0.000214275 0.000282355 6 6 -0.006166817 -0.001417682 -0.000097896 7 1 0.000501401 0.000369411 0.000796851 8 1 0.000735255 0.000229766 -0.000180073 9 6 -0.000953560 -0.001925907 0.002119451 10 1 -0.000202330 -0.000242137 -0.000064916 11 6 -0.005680884 0.002837075 -0.002002898 12 1 -0.001854903 0.000338417 -0.000023455 13 1 -0.001054754 -0.000203409 -0.000299063 14 6 0.006149939 -0.001399540 0.000138551 15 1 -0.000490085 0.000388936 -0.000804419 16 1 -0.000731141 0.000225529 0.000145416 ------------------------------------------------------------------- Cartesian Forces: Max 0.006166817 RMS 0.002043007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003252770 RMS 0.000681496 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. DE= -5.00D-03 DEPred=-5.07D-03 R= 9.87D-01 SS= 1.41D+00 RLast= 7.40D-01 DXNew= 7.1352D-01 2.2208D+00 Trust test= 9.87D-01 RLast= 7.40D-01 DXMaxT set to 7.14D-01 ITU= 1 0 0 1 0 0 0 1 0 0 -1 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00166 0.00172 0.00271 0.00502 0.00902 Eigenvalues --- 0.01478 0.01588 0.01850 0.01898 0.02074 Eigenvalues --- 0.02894 0.03730 0.04375 0.04719 0.05360 Eigenvalues --- 0.06451 0.07601 0.07954 0.09459 0.09461 Eigenvalues --- 0.10653 0.10733 0.11386 0.11712 0.13998 Eigenvalues --- 0.14565 0.14859 0.15643 0.24003 0.27987 Eigenvalues --- 0.28748 0.29750 0.30931 0.31518 0.32981 Eigenvalues --- 0.33116 0.35658 0.37441 0.38870 0.38951 Eigenvalues --- 0.66554 0.72074 RFO step: Lambda=-1.72830604D-03 EMin= 1.66218584D-03 Quintic linear search produced a step of 1.00598. Iteration 1 RMS(Cart)= 0.05820933 RMS(Int)= 0.05554223 Iteration 2 RMS(Cart)= 0.02725335 RMS(Int)= 0.01314221 Iteration 3 RMS(Cart)= 0.00874719 RMS(Int)= 0.00195263 Iteration 4 RMS(Cart)= 0.00004474 RMS(Int)= 0.00195218 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00195218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03381 0.00006 -0.00004 0.00047 0.00044 2.03425 R2 2.48277 0.00325 0.00789 -0.00478 0.00185 2.48462 R3 2.83984 0.00170 0.02457 -0.01259 0.01205 2.85189 R4 2.02738 -0.00007 0.00071 0.00000 0.00078 2.02816 R5 2.02607 -0.00011 0.00105 0.00056 0.00121 2.02729 R6 5.69234 0.00189 0.26292 0.18854 0.45083 6.14317 R7 6.68507 0.00191 0.36128 0.20931 0.57005 7.25511 R8 5.45190 0.00132 0.17683 0.19911 0.37829 5.83019 R9 6.68495 0.00191 0.36150 0.20918 0.57013 7.25508 R10 5.45260 0.00132 0.17662 0.19914 0.37812 5.83072 R11 2.04961 0.00011 0.00625 -0.00565 0.00268 2.05230 R12 2.04812 0.00009 0.00660 -0.00620 0.00274 2.05086 R13 2.98442 -0.00157 -0.09319 0.04577 -0.05034 2.93407 R14 4.11438 -0.00053 -0.04266 0.02133 -0.02248 4.09190 R15 4.11595 -0.00043 -0.03523 0.01582 -0.02044 4.09551 R16 4.11429 -0.00052 -0.04238 0.02116 -0.02237 4.09192 R17 4.11596 -0.00044 -0.03535 0.01591 -0.02048 4.09548 R18 2.03381 0.00006 -0.00004 0.00047 0.00043 2.03425 R19 2.48281 0.00324 0.00780 -0.00472 0.00180 2.48461 R20 2.83993 0.00169 0.02444 -0.01252 0.01197 2.85190 R21 2.02738 -0.00007 0.00069 0.00002 0.00077 2.02816 R22 2.02603 -0.00009 0.00115 0.00049 0.00125 2.02728 R23 2.04966 0.00010 0.00614 -0.00559 0.00264 2.05229 R24 2.04803 0.00011 0.00681 -0.00633 0.00282 2.05085 A1 2.09002 0.00023 0.00209 -0.00178 -0.00156 2.08846 A2 2.02809 -0.00019 -0.00636 -0.00035 -0.00826 2.01983 A3 2.16104 -0.00004 0.00835 0.00213 0.01244 2.17348 A4 2.12731 0.00023 0.00024 -0.00101 -0.00126 2.12605 A5 2.12873 -0.00037 -0.00636 0.00223 -0.00391 2.12482 A6 1.49995 -0.00010 -0.03319 -0.02011 -0.05474 1.44521 A7 1.78482 -0.00021 -0.05832 -0.03214 -0.08975 1.69507 A8 1.41646 -0.00003 -0.01022 -0.00770 -0.02074 1.39572 A9 2.02700 0.00013 0.00607 -0.00111 0.00517 2.03218 A10 1.80107 0.00012 0.08582 0.02986 0.11540 1.91646 A11 1.67536 0.00022 0.06322 0.01844 0.08319 1.75855 A12 1.08516 -0.00012 -0.03048 0.01092 -0.01891 1.06625 A13 1.61325 -0.00032 -0.05654 -0.00441 -0.06119 1.55206 A14 0.53844 -0.00018 -0.03519 -0.01952 -0.05097 0.48747 A15 1.93221 -0.00064 -0.02828 0.01160 -0.01702 1.91519 A16 1.93894 -0.00042 -0.02212 0.01037 -0.00949 1.92945 A17 1.92396 0.00007 0.01128 -0.00221 0.00669 1.93065 A18 2.41219 0.00005 0.01096 -0.00859 -0.00438 2.40781 A19 1.62829 -0.00019 -0.01582 -0.01692 -0.03335 1.59493 A20 1.88867 -0.00014 -0.01131 0.00407 -0.00957 1.87909 A21 1.56889 0.00056 0.00635 -0.02852 -0.02071 1.54819 A22 1.65723 0.00065 0.04373 0.01086 0.05565 1.71289 A23 1.65846 0.00071 0.04730 0.00828 0.05675 1.71520 A24 2.38182 0.00058 0.03064 -0.01634 0.00963 2.39145 A25 0.83033 0.00010 0.00743 -0.00522 0.00270 0.83303 A26 2.08991 0.00024 0.00234 -0.00193 -0.00145 2.08846 A27 2.02807 -0.00019 -0.00631 -0.00038 -0.00823 2.01984 A28 2.16118 -0.00005 0.00803 0.00230 0.01229 2.17347 A29 1.50002 -0.00008 -0.03300 -0.02017 -0.05461 1.44541 A30 0.53847 -0.00019 -0.03521 -0.01951 -0.05098 0.48749 A31 1.78490 -0.00019 -0.05815 -0.03220 -0.08963 1.69527 A32 1.80113 0.00012 0.08571 0.02993 0.11536 1.91648 A33 1.08480 -0.00012 -0.03037 0.01090 -0.01882 1.06598 A34 1.41652 -0.00002 -0.01007 -0.00773 -0.02062 1.39590 A35 1.67546 0.00022 0.06310 0.01850 0.08315 1.75860 A36 1.61291 -0.00032 -0.05645 -0.00441 -0.06111 1.55180 A37 2.12735 0.00022 0.00011 -0.00093 -0.00131 2.12604 A38 2.12868 -0.00036 -0.00621 0.00212 -0.00385 2.12483 A39 2.02701 0.00013 0.00604 -0.00109 0.00517 2.03217 A40 1.92388 0.00008 0.01141 -0.00229 0.00672 1.93060 A41 0.83033 0.00010 0.00743 -0.00522 0.00270 0.83303 A42 2.41212 0.00006 0.01105 -0.00865 -0.00436 2.40776 A43 1.56893 0.00055 0.00624 -0.02846 -0.02075 1.54817 A44 1.65854 0.00070 0.04722 0.00833 0.05670 1.71524 A45 1.62823 -0.00018 -0.01576 -0.01696 -0.03335 1.59488 A46 1.65721 0.00065 0.04371 0.01087 0.05565 1.71286 A47 2.38189 0.00057 0.03058 -0.01632 0.00960 2.39149 A48 1.93219 -0.00064 -0.02825 0.01159 -0.01699 1.91521 A49 1.93889 -0.00041 -0.02200 0.01030 -0.00944 1.92946 A50 1.88873 -0.00015 -0.01144 0.00414 -0.00962 1.87910 D1 -0.00458 0.00013 0.00627 -0.00586 0.00004 -0.00454 D2 3.11816 0.00001 0.00214 0.00085 0.00028 3.11844 D3 1.94960 0.00021 0.06471 0.00198 0.06671 2.01631 D4 1.98899 0.00024 0.07185 0.00697 0.07714 2.06614 D5 1.59384 0.00033 0.07495 0.01139 0.08600 1.67983 D6 -3.04590 0.00013 -0.03492 -0.00586 -0.04043 -3.08633 D7 0.07684 0.00001 -0.03905 0.00085 -0.04019 0.03665 D8 -1.09172 0.00021 0.02352 0.00197 0.02624 -1.06549 D9 -1.05233 0.00024 0.03066 0.00697 0.03667 -1.01566 D10 -1.44748 0.00034 0.03376 0.01138 0.04553 -1.40196 D11 0.54199 0.00047 0.03084 0.02993 0.05866 0.60065 D12 2.64093 -0.00041 -0.01957 0.04966 0.02972 2.67065 D13 -1.54674 0.00014 0.01059 0.03722 0.04755 -1.49919 D14 -1.46209 0.00034 0.04895 0.07203 0.12164 -1.34045 D15 -1.14326 -0.00009 -0.00710 0.02364 0.01328 -1.12998 D16 -2.69662 0.00049 0.07127 0.02985 0.09800 -2.59862 D17 -0.59768 -0.00039 0.02087 0.04958 0.06905 -0.52862 D18 1.49784 0.00017 0.05103 0.03714 0.08688 1.58472 D19 1.58249 0.00036 0.08939 0.07196 0.16097 1.74346 D20 1.90132 -0.00007 0.03334 0.02357 0.05262 1.95393 D21 0.86488 -0.00038 -0.03289 -0.01715 -0.04875 0.81613 D22 -1.14586 -0.00067 -0.06543 -0.04472 -0.11354 -1.25940 D23 1.95002 0.00021 0.06452 0.00192 0.06647 2.01649 D24 1.98944 0.00024 0.07163 0.00693 0.07690 2.06634 D25 1.59427 0.00034 0.07479 0.01130 0.08576 1.68003 D26 -0.00430 0.00012 0.00613 -0.00598 -0.00021 -0.00451 D27 3.11823 0.00001 0.00216 0.00076 0.00021 3.11844 D28 -1.09154 0.00021 0.02344 0.00203 0.02623 -1.06531 D29 -1.05212 0.00024 0.03056 0.00704 0.03666 -1.01546 D30 -1.44730 0.00034 0.03371 0.01142 0.04552 -1.40177 D31 -3.04586 0.00012 -0.03495 -0.00587 -0.04045 -3.08631 D32 0.07667 0.00001 -0.03892 0.00087 -0.04003 0.03664 D33 -1.54732 0.00015 0.01082 0.03720 0.04777 -1.49955 D34 -1.46264 0.00035 0.04916 0.07201 0.12184 -1.34081 D35 -1.14379 -0.00009 -0.00696 0.02368 0.01346 -1.13032 D36 0.54141 0.00048 0.03098 0.02996 0.05885 0.60025 D37 2.64039 -0.00041 -0.01948 0.04974 0.02990 2.67029 D38 1.49749 0.00017 0.05116 0.03700 0.08688 1.58437 D39 1.58216 0.00037 0.08951 0.07181 0.16095 1.74311 D40 1.90102 -0.00007 0.03338 0.02348 0.05258 1.95359 D41 -2.69697 0.00050 0.07133 0.02976 0.09796 -2.59901 D42 -0.59799 -0.00039 0.02087 0.04954 0.06901 -0.52898 Item Value Threshold Converged? Maximum Force 0.003253 0.000450 NO RMS Force 0.000681 0.000300 NO Maximum Displacement 0.370920 0.001800 NO RMS Displacement 0.081417 0.001200 NO Predicted change in Energy=-3.427360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517071 -0.019814 -0.316485 2 1 0 1.981904 -0.217186 -1.267158 3 6 0 1.612955 1.177360 0.218575 4 1 0 2.148757 1.971834 -0.264756 5 1 0 1.145282 1.416630 1.153946 6 6 0 0.724074 -1.159860 0.274275 7 1 0 1.195993 -2.104674 0.021145 8 1 0 0.697314 -1.084669 1.356604 9 6 0 -1.517280 -0.014069 0.316706 10 1 0 -1.983111 -0.209619 1.267266 11 6 0 -1.608362 1.183462 -0.218383 12 1 0 -2.141157 1.980023 0.264829 13 1 0 -1.139535 1.420910 -1.153638 14 6 0 -0.728593 -1.157208 -0.273867 15 1 0 -1.204020 -2.100203 -0.020523 16 1 0 -0.701585 -1.082337 -1.356207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076478 0.000000 3 C 1.314804 2.070818 0.000000 4 H 2.090063 2.413392 1.073258 0.000000 5 H 2.088963 3.038262 1.072794 1.824262 0.000000 6 C 1.509154 2.201542 2.501161 3.482497 2.754911 7 H 2.136288 2.416608 3.314300 4.196119 3.699377 8 H 2.145961 3.047430 2.692635 3.752027 2.549165 9 C 3.099719 3.846320 3.350748 4.209720 3.136417 10 H 3.846501 4.705817 3.994391 4.917130 3.527658 11 C 3.350497 3.993964 3.250824 3.839222 3.085484 12 H 4.209502 4.916741 3.839240 4.322486 3.450887 13 H 3.135932 3.526986 3.085205 3.450579 3.247361 14 C 2.517636 3.035962 3.342986 4.250898 3.489226 15 H 3.438015 3.905120 4.328387 5.280365 4.389386 16 H 2.670658 2.820909 3.597675 4.317832 3.994574 6 7 8 9 10 6 C 0.000000 7 H 1.086028 0.000000 8 H 1.085268 1.752867 0.000000 9 C 2.517599 3.437999 2.670581 0.000000 10 H 3.036090 3.905222 2.821059 1.076477 0.000000 11 C 3.342772 4.328235 3.597381 1.314800 2.070813 12 H 4.250706 5.280218 4.317549 2.090052 2.413377 13 H 3.488889 4.389140 3.994153 2.088964 3.038260 14 C 1.552645 2.165353 2.167235 1.509162 2.201552 15 H 2.165340 2.400379 2.557901 2.136308 2.416546 16 H 2.167253 2.557943 3.052257 2.145971 3.047386 11 12 13 14 15 11 C 0.000000 12 H 1.073254 0.000000 13 H 1.072791 1.824254 0.000000 14 C 2.501161 3.482492 2.754916 0.000000 15 H 3.314377 4.196177 3.699506 1.086026 0.000000 16 H 2.692718 3.752089 2.549329 1.085263 1.752867 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 1.520086 -0.018177 -0.302103 2 1 0 1.994340 -0.214678 -1.248293 3 6 0 1.608710 1.179143 0.233881 4 1 0 2.147690 1.974594 -0.244284 5 1 0 1.131687 1.417538 1.164743 6 6 0 0.723512 -1.159662 0.281017 7 1 0 1.199518 -2.103621 0.032387 8 1 0 0.686270 -1.084566 1.363043 9 6 0 -1.520188 -0.017878 0.302042 10 1 0 -1.994738 -0.214299 1.248099 11 6 0 -1.608287 1.179512 -0.233863 12 1 0 -2.147100 1.975100 0.244252 13 1 0 -1.130963 1.417836 -1.164586 14 6 0 -0.723848 -1.159581 -0.280991 15 1 0 -1.199991 -2.103434 -0.032231 16 1 0 -0.686625 -1.084615 -1.363022 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8556696 2.9902861 2.0811376 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2608759348 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688060460 A.U. after 11 cycles Convg = 0.3943D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.46D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-03 1.99D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-05 1.41D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-07 8.35D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.35D-10 3.95D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.65D-15 1.45D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000755700 -0.001628716 -0.000574217 2 1 -0.000098381 -0.000074813 -0.000118943 3 6 0.002425003 0.000923728 0.001017493 4 1 0.000745510 0.000184695 0.000057232 5 1 0.000978680 0.000056925 0.000437103 6 6 0.004288161 -0.000166156 0.002020100 7 1 -0.000249893 0.000629020 0.000352043 8 1 -0.000081788 0.000055376 -0.000916636 9 6 -0.000765444 -0.001633662 0.000573154 10 1 0.000099043 -0.000074731 0.000119656 11 6 -0.002420430 0.000937454 -0.001018485 12 1 -0.000746724 0.000189985 -0.000056318 13 1 -0.000979299 0.000060149 -0.000438911 14 6 -0.004284254 -0.000144044 -0.002013236 15 1 0.000250521 0.000629354 -0.000353423 16 1 0.000083594 0.000055436 0.000913388 ------------------------------------------------------------------- Cartesian Forces: Max 0.004288161 RMS 0.001241829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001931705 RMS 0.000430378 Search for a local minimum. Step number 18 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. Second derivative matrix not updated -- analytic derivatives used. DE= -3.54D-03 DEPred=-3.43D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 1.20D+00 DXNew= 1.2000D+00 3.6102D+00 Trust test= 1.03D+00 RLast= 1.20D+00 DXMaxT set to 1.20D+00 ITU= 1 1 0 0 1 0 0 0 1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00091 0.00107 0.00241 0.00600 0.00884 Eigenvalues --- 0.01467 0.01601 0.01858 0.01872 0.02192 Eigenvalues --- 0.02889 0.03861 0.04488 0.04905 0.05572 Eigenvalues --- 0.06680 0.07715 0.07911 0.09469 0.09687 Eigenvalues --- 0.10640 0.11143 0.11598 0.11665 0.14103 Eigenvalues --- 0.14504 0.14861 0.15667 0.23742 0.27324 Eigenvalues --- 0.28220 0.29705 0.30459 0.30596 0.32230 Eigenvalues --- 0.32638 0.36154 0.37401 0.38813 0.38889 Eigenvalues --- 0.66189 0.71538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-1.54688640D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.76294 -0.76294 Maximum step size ( 1.200) exceeded in Quadratic search. -- Step size scaled by 0.824 Iteration 1 RMS(Cart)= 0.04525959 RMS(Int)= 0.06493265 Iteration 2 RMS(Cart)= 0.02724821 RMS(Int)= 0.02146686 Iteration 3 RMS(Cart)= 0.01356721 RMS(Int)= 0.00111968 Iteration 4 RMS(Cart)= 0.00005673 RMS(Int)= 0.00111871 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00111871 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03425 0.00008 0.00027 0.00022 0.00049 2.03474 R2 2.48462 0.00121 0.00116 -0.00027 0.00077 2.48539 R3 2.85189 -0.00031 0.00757 -0.00947 -0.00208 2.84981 R4 2.02816 -0.00011 0.00049 -0.00016 -0.00027 2.02789 R5 2.02729 -0.00001 0.00076 0.00126 0.00115 2.02844 R6 6.14317 0.00119 0.28341 0.17226 0.45496 6.59812 R7 7.25511 0.00090 0.35835 0.10840 0.46701 7.72212 R8 5.83019 0.00104 0.23781 0.35835 0.59690 6.42710 R9 7.25508 0.00090 0.35840 0.10836 0.46702 7.72210 R10 5.83072 0.00104 0.23770 0.35830 0.59674 6.42746 R11 2.05230 -0.00110 0.00169 -0.00281 0.00021 2.05251 R12 2.05086 -0.00090 0.00172 -0.00350 -0.00123 2.04963 R13 2.93407 0.00193 -0.03165 0.03867 0.00583 2.93991 R14 4.09190 0.00059 -0.01413 0.01969 0.00479 4.09669 R15 4.09551 0.00038 -0.01285 0.01830 0.00554 4.10105 R16 4.09192 0.00059 -0.01406 0.01960 0.00477 4.09670 R17 4.09548 0.00038 -0.01288 0.01835 0.00556 4.10104 R18 2.03425 0.00008 0.00027 0.00022 0.00050 2.03474 R19 2.48461 0.00121 0.00113 -0.00023 0.00077 2.48538 R20 2.85190 -0.00031 0.00753 -0.00944 -0.00209 2.84981 R21 2.02816 -0.00011 0.00049 -0.00015 -0.00027 2.02789 R22 2.02728 -0.00001 0.00078 0.00125 0.00116 2.02844 R23 2.05229 -0.00110 0.00166 -0.00278 0.00021 2.05251 R24 2.05085 -0.00090 0.00178 -0.00355 -0.00122 2.04963 A1 2.08846 0.00030 -0.00098 0.00156 0.00032 2.08877 A2 2.01983 0.00010 -0.00519 0.00138 -0.00403 2.01580 A3 2.17348 -0.00041 0.00782 -0.00352 0.00427 2.17775 A4 2.12605 0.00001 -0.00079 0.00131 0.00058 2.12663 A5 2.12482 -0.00003 -0.00246 0.00188 -0.00030 2.12452 A6 1.44521 0.00017 -0.03441 -0.04974 -0.08530 1.35992 A7 1.69507 0.00015 -0.05642 -0.04693 -0.10258 1.59249 A8 1.39572 0.00010 -0.01304 -0.07195 -0.08787 1.30785 A9 2.03218 0.00002 0.00325 -0.00307 -0.00020 2.03198 A10 1.91646 -0.00016 0.07254 -0.03933 0.03202 1.94848 A11 1.75855 -0.00001 0.05230 -0.01830 0.03475 1.79330 A12 1.06625 0.00003 -0.01189 0.10358 0.09175 1.15801 A13 1.55206 -0.00006 -0.03847 0.09947 0.06205 1.61411 A14 0.48747 -0.00008 -0.03204 -0.00143 -0.02991 0.45756 A15 1.91519 0.00017 -0.01070 0.00945 -0.00059 1.91459 A16 1.92945 0.00035 -0.00597 0.00441 -0.00075 1.92870 A17 1.93065 0.00006 0.00421 -0.00259 0.00044 1.93109 A18 2.40781 -0.00034 -0.00275 -0.00057 -0.00686 2.40096 A19 1.59493 0.00009 -0.02097 0.00749 -0.01297 1.58196 A20 1.87909 0.00011 -0.00602 0.00708 0.00032 1.87941 A21 1.54819 -0.00019 -0.01302 -0.00070 -0.01321 1.53497 A22 1.71289 0.00007 0.03499 -0.01655 0.01839 1.73128 A23 1.71520 -0.00010 0.03567 -0.01704 0.01933 1.73454 A24 2.39145 -0.00068 0.00606 -0.00868 -0.00493 2.38652 A25 0.83303 -0.00050 0.00170 -0.00317 -0.00123 0.83180 A26 2.08846 0.00030 -0.00091 0.00149 0.00032 2.08877 A27 2.01984 0.00010 -0.00518 0.00137 -0.00403 2.01580 A28 2.17347 -0.00041 0.00773 -0.00343 0.00426 2.17774 A29 1.44541 0.00017 -0.03433 -0.04987 -0.08535 1.36006 A30 0.48749 -0.00008 -0.03205 -0.00144 -0.02992 0.45757 A31 1.69527 0.00015 -0.05634 -0.04706 -0.10264 1.59264 A32 1.91648 -0.00016 0.07252 -0.03931 0.03201 1.94849 A33 1.06598 0.00003 -0.01183 0.10361 0.09184 1.15781 A34 1.39590 0.00010 -0.01296 -0.07208 -0.08792 1.30799 A35 1.75860 -0.00001 0.05227 -0.01828 0.03474 1.79334 A36 1.55180 -0.00006 -0.03842 0.09949 0.06213 1.61393 A37 2.12604 0.00001 -0.00082 0.00134 0.00058 2.12663 A38 2.12483 -0.00003 -0.00242 0.00183 -0.00031 2.12452 A39 2.03217 0.00002 0.00325 -0.00307 -0.00020 2.03198 A40 1.93060 0.00006 0.00422 -0.00257 0.00046 1.93106 A41 0.83303 -0.00050 0.00170 -0.00317 -0.00123 0.83180 A42 2.40776 -0.00034 -0.00274 -0.00054 -0.00682 2.40093 A43 1.54817 -0.00019 -0.01305 -0.00066 -0.01320 1.53497 A44 1.71524 -0.00010 0.03564 -0.01704 0.01930 1.73454 A45 1.59488 0.00009 -0.02096 0.00752 -0.01294 1.58194 A46 1.71286 0.00007 0.03498 -0.01653 0.01841 1.73127 A47 2.39149 -0.00068 0.00604 -0.00869 -0.00497 2.38652 A48 1.91521 0.00017 -0.01068 0.00942 -0.00060 1.91461 A49 1.92946 0.00035 -0.00593 0.00437 -0.00075 1.92870 A50 1.87910 0.00010 -0.00605 0.00711 0.00032 1.87942 D1 -0.00454 -0.00006 0.00003 -0.00409 -0.00464 -0.00918 D2 3.11844 -0.00001 0.00017 0.00340 0.00204 3.12048 D3 2.01631 -0.00010 0.04193 -0.07978 -0.03648 1.97983 D4 2.06614 -0.00015 0.04850 -0.08984 -0.04033 2.02581 D5 1.67983 -0.00001 0.05406 -0.06932 -0.01621 1.66362 D6 -3.08633 0.00006 -0.02542 0.00796 -0.01755 -3.10388 D7 0.03665 0.00012 -0.02527 0.01545 -0.01086 0.02578 D8 -1.06549 0.00003 0.01649 -0.06773 -0.04938 -1.11487 D9 -1.01566 -0.00002 0.02305 -0.07779 -0.05323 -1.06889 D10 -1.40196 0.00012 0.02862 -0.05727 -0.02912 -1.43108 D11 0.60065 -0.00019 0.03688 0.06094 0.09751 0.69816 D12 2.67065 0.00026 0.01868 0.07825 0.09708 2.76773 D13 -1.49919 -0.00007 0.02989 0.06755 0.09808 -1.40112 D14 -1.34045 0.00019 0.07647 0.05004 0.12599 -1.21446 D15 -1.12998 -0.00031 0.00835 0.07505 0.08272 -1.04726 D16 -2.59862 -0.00030 0.06160 0.04933 0.11005 -2.48857 D17 -0.52862 0.00015 0.04341 0.06664 0.10962 -0.41900 D18 1.58472 -0.00018 0.05462 0.05594 0.11062 1.69534 D19 1.74346 0.00007 0.10119 0.03843 0.13853 1.88199 D20 1.95393 -0.00043 0.03308 0.06345 0.09526 2.04920 D21 0.81613 0.00011 -0.03065 0.06822 0.03831 0.85444 D22 -1.25940 -0.00048 -0.07137 0.02855 -0.04303 -1.30243 D23 2.01649 -0.00010 0.04178 -0.07971 -0.03655 1.97993 D24 2.06634 -0.00015 0.04834 -0.08977 -0.04041 2.02593 D25 1.68003 -0.00001 0.05391 -0.06924 -0.01628 1.66374 D26 -0.00451 -0.00006 -0.00013 -0.00395 -0.00466 -0.00918 D27 3.11844 -0.00001 0.00013 0.00343 0.00203 3.12047 D28 -1.06531 0.00003 0.01649 -0.06777 -0.04943 -1.11474 D29 -1.01546 -0.00002 0.02305 -0.07784 -0.05329 -1.06874 D30 -1.40177 0.00012 0.02862 -0.05731 -0.02915 -1.43093 D31 -3.08631 0.00006 -0.02543 0.00798 -0.01754 -3.10385 D32 0.03664 0.00012 -0.02516 0.01536 -0.01085 0.02579 D33 -1.49955 -0.00007 0.03003 0.06753 0.09820 -1.40135 D34 -1.34081 0.00019 0.07659 0.05003 0.12611 -1.21470 D35 -1.13032 -0.00031 0.00846 0.07506 0.08284 -1.04748 D36 0.60025 -0.00019 0.03699 0.06098 0.09767 0.69792 D37 2.67029 0.00026 0.01879 0.07828 0.09722 2.76751 D38 1.58437 -0.00018 0.05462 0.05604 0.11071 1.69508 D39 1.74311 0.00007 0.10118 0.03854 0.13862 1.88173 D40 1.95359 -0.00043 0.03305 0.06356 0.09535 2.04895 D41 -2.59901 -0.00030 0.06158 0.04948 0.11018 -2.48884 D42 -0.52898 0.00015 0.04338 0.06678 0.10973 -0.41925 Item Value Threshold Converged? Maximum Force 0.001932 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.348660 0.001800 NO RMS Displacement 0.072831 0.001200 NO Predicted change in Energy=-1.581451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532608 -0.016466 -0.311972 2 1 0 1.932309 -0.206957 -1.293461 3 6 0 1.729251 1.153666 0.255392 4 1 0 2.288115 1.931129 -0.229161 5 1 0 1.329565 1.385499 1.224258 6 6 0 0.720807 -1.137309 0.287123 7 1 0 1.189355 -2.090546 0.060176 8 1 0 0.677490 -1.040207 1.366517 9 6 0 -1.532782 -0.010646 0.312221 10 1 0 -1.933373 -0.199548 1.293653 11 6 0 -1.724783 1.160221 -0.255211 12 1 0 -2.280691 1.939866 0.229233 13 1 0 -1.324038 1.390473 -1.224016 14 6 0 -0.725226 -1.134642 -0.286707 15 1 0 -1.197348 -2.086074 -0.059600 16 1 0 -0.681551 -1.037878 -1.366116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076740 0.000000 3 C 1.315211 2.071587 0.000000 4 H 2.090640 2.414693 1.073112 0.000000 5 H 2.089673 3.039428 1.073404 1.824543 0.000000 6 C 1.508053 2.198076 2.503304 3.484009 2.759233 7 H 2.134976 2.435615 3.294618 4.179098 3.668465 8 H 2.143967 3.056854 2.674673 3.737531 2.515847 9 C 3.128301 3.824083 3.464060 4.320050 3.312712 10 H 3.824209 4.651528 4.040296 4.967868 3.628216 11 C 3.463872 4.039983 3.491577 4.086358 3.401267 12 H 4.319883 4.967576 4.086371 4.591752 3.785676 13 H 3.312360 3.627727 3.401073 3.785458 3.610495 14 C 2.519676 2.989422 3.399217 4.299126 3.585567 15 H 3.435058 3.853342 4.377226 5.321195 4.481673 16 H 2.656501 2.743715 3.639246 4.350469 4.077667 6 7 8 9 10 6 C 0.000000 7 H 1.086141 0.000000 8 H 1.084618 1.752640 0.000000 9 C 2.519656 3.435046 2.656471 0.000000 10 H 2.989510 3.853410 2.743834 1.076739 0.000000 11 C 3.399071 4.377117 3.639066 1.315208 2.071584 12 H 4.298994 5.321092 4.350297 2.090634 2.414687 13 H 3.585333 4.481494 4.077399 2.089672 3.039426 14 C 1.555731 2.167879 2.170179 1.508055 2.198081 15 H 2.167876 2.389710 2.577336 2.134987 2.435571 16 H 2.170182 2.577344 3.051930 2.143972 3.056833 11 12 13 14 15 11 C 0.000000 12 H 1.073111 0.000000 13 H 1.073404 1.824542 0.000000 14 C 2.503299 3.484002 2.759226 0.000000 15 H 3.294675 4.179145 3.668554 1.086139 0.000000 16 H 2.674712 3.737559 2.515923 1.084617 1.752640 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 1.527783 -0.015252 -0.335168 2 1 0 1.913003 -0.204953 -1.322582 3 6 0 1.730797 1.155210 0.229265 4 1 0 2.280866 1.933727 -0.263589 5 1 0 1.345326 1.386254 1.204060 6 6 0 0.727163 -1.137620 0.275996 7 1 0 1.193992 -2.089980 0.041939 8 1 0 0.699933 -1.040655 1.355928 9 6 0 -1.527862 -0.015108 0.335131 10 1 0 -1.913275 -0.204801 1.322472 11 6 0 -1.730543 1.155434 -0.229248 12 1 0 -2.280524 1.934028 0.263580 13 1 0 -1.344862 1.386475 -1.203961 14 6 0 -0.727353 -1.137584 -0.275985 15 1 0 -1.194248 -2.089895 -0.041869 16 1 0 -0.700121 -1.040681 -1.355921 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9713379 2.7759878 2.0089668 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6624468692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689804086 A.U. after 12 cycles Convg = 0.3135D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-03 1.97D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.54D-10 3.91D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.44D-15 1.50D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000718158 -0.000654223 -0.000115482 2 1 0.000000306 -0.000024057 -0.000012104 3 6 0.001117312 0.000128387 0.000525325 4 1 0.000270201 0.000280852 -0.000137358 5 1 0.000556172 0.000000624 0.000382206 6 6 0.001930046 -0.000348056 0.000595110 7 1 -0.000107041 0.000615179 0.000123657 8 1 -0.000015720 -0.000009231 -0.000402311 9 6 -0.000721131 -0.000654888 0.000116245 10 1 -0.000000434 -0.000023928 0.000012167 11 6 -0.001116869 0.000135622 -0.000526844 12 1 -0.000269985 0.000283037 0.000137504 13 1 -0.000557131 0.000002444 -0.000382279 14 6 -0.001928693 -0.000337658 -0.000593190 15 1 0.000108791 0.000615093 -0.000124097 16 1 0.000016018 -0.000009197 0.000401451 ------------------------------------------------------------------- Cartesian Forces: Max 0.001930046 RMS 0.000573373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000949117 RMS 0.000219177 Search for a local minimum. Step number 19 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. Second derivative matrix not updated -- analytic derivatives used. DE= -1.74D-03 DEPred=-1.58D-03 R= 1.10D+00 SS= 1.41D+00 RLast= 1.30D+00 DXNew= 2.0182D+00 3.9057D+00 Trust test= 1.10D+00 RLast= 1.30D+00 DXMaxT set to 2.02D+00 ITU= 1 1 1 0 0 1 0 0 0 1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00043 0.00085 0.00219 0.00649 0.00869 Eigenvalues --- 0.01446 0.01616 0.01843 0.01899 0.02240 Eigenvalues --- 0.02873 0.03908 0.04469 0.05000 0.05548 Eigenvalues --- 0.06607 0.07781 0.07848 0.09708 0.09767 Eigenvalues --- 0.10706 0.11295 0.11764 0.11843 0.14253 Eigenvalues --- 0.14376 0.14859 0.15741 0.23931 0.27065 Eigenvalues --- 0.28188 0.29895 0.30288 0.30506 0.32257 Eigenvalues --- 0.33125 0.36328 0.37501 0.38757 0.38839 Eigenvalues --- 0.66053 0.70324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-4.92786625D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.07342 -1.17514 0.10172 Iteration 1 RMS(Cart)= 0.05638786 RMS(Int)= 0.07216391 Iteration 2 RMS(Cart)= 0.02794010 RMS(Int)= 0.02826701 Iteration 3 RMS(Cart)= 0.01811823 RMS(Int)= 0.00172889 Iteration 4 RMS(Cart)= 0.00012244 RMS(Int)= 0.00172528 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00172528 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03474 0.00002 0.00049 -0.00011 0.00037 2.03512 R2 2.48539 0.00036 0.00064 -0.00066 0.00260 2.48799 R3 2.84981 -0.00011 -0.00346 0.00186 -0.00227 2.84754 R4 2.02789 0.00011 -0.00037 0.00096 -0.00012 2.02777 R5 2.02844 0.00009 0.00111 0.00071 0.00220 2.03064 R6 6.59812 0.00061 0.44251 0.02639 0.46792 7.06605 R7 7.72212 0.00044 0.44332 -0.00434 0.43967 8.16179 R8 6.42710 0.00057 0.60225 0.08976 0.69039 7.11749 R9 7.72210 0.00044 0.44332 -0.00435 0.43967 8.16177 R10 6.42746 0.00057 0.60210 0.08967 0.69015 7.11762 R11 2.05251 -0.00072 -0.00004 -0.00087 -0.00064 2.05187 R12 2.04963 -0.00038 -0.00160 0.00106 -0.00260 2.04703 R13 2.93991 0.00095 0.01138 -0.00654 0.00617 2.94607 R14 4.09669 0.00024 0.00743 -0.00717 0.00004 4.09673 R15 4.10105 0.00018 0.00802 -0.00380 0.00614 4.10719 R16 4.09670 0.00024 0.00740 -0.00715 0.00003 4.09673 R17 4.10104 0.00018 0.00806 -0.00382 0.00616 4.10720 R18 2.03474 0.00002 0.00049 -0.00011 0.00038 2.03512 R19 2.48538 0.00036 0.00065 -0.00066 0.00260 2.48799 R20 2.84981 -0.00011 -0.00346 0.00186 -0.00227 2.84754 R21 2.02789 0.00011 -0.00037 0.00096 -0.00012 2.02777 R22 2.02844 0.00009 0.00112 0.00071 0.00221 2.03065 R23 2.05251 -0.00072 -0.00004 -0.00087 -0.00064 2.05187 R24 2.04963 -0.00038 -0.00160 0.00106 -0.00260 2.04703 A1 2.08877 0.00015 0.00050 -0.00004 0.00171 2.09049 A2 2.01580 0.00011 -0.00349 0.00049 -0.00203 2.01377 A3 2.17775 -0.00027 0.00331 -0.00047 0.00062 2.17837 A4 2.12663 -0.00002 0.00075 0.00023 0.00069 2.12732 A5 2.12452 -0.00002 0.00008 -0.00007 0.00130 2.12582 A6 1.35992 0.00011 -0.08599 -0.01501 -0.10253 1.25739 A7 1.59249 0.00013 -0.10098 -0.01122 -0.11265 1.47984 A8 1.30785 0.00002 -0.09221 -0.02656 -0.12032 1.18753 A9 2.03198 0.00004 -0.00074 -0.00018 -0.00195 2.03003 A10 1.94848 -0.00020 0.02263 -0.02434 -0.00415 1.94433 A11 1.79330 -0.00007 0.02884 -0.01155 0.01826 1.81157 A12 1.15801 0.00003 0.10041 0.03511 0.13524 1.29325 A13 1.61411 0.00002 0.07284 0.03617 0.10871 1.72282 A14 0.45756 0.00001 -0.02692 0.00263 -0.02307 0.43449 A15 1.91459 0.00002 0.00109 -0.00341 -0.00068 1.91392 A16 1.92870 0.00016 