Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90919/Gau-4406.inp" -scrdir="/home/scan-user-1/run/90919/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4407. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 21-Mar-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6750090.cx1b/rwf ---------------------------------------------------------------------- # B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR Empiric alDispersion=GD3 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-5,124=31/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-5,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- SR dinaph --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.6807 0.3338 -0.1209 C -2.6168 -1.0544 -0.047 C -1.3821 -1.6878 0.0742 C -0.2015 -0.9323 0.107 C -0.2497 0.48 0.0439 C -1.5083 1.0912 -0.0729 C 1.1349 -1.6175 0.2985 C 2.283 -0.9027 -0.4246 C 2.3186 0.5735 -0.1787 C 1.0205 1.2943 0.0859 O 1.9688 1.0062 1.1369 H -3.6437 0.8299 -0.2092 H -3.5296 -1.6436 -0.075 H -1.3436 -2.7719 0.148 H -1.5784 2.1756 -0.1226 H 1.0857 -2.6515 -0.0633 H 1.3407 -1.6597 1.3755 H 2.1833 -1.0637 -1.5053 H 3.2375 -1.3481 -0.1225 H 3.1156 1.0875 -0.6965 H 0.9645 2.3291 -0.2377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3916 estimate D2E/DX2 ! ! R2 R(1,6) 1.3966 estimate D2E/DX2 ! ! R3 R(1,12) 1.0869 estimate D2E/DX2 ! ! R4 R(2,3) 1.393 estimate D2E/DX2 ! ! R5 R(2,13) 1.0868 estimate D2E/DX2 ! ! R6 R(3,4) 1.402 estimate D2E/DX2 ! ! R7 R(3,14) 1.0873 estimate D2E/DX2 ! ! R8 R(4,5) 1.4145 estimate D2E/DX2 ! ! R9 R(4,7) 1.514 estimate D2E/DX2 ! ! R10 R(5,6) 1.404 estimate D2E/DX2 ! ! R11 R(5,10) 1.5094 estimate D2E/DX2 ! ! R12 R(6,15) 1.0878 estimate D2E/DX2 ! ! R13 R(7,8) 1.5336 estimate D2E/DX2 ! ! R14 R(7,16) 1.0966 estimate D2E/DX2 ! ! R15 R(7,17) 1.0973 estimate D2E/DX2 ! ! R16 R(8,9) 1.497 estimate D2E/DX2 ! ! R17 R(8,18) 1.0972 estimate D2E/DX2 ! ! R18 R(8,19) 1.0958 estimate D2E/DX2 ! ! R19 R(9,10) 1.5082 estimate D2E/DX2 ! ! R20 R(9,11) 1.4284 estimate D2E/DX2 ! ! R21 R(9,20) 1.0805 estimate D2E/DX2 ! ! R22 R(10,11) 1.4446 estimate D2E/DX2 ! ! R23 R(10,21) 1.0857 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0403 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.0213 estimate D2E/DX2 ! ! A3 A(6,1,12) 119.9371 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9279 estimate D2E/DX2 ! ! A5 A(1,2,13) 120.0575 estimate D2E/DX2 ! ! A6 A(3,2,13) 120.0124 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.2251 estimate D2E/DX2 ! ! A8 A(2,3,14) 119.3845 estimate D2E/DX2 ! ! A9 A(4,3,14) 120.3896 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.5491 estimate D2E/DX2 ! ! A11 A(3,4,7) 120.1575 estimate D2E/DX2 ! ! A12 A(5,4,7) 119.1822 estimate D2E/DX2 ! ! A13 A(4,5,6) 117.9623 estimate D2E/DX2 ! ! A14 A(4,5,10) 120.5788 estimate D2E/DX2 ! ! A15 A(6,5,10) 121.4553 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.2851 estimate D2E/DX2 ! ! A17 A(1,6,15) 119.0096 estimate D2E/DX2 ! ! A18 A(5,6,15) 119.7046 estimate D2E/DX2 ! ! A19 A(4,7,8) 112.9691 estimate D2E/DX2 ! ! A20 A(4,7,16) 110.2073 estimate D2E/DX2 ! ! A21 A(4,7,17) 107.8849 estimate D2E/DX2 ! ! A22 A(8,7,16) 108.5128 estimate D2E/DX2 ! ! A23 A(8,7,17) 109.8951 estimate D2E/DX2 ! ! A24 A(16,7,17) 107.2166 estimate D2E/DX2 ! ! A25 A(7,8,9) 113.5768 estimate D2E/DX2 ! ! A26 A(7,8,18) 109.1477 estimate D2E/DX2 ! ! A27 A(7,8,19) 109.4307 estimate D2E/DX2 ! ! A28 A(9,8,18) 107.979 estimate D2E/DX2 ! ! A29 A(9,8,19) 109.5622 estimate D2E/DX2 ! ! A30 A(18,8,19) 106.9219 estimate D2E/DX2 ! ! A31 A(8,9,10) 118.6623 estimate D2E/DX2 ! ! A32 A(8,9,11) 116.3714 estimate D2E/DX2 ! ! A33 A(8,9,20) 114.0744 estimate D2E/DX2 ! ! A34 A(10,9,20) 119.445 estimate D2E/DX2 ! ! A35 A(11,9,20) 118.548 estimate D2E/DX2 ! ! A36 A(5,10,9) 117.4898 estimate D2E/DX2 ! ! A37 A(5,10,11) 117.7148 estimate D2E/DX2 ! ! A38 A(5,10,21) 117.5494 estimate D2E/DX2 ! ! A39 A(9,10,21) 116.5922 estimate D2E/DX2 ! ! A40 A(11,10,21) 116.1551 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0337 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 179.4299 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -179.6159 estimate D2E/DX2 ! ! D4 D(12,1,2,13) -0.1523 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.2737 estimate D2E/DX2 ! ! D6 D(2,1,6,15) -179.4298 estimate D2E/DX2 ! ! D7 D(12,1,6,5) 179.8562 estimate D2E/DX2 ! ! D8 D(12,1,6,15) 0.1527 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.715 estimate D2E/DX2 ! ! D10 D(1,2,3,14) 178.9809 estimate D2E/DX2 ! ! D11 D(13,2,3,4) 179.8211 estimate D2E/DX2 ! ! D12 D(13,2,3,14) -0.483 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 1.2336 estimate D2E/DX2 ! ! D14 D(2,3,4,7) 177.3688 estimate D2E/DX2 ! ! D15 D(14,3,4,5) -178.4592 estimate D2E/DX2 ! ! D16 D(14,3,4,7) -2.324 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.9775 estimate D2E/DX2 ! ! D18 D(3,4,5,10) 179.7021 estimate D2E/DX2 ! ! D19 D(7,4,5,6) -177.1501 estimate D2E/DX2 ! ! D20 D(7,4,5,10) 3.5295 estimate D2E/DX2 ! ! D21 D(3,4,7,8) 147.9122 estimate D2E/DX2 ! ! D22 D(3,4,7,16) 26.3461 estimate D2E/DX2 ! ! D23 D(3,4,7,17) -90.4098 estimate D2E/DX2 ! ! D24 D(5,4,7,8) -35.9 estimate D2E/DX2 ! ! D25 D(5,4,7,16) -157.466 estimate D2E/DX2 ! ! D26 D(5,4,7,17) 85.778 estimate D2E/DX2 ! ! D27 D(4,5,6,1) 0.2295 estimate D2E/DX2 ! ! D28 D(4,5,6,15) 179.931 estimate D2E/DX2 ! ! D29 D(10,5,6,1) 179.5436 estimate D2E/DX2 ! ! D30 D(10,5,6,15) -0.7549 estimate D2E/DX2 ! ! D31 D(4,5,10,9) 16.1745 estimate D2E/DX2 ! ! D32 D(4,5,10,11) -49.9385 estimate D2E/DX2 ! ! D33 D(4,5,10,21) 163.3768 estimate D2E/DX2 ! ! D34 D(6,5,10,9) -163.1219 estimate D2E/DX2 ! ! D35 D(6,5,10,11) 130.7651 estimate D2E/DX2 ! ! D36 D(6,5,10,21) -15.9195 estimate D2E/DX2 ! ! D37 D(4,7,8,9) 48.3673 estimate D2E/DX2 ! ! D38 D(4,7,8,18) -72.1654 estimate D2E/DX2 ! ! D39 D(4,7,8,19) 171.142 estimate D2E/DX2 ! ! D40 D(16,7,8,9) 170.8847 estimate D2E/DX2 ! ! D41 D(16,7,8,18) 50.352 estimate D2E/DX2 ! ! D42 D(16,7,8,19) -66.3406 estimate D2E/DX2 ! ! D43 D(17,7,8,9) -72.1707 estimate D2E/DX2 ! ! D44 D(17,7,8,18) 167.2966 estimate D2E/DX2 ! ! D45 D(17,7,8,19) 50.604 estimate D2E/DX2 ! ! D46 D(7,8,9,10) -30.0445 estimate D2E/DX2 ! ! D47 D(7,8,9,11) 37.2001 estimate D2E/DX2 ! ! D48 D(7,8,9,20) -179.1192 estimate D2E/DX2 ! ! D49 D(18,8,9,10) 91.1449 estimate D2E/DX2 ! ! D50 D(18,8,9,11) 158.3896 estimate D2E/DX2 ! ! D51 D(18,8,9,20) -57.9297 estimate D2E/DX2 ! ! D52 D(19,8,9,10) -152.7468 estimate D2E/DX2 ! ! D53 D(19,8,9,11) -85.5021 estimate D2E/DX2 ! ! D54 D(19,8,9,20) 58.1785 estimate D2E/DX2 ! ! D55 D(8,9,10,5) -1.8357 estimate D2E/DX2 ! ! D56 D(8,9,10,21) -149.3514 estimate D2E/DX2 ! ! D57 D(20,9,10,5) 145.5611 estimate D2E/DX2 ! ! D58 D(20,9,10,21) -1.9546 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 126 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.680700 0.333800 -0.120900 2 6 0 -2.616800 -1.054400 -0.047000 3 6 0 -1.382100 -1.687800 0.074200 4 6 0 -0.201500 -0.932300 0.107000 5 6 0 -0.249700 0.480000 0.043900 6 6 0 -1.508300 1.091200 -0.072900 7 6 0 1.134900 -1.617500 0.298500 8 6 0 2.283000 -0.902700 -0.424600 9 6 0 2.318600 0.573500 -0.178700 10 6 0 1.020500 1.294300 0.085900 11 8 0 1.968800 1.006200 1.136900 12 1 0 -3.643700 0.829900 -0.209200 13 1 0 -3.529600 -1.643600 -0.075000 14 1 0 -1.343600 -2.771900 0.148000 15 1 0 -1.578400 2.175600 -0.122600 16 1 0 1.085700 -2.651500 -0.063300 17 1 0 1.340700 -1.659700 1.375500 18 1 0 2.183300 -1.063700 -1.505300 19 1 0 3.237500 -1.348100 -0.122500 20 1 0 3.115600 1.087500 -0.696500 21 1 0 0.964500 2.329100 -0.237700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391633 0.000000 3 C 2.410662 1.392971 0.000000 4 C 2.793095 2.423283 1.402024 0.000000 5 C 2.440962 2.822376 2.445936 1.414530 0.000000 6 C 1.396596 2.415169 2.785751 2.415500 1.404023 7 C 4.306074 3.809423 2.527952 1.513980 2.526152 8 C 5.124401 4.916669 3.781288 2.540908 2.923341 9 C 5.005377 5.198613 4.344262 2.949570 2.579624 10 C 3.829387 4.331744 3.829562 2.539976 1.509389 11 O 4.863336 5.164825 4.428939 3.086856 2.528493 12 H 1.086868 2.152073 3.396169 3.879958 3.421363 13 H 2.152405 1.086805 2.153130 3.408126 3.909163 14 H 3.391978 2.146828 1.087291 2.165687 3.432537 15 H 2.146461 3.393654 3.873387 3.406995 2.160608 16 H 4.806361 4.032307 2.652859 2.154422 3.406035 17 H 4.731270 4.248729 3.017915 2.125226 2.980075 18 H 5.246720 5.016741 3.949228 2.881675 3.271471 19 H 6.152551 5.862149 4.636248 3.471640 3.940838 20 H 5.873370 6.153860 5.340934 3.965899 3.498927 21 H 4.157204 4.930532 4.662542 3.480676 2.229967 6 7 8 9 10 6 C 0.000000 7 C 3.802828 0.000000 8 C 4.298056 1.533606 0.000000 9 C 3.863207 2.535616 1.496964 0.000000 10 C 2.541908 2.921791 2.584826 1.508187 0.000000 11 O 3.682535 2.877865 2.486142 1.428423 1.444602 12 H 2.155641 5.392823 6.178517 5.967888 4.696543 13 H 3.400704 4.679503 5.870049 6.255216 5.418538 14 H 3.872914 2.738294 4.119952 4.970930 4.703914 15 H 1.087799 4.682620 4.947479 4.213844 2.752171 16 H 4.553760 1.096575 2.149969 3.454560 3.949158 17 H 4.216884 1.097298 2.168257 2.891195 3.239091 18 H 4.508134 2.158595 1.097166 2.111539 3.073139 19 