0.00016 -0.00226 -0.00437 1.92433 A17 1.93109 0.00009 -0.00021 0.00641 0.00603 1.93712 A18 2.40096 -0.00014 -0.00691 0.01341 0.00759 2.40854 A19 1.58196 0.00011 -0.01053 0.01785 0.00938 1.59135 A20 1.87941 0.00005 0.00132 -0.00122 0.00049 1.87991 A21 1.53497 0.00003 -0.01208 0.01043 -0.00170 1.53327 A22 1.73128 0.00004 0.01408 -0.01738 -0.00533 1.72595 A23 1.73454 -0.00010 0.01498 -0.01628 -0.00143 1.73311 A24 2.38652 -0.00034 -0.00628 0.00629 0.00097 2.38748 A25 0.83180 -0.00027 -0.00159 0.00083 -0.00121 0.83059 A26 2.08877 0.00015 0.00049 -0.00003 0.00171 2.09048 A27 2.01580 0.00011 -0.00349 0.00049 -0.00204 2.01377 A28 2.17774 -0.00027 0.00333 -0.00048 0.00063 2.17837 A29 1.36006 0.00010 -0.08606 -0.01504 -0.10262 1.25744 A30 0.45757 0.00001 -0.02693 0.00263 -0.02308 0.43449 A31 1.59264 0.00013 -0.10106 -0.01125 -0.11275 1.47989 A32 1.94849 -0.00020 0.02263 -0.02433 -0.00415 1.94434 A33 1.15781 0.00003 0.10050 0.03516 0.13537 1.29318 A34 1.30799 0.00002 -0.09227 -0.02659 -0.12041 1.18757 A35 1.79334 -0.00007 0.02883 -0.01154 0.01825 1.81159 A36 1.61393 0.00002 0.07291 0.03622 0.10883 1.72276 A37 2.12663 -0.00002 0.00076 0.00022 0.00069 2.12732 A38 2.12452 -0.00002 0.00006 -0.00006 0.00130 2.12582 A39 2.03198 0.00004 -0.00074 -0.00019 -0.00195 2.03003 A40 1.93106 0.00009 -0.00018 0.00641 0.00606 1.93713 A41 0.83180 -0.00027 -0.00160 0.00083 -0.00121 0.83059 A42 2.40093 -0.00014 -0.00688 0.01340 0.00762 2.40855 A43 1.53497 0.00003 -0.01206 0.01042 -0.00170 1.53327 A44 1.73454 -0.00010 0.01495 -0.01627 -0.00144 1.73310 A45 1.58194 0.00011 -0.01050 0.01784 0.00941 1.59135 A46 1.73127 0.00004 0.01410 -0.01739 -0.00532 1.72595 A47 2.38652 -0.00034 -0.00631 0.00631 0.00095 2.38747 A48 1.91461 0.00002 0.00108 -0.00341 -0.00069 1.91392 A49 1.92870 0.00016 0.00015 -0.00225 -0.00438 1.92432 A50 1.87942 0.00005 0.00132 -0.00123 0.00049 1.87991 D1 -0.00918 0.00005 -0.00499 0.00680 0.00138 -0.00780 D2 3.12048 0.00002 0.00216 0.00407 0.00739 3.12787 D3 1.97983 -0.00006 -0.04594 -0.02525 -0.06822 1.91160 D4 2.02581 -0.00011 -0.05114 -0.03083 -0.07863 1.94718 D5 1.66362 -0.00003 -0.02615 -0.02290 -0.04864 1.61498 D6 -3.10388 0.00016 -0.01472 0.00728 -0.00759 -3.11147 D7 0.02578 0.00013 -0.00757 0.00454 -0.00158 0.02420 D8 -1.11487 0.00005 -0.05568 -0.02478 -0.07720 -1.19207 D9 -1.06889 0.00000 -0.06087 -0.03036 -0.08760 -1.15649 D10 -1.43108 0.00009 -0.03589 -0.02242 -0.05762 -1.48869 D11 0.69816 -0.00005 0.09870 0.00787 0.10835 0.80651 D12 2.76773 0.00012 0.10118 0.00286 0.10588 2.87361 D13 -1.40112 -0.00006 0.10044 0.00667 0.10936 -1.29176 D14 -1.21446 -0.00002 0.12287 -0.01546 0.10622 -1.10824 D15 -1.04726 -0.00013 0.08744 0.02010 0.11065 -0.93661 D16 -2.48857 -0.00016 0.10816 0.00740 0.11706 -2.37151 D17 -0.41900 0.00001 0.11064 0.00239 0.11459 -0.30442 D18 1.69534 -0.00016 0.10990 0.00620 0.11806 1.81340 D19 1.88199 -0.00012 0.13233 -0.01593 0.11493 1.99692 D20 2.04920 -0.00024 0.09690 0.01963 0.11936 2.16856 D21 0.85444 0.00021 0.04608 0.03370 0.07935 0.93379 D22 -1.30243 -0.00016 -0.03464 0.03597 0.00768 -1.29475 D23 1.97993 -0.00006 -0.04600 -0.02527 -0.06829 1.91164 D24 2.02593 -0.00011 -0.05120 -0.03085 -0.07871 1.94722 D25 1.66374 -0.00003 -0.02620 -0.02291 -0.04872 1.61503 D26 -0.00918 0.00005 -0.00499 0.00680 0.00137 -0.00780 D27 3.12047 0.00002 0.00215 0.00408 0.00740 3.12786 D28 -1.11474 0.00005 -0.05572 -0.02481 -0.07727 -1.19201 D29 -1.06874 0.00000 -0.06093 -0.03039 -0.08769 -1.15643 D30 -1.43093 0.00009 -0.03593 -0.02245 -0.05770 -1.48863 D31 -3.10385 0.00016 -0.01471 0.00726 -0.00761 -3.11146 D32 0.02579 0.00013 -0.00757 0.00454 -0.00158 0.02421 D33 -1.40135 -0.00006 0.10055 0.00672 0.10951 -1.29184 D34 -1.21470 -0.00001 0.12297 -0.01541 0.10638 -1.10832 D35 -1.04748 -0.00013 0.08755 0.02014 0.11080 -0.93668 D36 0.69792 -0.00005 0.09885 0.00789 0.10852 0.80644 D37 2.76751 0.00012 0.10132 0.00288 0.10603 2.87354 D38 1.69508 -0.00016 0.11001 0.00626 0.11823 1.81331 D39 1.88173 -0.00012 0.13243 -0.01587 0.11509 1.99682 D40 2.04895 -0.00024 0.09701 0.01968 0.11952 2.16846 D41 -2.48884 -0.00016 0.10830 0.00744 0.11724 -2.37160 D42 -0.41925 0.00001 0.11077 0.00243 0.11475 -0.30450 Item Value Threshold Converged? Maximum Force 0.000949 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.395269 0.001800 NO RMS Displacement 0.084192 0.001200 NO Predicted change in Energy=-7.819071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538853 0.003336 -0.303426 2 1 0 1.851116 -0.141090 -1.323929 3 6 0 1.843868 1.121187 0.321690 4 1 0 2.406375 1.901355 -0.154080 5 1 0 1.538259 1.304611 1.335425 6 6 0 0.722660 -1.117293 0.287014 7 1 0 1.188730 -2.070154 0.055055 8 1 0 0.682384 -1.024018 1.365479 9 6 0 -1.538899 0.009226 0.303702 10 1 0 -1.851773 -0.133917 1.324200 11 6 0 -1.839580 1.128195 -0.321517 12 1 0 -2.399115 1.910553 0.154161 13 1 0 -1.533206 1.310367 -1.335251 14 6 0 -0.726971 -1.114572 -0.286596 15 1 0 -1.196661 -2.065626 -0.054527 16 1 0 -0.686334 -1.021580 -1.365072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076938 0.000000 3 C 1.316585 2.073996 0.000000 4 H 2.092218 2.418355 1.073048 0.000000 5 H 2.092642 3.043041 1.074570 1.824378 0.000000 6 C 1.506851 2.195797 2.503818 3.484494 2.762243 7 H 2.133179 2.462040 3.268785 4.159240 3.626370 8 H 2.138746 3.062420 2.653384 3.720082 2.481116 9 C 3.137068 3.763507 3.560884 4.399421 3.494478 10 H 3.763555 4.552365 4.029650 4.945652 3.682635 11 C 3.560820 4.029535 3.739191 4.319022 3.766480 12 H 4.399370 4.945549 4.319036 4.815375 4.155173 13 H 3.494358 3.682457 3.766413 4.155085 4.070189 14 C 2.526649 2.944531 3.460902 4.351004 3.689805 15 H 3.438836 3.821540 4.420649 5.359918 4.557439 16 H 2.670019 2.686188 3.720018 4.424353 4.201507 6 7 8 9 10 6 C 0.000000 7 H 1.085803 0.000000 8 H 1.083240 1.751570 0.000000 9 C 2.526653 3.438838 2.670030 0.000000 10 H 2.944569 3.821571 2.686250 1.076938 0.000000 11 C 3.460867 4.420622 3.719984 1.316587 2.073996 12 H 4.350975 5.359896 4.424323 2.092219 2.418353 13 H 3.689744 4.557390 4.201444 2.092647 3.043044 14 C 1.558995 2.167895 2.173438 1.506852 2.195798 15 H 2.167897 2.387911 2.575301 2.133182 2.462024 16 H 2.173433 2.575293 3.054391 2.138746 3.062414 11 12 13 14 15 11 C 0.000000 12 H 1.073050 0.000000 13 H 1.074573 1.824383 0.000000 14 C 2.503821 3.484497 2.762250 0.000000 15 H 3.268810 4.159261 3.626410 1.085803 0.000000 16 H 2.653396 3.720093 2.481140 1.083240 1.751569 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 1.521631 0.002990 -0.380651 2 1 0 1.782400 -0.140783 -1.415602 3 6 0 1.855613 1.121382 0.228490 4 1 0 2.391980 1.902643 -0.274873 5 1 0 1.601075 1.304166 1.256352 6 6 0 0.738317 -1.119219 0.249954 7 1 0 1.193920 -2.071180 -0.005319 8 1 0 0.752205 -1.026084 1.329093 9 6 0 -1.521662 0.003007 0.380640 10 1 0 -1.782496 -0.140788 1.415571 11 6 0 -1.855550 1.121440 -0.228479 12 1 0 -2.391910 1.902708 0.274884 13 1 0 -1.600941 1.304253 -1.256321 14 6 0 -0.738354 -1.119214 -0.249955 15 1 0 -1.193967 -2.071171 0.005317 16 1 0 -0.752234 -1.026081 -1.329095 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1078244 2.5841392 1.9423720 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2260503417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690687598 A.U. after 12 cycles Convg = 0.3875D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-05 1.19D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-07 6.70D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.19D-10 3.97D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.38D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-15 1.36D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000479595 0.001524257 0.000713626 2 1 0.000065962 0.000192152 0.000085765 3 6 0.000369397 -0.001415249 -0.000236275 4 1 0.000203819 0.000191242 -0.000207691 5 1 0.000211013 -0.000214919 -0.000299305 6 6 -0.000314547 -0.000259686 -0.000946464 7 1 0.000105470 0.000169708 -0.000032552 8 1 -0.000306710 -0.000189061 0.000728952 9 6 -0.000472843 0.001527585 -0.000713425 10 1 -0.000065490 0.000192395 -0.000085855 11 6 -0.000374471 -0.001414874 0.000235355 12 1 -0.000202620 0.000191547 0.000207111 13 1 -0.000212678 -0.000214564 0.000301514 14 6 0.000313147 -0.000260457 0.000945566 15 1 -0.000104843 0.000170395 0.000032640 16 1 0.000305800 -0.000190472 -0.000728962 ------------------------------------------------------------------- Cartesian Forces: Max 0.001527585 RMS 0.000554333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001559085 RMS 0.000264626 Search for a local minimum. Step number 20 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. Second derivative matrix not updated -- analytic derivatives used. DE= -8.84D-04 DEPred=-7.82D-04 R= 1.13D+00 SS= 1.41D+00 RLast= 1.42D+00 DXNew= 3.3941D+00 4.2610D+00 Trust test= 1.13D+00 RLast= 1.42D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 1 0 0 0 1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00017 0.00081 0.00190 0.00657 0.00860 Eigenvalues --- 0.01431 0.01622 0.01831 0.01931 0.02228 Eigenvalues --- 0.02875 0.03927 0.04456 0.05074 0.05581 Eigenvalues --- 0.06338 0.07711 0.08031 0.09619 0.09859 Eigenvalues --- 0.10829 0.11282 0.11854 0.12025 0.14068 Eigenvalues --- 0.14424 0.14793 0.15751 0.24148 0.27022 Eigenvalues --- 0.28075 0.30073 0.30275 0.30565 0.32585 Eigenvalues --- 0.33759 0.35932 0.37371 0.38714 0.38805 Eigenvalues --- 0.65774 0.68074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-2.74376877D-05. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.689804086464 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.74739 0.00000 0.00412 0.24849 RFO step: Lambda=-3.78141346D-04 EMin= 1.74425659D-04 Iteration 1 RMS(Cart)= 0.03229955 RMS(Int)= 0.00160630 Iteration 2 RMS(Cart)= 0.00060470 RMS(Int)= 0.00146541 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00146541 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00146541 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03512 -0.00009 -0.00033 0.00003 -0.00030 2.03482 R2 2.48799 -0.00156 -0.00131 -0.00254 -0.00523 2.48276 R3 2.84754 0.00040 -0.00189 0.00128 -0.00062 2.84691 R4 2.02777 0.00018 -0.00009 0.00058 0.00201 2.02978 R5 2.03064 -0.00033 -0.00115 -0.00061 -0.00019 2.03045 R6 7.06605 0.00018 -0.34515 0.25736 -0.08690 6.97915 R7 8.16179 0.00025 -0.37069 0.23779 -0.13404 8.02776 R8 7.11749 0.00008 -0.41918 0.38605 -0.03224 7.08525 R9 8.16177 0.00025 -0.37071 0.23780 -0.13404 8.02773 R10 7.11762 0.00008 -0.41904 0.38597 -0.03217 7.08545 R11 2.05187 -0.00008 -0.00056 0.00035 -0.00016 2.05172 R12 2.04703 0.00057 0.00029 0.00236 0.00343 2.05046 R13 2.94607 -0.00006 0.00948 -0.00464 0.00392 2.94999 R14 4.09673 -0.00003 0.00436 -0.00598 -0.00160 4.09513 R15 4.10719 0.00009 0.00213 -0.00275 -0.00151 4.10569 R16 4.09673 -0.00003 0.00434 -0.00597 -0.00162 4.09511 R17 4.10720 0.00009 0.00213 -0.00276 -0.00151 4.10569 R18 2.03512 -0.00009 -0.00033 0.00003 -0.00030 2.03482 R19 2.48799 -0.00156 -0.00130 -0.00254 -0.00522 2.48277 R20 2.84754 0.00040 -0.00187 0.00128 -0.00060 2.84694 R21 2.02777 0.00018 -0.00009 0.00057 0.00201 2.02978 R22 2.03065 -0.00033 -0.00116 -0.00062 -0.00021 2.03044 R23 2.05187 -0.00009 -0.00055 0.00035 -0.00014 2.05173 R24 2.04703 0.00057 0.00026 0.00236 0.00341 2.05044 A1 2.09049 -0.00027 -0.00012 -0.00162 -0.00166 2.08882 A2 2.01377 0.00012 0.00358 -0.00143 0.00240 2.01616 A3 2.17837 0.00015 -0.00433 0.00335 -0.00091 2.17745 A4 2.12732 -0.00006 -0.00001 -0.00033 -0.00135 2.12597 A5 2.12582 -0.00007 0.00072 -0.00036 0.00006 2.12587 A6 1.25739 -0.00005 0.06105 -0.06235 -0.00101 1.25638 A7 1.47984 -0.00003 0.07667 -0.06692 0.00754 1.48738 A8 1.18753 -0.00010 0.05775 -0.07445 -0.01373 1.17380 A9 2.03003 0.00013 -0.00074 0.00069 0.00126 2.03129 A10 1.94433 -0.00003 -0.03571 -0.00722 -0.04161 1.90272 A11 1.81157 0.00005 -0.03406 0.00932 -0.02393 1.78764 A12 1.29325 -0.00001 -0.05264 0.07891 0.02789 1.32113 A13 1.72282 -0.00004 -0.02793 0.06341 0.03255 1.75538 A14 0.43449 -0.00002 0.02605 -0.01197 0.00925 0.44375 A15 1.91392 -0.00003 0.00455 -0.00373 0.00064 1.91456 A16 1.92433 0.00014 0.00365 0.00070 0.00541 1.92974 A17 1.93712 0.00011 -0.00330 0.00590 0.00208 1.93921 A18 2.40854 0.00012 0.00090 0.01175 0.01215 2.42069 A19 1.59135 0.00011 0.00919 0.01490 0.02248 1.61383 A20 1.87991 -0.00009 0.00217 -0.00130 0.00059 1.88050 A21 1.53327 0.00013 0.00891 0.00725 0.01606 1.54932 A22 1.72595 -0.00017 -0.01713 -0.01603 -0.03216 1.69378 A23 1.73311 -0.00032 -0.01862 -0.01507 -0.03343 1.69968 A24 2.38748 0.00004 -0.00139 0.00490 0.00339 2.39087 A25 0.83059 0.00007 -0.00006 0.00110 0.00123 0.83183 A26 2.09048 -0.00027 -0.00015 -0.00162 -0.00169 2.08880 A27 2.01377 0.00012 0.00358 -0.00143 0.00239 2.01616 A28 2.17837 0.00015 -0.00429 0.00335 -0.00088 2.17749 A29 1.25744 -0.00005 0.06105 -0.06238 -0.00103 1.25641 A30 0.43449 -0.00002 0.02605 -0.01198 0.00926 0.44375 A31 1.47989 -0.00003 0.07668 -0.06695 0.00752 1.48741 A32 1.94434 -0.00003 -0.03570 -0.00723 -0.04161 1.90274 A33 1.29318 -0.00001 -0.05272 0.07895 0.02785 1.32103 A34 1.18757 -0.00010 0.05775 -0.07447 -0.01374 1.17383 A35 1.81159 0.00005 -0.03405 0.00931 -0.02392 1.78767 A36 1.72276 -0.00004 -0.02800 0.06344 0.03252 1.75528 A37 2.12732 -0.00005 0.00000 -0.00033 -0.00134 2.12598 A38 2.12582 -0.00007 0.00071 -0.00036 0.00004 2.12586 A39 2.03003 0.00013 -0.00074 0.00069 0.00126 2.03129 A40 1.93713 0.00011 -0.00332 0.00590 0.00207 1.93919 A41 0.83059 0.00007 -0.00006 0.00110 0.00123 0.83183 A42 2.40855 0.00012 0.00088 0.01174 0.01213 2.42068 A43 1.53327 0.00013 0.00892 0.00724 0.01606 1.54933 A44 1.73310 -0.00032 -0.01860 -0.01506 -0.03340 1.69970 A45 1.59135 0.00011 0.00918 0.01489 0.02246 1.61381 A46 1.72595 -0.00017 -0.01714 -0.01603 -0.03218 1.69378 A47 2.38747 0.00004 -0.00137 0.00491 0.00342 2.39089 A48 1.91392 -0.00003 0.00455 -0.00373 0.00063 1.91455 A49 1.92432 0.00014 0.00364 0.00071 0.00540 1.92972 A50 1.87991 -0.00009 0.00219 -0.00130 0.00061 1.88052 D1 -0.00780 0.00014 0.00081 0.00375 0.00512 -0.00268 D2 3.12787 0.00008 -0.00245 0.00240 -0.00029 3.12758 D3 1.91160 0.00010 0.00987 -0.04021 -0.03291 1.87870 D4 1.94718 0.00008 0.01088 -0.04731 -0.03965 1.90752 D5 1.61498 0.00016 -0.00499 -0.02943 -0.03238 1.58260 D6 -3.11147 0.00016 0.01640 -0.00630 0.01065 -3.10082 D7 0.02420 0.00010 0.01313 -0.00765 0.00524 0.02944 D8 -1.19207 0.00012 0.02546 -0.05026 -0.02737 -1.21944 D9 -1.15649 0.00010 0.02646 -0.05736 -0.03412 -1.19061 D10 -1.48869 0.00018 0.01060 -0.03948 -0.02684 -1.51553 D11 0.80651 0.00018 -0.06658 0.05567 -0.01160 0.79491 D12 2.87361 0.00013 -0.05865 0.05222 -0.00718 2.86643 D13 -1.29176 0.00005 -0.06421 0.05625 -0.00894 -1.30069 D14 -1.10824 -0.00010 -0.08888 0.03921 -0.04973 -1.15797 D15 -0.93661 0.00032 -0.05215 0.06760 0.01436 -0.92224 D16 -2.37151 0.00015 -0.08172 0.06532 -0.01700 -2.38852 D17 -0.30442 0.00011 -0.07380 0.06186 -0.01258 -0.31699 D18 1.81340 0.00002 -0.07936 0.06590 -0.01434 1.79906 D19 1.99692 -0.00012 -0.10403 0.04885 -0.05513 1.94178 D20 2.16856 0.00029 -0.06729 0.07724 0.00896 2.17752 D21 0.93379 0.00017 -0.01761 0.05230 0.03243 0.96622 D22 -1.29475 0.00031 0.03714 0.02659 0.06122 -1.23353 D23 1.91164 0.00010 0.00997 -0.04024 -0.03283 1.87881 D24 1.94722 0.00008 0.01098 -0.04733 -0.03958 1.90764 D25 1.61503 0.00016 -0.00489 -0.02946 -0.03231 1.58272 D26 -0.00780 0.00014 0.00088 0.00376 0.00520 -0.00261 D27 3.12786 0.00008 -0.00243 0.00240 -0.00027 3.12760 D28 -1.19201 0.00012 0.02549 -0.05030 -0.02738 -1.21939 D29 -1.15643 0.00010 0.02650 -0.05739 -0.03413 -1.19056 D30 -1.48863 0.00018 0.01063 -0.03952 -0.02685 -1.51548 D31 -3.11146 0.00016 0.01640 -0.00631 0.01065 -3.10081 D32 0.02421 0.00010 0.01309 -0.00766 0.00519 0.02940 D33 -1.29184 0.00005 -0.06434 0.05630 -0.00902 -1.30085 D34 -1.10832 -0.00010 -0.08900 0.03926 -0.04980 -1.15813 D35 -0.93668 0.00032 -0.05226 0.06764 0.01429 -0.92239 D36 0.80644 0.00018 -0.06671 0.05571 -0.01169 0.79475 D37 2.87354 0.00013 -0.05877 0.05225 -0.00726 2.86628 D38 1.81331 0.00002 -0.07942 0.06595 -0.01435 1.79896 D39 1.99682 -0.00012 -0.10408 0.04891 -0.05513 1.94169 D40 2.16846 0.00029 -0.06734 0.07729 0.00896 2.17743 D41 -2.37160 0.00015 -0.08179 0.06536 -0.01702 -2.38862 D42 -0.30450 0.00011 -0.07385 0.06191 -0.01259 -0.31709 Item Value Threshold Converged? Maximum Force 0.001559 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.104424 0.001800 NO RMS Displacement 0.032158 0.001200 NO Predicted change in Energy=-1.402080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.523000 0.016880 -0.302909 2 1 0 1.823457 -0.096259 -1.330710 3 6 0 1.816669 1.122767 0.342763 4 1 0 2.354782 1.925841 -0.125455 5 1 0 1.522599 1.276959 1.364639 6 6 0 0.729820 -1.128066 0.271173 7 1 0 1.197485 -2.069581 -0.000175 8 1 0 0.706685 -1.070410 1.354450 9 6 0 -1.522983 0.022712 0.303169 10 1 0 -1.823990 -0.089209 1.330943 11 6 0 -1.812382 1.129680 -0.342591 12 1 0 -2.347434 1.934848 0.125536 13 1 0 -1.517628 1.282683 -1.364443 14 6 0 -0.734157 -1.125333 -0.270761 15 1 0 -1.205399 -2.065028 0.000731 16 1 0 -0.710815 -1.067905 -1.354033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076778 0.000000 3 C 1.313819 2.070407 0.000000 4 H 2.089852 2.413262 1.074113 0.000000 5 H 2.090100 3.039927 1.074469 1.825912 0.000000 6 C 1.506522 2.196975 2.500523 3.481977 2.758317 7 H 2.133291 2.460928 3.269875 4.161542 3.628740 8 H 2.143690 3.066958 2.658120 3.726105 2.485148 9 C 3.105700 3.725906 3.516385 4.340815 3.460553 10 H 3.725999 4.515343 3.962295 4.862474 3.614860 11 C 3.516343 3.962150 3.693205 4.248090 3.749457 12 H 4.340786 4.862344 4.248107 4.708918 4.116473 13 H 3.460423 3.614619 3.749354 4.116346 4.085451 14 C 2.529909 2.953621 3.455007 4.344228 3.679469 15 H 3.445388 3.850034 4.405896 5.349565 4.524500 16 H 2.696581 2.714254 3.750511 4.457555 4.228203 6 7 8 9 10 6 C 0.000000 7 H 1.085721 0.000000 8 H 1.085056 1.753350 0.000000 9 C 2.529908 3.445381 2.696576 0.000000 10 H 2.953690 3.850073 2.714337 1.076778 0.000000 11 C 3.454984 4.405885 3.750472 1.313825 2.070397 12 H 4.344209 5.349552 4.457516 2.089866 2.413256 13 H 3.679399 4.524460 4.228119 2.090093 3.039910 14 C 1.561067 2.167040 2.172637 1.506535 2.196986 15 H 2.167051 2.402888 2.545169 2.133304 2.460890 16 H 2.172635 2.545171 3.056990 2.143684 3.066937 11 12 13 14 15 11 C 0.000000 12 H 1.074114 0.000000 13 H 1.074463 1.825907 0.000000 14 C 2.500562 3.482014 2.758352 0.000000 15 H 3.269933 4.161590 3.628823 1.085728 0.000000 16 H 2.658165 3.726147 2.485220 1.085044 1.753355 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 1.503139 0.015581 -0.389731 2 1 0 1.744485 -0.096927 -1.433065 3 6 0 1.831190 1.121986 0.238257 4 1 0 2.340097 1.926108 -0.259861 5 1 0 1.595805 1.275559 1.275317 6 6 0 0.746291 -1.130906 0.228621 7 1 0 1.199440 -2.071514 -0.069210 8 1 0 0.785093 -1.073357 1.311455 9 6 0 -1.503162 0.015586 0.389710 10 1 0 -1.744632 -0.096967 1.433010 11 6 0 -1.831148 1.122040 -0.238241 12 1 0 -2.340051 1.926162 0.259881 13 1 0 -1.595660 1.275663 -1.275263 14 6 0 -0.746309 -1.130923 -0.228625 15 1 0 -1.199457 -2.071529 0.069240 16 1 0 -0.785122 -1.073387 -1.311447 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0560607 2.6347967 1.9650674 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6340135132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690543083 A.U. after 11 cycles Convg = 0.2372D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-01 1.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-07 6.12D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-10 3.76D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.89D-15 1.44D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000475798 -0.001355131 -0.000822257 2 1 -0.000087299 -0.000166762 -0.000048427 3 6 0.001569238 0.002173075 0.000866942 4 1 0.000147307 -0.000380017 0.000494949 5 1 0.000262725 0.000024204 -0.000246318 6 6 -0.001620325 -0.000586072 0.000321471 7 1 0.000031055 0.000004841 0.000246014 8 1 0.000370772 0.000284028 -0.000500846 9 6 0.000461010 -0.001355247 0.000821728 10 1 0.000089819 -0.000167536 0.000049839 11 6 -0.001551427 0.002169632 -0.000862972 12 1 -0.000149981 -0.000381652 -0.000494274 13 1 -0.000262675 0.000026579 0.000240958 14 6 0.001612570 -0.000583719 -0.000310995 15 1 -0.000028473 0.000009653 -0.000248053 16 1 -0.000368515 0.000284124 0.000492240 ------------------------------------------------------------------- Cartesian Forces: Max 0.002173075 RMS 0.000784996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001970231 RMS 0.000323517 Search for a local minimum. Step number 21 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. Second derivative matrix not updated -- analytic derivatives used. DE= 1.45D-04 DEPred=-1.40D-04 R=-1.03D+00 Trust test=-1.03D+00 RLast= 3.03D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 0 0 1 0 0 0 1 0 0 -1 0 0 0 0 0 ITU= 0 Eigenvalues --- 0.00015 0.00078 0.00213 0.00615 0.00861 Eigenvalues --- 0.01435 0.01609 0.01846 0.01926 0.02166 Eigenvalues --- 0.02893 0.03901 0.04446 0.05071 0.05505 Eigenvalues --- 0.06421 0.07751 0.08021 0.09560 0.09891 Eigenvalues --- 0.10891 0.11025 0.11873 0.11988 0.14030 Eigenvalues --- 0.14401 0.14806 0.15801 0.23833 0.27267 Eigenvalues --- 0.27894 0.29635 0.30343 0.30747 0.32780 Eigenvalues --- 0.33789 0.35701 0.37322 0.38745 0.38836 Eigenvalues --- 0.66761 0.69023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.29185153D-05. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.689804086464 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.00433 0.74385 0.00000 0.00323 0.24858 Point # 5 is marked for removal RFO step: Lambda=-4.98465613D-04 EMin= 1.48279018D-04 Iteration 1 RMS(Cart)= 0.02796298 RMS(Int)= 0.00139991 Iteration 2 RMS(Cart)= 0.00046837 RMS(Int)= 0.00130595 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00130595 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03482 0.00004 -0.00003 0.00026 0.00024 2.03505 R2 2.48276 0.00197 0.00390 0.00266 0.00514 2.48790 R3 2.84691 0.00029 -0.00128 0.00183 0.00074 2.84765 R4 2.02978 -0.00054 -0.00210 -0.00150 -0.00225 2.02753 R5 2.03045 -0.00033 -0.00096 -0.00050 -0.00035 2.03010 R6 6.97915 0.00046 -0.25794 0.26473 0.00759 6.98674 R7 8.02776 0.00022 -0.23657 0.28476 0.04711 8.07487 R8 7.08525 0.00031 -0.38610 0.32438 -0.06071 7.02454 R9 8.02773 0.00022 -0.23659 0.28478 0.04711 8.07484 R10 7.08545 0.00031 -0.38603 0.32425 -0.06076 7.02469 R11 2.05172 0.00014 -0.00041 0.00037 -0.00024 2.05148 R12 2.05046 -0.00031 -0.00313 -0.00111 -0.00335 2.04710 R13 2.94999 -0.00056 0.00559 -0.00813 -0.00329 2.94670 R14 4.09513 -0.00021 0.00596 -0.00373 0.00242 4.09755 R15 4.10569 -0.00022 0.00364 -0.00147 0.00115 4.10683 R16 4.09511 -0.00021 0.00596 -0.00371 0.00243 4.09755 R17 4.10569 -0.00022 0.00365 -0.00147 0.00115 4.10684 R18 2.03482 0.00004 -0.00003 0.00026 0.00024 2.03505 R19 2.48277 0.00196 0.00390 0.00265 0.00513 2.48790 R20 2.84694 0.00029 -0.00128 0.00180 0.00072 2.84765 R21 2.02978 -0.00054 -0.00210 -0.00150 -0.00225 2.02753 R22 2.03044 -0.00033 -0.00095 -0.00049 -0.00034 2.03011 R23 2.05173 0.00014 -0.00041 0.00036 -0.00025 2.05148 R24 2.05044 -0.00031 -0.00313 -0.00108 -0.00333 2.04711 A1 2.08882 0.00014 0.00153 0.00041 0.00172 2.09054 A2 2.01616 -0.00024 0.00119 -0.00310 -0.00196 2.01420 A3 2.17745 0.00010 -0.00341 0.00312 0.00031 2.17776 A4 2.12597 0.00023 0.00134 0.00110 0.00186 2.12783 A5 2.12587 -0.00011 0.00066 -0.00054 -0.00049 2.12539 A6 1.25638 0.00000 0.06191 -0.04842 0.01407 1.27045 A7 1.48738 -0.00008 0.06901 -0.05881 0.00870 1.49608 A8 1.17380 0.00012 0.07125 -0.04774 0.02600 1.19980 A9 2.03129 -0.00012 -0.00200 -0.00053 -0.00134 2.02995 A10 1.90272 0.00009 0.00573 0.02547 0.03260 1.93532 A11 1.78764 0.00009 -0.01021 0.02604 0.01619 1.80383 A12 1.32113 0.00000 -0.08023 0.04154 -0.03759 1.28354 A13 1.75538 -0.00011 -0.06020 0.02449 -0.03762 1.71776 A14 0.44375 -0.00013 0.01680 -0.01712 -0.00432 0.43942 A15 1.91456 -0.00008 0.00391 -0.00327 0.00009 1.91465 A16 1.92974 -0.00030 -0.00174 -0.00463 -0.00524 1.92449 A17 1.93921 -0.00014 -0.00537 0.00246 -0.00316 1.93605 A18 2.42069 -0.00011 -0.01119 -0.00044 -0.01182 2.40888 A19 1.61383 -0.00020 -0.01319 -0.00570 -0.02055 1.59328 A20 1.88050 0.00003 0.00158 -0.00146 -0.00007 1.88043 A21 1.54932 0.00008 -0.00708 -0.00532 -0.01250 1.53682 A22 1.69378 0.00032 0.01490 0.01259 0.02859 1.72237 A23 1.69968 0.00045 0.01467 0.01428 0.02905 1.72873 A24 2.39087 0.00019 -0.00477 0.00180 -0.00292 2.38795 A25 0.83183 0.00002 -0.00129 -0.00007 -0.00118 0.83065 A26 2.08880 0.00014 0.00153 0.00043 0.00175 2.09054 A27 2.01616 -0.00024 0.00119 -0.00310 -0.00196 2.01420 A28 2.17749 0.00010 -0.00341 0.00308 0.00028 2.17777 A29 1.25641 0.00001 0.06194 -0.04842 0.01410 1.27051 A30 0.44375 -0.00013 0.01680 -0.01712 -0.00432 0.43942 A31 1.48741 -0.00008 0.06903 -0.05882 0.00872 1.49613 A32 1.90274 0.00009 0.00574 0.02546 0.03260 1.93533 A33 1.32103 0.00000 -0.08027 0.04161 -0.03757 1.28346 A34 1.17383 0.00012 0.07127 -0.04774 0.02603 1.19985 A35 1.78767 0.00009 -0.01020 0.02602 0.01618 1.80386 A36 1.75528 -0.00011 -0.06024 0.02455 -0.03760 1.71768 A37 2.12598 0.00023 0.00134 0.00109 0.00185 2.12783 A38 2.12586 -0.00011 0.00067 -0.00053 -0.00047 2.12539 A39 2.03129 -0.00012 -0.00200 -0.00053 -0.00134 2.02996 A40 1.93919 -0.00013 -0.00537 0.00248 -0.00314 1.93605 A41 0.83183 0.00002 -0.00129 -0.00007 -0.00118 0.83065 A42 2.42068 -0.00011 -0.01119 -0.00043 -0.01180 2.40888 A43 1.54933 0.00008 -0.00708 -0.00533 -0.01251 1.53682 A44 1.69970 0.00045 0.01466 0.01426 0.02903 1.72873 A45 1.61381 -0.00020 -0.01319 -0.00569 -0.02053 1.59328 A46 1.69378 0.00032 0.01491 0.01260 0.02860 1.72238 A47 2.39089 0.00019 -0.00478 0.00178 -0.00294 2.38795 A48 1.91455 -0.00008 0.00392 -0.00327 0.00010 1.91466 A49 1.92972 -0.00029 -0.00174 -0.00462 -0.00523 1.92449 A50 1.88052 0.00003 0.00158 -0.00148 -0.00009 1.88043 D1 -0.00268 -0.00012 -0.00429 -0.00139 -0.00523 -0.00791 D2 3.12758 -0.00005 -0.00215 0.00211 -0.00041 3.12717 D3 1.87870 -0.00007 0.04255 -0.00734 0.03277 1.91146 D4 1.90752 -0.00003 0.05026 -0.00804 0.03927 1.94679 D5 1.58260 -0.00003 0.02719 0.00129 0.02994 1.61254 D6 -3.10082 -0.00015 0.00577 -0.01349 -0.00737 -3.10818 D7 0.02944 -0.00008 0.00790 -0.00999 -0.00255 0.02690 D8 -1.21944 -0.00011 0.05261 -0.01945 0.03063 -1.18881 D9 -1.19061 -0.00006 0.06032 -0.02014 0.03713 -1.15348 D10 -1.51553 -0.00007 0.03725 -0.01082 0.02780 -1.48773 D11 0.79491 0.00003 -0.05487 0.05358 -0.00212 0.79279 D12 2.86643 -0.00016 -0.05135 0.04690 -0.00535 2.86108 D13 -1.30069 0.00000 -0.05516 0.05133 -0.00508 -1.30577 D14 -1.15797 0.00009 -0.03920 0.06768 0.02879 -1.12919 D15 -0.92224 -0.00023 -0.06630 0.04257 -0.02505 -0.94729 D16 -2.38852 0.00007 -0.06462 0.06531 0.00001 -2.38850 D17 -0.31699 -0.00012 -0.06110 0.05862 -0.00322 -0.32022 D18 1.79906 0.00005 -0.06491 0.06305 -0.00295 1.79612 D19 1.94178 0.00013 -0.04895 0.07940 0.03092 1.97271 D20 2.17752 -0.00019 -0.07605 0.05430 -0.02292 2.15460 D21 0.96622 -0.00047 -0.04980 0.01558 -0.03556 0.93066 D22 -1.23353 -0.00023 -0.02383 -0.02403 -0.05083 -1.28436 D23 1.87881 -0.00007 0.04257 -0.00743 0.03270 1.91151 D24 1.90764 -0.00003 0.05029 -0.00813 0.03920 1.94684 D25 1.58272 -0.00003 0.02722 0.00120 0.02988 1.61260 D26 -0.00261 -0.00012 -0.00429 -0.00146 -0.00531 -0.00791 D27 3.12760 -0.00005 -0.00216 0.00209 -0.00043 3.12717 D28 -1.21939 -0.00011 0.05265 -0.01947 0.03064 -1.18875 D29 -1.19056 -0.00006 0.06036 -0.02017 0.03714 -1.15342 D30 -1.51548 -0.00007 0.03729 -0.01084 0.02782 -1.48766 D31 -3.10081 -0.00015 0.00578 -0.01350 -0.00737 -3.10817 D32 0.02940 -0.00008 0.00791 -0.00995 -0.00249 0.02691 D33 -1.30085 0.00000 -0.05520 0.05144 -0.00501 -1.30587 D34 -1.15813 0.00009 -0.03924 0.06778 0.02885 -1.12928 D35 -0.92239 -0.00023 -0.06634 0.04268 -0.02499 -0.94738 D36 0.79475 0.00003 -0.05491 0.05370 -0.00205 0.79271 D37 2.86628 -0.00016 -0.05139 0.04701 -0.00528 2.86099 D38 1.79896 0.00005 -0.06496 0.06310 -0.00295 1.79601 D39 1.94169 0.00013 -0.04900 0.07945 0.03091 1.97260 D40 2.17743 -0.00019 -0.07610 0.05434 -0.02293 2.15449 D41 -2.38862 0.00007 -0.06467 0.06536 0.00002 -2.38860 D42 -0.31709 -0.00012 -0.06115 0.05867 -0.00322 -0.32031 Item Value Threshold Converged? Maximum Force 0.001970 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.088122 0.001800 NO RMS Displacement 0.027940 0.001200 NO Predicted change in Energy=-4.346025D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534402 0.002825 -0.304967 2 1 0 1.853980 -0.141683 -1.323155 3 6 0 1.823251 1.126192 0.317838 4 1 0 2.379578 1.911163 -0.157011 5 1 0 1.509225 1.309486 1.328716 6 6 0 0.723943 -1.122722 0.284176 7 1 0 1.190987 -2.073439 0.046433 8 1 0 0.687069 -1.033741 1.363167 9 6 0 -1.534454 0.008694 0.305242 10 1 0 -1.854653 -0.134506 1.323419 11 6 0 -1.818939 1.133119 -0.317666 12 1 0 -2.372277 1.920258 0.157091 13 1 0 -1.504140 1.315133 -1.328537 14 6 0 -0.728276 -1.119999 -0.283757 15 1 0 -1.198930 -2.068907 -0.045901 16 1 0 -0.691059 -1.031292 -1.362759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076903 0.000000 3 C 1.316538 2.073960 0.000000 4 H 2.092360 2.418744 1.072922 0.000000 5 H 2.092108 3.042559 1.074282 1.823983 0.000000 6 C 1.506913 2.196118 2.503442 3.484284 2.761045 7 H 2.133609 2.459067 3.272775 4.163075 3.631764 8 H 2.138951 3.061662 2.654982 3.721289 2.483514 9 C 3.128939 3.762415 3.538805 4.376381 3.464613 10 H 3.762472 4.556135 4.015909 4.930025 3.660713 11 C 3.538731 4.015776 3.697223 4.273021 3.717305 12 H 4.376321 4.929906 4.273035 4.762233 4.100220 13 H 3.464474 3.660506 3.717227 4.100120 4.017635 14 C 2.526043 2.950508 3.452185 4.343129 3.675443 15 H 3.439518 3.829599 4.412996 5.353412 4.542820 16 H 2.672264 2.696330 3.714956 4.420484 4.191006 6 7 8 9 10 6 C 0.000000 7 H 1.085595 0.000000 8 H 1.083281 1.751769 0.000000 9 C 2.526044 3.439519 2.672272 0.000000 10 H 2.950551 3.829632 2.696397 1.076903 0.000000 11 C 3.452141 4.412962 3.714910 1.316540 2.073959 12 H 4.343092 5.353383 4.420444 2.092360 2.418741 13 H 3.675368 4.542760 4.190928 2.092112 3.042562 14 C 1.559325 2.168328 2.173247 1.506914 2.196119 15 H 2.168330 2.391704 2.571776 2.133612 2.459048 16 H 2.173243 2.571768 3.054491 2.138951 3.061655 11 12 13 14 15 11 C 0.000000 12 H 1.072923 0.000000 13 H 1.074285 1.823987 0.000000 14 C 2.503445 3.484286 2.761050 0.000000 15 H 3.272802 4.163098 3.631808 1.085594 0.000000 16 H 2.654996 3.721301 2.483542 1.083281 1.751768 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 1.518180 0.002679 -0.377687 2 1 0 1.789282 -0.141164 -1.409934 3 6 0 1.834180 1.126554 0.230854 4 1 0 2.365829 1.912605 -0.269780 5 1 0 1.568204 1.309194 1.255541 6 6 0 0.738761 -1.124434 0.249138 7 1 0 1.195773 -2.074252 -0.010673 8 1 0 0.753038 -1.035587 1.328675 9 6 0 -1.518214 0.002704 0.377674 10 1 0 -1.789394 -0.141162 1.409897 11 6 0 -1.834103 1.126625 -0.230842 12 1 0 -2.365738 1.912687 0.269791 13 1 0 -1.568043 1.309294 -1.255505 14 6 0 -0.738810 -1.124427 -0.249139 15 1 0 -1.195835 -2.074237 0.010675 16 1 0 -0.753080 -1.035586 -1.328677 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0746613 2.6191727 1.9559428 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4800538270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690588297 A.U. after 11 cycles Convg = 0.2170D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-01 1.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.53D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-07 6.73D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.70D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-15 1.40D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000471582 0.001433180 0.000575406 2 1 0.000086964 0.000175542 0.000076773 3 6 0.000496010 -0.001495141 -0.000256252 4 1 0.000308194 0.000215615 -0.000272388 5 1 0.000169741 -0.000150885 -0.000118971 6 6 -0.000379213 -0.000052608 -0.000808946 7 1 0.000109301 0.000069401 -0.000019109 8 1 -0.000275717 -0.000197204 0.000695283 9 6 -0.000465654 0.001436074 -0.000575015 10 1 -0.000086402 0.000175918 -0.000076794 11 6 -0.000501337 -0.001493922 0.000255183 12 1 -0.000307009 0.000216379 0.000271824 13 1 -0.000171181 -0.000150627 0.000121028 14 6 0.000378967 -0.000053324 0.000808113 15 1 -0.000109060 0.000070096 0.000019188 16 1 0.000274813 -0.000198494 -0.000695322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001495141 RMS 0.000536108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001510695 RMS 0.000252732 Search for a local minimum. Step number 22 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. Second derivative matrix not updated -- analytic derivatives used. DE= -4.52D-05 DEPred=-4.35D-05 R= 1.04D+00 SS= 1.41D+00 RLast= 2.24D-01 DXNew= 2.5227D+00 6.7319D-01 Trust test= 1.04D+00 RLast= 2.24D-01 DXMaxT set to 1.50D+00 ITU= 1 -1 1 1 1 1 0 0 1 0 0 0 1 0 0 -1 0 0 0 0 ITU= 0 0 Eigenvalues --- 0.00020 0.00082 0.00196 0.00647 0.00860 Eigenvalues --- 0.01432 0.01621 0.01834 0.01923 0.02217 Eigenvalues --- 0.02874 0.03919 0.04457 0.05063 0.05564 Eigenvalues --- 0.06397 0.07717 0.08026 0.09633 0.09851 Eigenvalues --- 0.10837 0.11249 0.11858 0.11994 0.14118 Eigenvalues --- 0.14390 0.14795 0.15760 0.24124 0.27110 Eigenvalues --- 0.28072 0.30052 0.30326 0.30600 0.32647 Eigenvalues --- 0.33768 0.35974 0.37417 0.38723 0.38813 Eigenvalues --- 0.65733 0.68297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.82758181D-05. EnCoef did 100 forward-backward iterations Matrix for removal 2 Erem= -231.689804086464 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.00821 0.00263 0.82534 0.00000 0.16382 Point # 5 is marked for removal RFO step: Lambda=-4.10940834D-04 EMin= 1.97102585D-04 Iteration 1 RMS(Cart)= 0.02887136 RMS(Int)= 0.00606775 Iteration 2 RMS(Cart)= 0.00435772 RMS(Int)= 0.00034864 Iteration 3 RMS(Cart)= 0.00001398 RMS(Int)= 0.00034832 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034832 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03505 -0.00007 -0.00008 0.00006 -0.00002 2.03504 R2 2.48790 -0.00151 -0.00048 -0.00242 -0.00343 2.48447 R3 2.84765 0.00035 0.00059 0.00118 0.00192 2.84957 R4 2.02753 0.00023 0.00031 0.00082 0.00130 2.02883 R5 2.03010 -0.00015 -0.00001 -0.00014 -0.00022 2.02988 R6 6.98674 0.00019 -0.07276 0.26566 0.19313 7.17987 R7 8.07487 0.00032 -0.06267 0.25721 0.19436 8.26922 R8 7.02454 0.00010 -0.11878 0.37480 0.25635 7.28089 R9 8.07484 0.00032 -0.06267 0.25723 0.19437 8.26921 R10 7.02469 0.00010 -0.11874 0.37472 0.25631 7.28100 R11 2.05148 -0.00003 0.00046 0.00059 0.00096 2.05244 R12 2.04710 0.00055 0.00056 0.00221 0.00318 2.05029 R13 2.94670 -0.00007 -0.00258 -0.00449 -0.00728 2.93942 R14 4.09755 -0.00001 -0.00161 -0.00564 -0.00720 4.09035 R15 4.10683 0.00008 -0.00156 -0.00222 -0.00416 4.10267 R16 4.09755 -0.00001 -0.00160 -0.00564 -0.00719 4.09035 R17 4.10684 0.00008 -0.00157 -0.00223 -0.00417 4.10267 R18 2.03505 -0.00007 -0.00008 0.00006 -0.00002 2.03503 R19 2.48790 -0.00151 -0.00048 -0.00242 -0.00343 2.48447 R20 2.84765 0.00035 0.00060 0.00118 0.00192 2.84957 R21 2.02753 0.00023 0.00031 0.00082 0.00130 2.02883 R22 2.03011 -0.00015 -0.00001 -0.00014 -0.00023 2.02988 R23 2.05148 -0.00003 0.00046 0.00059 0.00096 2.05244 R24 2.04711 0.00055 0.00056 0.00221 0.00318 2.05028 A1 2.09054 -0.00024 -0.00039 -0.00167 -0.00229 2.08826 A2 2.01420 0.00014 0.00057 -0.00156 -0.00117 2.01303 A3 2.17776 0.00010 -0.00021 0.00358 0.00377 2.18153 A4 2.12783 -0.00011 -0.00071 -0.00086 -0.00149 2.12633 A5 2.12539 -0.00002 0.00026 -0.00001 -0.00003 2.12535 A6 1.27045 -0.00004 0.01781 -0.05871 -0.04056 1.22989 A7 1.49608 -0.00002 0.01918 -0.06511 -0.04586 1.45021 A8 1.19980 -0.00008 0.02190 -0.06706 -0.04475 1.15506 A9 2.02995 0.00013 0.00043 0.00086 0.00151 2.03146 A10 1.93532 0.00000 0.00426 0.00250 0.00721 1.94253 A11 1.80383 0.00002 -0.00107 0.01382 0.01248 1.81632 A12 1.28354 -0.00003 -0.02749 0.06826 0.04081 1.32435 A13 1.71776 -0.00004 -0.02287 0.05213 0.02930 1.74706 A14 0.43942 0.00001 0.00381 -0.01370 -0.01023 0.42919 A15 1.91465 -0.00003 -0.00052 -0.00397 -0.00487 1.90978 A16 1.92449 0.00015 0.00069 0.00085 0.00193 1.92642 A17 1.93605 0.00011 0.00001 0.00591 0.00606 1.94211 A18 2.40888 0.00012 -0.00042 0.00926 0.00879 2.41766 A19 1.59328 0.00010 -0.00127 0.01050 0.00887 1.60214 A20 1.88043 -0.00010 -0.00065 -0.00159 -0.00229 1.87814 A21 1.53682 0.00009 -0.00104 0.00292 0.00187 1.53870 A22 1.72237 -0.00016 0.00132 -0.00996 -0.00823 1.71415 A23 1.72873 -0.00029 0.00132 -0.00872 -0.00739 1.72134 A24 2.38795 0.00004 0.00019 0.00337 0.00331 2.39126 A25 0.83065 0.00007 0.00035 0.00093 0.00137 0.83202 A26 2.09054 -0.00024 -0.00039 -0.00166 -0.00228 2.08826 A27 2.01420 0.00014 0.00057 -0.00156 -0.00117 2.01304 A28 2.17777 0.00010 -0.00021 0.00358 0.00376 2.18153 A29 1.27051 -0.00004 0.01783 -0.05874 -0.04057 1.22994 A30 0.43942 0.00001 0.00382 -0.01370 -0.01023 0.42919 A31 1.49613 -0.00002 0.01919 -0.06515 -0.04588 1.45026 A32 1.93533 0.00000 0.00426 0.00249 0.00720 1.94254 A33 1.28346 -0.00003 -0.02751 0.06830 0.04083 1.32429 A34 1.19985 -0.00008 0.02191 -0.06709 -0.04476 1.15509 A35 1.80386 0.00002 -0.00107 0.01381 0.01247 1.81633 A36 1.71768 -0.00004 -0.02289 0.05218 0.02932 1.74701 A37 2.12783 -0.00011 -0.00072 -0.00085 -0.00149 2.12633 A38 2.12539 -0.00002 0.00027 -0.00001 -0.00003 2.12535 A39 2.02996 0.00013 0.00043 0.00086 0.00151 2.03146 A40 1.93605 0.00011 0.00000 0.00591 0.00605 1.94210 A41 0.83065 0.00007 0.00035 0.00093 0.00137 0.83202 A42 2.40888 0.00012 -0.00043 0.00926 0.00878 2.41766 A43 1.53682 0.00009 -0.00104 0.00292 0.00187 1.53869 A44 1.72873 -0.00029 0.00133 -0.00872 -0.00738 1.72135 A45 1.59328 0.00010 -0.00128 0.01049 0.00886 1.60213 A46 1.72238 -0.00016 0.00131 -0.00996 -0.00824 1.71414 A47 2.38795 0.00004 0.00020 0.00337 0.00332 2.39127 A48 1.91466 -0.00003 -0.00052 -0.00398 -0.00487 1.90979 A49 1.92449 0.00015 0.00069 0.00085 0.00193 1.92642 A50 1.88043 -0.00010 -0.00065 -0.00159 -0.00229 1.87814 D1 -0.00791 0.00014 0.00066 0.00357 0.00425 -0.00366 D2 3.12717 0.00007 -0.00085 0.00250 0.00146 3.12863 D3 1.91146 0.00012 0.01720 -0.03018 -0.01357 1.89790 D4 1.94679 0.00011 0.01977 -0.03538 -0.01628 1.93052 D5 1.61254 0.00016 0.01295 -0.01962 -0.00672 1.60582 D6 -3.10818 0.00016 0.00089 -0.00737 -0.00655 -3.11473 D7 0.02690 0.00008 -0.00062 -0.00844 -0.00934 0.01756 D8 -1.18881 0.00014 0.01743 -0.04112 -0.02437 -1.21318 D9 -1.15348 0.00013 0.02000 -0.04632 -0.02707 -1.18056 D10 -1.48773 0.00017 0.01318 -0.03056 -0.01752 -1.50525 D11 0.79279 0.00016 -0.02014 0.05299 0.03250 0.82529 D12 2.86108 0.00011 -0.02084 0.04912 0.02788 2.88896 D13 -1.30577 0.00005 -0.02010 0.05371 0.03316 -1.27262 D14 -1.12919 -0.00005 -0.01740 0.04598 0.02882 -1.10037 D15 -0.94729 0.00029 -0.02104 0.06009 0.03845 -0.90884 D16 -2.38850 0.00014 -0.02040 0.06350 0.04286 -2.34565 D17 -0.32022 0.00009 -0.02109 0.05962 0.03823 -0.28198 D18 1.79612 0.00003 -0.02036 0.06421 0.04351 1.83963 D19 1.97271 -0.00007 -0.01765 0.05648 0.03917 2.01188 D20 2.15460 0.00027 -0.02129 0.07059 0.04881 2.20341 D21 0.93066 0.00019 -0.01608 0.04227 0.02628 0.95693 D22 -1.28436 0.00023 -0.00436 0.01205 0.00635 -1.27801 D23 1.91151 0.00012 0.01722 -0.03020 -0.01358 1.89793 D24 1.94684 0.00011 0.01978 -0.03540 -0.01629 1.93056 D25 1.61260 0.00016 0.01297 -0.01965 -0.00673 1.60587 D26 -0.00791 0.00014 0.00066 0.00357 0.00426 -0.00366 D27 3.12717 0.00007 -0.00085 0.00251 0.00146 3.12863 D28 -1.18875 0.00014 0.01745 -0.04115 -0.02439 -1.21314 D29 -1.15342 0.00013 0.02001 -0.04636 -0.02710 -1.18051 D30 -1.48766 0.00017 0.01320 -0.03060 -0.01755 -1.50520 D31 -3.10817 0.00016 0.00089 -0.00738 -0.00655 -3.11473 D32 0.02691 0.00008 -0.00063 -0.00844 -0.00935 0.01756 D33 -1.30587 0.00005 -0.02014 0.05376 0.03318 -1.27269 D34 -1.12928 -0.00005 -0.01743 0.04603 0.02884 -1.10044 D35 -0.94738 0.00029 -0.02107 0.06014 0.03848 -0.90891 D36 0.79271 0.00016 -0.02018 0.05304 0.03251 0.82522 D37 2.86099 0.00011 -0.02087 0.04917 0.02789 2.88888 D38 1.79601 0.00003 -0.02039 0.06427 0.04354 1.83956 D39 1.97260 -0.00007 -0.01768 0.05655 0.03921 2.01180 D40 2.15449 0.00027 -0.02132 0.07065 0.04884 2.20333 D41 -2.38860 0.00014 -0.02043 0.06355 0.04288 -2.34572 D42 -0.32031 0.00009 -0.02112 0.05968 0.03825 -0.28206 Item Value Threshold Converged? Maximum Force 0.001511 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.145578 0.001800 NO RMS Displacement 0.031818 0.001200 NO Predicted change in Energy=-2.437483D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538678 0.013276 -0.299926 2 1 0 1.832415 -0.114197 -1.328114 3 6 0 1.871190 1.112595 0.339943 4 1 0 2.434830 1.894499 -0.132894 5 1 0 1.586124 1.280427 1.361905 6 6 0 0.722558 -1.113050 0.282468 7 1 0 1.190636 -2.062138 0.038015 8 1 0 0.686742 -1.033644 1.363930 9 6 0 -1.538678 0.019167 0.300207 10 1 0 -1.832952 -0.107093 1.328391 11 6 0 -1.866935 1.119701 -0.339769 12 1 0 -2.427591 1.903802 0.132977 13 1 0 -1.581176 1.286355 -1.361728 14 6 0 -0.726855 -1.110328 -0.282057 15 1 0 -1.198536 -2.057600 -0.037488 16 1 0 -0.690741 -1.031189 -1.363528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076894 0.000000 3 C 1.314724 2.070975 0.000000 4 H 2.090451 2.413776 1.073610 0.000000 5 H 2.090360 3.040039 1.074167 1.825325 0.000000 6 C 1.507928 2.196239 2.505225 3.485649 2.763994 7 H 2.131357 2.464278 3.260866 4.151169 3.616882 8 H 2.142488 3.066766 2.656653 3.724287 2.482703 9 C 3.135334 3.746129 3.581112 4.415112 3.533039 10 H 3.746171 4.526807 4.023100 4.935148 3.690043 11 C 3.581057 4.022999 3.799426 4.375876 3.852940 12 H 4.415064 4.935054 4.375884 4.869693 4.243674 13 H 3.532937 3.689889 3.852883 4.243605 4.177320 14 C 2.528922 2.938771 3.475357 4.364343 3.710551 15 H 3.442346 3.824813 4.428974 5.369314 4.566733 16 H 2.681878 2.684855 3.749815 4.454583 4.237413 6 7 8 9 10 6 C 0.000000 7 H 1.086104 0.000000 8 H 1.084965 1.752073 0.000000 9 C 2.528917 3.442344 2.681868 0.000000 10 H 2.938799 3.824834 2.684887 1.076894 0.000000 11 C 3.475318 4.428946 3.749767 1.314723 2.070974 12 H 4.364308 5.369289 4.454538 2.090450 2.413775 13 H 3.710487 4.566687 4.237341 2.090358 3.040037 14 C 1.555472 2.164523 2.171039 1.507929 2.196241 15 H 2.164521 2.390369 2.562563 2.131360 2.464261 16 H 2.171041 2.562569 3.055568 2.142489 3.066762 11 12 13 14 15 11 C 0.000000 12 H 1.073610 0.000000 13 H 1.074166 1.825322 0.000000 14 C 2.505224 3.485648 2.763991 0.000000 15 H 3.260885 4.151185 3.616913 1.086104 0.000000 16 H 2.656660 3.724292 2.482718 1.084964 1.752072 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 1.518323 0.011703 -0.390182 2 1 0 1.751226 -0.115153 -1.433909 3 6 0 1.885869 1.111615 0.229175 4 1 0 2.419200 1.894613 -0.275909 5 1 0 1.661179 1.278847 1.266182 6 6 0 0.740055 -1.116202 0.239083 7 1 0 1.194714 -2.064387 -0.032676 8 1 0 0.767853 -1.036926 1.320790 9 6 0 -1.518346 0.011723 0.390176 10 1 0 -1.751306 -0.115153 1.433887 11 6 0 -1.885809 1.111669 -0.229168 12 1 0 -2.419126 1.894678 0.275913 13 1 0 -1.661059 1.278922 -1.266157 14 6 0 -0.740096 -1.116197 -0.239086 15 1 0 -1.194761 -2.064376 0.032682 16 1 0 -0.767897 -1.036928 -1.320793 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1457685 2.5425837 1.9266371 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9523059573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690837953 A.U. after 10 cycles Convg = 0.8176D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.34D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.35D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.98D-10 3.83D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-15 1.38D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000196079 -0.000716804 -0.000340413 2 1 -0.000140372 -0.000028179 -0.000067498 3 6 0.000612593 0.000694751 0.000484556 4 1 0.000044832 -0.000063787 0.000185256 5 1 0.000278529 0.000012464 0.000076315 6 6 0.000866310 -0.000111620 0.000624944 7 1 -0.000079233 0.000115739 0.000081603 8 1 0.000041437 0.000094394 -0.000372334 9 6 0.000193103 -0.000718957 0.000340232 10 1 0.000140477 -0.000028641 0.000067578 11 6 -0.000610067 0.000697689 -0.000484324 12 1 -0.000045462 -0.000063125 -0.000184922 13 1 -0.000278395 0.000013495 -0.000077332 14 6 -0.000866295 -0.000107700 -0.000623668 15 1 0.000079390 0.000115570 -0.000081840 16 1 -0.000040767 0.000094712 0.000371847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866310 RMS 0.000367360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000721433 RMS 0.000137180 Search for a local minimum. Step number 23 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. Second derivative matrix not updated -- analytic derivatives used. DE= -2.50D-04 DEPred=-2.44D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 5.45D-01 DXNew= 2.5227D+00 1.6335D+00 Trust test= 1.02D+00 RLast= 5.45D-01 DXMaxT set to 1.63D+00 ITU= 1 1 -1 1 1 1 1 0 0 1 0 0 0 1 0 0 -1 0 0 0 ITU= 0 0 0 Eigenvalues --- 0.00011 0.00074 0.00192 0.00649 0.00861 Eigenvalues --- 0.01433 0.01612 0.01837 0.01946 0.02213 Eigenvalues --- 0.02891 0.03936 0.04462 0.05124 0.05558 Eigenvalues --- 0.06270 0.07792 0.08007 0.09537 0.09879 Eigenvalues --- 0.10835 0.11208 0.11847 0.12054 0.13915 Eigenvalues --- 0.14478 0.14814 0.15748 0.23872 0.26990 Eigenvalues --- 0.27843 0.29717 0.30217 0.30470 0.32561 Eigenvalues --- 0.33777 0.35924 0.37438 0.38717 0.38807 Eigenvalues --- 0.66571 0.68309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.82773972D-05. Matrix for removal 1 Erem= -231.689804086464 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-3.45544168D-04 EMin= 1.09139978D-04 Iteration 1 RMS(Cart)= 0.04580555 RMS(Int)= 0.02679640 Iteration 2 RMS(Cart)= 0.01803733 RMS(Int)= 0.00056146 Iteration 3 RMS(Cart)= 0.00016249 RMS(Int)= 0.00053841 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00053841 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03504 0.00003 0.00000 0.00013 0.00013 2.03516 R2 2.48447 0.00072 0.00000 0.00091 0.00176 2.48623 R3 2.84957 -0.00017 0.00000 -0.00086 -0.00108 2.84849 R4 2.02883 -0.00015 0.00000 -0.00054 -0.00058 2.02825 R5 2.02988 -0.00006 0.00000 0.00024 0.00075 2.03064 R6 7.17987 0.00022 0.00000 0.26831 0.26816 7.44803 R7 8.26922 0.00009 0.00000 0.24218 0.24236 8.51158 R8 7.28089 0.00026 0.00000 0.41880 0.41817 7.69906 R9 8.26921 0.00009 0.00000 0.24218 0.24237 8.51158 R10 7.28100 0.00026 0.00000 0.41872 0.41809 7.69909 R11 2.05244 -0.00019 0.00000 0.00008 0.00033 2.05277 R12 2.05029 -0.00033 0.00000 -0.00072 -0.00134 2.04894 R13 2.93942 0.00032 0.00000 0.00043 0.00070 2.94012 R14 4.09035 0.00008 0.00000 -0.00195 -0.00211 4.08824 R15 4.10267 0.00003 0.00000 0.00118 0.00179 4.10446 R16 4.09035 0.00008 0.00000 -0.00195 -0.00211 4.08824 R17 4.10267 0.00003 0.00000 0.00119 0.00180 4.10446 R18 2.03503 0.00003 0.00000 0.00013 0.00013 2.03516 R19 2.48447 0.00072 0.00000 0.00091 0.00177 2.48623 R20 2.84957 -0.00017 0.00000 -0.00086 -0.00109 2.84849 R21 2.02883 -0.00015 0.00000 -0.00054 -0.00058 2.02825 R22 2.02988 -0.00006 0.00000 0.00025 0.00076 2.03064 R23 2.05244 -0.00019 0.00000 0.00009 0.00033 2.05277 R24 2.05028 -0.00033 0.00000 -0.00072 -0.00134 2.04894 A1 2.08826 0.00014 0.00000 0.00094 0.00122 2.08948 A2 2.01303 -0.00003 0.00000 -0.00079 -0.00057 2.01247 A3 2.18153 -0.00011 0.00000 0.00001 -0.00051 2.18101 A4 2.12633 0.00008 0.00000 0.00085 0.00042 2.12675 A5 2.12535 -0.00004 0.00000 0.00007 0.00076 2.12611 A6 1.22989 0.00001 0.00000 -0.06792 -0.06856 1.16133 A7 1.45021 0.00000 0.00000 -0.07207 -0.07275 1.37746 A8 1.15506 0.00000 0.00000 -0.08212 -0.08216 1.07289 A9 2.03146 -0.00005 0.00000 -0.00091 -0.00116 2.03030 A10 1.94253 -0.00005 0.00000 -0.01264 -0.01294 1.92959 A11 1.81632 0.00002 0.00000 0.00858 0.00911 1.82542 A12 1.32435 0.00007 0.00000 0.09173 0.09211 1.41646 A13 1.74706 0.00002 0.00000 0.07447 0.07341 1.82047 A14 0.42919 -0.00004 0.00000 -0.01212 -0.01220 0.41699 A15 1.90978 0.00005 0.00000 0.00005 0.00070 1.91048 A16 1.92642 0.00000 0.00000 -0.00224 -0.00283 1.92359 A17 1.94211 -0.00004 0.00000 0.00265 0.00241 1.94452 A18 2.41766 -0.00011 0.00000 0.00737 0.00731 2.42498 A19 1.60214 -0.00003 0.00000 0.01164 0.01224 1.61439 A20 1.87814 0.00006 0.00000 0.00021 0.00022 1.87836 A21 1.53870 -0.00004 0.00000 0.00623 0.00624 1.54494 A22 1.71415 0.00006 0.00000 -0.01241 -0.01302 1.70112 A23 1.72134 0.00008 0.00000 -0.01055 -0.01050 1.71084 A24 2.39126 -0.00011 0.00000 0.00308 0.00319 2.39445 A25 0.83202 -0.00010 0.00000 0.00001 -0.00012 0.83190 A26 2.08826 0.00014 0.00000 0.00094 0.00122 2.08948 A27 2.01304 -0.00003 0.00000 -0.00079 -0.00057 2.01247 A28 2.18153 -0.00011 0.00000 0.00001 -0.00051 2.18101 A29 1.22994 0.00001 0.00000 -0.06795 -0.06859 1.16134 A30 0.42919 -0.00004 0.00000 -0.01212 -0.01220 0.41699 A31 1.45026 0.00000 0.00000 -0.07210 -0.07279 1.37747 A32 1.94254 -0.00005 0.00000 -0.01265 -0.01295 1.92959 A33 1.32429 0.00007 0.00000 0.09178 0.09215 1.41645 A34 1.15509 0.00000 0.00000 -0.08215 -0.08219 1.07290 A35 1.81633 0.00002 0.00000 0.00857 0.00910 1.82543 A36 1.74701 0.00002 0.00000 0.07451 0.07345 1.82046 A37 2.12633 0.00008 0.00000 0.00085 0.00042 2.12675 A38 2.12535 -0.00004 0.00000 0.00007 0.00076 2.12612 A39 2.03146 -0.00005 0.00000 -0.00091 -0.00116 2.03030 A40 1.94210 -0.00004 0.00000 0.00265 0.00241 1.94452 A41 0.83202 -0.00010 0.00000 0.00001 -0.00012 0.83190 A42 2.41766 -0.00011 0.00000 0.00738 0.00732 2.42498 A43 1.53869 -0.00004 0.00000 0.00623 0.00624 1.54494 A44 1.72135 0.00008 0.00000 -0.01056 -0.01051 1.71084 A45 1.60213 -0.00003 0.00000 0.01165 0.01225 1.61439 A46 1.71414 0.00006 0.00000 -0.01241 -0.01302 1.70112 A47 2.39127 -0.00011 0.00000 0.00307 0.00319 2.39445 A48 1.90979 0.00005 0.00000 0.00004 0.00069 1.91048 A49 1.92642 0.00000 0.00000 -0.00224 -0.00283 1.92359 A50 1.87814 0.00006 0.00000 0.00021 0.00022 1.87836 D1 -0.00366 -0.00006 0.00000 0.00033 0.00051 -0.00315 D2 3.12863 -0.00002 0.00000 0.00275 0.00330 3.13193 D3 1.89790 -0.00009 0.00000 -0.05048 -0.04997 1.84792 D4 1.93052 -0.00011 0.00000 -0.05906 -0.05859 1.87193 D5 1.60582 -0.00006 0.00000 -0.03892 -0.03839 1.56743 D6 -3.11473 -0.00005 0.00000 -0.00639 -0.00605 -3.12078 D7 0.01756 -0.00001 0.00000 -0.00396 -0.00326 0.01430 D8 -1.21318 -0.00008 0.00000 -0.05720 -0.05653 -1.26971 D9 -1.18056 -0.00011 0.00000 -0.06578 -0.06515 -1.24571 D10 -1.50525 -0.00006 0.00000 -0.04564 -0.04495 -1.55020 D11 0.82529 -0.00006 0.00000 0.06852 0.06906 0.89435 D12 2.88896 0.00004 0.00000 0.06746 0.06806 2.95702 D13 -1.27262 -0.00001 0.00000 0.06894 0.06972 -1.20289 D14 -1.10037 0.00004 0.00000 0.05196 0.05145 -1.04891 D15 -0.90884 -0.00012 0.00000 0.07750 0.07841 -0.83043 D16 -2.34565 -0.00007 0.00000 0.07500 0.07539 -2.27025 D17 -0.28198 0.00003 0.00000 0.07395 0.07439 -0.20759 D18 1.83963 -0.00001 0.00000 0.07543 0.07605 1.91568 D19 2.01188 0.00003 0.00000 0.05845 0.05778 2.06966 D20 2.20341 -0.00013 0.00000 0.08399 0.08474 2.28815 D21 0.95693 0.00000 0.00000 0.05871 0.05808 1.01502 D22 -1.27801 -0.00011 0.00000 0.02694 0.02890 -1.24911 D23 1.89793 -0.00009 0.00000 -0.05051 -0.05000 1.84793 D24 1.93056 -0.00011 0.00000 -0.05909 -0.05862 1.87194 D25 1.60587 -0.00006 0.00000 -0.03895 -0.03842 1.56744 D26 -0.00366 -0.00006 0.00000 0.00033 0.00051 -0.00315 D27 3.12863 -0.00002 0.00000 0.00276 0.00330 3.13193 D28 -1.21314 -0.00008 0.00000 -0.05723 -0.05656 -1.26970 D29 -1.18051 -0.00011 0.00000 -0.06581 -0.06518 -1.24569 D30 -1.50520 -0.00006 0.00000 -0.04567 -0.04499 -1.55019 D31 -3.11473 -0.00005 0.00000 -0.00639 -0.00606 -3.12078 D32 0.01756 -0.00001 0.00000 -0.00396 -0.00326 0.01430 D33 -1.27269 -0.00001 0.00000 0.06899 0.06978 -1.20291 D34 -1.10044 0.00004 0.00000 0.05201 0.05150 -1.04893 D35 -0.90891 -0.00012 0.00000 0.07755 0.07846 -0.83045 D36 0.82522 -0.00006 0.00000 0.06857 0.06912 0.89434 D37 2.88888 0.00004 0.00000 0.06752 0.06811 2.95700 D38 1.83956 -0.00001 0.00000 0.07548 0.07611 1.91566 D39 2.01180 0.00003 0.00000 0.05850 0.05783 2.06964 D40 2.20333 -0.00013 0.00000 0.08404 0.08479 2.28813 D41 -2.34572 -0.00007 0.00000 0.07506 0.07545 -2.27028 D42 -0.28206 0.00003 0.00000 0.07401 0.07444 -0.20761 Item Value Threshold Converged? Maximum Force 0.000721 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.243094 0.001800 NO RMS Displacement 0.056075 0.001200 NO Predicted change in Energy=-3.008724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533793 0.034381 -0.291644 2 1 0 1.765722 -0.045955 -1.340262 3 6 0 1.934559 1.088429 0.386090 4 1 0 2.494135 1.879495 -0.075506 5 1 0 1.714429 1.207322 1.431126 6 6 0 0.724439 -1.102442 0.278174 7 1 0 1.193732 -2.046910 0.017902 8 1 0 0.696458 -1.036966 1.360088 9 6 0 -1.533695 0.040268 0.291929 10 1 0 -1.765945 -0.039077 1.340552 11 6 0 -1.930415 1.095775 -0.385914 12 1 0 -2.486966 1.889022 0.075595 13 1 0 -1.709816 1.213723 -1.430959 14 6 0 -0.728686 -1.099699 -0.277765 15 1 0 -1.201582 -2.042340 -0.017391 16 1 0 -0.700455 -1.034447 -1.359686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076961 0.000000 3 C 1.315657 2.072588 0.000000 4 H 2.091272 2.416103 1.073304 0.000000 5 H 2.091974 3.042027 1.074567 1.824746 0.000000 6 C 1.507354 2.195398 2.505186 3.485523 2.764849 7 H 2.131486 2.485076 3.242644 4.137201 3.585855 8 H 2.139424 3.068765 2.645538 3.714609 2.465389 9 C 3.122511 3.682070 3.624402 4.443105 3.634569 10 H 3.682082 4.433902 3.984470 4.882051 3.697934 11 C 3.624387 3.984440 3.941328 4.504133 4.074182 12 H 4.443092 4.882023 4.504136 4.983402 4.466979 13 H 3.634541 3.697889 4.074167 4.466958 4.462849 14 C 2.530838 2.908840 3.510197 4.393527 3.769810 15 H 3.445324 3.813192 4.449706 5.389108 4.600176 16 H 2.697216 2.656977 3.807576 4.510608 4.318081 6 7 8 9 10 6 C 0.000000 7 H 1.086277 0.000000 8 H 1.084255 1.751780 0.000000 9 C 2.530839 3.445324 2.697217 0.000000 10 H 2.908849 3.813199 2.656990 1.076961 0.000000 11 C 3.510188 4.449700 3.807568 1.315657 2.072589 12 H 4.393521 5.389103 4.510601 2.091272 2.416103 13 H 3.769795 4.600165 4.318067 2.091975 3.042028 14 C 1.555843 2.163405 2.171989 1.507354 2.195399 15 H 2.163405 2.395578 2.551623 2.131486 2.485071 16 H 2.171988 2.551622 3.057540 2.139424 3.068764 11 12 13 14 15 11 C 0.000000 12 H 1.073304 0.000000 13 H 1.074567 1.824746 0.000000 14 C 2.505186 3.485523 2.764850 0.000000 15 H 3.242649 4.137205 3.585864 1.086277 0.000000 16 H 2.645539 3.714610 2.465392 1.084255 1.751779 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 1.504360 0.031147 -0.417624 2 1 0 1.648929 -0.048689 -1.481847 3 6 0 1.957799 1.085921 0.224870 4 1 0 2.475784 1.878079 -0.281251 5 1 0 1.824619 1.204337 1.284556 6 6 0 0.747058 -1.107250 0.216932 7 1 0 1.195012 -2.050806 -0.081459 8 1 0 0.808521 -1.041887 1.297468 9 6 0 -1.504367 0.031148 0.417623 10 1 0 -1.648953 -0.048697 1.481843 11 6 0 -1.957785 1.085934 -0.224867 12 1 0 -2.475769 1.878092 0.281255 13 1 0 -1.824589 1.204359 -1.284550 14 6 0 -0.747066 -1.107249 -0.216934 15 1 0 -1.195020 -2.050805 0.081455 16 1 0 -0.808528 -1.041884 -1.297470 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2480355 2.4498611 1.8935514 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3305991652 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691142568 A.U. after 12 cycles Convg = 0.2613D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D+01 2.29D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.65D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-05 1.06D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-07 6.