H 5.336222 2.161190 1.095772 2.130747 3.455546 20 H 4.665763 3.497174 2.174408 1.080519 2.245965 21 H 2.770252 3.986502 3.495412 2.217927 1.085663 11 12 13 14 15 11 O 0.000000 12 H 5.774359 0.000000 13 H 6.222744 2.479764 0.000000 14 H 5.120933 4.288475 2.470098 0.000000 15 H 3.941632 2.466551 4.289025 4.960455 0.000000 16 H 3.949571 5.874407 4.724087 2.441443 5.513786 17 H 2.749266 5.792549 5.081735 3.154237 5.047274 18 H 3.363290 6.262549 5.917708 4.253278 5.153185 19 H 2.956081 7.218179 6.773715 4.804878 5.967357 20 H 2.164051 6.781737 7.211370 5.957568 4.852521 21 H 2.155970 4.846021 6.000479 5.612156 2.550128 16 17 18 19 20 16 H 0.000000 17 H 1.766023 0.000000 18 H 2.409398 3.060098 0.000000 19 H 2.516466 2.436996 1.761919 0.000000 20 H 4.301344 3.871765 2.480121 2.505291 0.000000 21 H 4.985126 4.319082 3.821436 4.324535 2.525727 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.681333 -0.830265 -0.118455 2 6 0 2.796272 0.549733 0.019524 3 6 0 1.650853 1.335485 0.124307 4 6 0 0.381331 0.742462 0.076233 5 6 0 0.247219 -0.659780 -0.052715 6 6 0 1.419020 -1.426904 -0.151139 7 6 0 -0.861120 1.589996 0.249833 8 6 0 -2.060076 1.065173 -0.549550 9 6 0 -2.299053 -0.402402 -0.376304 10 6 0 -1.119136 -1.299544 -0.097809 11 8 0 -2.066686 -0.933311 0.929273 12 1 0 3.574154 -1.445436 -0.194062 13 1 0 3.778601 1.013374 0.054301 14 1 0 1.751203 2.410982 0.248549 15 1 0 1.348875 -2.507915 -0.250148 16 1 0 -0.661407 2.622814 -0.059807 17 1 0 -1.106538 1.613182 1.319083 18 1 0 -1.893022 1.257431 -1.616744 19 1 0 -2.960455 1.619902 -0.262655 20 1 0 -3.132990 -0.783673 -0.947884 21 1 0 -1.184784 -2.317899 -0.468359 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3948070 0.9532141 0.7340034 Standard basis: 6-31G(d,p) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 378 primitive gaussians, 215 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 582.7941615640 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 582.7780694512 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.95D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=275780026. 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. Inv3: Mode=1 IEnd= 7873200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1609 1029. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-15 for 1090 383. Error on total polarization charges = 0.00690 SCF Done: E(RB3LYP) = -462.313257787 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0097 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16270 -10.24505 -10.23991 -10.19950 -10.19813 Alpha occ. eigenvalues -- -10.19166 -10.18944 -10.18815 -10.18803 -10.18750 Alpha occ. eigenvalues -- -10.18729 -1.07108 -0.85890 -0.79659 -0.75825 Alpha occ. eigenvalues -- -0.73906 -0.68438 -0.64135 -0.60276 -0.59891 Alpha occ. eigenvalues -- -0.54336 -0.51721 -0.49824 -0.46688 -0.44793 Alpha occ. eigenvalues -- -0.43964 -0.43874 -0.42005 -0.40857 -0.38323 Alpha occ. eigenvalues -- -0.37180 -0.36275 -0.35277 -0.33713 -0.32905 Alpha occ. eigenvalues -- -0.29464 -0.27459 -0.24645 -0.23635 Alpha virt. eigenvalues -- -0.01124 -0.00219 0.10009 0.10617 0.11054 Alpha virt. eigenvalues -- 0.11932 0.13243 0.15295 0.15521 0.16146 Alpha virt. eigenvalues -- 0.17103 0.17761 0.18118 0.20017 0.20610 Alpha virt. eigenvalues -- 0.22587 0.24030 0.26657 0.28413 0.29413 Alpha virt. eigenvalues -- 0.32101 0.33976 0.36691 0.40464 0.47070 Alpha virt. eigenvalues -- 0.50982 0.51321 0.51866 0.52731 0.54916 Alpha virt. eigenvalues -- 0.55568 0.57015 0.57916 0.58612 0.59262 Alpha virt. eigenvalues -- 0.60171 0.61086 0.61345 0.61782 0.62449 Alpha virt. eigenvalues -- 0.64047 0.65608 0.67593 0.70397 0.72016 Alpha virt. eigenvalues -- 0.74318 0.78349 0.80287 0.80839 0.81793 Alpha virt. eigenvalues -- 0.82139 0.82482 0.84064 0.85748 0.86731 Alpha virt. eigenvalues -- 0.88245 0.88998 0.90143 0.92936 0.93765 Alpha virt. eigenvalues -- 0.95378 0.96304 0.97059 1.02553 1.05210 Alpha virt. eigenvalues -- 1.07330 1.08143 1.09200 1.14727 1.16615 Alpha virt. eigenvalues -- 1.19756 1.22205 1.25197 1.29602 1.31406 Alpha virt. eigenvalues -- 1.34909 1.37774 1.39944 1.41519 1.42626 Alpha virt. eigenvalues -- 1.44248 1.46108 1.48705 1.54596 1.56595 Alpha virt. eigenvalues -- 1.63452 1.66217 1.69548 1.74317 1.75417 Alpha virt. eigenvalues -- 1.78418 1.78845 1.79631 1.81777 1.84709 Alpha virt. eigenvalues -- 1.86787 1.87746 1.88350 1.90382 1.92213 Alpha virt. eigenvalues -- 1.95421 1.97145 1.99760 1.99937 2.00595 Alpha virt. eigenvalues -- 2.03969 2.07142 2.09630 2.10064 2.12212 Alpha virt. eigenvalues -- 2.13819 2.15450 2.17319 2.19468 2.22315 Alpha virt. eigenvalues -- 2.27053 2.28024 2.29142 2.31469 2.34799 Alpha virt. eigenvalues -- 2.35507 2.38290 2.38795 2.40800 2.42084 Alpha virt. eigenvalues -- 2.43674 2.45136 2.48095 2.49768 2.51417 Alpha virt. eigenvalues -- 2.53986 2.56785 2.58092 2.58155 2.63070 Alpha virt. eigenvalues -- 2.63685 2.64304 2.64941 2.69324 2.70491 Alpha virt. eigenvalues -- 2.71853 2.73940 2.78248 2.79760 2.84358 Alpha virt. eigenvalues -- 2.86663 2.88962 2.92272 2.95108 2.98634 Alpha virt. eigenvalues -- 3.00697 3.04415 3.06947 3.20497 3.24001 Alpha virt. eigenvalues -- 3.26877 3.29077 3.32641 3.35430 3.36798 Alpha virt. eigenvalues -- 3.45080 3.47688 3.49979 3.53020 3.84958 Alpha virt. eigenvalues -- 3.88758 4.12996 4.15910 4.16647 4.33143 Alpha virt. eigenvalues -- 4.35444 4.42034 4.55480 4.56153 4.69079 Alpha virt. eigenvalues -- 4.87172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.852653 0.542366 -0.033136 -0.038860 -0.020734 0.500567 2 C 0.542366 4.844098 0.508193 -0.025089 -0.039046 -0.030328 3 C -0.033136 0.508193 4.946423 0.518987 -0.021597 -0.059115 4 C -0.038860 -0.025089 0.518987 4.817304 0.535537 -0.038016 5 C -0.020734 -0.039046 -0.021597 0.535537 4.738903 0.494721 6 C 0.500567 -0.030328 -0.059115 -0.038016 0.494721 5.008810 7 C -0.000161 0.006988 -0.064541 0.350136 -0.062239 0.010040 8 C 0.000025 -0.000215 0.003325 -0.029749 -0.005456 -0.000263 9 C -0.000189 0.000005 0.000227 -0.013493 -0.026757 0.003813 10 C 0.006457 -0.000162 0.008171 -0.029418 0.355356 -0.067281 11 O -0.000044 0.000007 -0.000148 -0.009194 -0.023341 0.000950 12 H 0.369335 -0.039990 0.004381 0.000958 0.003008 -0.035443 13 H -0.039983 0.367207 -0.036519 0.003664 0.001013 0.004378 14 H 0.004640 -0.043320 0.370038 -0.040210 0.004600 0.000526 15 H -0.042097 0.004545 0.000714 0.004720 -0.039371 0.365183 16 H 0.000015 0.000167 -0.005746 -0.033066 0.003723 -0.000183 17 H 0.000060 -0.000258 -0.001980 -0.030788 -0.004029 -0.000216 18 H -0.000007 -0.000008 0.000100 -0.002057 0.000986 -0.000024 19 H 0.000000 0.000003 -0.000117 0.003624 0.000548 0.000006 20 H 0.000001 0.000000 -0.000002 0.000183 0.000389 -0.000049 21 H 0.000062 0.000009 -0.000165 0.004002 -0.042429 -0.004974 7 8 9 10 11 12 1 C -0.000161 0.000025 -0.000189 0.006457 -0.000044 0.369335 2 C 0.006988 -0.000215 0.000005 -0.000162 0.000007 -0.039990 3 C -0.064541 0.003325 0.000227 0.008171 -0.000148 0.004381 4 C 0.350136 -0.029749 -0.013493 -0.029418 -0.009194 0.000958 5 C -0.062239 -0.005456 -0.026757 0.355356 -0.023341 0.003008 6 C 0.010040 -0.000263 0.003813 -0.067281 0.000950 -0.035443 7 C 5.060557 0.327705 -0.034579 -0.032132 0.012340 0.000009 8 C 0.327705 4.985666 0.377970 -0.021954 -0.053884 0.000000 9 C -0.034579 0.377970 4.831823 0.293586 0.158353 0.000002 10 C -0.032132 -0.021954 0.293586 4.999366 0.115034 -0.000148 11 O 0.012340 -0.053884 0.158353 0.115034 8.326241 0.000000 12 H 0.000009 0.000000 0.000002 -0.000148 0.000000 0.612515 13 H -0.000175 0.000002 0.000000 0.000008 0.000000 -0.005718 14 H -0.009213 0.000161 0.000007 -0.000129 -0.000001 -0.000196 15 H -0.000170 -0.000005 0.000082 -0.007459 0.000064 -0.005697 16 H 0.370255 -0.030759 0.004456 0.000403 0.000280 0.000000 17 H 0.373978 -0.033350 -0.007525 0.000346 0.007130 0.000000 18 H -0.033436 0.365848 -0.032628 -0.005314 0.003908 0.000000 19 H -0.031268 0.374060 -0.034560 0.004542 -0.001838 0.000000 20 H 0.005486 -0.058082 0.382491 -0.023526 -0.025772 0.000000 21 H 0.000598 0.000111 -0.027660 0.378778 -0.027423 -0.000004 13 14 15 16 17 18 1 C -0.039983 0.004640 -0.042097 0.000015 0.000060 -0.000007 2 C 0.367207 -0.043320 0.004545 0.000167 -0.000258 -0.000008 3 C -0.036519 0.370038 0.000714 -0.005746 -0.001980 0.000100 4 C 0.003664 -0.040210 0.004720 -0.033066 -0.030788 -0.002057 5 C 0.001013 0.004600 -0.039371 0.003723 -0.004029 0.000986 6 C 0.004378 0.000526 0.365183 -0.000183 -0.000216 -0.000024 7 C -0.000175 -0.009213 -0.000170 0.370255 0.373978 -0.033436 8 C 0.000002 0.000161 -0.000005 -0.030759 -0.033350 0.365848 9 C 0.000000 0.000007 0.000082 0.004456 -0.007525 -0.032628 10 C 0.000008 -0.000129 -0.007459 0.000403 0.000346 -0.005314 11 O 0.000000 -0.000001 0.000064 0.000280 0.007130 0.003908 12 H -0.005718 -0.000196 -0.005697 0.000000 0.000000 0.000000 13 H 0.614962 -0.005607 -0.000193 -0.000008 0.000003 0.000000 14 H -0.005607 0.618201 0.000018 0.005317 0.000546 -0.000002 15 H -0.000193 0.000018 0.618533 0.000003 0.000003 0.000002 16 H -0.000008 0.005317 0.000003 0.616658 -0.032457 -0.005695 17 H 0.000003 0.000546 0.000003 -0.032457 0.596602 0.005819 18 H 