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-10 3.85D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-15 1.39D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000149412 0.000429356 0.000302789 2 1 -0.000069713 0.000108868 0.000005376 3 6 0.000280607 -0.000397308 -0.000025397 4 1 0.000107217 0.000034350 0.000005791 5 1 0.000140337 -0.000087060 -0.000155949 6 6 0.000016160 -0.000145936 -0.000259119 7 1 0.000028547 0.000106869 0.000035217 8 1 -0.000133037 -0.000050109 0.000214995 9 6 -0.000147692 0.000430075 -0.000302930 10 1 0.000070158 0.000108656 -0.000005395 11 6 -0.000282140 -0.000396371 0.000025324 12 1 -0.000107045 0.000034726 -0.000005839 13 1 -0.000140724 -0.000086562 0.000156283 14 6 -0.000016793 -0.000145902 0.000259117 15 1 -0.000028142 0.000107005 -0.000035268 16 1 0.000132848 -0.000050655 -0.000214998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430075 RMS 0.000180909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000488793 RMS 0.000090253 Search for a local minimum. Step number 24 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. Second derivative matrix not updated -- analytic derivatives used. DE= -3.05D-04 DEPred=-3.01D-04 R= 1.01D+00 SS= 1.41D+00 RLast= 8.61D-01 DXNew= 2.7472D+00 2.5834D+00 Trust test= 1.01D+00 RLast= 8.61D-01 DXMaxT set to 2.58D+00 ITU= 1 1 1 -1 1 1 1 1 0 0 1 0 0 0 1 0 0 -1 0 0 ITU= 0 0 0 0 Eigenvalues --- 0.00008 0.00076 0.00179 0.00648 0.00867 Eigenvalues --- 0.01429 0.01613 0.01835 0.01974 0.02190 Eigenvalues --- 0.02914 0.03941 0.04452 0.05130 0.05586 Eigenvalues --- 0.06089 0.07781 0.08056 0.09305 0.09930 Eigenvalues --- 0.10840 0.11123 0.11835 0.11973 0.13534 Eigenvalues --- 0.14623 0.14759 0.15718 0.23958 0.27017 Eigenvalues --- 0.27733 0.29700 0.30250 0.30562 0.32864 Eigenvalues --- 0.34162 0.35456 0.37285 0.38703 0.38797 Eigenvalues --- 0.66603 0.66694 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.28703579D-05. Matrix for removal 2 Erem= -231.690543083334 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-2.82506545D-04 EMin= 7.51262226D-05 Iteration 1 RMS(Cart)= 0.05000849 RMS(Int)= 0.02813992 Iteration 2 RMS(Cart)= 0.01897141 RMS(Int)= 0.00063779 Iteration 3 RMS(Cart)= 0.00017446 RMS(Int)= 0.00061497 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00061497 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03516 -0.00003 0.00000 0.00002 0.00002 2.03518 R2 2.48623 -0.00049 0.00000 -0.00080 0.00018 2.48641 R3 2.84849 0.00011 0.00000 0.00032 0.00009 2.84857 R4 2.02825 0.00001 0.00000 -0.00003 -0.00011 2.02814 R5 2.03064 -0.00019 0.00000 -0.00030 0.00034 2.03098 R6 7.44803 0.00011 0.00000 0.27516 0.27513 7.72316 R7 8.51158 0.00012 0.00000 0.24891 0.24918 8.76077 R8 7.69906 0.00008 0.00000 0.42675 0.42593 8.12499 R9 8.51158 0.00012 0.00000 0.24891 0.24919 8.76077 R10 7.69909 0.00008 0.00000 0.42673 0.42591 8.12500 R11 2.05277 -0.00008 0.00000 0.00035 0.00073 2.05350 R12 2.04894 0.00016 0.00000 0.00092 0.00029 2.04923 R13 2.94012 0.00002 0.00000 -0.00364 -0.00342 2.93670 R14 4.08824 -0.00001 0.00000 -0.00467 -0.00496 4.08328 R15 4.10446 0.00004 0.00000 -0.00181 -0.00111 4.10335 R16 4.08824 -0.00001 0.00000 -0.00467 -0.00496 4.08328 R17 4.10446 0.00004 0.00000 -0.00181 -0.00111 4.10335 R18 2.03516 -0.00003 0.00000 0.00002 0.00002 2.03518 R19 2.48623 -0.00049 0.00000 -0.00080 0.00018 2.48641 R20 2.84849 0.00011 0.00000 0.00032 0.00009 2.84857 R21 2.02825 0.00001 0.00000 -0.00003 -0.00011 2.02814 R22 2.03064 -0.00019 0.00000 -0.00030 0.00034 2.03098 R23 2.05277 -0.00008 0.00000 0.00035 0.00073 2.05350 R24 2.04894 0.00016 0.00000 0.00092 0.00029 2.04923 A1 2.08948 -0.00010 0.00000 -0.00036 -0.00015 2.08933 A2 2.01247 0.00002 0.00000 -0.00067 -0.00050 2.01197 A3 2.18101 0.00007 0.00000 0.00119 0.00078 2.18179 A4 2.12675 0.00002 0.00000 0.00015 -0.00046 2.12629 A5 2.12611 -0.00005 0.00000 -0.00019 0.00077 2.12688 A6 1.16133 -0.00004 0.00000 -0.07298 -0.07364 1.08769 A7 1.37746 -0.00004 0.00000 -0.07720 -0.07796 1.29950 A8 1.07289 -0.00005 0.00000 -0.08701 -0.08686 0.98604 A9 2.03030 0.00003 0.00000 0.00004 -0.00030 2.03000 A10 1.92959 0.00000 0.00000 -0.01423 -0.01442 1.91517 A11 1.82542 0.00004 0.00000 0.01023 0.01067 1.83609 A12 1.41646 0.00003 0.00000 0.09469 0.09513 1.51159 A13 1.82047 -0.00001 0.00000 0.07361 0.07220 1.89267 A14 0.41699 -0.00002 0.00000 -0.01250 -0.01255 0.40444 A15 1.91048 -0.00001 0.00000 -0.00145 -0.00073 1.90975 A16 1.92359 0.00004 0.00000 -0.00094 -0.00156 1.92204 A17 1.94452 0.00003 0.00000 0.00373 0.00351 1.94803 A18 2.42498 0.00002 0.00000 0.01036 0.01006 2.43504 A19 1.61439 0.00004 0.00000 0.01738 0.01823 1.63261 A20 1.87836 -0.00002 0.00000 -0.00079 -0.00084 1.87752 A21 1.54494 0.00006 0.00000 0.01163 0.01166 1.55660 A22 1.70112 -0.00005 0.00000 -0.01908 -0.01974 1.68139 A23 1.71084 -0.00010 0.00000 -0.01789 -0.01773 1.69311 A24 2.39445 -0.00001 0.00000 0.00451 0.00429 2.39874 A25 0.83190 0.00001 0.00000 0.00071 0.00060 0.83250 A26 2.08948 -0.00010 0.00000 -0.00036 -0.00015 2.08933 A27 2.01247 0.00002 0.00000 -0.00067 -0.00050 2.01197 A28 2.18101 0.00007 0.00000 0.00119 0.00078 2.18179 A29 1.16134 -0.00004 0.00000 -0.07299 -0.07365 1.08769 A30 0.41699 -0.00002 0.00000 -0.01250 -0.01255 0.40444 A31 1.37747 -0.00004 0.00000 -0.07720 -0.07796 1.29951 A32 1.92959 0.00000 0.00000 -0.01424 -0.01442 1.91517 A33 1.41645 0.00003 0.00000 0.09470 0.09514 1.51158 A34 1.07290 -0.00005 0.00000 -0.08702 -0.08686 0.98604 A35 1.82543 0.00004 0.00000 0.01022 0.01067 1.83610 A36 1.82046 -0.00001 0.00000 0.07362 0.07221 1.89266 A37 2.12675 0.00002 0.00000 0.00015 -0.00046 2.12629 A38 2.12612 -0.00005 0.00000 -0.00019 0.00077 2.12688 A39 2.03030 0.00003 0.00000 0.00004 -0.00030 2.03000 A40 1.94452 0.00003 0.00000 0.00373 0.00351 1.94803 A41 0.83190 0.00001 0.00000 0.00071 0.00060 0.83250 A42 2.42498 0.00002 0.00000 0.01036 0.01006 2.43504 A43 1.54494 0.00006 0.00000 0.01163 0.01166 1.55660 A44 1.71084 -0.00010 0.00000 -0.01789 -0.01773 1.69311 A45 1.61439 0.00004 0.00000 0.01738 0.01823 1.63261 A46 1.70112 -0.00005 0.00000 -0.01908 -0.01974 1.68139 A47 2.39445 -0.00001 0.00000 0.00452 0.00429 2.39874 A48 1.91048 -0.00001 0.00000 -0.00145 -0.00073 1.90975 A49 1.92359 0.00004 0.00000 -0.00094 -0.00156 1.92204 A50 1.87836 -0.00002 0.00000 -0.00079 -0.00084 1.87752 D1 -0.00315 0.00003 0.00000 0.00090 0.00115 -0.00199 D2 3.13193 0.00003 0.00000 0.00138 0.00211 3.13404 D3 1.84792 0.00001 0.00000 -0.05208 -0.05163 1.79629 D4 1.87193 0.00000 0.00000 -0.06138 -0.06097 1.81095 D5 1.56743 0.00004 0.00000 -0.03999 -0.03944 1.52799 D6 -3.12078 0.00004 0.00000 -0.00721 -0.00679 -3.12757 D7 0.01430 0.00004 0.00000 -0.00674 -0.00584 0.00846 D8 -1.26971 0.00002 0.00000 -0.06019 -0.05958 -1.32929 D9 -1.24571 0.00001 0.00000 -0.06950 -0.06892 -1.31462 D10 -1.55020 0.00005 0.00000 -0.04811 -0.04739 -1.59759 D11 0.89435 0.00009 0.00000 0.07038 0.07100 0.96535 D12 2.95702 0.00008 0.00000 0.06797 0.06860 3.02562 D13 -1.20289 0.00004 0.00000 0.07051 0.07146 -1.13143 D14 -1.04891 -0.00002 0.00000 0.04363 0.04299 -1.00593 D15 -0.83043 0.00013 0.00000 0.08452 0.08546 -0.74497 D16 -2.27025 0.00008 0.00000 0.07818 0.07863 -2.19162 D17 -0.20759 0.00007 0.00000 0.07577 0.07624 -0.13136 D18 1.91568 0.00003 0.00000 0.07830 0.07909 1.99478 D19 2.06966 -0.00003 0.00000 0.05143 0.05062 2.12028 D20 2.28815 0.00012 0.00000 0.09232 0.09309 2.38124 D21 1.01502 0.00003 0.00000 0.06126 0.06029 1.07531 D22 -1.24911 0.00011 0.00000 0.04018 0.04219 -1.20692 D23 1.84793 0.00001 0.00000 -0.05209 -0.05164 1.79629 D24 1.87194 0.00000 0.00000 -0.06139 -0.06098 1.81096 D25 1.56744 0.00004 0.00000 -0.04000 -0.03945 1.52799 D26 -0.00315 0.00003 0.00000 0.00090 0.00115 -0.00199 D27 3.13193 0.00003 0.00000 0.00138 0.00211 3.13404 D28 -1.26970 0.00002 0.00000 -0.06020 -0.05959 -1.32929 D29 -1.24569 0.00001 0.00000 -0.06951 -0.06893 -1.31462 D30 -1.55019 0.00005 0.00000 -0.04812 -0.04740 -1.59758 D31 -3.12078 0.00004 0.00000 -0.00721 -0.00679 -3.12757 D32 0.01430 0.00004 0.00000 -0.00674 -0.00584 0.00846 D33 -1.20291 0.00004 0.00000 0.07052 0.07147 -1.13144 D34 -1.04893 -0.00002 0.00000 0.04364 0.04300 -1.00593 D35 -0.83045 0.00013 0.00000 0.08454 0.08547 -0.74498 D36 0.89434 0.00009 0.00000 0.07040 0.07101 0.96534 D37 2.95700 0.00008 0.00000 0.06799 0.06862 3.02561 D38 1.91566 0.00003 0.00000 0.07832 0.07911 1.99477 D39 2.06964 -0.00003 0.00000 0.05144 0.05064 2.12028 D40 2.28813 0.00012 0.00000 0.09233 0.09311 2.38123 D41 -2.27028 0.00008 0.00000 0.07820 0.07864 -2.19163 D42 -0.20761 0.00007 0.00000 0.07578 0.07625 -0.13136 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.250927 0.001800 NO RMS Displacement 0.060107 0.001200 NO Predicted change in Energy=-2.517630D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526389 0.060942 -0.278875 2 1 0 1.693258 0.038054 -1.342595 3 6 0 1.998886 1.060858 0.433947 4 1 0 2.553210 1.863180 -0.014228 5 1 0 1.846874 1.121996 1.496132 6 6 0 0.725823 -1.091393 0.272008 7 1 0 1.198459 -2.027924 -0.011482 8 1 0 0.707403 -1.048729 1.355417 9 6 0 -1.526184 0.066803 0.279159 10 1 0 -1.693144 0.044663 1.342881 11 6 0 -1.994851 1.068445 -0.433768 12 1 0 -2.546105 1.872927 0.014322 13 1 0 -1.842601 1.128892 -1.495959 14 6 0 -0.730027 -1.088641 -0.271601 15 1 0 -1.206237 -2.023329 0.011988 16 1 0 -0.711444 -1.046162 -1.355015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076972 0.000000 3 C 1.315751 2.072592 0.000000 4 H 2.091043 2.415608 1.073246 0.000000 5 H 2.092653 3.042516 1.074748 1.824679 0.000000 6 C 1.507400 2.195113 2.505813 3.485797 2.766646 7 H 2.131291 2.506981 3.221749 4.120200 3.551808 8 H 2.138462 3.071201 2.639582 3.709737 2.455655 9 C 3.103167 3.604958 3.665819 4.467046 3.737911 10 H 3.604962 4.321984 3.935721 4.814590 3.703493 11 C 3.665814 3.935711 4.086922 4.635998 4.299562 12 H 4.467042 4.814580 4.635999 5.099404 4.696586 13 H 3.737902 3.703478 4.299557 4.696579 4.750251 14 C 2.532392 2.879024 3.544730 4.422571 3.827821 15 H 3.449063 3.806740 4.468006 5.407318 4.627877 16 H 2.718760 2.637853 3.871151 4.573832 4.401697 6 7 8 9 10 6 C 0.000000 7 H 1.086665 0.000000 8 H 1.084406 1.751677 0.000000 9 C 2.532392 3.449063 2.718760 0.000000 10 H 2.879027 3.806742 2.637857 1.076972 0.000000 11 C 3.544727 4.468004 3.871148 1.315751 2.072592 12 H 4.422568 5.407316 4.573831 2.091043 2.415608 13 H 3.827816 4.627873 4.401693 2.092653 3.042516 14 C 1.554032 2.160780 2.171402 1.507400 2.195114 15 H 2.160781 2.404815 2.533114 2.131291 2.506979 16 H 2.171402 2.533114 3.059342 2.138462 3.071201 11 12 13 14 15 11 C 0.000000 12 H 1.073246 0.000000 13 H 1.074748 1.824679 0.000000 14 C 2.505813 3.485796 2.766646 0.000000 15 H 3.221751 4.120202 3.551811 1.086665 0.000000 16 H 2.639582 3.709736 2.455655 1.084406 1.751677 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 1.487550 0.055489 -0.441138 2 1 0 1.539389 0.032977 -1.516626 3 6 0 2.031893 1.056267 0.217143 4 1 0 2.533420 1.859672 -0.287704 5 1 0 1.994587 1.117059 1.289521 6 6 0 0.752882 -1.098403 0.192148 7 1 0 1.194152 -2.034014 -0.140649 8 1 0 0.850709 -1.055832 1.271293 9 6 0 -1.487552 0.055489 0.441138 10 1 0 -1.539397 0.032972 1.516626 11 6 0 -2.031889 1.056271 -0.217142 12 1 0 -2.533416 1.859675 0.287705 13 1 0 -1.994577 1.117067 -1.289520 14 6 0 -0.752884 -1.098403 -0.192149 15 1 0 -1.194155 -2.034014 0.140647 16 1 0 -0.850711 -1.055830 -1.271294 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3753791 2.3615464 1.8597379 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7834451950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691395968 A.U. after 12 cycles Convg = 0.2780D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-05 9.74D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-10 4.00D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-15 1.52D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000212300 0.000456739 0.000333651 2 1 -0.000059380 0.000109155 0.000018355 3 6 0.000141018 -0.000448322 -0.000074836 4 1 0.000108675 0.000048967 0.000012199 5 1 0.000076345 -0.000101719 -0.000231107 6 6 0.000075451 -0.000178237 -0.000259078 7 1 0.000019019 0.000159410 0.000048191 8 1 -0.000144494 -0.000046809 0.000218816 9 6 -0.000210516 0.000457542 -0.000333759 10 1 0.000059805 0.000108941 -0.000018372 11 6 -0.000142754 -0.000447773 0.000074845 12 1 -0.000108483 0.000049375 -0.000012208 13 1 -0.000076745 -0.000101421 0.000231224 14 6 -0.000076147 -0.000177942 0.000259109 15 1 -0.000018407 0.000159484 -0.000048216 16 1 0.000144313 -0.000047390 -0.000218813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457542 RMS 0.000193100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000556443 RMS 0.000100630 Search for a local minimum. Step number 25 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. Second derivative matrix not updated -- analytic derivatives used. DE= -2.53D-04 DEPred=-2.52D-04 R= 1.01D+00 SS= 1.41D+00 RLast= 8.85D-01 DXNew= 4.3448D+00 2.6538D+00 Trust test= 1.01D+00 RLast= 8.85D-01 DXMaxT set to 2.65D+00 ITU= 1 1 1 1 -1 1 1 1 1 0 0 1 0 0 0 1 0 0 -1 0 ITU= 0 0 0 0 0 Eigenvalues --- 0.00009 0.00075 0.00171 0.00639 0.00882 Eigenvalues --- 0.01428 0.01602 0.01837 0.02006 0.02170 Eigenvalues --- 0.02957 0.03945 0.04443 0.05081 0.05614 Eigenvalues --- 0.05888 0.07794 0.08061 0.09030 0.09963 Eigenvalues --- 0.10768 0.10981 0.11712 0.11750 0.13003 Eigenvalues --- 0.14723 0.14737 0.15692 0.23906 0.27046 Eigenvalues --- 0.27583 0.29507 0.30309 0.30618 0.33109 Eigenvalues --- 0.34437 0.34930 0.37096 0.38699 0.38794 Eigenvalues --- 0.65347 0.67148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-8.76247041D-06. Matrix for removal 1 Erem= -231.690543083334 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-2.17822295D-04 EMin= 8.74876977D-05 Iteration 1 RMS(Cart)= 0.04992097 RMS(Int)= 0.02440658 Iteration 2 RMS(Cart)= 0.01664117 RMS(Int)= 0.00060622 Iteration 3 RMS(Cart)= 0.00013712 RMS(Int)= 0.00059125 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00059125 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03518 -0.00003 0.00000 -0.00008 -0.00008 2.03511 R2 2.48641 -0.00056 0.00000 -0.00073 0.00023 2.48664 R3 2.84857 0.00010 0.00000 0.00060 0.00042 2.84899 R4 2.02814 0.00003 0.00000 0.00004 -0.00007 2.02807 R5 2.03098 -0.00023 0.00000 -0.00049 0.00017 2.03115 R6 7.72316 0.00008 0.00000 0.26158 0.26160 7.98476 R7 8.76077 0.00012 0.00000 0.24001 0.24033 9.00110 R8 8.12499 0.00001 0.00000 0.39870 0.39783 8.52282 R9 8.76077 0.00012 0.00000 0.24001 0.24033 9.00110 R10 8.12500 0.00001 0.00000 0.39869 0.39783 8.52282 R11 2.05350 -0.00013 0.00000 0.00012 0.00049 2.05399 R12 2.04923 0.00016 0.00000 0.00085 0.00028 2.04951 R13 2.93670 0.00006 0.00000 -0.00320 -0.00299 2.93370 R14 4.08328 -0.00001 0.00000 -0.00393 -0.00423 4.07905 R15 4.10335 0.00005 0.00000 -0.00183 -0.00116 4.10219 R16 4.08328 -0.00001 0.00000 -0.00393 -0.00423 4.07905 R17 4.10335 0.00005 0.00000 -0.00183 -0.00116 4.10219 R18 2.03518 -0.00003 0.00000 -0.00008 -0.00008 2.03511 R19 2.48641 -0.00056 0.00000 -0.00073 0.00023 2.48664 R20 2.84857 0.00010 0.00000 0.00060 0.00042 2.84899 R21 2.02814 0.00003 0.00000 0.00004 -0.00007 2.02807 R22 2.03098 -0.00023 0.00000 -0.00049 0.00017 2.03115 R23 2.05350 -0.00013 0.00000 0.00012 0.00049 2.05399 R24 2.04923 0.00016 0.00000 0.00085 0.00028 2.04951 A1 2.08933 -0.00010 0.00000 -0.00017 -0.00009 2.08924 A2 2.01197 0.00003 0.00000 -0.00004 0.00003 2.01199 A3 2.18179 0.00006 0.00000 0.00030 0.00013 2.18193 A4 2.12629 0.00003 0.00000 0.00037 -0.00034 2.12595 A5 2.12688 -0.00007 0.00000 -0.00053 0.00057 2.12745 A6 1.08769 -0.00004 0.00000 -0.07085 -0.07140 1.01629 A7 1.29950 -0.00004 0.00000 -0.07522 -0.07588 1.22362 A8 0.98604 -0.00006 0.00000 -0.08310 -0.08280 0.90324 A9 2.03000 0.00004 0.00000 0.00017 -0.00023 2.02977 A10 1.91517 -0.00001 0.00000 -0.01273 -0.01271 1.90246 A11 1.83609 0.00006 0.00000 0.01269 0.01295 1.84905 A12 1.51159 0.00003 0.00000 0.08897 0.08934 1.60093 A13 1.89267 -0.00002 0.00000 0.06479 0.06328 1.95595 A14 0.40444 -0.00002 0.00000 -0.01210 -0.01207 0.39237 A15 1.90975 -0.00002 0.00000 -0.00124 -0.00061 1.90915 A16 1.92204 0.00005 0.00000 -0.00091 -0.00147 1.92056 A17 1.94803 0.00005 0.00000 0.00334 0.00321 1.95124 A18 2.43504 0.00002 0.00000 0.00898 0.00863 2.44366 A19 1.63261 0.00006 0.00000 0.01825 0.01914 1.65175 A20 1.87752 -0.00001 0.00000 -0.00076 -0.00080 1.87672 A21 1.55660 0.00007 0.00000 0.01343 0.01346 1.57006 A22 1.68139 -0.00005 0.00000 -0.01925 -0.01985 1.66154 A23 1.69311 -0.00011 0.00000 -0.01854 -0.01837 1.67474 A24 2.39874 -0.00003 0.00000 0.00315 0.00280 2.40154 A25 0.83250 0.00000 0.00000 0.00058 0.00048 0.83299 A26 2.08933 -0.00010 0.00000 -0.00017 -0.00009 2.08924 A27 2.01197 0.00003 0.00000 -0.00004 0.00003 2.01199 A28 2.18179 0.00006 0.00000 0.00030 0.00013 2.18193 A29 1.08769 -0.00004 0.00000 -0.07085 -0.07141 1.01629 A30 0.40444 -0.00002 0.00000 -0.01210 -0.01207 0.39237 A31 1.29951 -0.00004 0.00000 -0.07523 -0.07589 1.22362 A32 1.91517 -0.00001 0.00000 -0.01273 -0.01271 1.90246 A33 1.51158 0.00003 0.00000 0.08898 0.08934 1.60093 A34 0.98604 -0.00006 0.00000 -0.08310 -0.08280 0.90324 A35 1.83610 0.00006 0.00000 0.01269 0.01295 1.84905 A36 1.89266 -0.00002 0.00000 0.06479 0.06328 1.95595 A37 2.12629 0.00003 0.00000 0.00037 -0.00034 2.12595 A38 2.12688 -0.00007 0.00000 -0.00053 0.00057 2.12745 A39 2.03000 0.00004 0.00000 0.00017 -0.00023 2.02977 A40 1.94803 0.00005 0.00000 0.00334 0.00321 1.95124 A41 0.83250 0.00000 0.00000 0.00058 0.00048 0.83299 A42 2.43504 0.00002 0.00000 0.00898 0.00863 2.44366 A43 1.55660 0.00007 0.00000 0.01343 0.01346 1.57006 A44 1.69311 -0.00011 0.00000 -0.01854 -0.01837 1.67474 A45 1.63261 0.00006 0.00000 0.01825 0.01914 1.65175 A46 1.68139 -0.00005 0.00000 -0.01925 -0.01985 1.66154 A47 2.39874 -0.00003 0.00000 0.00315 0.00280 2.40154 A48 1.90975 -0.00002 0.00000 -0.00124 -0.00061 1.90915 A49 1.92204 0.00005 0.00000 -0.00091 -0.00147 1.92056 A50 1.87752 -0.00001 0.00000 -0.00076 -0.00080 1.87672 D1 -0.00199 0.00003 0.00000 0.00025 0.00055 -0.00144 D2 3.13404 0.00004 0.00000 0.00088 0.00166 3.13570 D3 1.79629 0.00002 0.00000 -0.04842 -0.04811 1.74818 D4 1.81095 0.00000 0.00000 -0.05780 -0.05750 1.75345 D5 1.52799 0.00006 0.00000 -0.03657 -0.03606 1.49192 D6 -3.12757 0.00004 0.00000 -0.00747 -0.00703 -3.13461 D7 0.00846 0.00005 0.00000 -0.00685 -0.00592 0.00254 D8 -1.32929 0.00003 0.00000 -0.05615 -0.05570 -1.38498 D9 -1.31462 0.00001 0.00000 -0.06553 -0.06509 -1.37971 D10 -1.59759 0.00007 0.00000 -0.04429 -0.04365 -1.64124 D11 0.96535 0.00009 0.00000 0.06891 0.06948 1.03483 D12 3.02562 0.00009 0.00000 0.06669 0.06726 3.09288 D13 -1.13143 0.00005 0.00000 0.06867 0.06958 -1.06185 D14 -1.00593 -0.00002 0.00000 0.03896 0.03838 -0.96755 D15 -0.74497 0.00013 0.00000 0.08292 0.08374 -0.66123 D16 -2.19162 0.00008 0.00000 0.07632 0.07676 -2.11486 D17 -0.13136 0.00008 0.00000 0.07411 0.07454 -0.05681 D18 1.99478 0.00004 0.00000 0.07608 0.07686 2.07164 D19 2.12028 -0.00003 0.00000 0.04638 0.04566 2.16595 D20 2.38124 0.00012 0.00000 0.09034 0.09102 2.47226 D21 1.07531 0.00006 0.00000 0.05737 0.05635 1.13166 D22 -1.20692 0.00011 0.00000 0.04276 0.04457 -1.16235 D23 1.79629 0.00002 0.00000 -0.04843 -0.04811 1.74818 D24 1.81096 0.00000 0.00000 -0.05780 -0.05751 1.75345 D25 1.52799 0.00006 0.00000 -0.03657 -0.03607 1.49193 D26 -0.00199 0.00003 0.00000 0.00025 0.00055 -0.00144 D27 3.13404 0.00004 0.00000 0.00088 0.00166 3.13570 D28 -1.32929 0.00003 0.00000 -0.05615 -0.05570 -1.38498 D29 -1.31462 0.00001 0.00000 -0.06553 -0.06509 -1.37971 D30 -1.59758 0.00007 0.00000 -0.04429 -0.04365 -1.64124 D31 -3.12757 0.00004 0.00000 -0.00747 -0.00703 -3.13461 D32 0.00846 0.00005 0.00000 -0.00685 -0.00592 0.00254 D33 -1.13144 0.00005 0.00000 0.06867 0.06958 -1.06185 D34 -1.00593 -0.00002 0.00000 0.03896 0.03838 -0.96755 D35 -0.74498 0.00013 0.00000 0.08292 0.08374 -0.66123 D36 0.96534 0.00009 0.00000 0.06891 0.06948 1.03482 D37 3.02561 0.00009 0.00000 0.06670 0.06726 3.09288 D38 1.99477 0.00004 0.00000 0.07609 0.07687 2.07164 D39 2.12028 -0.00003 0.00000 0.04638 0.04567 2.16594 D40 2.38123 0.00012 0.00000 0.09034 0.09103 2.47226 D41 -2.19163 0.00008 0.00000 0.07633 0.07677 -2.11487 D42 -0.13136 0.00008 0.00000 0.07412 0.07455 -0.05681 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.239661 0.001800 NO RMS Displacement 0.058481 0.001200 NO Predicted change in Energy=-1.853708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518776 0.088616 -0.263339 2 1 0 1.622897 0.125644 -1.334586 3 6 0 2.060014 1.031967 0.477389 4 1 0 2.609318 1.845901 0.044318 5 1 0 1.973351 1.032609 1.548727 6 6 0 0.727027 -1.079847 0.266520 7 1 0 1.203483 -2.007339 -0.040319 8 1 0 0.717065 -1.060912 1.350862 9 6 0 -1.518464 0.094448 0.263620 10 1 0 -1.622444 0.131986 1.334864 11 6 0 -2.056090 1.039784 -0.477207 12 1 0 -2.602279 1.855857 -0.044222 13 1 0 -1.969424 1.039982 -1.548545 14 6 0 -0.731186 -1.077089 -0.266115 15 1 0 -1.211184 -2.002720 0.040821 16 1 0 -0.721152 -1.058305 -1.350459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076932 0.000000 3 C 1.315875 2.072618 0.000000 4 H 2.090929 2.415303 1.073207 0.000000 5 H 2.093165 3.042843 1.074838 1.824594 0.000000 6 C 1.507622 2.195299 2.506208 3.486029 2.767643 7 H 2.131238 2.529952 3.199851 4.102559 3.515543 8 H 2.137709 3.072472 2.635642 3.706378 2.449537 9 C 3.082620 3.524683 3.705421 4.489350 3.837241 10 H 3.524684 4.202171 3.886608 4.744557 3.713031 11 C 3.705419 3.886605 4.225355 4.763176 4.510084 12 H 4.489349 4.744554 4.763177 5.212359 4.914429 13 H 3.837238 3.713026 4.510082 4.914427 5.013843 14 C 2.534010 2.851299 3.576550 4.449630 3.880592 15 H 3.452374 3.801802 4.483375 5.422927 4.650620 16 H 2.741266 2.626129 3.930032 4.633773 4.476332 6 7 8 9 10 6 C 0.000000 7 H 1.086923 0.000000 8 H 1.084553 1.751489 0.000000 9 C 2.534010 3.452374 2.741266 0.000000 10 H 2.851300 3.801803 2.626130 1.076932 0.000000 11 C 3.576550 4.483375 3.930031 1.315875 2.072618 12 H 4.449629 5.422926 4.633772 2.090929 2.415303 13 H 3.880591 4.650618 4.476331 2.093166 3.042844 14 C 1.552448 2.158540 2.170785 1.507622 2.195299 15 H 2.158540 2.416035 2.514230 2.131238 2.529951 16 H 2.170785 2.514230 3.060329 2.137709 3.072472 11 12 13 14 15 11 C 0.000000 12 H 1.073207 0.000000 13 H 1.074838 1.824594 0.000000 14 C 2.506208 3.486029 2.767643 0.000000 15 H 3.199852 4.102560 3.515544 1.086923 0.000000 16 H 2.635642 3.706378 2.449537 1.084553 1.751489 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 1.471672 0.080881 -0.458060 2 1 0 1.436018 0.118165 -1.533756 3 6 0 2.102556 1.025225 0.206564 4 1 0 2.589567 1.840231 -0.293796 5 1 0 2.155460 1.025644 1.280099 6 6 0 0.757472 -1.089122 0.169585 7 1 0 1.191897 -2.015685 -0.196690 8 1 0 0.888081 -1.070262 1.246080 9 6 0 -1.471672 0.080880 0.458060 10 1 0 -1.436021 0.118163 1.533756 11 6 0 -2.102555 1.025226 -0.206564 12 1 0 -2.589566 1.840231 0.293796 13 1 0 -2.155457 1.025647 -1.280099 14 6 0 -0.757473 -1.089122 -0.169585 15 1 0 -1.191897 -2.015685 0.196689 16 1 0 -0.888082 -1.070262 -1.246080 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5238361 2.2814658 1.8266345 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3058120371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691577357 A.U. after 12 cycles Convg = 0.2670D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-01 1.21D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-03 1.81D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-05 9.04D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 7.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-10 3.89D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-15 1.54D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000268505 0.000411942 0.000324679 2 1 -0.000039712 0.000094377 0.000024421 3 6 0.000001581 -0.000434340 -0.000121321 4 1 0.000099089 0.000057793 0.000008352 5 1 0.000007403 -0.000092237 -0.000255507 6 6 0.000082654 -0.000149158 -0.000221081 7 1 0.000013825 0.000156861 0.000052252 8 1 -0.000130256 -0.000045812 0.000198521 9 6 -0.000266918 0.000412942 -0.000324754 10 1 0.000040075 0.000094227 -0.000024434 11 6 -0.000003246 -0.000434324 0.000121360 12 1 -0.000098866 0.000058169 -0.000008360 13 1 -0.000007755 -0.000092188 0.000255557 14 6 -0.000083234 -0.000148828 0.000221104 15 1 -0.000013224 0.000156911 -0.000052272 16 1 0.000130080 -0.000046333 -0.000198517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434340 RMS 0.000184020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000545205 RMS 0.000097365 Search for a local minimum. Step number 26 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. Second derivative matrix not updated -- analytic derivatives used. DE= -1.81D-04 DEPred=-1.85D-04 R= 9.79D-01 SS= 1.41D+00 RLast= 8.38D-01 DXNew= 4.4631D+00 2.5138D+00 Trust test= 9.79D-01 RLast= 8.38D-01 DXMaxT set to 2.65D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 0 0 1 0 0 0 1 0 0 -1 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00014 0.00073 0.00168 0.00621 0.00904 Eigenvalues --- 0.01427 0.01583 0.01842 0.02022 0.02177 Eigenvalues --- 0.03009 0.03945 0.04427 0.04931 0.05660 Eigenvalues --- 0.05678 0.07762 0.08068 0.08800 0.09955 Eigenvalues --- 0.10644 0.10814 0.11312 0.11588 0.12416 Eigenvalues --- 0.14691 0.14760 0.15665 0.23856 0.27080 Eigenvalues --- 0.27508 0.29347 0.30443 0.30670 0.33233 Eigenvalues --- 0.34476 0.34591 0.36899 0.38709 0.38803 Eigenvalues --- 0.64085 0.67813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.11500954D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.19512 -6.13689 3.28655 -0.05150 -0.29328 Iteration 1 RMS(Cart)= 0.03458774 RMS(Int)= 0.00442392 Iteration 2 RMS(Cart)= 0.00302163 RMS(Int)= 0.00186482 Iteration 3 RMS(Cart)= 0.00000790 RMS(Int)= 0.00186480 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00186480 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03511 -0.00002 -0.00027 0.00005 -0.00022 2.03489 R2 2.48664 -0.00055 -0.00017 -0.00018 -0.00285 2.48379 R3 2.84899 0.00009 0.00127 -0.00001 0.00194 2.85093 R4 2.02807 0.00004 0.00027 -0.00006 0.00043 2.02850 R5 2.03115 -0.00022 -0.00027 -0.00029 -0.00280 2.02835 R6 7.98476 0.00005 0.17557 0.00135 0.17643 8.16120 R7 9.00110 0.00010 0.17540 0.00210 0.17657 9.17767 R8 8.52282 -0.00004 0.23751 0.00010 0.24014 8.76296 R9 9.00110 0.00010 0.17540 0.00210 0.17657 9.17767 R10 8.52282 -0.00004 0.23751 0.00010 0.24014 8.76296 R11 2.05399 -0.00014 -0.00021 -0.00005 -0.00165 2.05234 R12 2.04951 0.00014 0.00052 0.00003 0.00212 2.05163 R13 2.93370 0.00008 -0.00140 0.00005 -0.00154 2.93216 R14 4.07905 -0.00001 -0.00178 0.00068 0.00000 4.07905 R15 4.10219 0.00005 -0.00106 0.00003 -0.00293 4.09926 R16 4.07905 -0.00001 -0.00178 0.00068 0.00000 4.07905 R17 4.10219 0.00005 -0.00106 0.00003 -0.00293 4.09926 R18 2.03511 -0.00002 -0.00027 0.00005 -0.00022 2.03489 R19 2.48664 -0.00055 -0.00017 -0.00018 -0.00285 2.48379 R20 2.84899 0.00009 0.00127 -0.00001 0.00194 2.85093 R21 2.02807 0.00004 0.00027 -0.00006 0.00043 2.02850 R22 2.03115 -0.00022 -0.00027 -0.00029 -0.00280 2.02835 R23 2.05399 -0.00014 -0.00021 -0.00005 -0.00165 2.05234 R24 2.04951 0.00014 0.00052 0.00003 0.00212 2.05163 A1 2.08924 -0.00009 -0.00008 -0.00025 -0.00063 2.08861 A2 2.01199 0.00003 0.00102 -0.00037 0.00038 2.01237 A3 2.18193 0.00006 -0.00093 0.00061 0.00028 2.18221 A4 2.12595 0.00003 -0.00001 0.00026 0.00282 2.12877 A5 2.12745 -0.00007 -0.00020 -0.00032 -0.00416 2.12329 A6 1.01629 -0.00003 -0.04703 0.00028 -0.04502 0.97127 A7 1.22362 -0.00003 -0.05166 0.00016 -0.04917 1.17445 A8 0.90324 -0.00005 -0.05048 0.00080 -0.05109 0.85215 A9 2.02977 0.00004 0.00021 0.00006 0.00134 2.03111 A10 1.90246 0.00000 -0.00053 0.00094 0.00060 1.90307 A11 1.84905 0.00006 0.01680 0.00006 0.01575 1.86480 A12 1.60093 0.00002 0.04933 -0.00092 0.04684 1.64776 A13 1.95595 -0.00003 0.02371 -0.00061 0.02815 1.98410 A14 0.39237 -0.00002 -0.00887 -0.00011 -0.00839 0.38398 A15 1.90915 -0.00002 -0.00099 0.00004 -0.00317 1.90598 A16 1.92056 0.00004 -0.00054 0.00029 0.00117 1.92173 A17 1.95124 0.00005 0.00254 -0.00068 0.00273 1.95396 A18 2.44366 0.00002 0.00306 -0.00114 0.00377 2.44743 A19 1.65175 0.00006 0.01435 -0.00183 0.01018 1.66194 A20 1.87672 -0.00001 -0.00069 -0.00007 -0.00040 1.87631 A21 1.57006 0.00006 0.01141 -0.00053 0.01073 1.58078 A22 1.66154 -0.00005 -0.01225 0.00175 -0.00891 1.65263 A23 1.67474 -0.00010 -0.01230 0.00141 -0.01159 1.66315 