0.000000 -0.000002 0.000002 -0.005695 0.005819 0.621385 19 H 0.000000 -0.000008 0.000000 -0.001076 -0.005733 -0.035342 20 H 0.000000 0.000000 -0.000001 -0.000121 0.000106 0.001620 21 H 0.000000 0.000002 0.005151 0.000016 0.000040 0.000279 19 20 21 1 C 0.000000 0.000001 0.000062 2 C 0.000003 0.000000 0.000009 3 C -0.000117 -0.000002 -0.000165 4 C 0.003624 0.000183 0.004002 5 C 0.000548 0.000389 -0.042429 6 C 0.000006 -0.000049 -0.004974 7 C -0.031268 0.005486 0.000598 8 C 0.374060 -0.058082 0.000111 9 C -0.034560 0.382491 -0.027660 10 C 0.004542 -0.023526 0.378778 11 O -0.001838 -0.025772 -0.027423 12 H 0.000000 0.000000 -0.000004 13 H 0.000000 0.000000 0.000000 14 H -0.000008 0.000000 0.000002 15 H 0.000000 -0.000001 0.005151 16 H -0.001076 -0.000121 0.000016 17 H -0.005733 0.000106 0.000040 18 H -0.035342 0.001620 0.000279 19 H 0.618108 -0.003328 -0.000125 20 H -0.003328 0.609592 -0.000656 21 H -0.000125 -0.000656 0.603571 Mulliken charges: 1 1 C -0.100971 2 C -0.095171 3 C -0.137494 4 C 0.050825 5 C 0.146215 6 C -0.153106 7 C -0.250177 8 C -0.201154 9 C 0.124578 10 C 0.025476 11 O -0.482663 12 H 0.096989 13 H 0.096966 14 H 0.094632 15 H 0.095976 16 H 0.107817 17 H 0.131703 18 H 0.114567 19 H 0.112503 20 H 0.111670 21 H 0.110819 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003982 2 C 0.001795 3 C -0.042862 4 C 0.050825 5 C 0.146215 6 C -0.057129 7 C -0.010657 8 C 0.025916 9 C 0.236248 10 C 0.136295 11 O -0.482663 Electronic spatial extent (au): = 1587.2275 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3565 Y= 0.7588 Z= -1.9974 Tot= 2.1663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3628 YY= -57.7182 ZZ= -67.6471 XY= -1.9661 XZ= 4.7700 YZ= 2.7916 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2133 YY= 3.8578 ZZ= -6.0710 XY= -1.9661 XZ= 4.7700 YZ= 2.7916 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6148 YYY= -5.2997 ZZZ= 1.3555 XYY= 1.5103 XXY= 4.0104 XXZ= -10.6441 XZZ= -6.4358 YZZ= 1.6731 YYZ= -2.0467 XYZ= -3.5911 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1298.7832 YYYY= -546.0114 ZZZZ= -136.3065 XXXY= -4.1073 XXXZ= 19.8181 YYYX= 7.8781 YYYZ= 5.0563 ZZZX= -0.4830 ZZZY= -1.9699 XXYY= -314.2171 XXZZ= -275.4160 YYZZ= -125.3355 XXYZ= 14.5112 YYXZ= 3.4093 ZZXY= -1.8073 N-N= 5.827780694512D+02 E-N=-2.239046042230D+03 KE= 4.578821465704D+02 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201344 0.003865303 -0.000568107 2 6 -0.003047335 -0.002459787 0.000722740 3 6 0.001889480 0.005826108 -0.001571363 4 6 0.006107356 -0.002547064 0.003829637 5 6 -0.003793157 0.001609173 0.001795136 6 6 0.002659109 0.003225060 -0.000377109 7 6 -0.002160048 -0.001108198 -0.000052758 8 6 0.001765106 -0.008099327 -0.001134305 9 6 -0.023390602 0.002627188 0.000594029 10 6 0.006796488 -0.023947274 -0.014101719 11 8 0.002883866 0.006405984 0.005205850 12 1 0.000882885 0.000275315 -0.000106030 13 1 0.000263257 0.000100886 -0.000036633 14 1 0.002456844 0.000591753 -0.000707625 15 1 0.001305220 -0.000039563 -0.000098790 16 1 -0.000953197 0.000542075 0.002336084 17 1 0.002142011 0.000096189 -0.000945662 18 1 0.001034760 0.000780173 -0.000882786 19 1 0.000673467 -0.000672487 -0.000658469 20 1 0.005578111 0.009223142 0.002049036 21 1 -0.002892279 0.003705351 0.004708844 ------------------------------------------------------------------- Cartesian Forces: Max 0.023947274 RMS 0.005466798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013895615 RMS 0.003029220 Search for a local minimum. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00676 0.01137 0.01200 0.01533 0.01814 Eigenvalues --- 0.02082 0.02096 0.02118 0.02164 0.02169 Eigenvalues --- 0.02191 0.02352 0.02511 0.03570 0.03954 Eigenvalues --- 0.05166 0.05787 0.08510 0.08621 0.09403 Eigenvalues --- 0.11706 0.13413 0.14264 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16046 0.17709 0.20364 Eigenvalues --- 0.22000 0.22625 0.23009 0.24562 0.26817 Eigenvalues --- 0.28161 0.28687 0.30519 0.30937 0.32113 Eigenvalues --- 0.33983 0.33997 0.34064 0.34154 0.35068 Eigenvalues --- 0.35128 0.35177 0.35185 0.35319 0.35932 Eigenvalues --- 0.38521 0.39498 0.41532 0.44325 0.45770 Eigenvalues --- 0.45959 0.46768 RFO step: Lambda=-6.03549450D-03 EMin= 6.76151057D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02812095 RMS(Int)= 0.00102451 Iteration 2 RMS(Cart)= 0.00095653 RMS(Int)= 0.00058764 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00058764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62981 0.00342 0.00000 0.00846 0.00835 2.63815 R2 2.63918 -0.00213 0.00000 -0.00411 -0.00413 2.63505 R3 2.05388 -0.00065 0.00000 -0.00181 -0.00181 2.05207 R4 2.63233 0.00410 0.00000 0.00948 0.00938 2.64172 R5 2.05376 -0.00028 0.00000 -0.00077 -0.00077 2.05299 R6 2.64944 -0.00413 0.00000 -0.00944 -0.00942 2.64003 R7 2.05468 -0.00055 0.00000 -0.00155 -0.00155 2.05314 R8 2.67307 -0.00391 0.00000 -0.01122 -0.01117 2.66191 R9 2.86101 0.00028 0.00000 0.00436 0.00405 2.86506 R10 2.65322 -0.00358 0.00000 -0.00872 -0.00862 2.64460 R11 2.85233 -0.01256 0.00000 -0.04384 -0.04363 2.80870 R12 2.05564 -0.00012 0.00000 -0.00033 -0.00033 2.05531 R13 2.89809 0.00161 0.00000 0.00912 0.00931 2.90740 R14 2.07223 -0.00124 0.00000 -0.00357 -0.00357 2.06866 R15 2.07359 -0.00053 0.00000 -0.00154 -0.00154 2.07205 R16 2.82885 0.00774 0.00000 0.02497 0.02485 2.85370 R17 2.07334 0.00066 0.00000 0.00192 0.00192 2.07526 R18 2.07071 0.00068 0.00000 0.00195 0.00195 2.07266 R19 2.85006 -0.01390 0.00000 -0.05521 -0.05515 2.79491 R20 2.69933 0.00193 0.00000 0.01027 0.01034 2.70967 R21 2.04189 0.00752 0.00000 0.02058 0.02058 2.06247 R22 2.72990 0.00081 0.00000 0.00384 0.00379 2.73370 R23 2.05161 0.00228 0.00000 0.00634 0.00634 2.05794 A1 2.09510 -0.00240 0.00000 -0.00802 -0.00808 2.08702 A2 2.09477 0.00187 0.00000 0.00808 0.00810 2.10287 A3 2.09330 0.00053 0.00000 -0.00001 0.00001 2.09330 A4 2.09314 -0.00069 0.00000 0.00041 0.00025 2.09339 A5 2.09540 0.00040 0.00000 0.00019 0.00022 2.09562 A6 2.09461 0.00029 0.00000 -0.00047 -0.00044 2.09417 A7 2.09832 0.00278 0.00000 0.01208 0.01209 2.11042 A8 2.08365 0.00110 0.00000 0.00899 0.00897 2.09263 A9 2.10120 -0.00388 0.00000 -0.02104 -0.02105 2.08014 A10 2.10398 -0.00610 0.00000 -0.02679 -0.02684 2.07714 A11 2.09714 0.00414 0.00000 0.01879 0.01847 2.11562 A12 2.08012 0.00201 0.00000 0.01009 0.00990 2.09002 A13 2.05883 0.00818 0.00000 0.03249 0.03241 2.09124 A14 2.10450 -0.00120 0.00000 -0.01345 -0.01304 2.09146 A15 2.11980 -0.00698 0.00000 -0.01922 -0.01968 2.10012 A16 2.11682 -0.00178 0.00000 -0.00981 -0.00966 2.10716 A17 2.07711 0.00222 0.00000 0.01293 0.01284 2.08995 A18 2.08924 -0.00044 0.00000 -0.00308 -0.00317 2.08607 A19 1.97168 -0.00279 0.00000 -0.00156 -0.00181 1.96987 A20 1.92348 0.00044 0.00000 0.00159 0.00161 1.92509 A21 1.88295 0.00201 0.00000 0.00877 0.00871 1.89165 A22 1.89391 0.00194 0.00000 0.01895 0.01882 1.91273 A23 1.91803 -0.00069 0.00000 -0.02073 -0.02045 1.89759 A24 1.87128 -0.00085 0.00000 -0.00781 -0.00774 1.86354 A25 1.98229 -0.00440 0.00000 -0.02211 -0.02205 1.96024 A26 1.90499 0.00251 0.00000 0.01767 0.01777 1.92276 A27 1.90993 0.00096 0.00000 0.00336 0.00316 1.91309 A28 1.88459 -0.00011 0.00000 -0.00291 -0.00286 1.88173 A29 1.91222 0.00225 0.00000 0.00845 0.00848 1.92070 A30 1.86614 -0.00106 0.00000 -0.00348 -0.00354 1.86260 A31 2.07105 0.00010 0.00000 0.00226 0.00250 2.07355 A32 2.03106 0.00067 0.00000 0.00424 0.00413 2.03519 A33 1.99097 0.00436 0.00000 0.03052 0.03044 2.02141 A34 2.08471 -0.00425 0.00000 -0.01162 -0.01246 2.07224 A35 2.06905 -0.00563 0.00000 -0.05581 -0.05596 2.01309 A36 2.05058 0.00510 0.00000 0.02930 0.02874 2.07933 A37 2.05451 0.00217 0.00000 -0.00417 -0.00555 2.04896 A38 2.05162 -0.00448 0.00000 -0.02132 -0.02534 2.02628 A39 2.03492 0.00100 0.00000 0.04724 0.04621 2.08113 A40 2.02729 -0.00282 0.00000 -0.04578 -0.04763 1.97966 D1 -0.00059 -0.00024 0.00000 -0.00321 -0.00327 -0.00386 D2 3.13164 0.00015 0.00000 0.01115 0.01128 -3.14026 D3 -3.13489 -0.00027 0.00000 -0.01163 -0.01174 3.13656 D4 -0.00266 0.00013 0.00000 0.00273 0.00282 0.00016 D5 0.00478 0.00004 0.00000 -0.00423 -0.00431 0.00046 D6 -3.13164 0.00002 0.00000 -0.01238 -0.01235 3.13920 D7 3.13908 0.00006 0.00000 0.00422 0.00414 -3.13996 D8 0.00267 0.00005 0.00000 -0.00394 -0.00389 -0.00123 D9 -0.01248 0.00031 0.00000 0.01673 0.01692 0.00444 D10 3.12381 0.00068 0.00000 0.02290 0.02330 -3.13608 D11 3.13847 -0.00008 0.00000 0.00238 0.00238 3.14085 D12 -0.00843 0.00028 0.00000 0.00854 0.00876 0.00033 D13 0.02153 -0.00030 0.00000 -0.02357 -0.02310 -0.00157 D14 3.09567 0.00053 0.00000 0.01313 0.01350 3.10917 D15 -3.11470 -0.00068 0.00000 -0.02989 -0.02953 3.13896 D16 -0.04056 0.00015 0.00000 0.00681 0.00707 -0.03349 D17 -0.01706 0.00006 0.00000 0.01581 0.01523 -0.00183 D18 3.13639 -0.00009 0.00000 0.03278 0.03242 -3.11437 D19 -3.09185 -0.00085 0.00000 -0.02089 -0.02118 -3.11303 D20 0.06160 -0.00101 0.00000 -0.00392 -0.00399 0.05762 D21 2.58155 -0.00060 0.00000 -0.02410 -0.02475 2.55680 D22 0.45983 -0.00149 0.00000 -0.04857 -0.04901 0.41082 D23 -1.57795 -0.00186 0.00000 -0.04513 -0.04563 -1.62358 D24 -0.62657 -0.00010 0.00000 0.01067 0.01070 -0.61587 D25 -2.74830 -0.00098 0.00000 -0.01380 -0.01355 -2.76185 D26 1.49711 -0.00135 0.00000 -0.01036 -0.01018 1.48693 D27 0.00401 0.00008 0.00000 -0.00192 -0.00162 0.00239 D28 3.14039 0.00010 0.00000 0.00634 0.00645 -3.13635 D29 3.13363 0.00028 0.00000 -0.01901 -0.01884 3.11479 D30 -0.01318 0.00030 0.00000 -0.01075 -0.01078 -0.02395 D31 0.28230 0.00166 0.00000 -0.01071 -0.01089 0.27141 D32 -0.87159 -0.00506 0.00000 -0.03732 -0.03658 -0.90817 D33 2.85146 0.00486 0.00000 0.10259 0.10090 2.95236 D34 -2.84701 0.00139 0.00000 0.00651 0.00603 -2.84099 D35 2.28228 -0.00533 0.00000 -0.02010 -0.01966 2.26263 D36 -0.27785 0.00459 0.00000 0.11982 0.11782 -0.16003 D37 0.84417 -0.00090 0.00000 -0.01158 -0.01157 0.83260 D38 -1.25952 0.00036 0.00000 -0.00582 -0.00577 -1.26529 D39 2.98699 -0.00035 0.00000 -0.01360 -0.01362 2.97337 D40 2.98250 -0.00081 0.00000 0.00298 0.00295 2.98545 D41 0.87881 0.00045 0.00000 0.00873 0.00875 0.88756 D42 -1.15786 -0.00026 0.00000 0.00095 0.00090 -1.15696 D43 -1.25962 -0.00110 0.00000 -0.00709 -0.00719 -1.26681 D44 2.91988 0.00015 0.00000 -0.00134 -0.00139 2.91849 D45 0.88321 -0.00055 0.00000 -0.00911 -0.00924 0.87397 D46 -0.52438 -0.00193 0.00000 -0.01466 -0.01471 -0.53909 D47 0.64926 0.00195 0.00000 0.00168 0.00150 0.65076 D48 -3.12622 -0.00101 0.00000 -0.04935 -0.05002 3.10694 D49 1.59078 -0.00166 0.00000 -0.00857 -0.00836 1.58242 D50 2.76442 0.00223 0.00000 0.00777 0.00785 2.77227 D51 -1.01106 -0.00073 0.00000 -0.04325 -0.04367 -1.05473 D52 -2.66593 -0.00177 0.00000 -0.00980 -0.00962 -2.67556 D53 -1.49229 0.00211 0.00000 0.00654 0.00659 -1.48570 D54 1.01541 -0.00085 0.00000 -0.04449 -0.04493 0.97047 D55 -0.03204 0.00061 0.00000 0.02335 0.02371 -0.00833 D56 -2.60667 -0.00074 0.00000 -0.06646 -0.06808 -2.67475 D57 2.54052 0.00240 0.00000 0.07330 0.07358 2.61410 D58 -0.03411 0.00105 0.00000 -0.01652 -0.01820 -0.05232 Item Value Threshold Converged? Maximum Force 0.013896 0.000450 NO RMS Force 0.003029 0.000300 NO Maximum Displacement 0.123434 0.001800 NO RMS Displacement 0.028488 0.001200 NO Predicted change in Energy=-3.236287D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.674910 0.352963 -0.123801 2 6 0 -2.617384 -1.039386 -0.040079 3 6 0 -1.381223 -1.680532 0.082669 4 6 0 -0.193380 -0.946612 0.128674 5 6 0 -0.254818 0.458323 0.047451 6 6 0 -1.494850 1.094492 -0.079427 7 6 0 1.147553 -1.632153 0.303501 8 6 0 2.286995 -0.915525 -0.441613 9 6 0 2.288176 0.573711 -0.191373 10 6 0 0.999751 1.255195 0.059611 11 8 0 1.938188 1.002962 1.131242 12 1 0 -3.630018 0.859840 -0.224027 13 1 0 -3.531724 -1.625062 -0.075086 14 1 0 -1.336909 -2.764446 0.142599 15 1 0 -1.536322 2.179243 -0.146678 16 1 0 1.088321 -2.673036 -0.030256 17 1 0 1.386867 -1.656013 1.373282 18 1 0 2.190256 -1.074272 -1.523946 19 1 0 3.250265 -1.347532 -0.144196 20 1 0 3.094685 1.134906 -0.666537 21 1 0 0.899181 2.310835 -0.188309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396050 0.000000 3 C 2.418958 1.397937 0.000000 4 C 2.812585 2.431642 1.397042 0.000000 5 C 2.428430 2.798662 2.417587 1.408621 0.000000 6 C 1.394410 2.411445 2.782076 2.429658 1.399459 7 C 4.328337 3.826770 2.538861 1.516124 2.530276 8 C 5.131332 4.922347 3.783639 2.545280 2.930436 9 C 4.968453 5.166187 4.315228 2.927785 2.556789 10 C 3.788244 4.284705 3.779954 2.505250 1.486302 11 O 4.824760 5.128003 4.395353 3.057705 2.506094 12 H 1.085910 2.160168 3.406557 3.898480 3.409823 13 H 2.156174 1.086397 2.156993 3.412676 3.885051 14 H 3.402859 2.156111 1.086473 2.147644 3.400913 15 H 2.152256 3.397003 3.869692 3.413250 2.154414 16 H 4.829837 4.049834 2.663919 2.156051 3.408148 17 H 4.772345 4.290902 3.054276 2.132951 2.987202 18 H 5.259966 5.031548 3.962855 2.903302 3.285807 19 H 6.164398 5.876657 4.648982 3.477626 3.947588 20 H 5.847583 6.143917 5.340575 3.971957 3.490947 21 H 4.075728 4.859237 4.604854 3.450380 2.195244 6 7 8 9 10 6 C 0.000000 7 C 3.816218 0.000000 8 C 4.298104 1.538531 0.000000 9 C 3.820344 2.532144 1.510114 0.000000 10 C 2.503635 2.901396 2.572984 1.479004 0.000000 11 O 3.641407 2.872993 2.505221 1.433896 1.446609 12 H 2.152885 5.414194 6.181448 5.925197 4.655267 13 H 3.397771 4.694573 5.873267 6.222488 5.371060 14 H 3.868545 2.735056 4.110048 4.939237 4.650201 15 H 1.087624 4.683223 4.927710 4.148074 2.707043 16 H 4.568310 1.094687 2.166766 3.465108 3.930256 17 H 4.240275 1.096482 2.156941 2.869175 3.217253 18 H 4.513333 2.176699 1.098182 2.121600 3.058001 19 H 5.337021 2.168603 1.096803 2.149189 3.446816 20 H 4.627111 3.519788 2.215225 1.091411 2.220475 21 H 2.687514 3.981295 3.521304 2.224166 1.089015 11 12 13 14 15 11 O 0.000000 12 H 5.732552 0.000000 13 H 6.187218 2.491301 0.000000 14 H 5.088913 4.304440 2.482497 0.000000 15 H 3.884448 2.475959 4.296451 4.956158 0.000000 16 H 3.947697 5.897582 4.737623 2.433100 5.517872 17 H 2.726295 5.835242 5.127501 3.187814 5.056134 18 H 3.380601 6.269463 5.928204 4.251464 5.135134 19 H 2.978777 7.226144 6.788016 4.809580 5.945550 20 H 2.141706 6.744858 7.202536 5.958076 4.775679 21 H 2.128681 4.756081 5.927649 5.555904 2.439411 16 17 18 19 20 16 H 0.000000 17 H 1.758802 0.000000 18 H 2.449778 3.062317 0.000000 19 H 2.538492 2.422840 1.761250 0.000000 20 H 4.350950 3.855740 2.536456 2.541563 0.000000 21 H 4.989961 4.290954 3.861314 4.348930 2.536088 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.677804 -0.823913 -0.123425 2 6 0 2.784737 0.560742 0.018879 3 6 0 1.630652 1.342470 0.124799 4 6 0 0.362292 0.757535 0.095803 5 6 0 0.257624 -0.640176 -0.044413 6 6 0 1.416315 -1.417280 -0.154098 7 6 0 -0.892517 1.594032 0.251874 8 6 0 -2.078254 1.051177 -0.564466 9 6 0 -2.268804 -0.435428 -0.379694 10 6 0 -1.083099 -1.278095 -0.112355 11 8 0 -2.027665 -0.955338 0.934689 12 1 0 3.568334 -1.439106 -0.211142 13 1 0 3.763532 1.031551 0.042507 14 1 0 1.714579 2.420542 0.230358 15 1 0 1.329770 -2.495549 -0.267107 16 1 0 -0.694869 2.632149 -0.033762 17 1 0 -1.171015 1.605173 1.312340 18 1 0 -1.918700 1.239007 -1.634637 19 1 0 -2.993994 1.585426 -0.283439 20 1 0 -3.116718 -0.875217 -0.907713 21 1 0 -1.100096 -2.327655 -0.402339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3889802 0.9628635 0.7400855 Standard basis: 6-31G(d,p) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 378 primitive gaussians, 215 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 584.0884110871 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 584.0723384708 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.89D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000488 -0.000343 -0.004856 Ang= 0.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=275791158. 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. Inv3: Mode=1 IEnd= 7902387. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1596. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1265 583. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1596. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1615 1582. Error on total polarization charges = 0.00688 SCF Done: E(RB3LYP) = -462.316554563 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0096 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000398928 -0.000489684 0.000036480 2 6 0.000047761 -0.000427776 -0.000118244 3 6 -0.001388660 0.001367216 -0.000375955 4 6 0.002242530 -0.002052218 0.000621247 5 6 -0.002560279 0.000956245 0.000275607 6 6 0.000491217 0.000797245 -0.000496960 7 6 -0.001473771 0.001321129 0.000249137 8 6 0.001192277 -0.002275014 -0.000808094 9 6 -0.002334574 0.001062557 -0.001656361 10 6 0.001265386 -0.001606013 -0.003120335 11 8 0.003043477 -0.000684400 0.004967993 12 1 -0.000086825 -0.000281814 0.000096470 13 1 0.000278392 -0.000107121 0.000049261 14 1 -0.000104682 -0.000417884 -0.000106344 15 1 0.000603782 -0.000262884 -0.000013593 16 1 -0.000467867 0.000089023 0.000445922 17 1 0.000669097 0.000382332 -0.000166564 18 1 -0.000155793 0.000518440 0.000155151 19 1 -0.000360511 0.000523431 -0.000263127 20 1 -0.000223533 0.001146753 0.001097083 21 1 -0.000278497 0.000440436 -0.000868773 ------------------------------------------------------------------- Cartesian Forces: Max 0.004967993 RMS 0.001247007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003877982 RMS 0.000663786 Search for a local minimum. Step number 2 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.30D-03 DEPred=-3.24D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 5.0454D-01 8.3630D-01 Trust test= 1.02D+00 RLast= 2.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00674 0.01143 0.01209 0.01530 0.01830 Eigenvalues --- 0.02082 0.02096 0.02119 0.02164 0.02171 Eigenvalues --- 0.02191 0.02300 0.02716 0.03638 0.03988 Eigenvalues --- 0.05175 0.05826 0.08347 0.08490 0.09397 Eigenvalues --- 0.11290 0.13464 0.14595 0.15591 0.15975 Eigenvalues --- 0.16000 0.16000 0.16066 0.16937 0.20550 Eigenvalues --- 0.21982 0.22409 0.22708 0.24112 0.26276 Eigenvalues --- 0.28213 0.29026 0.30304 0.31144 0.32021 Eigenvalues --- 0.33982 0.34003 0.34059 0.34181 0.35068 Eigenvalues --- 0.35138 0.35176 0.35184 0.35286 0.35988 Eigenvalues --- 0.38814 0.39972 0.41558 0.44327 0.45854 Eigenvalues --- 0.46242 0.46769 RFO step: Lambda=-3.40151756D-04 EMin= 6.73594606D-03 Quartic linear search produced a step of 0.08324. Iteration 1 RMS(Cart)= 0.01482248 RMS(Int)= 0.00015700 Iteration 2 RMS(Cart)= 0.00018235 RMS(Int)= 0.00005627 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63815 -0.00005 0.00069 -0.00014 0.00054 2.63869 R2 2.63505 0.00094 -0.00034 0.00255 0.00220 2.63726 R3 2.05207 -0.00006 -0.00015 -0.00014 -0.00029 2.05178 R4 2.64172 -0.00070 0.00078 -0.00190 -0.00113 2.64059 R5 2.05299 -0.00018 -0.00006 -0.00053 -0.00059 2.05240 R6 2.64003 0.00066 -0.00078 0.00163 0.00085 2.64088 R7 2.05314 0.00041 -0.00013 0.00130 0.00117 2.05430 R8 2.66191 0.00031 -0.00093 0.00089 -0.00002 2.66189 R9 2.86506 -0.00094 0.00034 -0.00435 -0.00404 2.86102 R10 2.64460 -0.00044 -0.00072 -0.00079 -0.00150 2.64309 R11 2.80870 0.00077 -0.00363 0.00486 0.00126 2.80997 R12 2.05531 -0.00028 -0.00003 -0.00086 -0.00089 2.05442 R13 2.90740 0.00075 0.00077 0.00184 0.00262 2.91002 R14 2.06866 -0.00019 -0.00030 -0.00051 -0.00080 2.06785 R15 2.07205 -0.00003 -0.00013 -0.00005 -0.00017 2.07188 R16 2.85370 0.00091 0.00207 0.00214 0.00418 2.85788 R17 2.07526 -0.00021 0.00016 -0.00073 -0.00057 2.07469 R18 2.07266 -0.00060 0.00016 -0.00194 -0.00178 2.07088 R19 2.79491 -0.00256 -0.00459 -0.00986 -0.01446 2.78046 R20 2.70967 0.00157 0.00086 0.00395 0.00484 2.71451 R21 2.06247 -0.00005 0.00171 -0.00077 0.00095 2.06341 R22 2.73370 0.00388 0.00032 0.01342 0.01372 2.74742 R23 2.05794 0.00065 0.00053 0.00180 0.00233 2.06027 A1 2.08702 -0.00005 -0.00067 0.00039 -0.00030 2.08672 A2 2.10287 -0.00027 0.00067 -0.00232 -0.00164 2.10122 A3 2.09330 0.00032 0.00000 0.00193 0.00193 2.09524 A4 2.09339 0.00000 0.00002 -0.00012 -0.00011 2.09327 A5 2.09562 0.00024 0.00002 0.00171 0.00173 2.09735 A6 2.09417 -0.00025 -0.00004 -0.00159 -0.00163 2.09255 A7 2.11042 0.00056 0.00101 0.00130 0.00231 2.11273 A8 2.09263 -0.00041 0.00075 -0.00205 -0.00131 2.09131 A9 2.08014 -0.00014 -0.00175 0.00075 -0.00101 2.07913 A10 2.07714 -0.00081 -0.00223 -0.00183 -0.00407 2.07306 A11 2.11562 0.00088 0.00154 0.00602 0.00753 2.12315 A12 2.09002 -0.00007 0.00082 -0.00391 -0.00318 2.08684 A13 2.09124 0.00061 0.00270 0.00161 0.00430 2.09554 A14 2.09146 -0.00099 -0.00109 -0.00529 -0.00637 2.08508 A15 2.10012 0.00038 -0.00164 0.00352 0.00185 2.10197 A16 2.10716 -0.00032 -0.00080 -0.00136 -0.00216 2.10500 A17 2.08995 0.00077 0.00107 0.00454 0.00560 2.09555 A18 2.08607 -0.00045 -0.00026 -0.00317 -0.00344 2.08263 A19 1.96987 0.00040 -0.00015 -0.00135 -0.00162 1.96825 A20 1.92509 -0.00078 0.00013 -0.00305 -0.00288 1.92221 A21 1.89165 0.00062 0.00072 0.00411 0.00485 1.89650 A22 1.91273 0.00031 0.00157 0.00484 0.00642 1.91915 A23 1.89759 -0.00064 -0.00170 -0.00555 -0.00719 1.89040 A24 1.86354 0.00009 -0.00064 0.00106 0.00042 1.86396 A25 1.96024 -0.00076 -0.00184 -0.01041 -0.01233 1.94791 A26 1.92276 0.00023 0.00148 0.00519 0.00666 1.92942 A27 1.91309 0.00058 0.00026 0.00376 0.00400 1.91709 A28 1.88173 0.00020 -0.00024 -0.00026 -0.00045 1.88128 A29 1.92070 -0.00020 0.00071 -0.00141 -0.00067 1.92004 A30 1.86260 -0.00003 -0.00029 0.00381 0.00347 1.86607 A31 2.07355 -0.00038 0.00021 -0.00192 -0.00177 2.07178 A32 2.03519 -0.00135 0.00034 -0.00293 -0.00258 2.03261 A33 2.02141 0.00124 0.00253 0.00740 0.00995 2.03136 A34 2.07224 -0.00099 -0.00104 -0.00472 -0.00578 2.06646 A35 2.01309 -0.00051 -0.00466 -0.00731 -0.01200 2.00110 A36 2.07933 0.00130 0.00239 0.00257 0.00489 2.08421 A37 2.04896 -0.00047 -0.00046 0.00190 0.00133 2.05029 A38 2.02628 -0.00050 -0.00211 -0.00252 -0.00497 2.02131 A39 2.08113 -0.00082 0.00385 -0.00873 -0.00497 2.07615 A40 1.97966 0.00047 -0.00396 0.01131 0.00721 1.98688 D1 -0.00386 0.00001 -0.00027 0.00217 0.00190 -0.00196 D2 -3.14026 0.00003 0.00094 0.00233 0.00328 -3.13697 D3 3.13656 0.00002 -0.00098 0.00095 -0.00004 3.13652 D4 0.00016 0.00004 0.00023 0.00110 0.00135 0.00151 D5 0.00046 -0.00009 -0.00036 -0.00581 -0.00617 -0.00571 D6 3.13920 0.00001 -0.00103 -0.00321 -0.00422 3.13497 D7 -3.13996 -0.00010 0.00034 -0.00458 -0.00424 3.13898 D8 -0.00123 0.00000 -0.00032 -0.00198 -0.00229 -0.00352 D9 0.00444 0.00003 0.00141 0.00138 0.00281 0.00726 D10 -3.13608 0.00015 0.00194 0.00449 0.00648 -3.12960 D11 3.14085 0.00000 0.00020 0.00124 0.00144 -3.14089 D12 0.00033 0.00012 0.00073 0.00435 0.00510 0.00543 D13 -0.00157 0.00003 -0.00192 -0.00132 -0.00321 -0.00478 D14 3.10917 0.00027 0.00112 0.00896 0.01014 3.11931 D15 3.13896 -0.00010 -0.00246 -0.00441 -0.00684 3.13211 D16 -0.03349 0.00014 0.00059 0.00587 0.00650 -0.02699 D17 -0.00183 -0.00011 0.00127 -0.00227 -0.00107 -0.00290 D18 -3.11437 -0.00016 0.00270 0.00403 0.00666 -3.10770 D19 -3.11303 -0.00036 -0.00176 -0.01258 -0.01433 -3.12736 D20 0.05762 -0.00042 -0.00033 -0.00628 -0.00659 0.05102 D21 2.55680 -0.00034 -0.00206 -0.02545 -0.02758 2.52922 D22 0.41082 -0.00044 -0.00408 -0.02850 -0.03263 0.37819 D23 -1.62358 -0.00046 -0.00380 -0.03046 -0.03433 -1.65792 D24 -0.61587 -0.00011 0.00089 -0.01506 -0.01415 -0.63002 D25 -2.76185 -0.00021 -0.00113 -0.01811 -0.01919 -2.78105 D26 1.48693 -0.00023 -0.00085 -0.02007 -0.02090 1.46603 D27 0.00239 0.00014 -0.00013 0.00587 0.00578 0.00817 D28 -3.13635 0.00004 0.00054 0.00326 0.00383 -3.13252 D29 3.11479 0.00017 -0.00157 -0.00061 -0.00217 3.11261 D30 -0.02395 0.00008 -0.00090 -0.00322 -0.00412 -0.02808 D31 0.27141 0.00044 -0.00091 0.01511 0.01418 0.28558 D32 -0.90817 -0.00032 -0.00304 0.01223 0.00928 -0.89889 D33 2.95236 0.00017 0.00840 -0.00667 0.00159 2.95395 D34 -2.84099 0.00038 0.00050 0.02148 0.02190 -2.81908 D35 2.26263 -0.00038 -0.00164 0.01860 0.01700 2.27963 D36 -0.16003 0.00011 0.00981 -0.00031 0.00932 -0.15071 D37 0.83260 0.00069 -0.00096 0.02604 0.02506 0.85766 D38 -1.26529 0.00078 -0.00048 0.02971 0.02926 -1.23603 D39 2.97337 0.00034 -0.00113 0.01978 0.01863 2.99201 D40 2.98545 0.00018 0.00025 0.02472 0.02494 3.01040 D41 0.88756 0.00028 0.00073 0.02839 0.02914 0.91670 D42 -1.15696 -0.00017 0.00008 0.01846 0.01851 -1.13845 D43 -1.26681 0.00010 -0.00060 0.02553 0.02491 -1.24189 D44 2.91849 0.00019 -0.00012 0.02920 0.02911 2.94760 D45 0.87397 -0.00026 -0.00077 0.01928 0.01848 0.89245 D46 -0.53909 -0.00060 -0.00122 -0.01665 -0.01784 -0.55693 D47 0.65076 0.00097 0.00012 -0.01013 -0.01002 0.64075 D48 3.10694 -0.00008 -0.00416 -0.01689 -0.02109 3.08585 D49 1.58242 -0.00065 -0.00070 -0.01689 -0.01754 1.56488 D50 2.77227 0.00092 0.00065 -0.01037 -0.00972 2.76256 D51 -1.05473 -0.00013 -0.00363 -0.01713 -0.02079 -1.07552 D52 -2.67556 -0.00068 -0.00080 -0.01325 -0.01402 -2.68957 D53 -1.48570 0.00089 0.00055 -0.00673 -0.00619 -1.49190 D54 0.97047 -0.00016 -0.00374 -0.01349 -0.01727 0.95320 D55 -0.00833 0.00030 0.00197 -0.00147 0.00057 -0.00776 D56 -2.67475 0.00047 -0.00567 0.01924 0.01344 -2.66131 D57 2.61410 0.00041 0.00613 0.00230 0.00846 2.62257 D58 -0.05232 0.00059 -0.00152 0.02301 0.02133 -0.03099 Item Value Threshold Converged? Maximum Force 0.003878 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.068773 0.001800 NO RMS Displacement 0.014825 0.001200 NO Predicted change in Energy=-1.945832D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.673615 0.352619 -0.132119 2 6 0 -2.616752 -1.039858 -0.045346 3 6 0 -1.381917 -1.680466 0.086434 4 6 0 -0.192601 -0.948758 0.142225 5 6 0 -0.255953 0.455855 0.057191 6 6 0 -1.492400 1.094262 -0.083872 7 6 0 1.150084 -1.627033 0.313402 8 6 0 2.279032 -0.916950 -0.456401 9 6 0 2.283831 0.571752 -0.190177 10 6 0 1.002987 1.247028 0.071222 11 8 0 1.948260 0.984417 1.144179 12 1 0 -3.628712 0.857741 -0.239385 13 1 0 -3.529534 -1.627006 -0.086156 14 1 0 -1.338883 -2.765253 0.142577 15 1 0 -1.526611 2.178419 -0.156905 16 1 0 1.085885 -2.673766 0.000933 17 1 0 1.408459 -1.629730 1.378910 18 1 0 2.159681 -1.063916 -1.537834 19 1 0 3.247030 -1.350329 -0.180589 20 1 0 3.087840 1.145425 -0.655732 21 1 0 0.902588 2.303447 -0.178858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.418612 1.397341 0.000000 4 C 2.815010 2.433103 1.397491 0.000000 5 C 2.427259 2.796612 2.415060 1.408610 0.000000 6 C 1.395576 2.412493 2.782144 2.431981 1.398664 7 C 4.328763 3.829168 2.542715 1.513988 2.526065 8 C 5.123054 4.914547 3.778912 2.543292 2.928228 9 C 4.962626 5.160811 4.311230 2.924920 2.554432 10 C 3.789290 4.283217 3.776006 2.501189 1.486971 11 O 4.836304 5.133419 4.394372 3.053582 2.513857 12 H 1.085755 2.159304 3.405398 3.900759 3.409541 13 H 2.157226 1.086084 2.155204 3.412814 3.882678 14 H 3.402660 2.155284 1.087091 2.147932 3.399347 15 H 2.156334 3.399729 3.869256 3.412960 2.151193 16 H 4.828100 4.047384 2.661579 2.151776 3.405616 17 H 4.782912 4.310310 3.075592 2.134597 2.977729 18 H 5.229088 5.004239 3.944781 2.892938 3.269419 19 H 6.160879 5.873553 4.648381 3.478007 3.948384 20 H 5.839270 6.139250 5.339962 3.972861 3.487795 21 H 4.073959 4.856055 4.600098 3.446646 2.193521 6 7 8 9 10 6 C 0.000000 7 C 3.813921 0.000000 8 C 4.290390 1.539915 0.000000 9 C 3.813690 2.524605 1.512327 0.000000 10 C 2.504865 2.887994 2.566997 1.471355 0.000000 11 O 3.654903 2.854285 2.507282 1.436456 1.453872 12 H 2.154984 5.414477 6.172363 5.919659 4.658396 13 H 3.399297 4.696645 5.863506 6.216154 5.369226 14 H 3.869199 2.742204 4.106618 4.936636 4.646272 15 H 