A24 2.40154 -0.00004 -0.00161 -0.00010 -0.00050 2.40104 A25 0.83299 -0.00001 0.00015 -0.00010 0.00029 0.83328 A26 2.08924 -0.00009 -0.00008 -0.00025 -0.00063 2.08861 A27 2.01199 0.00003 0.00102 -0.00037 0.00038 2.01237 A28 2.18193 0.00006 -0.00093 0.00061 0.00028 2.18221 A29 1.01629 -0.00003 -0.04703 0.00028 -0.04502 0.97127 A30 0.39237 -0.00002 -0.00887 -0.00011 -0.00839 0.38398 A31 1.22362 -0.00003 -0.05166 0.00016 -0.04917 1.17445 A32 1.90246 0.00000 -0.00053 0.00094 0.00060 1.90307 A33 1.60093 0.00002 0.04933 -0.00092 0.04684 1.64776 A34 0.90324 -0.00005 -0.05048 0.00080 -0.05109 0.85215 A35 1.84905 0.00006 0.01680 0.00006 0.01575 1.86480 A36 1.95595 -0.00003 0.02371 -0.00061 0.02815 1.98410 A37 2.12595 0.00003 -0.00001 0.00026 0.00282 2.12877 A38 2.12745 -0.00007 -0.00020 -0.00032 -0.00416 2.12329 A39 2.02977 0.00004 0.00021 0.00006 0.00134 2.03111 A40 1.95124 0.00005 0.00254 -0.00068 0.00273 1.95396 A41 0.83299 -0.00001 0.00015 -0.00010 0.00029 0.83328 A42 2.44366 0.00002 0.00306 -0.00114 0.00377 2.44743 A43 1.57006 0.00006 0.01141 -0.00053 0.01073 1.58078 A44 1.67474 -0.00010 -0.01230 0.00141 -0.01159 1.66315 A45 1.65175 0.00006 0.01435 -0.00183 0.01018 1.66194 A46 1.66154 -0.00005 -0.01225 0.00175 -0.00891 1.65263 A47 2.40154 -0.00004 -0.00160 -0.00010 -0.00050 2.40104 A48 1.90915 -0.00002 -0.00099 0.00004 -0.00317 1.90598 A49 1.92056 0.00004 -0.00054 0.00029 0.00117 1.92173 A50 1.87672 -0.00001 -0.00069 -0.00007 -0.00040 1.87631 D1 -0.00144 0.00003 -0.00021 -0.00123 -0.00224 -0.00368 D2 3.13570 0.00004 0.00068 -0.00096 -0.00231 3.13339 D3 1.74818 0.00002 -0.02304 -0.00058 -0.02441 1.72377 D4 1.75345 0.00001 -0.02934 -0.00006 -0.03007 1.72338 D5 1.49192 0.00006 -0.01441 -0.00080 -0.01703 1.47490 D6 -3.13461 0.00005 -0.00650 0.00011 -0.00770 3.14088 D7 0.00254 0.00005 -0.00560 0.00038 -0.00777 -0.00524 D8 -1.38498 0.00004 -0.02933 0.00076 -0.02987 -1.41486 D9 -1.37971 0.00002 -0.03562 0.00128 -0.03553 -1.41525 D10 -1.64124 0.00007 -0.02070 0.00054 -0.02249 -1.66373 D11 1.03483 0.00009 0.04648 0.00268 0.04750 1.08232 D12 3.09288 0.00009 0.04472 0.00279 0.04580 3.13868 D13 -1.06185 0.00005 0.04586 0.00249 0.04558 -1.01627 D14 -0.96755 -0.00001 0.02235 0.00466 0.02902 -0.93853 D15 -0.66123 0.00012 0.05447 0.00148 0.05372 -0.60751 D16 -2.11486 0.00008 0.05251 0.00140 0.05274 -2.06212 D17 -0.05681 0.00008 0.05076 0.00150 0.05104 -0.00577 D18 2.07164 0.00003 0.05190 0.00121 0.05082 2.12247 D19 2.16595 -0.00002 0.02838 0.00338 0.03427 2.20021 D20 2.47226 0.00011 0.06050 0.00019 0.05897 2.53123 D21 1.13166 0.00006 0.03044 -0.00251 0.03267 1.16434 D22 -1.16235 0.00009 0.03010 -0.00321 0.02165 -1.14071 D23 1.74818 0.00002 -0.02304 -0.00058 -0.02441 1.72377 D24 1.75345 0.00001 -0.02934 -0.00006 -0.03007 1.72338 D25 1.49193 0.00006 -0.01441 -0.00081 -0.01703 1.47490 D26 -0.00144 0.00003 -0.00021 -0.00123 -0.00224 -0.00368 D27 3.13570 0.00004 0.00069 -0.00096 -0.00231 3.13339 D28 -1.38498 0.00004 -0.02933 0.00076 -0.02987 -1.41485 D29 -1.37971 0.00002 -0.03562 0.00128 -0.03553 -1.41524 D30 -1.64124 0.00007 -0.02070 0.00054 -0.02249 -1.66373 D31 -3.13461 0.00005 -0.00650 0.00011 -0.00770 3.14088 D32 0.00254 0.00005 -0.00560 0.00038 -0.00777 -0.00524 D33 -1.06185 0.00005 0.04586 0.00249 0.04558 -1.01628 D34 -0.96755 -0.00001 0.02235 0.00466 0.02902 -0.93853 D35 -0.66123 0.00012 0.05447 0.00148 0.05372 -0.60751 D36 1.03482 0.00009 0.04648 0.00268 0.04750 1.08232 D37 3.09288 0.00009 0.04472 0.00279 0.04580 3.13867 D38 2.07164 0.00003 0.05190 0.00120 0.05082 2.12246 D39 2.16594 -0.00002 0.02839 0.00337 0.03427 2.20021 D40 2.47226 0.00011 0.06050 0.00019 0.05897 2.53123 D41 -2.11487 0.00008 0.05251 0.00140 0.05274 -2.06212 D42 -0.05681 0.00008 0.05076 0.00150 0.05104 -0.00577 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.145924 0.001800 NO RMS Displacement 0.036430 0.001200 NO Predicted change in Energy=-5.229653D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517451 0.106243 -0.252540 2 1 0 1.584275 0.179751 -1.324767 3 6 0 2.102764 1.011557 0.499374 4 1 0 2.654702 1.830021 0.077779 5 1 0 2.050345 0.973428 1.570770 6 6 0 0.727141 -1.069983 0.265067 7 1 0 1.208080 -1.990758 -0.051751 8 1 0 0.716580 -1.063862 1.350676 9 6 0 -1.517072 0.112069 0.252820 10 1 0 -1.583615 0.185944 1.325039 11 6 0 -2.098919 1.019535 -0.499190 12 1 0 -2.647724 1.840147 -0.077681 13 1 0 -2.046644 0.981093 -1.570581 14 6 0 -0.731262 -1.067224 -0.264663 15 1 0 -1.215717 -1.986121 0.052252 16 1 0 -0.720678 -1.061257 -1.350273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076819 0.000000 3 C 1.314366 2.070802 0.000000 4 H 2.091377 2.415852 1.073434 0.000000 5 H 2.088167 3.038301 1.073354 1.824286 0.000000 6 C 1.508648 2.196380 2.506003 3.487205 2.762473 7 H 2.129188 2.544249 3.180895 4.087524 3.482583 8 H 2.140290 3.075299 2.636965 3.708253 2.444978 9 C 3.076321 3.480188 3.738059 4.515052 3.899409 10 H 3.480189 4.130016 3.866878 4.714019 3.726416 11 C 3.738057 3.866875 4.318719 4.856613 4.637159 12 H 4.515051 4.714016 4.856613 5.304714 5.053755 13 H 3.899407 3.726412 4.637158 5.053754 5.162699 14 C 2.536511 2.835574 3.596775 4.469458 3.907738 15 H 3.455589 3.798307 4.494253 5.435415 4.661758 16 H 2.752690 2.617931 3.961008 4.668192 4.511208 6 7 8 9 10 6 C 0.000000 7 H 1.086049 0.000000 8 H 1.085677 1.751431 0.000000 9 C 2.536511 3.455589 2.752690 0.000000 10 H 2.835574 3.798308 2.617932 1.076819 0.000000 11 C 3.596774 4.494252 3.961007 1.314366 2.070802 12 H 4.469457 5.435415 4.668191 2.091377 2.415852 13 H 3.907736 4.661757 4.511208 2.088167 3.038301 14 C 1.551632 2.158540 2.169235 1.508648 2.196380 15 H 2.158540 2.426032 2.504045 2.129189 2.544249 16 H 2.169235 2.504045 3.059550 2.140290 3.075298 11 12 13 14 15 11 C 0.000000 12 H 1.073434 0.000000 13 H 1.073355 1.824287 0.000000 14 C 2.506003 3.487204 2.762473 0.000000 15 H 3.180896 4.087524 3.482584 1.086049 0.000000 16 H 2.636965 3.708253 2.444978 1.085677 1.751431 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 1.466541 0.096949 -0.463891 2 1 0 1.381519 0.170641 -1.534816 3 6 0 2.150230 1.003339 0.198366 4 1 0 2.635732 1.822879 -0.296511 5 1 0 2.249328 0.965053 1.266450 6 6 0 0.759242 -1.080814 0.159504 7 1 0 1.192491 -2.000651 -0.222199 8 1 0 0.901700 -1.074770 1.235778 9 6 0 -1.466542 0.096948 0.463892 10 1 0 -1.381521 0.170639 1.534816 11 6 0 -2.150228 1.003340 -0.198366 12 1 0 -2.635731 1.822880 0.296512 13 1 0 -2.249325 0.965056 -1.266450 14 6 0 -0.759243 -1.080814 -0.159505 15 1 0 -1.192491 -2.000652 0.222198 16 1 0 -0.901701 -1.074769 -1.235778 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6470851 2.2260926 1.8021334 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0020010229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691633287 A.U. after 11 cycles Convg = 0.2217D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D+01 2.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-01 1.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-03 1.76D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 8.61D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 7.19D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-10 3.80D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-15 1.51D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000830083 -0.000913746 -0.001049703 2 1 -0.000028184 -0.000180353 -0.000100316 3 6 0.000558719 0.000806447 0.000478254 4 1 -0.000136506 -0.000123674 -0.000011683 5 1 0.000296731 0.000217986 0.000994215 6 6 -0.000332582 0.000662118 0.000807368 7 1 -0.000019672 -0.000584451 -0.000140857 8 1 0.000311529 0.000116026 -0.000507509 9 6 0.000826602 -0.000916774 0.001049841 10 1 0.000027482 -0.000180450 0.000100336 11 6 -0.000555673 0.000808517 -0.000478449 12 1 0.000136044 -0.000124196 0.000011696 13 1 -0.000295888 0.000219017 -0.000994137 14 6 0.000335136 0.000660778 -0.000807492 15 1 0.000017435 -0.000584505 0.000140934 16 1 -0.000311091 0.000117260 0.000507501 ------------------------------------------------------------------- Cartesian Forces: Max 0.001049841 RMS 0.000538106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001369180 RMS 0.000266953 Search for a local minimum. Step number 27 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. Second derivative matrix not updated -- analytic derivatives used. DE= -5.59D-05 DEPred=-5.23D-05 R= 1.07D+00 SS= 1.41D+00 RLast= 5.36D-01 DXNew= 4.4631D+00 1.6068D+00 Trust test= 1.07D+00 RLast= 5.36D-01 DXMaxT set to 2.65D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 0 0 1 0 0 0 1 0 0 ITU= -1 0 0 0 0 0 0 Eigenvalues --- 0.00015 0.00066 0.00170 0.00606 0.00920 Eigenvalues --- 0.01425 0.01563 0.01850 0.02026 0.02209 Eigenvalues --- 0.03052 0.03938 0.04406 0.04765 0.05521 Eigenvalues --- 0.05679 0.07710 0.08094 0.08697 0.09925 Eigenvalues --- 0.10560 0.10696 0.11025 0.11423 0.12045 Eigenvalues --- 0.14685 0.14745 0.15637 0.23701 0.27143 Eigenvalues --- 0.27450 0.29147 0.30635 0.30656 0.33307 Eigenvalues --- 0.34460 0.34533 0.37116 0.38736 0.38826 Eigenvalues --- 0.63874 0.68905 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.45786239D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.33179 1.72981 -0.39759 -0.57063 -0.09338 Iteration 1 RMS(Cart)= 0.07177984 RMS(Int)= 0.05167384 Iteration 2 RMS(Cart)= 0.02696785 RMS(Int)= 0.01284607 Iteration 3 RMS(Cart)= 0.00835554 RMS(Int)= 0.00459486 Iteration 4 RMS(Cart)= 0.00004025 RMS(Int)= 0.00459468 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00459468 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03489 0.00009 0.00009 -0.00001 0.00008 2.03497 R2 2.48379 0.00137 0.00244 -0.00013 0.01006 2.49386 R3 2.85093 -0.00032 -0.00089 -0.00007 -0.00180 2.84913 R4 2.02850 -0.00008 -0.00049 0.00010 -0.00141 2.02709 R5 2.02835 0.00075 0.00235 0.00017 0.00831 2.03666 R6 8.16120 -0.00004 0.36755 0.00188 0.37073 8.53192 R7 9.17767 -0.00014 0.32524 0.00338 0.33115 9.50882 R8 8.76296 0.00038 0.58375 0.00033 0.57693 9.33989 R9 9.17767 -0.00014 0.32525 0.00337 0.33115 9.50882 R10 8.76296 0.00038 0.58372 0.00036 0.57693 9.33989 R11 2.05234 0.00050 0.00214 0.00016 0.00478 2.05712 R12 2.05163 -0.00038 -0.00106 -0.00002 -0.00534 2.04630 R13 2.93216 -0.00025 -0.00436 -0.00043 -0.00286 2.92930 R14 4.07905 0.00002 -0.00798 -0.00032 -0.01059 4.06846 R15 4.09926 -0.00014 0.00015 -0.00018 0.00498 4.10424 R16 4.07905 0.00002 -0.00798 -0.00032 -0.01059 4.06846 R17 4.09926 -0.00014 0.00015 -0.00018 0.00498 4.10424 R18 2.03489 0.00009 0.00009 -0.00001 0.00008 2.03497 R19 2.48379 0.00137 0.00244 -0.00013 0.01006 2.49386 R20 2.85093 -0.00032 -0.00089 -0.00007 -0.00180 2.84913 R21 2.02850 -0.00008 -0.00049 0.00010 -0.00141 2.02709 R22 2.02835 0.00075 0.00235 0.00017 0.00831 2.03666 R23 2.05234 0.00050 0.00214 0.00016 0.00478 2.05712 R24 2.05163 -0.00038 -0.00106 -0.00002 -0.00534 2.04630 A1 2.08861 0.00033 0.00034 0.00039 0.00018 2.08878 A2 2.01237 -0.00003 -0.00061 0.00030 -0.00075 2.01161 A3 2.18221 -0.00030 0.00042 -0.00069 0.00056 2.18277 A4 2.12877 -0.00011 -0.00250 0.00009 -0.00875 2.12002 A5 2.12329 0.00021 0.00396 -0.00009 0.01430 2.13760 A6 0.97127 0.00001 -0.10102 -0.00008 -0.10421 0.86706 A7 1.17445 0.00001 -0.10626 -0.00023 -0.11018 1.06427 A8 0.85215 0.00000 -0.11910 -0.00010 -0.11490 0.73725 A9 2.03111 -0.00010 -0.00145 0.00000 -0.00554 2.02557 A10 1.90307 -0.00001 -0.02468 0.00099 -0.02344 1.87963 A11 1.86480 -0.00012 0.01116 0.00078 0.01229 1.87709 A12 1.64776 0.00002 0.13531 -0.00080 0.13621 1.78398 A13 1.98410 0.00014 0.10316 -0.00078 0.09014 2.07424 A14 0.38398 0.00005 -0.01668 -0.00009 -0.01655 0.36743 A15 1.90598 0.00006 0.00106 0.00011 0.00544 1.91142 A16 1.92173 -0.00012 -0.00364 -0.00003 -0.00791 1.91382 A17 1.95396 -0.00013 0.00414 -0.00008 0.00378 1.95774 A18 2.44743 -0.00001 0.01400 -0.00016 0.01131 2.45874 A19 1.66194 -0.00015 0.02676 -0.00094 0.03281 1.69475 A20 1.87631 0.00002 -0.00112 -0.00012 -0.00157 1.87474 A21 1.58078 -0.00022 0.01544 -0.00101 0.01473 1.59552 A22 1.65263 0.00009 -0.02943 0.00095 -0.03257 1.62006 A23 1.66315 0.00026 -0.02451 0.00108 -0.02213 1.64102 A24 2.40104 0.00013 0.00646 0.00012 0.00360 2.40464 A25 0.83328 0.00004 0.00070 0.00004 -0.00005 0.83323 A26 2.08861 0.00033 0.00034 0.00039 0.00018 2.08879 A27 2.01237 -0.00003 -0.00061 0.00030 -0.00075 2.01161 A28 2.18221 -0.00030 0.00042 -0.00069 0.00056 2.18277 A29 0.97127 0.00001 -0.10103 -0.00007 -0.10421 0.86706 A30 0.38398 0.00005 -0.01668 -0.00009 -0.01655 0.36743 A31 1.17445 0.00001 -0.10627 -0.00021 -0.11018 1.06427 A32 1.90307 -0.00001 -0.02468 0.00100 -0.02344 1.87963 A33 1.64776 0.00002 0.13533 -0.00081 0.13621 1.78398 A34 0.85215 0.00000 -0.11911 -0.00009 -0.11490 0.73725 A35 1.86480 -0.00012 0.01115 0.00079 0.01229 1.87709 A36 1.98410 0.00014 0.10318 -0.00079 0.09014 2.07424 A37 2.12877 -0.00011 -0.00250 0.00009 -0.00875 2.12002 A38 2.12329 0.00021 0.00396 -0.00009 0.01430 2.13760 A39 2.03111 -0.00010 -0.00145 0.00000 -0.00554 2.02557 A40 1.95396 -0.00013 0.00414 -0.00008 0.00378 1.95774 A41 0.83328 0.00004 0.00070 0.00004 -0.00005 0.83323 A42 2.44743 -0.00001 0.01400 -0.00016 0.01131 2.45874 A43 1.58078 -0.00022 0.01544 -0.00101 0.01473 1.59552 A44 1.66315 0.00026 -0.02451 0.00108 -0.02213 1.64102 A45 1.66194 -0.00015 0.02676 -0.00094 0.03281 1.69475 A46 1.65263 0.00009 -0.02943 0.00095 -0.03257 1.62006 A47 2.40104 0.00013 0.00646 0.00012 0.00360 2.40464 A48 1.90598 0.00006 0.00105 0.00011 0.00544 1.91142 A49 1.92173 -0.00012 -0.00364 -0.00003 -0.00791 1.91382 A50 1.87631 0.00002 -0.00112 -0.00012 -0.00157 1.87474 D1 -0.00368 -0.00008 0.00290 0.00004 0.00468 0.00100 D2 3.13339 -0.00012 0.00502 -0.00004 0.01086 -3.13894 D3 1.72377 -0.00006 -0.07371 0.00112 -0.07049 1.65328 D4 1.72338 -0.00005 -0.08691 0.00109 -0.08357 1.63981 D5 1.47490 -0.00016 -0.05668 0.00105 -0.05178 1.42311 D6 3.14088 -0.00012 -0.00739 -0.00006 -0.00494 3.13594 D7 -0.00524 -0.00016 -0.00527 -0.00014 0.00124 -0.00400 D8 -1.41486 -0.00010 -0.08401 0.00102 -0.08011 -1.49497 D9 -1.41525 -0.00009 -0.09720 0.00099 -0.09319 -1.50843 D10 -1.66373 -0.00020 -0.06697 0.00095 -0.06140 -1.72513 D11 1.08232 -0.00021 0.09561 0.00061 0.10052 1.18285 D12 3.13868 -0.00022 0.09271 0.00051 0.09720 -3.04731 D13 -1.01627 -0.00006 0.09737 0.00064 0.10479 -0.91148 D14 -0.93853 0.00010 0.05470 0.00246 0.05297 -0.88555 D15 -0.60751 -0.00025 0.11707 -0.00008 0.12260 -0.48491 D16 -2.06212 -0.00017 0.10550 0.00071 0.10977 -1.95236 D17 -0.00577 -0.00018 0.10260 0.00061 0.10644 0.10067 D18 2.12247 -0.00002 0.10726 0.00073 0.11404 2.23650 D19 2.20021 0.00014 0.06459 0.00256 0.06222 2.26243 D20 2.53123 -0.00022 0.12696 0.00002 0.13184 2.66308 D21 1.16434 0.00009 0.08345 0.00051 0.07284 1.23717 D22 -1.14071 -0.00025 0.06356 -0.00240 0.07396 -1.06675 D23 1.72377 -0.00006 -0.07372 0.00113 -0.07049 1.65328 D24 1.72338 -0.00005 -0.08692 0.00110 -0.08356 1.63981 D25 1.47490 -0.00016 -0.05669 0.00107 -0.05178 1.42312 D26 -0.00368 -0.00008 0.00290 0.00004 0.00468 0.00100 D27 3.13339 -0.00012 0.00502 -0.00004 0.01086 -3.13894 D28 -1.41485 -0.00010 -0.08402 0.00103 -0.08011 -1.49496 D29 -1.41524 -0.00009 -0.09721 0.00100 -0.09319 -1.50843 D30 -1.66373 -0.00020 -0.06699 0.00097 -0.06140 -1.72513 D31 3.14088 -0.00012 -0.00740 -0.00006 -0.00494 3.13594 D32 -0.00524 -0.00016 -0.00527 -0.00014 0.00124 -0.00400 D33 -1.01628 -0.00006 0.09739 0.00062 0.10479 -0.91148 D34 -0.93853 0.00010 0.05472 0.00245 0.05297 -0.88555 D35 -0.60751 -0.00025 0.11708 -0.00010 0.12260 -0.48491 D36 1.08232 -0.00021 0.09563 0.00059 0.10052 1.18284 D37 3.13867 -0.00022 0.09273 0.00049 0.09720 -3.04731 D38 2.12246 -0.00002 0.10728 0.00071 0.11404 2.23650 D39 2.20021 0.00014 0.06461 0.00254 0.06222 2.26243 D40 2.53123 -0.00022 0.12698 0.00000 0.13184 2.66307 D41 -2.06212 -0.00017 0.10552 0.00069 0.10977 -1.95236 D42 -0.00577 -0.00018 0.10262 0.00059 0.10644 0.10067 Item Value Threshold Converged? Maximum Force 0.001369 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.367255 0.001800 NO RMS Displacement 0.086799 0.001200 NO Predicted change in Energy=-5.878227D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504669 0.148122 -0.216821 2 1 0 1.481864 0.316974 -1.280117 3 6 0 2.188684 0.966586 0.560241 4 1 0 2.726138 1.802900 0.157270 5 1 0 2.244175 0.838646 1.628934 6 6 0 0.727955 -1.052658 0.260663 7 1 0 1.210894 -1.962089 -0.092478 8 1 0 0.732646 -1.082561 1.343093 9 6 0 -1.504130 0.153894 0.217097 10 1 0 -1.480682 0.322769 1.280376 11 6 0 -2.185009 0.974887 -0.560053 12 1 0 -2.719263 1.813290 -0.157170 13 1 0 -2.240987 0.847048 -1.628733 14 6 0 -0.732010 -1.049896 -0.260260 15 1 0 -1.218422 -1.957437 0.092976 16 1 0 -0.736815 -1.079893 -1.342688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076861 0.000000 3 C 1.319692 2.075695 0.000000 4 H 2.090507 2.412939 1.072689 0.000000 5 H 2.104877 3.052186 1.077754 1.824245 0.000000 6 C 1.507696 2.195057 2.510144 3.486780 2.783545 7 H 2.134187 2.584191 3.155829 4.066138 3.446019 8 H 2.131650 3.066147 2.632852 3.702171 2.461191 9 C 3.039932 3.344309 3.796721 4.540701 4.063491 10 H 3.344311 3.915716 3.794382 4.598857 3.776530 11 C 3.796719 3.794377 4.514899 5.031851 4.942459 12 H 4.540699 4.598852 5.031852 5.454483 5.364310 13 H 4.063488 3.776524 4.942457 5.364308 5.543388 14 C 2.537689 2.794581 3.642784 4.502395 3.999166 15 H 3.456092 3.788123 4.514047 5.450121 4.708166 16 H 2.792821 2.622535 4.045709 4.748938 4.625758 6 7 8 9 10 6 C 0.000000 7 H 1.088578 0.000000 8 H 1.082854 1.750188 0.000000 9 C 2.537690 3.456093 2.792821 0.000000 10 H 2.794582 3.788124 2.622537 1.076861 0.000000 11 C 3.642783 4.514046 4.045709 1.319692 2.075696 12 H 4.502395 5.450120 4.748939 2.090507 2.412939 13 H 3.999165 4.708165 4.625758 2.104878 3.052188 14 C 1.550118 2.152934 2.171872 1.507696 2.195057 15 H 2.152934 2.436389 2.476866 2.134187 2.584190 16 H 2.171872 2.476866 3.061493 2.131650 3.066147 11 12 13 14 15 11 C 0.000000 12 H 1.072689 0.000000 13 H 1.077755 1.824245 0.000000 14 C 2.510144 3.486780 2.783545 0.000000 15 H 3.155829 4.066139 3.446021 1.088579 0.000000 16 H 2.632851 3.702170 2.461190 1.082854 1.750188 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 1.444900 0.135677 -0.471761 2 1 0 1.239752 0.304542 -1.515327 3 6 0 2.250518 0.955406 0.176784 4 1 0 2.709328 1.792766 -0.312076 5 1 0 2.488716 0.827515 1.220076 6 6 0 0.763839 -1.066611 0.131403 7 1 0 1.180758 -1.975098 -0.299678 8 1 0 0.954162 -1.096562 1.196979 9 6 0 -1.444901 0.135676 0.471762 10 1 0 -1.239756 0.304538 1.515329 11 6 0 -2.250516 0.955407 -0.176784 12 1 0 -2.709327 1.792767 0.312077 13 1 0 -2.488713 0.827519 -1.220077 14 6 0 -0.763839 -1.066610 -0.131404 15 1 0 -1.180759 -1.975099 0.299676 16 1 0 -0.954162 -1.096559 -1.196980 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9205132 2.1226582 1.7505615 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2248575777 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691472238 A.U. after 12 cycles Convg = 0.4061D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D+01 1.92D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-01 1.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-03 1.67D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-05 8.50D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 6.71D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-10 3.35D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 2.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-15 1.39D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.002894869 0.002580444 0.002617872 2 1 0.000132897 0.000441509 0.000222828 3 6 -0.002095339 -0.002864049 -0.001521889 4 1 0.000383253 0.000443182 -0.000101876 5 1 -0.001122871 -0.000468341 -0.002474286 6 6 0.000589372 -0.000809586 -0.001687849 7 1 0.000095350 0.001103281 0.000325938 8 1 -0.000793328 -0.000426629 0.001455151 9 6 -0.002884939 0.002591267 -0.002618433 10 1 -0.000131229 0.000442027 -0.000222924 11 6 0.002084277 -0.002871882 0.001522082 12 1 -0.000381554 0.000444649 0.000101799 13 1 0.001121174 -0.000472386 0.002474779 14 6 -0.000592517 -0.000807272 0.001688010 15 1 -0.000091104 0.001103625 -0.000326096 16 1 0.000791689 -0.000429839 -0.001455106 ------------------------------------------------------------------- Cartesian Forces: Max 0.002894869 RMS 0.001487934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004116272 RMS 0.000743762 Search for a local minimum. Step number 28 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. Second derivative matrix not updated -- analytic derivatives used. DE= 1.61D-04 DEPred=-5.88D-05 R=-2.74D+00 Trust test=-2.74D+00 RLast= 1.20D+00 DXMaxT set to 1.33D+00 ITU= -1 1 1 1 1 1 1 -1 1 1 1 1 0 0 1 0 0 0 1 0 ITU= 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00036 0.00073 0.00176 0.00565 0.00970 Eigenvalues --- 0.01419 0.01535 0.01851 0.01986 0.02290 Eigenvalues --- 0.03137 0.03947 0.04359 0.04361 0.05208 Eigenvalues --- 0.05767 0.07565 0.08072 0.08571 0.09410 Eigenvalues --- 0.10274 0.10277 0.10495 0.10869 0.11361 Eigenvalues --- 0.14568 0.14641 0.15478 0.23986 0.26945 Eigenvalues --- 0.27554 0.29405 0.30800 0.30844 0.32068 Eigenvalues --- 0.34362 0.34411 0.36185 0.38743 0.38825 Eigenvalues --- 0.60502 0.68057 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.09733571D-04. DidBck=F Rises=F RFO-DIIS coefs: -0.19777 -0.04692 3.94508 -2.33602 -0.36436 Iteration 1 RMS(Cart)= 0.03490291 RMS(Int)= 0.00829723 Iteration 2 RMS(Cart)= 0.00341576 RMS(Int)= 0.00708348 Iteration 3 RMS(Cart)= 0.00001973 RMS(Int)= 0.00708347 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00708347 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03497 -0.00015 -0.00002 -0.00001 -0.00004 2.03493 R2 2.49386 -0.00412 -0.00781 0.00009 0.00391 2.49776 R3 2.84913 0.00072 0.00091 -0.00003 -0.00014 2.84899 R4 2.02709 0.00039 0.00091 0.00005 -0.00073 2.02636 R5 2.03666 -0.00171 -0.00589 0.00011 0.00357 2.04023 R6 8.53192 -0.00005 0.14302 0.00237 0.14813 8.68005 R7 9.50882 0.00036 0.12336 0.00449 0.13191 9.64073 R8 9.33989 -0.00118 0.23956 0.00073 0.22898 9.56887 R9 9.50882 0.00036 0.12336 0.00448 0.13191 9.64073 R10 9.33989 -0.00118 0.23954 0.00075 0.22898 9.56887 R11 2.05712 -0.00105 -0.00209 -0.00008 0.00173 2.05885 R12 2.04630 0.00102 0.00460 -0.00020 -0.00172 2.04458 R13 2.92930 0.00071 -0.00399 0.00004 -0.00113 2.92816 R14 4.06846 0.00003 -0.00055 0.00011 -0.00418 4.06428 R15 4.10424 0.00046 -0.00587 -0.00001 0.00165 4.10590 R16 4.06846 0.00003 -0.00055 0.00011 -0.00418 4.06428 R17 4.10424 0.00046 -0.00587 -0.00001 0.00165 4.10590 R18 2.03497 -0.00015 -0.00002 -0.00001 -0.00004 2.03493 R19 2.49386 -0.00412 -0.00781 0.00009 0.00391 2.49776 R20 2.84913 0.00072 0.00091 -0.00003 -0.00014 2.84899 R21 2.02709 0.00039 0.00091 0.00005 -0.00073 2.02636 R22 2.03666 -0.00171 -0.00589 0.00012 0.00357 2.04023 R23 2.05712 -0.00105 -0.00209 -0.00008 0.00173 2.05885 R24 2.04630 0.00102 0.00460 -0.00020 -0.00172 2.04458 A1 2.08878 -0.00084 0.00028 0.00043 -0.00047 2.08831 A2 2.01161 0.00010 0.00032 0.00025 -0.00037 2.01124 A3 2.18277 0.00074 -0.00038 -0.00068 0.00082 2.18359 A4 2.12002 0.00013 0.00591 0.00041 -0.00411 2.11591 A5 2.13760 -0.00046 -0.01015 -0.00022 0.00681 2.14440 A6 0.86706 -0.00012 -0.03880 0.00007 -0.04289 0.82417 A7 1.06427 -0.00010 -0.04015 -0.00013 -0.04536 1.01891 A8 0.73725 -0.00013 -0.05401 0.00004 -0.04632 0.69092 A9 2.02557 0.00033 0.00425 -0.00019 -0.00271 2.02287 A10 1.87963 0.00007 -0.01224 0.00143 -0.01019 1.86944 A11 1.87709 0.00029 0.00453 0.00114 0.00534 1.88243 A12 1.78398 -0.00007 0.05446 -0.00088 0.05579 1.83977 A13 2.07424 -0.00036 0.05418 -0.00083 0.03396 2.10820 A14 0.36743 -0.00007 -0.00690 -0.00013 -0.00669 0.36074 A15 1.91142 -0.00025 -0.00448 0.00013 0.00173 1.91316 A16 1.91382 0.00028 0.00347 -0.00016 -0.00302 1.91080 A17 1.95774 0.00052 0.00203 -0.00015 0.00202 1.95975 A18 2.45874 0.00022 0.00872 -0.00028 0.00401 2.46276 A19 1.69475 0.00057 0.00635 -0.00138 0.01604 1.71079 A20 1.87474 -0.00002 -0.00009 0.00002 -0.00052 1.87422 A21 1.59552 0.00043 0.00959 -0.00117 0.00896 1.60448 A22 1.62006 -0.00034 -0.01067 0.00146 -0.01502 1.60503 A23 1.64102 -0.00070 -0.01513 0.00146 -0.01139 1.62964 A24 2.40464 -0.00038 0.00544 0.00015 -0.00006 2.40458 A25 0.83323 -0.00007 0.00122 -0.00006 0.00009 0.83332 A26 2.08879 -0.00084 0.00028 0.00043 -0.00047 2.08831 A27 2.01161 0.00010 0.00032 0.00025 -0.00037 2.01124 A28 2.18277 0.00074 -0.00038 -0.00068 0.00082 2.18359 A29 0.86706 -0.00012 -0.03881 0.00008 -0.04289 0.82417 A30 0.36743 -0.00007 -0.00690 -0.00013 -0.00669 0.36074 A31 1.06427 -0.00010 -0.04016 -0.00012 -0.04536 1.01892 A32 1.87963 0.00007 -0.01225 0.00143 -0.01019 1.86945 A33 1.78398 -0.00007 0.05448 -0.00090 0.05579 1.83976 A34 0.73725 -0.00013 -0.05402 0.00006 -0.04632 0.69093 A35 1.87709 0.00029 0.00453 0.00114 0.00534 1.88243 A36 2.07424 -0.00036 0.05420 -0.00084 0.03396 2.10820 A37 2.12002 0.00013 0.00591 0.00041 -0.00411 2.11591 A38 2.13760 -0.00046 -0.01015 -0.00022 0.00681 2.14441 A39 2.02557 0.00033 0.00425 -0.00019 -0.00271 2.02287 A40 1.95774 0.00052 0.00203 -0.00015 0.00202 1.95975 A41 0.83323 -0.00007 0.00122 -0.00006 0.00009 0.83332 A42 2.45874 0.00022 0.00872 -0.00028 0.00401 2.46276 A43 1.59552 0.00043 0.00959 -0.00117 0.00896 1.60448 A44 1.64102 -0.00070 -0.01513 0.00146 -0.01139 1.62964 A45 1.69475 0.00057 0.00634 -0.00138 0.01604 1.71079 A46 1.62006 -0.00034 -0.01067 0.00146 -0.01502 1.60503 A47 2.40464 -0.00038 0.00544 0.00015 -0.00006 2.40458 A48 1.91142 -0.00025 -0.00448 0.00013 0.00173 1.91316 A49 1.91382 0.00028 0.00347 -0.00016 -0.00302 1.91080 A50 1.87474 -0.00002 -0.00009 0.00002 -0.00052 1.87422 D1 0.00100 0.00027 -0.00091 -0.00036 0.00132 0.00232 D2 -3.13894 0.00035 -0.00487 0.00005 0.00414 -3.13480 D3 1.65328 0.00027 -0.03392 0.00116 -0.03004 1.62324 D4 1.63981 0.00023 -0.03998 0.00118 -0.03597 1.60385 D5 1.42311 0.00050 -0.02854 0.00109 -0.02148 1.40163 D6 3.13594 0.00036 -0.00596 -0.00014 -0.00253 3.13340 D7 -0.00400 0.00044 -0.00992 0.00027 0.00029 -0.00371 D8 -1.49497 0.00036 -0.03897 0.00138 -0.03389 -1.52886 D9 -1.50843 0.00032 -0.04503 0.00140 -0.03982 -1.54825 D10 -1.72513 0.00059 -0.03359 0.00132 -0.02533 -1.75046 D11 1.18285 0.00056 0.03396 0.00110 0.04144 1.22429 D12 -3.04731 0.00055 0.03319 0.00110 0.04005 -3.00726 D13 -0.91148 0.00024 0.03168 0.00099 0.04294 -0.86854 D14 -0.88555 -0.00010 0.01972 0.00343 0.01694 -0.86861 D15 -0.48491 0.00075 0.04355 0.00002 0.05137 -0.43354 D16 -1.95236 0.00047 0.03881 0.00088 0.04515 -1.90721 D17 0.10067 0.00046 0.03805 0.00089 0.04376 0.14443 D18 2.23650 0.00016 0.03653 0.00078 0.04664 2.28314 D19 2.26243 -0.00018 0.02457 0.00321 0.02065 2.28308 D20 2.66308 0.00067 0.04840 -0.00020 0.05507 2.71815 D21 1.23717 0.00007 0.04623 0.00037 0.02835 1.26552 D22 -1.06675 0.00052 0.02019 -0.00309 0.03543 -1.03132 D23 1.65328 0.00027 -0.03393 0.00117 -0.03004 1.62324 D24 1.63981 0.00023 -0.03999 0.00119 -0.03596 1.60385 D25 1.42312 0.00050 -0.02855 0.00111 -0.02148 1.40164 D26 0.00100 0.00027 -0.00091 -0.00036 0.00132 0.00232 D27 -3.13894 0.00035 -0.00487 0.00005 0.00414 -3.13479 D28 -1.49496 0.00036 -0.03898 0.00140 -0.03389 -1.52886 D29 -1.50843 0.00032 -0.04505 0.00141 -0.03982 -1.54825 D30 -1.72513 0.00059 -0.03361 0.00134 -0.02533 -1.75046 D31 3.13594 0.00036 -0.00597 -0.00014 -0.00253 3.13340 D32 -0.00400 0.00044 -0.00993 0.00027 0.00029 -0.00371 D33 -0.91148 0.00024 0.03169 0.00097 0.04294 -0.86854 D34 -0.88555 -0.00010 0.01974 0.00341 0.01694 -0.86861 D35 -0.48491 0.00075 0.04357 0.00000 0.05137 -0.43354 D36 1.18284 0.00056 0.03397 0.00108 0.04144 1.22429 D37 -3.04731 0.00055 0.03321 0.00109 0.04005 -3.00726 D38 2.23650 0.00016 0.03655 0.00076 0.04664 2.28314 D39 2.26243 -0.00018 0.02459 0.00319 0.02065 2.28307 D40 2.66307 0.00067 0.04842 -0.00021 0.05507 2.71815 D41 -1.95236 0.00047 0.03883 0.00086 0.04515 -1.90721 D42 0.10067 0.00046 0.03806 0.00087 0.04375 0.14443 Item Value Threshold Converged? Maximum Force 0.004116 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.150449 0.001800 NO RMS Displacement 0.036362 0.001200 NO Predicted change in Energy=-2.980146D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499140 0.166352 -0.199115 2 1 0 1.439799 0.376888 -1.253505 3 6 0 2.222994 0.947342 0.583917 4 1 0 2.753496 1.791783 0.189805 5 1 0 2.323570 0.780921 1.645903 6 6 0 0.728353 -1.045765 0.258682 7 1 0 1.212851 -1.948627 -0.111591 8 1 0 0.739113 -1.093165 1.339535 9 6 0 -1.498531 0.172101 0.199390 10 1 0 -1.438389 0.382518 1.253759 11 6 0 -2.219392 0.955770 -0.583727 12 1 0 -2.746664 1.802274 -0.189704 13 1 0 -2.320602 0.789625 -1.645696 14 6 0 -0.732382 -1.043000 -0.258280 15 1 0 -1.220327 -1.943965 0.112087 16 1 0 -0.743322 -1.090472 -1.339129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076840 0.000000 3 C 1.321760 2.077241 0.000000 4 H 2.089664 2.410575 1.072305 0.000000 5 H 2.112220 3.057918 1.079641 1.823979 0.000000 6 C 1.507620 2.194723 2.512410 3.486779 2.793900 7 H 2.136061 2.600672 3.144957 4.056487 3.431167 8 H 2.128725 3.062006 2.633730 3.701695 2.473169 9 C 3.024048 3.284300 3.820812 4.550076 4.131769 10 H 3.284303 3.817116 3.764763 4.548618 3.803267 11 C 3.820810 3.764756 4.593284 5.101655 5.063628 12 H 4.550074 4.548612 5.101657 5.513248 5.488159 13 H 4.131766 3.803259 5.063626 5.488156 5.692366 14 C 2.538843 2.779376 3.661285 4.515321 4.036267 15 H 3.456268 3.785165 4.520923 5.454643 4.726183 16 H 2.812094 2.631824 4.080419 4.782548 4.671012 6 7 8 9 10 6 C 0.000000 7 H 1.089495 0.000000 8 H 1.081946 1.749860 0.000000 9 C 2.538844 3.456268 2.812095 0.000000 10 H 2.779378 3.785167 2.631827 1.076840 0.000000 11 C 3.661284 4.520921 4.080419 1.321760 2.077242 12 H 4.515321 5.454642 4.782550 2.089663 2.410576 13 H 4.036265 4.726181 4.671012 2.112221 3.057920 14 C 1.549518 2.150723 2.172747 1.507620 2.194723 15 H 2.150723 2.443443 2.463716 2.136061 2.600671 16 H 2.172747 2.463715 3.061513 2.128725 3.062006 11 12 13 14 15 11 C 0.000000 12 H 1.072305 0.000000 13 H 1.079642 1.823979 0.000000 14 C 2.512409 3.486778 2.793900 0.000000 15 H 3.144957 4.056487 3.431169 1.089495 0.000000 16 H 2.633728 3.701693 2.473167 1.081946 1.749860 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 1.437043 0.152606 -0.470238 2 1 0 1.185312 0.363085 -1.495867 3 6 0 2.290535 0.934936 0.167383 4 1 0 2.738356 1.780410 -0.316835 5 1 0 2.584112 0.768651 1.192950 6 6 0 0.765343 -1.061006 0.120424 7 1 0 1.175565 -1.962920 -0.332640 8 1 0 0.973851 -1.108444 1.181028 9 6 0 -1.437044 0.152605 0.470239 10 1 0 -1.185316 0.363080 1.495870 11 6 0 -2.290533 0.934937 -0.167383 12 1 0 -2.738355 1.780410 0.316836 13 1 0 -2.584109 0.768655 -1.192951 14 6 0 -0.765343 -1.061006 -0.120426 15 1 0 -1.175566 -1.962921 0.332637 16 1 0 -0.973851 -1.108440 -1.181029 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0481967 2.0833170 1.7289104 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9151366616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691166605 A.U. after 11 cycles Convg = 0.2378D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D+01 1.