1.087152 4.676253 4.914664 4.135450 2.705253 16 H 4.566484 1.094262 2.172362 3.464821 3.922300 17 H 4.239675 1.096390 2.152747 2.841625 3.185936 18 H 4.484354 2.182536 1.097881 2.122970 3.044250 19 H 5.333627 2.172044 1.095860 2.149940 3.441715 20 H 4.616084 3.518613 2.224250 1.091912 2.210293 21 H 2.684608 3.968909 3.513201 2.215112 1.090248 11 12 13 14 15 11 O 0.000000 12 H 5.747426 0.000000 13 H 6.191888 2.491441 0.000000 14 H 5.086112 4.302940 2.479290 0.000000 15 H 3.897844 2.483913 4.300926 4.956291 0.000000 16 H 3.928486 5.895482 4.733433 2.430624 5.513052 17 H 2.679599 5.846321 5.150747 3.219599 5.047312 18 H 3.381355 6.235721 5.898441 4.237721 5.099847 19 H 2.982089 7.221832 6.782868 4.810098 5.936351 20 H 2.136410 6.735590 7.197251 5.960417 4.754898 21 H 2.140957 4.756723 5.924589 5.551507 2.432514 16 17 18 19 20 16 H 0.000000 17 H 1.758660 0.000000 18 H 2.472339 3.064617 0.000000 19 H 2.540666 2.427025 1.762519 0.000000 20 H 4.361794 3.829043 2.553579 2.545562 0.000000 21 H 4.983830 4.260566 3.842685 4.341254 2.518679 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.678129 -0.824175 -0.127402 2 6 0 2.784547 0.560558 0.017318 3 6 0 1.630670 1.340705 0.129120 4 6 0 0.361067 0.757080 0.107408 5 6 0 0.259559 -0.640545 -0.035850 6 6 0 1.415700 -1.418349 -0.156764 7 6 0 -0.896987 1.586160 0.256025 8 6 0 -2.068299 1.048310 -0.586639 9 6 0 -2.262706 -0.437919 -0.385489 10 6 0 -1.084404 -1.273106 -0.104506 11 8 0 -2.037135 -0.939092 0.941669 12 1 0 3.569687 -1.436942 -0.219625 13 1 0 3.761920 1.033770 0.037094 14 1 0 1.715324 2.419746 0.230473 15 1 0 1.323103 -2.495047 -0.275290 16 1 0 -0.694528 2.628578 -0.008139 17 1 0 -1.199175 1.579331 1.309926 18 1 0 -1.885408 1.221061 -1.655306 19 1 0 -2.988550 1.585021 -0.329755 20 1 0 -3.108605 -0.891549 -0.906016 21 1 0 -1.100350 -2.323533 -0.396036 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3938872 0.9620266 0.7416156 Standard basis: 6-31G(d,p) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 378 primitive gaussians, 215 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 584.2395465144 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 584.2234260299 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.90D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001034 0.000767 0.000232 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=275787914. 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. Inv3: Mode=1 IEnd= 7892652. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1590. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1347 641. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1590. Iteration 1 A^-1*A deviation from orthogonality is 1.02D-15 for 1596 1590. Error on total polarization charges = 0.00687 SCF Done: E(RB3LYP) = -462.316758253 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0096 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082180 -0.000249870 -0.000103983 2 6 0.000213072 0.000334023 -0.000041771 3 6 -0.000034303 -0.000047835 -0.000177774 4 6 0.000348160 -0.000871267 -0.000076759 5 6 -0.000521130 0.000596045 0.000248950 6 6 -0.000060762 -0.000035877 0.000082223 7 6 -0.000495219 0.000058484 0.000155958 8 6 0.000507154 -0.000437935 -0.000111890 9 6 0.001651794 -0.000788788 -0.001037849 10 6 -0.001306310 0.001131408 -0.001174326 11 8 0.000221181 0.000382955 0.001336130 12 1 -0.000061782 -0.000039499 -0.000004551 13 1 0.000020847 -0.000025646 0.000039664 14 1 -0.000121887 -0.000083596 0.000050408 15 1 -0.000001042 -0.000013484 0.000017824 16 1 0.000026283 -0.000115117 0.000055652 17 1 0.000231681 0.000259844 -0.000131461 18 1 -0.000324910 0.000058517 0.000146915 19 1 -0.000169734 0.000007024 -0.000072644 20 1 -0.000290974 -0.000125926 0.000298664 21 1 0.000085702 0.000006540 0.000500620 ------------------------------------------------------------------- Cartesian Forces: Max 0.001651794 RMS 0.000474260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001289617 RMS 0.000214134 Search for a local minimum. Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.04D-04 DEPred=-1.95D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 8.4853D-01 3.7653D-01 Trust test= 1.05D+00 RLast= 1.26D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00580 0.01142 0.01217 0.01530 0.01846 Eigenvalues --- 0.02084 0.02102 0.02125 0.02163 0.02171 Eigenvalues --- 0.02191 0.02309 0.02812 0.03678 0.04020 Eigenvalues --- 0.05173 0.05854 0.08318 0.08374 0.09342 Eigenvalues --- 0.11106 0.13443 0.14604 0.15541 0.15983 Eigenvalues --- 0.16000 0.16000 0.16051 0.16998 0.20505 Eigenvalues --- 0.22016 0.22654 0.22742 0.24285 0.28078 Eigenvalues --- 0.28816 0.28906 0.30269 0.31124 0.31879 Eigenvalues --- 0.33985 0.34001 0.34071 0.34158 0.35067 Eigenvalues --- 0.35129 0.35178 0.35183 0.35312 0.36020 Eigenvalues --- 0.38245 0.40245 0.41557 0.44320 0.45870 Eigenvalues --- 0.46169 0.46775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.19940186D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06904 -0.06904 Iteration 1 RMS(Cart)= 0.00704394 RMS(Int)= 0.00003292 Iteration 2 RMS(Cart)= 0.00003943 RMS(Int)= 0.00000658 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63869 -0.00025 0.00004 -0.00052 -0.00048 2.63821 R2 2.63726 -0.00003 0.00015 0.00000 0.00015 2.63741 R3 2.05178 0.00004 -0.00002 0.00009 0.00007 2.05185 R4 2.64059 -0.00014 -0.00008 -0.00034 -0.00042 2.64017 R5 2.05240 -0.00001 -0.00004 -0.00004 -0.00008 2.05232 R6 2.64088 0.00002 0.00006 0.00000 0.00006 2.64094 R7 2.05430 0.00008 0.00008 0.00028 0.00036 2.05466 R8 2.66189 0.00082 0.00000 0.00201 0.00201 2.66390 R9 2.86102 -0.00023 -0.00028 -0.00117 -0.00146 2.85956 R10 2.64309 -0.00004 -0.00010 -0.00017 -0.00027 2.64282 R11 2.80997 0.00045 0.00009 0.00168 0.00177 2.81174 R12 2.05442 -0.00001 -0.00006 -0.00008 -0.00014 2.05428 R13 2.91002 -0.00003 0.00018 -0.00039 -0.00022 2.90980 R14 2.06785 0.00010 -0.00006 0.00025 0.00020 2.06805 R15 2.07188 -0.00008 -0.00001 -0.00026 -0.00027 2.07161 R16 2.85788 0.00031 0.00029 0.00126 0.00155 2.85943 R17 2.07469 -0.00011 -0.00004 -0.00037 -0.00041 2.07429 R18 2.07088 -0.00017 -0.00012 -0.00059 -0.00072 2.07016 R19 2.78046 0.00129 -0.00100 0.00417 0.00318 2.78364 R20 2.71451 0.00094 0.00033 0.00246 0.00280 2.71731 R21 2.06341 -0.00041 0.00007 -0.00107 -0.00100 2.06241 R22 2.74742 0.00073 0.00095 0.00244 0.00339 2.75081 R23 2.06027 -0.00012 0.00016 -0.00024 -0.00008 2.06019 A1 2.08672 0.00008 -0.00002 0.00016 0.00014 2.08686 A2 2.10122 -0.00010 -0.00011 -0.00053 -0.00065 2.10058 A3 2.09524 0.00002 0.00013 0.00038 0.00051 2.09575 A4 2.09327 0.00023 -0.00001 0.00088 0.00087 2.09414 A5 2.09735 -0.00008 0.00012 -0.00015 -0.00003 2.09732 A6 2.09255 -0.00015 -0.00011 -0.00072 -0.00084 2.09171 A7 2.11273 -0.00007 0.00016 -0.00048 -0.00032 2.11240 A8 2.09131 -0.00009 -0.00009 -0.00053 -0.00062 2.09070 A9 2.07913 0.00016 -0.00007 0.00101 0.00095 2.08008 A10 2.07306 -0.00012 -0.00028 -0.00031 -0.00059 2.07248 A11 2.12315 -0.00005 0.00052 0.00091 0.00144 2.12459 A12 2.08684 0.00017 -0.00022 -0.00060 -0.00084 2.08600 A13 2.09554 -0.00007 0.00030 0.00021 0.00050 2.09604 A14 2.08508 -0.00009 -0.00044 -0.00128 -0.00172 2.08336 A15 2.10197 0.00016 0.00013 0.00096 0.00109 2.10306 A16 2.10500 -0.00004 -0.00015 -0.00044 -0.00059 2.10441 A17 2.09555 0.00002 0.00039 0.00044 0.00083 2.09638 A18 2.08263 0.00002 -0.00024 0.00000 -0.00024 2.08239 A19 1.96825 0.00014 -0.00011 -0.00173 -0.00188 1.96637 A20 1.92221 -0.00006 -0.00020 0.00101 0.00083 1.92304 A21 1.89650 0.00013 0.00033 0.00147 0.00181 1.89831 A22 1.91915 -0.00006 0.00044 0.00123 0.00168 1.92084 A23 1.89040 -0.00024 -0.00050 -0.00305 -0.00354 1.88686 A24 1.86396 0.00008 0.00003 0.00117 0.00119 1.86515 A25 1.94791 0.00007 -0.00085 -0.00289 -0.00376 1.94415 A26 1.92942 -0.00013 0.00046 -0.00108 -0.00062 1.92880 A27 1.91709 -0.00005 0.00028 0.00068 0.00096 1.91805 A28 1.88128 0.00002 -0.00003 0.00008 0.00005 1.88133 A29 1.92004 0.00001 -0.00005 0.00150 0.00147 1.92150 A30 1.86607 0.00009 0.00024 0.00191 0.00214 1.86821 A31 2.07178 0.00003 -0.00012 -0.00085 -0.00099 2.07080 A32 2.03261 0.00025 -0.00018 0.00016 -0.00001 2.03260 A33 2.03136 0.00006 0.00069 0.00165 0.00235 2.03371 A34 2.06646 -0.00007 -0.00040 -0.00044 -0.00083 2.06563 A35 2.00110 -0.00021 -0.00083 -0.00139 -0.00223 1.99887 A36 2.08421 -0.00032 0.00034 -0.00090 -0.00057 2.08364 A37 2.05029 0.00005 0.00009 -0.00090 -0.00081 2.04948 A38 2.02131 0.00016 -0.00034 0.00095 0.00059 2.02190 A39 2.07615 0.00025 -0.00034 0.00393 0.00358 2.07974 A40 1.98688 -0.00024 0.00050 -0.00501 -0.00451 1.98237 D1 -0.00196 -0.00002 0.00013 -0.00061 -0.00048 -0.00244 D2 -3.13697 -0.00005 0.00023 -0.00184 -0.00161 -3.13859 D3 3.13652 0.00002 0.00000 0.00056 0.00056 3.13708 D4 0.00151 -0.00001 0.00009 -0.00066 -0.00057 0.00094 D5 -0.00571 0.00005 -0.00043 0.00186 0.00143 -0.00428 D6 3.13497 0.00002 -0.00029 -0.00022 -0.00051 3.13446 D7 3.13898 0.00001 -0.00029 0.00069 0.00039 3.13938 D8 -0.00352 -0.00002 -0.00016 -0.00139 -0.00155 -0.00507 D9 0.00726 -0.00002 0.00019 -0.00036 -0.00017 0.00709 D10 -3.12960 -0.00003 0.00045 -0.00144 -0.00099 -3.13060 D11 -3.14089 0.00001 0.00010 0.00086 0.00096 -3.13994 D12 0.00543 0.00000 0.00035 -0.00022 0.00013 0.00556 D13 -0.00478 0.00003 -0.00022 0.00011 -0.00011 -0.00489 D14 3.11931 0.00000 0.00070 -0.00008 0.00062 3.11993 D15 3.13211 0.00004 -0.00047 0.00118 0.00070 3.13282 D16 -0.02699 0.00002 0.00045 0.00099 0.00144 -0.02555 D17 -0.00290 0.00000 -0.00007 0.00113 0.00105 -0.00185 D18 -3.10770 0.00001 0.00046 0.00463 0.00509 -3.10262 D19 -3.12736 0.00003 -0.00099 0.00130 0.00031 -3.12705 D20 0.05102 0.00003 -0.00046 0.00480 0.00434 0.05537 D21 2.52922 -0.00008 -0.00190 -0.01049 -0.01240 2.51682 D22 0.37819 -0.00006 -0.00225 -0.01160 -0.01385 0.36434 D23 -1.65792 -0.00020 -0.00237 -0.01442 -0.01680 -1.67472 D24 -0.63002 -0.00010 -0.00098 -0.01068 -0.01165 -0.64167 D25 -2.78105 -0.00008 -0.00133 -0.01179 -0.01311 -2.79415 D26 1.46603 -0.00023 -0.00144 -0.01461 -0.01606 1.44997 D27 0.00817 -0.00004 0.00040 -0.00213 -0.00173 0.00644 D28 -3.13252 -0.00001 0.00026 -0.00007 0.00020 -3.13232 D29 3.11261 -0.00005 -0.00015 -0.00571 -0.00587 3.10675 D30 -0.02808 -0.00002 -0.00028 -0.00365 -0.00394 -0.03202 D31 0.28558 -0.00011 0.00098 -0.00030 0.00068 0.28626 D32 -0.89889 0.00001 0.00064 0.00076 0.00140 -0.89749 D33 2.95395 0.00016 0.00011 0.00946 0.00957 2.96352 D34 -2.81908 -0.00010 0.00151 0.00324 0.00474 -2.81434 D35 2.27963 0.00002 0.00117 0.00429 0.00546 2.28509 D36 -0.15071 0.00017 0.00064 0.01299 0.01363 -0.13708 D37 0.85766 0.00007 0.00173 0.01084 0.01257 0.87023 D38 -1.23603 0.00009 0.00202 0.01338 0.01540 -1.22063 D39 2.99201 0.00009 0.00129 0.01127 0.01256 3.00456 D40 3.01040 0.00005 0.00172 0.01183 0.01355 3.02394 D41 0.91670 0.00007 0.00201 0.01437 0.01638 0.93308 D42 -1.13845 0.00007 0.00128 0.01226 0.01353 -1.12491 D43 -1.24189 -0.00002 0.00172 0.01216 0.01388 -1.22801 D44 2.94760 0.00000 0.00201 0.01470 0.01671 2.96431 D45 0.89245 0.00001 0.00128 0.01259 0.01387 0.90631 D46 -0.55693 0.00001 -0.00123 -0.00620 -0.00743 -0.56435 D47 0.64075 -0.00008 -0.00069 -0.00686 -0.00755 0.63320 D48 3.08585 -0.00001 -0.00146 -0.00683 -0.00829 3.07756 D49 1.56488 -0.00010 -0.00121 -0.00928 -0.01049 1.55439 D50 2.76256 -0.00018 -0.00067 -0.00994 -0.01061 2.75195 D51 -1.07552 -0.00012 -0.00144 -0.00991 -0.01135 -1.08687 D52 -2.68957 0.00002 -0.00097 -0.00615 -0.00712 -2.69669 D53 -1.49190 -0.00007 -0.00043 -0.00681 -0.00724 -1.49914 D54 0.95320 0.00000 -0.00119 -0.00678 -0.00797 0.94523 D55 -0.00776 0.00003 0.00004 0.00126 0.00130 -0.00645 D56 -2.66131 -0.00021 0.00093 -0.00795 -0.00703 -2.66834 D57 2.62257 0.00009 0.00058 0.00250 0.00309 2.62565 D58 -0.03099 -0.00015 0.00147 -0.00671 -0.00524 -0.03623 Item Value Threshold Converged? Maximum Force 0.001290 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.033020 0.001800 NO RMS Displacement 0.007047 0.001200 NO Predicted change in Energy=-2.357698D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.672991 0.351653 -0.135915 2 6 0 -2.614983 -1.040603 -0.050439 3 6 0 -1.380682 -1.681053 0.084716 4 6 0 -0.191873 -0.948821 0.145056 5 6 0 -0.256476 0.456854 0.060877 6 6 0 -1.492791 1.094702 -0.082438 7 6 0 1.150947 -1.624392 0.319012 8 6 0 2.275429 -0.919303 -0.461609 9 6 0 2.284754 0.569599 -0.191984 10 6 0 1.004050 1.247293 0.073285 11 8 0 1.952138 0.980659 1.145198 12 1 0 -3.628658 0.855329 -0.245257 13 1 0 -3.527087 -1.628538 -0.093812 14 1 0 -1.338394 -2.766069 0.140673 15 1 0 -1.527092 2.178825 -0.154843 16 1 0 1.086946 -2.674713 0.018407 17 1 0 1.415987 -1.613586 1.382682 18 1 0 2.142934 -1.063761 -1.541631 19 1 0 3.244298 -1.356004 -0.195782 20 1 0 3.088680 1.143843 -0.655731 21 1 0 0.903564 2.305985 -0.166766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396083 0.000000 3 C 2.418808 1.397119 0.000000 4 C 2.815337 2.432715 1.397523 0.000000 5 C 2.426796 2.795948 2.415586 1.409675 0.000000 6 C 1.395655 2.412439 2.783042 2.433131 1.398522 7 C 4.328304 3.828777 2.543079 1.513216 2.525680 8 C 5.119400 4.909165 3.774372 2.540963 2.928710 9 C 4.962850 5.159478 4.310153 2.924530 2.556267 10 C 3.790325 4.283360 3.776544 2.501659 1.487909 11 O 4.840322 5.135527 4.395113 3.052861 2.515571 12 H 1.085792 2.158714 3.405218 3.901127 3.409415 13 H 2.156944 1.086040 2.154457 3.412144 3.881969 14 H 3.402622 2.154864 1.087280 2.148701 3.400609 15 H 2.156849 3.399871 3.870075 3.413930 2.150856 16 H 4.829061 4.047139 2.661005 2.151772 3.407829 17 H 4.784144 4.316348 3.083930 2.135145 2.971703 18 H 5.212732 4.986178 3.929622 2.882612 3.261514 19 H 6.159057 5.869564 4.644866 3.476959 3.950664 20 H 5.839060 6.137585 5.338867 3.972723 3.489348 21 H 4.075796 4.857299 4.601901 3.448330 2.194721 6 7 8 9 10 6 C 0.000000 7 C 3.813657 0.000000 8 C 4.289460 1.539798 0.000000 9 C 3.815440 2.521950 1.513147 0.000000 10 C 2.506342 2.885920 2.568394 1.473037 0.000000 11 O 3.658911 2.847943 2.509224 1.437936 1.455666 12 H 2.155397 5.414059 6.168822 5.920551 4.660160 13 H 3.399194 4.696216 5.857259 6.214414 5.369314 14 H 3.870292 2.744458 4.102804 4.936045 4.647435 15 H 1.087080 4.675563 4.914434 4.137772 2.706746 16 H 4.568775 1.094365 2.173562 3.464761 3.923266 17 H 4.235845 1.096246 2.149902 2.828538 3.173144 18 H 4.472886 2.181820 1.097666 2.123564 3.040720 19 H 5.334681 2.172363 1.095482 2.151438 3.445034 20 H 4.617462 3.516825 2.226125 1.091382 2.210847 21 H 2.686417 3.968002 3.517304 2.218865 1.090207 11 12 13 14 15 11 O 0.000000 12 H 5.752769 0.000000 13 H 6.193945 2.490551 0.000000 14 H 5.086712 4.302182 2.477769 0.000000 15 H 3.902659 2.485236 4.301129 4.957308 0.000000 16 H 3.921730 5.896409 4.732481 2.430137 5.515436 17 H 2.659692 5.847578 5.158899 3.233792 5.040642 18 H 3.381584 6.218904 5.879141 4.224647 5.089856 19 H 2.987960 7.220108 6.777634 4.806511 5.938253 20 H 2.135815 6.736049 7.195152 5.959920 4.756829 21 H 2.139450 4.759370 5.925914 5.553974 2.434009 16 17 18 19 20 16 H 0.000000 17 H 1.759405 0.000000 18 H 2.478708 3.063065 0.000000 19 H 2.537526 2.429119 1.763439 0.000000 20 H 4.363802 3.815291 2.559838 2.546568 0.000000 21 H 4.987512 4.245751 3.844669 4.346268 2.522775 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.678414 -0.823312 -0.129205 2 6 0 2.783507 0.561332 0.014891 3 6 0 1.629842 1.340997 0.129440 4 6 0 0.360537 0.756536 0.110902 5 6 0 0.260325 -0.642268 -0.032229 6 6 0 1.416660 -1.419279 -0.154730 7 6 0 -0.898282 1.582689 0.261464 8 6 0 -2.063323 1.049976 -0.592862 9 6 0 -2.262466 -0.436139 -0.389353 10 6 0 -1.084948 -1.273906 -0.103984 11 8 0 -2.040869 -0.936065 0.940545 12 1 0 3.570924 -1.434529 -0.222926 13 1 0 3.760365 1.035565 0.033177 14 1 0 1.715109 2.420140 0.231213 15 1 0 1.324304 -2.495930 -0.273198 16 1 0 -0.695960 2.628365 0.009945 17 1 0 -1.209522 1.562843 1.312412 18 1 0 -1.866849 1.219095 -1.659477 19 1 0 -2.983858 1.590295 -0.346382 20 1 0 -3.107950 -0.890235 -0.909033 21 1 0 -1.101199 -2.326855 -0.386094 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3937737 0.9619208 0.7418861 Standard basis: 6-31G(d,p) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 378 primitive gaussians, 215 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 584.2039517947 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 584.1878125776 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.91D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000094 0.000331 0.000078 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=275777744. 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. Inv3: Mode=1 IEnd= 7863483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 779. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1608 1024. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 779. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1602 10. Error on total polarization charges = 0.00687 SCF Done: E(RB3LYP) = -462.316785144 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0096 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027242 -0.000125373 0.000043884 2 6 -0.000053829 0.000242208 -0.000026502 3 6 0.000284748 -0.000132660 -0.000025388 4 6 -0.000159176 -0.000160702 0.000006536 5 6 0.000241148 0.000080942 0.000024462 6 6 0.000131915 -0.000130482 -0.000061343 7 6 -0.000130547 -0.000246540 0.000070268 8 6 0.000013799 0.000164455 0.000002156 9 6 0.000621810 -0.000118975 -0.000213319 10 6 -0.000748221 0.000542183 0.000045403 11 8 -0.000019280 -0.000010714 0.000182818 12 1 -0.000007101 0.000009635 -0.000009904 13 1 -0.000041862 -0.000005393 -0.000023047 14 1 -0.000022604 0.000053287 0.000031520 15 1 -0.000066040 0.000028241 0.000012754 16 1 0.000057828 -0.000005167 0.000002616 17 1 -0.000022466 0.000095345 -0.000013341 18 1 -0.000122971 -0.000002578 0.000002946 19 1 0.000001729 -0.000004583 -0.000027041 20 1 -0.000084947 -0.000110660 0.000017414 21 1 0.000153308 -0.000162471 -0.000042894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748221 RMS 0.000173366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339912 RMS 0.000068705 Search for a local minimum. Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.69D-05 DEPred=-2.36D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.65D-02 DXNew= 8.4853D-01 1.9957D-01 Trust test= 1.14D+00 RLast= 6.