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.96D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 6.54D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-10 3.18D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-12 2.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-15 1.40D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 56.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.004547320 0.003501205 0.003942115 2 1 0.000223896 0.000642869 0.000342266 3 6 -0.003216742 -0.004092250 -0.002212311 4 1 0.000624066 0.000754793 -0.000156028 5 1 -0.001963898 -0.000616888 -0.003874752 6 6 0.001027176 -0.001228448 -0.002436783 7 1 0.000130359 0.001696665 0.000583191 8 1 -0.001156512 -0.000658397 0.002084479 9 6 -0.004533854 0.003518114 -0.003942974 10 1 -0.000221453 0.000643733 -0.000342405 11 6 0.003200929 -0.004104236 0.002212646 12 1 -0.000621188 0.000757194 0.000155924 13 1 0.001961688 -0.000623997 0.003875386 14 6 -0.001031940 -0.001224418 0.002437075 15 1 -0.000123836 0.001697121 -0.000583425 16 1 0.001153990 -0.000663060 -0.002084403 ------------------------------------------------------------------- Cartesian Forces: Max 0.004547320 RMS 0.002228025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006042218 RMS 0.001114960 Search for a local minimum. Step number 29 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 -- analytic derivatives used. DE= 4.67D-04 DEPred=-2.98D-04 R=-1.57D+00 Trust test=-1.57D+00 RLast= 1.69D+00 DXMaxT set to 6.63D-01 ITU= -1 -1 1 1 1 1 1 1 -1 1 1 1 1 0 0 1 0 0 0 1 ITU= 0 0 -1 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00041 0.00074 0.00185 0.00538 0.00994 Eigenvalues --- 0.01417 0.01518 0.01854 0.01966 0.02338 Eigenvalues --- 0.03175 0.03951 0.04159 0.04331 0.05088 Eigenvalues --- 0.05787 0.07520 0.08082 0.08550 0.09068 Eigenvalues --- 0.09957 0.10056 0.10461 0.10641 0.11158 Eigenvalues --- 0.14468 0.14635 0.15399 0.24065 0.26848 Eigenvalues --- 0.27545 0.29470 0.30801 0.30923 0.31444 Eigenvalues --- 0.34034 0.34560 0.36089 0.38757 0.38833 Eigenvalues --- 0.59252 0.67743 RFO step: Lambda=-1.37676802D-05 EMin= 4.12712209D-04 Quintic linear search produced a step of -0.75998. Iteration 1 RMS(Cart)= 0.07878796 RMS(Int)= 0.04854181 Iteration 2 RMS(Cart)= 0.02451900 RMS(Int)= 0.01005644 Iteration 3 RMS(Cart)= 0.00712321 RMS(Int)= 0.00060126 Iteration 4 RMS(Cart)= 0.00003744 RMS(Int)= 0.00060000 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00060000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03493 -0.00022 -0.00003 0.00005 0.00002 2.03495 R2 2.49776 -0.00604 -0.01062 -0.00069 -0.01266 2.48510 R3 2.84899 0.00111 0.00148 0.00021 0.00170 2.85069 R4 2.02636 0.00065 0.00162 0.00029 0.00206 2.02842 R5 2.04023 -0.00266 -0.00903 -0.00036 -0.01007 2.03016 R6 8.68005 -0.00003 -0.39432 0.04999 -0.34443 8.33562 R7 9.64073 0.00059 -0.35192 0.06095 -0.29118 9.34955 R8 9.56887 -0.00190 -0.61247 0.04547 -0.56601 9.00285 R9 9.64073 0.00059 -0.35192 0.06095 -0.29118 9.34955 R10 9.56887 -0.00190 -0.61247 0.04547 -0.56602 9.00285 R11 2.05885 -0.00168 -0.00495 0.00017 -0.00474 2.05411 R12 2.04458 0.00145 0.00536 0.00034 0.00640 2.05098 R13 2.92816 0.00117 0.00304 -0.00053 0.00178 2.92994 R14 4.06428 0.00007 0.01123 -0.00081 0.01050 4.07478 R15 4.10590 0.00070 -0.00504 -0.00043 -0.00619 4.09971 R16 4.06428 0.00007 0.01123 -0.00081 0.01050 4.07478 R17 4.10590 0.00070 -0.00504 -0.00043 -0.00619 4.09971 R18 2.03493 -0.00022 -0.00003 0.00005 0.00002 2.03495 R19 2.49776 -0.00604 -0.01062 -0.00069 -0.01266 2.48510 R20 2.84899 0.00111 0.00148 0.00021 0.00170 2.85069 R21 2.02636 0.00065 0.00162 0.00029 0.00206 2.02842 R22 2.04023 -0.00266 -0.00903 -0.00036 -0.01007 2.03016 R23 2.05885 -0.00168 -0.00495 0.00017 -0.00474 2.05411 R24 2.04458 0.00145 0.00536 0.00034 0.00640 2.05098 A1 2.08831 -0.00131 0.00023 0.00004 0.00047 2.08878 A2 2.01124 0.00011 0.00086 0.00015 0.00121 2.01245 A3 2.18359 0.00121 -0.00105 -0.00021 -0.00164 2.18195 A4 2.11591 0.00021 0.00978 0.00029 0.01061 2.12652 A5 2.14440 -0.00073 -0.01604 -0.00073 -0.01797 2.12644 A6 0.82417 -0.00014 0.11179 -0.00674 0.10520 0.92938 A7 1.01891 -0.00011 0.11821 -0.00848 0.10977 1.12868 A8 0.69092 -0.00013 0.12253 -0.00624 0.11594 0.80686 A9 2.02287 0.00052 0.00627 0.00044 0.00735 2.03022 A10 1.86944 0.00009 0.02555 0.00937 0.03508 1.90453 A11 1.88243 0.00039 -0.01340 0.00636 -0.00692 1.87551 A12 1.83977 -0.00014 -0.14592 -0.00194 -0.14782 1.69195 A13 2.10820 -0.00057 -0.09431 -0.00272 -0.09574 2.01246 A14 0.36074 -0.00010 0.01766 -0.00201 0.01538 0.37612 A15 1.91316 -0.00041 -0.00545 -0.00104 -0.00667 1.90649 A16 1.91080 0.00041 0.00831 0.00079 0.00986 1.92066 A17 1.95975 0.00082 -0.00440 0.00121 -0.00367 1.95608 A18 2.46276 0.00033 -0.01165 0.00143 -0.01103 2.45172 A19 1.71079 0.00089 -0.03712 -0.00402 -0.04217 1.66861 A20 1.87422 -0.00002 0.00159 -0.00057 0.00088 1.87509 A21 1.60448 0.00064 -0.01800 -0.00558 -0.02349 1.58098 A22 1.60503 -0.00047 0.03617 0.00415 0.04096 1.64600 A23 1.62964 -0.00101 0.02547 0.00437 0.02994 1.65958 A24 2.40458 -0.00063 -0.00269 0.00069 -0.00203 2.40255 A25 0.83332 -0.00014 -0.00003 0.00006 0.00021 0.83353 A26 2.08831 -0.00131 0.00023 0.00004 0.00047 2.08878 A27 2.01124 0.00011 0.00086 0.00015 0.00121 2.01245 A28 2.18359 0.00121 -0.00105 -0.00020 -0.00164 2.18195 A29 0.82417 -0.00014 0.11179 -0.00674 0.10520 0.92938 A30 0.36074 -0.00010 0.01766 -0.00201 0.01538 0.37612 A31 1.01892 -0.00011 0.11821 -0.00848 0.10977 1.12868 A32 1.86945 0.00009 0.02555 0.00937 0.03508 1.90453 A33 1.83976 -0.00014 -0.14592 -0.00194 -0.14782 1.69195 A34 0.69093 -0.00013 0.12253 -0.00624 0.11593 0.80686 A35 1.88243 0.00039 -0.01340 0.00636 -0.00692 1.87551 A36 2.10820 -0.00057 -0.09431 -0.00272 -0.09574 2.01246 A37 2.11591 0.00021 0.00978 0.00030 0.01062 2.12652 A38 2.14441 -0.00073 -0.01605 -0.00073 -0.01797 2.12644 A39 2.02287 0.00052 0.00627 0.00044 0.00735 2.03022 A40 1.95975 0.00082 -0.00440 0.00121 -0.00367 1.95608 A41 0.83332 -0.00014 -0.00003 0.00006 0.00021 0.83353 A42 2.46276 0.00033 -0.01165 0.00143 -0.01103 2.45172 A43 1.60448 0.00064 -0.01800 -0.00558 -0.02349 1.58098 A44 1.62964 -0.00101 0.02547 0.00437 0.02994 1.65958 A45 1.71079 0.00089 -0.03713 -0.00402 -0.04218 1.66861 A46 1.60503 -0.00047 0.03617 0.00415 0.04096 1.64600 A47 2.40458 -0.00063 -0.00269 0.00069 -0.00203 2.40255 A48 1.91316 -0.00041 -0.00545 -0.00104 -0.00667 1.90649 A49 1.91080 0.00041 0.00831 0.00079 0.00986 1.92066 A50 1.87422 -0.00002 0.00159 -0.00057 0.00088 1.87509 D1 0.00232 0.00041 -0.00456 -0.00003 -0.00466 -0.00234 D2 -3.13480 0.00054 -0.01140 -0.00066 -0.01305 3.13534 D3 1.62324 0.00037 0.07640 0.00619 0.08218 1.70542 D4 1.60385 0.00034 0.09084 0.00711 0.09764 1.70149 D5 1.40163 0.00072 0.05568 0.00570 0.06078 1.46242 D6 3.13340 0.00054 0.00568 -0.00218 0.00349 3.13690 D7 -0.00371 0.00067 -0.00116 -0.00281 -0.00490 -0.00860 D8 -1.52886 0.00050 0.08664 0.00405 0.09033 -1.43853 D9 -1.54825 0.00047 0.10108 0.00496 0.10580 -1.44245 D10 -1.75046 0.00085 0.06592 0.00356 0.06893 -1.68153 D11 1.22429 0.00083 -0.10789 0.01050 -0.09803 1.12626 D12 -3.00726 0.00081 -0.10431 0.00966 -0.09512 -3.10238 D13 -0.86854 0.00034 -0.11227 0.01084 -0.10224 -0.97079 D14 -0.86861 -0.00012 -0.05314 0.02147 -0.03130 -0.89990 D15 -0.43354 0.00108 -0.13222 0.00770 -0.12544 -0.55897 D16 -1.90721 0.00072 -0.11773 0.01256 -0.10586 -2.01307 D17 0.14443 0.00070 -0.11415 0.01172 -0.10295 0.04147 D18 2.28314 0.00023 -0.12211 0.01290 -0.11008 2.17307 D19 2.28308 -0.00023 -0.06297 0.02353 -0.03913 2.24395 D20 2.71815 0.00097 -0.14205 0.00976 -0.13327 2.58488 D21 1.26552 -0.00006 -0.07690 0.00215 -0.07428 1.19124 D22 -1.03132 0.00073 -0.08313 -0.01461 -0.09917 -1.13049 D23 1.62324 0.00037 0.07640 0.00619 0.08217 1.70542 D24 1.60385 0.00034 0.09084 0.00711 0.09764 1.70149 D25 1.40164 0.00072 0.05567 0.00570 0.06078 1.46242 D26 0.00232 0.00041 -0.00456 -0.00003 -0.00466 -0.00234 D27 -3.13479 0.00054 -0.01140 -0.00066 -0.01305 3.13534 D28 -1.52886 0.00050 0.08664 0.00405 0.09033 -1.43853 D29 -1.54825 0.00047 0.10108 0.00496 0.10579 -1.44245 D30 -1.75046 0.00085 0.06591 0.00355 0.06893 -1.68153 D31 3.13340 0.00054 0.00568 -0.00218 0.00349 3.13690 D32 -0.00371 0.00067 -0.00116 -0.00281 -0.00490 -0.00860 D33 -0.86854 0.00034 -0.11227 0.01084 -0.10224 -0.97079 D34 -0.86861 -0.00012 -0.05314 0.02147 -0.03129 -0.89991 D35 -0.43354 0.00108 -0.13221 0.00770 -0.12543 -0.55897 D36 1.22429 0.00083 -0.10789 0.01050 -0.09802 1.12626 D37 -3.00726 0.00081 -0.10431 0.00966 -0.09512 -3.10238 D38 2.28314 0.00023 -0.12211 0.01291 -0.11007 2.17307 D39 2.28307 -0.00023 -0.06297 0.02353 -0.03913 2.24395 D40 2.71815 0.00097 -0.14205 0.00976 -0.13327 2.58488 D41 -1.90721 0.00072 -0.11773 0.01256 -0.10586 -2.01307 D42 0.14443 0.00070 -0.11415 0.01172 -0.10295 0.04147 Item Value Threshold Converged? Maximum Force 0.006042 0.000450 NO RMS Force 0.001115 0.000300 NO Maximum Displacement 0.370406 0.001800 NO RMS Displacement 0.091008 0.001200 NO Predicted change in Energy=-1.182366D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518281 0.120533 -0.239722 2 1 0 1.553714 0.224702 -1.310936 3 6 0 2.145169 0.991621 0.520277 4 1 0 2.699132 1.811258 0.103754 5 1 0 2.128102 0.924082 1.592330 6 6 0 0.725613 -1.058423 0.267599 7 1 0 1.207342 -1.978521 -0.053184 8 1 0 0.713227 -1.059099 1.352861 9 6 0 -1.517845 0.126361 0.240000 10 1 0 -1.552881 0.230777 1.311203 11 6 0 -2.141399 0.999759 -0.520091 12 1 0 -2.692226 1.821551 -0.103653 13 1 0 -2.124591 0.932043 -1.592137 14 6 0 -0.729690 -1.055670 -0.267197 15 1 0 -1.214933 -1.973886 0.053683 16 1 0 -0.717307 -1.056507 -1.352459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076850 0.000000 3 C 1.315060 2.071552 0.000000 4 H 2.090678 2.414641 1.073393 0.000000 5 H 2.091408 3.041054 1.074314 1.824559 0.000000 6 C 1.508520 2.196346 2.506325 3.486645 2.766264 7 H 2.130143 2.560489 3.167037 4.075843 3.461304 8 H 2.139150 3.074147 2.636115 3.707160 2.447902 9 C 3.073797 3.442318 3.774242 4.543164 3.969646 10 H 3.442318 4.065290 3.857462 4.694195 3.756240 11 C 3.774242 3.857462 4.411020 4.947571 4.764105 12 H 4.543164 4.694195 4.947571 5.395355 5.188195 13 H 3.969646 3.756239 4.764104 5.188195 5.312842 14 C 2.537239 2.818276 3.616121 4.484830 3.942618 15 H 3.455884 3.789641 4.505799 5.445156 4.684180 16 H 2.760699 2.607827 3.986946 4.692194 4.548722 6 7 8 9 10 6 C 0.000000 7 H 1.086989 0.000000 8 H 1.085333 1.751129 0.000000 9 C 2.537239 3.455884 2.760699 0.000000 10 H 2.818276 3.789641 2.607827 1.076850 0.000000 11 C 3.616121 4.505799 3.986946 1.315060 2.071552 12 H 4.484830 5.445156 4.692194 2.090678 2.414641 13 H 3.942618 4.684179 4.548722 2.091408 3.041054 14 C 1.550459 2.156282 2.169473 1.508520 2.196346 15 H 2.156282 2.424635 2.498499 2.130143 2.560489 16 H 2.169473 2.498499 3.060260 2.139150 3.074147 11 12 13 14 15 11 C 0.000000 12 H 1.073393 0.000000 13 H 1.074313 1.824559 0.000000 14 C 2.506325 3.486645 2.766264 0.000000 15 H 3.167037 4.075843 3.461304 1.086989 0.000000 16 H 2.636115 3.707160 2.447902 1.085333 1.751129 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 1.464183 0.109937 -0.467146 2 1 0 1.336674 0.214229 -1.531323 3 6 0 2.197365 0.982181 0.189371 4 1 0 2.680265 1.802897 -0.306012 5 1 0 2.343087 0.914553 1.251605 6 6 0 0.759772 -1.070559 0.154037 7 1 0 1.189054 -1.989718 -0.236359 8 1 0 0.911996 -1.071316 1.228642 9 6 0 -1.464183 0.109937 0.467146 10 1 0 -1.336674 0.214229 1.531323 11 6 0 -2.197365 0.982181 -0.189371 12 1 0 -2.680265 1.802897 0.306012 13 1 0 -2.343087 0.914554 -1.251605 14 6 0 -0.759772 -1.070559 -0.154037 15 1 0 -1.189054 -1.989718 0.236359 16 1 0 -0.911997 -1.071316 -1.228642 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7790104 2.1712683 1.7766918 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6353978484 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691661359 A.U. after 12 cycles Convg = 0.4384D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D+01 2.00D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-01 1.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.75D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-05 8.36D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-07 7.16D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-10 3.74D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 2.10D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-15 1.46D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000427024 -0.000496204 -0.000451251 2 1 0.000003130 -0.000093055 -0.000013835 3 6 0.000240709 0.000578894 0.000332393 4 1 -0.000053817 -0.000044277 0.000060947 5 1 0.000103915 0.000020959 0.000221577 6 6 0.000051097 -0.000030944 0.000215980 7 1 -0.000032222 -0.000009010 -0.000033538 8 1 0.000129021 0.000073610 -0.000259826 9 6 0.000425125 -0.000497783 0.000451319 10 1 -0.000003485 -0.000093044 0.000013847 11 6 -0.000238494 0.000579776 -0.000332440 12 1 0.000053648 -0.000044489 -0.000060943 13 1 -0.000103838 0.000021334 -0.000221609 14 6 -0.000051211 -0.000030767 -0.000215979 15 1 0.000032186 -0.000009132 0.000033539 16 1 -0.000128739 0.000074131 0.000259818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579776 RMS 0.000237658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000712680 RMS 0.000116792 Search for a local minimum. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. DE= -2.81D-05 DEPred=-1.18D-04 R= 2.37D-01 Trust test= 2.37D-01 RLast= 5.21D-01 DXMaxT set to 6.63D-01 ITU= 0 -1 -1 1 1 1 1 1 1 -1 1 1 1 1 0 0 1 0 0 0 ITU= 1 0 0 -1 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00021 0.00066 0.00172 0.00607 0.00935 Eigenvalues --- 0.01421 0.01553 0.01852 0.02026 0.02243 Eigenvalues --- 0.03086 0.03942 0.04380 0.04615 0.05364 Eigenvalues --- 0.05718 0.07657 0.08057 0.08628 0.09782 Eigenvalues --- 0.10453 0.10606 0.10771 0.11231 0.11721 Eigenvalues --- 0.14668 0.14692 0.15604 0.23732 0.27004 Eigenvalues --- 0.27505 0.29168 0.30646 0.30691 0.33141 Eigenvalues --- 0.34208 0.34522 0.36836 0.38731 0.38820 Eigenvalues --- 0.62958 0.69126 RFO step: Lambda=-1.00989774D-05 EMin= 2.07132235D-04 Quintic linear search produced a step of -0.09165. Iteration 1 RMS(Cart)= 0.00719723 RMS(Int)= 0.00002758 Iteration 2 RMS(Cart)= 0.00002050 RMS(Int)= 0.00002026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03495 0.00000 -0.00001 -0.00004 -0.00004 2.03491 R2 2.48510 0.00071 -0.00012 0.00125 0.00109 2.48619 R3 2.85069 -0.00013 0.00002 -0.00043 -0.00040 2.85029 R4 2.02842 -0.00006 0.00001 -0.00021 -0.00020 2.02822 R5 2.03016 0.00015 -0.00017 0.00069 0.00050 2.03066 R6 8.33562 0.00001 -0.01599 -0.02357 -0.03956 8.29606 R7 9.34955 -0.00004 -0.01575 -0.03113 -0.04689 9.30266 R8 9.00285 0.00011 -0.02199 -0.01561 -0.03756 8.96529 R9 9.34955 -0.00004 -0.01575 -0.03113 -0.04689 9.30266 R10 9.00285 0.00011 -0.02199 -0.01561 -0.03756 8.96529 R11 2.05411 0.00004 -0.00016 0.00011 -0.00005 2.05406 R12 2.05098 -0.00019 0.00006 -0.00079 -0.00071 2.05027 R13 2.92994 -0.00005 0.00020 0.00048 0.00066 2.93060 R14 4.07478 -0.00002 0.00039 -0.00014 0.00025 4.07503 R15 4.09971 -0.00006 -0.00004 0.00074 0.00068 4.10038 R16 4.07478 -0.00002 0.00039 -0.00014 0.00025 4.07503 R17 4.09971 -0.00006 -0.00004 0.00074 0.00068 4.10038 R18 2.03495 0.00000 -0.00001 -0.00004 -0.00004 2.03491 R19 2.48510 0.00071 -0.00012 0.00125 0.00109 2.48619 R20 2.85069 -0.00013 0.00002 -0.00043 -0.00040 2.85029 R21 2.02842 -0.00006 0.00001 -0.00021 -0.00020 2.02822 R22 2.03016 0.00015 -0.00017 0.00069 0.00050 2.03066 R23 2.05411 0.00004 -0.00016 0.00011 -0.00005 2.05406 R24 2.05098 -0.00019 0.00006 -0.00079 -0.00071 2.05027 A1 2.08878 0.00015 -0.00002 0.00048 0.00046 2.08924 A2 2.01245 0.00000 -0.00001 0.00022 0.00021 2.01266 A3 2.18195 -0.00015 0.00002 -0.00069 -0.00066 2.18129 A4 2.12652 0.00003 0.00021 -0.00026 -0.00004 2.12649 A5 2.12644 0.00000 -0.00029 0.00077 0.00044 2.12688 A6 0.92938 0.00002 0.00384 0.00184 0.00567 0.93505 A7 1.12868 0.00001 0.00420 0.00291 0.00710 1.13578 A8 0.80686 0.00000 0.00415 0.00075 0.00488 0.81174 A9 2.03022 -0.00003 0.00008 -0.00050 -0.00040 2.02982 A10 1.90453 -0.00003 -0.00013 -0.00668 -0.00681 1.89772 A11 1.87551 0.00000 -0.00098 -0.00344 -0.00442 1.87110 A12 1.69195 0.00004 -0.00405 0.00454 0.00050 1.69245 A13 2.01246 0.00003 -0.00260 0.00392 0.00136 2.01382 A14 0.37612 0.00001 0.00072 0.00112 0.00184 0.37796 A15 1.90649 0.00002 -0.00005 0.00104 0.00099 1.90747 A16 1.92066 -0.00005 0.00010 -0.00118 -0.00105 1.91961 A17 1.95608 -0.00007 -0.00019 -0.00036 -0.00057 1.95551 A18 2.45172 -0.00006 -0.00039 0.00042 -0.00001 2.45171 A19 1.66861 -0.00007 -0.00061 0.00344 0.00280 1.67141 A20 1.87509 0.00002 0.00011 0.00034 0.00045 1.87555 A21 1.58098 -0.00002 -0.00002 0.00287 0.00286 1.58384 A22 1.64600 0.00007 0.00061 -0.00366 -0.00303 1.64297 A23 1.65958 0.00011 0.00033 -0.00298 -0.00265 1.65693 A24 2.40255 0.00003 -0.00014 0.00022 0.00007 2.40262 A25 0.83353 -0.00002 -0.00002 -0.00010 -0.00012 0.83341 A26 2.08878 0.00015 -0.00002 0.00048 0.00046 2.08924 A27 2.01245 0.00000 -0.00001 0.00022 0.00021 2.01266 A28 2.18195 -0.00015 0.00002 -0.00069 -0.00066 2.18129 A29 0.92938 0.00002 0.00384 0.00184 0.00567 0.93505 A30 0.37612 0.00001 0.00072 0.00112 0.00184 0.37796 A31 1.12868 0.00001 0.00420 0.00291 0.00710 1.13578 A32 1.90453 -0.00003 -0.00013 -0.00668 -0.00681 1.89772 A33 1.69195 0.00004 -0.00405 0.00454 0.00050 1.69245 A34 0.80686 0.00000 0.00415 0.00075 0.00488 0.81174 A35 1.87551 0.00000 -0.00098 -0.00344 -0.00442 1.87110 A36 2.01246 0.00003 -0.00260 0.00392 0.00136 2.01382 A37 2.12652 0.00003 0.00021 -0.00026 -0.00004 2.12649 A38 2.12644 0.00000 -0.00029 0.00077 0.00044 2.12688 A39 2.03022 -0.00003 0.00008 -0.00050 -0.00040 2.02982 A40 1.95608 -0.00007 -0.00019 -0.00036 -0.00057 1.95551 A41 0.83353 -0.00002 -0.00002 -0.00010 -0.00012 0.83341 A42 2.45172 -0.00006 -0.00039 0.00042 -0.00001 2.45171 A43 1.58098 -0.00002 -0.00002 0.00287 0.00286 1.58384 A44 1.65958 0.00011 0.00033 -0.00298 -0.00265 1.65693 A45 1.66861 -0.00007 -0.00061 0.00344 0.00280 1.67141 A46 1.64600 0.00007 0.00061 -0.00366 -0.00303 1.64297 A47 2.40255 0.00003 -0.00014 0.00022 0.00007 2.40262 A48 1.90649 0.00002 -0.00005 0.00104 0.00099 1.90747 A49 1.92066 -0.00005 0.00010 -0.00118 -0.00105 1.91961 A50 1.87509 0.00002 0.00011 0.00034 0.00045 1.87555 D1 -0.00234 -0.00003 -0.00012 0.00050 0.00038 -0.00197 D2 3.13534 -0.00002 -0.00018 0.00146 0.00125 3.13659 D3 1.70542 -0.00006 0.00168 -0.00484 -0.00316 1.70225 D4 1.70149 -0.00008 0.00201 -0.00604 -0.00405 1.69744 D5 1.46242 -0.00006 0.00114 -0.00406 -0.00293 1.45949 D6 3.13690 -0.00004 0.00036 0.00157 0.00193 3.13882 D7 -0.00860 -0.00003 0.00031 0.00253 0.00280 -0.00580 D8 -1.43853 -0.00006 0.00217 -0.00377 -0.00161 -1.44014 D9 -1.44245 -0.00009 0.00249 -0.00498 -0.00249 -1.44495 D10 -1.68153 -0.00007 0.00163 -0.00299 -0.00138 -1.68291 D11 1.12626 -0.00008 -0.00403 -0.00455 -0.00860 1.11767 D12 -3.10238 -0.00008 -0.00386 -0.00420 -0.00807 -3.11045 D13 -0.97079 -0.00005 -0.00417 -0.00444 -0.00863 -0.97942 D14 -0.89990 -0.00002 -0.00354 -0.01186 -0.01539 -0.91529 D15 -0.55897 -0.00013 -0.00445 -0.00203 -0.00651 -0.56549 D16 -2.01307 -0.00008 -0.00450 -0.00557 -0.01009 -2.02316 D17 0.04147 -0.00007 -0.00433 -0.00522 -0.00957 0.03191 D18 2.17307 -0.00004 -0.00464 -0.00546 -0.01013 2.16294 D19 2.24395 -0.00002 -0.00401 -0.01288 -0.01688 2.22707 D20 2.58488 -0.00012 -0.00492 -0.00305 -0.00801 2.57687 D21 1.19124 0.00004 -0.00247 0.00248 0.00004 1.19127 D22 -1.13049 -0.00006 -0.00094 0.01073 0.00974 -1.12075 D23 1.70542 -0.00006 0.00168 -0.00484 -0.00317 1.70225 D24 1.70149 -0.00008 0.00201 -0.00604 -0.00405 1.69744 D25 1.46242 -0.00006 0.00114 -0.00406 -0.00293 1.45949 D26 -0.00234 -0.00003 -0.00012 0.00050 0.00038 -0.00197 D27 3.13534 -0.00002 -0.00018 0.00146 0.00125 3.13659 D28 -1.43853 -0.00006 0.00217 -0.00378 -0.00161 -1.44014 D29 -1.44245 -0.00009 0.00249 -0.00498 -0.00249 -1.44495 D30 -1.68153 -0.00007 0.00163 -0.00299 -0.00138 -1.68291 D31 3.13690 -0.00004 0.00036 0.00157 0.00193 3.13882 D32 -0.00860 -0.00003 0.00031 0.00253 0.00280 -0.00580 D33 -0.97079 -0.00005 -0.00417 -0.00444 -0.00863 -0.97942 D34 -0.89991 -0.00002 -0.00354 -0.01186 -0.01539 -0.91529 D35 -0.55897 -0.00013 -0.00445 -0.00203 -0.00651 -0.56549 D36 1.12626 -0.00008 -0.00403 -0.00455 -0.00860 1.11767 D37 -3.10238 -0.00008 -0.00386 -0.00420 -0.00807 -3.11045 D38 2.17307 -0.00004 -0.00464 -0.00546 -0.01013 2.16294 D39 2.24395 -0.00002 -0.00401 -0.01288 -0.01688 2.22707 D40 2.58488 -0.00012 -0.00492 -0.00305 -0.00801 2.57687 D41 -2.01307 -0.00008 -0.00450 -0.00557 -0.01009 -2.02316 D42 0.04147 -0.00007 -0.00433 -0.00522 -0.00957 0.03191 Item Value Threshold Converged? Maximum Force 0.000713 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.029269 0.001800 NO RMS Displacement 0.007192 0.001200 NO Predicted change in Energy=-5.651055D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514582 0.120223 -0.241485 2 1 0 1.551688 0.224643 -1.312596 3 6 0 2.134295 0.995379 0.520720 4 1 0 2.683672 1.818814 0.105885 5 1 0 2.116246 0.927024 1.592970 6 6 0 0.726974 -1.062480 0.264359 7 1 0 1.208337 -1.980677 -0.062276 8 1 0 0.719989 -1.066707 1.349286 9 6 0 -1.514148 0.126037 0.241764 10 1 0 -1.550854 0.230710 1.312863 11 6 0 -2.130511 1.003475 -0.520534 12 1 0 -2.676737 1.829048 -0.105785 13 1 0 -2.112724 0.934939 -1.592777 14 6 0 -0.731067 -1.059721 -0.263956 15 1 0 -1.215935 -1.976038 0.062776 16 1 0 -0.724098 -1.064089 -1.348883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315636 2.072320 0.000000 4 H 2.091088 2.415545 1.073289 0.000000 5 H 2.092404 3.042101 1.074578 1.824469 0.000000 6 C 1.508307 2.196275 2.506204 3.486494 2.766480 7 H 2.130653 2.558247 3.170835 4.079342 3.466824 8 H 2.137927 3.073259 2.634195 3.705176 2.446197 9 C 3.067046 3.438765 3.760946 4.528317 3.955642 10 H 3.438765 4.064337 3.846106 4.680821 3.743119 11 C 3.760946 3.846106 4.390085 4.922757 4.744227 12 H 4.528317 4.680821 4.922757 5.364596 5.164504 13 H 3.955642 3.743119 4.744227 5.164504 5.294643 14 C 2.536871 2.821383 3.612403 4.481427 3.937324 15 H 3.455808 3.793992 4.501453 5.441480 4.676826 16 H 2.764166 2.615597 3.988388 4.694718 4.548251 6 7 8 9 10 6 C 0.000000 7 H 1.086962 0.000000 8 H 1.084958 1.751095 0.000000 9 C 2.536871 3.455808 2.764166 0.000000 10 H 2.821383 3.793992 2.615597 1.076828 0.000000 11 C 3.612403 4.501453 3.988388 1.315636 2.072320 12 H 4.481427 5.441480 4.694718 2.091088 2.415545 13 H 3.937324 4.676826 4.548251 2.092404 3.042101 14 C 1.550809 2.156414 2.169830 1.508307 2.196275 15 H 2.156414 2.427500 2.495956 2.130653 2.558247 16 H 2.169830 2.495956 3.060312 2.137927 3.073259 11 12 13 14 15 11 C 0.000000 12 H 1.073289 0.000000 13 H 1.074578 1.824469 0.000000 14 C 2.506204 3.486494 2.766480 0.000000 15 H 3.170835 4.079342 3.466824 1.086962 0.000000 16 H 2.634195 3.705176 2.446197 1.084958 1.751095 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 1.460235 0.109757 -0.468408 2 1 0 1.334336 0.214304 -1.532728 3 6 0 2.186687 0.986056 0.191340 4 1 0 2.665276 1.810562 -0.301704 5 1 0 2.331527 0.917610 1.253910 6 6 0 0.760642 -1.074475 0.150586 7 1 0 1.188650 -1.991734 -0.245562 8 1 0 0.918219 -1.078773 1.224031 9 6 0 -1.460235 0.109757 0.468408 10 1 0 -1.334336 0.214304 1.532728 11 6 0 -2.186687 0.986056 -0.191340 12 1 0 -2.665276 1.810562 0.301704 13 1 0 -2.331527 0.917610 -1.253910 14 6 0 -0.760642 -1.074475 -0.150586 15 1 0 -1.188650 -1.991734 0.245562 16 1 0 -0.918219 -1.078773 -1.224031 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7447526 2.1863776 1.7837854 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7353395661 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691667014 A.U. after 9 cycles Convg = 0.6094D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D+01 2.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.53D-01 1.13D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-05 8.41D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-10 3.67D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-15 1.47D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000013145 -0.000014856 -0.000016789 2 1 -0.000000171 -0.000002569 -0.000000784 3 6 0.000008458 0.000017256 0.000011518 4 1 -0.000002548 -0.000001678 0.000001733 5 1 0.000003784 0.000000552 0.000008968 6 6 0.000005047 -0.000002639 0.000009548 7 1 -0.000001247 0.000001943 -0.000000275 8 1 0.000004623 0.000001982 -0.000009707 9 6 0.000013088 -0.000014904 0.000016791 10 1 0.000000161 -0.000002569 0.000000785 11 6 -0.000008392 0.000017287 -0.000011519 12 1 0.000002542 -0.000001688 -0.000001733 13 1 -0.000003782 0.000000566 -0.000008969 14 6 -0.000005057 -0.000002620 -0.000009548 15 1 0.000001254 0.000001938 0.000000274 16 1 -0.000004615 0.000002000 0.000009706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017287 RMS 0.000008012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000022609 RMS 0.000003904 Search for a local minimum. Step number 31 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. Second derivative matrix not updated -- analytic derivatives used. DE= -5.65D-06 DEPred=-5.65D-06 R= 1.00D+00 SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.1158D+00 3.2458D-01 Trust test= 1.00D+00 RLast= 1.08D-01 DXMaxT set to 6.63D-01 ITU= 1 0 -1 -1 1 1 1 1 1 1 -1 1 1 1 1 0 0 1 0 0 ITU= 0 1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00022 0.00068 0.00172 0.00599 0.00934 Eigenvalues --- 0.01423 0.01555 0.01851 0.02018 0.02234 Eigenvalues --- 0.03081 0.03942 0.04392 0.04636 0.05405 Eigenvalues --- 0.05716 0.07664 0.08077 0.08637 0.09808 Eigenvalues --- 0.10474 0.10598 0.10791 0.11257 0.11767 Eigenvalues --- 0.14660 0.14691 0.15605 0.23772 0.27060 Eigenvalues --- 0.27502 0.29209 0.30685 0.30687 0.33118 Eigenvalues --- 0.34223 0.34560 0.36779 0.38738 0.38827 Eigenvalues --- 0.62849 0.68839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 RFO step: Lambda=-2.89910814D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03241 -0.03241 Iteration 1 RMS(Cart)= 0.00040155 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.48619 0.00002 0.00004 0.00000 0.00004 2.48623 R3 2.85029 0.00000 -0.00001 0.00001 -0.00001 2.85028 R4 2.02822 0.00000 -0.00001 0.00000 -0.00001 2.02821 R5 2.03066 0.00001 0.00002 0.00001 0.00002 2.03068 R6 8.29606 0.00000 -0.00128 0.00149 0.00021 8.29626 R7 9.30266 0.00000 -0.00152 0.00131 -0.00021 9.30246 R8 8.96529 0.00000 -0.00122 0.00235 0.00113 8.96643 R9 9.30266 0.00000 -0.00152 0.00131 -0.00021 9.30246 R10 8.96529 0.00000 -0.00122 0.00235 0.00113 8.96643 R11 2.05406 0.00000 0.00000 0.00000 -0.00001 2.05406 R12 2.05027 -0.00001 -0.00002 0.00000 -0.00003 2.05025 R13 2.93060 0.00000 0.00002 0.00000 0.00002 2.93062 R14 4.07503 0.00000 0.00001 -0.00001 0.00000 4.07503 R15 4.10038 0.00000 0.00002 0.00000 0.00003 4.10041 R16 4.07503 0.00000 0.00001 -0.00001 0.00000 4.07503 R17 4.10038 0.00000 0.00002 0.00000 0.00003 4.10041 R18 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R19 2.48619 0.00002 0.00004 0.00000 0.00004 2.48623 R20 2.85029 0.00000 -0.00001 0.00001 -0.00001 2.85028 R21 2.02822 0.00000 -0.00001 0.00000 -0.00001 2.02821 R22 2.03066 0.00001 0.00002 0.00001 0.00002 2.03068 R23 2.05406 0.00000 0.00000 0.00000 -0.00001 2.05406 R24 2.05027 -0.00001 -0.00002 0.00000 -0.00003 2.05025 A1 2.08924 0.00001 0.00001 0.00001 0.00002 2.08927 A2 2.01266 0.00000 0.00001 0.00002 0.00002 2.01268 A3 2.18129 -0.00001 -0.00002 -0.00002 -0.00005 2.18124 A4 2.12649 0.00000 0.00000 0.00000 -0.00001 2.12648 A5 2.12688 0.00000 0.00001 0.00000 0.00002 2.12690 A6 0.93505 0.00000 0.00018 -0.00047 -0.00028 0.93477 A7 1.13578 0.00000 0.00023 -0.00049 -0.00026 1.13552 A8 0.81174 0.00000 0.00016 -0.00054 -0.00039 0.81136 A9 2.02982 0.00000 -0.00001 0.00000 -0.00001 2.02981 A10 1.89772 0.00000 -0.00022 -0.00014 -0.00036 1.89736 A11 1.87110 0.00000 -0.00014 0.00008 -0.00006 1.87103 A12 1.69245 0.00000 0.00002 0.00060 0.00062 1.69307 A13 2.01382 0.00000 0.00004 0.00038 0.00042 2.01425 A14 0.37796 0.00000 0.00006 -0.00007 -0.00001 0.37796 A15 1.90747 0.00000 0.00003 0.00000 0.00003 1.90751 A16 1.91961 0.00000 -0.00003 -0.00002 -0.00005 1.91956 A17 1.95551 0.00000 -0.00002 0.00002 0.00000 1.95551 A18 2.45171 0.00000 0.00000 0.00004 0.00004 2.45175 A19 1.67141 0.00000 0.00009 0.00017 0.00027 1.67168 A20 1.87555 0.00000 0.00001 -0.00001 0.00001 1.87555 A21 1.58384 0.00000 0.00009 0.00015 0.00024 1.58408 A22 1.64297 0.00000 -0.00010 -0.00017 -0.00026 1.64271 A23 1.65693 0.00000 -0.00009 -0.00016 -0.00025 1.65668 A24 2.40262 0.00000 0.00000 0.00000 0.00000 2.40262 A25 0.83341 0.00000 0.00000 0.00000 -0.00001 0.83341 A26 2.08924 0.00001 0.00001 0.00001 0.00002 2.08927 A27 2.01266 0.00000 0.00001 0.00002 0.00002 2.01268 A28 2.18129 -0.00001 -0.00002 -0.00002 -0.00005 2.18124 A29 0.93505 0.00000 0.00018 -0.00047 -0.00028 0.93477 A30 0.37796 0.00000 0.00006 -0.00007 -0.00001 0.37796 A31 1.13578 0.00000 0.00023 -0.00049 -0.00026 1.13552 A32 1.89772 0.00000 -0.00022 -0.00014 -0.00036 1.89736 A33 1.69245 0.00000 0.00002 0.00060 0.00062 1.69307 A34 0.81174 0.00000 0.00016 -0.00054 -0.00039 0.81136 A35 1.87110 0.00000 -0.00014 0.00008 -0.00006 1.87103 A36 2.01382 0.00000 0.00004 0.00038 0.00042 2.01425 A37 2.12649 0.00000 0.00000 0.00000 -0.00001 2.12648 A38 2.12688 0.00000 0.00001 0.00000 0.00002 2.12690 A39 2.02982 0.00000 -0.00001 0.00000 -0.00001 2.02981 A40 1.95551 0.00000 -0.00002 0.00002 0.00000 1.95551 A41 0.83341 0.00000 0.00000 0.00000 -0.00001 0.83341 A42 2.45171 0.00000 0.00000 0.00004 0.00004 2.45175 A43 1.58384 0.00000 0.00009 0.00015 0.00024 1.58408 A44 1.65693 0.00000 -0.00009 -0.00016 -0.00025 1.65668 A45 1.67141 0.00000 0.00009 0.00017 0.00027 1.67168 A46 1.64297 0.00000 -0.00010 -0.00017 -0.00026 1.64271 A47 2.40262 0.00000 0.00000 0.00000 0.00000 2.40262 A48 1.90747 0.00000 0.00003 0.00000 0.00003 1.90751 A49 1.91961 0.00000 -0.00003 -0.00002 -0.00005 1.91956 A50 1.87555 0.00000 0.00001 -0.00001 0.00001 1.87555 D1 -0.00197 0.00000 0.00001 0.00000 0.00002 -0.00195 D2 3.13659 0.00000 0.00004 0.00000 0.00004 3.13664 D3 1.70225 0.00000 -0.00010 -0.00036 -0.00046 1.70179 D4 1.69744 0.00000 -0.00013 -0.00044 -0.00057 1.69687 D5 1.45949 0.00000 -0.00010 -0.00026 -0.00036 1.45913 D6 3.13882 0.00000 0.00006 -0.00002 0.00004 3.13886 D7 -0.00580 0.00000 0.00009 -0.00002 0.00007 -0.00573 D8 -1.44014 0.00000 -0.00005 -0.00039 -0.00044 -1.44058 D9 -1.44495 0.00000 -0.00008 -0.00047 -0.00055 -1.44550 D10 -1.68291 0.00000 -0.00004 -0.00029 -0.00033 -1.68324 D11 1.11767 0.00000 -0.00028 0.00046 0.00018 1.11785 D12 -3.11045 0.00000 -0.00026 0.00044 0.00018 -3.11027 D13 -0.97942 0.00000 -0.00028 0.00045 0.00017 -0.97925 D14 -0.91529 0.00000 -0.00050 0.00014 -0.00035 -0.91565 D15 -0.56549 0.00000 -0.00021 0.00057 0.00036 -0.56513 D16 -2.02316 0.00000 -0.00033 0.00049 0.00016 -2.02300 D17 0.03191 0.00000 -0.00031 0.00047 0.00016 0.03207 D18 2.16294 0.00000 -0.00033 0.00048 0.00015 2.16309 D19 2.22707 0.00000 -0.00055 0.00017 -0.00038 2.22669 D20 2.57687 0.00000 -0.00026 0.00060 0.00034 2.57721 D21 1.19127 0.00000 0.00000 0.00042 0.00042 1.19169 D22 -1.12075 0.00000 0.00032 0.00043 0.00074 -1.12001 D23 1.70225 0.00000 -0.00010 -0.00036 -0.00046 1.70179 D24 1.69744 0.00000 -0.00013 -0.00044 -0.00057 1.69687 D25 1.45949 0.00000 -0.00010 -0.00026 -0.00036 1.45913 D26 -0.00197 0.00000 0.00001 0.00000 0.00002 -0.00195 D27 3.13659 0.00000 0.00004 0.00000 0.00004 3.13664 D28 -1.44014 0.00000 -0.00005 -0.00039 -0.00044 -1.44058 D29 -1.44495 0.00000 -0.00008 -0.00047 -0.00055 -1.44550 D30 -1.68291 0.00000 -0.00004 -0.00029 -0.00033 -1.68324 D31 3.13882 0.00000 0.00006 -0.00002 0.00004 3.13886 D32 -0.00580 0.00000 0.00009 -0.00002 0.00007 -0.00573 D33 -0.97942 0.00000 -0.00028 0.00045 0.00017 -0.97925 D34 -0.91529 0.00000 -0.00050 0.00014 -0.00035 -0.91565 D35 -0.56549 0.00000 -0.00021 0.00057 0.00036 -0.56513 D36 1.11767 0.00000 -0.00028 0.00046 0.00018 1.11785 D37 -3.11045 0.00000 -0.00026 0.00044 0.00018 -3.11027 D38 2.16294 0.00000 -0.00033 0.00048 0.00015 2.16309 D39 2.22707 0.00000 -0.00055 0.00017 -0.00038 2.22669 D40 2.57687 0.00000 -0.00026 0.00060 0.00034 2.57721 D41 -2.02316 0.00000 -0.00033 0.00049 0.00016 -2.02300 D42 0.03191 0.00000 -0.00031 0.00047 0.00016 0.03207 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001320 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-9.238993D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3156 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0733 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0746 -DE/DX = 0.0 ! ! R6 R(3,11) 4.3901 -DE/DX = 0.0 ! ! R7 R(3,12) 4.9228 -DE/DX = 0.0 ! ! R8 R(3,13) 4.7442 -DE/DX = 0.0 ! ! R9 R(4,11) 4.9228 -DE/DX = 0.0 ! ! R10 R(5,11) 4.7442 -DE/DX = 0.0 ! ! R11 R(6,7) 1.087 -DE/DX = 0.0 ! ! R12 R(6,8) 1.085 -DE/DX = 0.0 ! ! R13 R(6,14) 1.5508 -DE/DX = 0.0 ! ! R14 R(6,15) 2.1564 -DE/DX = 0.0 ! ! R15 R(6,16) 2.1698 -DE/DX = 0.0 ! ! R16 R(7,14) 2.1564 -DE/DX = 0.0 ! ! R17 R(8,14) 2.1698 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R19 R(9,11) 1.3156 -DE/DX = 0.0 ! ! R20 R(9,14) 1.5083 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0733 -DE/DX = 0.0 ! ! R22 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R23 R(14,15) 1.087 -DE/DX = 0.0 ! ! R24 R(14,16) 1.085 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7049 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.3167 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9784 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8386 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8612 -DE/DX = 0.0 ! ! A6 A(1,3,11) 53.5744 -DE/DX = 0.0 ! ! A7 A(1,3,12) 65.0753 -DE/DX = 0.0 ! ! A8 A(1,3,13) 46.5094 -DE/DX = 0.0 ! ! A9 A(4,3,5) 116.3 -DE/DX = 0.0 ! ! A10 A(4,3,12) 108.7313 -DE/DX = 0.0 ! ! A11 A(4,3,13) 107.206 -DE/DX = 0.0 ! ! A12 A(5,3,12) 96.97 -DE/DX = 0.0 ! ! A13 A(5,3,13) 115.3836 -DE/DX = 0.0 ! ! A14 A(12,3,13) 21.6556 -DE/DX = 0.0 ! ! A15 A(1,6,7) 109.2901 -DE/DX = 0.0 ! ! A16 A(1,6,8) 109.9853 -DE/DX = 0.0 ! ! A17 A(1,6,14) 112.0427 -DE/DX = 0.0 ! ! A18 A(1,6,15) 140.4727 -DE/DX = 0.0 ! ! A19 A(1,6,16) 95.7648 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.4609 -DE/DX = 0.0 ! ! A21 A(7,6,15) 90.7474 -DE/DX = 0.0 ! ! A22 A(7,6,16) 94.1352 -DE/DX = 0.0 ! ! A23 A(8,6,15) 94.9351 -DE/DX = 0.0 ! ! A24 A(8,6,16) 137.6598 -DE/DX = 0.0 ! ! A25 A(15,6,16) 47.7511 -DE/DX = 0.0 ! ! A26 A(10,9,11) 119.7049 -DE/DX = 0.0 ! ! A27 A(10,9,14) 115.3167 -DE/DX = 0.0 ! ! A28 A(11,9,14) 124.9784 -DE/DX = 0.0 ! ! A29 A(3,11,9) 53.5744 -DE/DX = 0.0 ! ! A30 A(4,11,5) 21.6556 -DE/DX = 0.0 ! ! A31 A(4,11,9) 65.0753 -DE/DX = 0.0 ! ! A32 A(4,11,12) 108.7313 -DE/DX = 0.0 ! ! A33 A(4,11,13) 96.97 -DE/DX = 0.0 ! ! A34 A(5,11,9) 46.5094 -DE/DX = 0.0 ! ! A35 A(5,11,12) 107.206 -DE/DX = 0.0 ! ! A36 A(5,11,13) 115.3836 -DE/DX = 0.0 ! ! A37 A(9,11,12) 121.8386 -DE/DX = 0.0 ! ! A38 A(9,11,13) 121.8612 -DE/DX = 0.0 ! ! A39 A(12,11,13) 116.3 -DE/DX = 0.0 ! ! A40 A(6,14,9) 112.0427 -DE/DX = 0.0 ! ! A41 A(7,14,8) 47.7511 -DE/DX = 0.0 ! ! A42 A(7,14,9) 140.4727 -DE/DX = 0.0 ! ! A43 A(7,14,15) 90.7474 -DE/DX = 0.0 ! ! A44 A(7,14,16) 94.9351 -DE/DX = 0.0 ! ! A45 A(8,14,9) 95.7648 -DE/DX = 0.0 ! ! A46 A(8,14,15) 94.1352 -DE/DX = 0.0 ! ! A47 A(8,14,16) 137.6598 -DE/DX = 0.0 ! ! A48 A(9,14,15) 109.2901 -DE/DX = 0.0 ! ! A49 A(9,14,16) 109.9853 -DE/DX = 0.0 ! ! A50 A(15,14,16) 107.4609 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.1129 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.7135 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 97.5318 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) 97.2564 -DE/DX = 0.0 ! ! D5 D(2,1,3,13) 83.6223 -DE/DX = 0.0 ! ! D6 D(6,1,3,4) 179.8413 -DE/DX = 0.0 ! ! D7 D(6,1,3,5) -0.3323 -DE/DX = 0.0 ! ! D8 D(6,1,3,11) -82.514 -DE/DX = 0.0 ! ! D9 D(6,1,3,12) -82.7894 -DE/DX = 0.0 ! ! D10 D(6,1,3,13) -96.4235 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 64.0376 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -178.2158 -DE/DX = 0.0 ! ! D13 D(2,1,6,14) -56.1166 -DE/DX = 0.0 ! ! D14 D(2,1,6,15) -52.4425 -DE/DX = 0.0 ! ! D15 D(2,1,6,16) -32.4001 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) -115.9184 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) 1.8282 -DE/DX = 0.0 ! ! D18 D(3,1,6,14) 123.9274 -DE/DX = 0.0 ! ! D19 D(3,1,6,15) 127.6015 -DE/DX = 0.0 ! ! D20 D(3,1,6,16) 147.644 -DE/DX = 0.0 ! ! D21 D(1,3,11,9) 68.2549 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -64.2142 -DE/DX = 0.0 ! ! D23 D(10,9,11,3) 97.5318 -DE/DX = 0.0 ! ! D24 D(10,9,11,4) 97.2564 -DE/DX = 0.0 ! ! D25 D(10,9,11,5) 83.6223 -DE/DX = 0.0 ! ! D26 D(10,9,11,12) -0.1129 -DE/DX = 0.0 ! ! D27 D(10,9,11,13) 179.7135 -DE/DX = 0.0 ! ! D28 D(14,9,11,3) -82.514 -DE/DX = 0.0 ! ! D29 D(14,9,11,4) -82.7894 -DE/DX = 0.0 ! ! D30 D(14,9,11,5) -96.4235 -DE/DX = 0.0 ! ! D31 D(14,9,11,12) 179.8413 -DE/DX = 0.0 ! ! D32 D(14,9,11,13) -0.3323 -DE/DX = 0.0 ! ! D33 D(10,9,14,6) -56.1166 -DE/DX = 0.0 ! ! D34 D(10,9,14,7) -52.4425 -DE/DX = 0.0 ! ! D35 D(10,9,14,8) -32.4001 -DE/DX = 0.0 ! ! D36 D(10,9,14,15) 64.0376 -DE/DX = 0.0 ! ! D37 D(10,9,14,16) -178.2158 -DE/DX = 0.0 ! ! D38 D(11,9,14,6) 123.9274 -DE/DX = 0.0 ! ! D39 D(11,9,14,7) 127.6015 -DE/DX = 0.0 ! ! D40 D(11,9,14,8) 147.644 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -115.9184 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 1.8282 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514582 0.120223 -0.241485 2 1 0 1.551688 0.224643 -1.312596 3 6 0 2.134295 0.995379 0.520720 4 1 0 2.683672 1.818814 0.105885 5 1 0 2.116246 0.927024 1.592970 6 6 0 0.726974 -1.062480 0.264359 7 1 0 1.208337 -1.980677 -0.062276 8 1 0 0.719989 -1.066707 1.349286 9 6 0 -1.514148 0.126037 0.241764 10 1 0 -1.550854 0.230710 1.312863 11 6 0 -2.130511 1.003475 -0.520534 12 1 0 -2.676737 1.829048 -0.105785 13 1 0 -2.112724 0.934939 -1.592777 14 6 0 -0.731067 -1.059721 -0.263956 15 1 0 -1.215935 -1.976038 0.062776 16 1 0 -0.724098 -1.064089 -1.348883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315636 2.072320 0.000000 4 H 2.091088 2.415545 1.073289 0.000000 5 H 2.092404 3.042101 1.074578 1.824469 0.000000 6 C 1.508307 2.196275 2.506204 3.486494 2.766480 7 H 2.130653 2.558247 3.170835 4.079342 3.466824 8 H 2.137927 3.073259 2.634195 3.705176 2.446197 9 C 3.067046 3.438765 3.760946 4.528317 3.955642 10 H 3.438765 4.064337 3.846106 4.680821 3.743119 11 C 3.760946 3.846106 4.390085 4.922757 4.744227 12 H 4.528317 4.680821 4.922757 5.364596 5.164504 13 H 3.955642 3.743119 4.744227 5.164504 5.294643 14 C 2.536871 2.821383 3.612403 4.481427 3.937324 15 H 3.455808 3.793992 4.501453 5.441480 4.676826 16 H 2.764166 2.615597 3.988388 4.694718 4.548251 6 7 8 9 10 6 C 0.000000 7 H 1.086962 0.000000 8 H 1.084958 1.751095 0.000000 9 C 2.536871 3.455808 2.764166 0.000000 10 H 2.821383 3.793992 2.615597 1.076828 0.000000 11 C 3.612403 4.501453 3.988388 1.315636 2.072320 12 H 4.481427 5.441480 4.694718 2.091088 2.415545 13 H 3.937324 4.676826 4.548251 2.092404 3.042101 14 C 1.550809 2.156414 2.169830 1.508307 2.196275 15 H 2.156414 2.427500 2.495956 2.130653 2.558247 16 H 2.169830 2.495956 3.060312 2.137927 3.073259 11 12 13 14 15 11 C 0.000000 12 H 1.073289 0.000000 13 H 1.074578 1.824469 0.000000 14 C 2.506204 3.486494 2.766480 0.000000 15 H 3.170835 4.079342 3.466824 1.086962 0.000000 16 H 2.634195 3.705176 2.446197 1.084958 1.751095 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 1.460235 0.109757 -0.468408 2 1 0 1.334336 0.214304 -1.532728 3 6 0 2.186687 0.986056 0.191340 4 1 0 2.665276 1.810562 -0.301704 5 1 0 2.331527 0.917610 1.253910 6 6 0 0.760642 -1.074475 0.150586 7 1 0 1.188650 -1.991734 -0.245562 8 1 0 0.918219 -1.078773 1.224031 9 6 0 -1.460235 0.109757 0.468408 10 1 0 -1.334336 0.214304 1.532728 11 6 0 -2.186687 0.986056 -0.191340 12 1 0 -2.665276 1.810562 0.301704 13 1 0 -2.331527 0.917610 -1.253910 14 6 0 -0.760642 -1.074475 -0.150586 15 1 0 -1.188650 -1.991734 0.245562 16 1 0 -0.918219 -1.078773 -1.224031 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7447526 2.1863776 1.7837854 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16996 -11.16967 -11.16880 -11.16861 -11.15426 Alpha occ. eigenvalues -- -11.15426 -1.09907 -1.04819 -0.97733 -0.86486 Alpha occ. eigenvalues -- -0.75867 -0.75498 -0.64666 -0.63626 -0.60001 Alpha occ. eigenvalues -- -0.59897 -0.55354 -0.52379 -0.50000 -0.47374 Alpha occ. eigenvalues -- -0.46622 -0.36012 -0.35781 Alpha virt. eigenvalues -- 0.19006 0.19674 0.28443 0.28765 0.30651 Alpha virt. eigenvalues -- 0.32444 0.33118 0.35714 0.36477 0.37662 Alpha virt. eigenvalues -- 0.38334 0.38902 0.44017 0.50068 0.52803 Alpha virt. eigenvalues -- 0.59282 0.61878 0.84681 0.90489 0.93238 Alpha virt. eigenvalues -- 0.94763 0.94781 1.01702 1.02383 1.05188 Alpha virt. eigenvalues -- 1.08797 1.09194 1.12180 1.12278 1.14994 Alpha virt. eigenvalues -- 1.19763 1.23011 1.27926 1.30674 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37254 1.40327 1.40428 1.44115 Alpha virt. eigenvalues -- 1.46238 1.48694 1.62144 1.62823 1.65857 Alpha virt. eigenvalues -- 1.72959 1.76964 1.97847 2.18672 2.25577 Alpha virt. eigenvalues -- 2.49050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266732 0.398152 0.549008 -0.051147 -0.055072 0.267084 2 H 0.398152 0.461037 -0.040209 -0.002166 0.002328 -0.041265 3 C 0.549008 -0.040209 5.187645 0.396375 0.399980 -0.078341 4 H -0.051147 -0.002166 0.396375 0.467186 -0.021816 0.002630 5 H -0.055072 0.002328 0.399980 -0.021816 0.471996 -0.001964 6 C 0.267084 -0.041265 -0.078341 0.002630 -0.001964 5.458650 7 H -0.048819 -0.000155 0.000533 -0.000064 0.000080 0.387701 8 H -0.050520 0.002267 0.001955 0.000056 0.002358 0.391218 9 C 0.001771 0.000186 0.000695 0.000006 0.000027 -0.090301 10 H 0.000186 0.000019 0.000059 0.000001 0.000028 -0.000404 11 C 0.000695 0.000059 -0.000064 0.000004 0.000000 0.000849 12 H 0.000006 0.000001 0.000004 0.000000 0.000000 -0.000071 13 H 0.000027 0.000028 0.000000 0.000000 0.000000 0.000001 14 C -0.090301 -0.000404 0.000849 -0.000071 0.000001 0.248406 15 H 0.003922 -0.000024 -0.000049 0.000001 0.000000 -0.045025 16 H -0.001261 0.001947 0.000081 0.000001 0.000004 -0.041201 7 8 9 10 11 12 1 C -0.048819 -0.050520 0.001771 0.000186 0.000695 0.000006 2 H -0.000155 0.002267 0.000186 0.000019 0.000059 0.000001 3 C 0.000533 0.001955 0.000695 0.000059 -0.000064 0.000004 4 H -0.000064 0.000056 0.000006 0.000001 0.000004 0.000000 5 H 0.000080 0.002358 0.000027 0.000028 0.000000 0.000000 6 C 0.387701 0.391218 -0.090301 -0.000404 0.000849 -0.000071 7 H 0.503820 -0.023224 0.003922 -0.000024 -0.000049 0.000001 8 H -0.023224 0.501007 -0.001261 0.001947 0.000081 0.000001 9 C 0.003922 -0.001261 5.266732 0.398152 0.549008 -0.051147 10 H -0.000024 0.001947 0.398152 0.461037 -0.040209 -0.002166 11 C -0.000049 0.000081 0.549008 -0.040209 5.187645 0.396375 12 H 0.000001 0.000001 -0.051147 -0.002166 0.396375 0.467186 13 H 0.000000 0.000004 -0.055072 0.002328 0.399980 -0.021816 14 C -0.045025 -0.041201 0.267084 -0.041265 -0.078341 0.002630 15 H -0.001411 -0.001290 -0.048819 -0.000155 0.000533 -0.000064 16 H -0.001290 0.002908 -0.050520 0.002267 0.001955 0.000056 13 14 15 16 1 C 0.000027 -0.090301 0.003922 -0.001261 2 H 0.000028 -0.000404 -0.000024 0.001947 3 C 0.000000 0.000849 -0.000049 0.000081 4 H 0.000000 -0.000071 0.000001 0.000001 5 H 0.000000 0.000001 0.000000 0.000004 6 C 0.000001 0.248406 -0.045025 -0.041201 7 H 0.000000 -0.045025 -0.001411 -0.001290 8 H 0.000004 -0.041201 -0.001290 0.002908 9 C -0.055072 0.267084 -0.048819 -0.050520 10 H 0.002328 -0.041265 -0.000155 0.002267 11 C 0.399980 -0.078341 0.000533 0.001955 12 H -0.021816 0.002630 -0.000064 0.000056 13 H 0.471996 -0.001964 0.000080 0.002358 14 C -0.001964 5.458650 0.387701 0.391218 15 H 0.000080 0.387701 0.503820 -0.023224 16 H 0.002358 0.391218 -0.023224 0.501007 Mulliken atomic charges: 1 1 C -0.190463 2 H 0.218199 3 C -0.418522 4 H 0.209004 5 H 0.202049 6 C -0.457966 7 H 0.224005 8 H 0.213694 9 C -0.190463 10 H 0.218199 11 C -0.418522 12 H 0.209004 13 H 0.202049 14 C -0.457966 15 H 0.224005 16 H 0.213694 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027736 3 C -0.007469 6 C -0.020266 9 C 0.027736 11 C -0.007469 14 C -0.020266 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.012788 2 H 0.013558 3 C -0.133318 4 H 0.032795 5 H 0.035501 6 C 0.101864 7 H -0.042523 8 H -0.020664 9 C 0.012788 10 H 0.013558 11 C -0.133318 12 H 0.032795 13 H 0.035501 14 C 0.101864 15 H -0.042523 16 H -0.020664 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.026346 2 H 0.000000 3 C -0.065023 4 H 0.000000 5 H 0.000000 6 C 0.038677 7 H 0.000000 8 H 0.000000 9 C 0.026346 10 H 0.000000 11 C -0.065023 12 H 0.000000 13 H 0.000000 14 C 0.038677 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 735.8590 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3804 Z= 0.0000 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7347 YY= -38.3911 ZZ= -36.3670 XY= 0.0000 XZ= 0.6159 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9038 YY= 0.4398 ZZ= 2.4639 XY= 0.0000 XZ= 0.6159 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.2411 ZZZ= 0.0000 XYY= 0.0000 XXY= 8.2208 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.8688 YYZ= 0.0000 XYZ= -0.3078 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2363 YYYY= -250.2905 ZZZZ= -92.9494 XXXY= 0.0000 XXXZ= 8.4091 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.2411 ZZZY= 0.0000 XXYY= -136.6695 XXZZ= -121.0318 YYZZ= -59.6711 XXYZ= 0.0000 YYXZ= -3.8674 ZZXY= 0.0000 N-N= 2.187353395661D+02 E-N=-9.757217813229D+02 KE= 2.312793866440D+02 Exact polarizability: 54.733 0.000 59.717 9.353 0.000 53.754 Approx polarizability: 40.409 0.000 50.333 8.580 0.000 50.307 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -2.8513 -1.5416 -0.0004 0.0001 0.0003 0.6751 Low frequencies --- 63.3155 97.9976 113.3462 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 63.3154 97.9975 113.3462 Red. masses -- 2.4663 2.2026 2.1806 Frc consts -- 0.0058 0.0125 0.0165 IR Inten -- 0.0310 0.0255 0.0133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.03 -0.12 0.12 0.02 0.13 -0.07 0.00 2 1 -0.20 0.26 0.07 -0.37 0.27 0.07 0.27 -0.25 -0.04 3 6 0.21 -0.11 0.03 0.13 -0.03 -0.05 0.11 0.00 -0.07 4 1 0.21 -0.08 0.07 0.08 -0.01 -0.06 0.23 -0.13 -0.16 5 1 0.41 -0.29 -0.01 0.39 -0.18 -0.09 -0.03 0.18 -0.04 6 6 0.00 0.04 -0.02 -0.02 0.07 0.03 -0.02 0.07 0.10 7 1 0.00 0.06 -0.09 0.05 0.10 0.02 0.00 -0.01 0.29 8 1 0.04 -0.03 -0.03 -0.01 0.08 0.03 -0.16 0.22 0.12 9 6 0.01 0.08 -0.03 -0.12 -0.12 0.02 -0.13 -0.07 0.00 10 1 0.20 0.26 -0.07 -0.37 -0.27 0.07 -0.27 -0.25 0.04 11 6 -0.21 -0.11 -0.03 0.13 0.03 -0.05 -0.11 0.00 0.07 12 1 -0.21 -0.08 -0.07 0.08 0.01 -0.06 -0.23 -0.13 0.16 13 1 -0.41 -0.29 0.01 0.39 0.18 -0.09 0.03 0.18 0.04 14 6 0.00 0.04 0.02 -0.02 -0.07 0.03 0.02 0.07 -0.10 15 1 0.00 0.06 0.09 0.05 -0.10 0.02 0.00 -0.01 -0.29 16 1 -0.04 -0.03 0.03 -0.01 -0.08 0.03 0.16 0.22 -0.12 4 5 6 A A A Frequencies -- 289.8204 386.6023 465.5236 Red. masses -- 2.1467 1.7106 2.1414 Frc consts -- 0.1062 0.1506 0.2734 IR Inten -- 0.0334 2.8034 0.4526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.10 0.03 0.06 -0.06 0.07 -0.01 0.12 2 1 -0.37 0.03 0.13 0.27 -0.04 -0.10 0.07 -0.03 0.11 3 6 -0.01 0.02 -0.06 0.03 -0.02 0.04 0.07 0.11 -0.03 4 1 -0.17 0.04 -0.19 0.30 -0.13 0.12 -0.05 0.07 -0.23 5 1 0.25 0.03 -0.10 -0.24 0.02 0.08 0.20 0.31 -0.03 6 6 -0.03 -0.03 0.14 -0.07 0.13 -0.01 0.04 -0.10 -0.03 7 1 0.10 -0.03 0.27 0.06 0.09 0.22 -0.02 -0.02 -0.28 8 1 -0.21 0.08 0.16 -0.17 0.33 0.01 0.10 -0.37 -0.04 9 6 0.13 0.00 -0.10 0.03 -0.06 -0.06 -0.07 -0.01 -0.12 10 1 0.37 0.03 -0.13 0.27 0.04 -0.10 -0.07 -0.03 -0.11 11 6 0.01 0.02 0.06 0.03 0.02 0.04 -0.07 0.11 0.03 12 1 0.17 0.04 0.19 0.30 0.13 0.12 0.05 0.07 0.23 13 1 -0.25 0.03 0.10 -0.24 -0.02 0.08 -0.20 0.31 0.03 14 6 0.03 -0.03 -0.14 -0.07 -0.13 -0.01 -0.04 -0.10 0.03 15 1 -0.10 -0.03 -0.27 0.06 -0.09 0.22 0.02 -0.02 0.28 16 1 0.21 0.08 -0.16 -0.17 -0.33 0.01 -0.10 -0.37 0.04 7 8 9 A A A Frequencies -- 483.6329 683.0750 729.3216 Red. masses -- 2.0144 1.4804 1.4005 Frc consts -- 0.2776 0.4070 0.4389 IR Inten -- 0.2437 8.0802 17.3731 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.11 0.12 -0.04 -0.05 -0.09 0.03 0.00 2 1 0.19 -0.09 0.08 -0.14 0.16 0.00 0.08 -0.16 -0.04 3 6 0.08 0.10 -0.03 0.00 0.03 0.01 -0.02 -0.04 -0.01 4 1 0.18 -0.09 -0.26 -0.38 0.33 0.14 0.32 -0.25 -0.03 5 1 0.05 0.39 0.00 0.24 -0.21 -0.04 -0.26 0.06 0.03 6 6 -0.12 -0.01 -0.05 0.05 -0.02 0.01 0.07 0.01 0.04 7 1 -0.12 0.06 -0.22 -0.02 -0.12 0.17 0.05 0.13 -0.26 8 1 -0.14 -0.24 -0.04 0.00 0.13 0.02 0.28 -0.21 0.00 9 6 0.02 -0.02 0.11 -0.12 -0.04 0.05 -0.09 -0.03 0.00 10 1 0.19 0.09 0.08 0.14 0.16 0.00 0.08 0.16 -0.04 11 6 0.08 -0.10 -0.03 0.00 0.03 -0.01 -0.02 0.04 -0.01 12 1 0.18 0.09 -0.26 0.38 0.33 -0.14 0.32 0.25 -0.03 13 1 0.05 -0.39 0.00 -0.24 -0.21 0.04 -0.26 -0.06 0.03 14 6 -0.12 0.01 -0.05 -0.05 -0.02 -0.01 0.07 -0.01 0.04 15 1 -0.12 -0.06 -0.22 0.02 -0.12 -0.17 0.05 -0.13 -0.26 16 1 -0.14 0.24 -0.04 0.00 0.13 -0.02 0.28 0.21 0.00 10 11 12 A A A Frequencies -- 878.1489 929.0042 1050.9485 Red. masses -- 2.3741 1.9781 1.3508 Frc consts -- 1.0786 1.0059 0.8790 IR Inten -- 0.1831 0.4093 2.9391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.07 -0.06 -0.06 0.10 0.01 0.00 -0.01 2 1 0.10 0.05 -0.09 0.02 -0.02 0.10 -0.15 -0.24 -0.01 3 6 0.04 0.06 0.00 -0.04 -0.06 0.02 0.01 0.02 -0.05 4 1 0.33 -0.02 0.15 -0.09 -0.22 -0.29 0.10 0.15 0.27 5 1 -0.17 -0.02 0.03 0.11 0.21 0.01 -0.19 -0.27 -0.03 6 6 0.08 -0.17 0.03 0.09 0.05 -0.11 0.04 0.03 0.10 7 1 0.38 -0.13 0.27 0.33 0.04 0.18 -0.04 0.12 -0.22 8 1 -0.02 0.12 0.05 -0.21 0.24 -0.06 0.06 -0.33 0.10 9 6 0.02 0.12 0.07 -0.06 0.06 0.10 -0.01 0.00 0.01 10 1 -0.10 0.05 0.09 0.02 0.02 0.10 0.15 -0.24 0.01 11 6 -0.04 0.06 0.00 -0.04 0.06 0.02 -0.01 0.02 0.05 12 1 -0.33 -0.02 -0.15 -0.09 0.22 -0.29 -0.10 0.15 -0.27 13 1 0.17 -0.02 -0.03 0.11 -0.21 0.01 0.19 -0.27 0.03 14 6 -0.08 -0.17 -0.03 0.09 -0.05 -0.11 -0.04 0.03 -0.10 15 1 -0.38 -0.13 -0.27 0.33 -0.04 0.18 0.04 0.12 0.22 16 1 0.02 0.12 -0.05 -0.21 -0.24 -0.06 -0.06 -0.33 -0.10 13 14 15 A A A Frequencies -- 1072.5328 1077.2840 1108.3200 Red. masses -- 1.8484 3.0873 1.2250 Frc consts -- 1.2527 2.1110 0.8865 IR Inten -- 13.2454 0.6016 100.8281 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.02 -0.03 -0.04 0.05 0.01 -0.01 0.00 2 1 0.05 -0.09 0.01 0.02 -0.09 0.05 0.21 -0.17 -0.04 3 6 0.01 -0.06 0.00 -0.05 -0.06 0.02 -0.08 0.05 0.01 4 1 -0.42 0.17 -0.03 -0.06 -0.19 -0.20 0.19 -0.14 -0.04 5 1 0.03 0.02 0.00 0.10 0.06 0.00 0.48 -0.34 -0.09 6 6 -0.03 0.17 0.02 0.27 0.09 0.02 -0.01 0.03 0.00 7 1 -0.02 0.30 -0.30 0.35 0.14 -0.02 -0.01 0.05 -0.06 8 1 0.22 -0.12 -0.03 0.37 0.16 0.01 0.02 -0.02 0.00 9 6 0.04 0.06 0.02 0.03 -0.04 -0.05 0.01 0.01 0.00 10 1 0.05 0.09 0.01 -0.02 -0.09 -0.05 0.21 0.17 -0.04 11 6 0.01 0.06 0.00 0.05 -0.06 -0.02 -0.08 -0.05 0.01 12 1 -0.42 -0.17 -0.03 0.06 -0.19 0.20 0.19 0.14 -0.04 13 1 0.03 -0.02 0.00 -0.10 0.06 0.00 0.48 0.34 -0.09 14 6 -0.03 -0.17 0.02 -0.27 0.09 -0.02 -0.01 -0.03 0.00 15 1 -0.02 -0.30 -0.30 -0.35 0.14 0.02 -0.01 -0.05 -0.06 16 1 0.22 0.12 -0.03 -0.37 0.16 -0.01 0.02 0.02 0.00 16 17 18 A A A Frequencies -- 1110.6801 1158.9693 1163.0928 Red. masses -- 1.2526 1.2155 1.1878 Frc consts -- 0.9104 0.9619 0.9467 IR Inten -- 43.0615 0.9518 0.6502 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.05 -0.02 -0.04 -0.06 0.04 0.01 2 1 0.16 -0.12 -0.03 -0.14 0.40 0.02 0.46 -0.31 -0.09 3 6 -0.08 0.06 0.01 -0.04 -0.01 0.05 0.04 -0.03 -0.01 4 1 0.29 -0.18 -0.04 0.10 -0.25 -0.24 -0.32 0.21 0.05 5 1 0.46 -0.33 -0.09 0.11 0.23 0.04 0.13 -0.08 -0.02 6 6 -0.01 0.00 0.00 -0.02 0.02 0.02 -0.01 -0.01 -0.01 7 1 -0.04 -0.01 -0.01 -0.17 -0.04 -0.02 0.07 0.04 -0.02 8 1 -0.03 -0.01 0.00 0.28 0.08 -0.03 -0.04 0.02 0.00 9 6 -0.01 0.00 0.00 0.05 0.02 -0.04 0.06 0.04 -0.01 10 1 -0.16 -0.12 0.03 -0.14 -0.40 0.02 -0.46 -0.31 0.09 11 6 0.08 0.06 -0.01 -0.04 0.01 0.05 -0.04 -0.03 0.01 12 1 -0.29 -0.18 0.04 0.10 0.25 -0.24 0.32 0.21 -0.05 13 1 -0.46 -0.33 0.09 0.11 -0.23 0.04 -0.13 -0.08 0.02 14 6 0.01 0.00 0.00 -0.02 -0.02 0.02 0.01 -0.01 0.01 15 1 0.04 -0.01 0.01 -0.17 0.04 -0.02 -0.07 0.04 0.02 16 1 0.03 -0.01 0.00 0.28 -0.08 -0.03 0.04 0.02 0.00 19 20 21 A A A Frequencies -- 1181.0189 1306.2902 1376.3124 Red. masses -- 1.3550 1.9528 1.1609 Frc consts -- 1.1136 1.9633 1.2956 IR Inten -- 6.9621 0.0133 0.5831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 -0.03 0.02 0.06 -0.11 -0.05 0.02 0.01 2 1 0.49 -0.03 -0.11 0.18 0.27 -0.11 0.04 -0.05 -0.01 3 6 0.03 -0.04 0.03 -0.03 -0.05 0.05 0.02 0.01 0.00 4 1 -0.30 0.06 -0.12 -0.16 -0.15 -0.25 0.05 0.00 0.03 5 1 0.18 0.15 0.02 0.18 0.23 0.03 -0.02 0.04 0.01 6 6 0.00 -0.05 0.01 -0.01 -0.01 0.14 0.06 0.00 0.02 7 1 -0.11 -0.11 0.05 -0.10 0.06 -0.14 -0.58 -0.34 0.10 8 1 0.17 0.11 -0.01 0.07 -0.30 0.12 0.12 0.06 0.01 9 6 -0.06 -0.07 -0.03 -0.02 0.06 0.11 0.05 0.02 -0.01 10 1 0.49 0.03 -0.11 -0.18 0.27 0.11 -0.04 -0.05 0.01 11 6 0.03 0.04 0.03 0.03 -0.05 -0.05 -0.02 0.01 0.00 12 1 -0.30 -0.06 -0.12 0.16 -0.15 0.25 -0.05 0.00 -0.03 13 1 0.18 -0.15 0.02 -0.18 0.23 -0.03 0.02 0.04 -0.01 14 6 0.00 0.05 0.01 0.01 -0.01 -0.14 -0.06 0.00 -0.02 15 1 -0.11 0.11 0.05 0.10 0.06 0.14 0.58 -0.34 -0.10 16 1 0.17 -0.11 -0.01 -0.07 -0.30 -0.12 -0.12 0.06 -0.01 22 23 24 A A A Frequencies -- 1386.9921 1464.0789 1465.2207 Red. masses -- 1.3261 1.2616 1.2489 Frc consts -- 1.5031 1.5933 1.5797 IR Inten -- 0.6766 0.0426 1.3039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.07 0.01 0.00 0.06 0.01 -0.01 0.06 2 1 -0.01 -0.09 0.07 0.34 0.47 0.07 0.35 0.49 0.07 3 6 0.02 0.04 -0.03 -0.02 -0.02 -0.08 -0.02 -0.01 -0.08 4 1 0.10 0.10 0.16 0.00 -0.01 -0.03 0.00 0.01 -0.01 5 1 -0.07 -0.09 -0.01 -0.19 -0.25 -0.07 -0.17 -0.24 -0.08 6 6 -0.02 0.01 -0.06 0.03 0.01 0.00 -0.01 -0.01 0.02 7 1 -0.20 -0.13 0.06 -0.04 -0.02 0.00 0.13 0.06 0.01 8 1 0.45 0.36 -0.13 -0.19 -0.08 0.03 0.01 -0.05 0.02 9 6 -0.03 0.04 0.07 -0.01 0.00 -0.06 0.01 0.01 0.06 10 1 -0.01 0.09 0.07 -0.34 0.47 -0.07 0.35 -0.49 0.07 11 6 0.02 -0.04 -0.03 0.02 -0.02 0.08 -0.02 0.01 -0.08 12 1 0.10 -0.10 0.16 0.00 -0.01 0.03 0.00 -0.01 -0.01 13 1 -0.07 0.09 -0.01 0.19 -0.25 0.07 -0.17 0.24 -0.08 14 6 -0.02 -0.01 -0.06 -0.03 0.01 0.00 -0.01 0.01 0.02 15 1 -0.20 0.13 0.06 0.04 -0.02 0.00 0.13 -0.06 0.01 16 1 0.45 -0.36 -0.13 0.19 -0.08 -0.03 0.01 0.05 0.02 25 26 27 A A A Frequencies -- 1484.1750 1511.5060 1614.3998 Red. masses -- 1.2421 1.3229 1.1717 Frc consts -- 1.6120 1.7807 1.7992 IR Inten -- 1.0474 1.4522 2.2909 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.03 0.01 -0.02 -0.03 -0.04 -0.06 -0.02 2 1 -0.13 -0.15 -0.03 -0.06 -0.04 -0.03 0.10 0.16 -0.02 3 6 0.00 -0.01 0.02 0.00 0.01 0.02 -0.01 -0.01 -0.02 4 1 -0.04 -0.06 -0.09 0.02 0.04 0.06 0.18 0.15 0.40 5 1 0.01 0.04 0.02 0.09 0.09 0.01 0.23 0.34 -0.01 6 6 0.07 0.02 -0.05 -0.08 -0.08 0.01 0.02 0.00 0.01 7 1 -0.04 -0.06 0.01 0.57 0.24 -0.04 -0.01 0.07 -0.17 8 1 -0.62 -0.20 0.05 0.24 0.12 -0.03 -0.16 0.09 0.03 9 6 -0.01 0.03 0.03 0.01 0.02 -0.03 0.04 -0.06 0.02 10 1 0.13 -0.15 0.03 -0.06 0.04 -0.03 -0.10 0.16 0.02 11 6 0.00 -0.01 -0.02 0.00 -0.01 0.02 0.01 -0.01 0.02 12 1 0.04 -0.06 0.09 0.02 -0.04 0.06 -0.18 0.15 -0.40 13 1 -0.01 0.04 -0.02 0.09 -0.09 0.01 -0.23 0.34 0.01 14 6 -0.07 0.02 0.05 -0.08 0.08 0.01 -0.02 0.00 -0.01 15 1 0.04 -0.06 -0.01 0.57 -0.24 -0.04 0.01 0.07 0.17 16 1 0.62 -0.20 -0.05 0.24 -0.12 -0.03 0.16 0.09 -0.03 28 29 30 A A A Frequencies -- 1617.6905 1645.5925 1650.0076 Red. masses -- 1.1926 1.0836 1.1031 Frc consts -- 1.8387 1.7288 1.7695 IR Inten -- 3.0643 15.8120 1.3082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 -0.02 0.01 0.00 0.00 -0.02 -0.01 0.00 2 1 0.11 0.18 -0.02 0.00 0.02 0.01 0.05 0.04 0.00 3 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 4 1 0.19 0.16 0.43 -0.01 -0.01 -0.02 0.05 0.05 0.13 5 1 0.24 0.36 -0.02 -0.02 -0.02 0.00 0.08 0.10 -0.01 6 6 0.02 0.02 0.01 0.02 -0.04 0.03 -0.01 0.05 -0.03 7 1 -0.03 0.02 -0.05 -0.11 0.13 -0.47 0.12 -0.11 0.44 8 1 -0.11 -0.05 0.02 -0.21 0.45 0.05 0.14 -0.46 -0.04 9 6 -0.05 0.07 -0.02 0.01 0.00 0.00 0.02 -0.01 0.00 10 1 0.11 -0.18 -0.02 0.00 -0.02 0.01 -0.05 0.04 0.00 11 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 12 1 0.19 -0.16 0.43 -0.01 0.01 -0.02 -0.05 0.05 -0.13 13 1 0.24 -0.36 -0.02 -0.02 0.02 0.00 -0.08 0.10 0.01 14 6 0.02 -0.02 0.01 0.02 0.04 0.03 0.01 0.05 0.03 15 1 -0.03 -0.02 -0.05 -0.11 -0.13 -0.47 -0.12 -0.11 -0.44 16 1 -0.11 0.05 0.02 -0.21 -0.45 0.05 -0.14 -0.46 0.04 31 32 33 A A A Frequencies -- 1858.2527 1858.7558 3184.2446 Red. masses -- 4.0320 4.0976 1.0616 Frc consts -- 8.2032 8.3410 6.3421 IR Inten -- 8.7242 6.5725 15.8811 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.20 0.10 0.16 0.20 0.10 0.00 0.00 0.00 2 1 -0.13 -0.23 0.13 -0.13 -0.22 0.13 0.00 0.00 0.00 3 6 -0.14 -0.17 -0.12 -0.14 -0.17 -0.12 0.00 0.00 0.00 4 1 0.03 -0.04 0.33 0.03 -0.05 0.33 0.00 0.00 0.00 5 1 0.17 0.29 -0.17 0.17 0.29 -0.17 0.00 0.00 -0.01 6 6 -0.02 -0.02 -0.01 -0.02 -0.03 -0.01 -0.02 0.04 0.00 7 1 -0.05 -0.06 0.05 -0.06 -0.06 0.02 0.24 -0.54 -0.24 8 1 0.09 0.07 -0.02 0.06 0.10 -0.01 0.04 0.01 0.30 9 6 0.15 -0.20 0.10 -0.16 0.20 -0.10 0.00 0.00 0.00 10 1 -0.13 0.23 0.13 0.13 -0.22 -0.13 0.00 0.00 0.00 11 6 -0.14 0.17 -0.12 0.14 -0.17 0.12 0.00 0.00 0.00 12 1 0.03 0.04 0.33 -0.03 -0.05 -0.33 0.00 0.00 0.00 13 1 0.17 -0.29 -0.17 -0.17 0.29 0.17 0.00 0.00 -0.01 14 6 -0.02 0.02 -0.01 0.02 -0.03 0.01 -0.02 -0.04 0.00 15 1 -0.05 0.06 0.05 0.06 -0.06 -0.02 0.24 0.54 -0.24 16 1 0.09 -0.07 -0.02 -0.06 0.10 0.01 0.04 -0.01 0.30 34 35 36 A A A Frequencies -- 3197.8371 3224.8332 3241.1940 Red. masses -- 1.0594 1.1020 1.0987 Frc consts -- 6.3830 6.7522 6.8003 IR Inten -- 51.6811 7.1357 27.2880 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 1 0.00 0.00 -0.01 0.01 0.00 0.06 -0.02 0.01 -0.11 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 5 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 6 6 0.02 -0.04 0.02 -0.01 0.03 0.06 0.00 -0.02 -0.06 7 1 -0.22 0.48 0.22 0.16 -0.34 -0.14 -0.12 0.24 0.10 8 1 -0.05 -0.01 -0.40 -0.08 0.00 -0.57 0.09 0.00 0.63 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.00 0.01 -0.01 0.00 -0.06 -0.02 -0.01 -0.11 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 13 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 14 6 -0.02 -0.04 -0.02 0.01 0.03 -0.06 0.00 0.02 -0.06 15 1 0.22 0.48 -0.22 -0.16 -0.34 0.14 -0.12 -0.24 0.10 16 1 0.05 -0.01 0.40 0.08 0.00 0.57 0.09 0.00 0.63 37 38 39 A A A Frequencies -- 3303.1824 3304.8860 3316.4994 Red. masses -- 1.0703 1.0689 1.0852 Frc consts -- 6.8806 6.8785 7.0327 IR Inten -- 2.0898 37.2304 6.3867 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.04 0.00 0.01 -0.04 -0.01 0.00 -0.04 2 1 0.06 -0.05 0.53 0.06 -0.05 0.50 0.05 -0.04 0.45 3 6 -0.02 -0.02 -0.01 -0.02 -0.02 -0.01 0.02 0.02 0.03 4 1 0.15 0.26 -0.16 0.16 0.28 -0.17 -0.11 -0.20 0.13 5 1 0.04 -0.02 0.29 0.04 -0.02 0.31 -0.06 0.03 -0.46 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.01 0.03 0.01 -0.01 0.03 0.01 -0.01 0.03 0.01 8 1 0.00 0.00 0.04 0.01 0.00 0.09 0.01 0.00 0.05 9 6 0.00 0.01 0.04 0.00 -0.01 -0.04 -0.01 0.00 -0.04 10 1 -0.06 -0.05 -0.53 0.06 0.05 0.50 0.05 0.04 0.45 11 6 0.02 -0.02 0.01 -0.02 0.02 -0.01 0.02 -0.02 0.03 12 1 -0.15 0.26 0.16 0.16 -0.28 -0.17 -0.11 0.20 0.13 13 1 -0.04 -0.02 -0.29 0.04 0.02 0.31 -0.06 -0.03 -0.46 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.01 0.03 -0.01 -0.01 -0.03 0.01 -0.01 -0.03 0.01 16 1 0.00 0.00 -0.04 0.01 0.00 0.09 0.01 0.00 0.05 40 41 42 A A A Frequencies -- 3316.6143 3385.4992 3385.8831 Red. masses -- 1.0835 1.1139 1.1138 Frc consts -- 7.0219 7.5219 7.5233 IR Inten -- 2.6225 9.9439 32.0475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 2 1 0.05 -0.04 0.43 0.01 -0.01 0.11 -0.02 0.01 -0.12 3 6 0.02 0.02 0.03 0.02 0.04 -0.05 -0.02 -0.04 0.05 4 1 -0.12 -0.22 0.14 -0.25 -0.42 0.25 0.25 0.42 -0.25 5 1 -0.06 0.03 -0.47 0.06 -0.02 0.42 -0.06 0.02 -0.42 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 9 6 0.01 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.01 10 1 -0.05 -0.04 -0.43 -0.01 -0.01 -0.11 -0.02 -0.01 -0.12 11 6 -0.02 0.02 -0.03 -0.02 0.04 0.05 -0.02 0.04 0.05 12 1 0.12 -0.22 -0.14 0.25 -0.42 -0.25 0.25 -0.42 -0.25 13 1 0.06 0.03 0.47 -0.06 -0.02 -0.42 -0.06 -0.02 -0.42 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 314.15473 825.448071011.74795 X 0.99996 0.00000 0.00921 Y 0.00000 1.00000 0.00000 Z -0.00921 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27570 0.10493 0.08561 Rotational constants (GHZ): 5.74475 2.18638 1.78379 Zero-point vibrational energy 401601.8 (Joules/Mol) 95.98514 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.10 141.00 163.08 416.99 556.23 (Kelvin) 669.78 695.84 982.79 1049.33 1263.46 1336.63 1512.08 1543.13 1549.97 1594.62 1598.02 1667.50 1673.43 1699.22 1879.46 1980.20 1995.57 2106.48 2108.12 2135.39 2174.72 2322.76 2327.49 2367.64 2373.99 2673.61 2674.33 4581.41 4600.97 4639.81 4663.35 4752.54 4754.99 4771.70 4771.86 4870.97 4871.52 Zero-point correction= 0.152962 (Hartree/Particle) Thermal correction to Energy= 0.159873 Thermal correction to Enthalpy= 0.160817 Thermal correction to Gibbs Free Energy= 0.121529 Sum of electronic and zero-point Energies= -231.538705 Sum of electronic and thermal Energies= -231.531794 Sum of electronic and thermal Enthalpies= -231.530850 Sum of electronic and thermal Free Energies= -231.570138 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.322 23.329 82.689 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.064 Vibrational 98.544 17.367 16.496 Vibration 1 0.597 1.972 4.351 Vibration 2 0.603 1.951 3.494 Vibration 3 0.607 1.938 3.211 Vibration 4 0.686 1.693 1.475 Vibration 5 0.755 1.499 1.013 Vibration 6 0.823 1.327 0.750 Vibration 7 0.840 1.286 0.700 Q Log10(Q) Ln(Q) Total Bot 0.126074D-55 -55.899374 -128.713066 Total V=0 0.287169D+15 14.458137 33.291091 Vib (Bot) 0.235250D-68 -68.628471 -158.022894 Vib (Bot) 1 0.326020D+01 0.513245 1.181790 Vib (Bot) 2 0.209502D+01 0.321188 0.739562 Vib (Bot) 3 0.180565D+01 0.256635 0.590923 Vib (Bot) 4 0.659899D+00 -0.180523 -0.415669 Vib (Bot) 5 0.465508D+00 -0.332073 -0.764626 Vib (Bot) 6 0.363696D+00 -0.439262 -1.011438 Vib (Bot) 7 0.344734D+00 -0.462516 -1.064982 Vib (V=0) 0.535847D+02 1.729041 3.981263 Vib (V=0) 1 0.379832D+01 0.579592 1.334559 Vib (V=0) 2 0.265386D+01 0.423877 0.976014 Vib (V=0) 3 0.237360D+01 0.375408 0.864409 Vib (V=0) 4 0.132793D+01 0.123175 0.283620 Vib (V=0) 5 0.118315D+01 0.073041 0.168183 Vib (V=0) 6 0.111828D+01 0.048552 0.111795 Vib (V=0) 7 0.110732D+01 0.044274 0.101946 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183358D+06 5.263299 12.119194 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013145 -0.000014856 -0.000016789 2 1 -0.000000171 -0.000002569 -0.000000784 3 6 0.000008458 0.000017256 0.000011518 4 1 -0.000002548 -0.000001678 0.000001733 5 1 0.000003784 0.000000552 0.000008968 6 6 0.000005047 -0.000002639 0.000009548 7 1 -0.000001247 0.000001943 -0.000000275 8 1 0.000004623 0.000001982 -0.000009707 9 6 0.000013088 -0.000014904 0.000016791 10 1 0.000000161 -0.000002569 0.000000785 11 6 -0.000008392 0.000017287 -0.000011519 12 1 0.000002542 -0.000001688 -0.000001733 13 1 -0.000003782 0.000000566 -0.000008969 14 6 -0.000005057 -0.000002620 -0.000009548 15 1 0.000001254 0.000001938 0.000000274 16 1 -0.000004615 0.000002000 0.000009706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017287 RMS 0.000008012 1|1|UNPC-CHWS-138|Freq|RHF|3-21G|C6H10|LEB09|08-Feb-2013|0||# opt=calc all hf/3-21g geom=connectivity||irc||0,1|C,1.5145824345,0.120222759,-0 .2414852916|H,1.5516876053,0.2246428278,-1.3125956168|C,2.1342948599,0 .9953793007,0.5207198927|H,2.6836720672,1.8188143604,0.1058845067|H,2. 1162462586,0.9270241029,1.5929701363|C,0.7269742648,-1.0624800057,0.26 43587293|H,1.2083367684,-1.9806774591,-0.0622762639|H,0.7199893002,-1. 0667068752,1.3492860674|C,-1.5141484817,0.1260366474,0.2417635232|H,-1 .5508540261,0.2307104466,1.3128628519|C,-2.1305113774,1.0034753816,-0. 5205338287|H,-2.6767370204,1.8290479725,-0.1057851641|H,-2.112724409,0 .93493891,-1.5927768717|C,-0.731066886,-1.0597211987,-0.2639559415|H,- 1.2159354909,-1.976037642,0.0627755285|H,-0.7240983474,-1.0640888484,- 1.3488828276||Version=EM64W-G09RevC.01|State=1-A|HF=-231.691667|RMSD=6 .094e-009|RMSF=8.012e-006|ZeroPoint=0.1529621|Thermal=0.1598732|Dipole =-0.000286,-0.149671,0.0000079|DipoleDeriv=-0.0953732,0.16478,0.028397 8,0.2213363,0.0276354,0.0388123,-0.0837969,-0.0218357,0.1061017,0.1055 787,-0.0531998,-0.0137545,-0.068805,0.0493388,0.0095437,0.0176261,0.01 91038,-0.1142432,-0.3147929,0.1251909,-0.0537004,0.1057996,-0.1533852, -0.0768925,-0.0093739,-0.0689404,0.0682228,0.0825589,-0.123161,0.02031 31,-0.151124,-0.0127711,0.0299726,0.0298026,0.0539891,0.0285968,0.1298 645,-0.0550859,0.02609,-0.0510556,0.080393,0.0412941,-0.0048539,0.0025 48,-0.1037553,0.1173552,-0.0477553,-0.0070674,-0.0372021,0.100426,0.03 31625,-0.0033989,-0.0546345,0.08781,-0.0524693,0.0744676,-0.0035411,0. 058252,-0.1401638,-0.0489142,0.0500632,-0.0479405,0.0650635,0.0274545, -0.0355912,0.0032495,-0.0345363,0.048346,-0.0322973,0.0037768,0.037782 7,-0.137792,-0.0968473,-0.1643012,0.0282666,-0.2208692,0.0291078,-0.03 89125,-0.0836896,0.022164,0.1061035,0.1060442,0.0529816,-0.0137965,0.0 685901,0.0488703,-0.0095082,0.0175457,-0.0191882,-0.1142402,-0.3156735 ,-0.1245762,-0.0533929,-0.1051802,-0.1524893,0.0771205,-0.0090992,0.06 8999,0.0682075,0.0836059,0.1227948,0.0201855,0.1507587,-0.013827,-0.03 00455,0.0295802,-0.0540982,0.0286057,0.1302695,0.0548979,0.0259262,0.0 508644,0.0799834,-0.0414129,-0.004869,-0.0025488,-0.1037506,0.1176798, 0.0476886,-0.0071991,0.0371358,0.1001038,-0.0331365,-0.003194,0.054645 8,0.0878078,-0.0529779,-0.0748012,-0.0033462,-0.05858,-0.1396451,0.048 9489,0.0502522,0.0477703,0.0650533,0.0277228,0.0356704,0.0033692,0.034 6155,0.048077,0.0322651,0.0036286,-0.0378164,-0.1377914|Polar=51.90707 3,0.0154024,59.7165415,9.0698992,-0.0174993,56.5793212|HyperPolar=0.05 77411,10.0694455,-0.0952635,-29.7574138,0.0030309,0.930801,-0.0019042, 0.0014674,0.8185669,-0.0001258|PG=C01 [X(C6H10)]|NImag=0||0.40215700,0 .29131263,0.61634793,0.12085277,0.14390064,0.81347325,-0.05913537,-0.0 0779695,0.01229047,0.04576377,-0.00848674,-0.06691978,0.03221005,0.019 47169,0.06237335,0.00904590,0.02623792,-0.35707645,-0.00925753,-0.0299 4540,0.38365415,-0.20840246,-0.19341030,-0.14300272,0.00886009,-0.0027 7195,0.00239059,0.39299636,-0.19305374,-0.34581672,-0.19920163,-0.0017 6460,0.00767349,0.00497866,0.35498197,0.66472947,-0.14457644,-0.200923 69,-0.31888173,-0.02081030,-0.02944988,-0.01997101,0.08557118,0.098708 53,0.80836672,-0.00244034,-0.01571870,0.00972939,-0.00656811,0.0052334 1,-0.00003984,-0.13287996,-0.12730485,0.05818987,0.12865765,-0.0149397 7,-0.01457356,0.01411159,0.00521075,-0.00240625,-0.00068921,-0.1276032 5,-0.23879343,0.08861410,0.14685254,0.25007498,-0.01483425,-0.02200036 ,0.01303126,0.00029070,-0.00003490,0.00152114,0.06372626,0.09628854,-0 .11916542,-0.06455561,-0.09816408,0.11551233,0.00795462,-0.00169640,-0 .02051443,0.00826630,-0.00833159,-0.00205086,-0.05580339,-0.01113829,0 .00959596,0.00381906,-0.00177193,0.01728344,0.04188755,-0.00230534,0.0 0738924,-0.02857121,-0.00831257,0.00184571,-0.00216464,-0.01083188,-0. 06534990,0.02580115,-0.00106162,0.00196042,0.02597324,0.01728912,0.056 38468,0.00244877,0.00485236,-0.02091647,-0.00191138,-0.00224175,-0.000 33396,0.00429162,0.01837078,-0.36492575,-0.00092608,-0.00077979,-0.009 41162,-0.00431636,-0.02026294,0.39261249,-0.11937735,-0.04586860,0.019 51438,0.00193162,-0.00345892,-0.00150719,-0.00197549,-0.02121576,0.006 77047,0.01034085,-0.00750050,-0.00118325,-0.00657445,0.00582724,0.0011 1133,0.47780120,-0.04514307,-0.16542207,0.02921732,-0.00388119,-0.0002 6420,-0.00088474,-0.01880484,-0.01934007,0.01018808,-0.00803739,0.0051 5069,-0.00102232,0.00605645,-0.00233243,0.00105600,-0.03599104,0.58380 000,0.02261211,0.03766095,-0.12590926,0.01867760,0.02943064,-0.0100678 4,-0.01352120,-0.02071733,0.01362223,-0.00248474,-0.00322391,-0.002580 43,-0.00074376,-0.00156177,0.00111610,-0.02825350,0.03211839,0.6563436 7,0.00961654,-0.02287252,-0.00837184,0.00022076,0.00106880,-0.00006754 ,-0.00167012,-0.00128217,0.00171366,-0.00193312,0.00075009,-0.00010340 ,0.00099090,-0.00063544,-0.00005181,-0.10633882,0.10048814,0.03839113, 0.12439237,0.01017898,-0.02973160,-0.01180903,-0.00034074,0.00072351,0 .00091049,-0.00176027,-0.00145392,0.00341639,-0.00223964,0.00061017,-0 .00035612,0.00123565,-0.00070047,-0.00001424,0.10388481,-0.25152149,-0 .07031622,-0.10933190,0.27860846,-0.00745879,0.01252542,0.00582465,-0. 00024476,-0.00077750,0.00017760,0.00086733,0.00075570,-0.00059540,0.00 062424,-0.00029184,0.00027497,0.00014333,0.00001659,0.00023742,0.03925 263,-0.06955583,-0.08719529,-0.04119420,0.07812521,0.08841574,-0.00163 371,-0.00094283,0.02324308,-0.00077961,-0.00348150,0.00065934,0.000217 09,0.00102094,0.00041438,0.00011652,0.00024971,-0.00018294,0.00005392, -0.00035441,-0.00073877,-0.05791653,0.00056388,0.00312477,-0.00030348, -0.00063216,0.01784851,0.06612777,-0.00173978,-0.00241141,0.03534393,- 0.00351112,-0.00382936,0.00169105,0.00124419,0.00127899,0.00077757,0.0 0035379,0.00030799,-0.00020848,-0.00037233,-0.00013964,-0.00102736,0.0 0056698,-0.05956039,-0.00417563,-0.00049485,0.00064538,-0.03377190,0.0 0403531,0.06353558,0.00007168,-0.00052618,-0.01529828,0.00109769,0.001 59499,0.00066541,-0.00072421,-0.00096890,0.00187469,-0.00018077,0.0000 3949,0.00045740,0.00057104,0.00046233,0.00112943,0.00459018,-0.0002112 3,-0.33616343,0.00051359,-0.00060923,-0.01160576,-0.00338724,0.0009667 4,0.36870550,0.00112983,0.00080954,0.00083715,0.00009752,-0.00005577,- 0.00002871,-0.00040461,0.00081197,-0.00021660,-0.00012690,0.00021233,0 .00004868,0.00028372,-0.00014952,0.00006403,-0.02524480,0.03433278,0.0 1259137,-0.00665118,0.00012867,-0.00237748,0.00232635,-0.00015194,0.00 092256,0.39993319,-0.00080734,0.00168178,-0.00052389,0.00001246,0.0000 0612,0.00015285,-0.00030940,-0.00051496,-0.00003398,0.00013256,-0.0002 7474,-0.00003886,-0.00016971,0.00013770,0.00000400,0.00685785,-0.00102 917,0.00338056,-0.00191283,0.00110116,-0.00095007,-0.00068507,-0.00011 699,-0.00030833,-0.29047278,0.61854142,0.00083923,0.00052037,-0.001264 57,-0.00000022,-0.00017948,-0.00002202,-0.00038519,-0.00037256,0.00058 223,-0.00007612,-0.00007893,-0.00014958,-0.00014202,0.00005886,-0.0001 6768,-0.00783497,0.01379861,0.00748503,-0.00493561,0.00022564,-0.00094 943,-0.00114832,0.00128206,0.00023726,0.12033249,-0.14434096,0.8135035 6,0.00009768,-0.00001281,0.00000046,0.00004337,0.00007423,-0.00008987, 0.00003894,-0.00027310,-0.00001833,0.00001706,-0.00000042,-0.00005227, -0.00016442,0.00003017,-0.00008829,0.00152403,-0.00085086,0.00105243,0 .00026569,-0.00010149,-0.00029378,-0.00038824,0.00020712,-0.00063975,- 0.05907324,0.00776824,0.01216638,0.04561516,0.00005542,0.00000596,0.00 017948,-0.00007476,-0.00009178,0.00005975,0.00009101,-0.00002985,-0.00 001872,-0.00001046,0.00002154,0.00000473,-0.00002129,0.00005714,-0.000 02436,-0.00106622,0.00080943,-0.00042314,-0.00018208,-0.00005378,0.000 29471,0.00044925,0.00009139,0.00071436,0.00845768,-0.06698807,-0.03228 731,-0.01940858,0.06252827,-0.00002930,-0.00015274,-0.00002202,-0.0000 9009,-0.00005939,0.00008548,-0.00003588,0.00024981,0.00001435,-0.00001 089,0.00001403,0.00003808,0.00012789,-0.00004408,0.00011405,-0.0000713 1,0.00019125,0.00025335,0.00016749,0.00004103,0.00031221,0.00076981,-0 .00010889,0.00063536,0.00894459,-0.02630282,-0.35707030,-0.00914088,0. 03001435,0.38364785,-0.00040654,0.00030894,-0.00038379,0.00003963,-0.0 0009128,-0.00003683,-0.00012148,0.00018902,0.00031968,-0.00003796,-0.0 0001951,-0.00002746,0.00006784,-0.00004629,-0.00003309,-0.00019205,0.0 0069809,0.00073983,-0.00060430,-0.00000819,-0.00009979,-0.00008236,0.0 0000683,-0.00008433,-0.20692733,0.19286449,-0.14226057,0.00887741,0.00 276761,0.00237124,0.39028665,-0.00081241,-0.00051300,0.00037415,0.0002 7283,-0.00003057,-0.00024967,-0.00018459,0.00102834,0.00000850,0.00012 759,0.00012469,0.00006086,0.00013473,-0.00012538,0.00001985,-0.0009208 7,-0.00365784,-0.00284351,0.00141022,0.00025315,0.00054440,0.00021024, -0.00001268,0.00029852,0.19250776,-0.34724971,0.19974973,0.00175782,0. 00765875,-0.00499067,-0.35392400,0.66741839,-0.00021638,0.00003492,0.0 0058219,-0.00001829,0.00001880,0.00001438,0.00031966,-0.00000986,-0.00 029047,0.00003021,0.00001713,0.00006519,0.00002025,0.00001458,0.000031 57,0.00189114,-0.00284640,-0.00166246,0.00096042,-0.00005757,0.0004685 9,0.00013320,-0.00005104,0.00046718,-0.14382765,0.20147779,-0.31892388 ,-0.02069777,0.02952630,-0.01997359,0.08523057,-0.09901999,0.80838752, -0.00012822,-0.00013312,-0.00007580,0.00001710,0.00001048,-0.00001094, -0.00003837,-0.00012697,0.00003016,-0.00008095,-0.00000893,0.00000351, -0.00001770,0.00001989,-0.00001345,0.00081852,-0.00160889,-0.00049204, 0.00038860,-0.00009143,0.00018128,-0.00007416,0.00000418,0.00001956,-0 .00232333,0.01567290,0.00967373,-0.00660797,-0.00521735,-0.00003666,-0 .13190714,0.12690235,0.05783738,0.12753676,-0.00021289,-0.00027341,0.0 0007923,0.00000044,0.00002150,-0.00001399,0.00002013,0.00012509,-0.000 01725,0.00000940,0.00004205,0.00001096,0.00001841,-0.00002133,0.000018 42,0.00064140,-0.00222830,-0.00083811,0.00074107,-0.00000531,0.0002690 5,0.00001734,0.00001134,0.00010971,0.01489139,-0.01468974,-0.01414577, -0.00519466,-0.00236631,0.00068977,0.12720133,-0.23978572,-0.08882322, -0.14639088,0.25121654,0.00004885,0.00003869,-0.00014959,-0.00005228,- 0.00000453,0.00003809,-0.00002769,-0.00006076,0.00006519,0.00000347,-0 .00001098,-0.00001201,-0.00000685,0.00001459,0.00000324,-0.00023634,0. 00054421,0.00051931,-0.00025671,-0.00002431,-0.00009468,0.00008830,-0. 00001943,-0.00000918,-0.01475162,0.02205981,0.01303043,0.00029138,0.00 003420,0.00152107,0.06334437,-0.09651876,-0.11914595,-0.06416452,0.098 39587,0.11549165,0.00028494,0.00016914,-0.00014226,-0.00016445,0.00002 215,0.00012806,0.00006750,-0.00013547,0.00002020,-0.00001785,-0.000018 43,-0.00000690,-0.00002229,0.00003690,0.00002723,-0.00041081,0.0011916 2,0.00015628,-0.00031909,0.00000873,-0.00017365,-0.00000905,0.00000190 ,0.00002136,0.00796990,0.00169203,-0.02040525,0.00832982,0.00830659,-0 .00204345,-0.05571955,0.01110247,0.00949604,0.00382987,0.00176660,0.01 718385,0.04175559,0.00014897,0.00013647,-0.00005835,-0.00002934,0.0000 5718,0.00004359,0.00004555,-0.00012505,-0.00001464,-0.00001990,-0.0000 2119,-0.00001457,-0.00003676,0.00001298,-0.00000258,-0.00010472,0.0009 0817,0.00011694,-0.00023819,-0.00001055,-0.00015192,-0.00014463,-0.000 01906,-0.00022590,0.00230338,0.00737646,0.02864644,0.00828759,0.001782 65,0.00217224,0.01079551,-0.06543840,-0.02586914,0.00105437,0.00194696 ,-0.02604030,-0.01723364,0.05652091,0.00006400,-0.00000428,-0.00016768 ,-0.00008819,0.00002470,0.00011404,-0.00003317,-0.00001971,0.00003158, -0.00001352,-0.00001837,0.00000325,0.00002724,0.00000248,0.00004753,-0 .00004564,0.00005548,0.00036335,-0.00006834,-0.00001152,0.00000487,0.0 0025017,-0.00007615,0.00009546,0.00242996,-0.00486466,-0.02091897,-0.0 0190367,0.00224882,-0.00033443,0.00422017,-0.01841855,-0.36492110,-0.0 0092321,0.00078213,-0.00940897,-0.00423699,0.02031465,0.39260823,-0.02 540190,-0.00676552,-0.00788694,0.00153135,0.00106345,-0.00007215,-0.00 019125,0.00090782,0.00190191,0.00082218,-0.00065308,-0.00023835,-0.000 41494,0.00010977,-0.00004587,-0.15075859,0.00367143,-0.02461909,-0.021 10700,-0.00171401,-0.00898111,-0.00240183,0.00003067,-0.00034933,-0.11 903013,0.04569330,0.01939775,0.00195965,0.00345025,-0.00150416,-0.0018 2278,0.02114952,0.00672926,0.01040017,0.00748031,-0.00118012,-0.006619 81,-0.00581074,0.00110790,0.47807787,-0.03423830,-0.00087388,-0.013767 68,0.00084821,0.00080214,-0.00019103,-0.00071127,-0.00365804,0.0028393 6,0.00159718,-0.00223192,-0.00054302,-0.00118654,0.00091229,-0.0000553 6,-0.00342568,-0.08578698,0.00073597,0.03289316,0.00065321,0.01255321, -0.00011924,-0.00029585,-0.00051371,0.04496810,-0.16577633,-0.02928752 ,0.00387464,-0.00029523,0.00088947,0.01873647,-0.01949167,-0.01021040, 0.00801707,0.00509182,0.00102602,-0.00604014,-0.00228702,-0.00105988,0 .03639216,0.58351657,0.01258196,-0.00342779,0.00748684,0.00105395,0.00 041906,0.00025333,0.00075077,0.00284087,-0.00166306,-0.00048900,0.0008 4028,0.00051928,0.00015596,-0.00011759,0.00036337,-0.02462135,-0.00064 414,-0.10745923,0.01242782,-0.00015083,0.00389981,-0.03966478,-0.00040 220,-0.01256612,0.02246326,-0.03774292,-0.12590221,0.01856456,-0.02950 285,-0.01006483,-0.01344388,0.02077234,0.01362112,-0.00247324,0.003232 57,-0.00258088,-0.00073714,0.00156496,0.00111605,-0.02837986,-0.032002 51,0.65635042,-0.00664425,0.00194191,-0.00493664,0.00026677,0.00018087 ,0.00016732,-0.00060965,-0.00140682,0.00096078,0.00038611,-0.00074259, -0.00025654,-0.00031821,0.00023935,-0.00006833,-0.02122586,-0.03280823 ,0.01243177,0.00146871,0.00042549,0.00120677,0.00158206,-0.00003217,-0 .00033388,0.00966448,0.02272105,-0.00832903,0.00021798,-0.00106688,-0. 00007091,-0.00165849,0.00128313,0.00170046,-0.00192739,-0.00074040,-0. 00010196,0.00098859,0.00062897,-0.00005182,-0.10712211,-0.10103601,0.0 3867025,0.12523042,-0.00009931,0.00109431,-0.00020698,0.00010024,-0.00 005489,-0.00004163,0.00001148,0.00025844,0.00005392,0.00008995,-0.0000 0285,0.00002528,-0.00000757,-0.00001141,0.00001178,0.00179669,0.000770 77,0.00010365,-0.00042732,0.00095585,-0.00004749,-0.00036377,-0.000072 39,-0.00058616,-0.01033035,-0.02977961,0.01184469,0.00034265,0.0007262 7,-0.00091028,0.00176114,-0.00146600,-0.00342282,0.00224940,0.00060451 ,0.00035647,-0.00124209,-0.00069815,0.00001454,-0.10443259,-0.25072351 ,0.07018618,0.10991379,0.27775400,-0.00237382,0.00095893,-0.00094950,- 0.00029492,-0.00029355,0.00031224,-0.00010187,-0.00054399,0.00046864,0 .00018024,-0.00026975,-0.00009466,-0.00017306,0.00015259,0.00000485,-0 .00902921,-0.01251845,0.00390112,0.00120699,0.00004281,0.00033042,0.00 069774,-0.00046486,0.00049439,-0.00750553,-0.01249308,0.00582472,-0.00 024182,0.00077837,0.00017762,0.00086425,-0.00075892,-0.00059496,0.0006 2512,0.00028942,0.00027490,0.00014340,-0.00001704,0.00023742,0.0395292 0,0.06942250,-0.08720999,-0.04150409,-0.07798712,0.08843216,0.00232951 ,0.00067560,-0.00115328,-0.00039074,-0.00044733,0.00077026,-0.00008319 ,-0.00020995,0.00013341,-0.00007424,-0.00001701,0.00008837,-0.00000850 ,0.00014461,0.00025045,-0.00240147,0.00012312,-0.03966296,0.00158355,0 .00035751,0.00069948,-0.00683473,-0.00014879,-0.00210816,-0.00162346,0 .00094225,0.02310771,-0.00075293,0.00346981,0.00065250,0.00020844,-0.0 0101681,0.00041151,0.00011422,-0.00024898,-0.00018211,0.00005669,0.000 35358,-0.00073488,-0.05792088,-0.00056982,0.00314071,-0.00029916,0.000 63767,0.01797740,0.06609688,0.00014268,-0.00012025,-0.00127762,-0.0002 0534,0.00009383,0.00010600,-0.00000657,-0.00001188,0.00005058,-0.00000 385,0.00001141,0.00001909,-0.00000194,-0.00001958,0.00007521,-0.000022 66,-0.00029611,0.00055252,0.00002580,-0.00007376,0.00046225,0.00017694 ,0.00058710,-0.00023651,0.00173677,-0.00242532,-0.03543387,0.00349947, -0.00385639,-0.00169309,-0.00124017,0.00128765,-0.00077909,-0.00035307 ,0.00031031,0.00020919,0.00037164,-0.00014236,0.00103031,-0.00057277,- 0.05955559,0.00413457,0.00049852,0.00064467,0.03370214,-0.00404546,0.0 6356627,0.00092372,0.00030484,0.00023736,-0.00064245,-0.00071185,0.000 63543,-0.00008547,-0.00029815,0.00046721,0.00001914,-0.00010979,-0.000 00917,0.00002222,0.00022583,0.00009543,-0.00034736,0.00051375,-0.01256 622,-0.00033164,0.00058749,0.00049428,-0.00210725,0.00024460,0.0008806 8,0.00007351,0.00052455,-0.01529461,0.00109122,-0.00159870,0.00066576, -0.00072037,0.00097172,0.00187467,-0.00018088,-0.00003879,0.00045738,0 .00056923,-0.00046437,0.00112937,0.00459096,0.00016459,-0.33616389,0.0 0051586,0.00060597,-0.01160938,-0.00339042,-0.00092169,0.36870570||0.0 0001315,0.00001486,0.00001679,0.00000017,0.00000257,0.00000078,-0.0000 0846,-0.00001726,-0.00001152,0.00000255,0.00000168,-0.00000173,-0.0000 0378,-0.00000055,-0.00000897,-0.00000505,0.00000264,-0.00000955,0.0000 0125,-0.00000194,0.00000027,-0.00000462,-0.00000198,0.00000971,-0.0000 1309,0.00001490,-0.00001679,-0.00000016,0.00000257,-0.00000078,0.00000 839,-0.00001729,0.00001152,-0.00000254,0.00000169,0.00000173,0.0000037 8,-0.00000057,0.00000897,0.00000506,0.00000262,0.00000955,-0.00000125, -0.00000194,-0.00000027,0.00000462,-0.00000200,-0.00000971|||@ THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 6 minutes 20.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 08 09:14:50 2013.