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00461 0.01148 0.01215 0.01530 0.01842 Eigenvalues --- 0.02083 0.02103 0.02122 0.02166 0.02171 Eigenvalues --- 0.02194 0.02317 0.03047 0.03724 0.04047 Eigenvalues --- 0.05212 0.05870 0.08249 0.08331 0.09318 Eigenvalues --- 0.11495 0.13582 0.14609 0.15672 0.15992 Eigenvalues --- 0.16000 0.16000 0.16071 0.17060 0.20583 Eigenvalues --- 0.22006 0.22643 0.22763 0.24199 0.28076 Eigenvalues --- 0.28378 0.29132 0.30188 0.31128 0.32107 Eigenvalues --- 0.33971 0.34012 0.34071 0.34159 0.35073 Eigenvalues --- 0.35155 0.35177 0.35194 0.35351 0.35955 Eigenvalues --- 0.36714 0.39471 0.41563 0.44307 0.45870 Eigenvalues --- 0.46309 0.46975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.34223492D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15667 -0.16113 0.00446 Iteration 1 RMS(Cart)= 0.00268107 RMS(Int)= 0.00000482 Iteration 2 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63821 -0.00016 -0.00008 -0.00032 -0.00040 2.63782 R2 2.63741 -0.00001 0.00001 -0.00001 0.00000 2.63741 R3 2.05185 0.00001 0.00001 0.00003 0.00004 2.05189 R4 2.64017 0.00014 -0.00006 0.00037 0.00031 2.64049 R5 2.05232 0.00004 -0.00001 0.00012 0.00011 2.05243 R6 2.64094 -0.00013 0.00001 -0.00033 -0.00032 2.64062 R7 2.05466 -0.00005 0.00005 -0.00018 -0.00013 2.05453 R8 2.66390 0.00017 0.00032 0.00033 0.00064 2.66454 R9 2.85956 -0.00007 -0.00021 -0.00031 -0.00052 2.85905 R10 2.64282 -0.00007 -0.00004 -0.00019 -0.00022 2.64260 R11 2.81174 -0.00008 0.00027 -0.00031 -0.00004 2.81170 R12 2.05428 0.00003 -0.00002 0.00009 0.00008 2.05436 R13 2.90980 0.00008 -0.00005 0.00021 0.00017 2.90996 R14 2.06805 0.00000 0.00003 -0.00002 0.00001 2.06806 R15 2.07161 -0.00002 -0.00004 -0.00006 -0.00010 2.07150 R16 2.85943 -0.00002 0.00022 -0.00013 0.00009 2.85953 R17 2.07429 0.00002 -0.00006 0.00008 0.00002 2.07431 R18 2.07016 0.00000 -0.00010 0.00002 -0.00009 2.07007 R19 2.78364 0.00034 0.00056 0.00092 0.00148 2.78512 R20 2.71731 0.00017 0.00042 0.00026 0.00068 2.71798 R21 2.06241 -0.00013 -0.00016 -0.00027 -0.00044 2.06198 R22 2.75081 0.00013 0.00047 0.00027 0.00074 2.75155 R23 2.06019 -0.00016 -0.00002 -0.00047 -0.00050 2.05970 A1 2.08686 0.00001 0.00002 -0.00001 0.00001 2.08687 A2 2.10058 0.00000 -0.00009 0.00009 0.00000 2.10058 A3 2.09575 -0.00001 0.00007 -0.00008 -0.00001 2.09574 A4 2.09414 0.00002 0.00014 0.00002 0.00016 2.09430 A5 2.09732 -0.00004 -0.00001 -0.00019 -0.00020 2.09712 A6 2.09171 0.00001 -0.00012 0.00016 0.00004 2.09174 A7 2.11240 -0.00005 -0.00006 -0.00018 -0.00024 2.11216 A8 2.09070 0.00000 -0.00009 0.00004 -0.00005 2.09064 A9 2.08008 0.00004 0.00015 0.00015 0.00030 2.08038 A10 2.07248 0.00005 -0.00007 0.00029 0.00022 2.07270 A11 2.12459 -0.00004 0.00019 0.00006 0.00025 2.12484 A12 2.08600 -0.00001 -0.00012 -0.00033 -0.00046 2.08555 A13 2.09604 -0.00009 0.00006 -0.00038 -0.00032 2.09572 A14 2.08336 0.00016 -0.00024 0.00073 0.00049 2.08385 A15 2.10306 -0.00006 0.00016 -0.00037 -0.00021 2.10285 A16 2.10441 0.00006 -0.00008 0.00026 0.00017 2.10459 A17 2.09638 -0.00009 0.00010 -0.00053 -0.00042 2.09596 A18 2.08239 0.00003 -0.00002 0.00027 0.00025 2.08264 A19 1.96637 -0.00009 -0.00029 -0.00138 -0.00167 1.96469 A20 1.92304 0.00006 0.00014 0.00086 0.00101 1.92405 A21 1.89831 0.00001 0.00026 -0.00026 0.00000 1.89831 A22 1.92084 0.00000 0.00023 0.00011 0.00035 1.92118 A23 1.88686 0.00001 -0.00052 0.00013 -0.00039 1.88647 A24 1.86515 0.00002 0.00018 0.00062 0.00080 1.86595 A25 1.94415 0.00015 -0.00053 0.00030 -0.00024 1.94391 A26 1.92880 -0.00008 -0.00013 -0.00077 -0.00090 1.92790 A27 1.91805 -0.00004 0.00013 0.00021 0.00035 1.91840 A28 1.88133 -0.00001 0.00001 -0.00016 -0.00015 1.88117 A29 1.92150 -0.00005 0.00023 0.00014 0.00038 1.92188 A30 1.86821 0.00004 0.00032 0.00026 0.00058 1.86879 A31 2.07080 -0.00004 -0.00015 -0.00071 -0.00086 2.06994 A32 2.03260 0.00003 0.00001 0.00028 0.00029 2.03289 A33 2.03371 -0.00002 0.00032 0.00000 0.00032 2.03403 A34 2.06563 0.00005 -0.00010 0.00010 0.00000 2.06563 A35 1.99887 0.00003 -0.00030 0.00062 0.00033 1.99920 A36 2.08364 -0.00016 -0.00011 -0.00087 -0.00099 2.08265 A37 2.04948 -0.00001 -0.00013 0.00018 0.00004 2.04952 A38 2.02190 0.00019 0.00011 0.00119 0.00130 2.02320 A39 2.07974 -0.00006 0.00058 -0.00156 -0.00098 2.07876 A40 1.98237 -0.00003 -0.00074 0.00099 0.00025 1.98262 D1 -0.00244 0.00002 -0.00008 0.00089 0.00080 -0.00164 D2 -3.13859 0.00001 -0.00027 0.00101 0.00074 -3.13784 D3 3.13708 0.00000 0.00009 0.00012 0.00021 3.13729 D4 0.00094 0.00000 -0.00009 0.00024 0.00015 0.00109 D5 -0.00428 -0.00001 0.00025 -0.00093 -0.00068 -0.00496 D6 3.13446 0.00000 -0.00006 0.00000 -0.00007 3.13440 D7 3.13938 0.00000 0.00008 -0.00017 -0.00009 3.13929 D8 -0.00507 0.00001 -0.00023 0.00076 0.00053 -0.00454 D9 0.00709 -0.00001 -0.00004 -0.00018 -0.00022 0.00687 D10 -3.13060 -0.00002 -0.00018 -0.00047 -0.00066 -3.13125 D11 -3.13994 0.00000 0.00014 -0.00030 -0.00016 -3.14009 D12 0.00556 -0.00002 0.00000 -0.00059 -0.00060 0.00497 D13 -0.00489 -0.00001 0.00000 -0.00048 -0.00049 -0.00538 D14 3.11993 0.00000 0.00005 0.00095 0.00101 3.12093 D15 3.13282 0.00000 0.00014 -0.00019 -0.00005 3.13276 D16 -0.02555 0.00001 0.00020 0.00124 0.00144 -0.02411 D17 -0.00185 0.00001 0.00017 0.00044 0.00061 -0.00124 D18 -3.10262 0.00004 0.00077 0.00094 0.00170 -3.10091 D19 -3.12705 0.00000 0.00011 -0.00097 -0.00086 -3.12790 D20 0.05537 0.00003 0.00071 -0.00047 0.00024 0.05561 D21 2.51682 0.00000 -0.00182 -0.00271 -0.00453 2.51229 D22 0.36434 0.00002 -0.00202 -0.00251 -0.00453 0.35981 D23 -1.67472 -0.00004 -0.00248 -0.00359 -0.00607 -1.68079 D24 -0.64167 0.00001 -0.00176 -0.00126 -0.00302 -0.64469 D25 -2.79415 0.00003 -0.00197 -0.00105 -0.00302 -2.79718 D26 1.44997 -0.00003 -0.00242 -0.00214 -0.00456 1.44541 D27 0.00644 0.00000 -0.00030 0.00027 -0.00003 0.00641 D28 -3.13232 -0.00001 0.00001 -0.00065 -0.00064 -3.13296 D29 3.10675 -0.00002 -0.00091 -0.00021 -0.00112 3.10563 D30 -0.03202 -0.00003 -0.00060 -0.00113 -0.00173 -0.03375 D31 0.28626 -0.00001 0.00004 0.00133 0.00137 0.28763 D32 -0.89749 0.00008 0.00018 0.00171 0.00189 -0.89560 D33 2.96352 -0.00010 0.00149 -0.00184 -0.00035 2.96317 D34 -2.81434 0.00001 0.00064 0.00183 0.00247 -2.81187 D35 2.28509 0.00010 0.00078 0.00221 0.00299 2.28808 D36 -0.13708 -0.00007 0.00209 -0.00135 0.00075 -0.13633 D37 0.87023 0.00001 0.00186 0.00283 0.00469 0.87492 D38 -1.22063 -0.00001 0.00228 0.00335 0.00563 -1.21500 D39 3.00456 0.00001 0.00188 0.00337 0.00525 3.00981 D40 3.02394 0.00003 0.00201 0.00305 0.00506 3.02900 D41 0.93308 0.00000 0.00244 0.00357 0.00600 0.93908 D42 -1.12491 0.00003 0.00204 0.00358 0.00562 -1.11929 D43 -1.22801 0.00005 0.00206 0.00392 0.00599 -1.22203 D44 2.96431 0.00003 0.00249 0.00444 0.00693 2.97124 D45 0.90631 0.00005 0.00209 0.00446 0.00655 0.91286 D46 -0.56435 0.00000 -0.00108 -0.00221 -0.00329 -0.56764 D47 0.63320 -0.00006 -0.00114 -0.00249 -0.00362 0.62957 D48 3.07756 0.00000 -0.00120 -0.00100 -0.00220 3.07536 D49 1.55439 -0.00002 -0.00157 -0.00308 -0.00465 1.54975 D50 2.75195 -0.00009 -0.00162 -0.00336 -0.00498 2.74696 D51 -1.08687 -0.00002 -0.00169 -0.00187 -0.00356 -1.09043 D52 -2.69669 -0.00001 -0.00105 -0.00278 -0.00383 -2.70052 D53 -1.49914 -0.00007 -0.00111 -0.00306 -0.00417 -1.50331 D54 0.94523 0.00000 -0.00117 -0.00158 -0.00275 0.94248 D55 -0.00645 -0.00002 0.00020 0.00003 0.00023 -0.00622 D56 -2.66834 0.00001 -0.00116 0.00258 0.00141 -2.66693 D57 2.62565 -0.00004 0.00045 -0.00123 -0.00079 2.62487 D58 -0.03623 -0.00002 -0.00092 0.00131 0.00039 -0.03584 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.015280 0.001800 NO RMS Displacement 0.002682 0.001200 NO Predicted change in Energy=-2.684176D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.672280 0.351199 -0.137129 2 6 0 -2.614196 -1.040892 -0.052441 3 6 0 -1.379978 -1.681500 0.084428 4 6 0 -0.191577 -0.949113 0.146971 5 6 0 -0.256018 0.456905 0.062696 6 6 0 -1.492220 1.094363 -0.082152 7 6 0 1.151170 -1.624077 0.321457 8 6 0 2.273259 -0.919369 -0.463115 9 6 0 2.284981 0.569268 -0.191852 10 6 0 1.004196 1.247804 0.075221 11 8 0 1.953612 0.979871 1.146166 12 1 0 -3.627877 0.854807 -0.247586 13 1 0 -3.526296 -1.628797 -0.097699 14 1 0 -1.337892 -2.766453 0.140369 15 1 0 -1.527042 2.178544 -0.154046 16 1 0 1.087945 -2.675366 0.024059 17 1 0 1.417965 -1.608931 1.384579 18 1 0 2.134849 -1.062354 -1.542600 19 1 0 3.242820 -1.357473 -0.202358 20 1 0 3.088463 1.143179 -0.656238 21 1 0 0.904816 2.306285 -0.165030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395873 0.000000 3 C 2.418883 1.397285 0.000000 4 C 2.815210 2.432544 1.397353 0.000000 5 C 2.426814 2.796007 2.415891 1.410015 0.000000 6 C 1.395657 2.412266 2.783121 2.433098 1.398403 7 C 4.327908 3.828562 2.542870 1.512942 2.525395 8 C 5.116539 4.906184 3.771841 2.539392 2.927089 9 C 4.962357 5.158875 4.309781 2.924658 2.556188 10 C 3.790181 4.283361 3.776928 2.502292 1.487890 11 O 4.841585 5.136634 4.395793 3.053065 2.515922 12 H 1.085812 2.158542 3.405310 3.901020 3.409405 13 H 2.156683 1.086097 2.154676 3.412064 3.882087 14 H 3.402550 2.154922 1.087209 2.148675 3.400959 15 H 2.156629 3.399558 3.870199 3.414135 2.150936 16 H 4.829634 4.047617 2.661213 2.152262 3.408643 17 H 4.784121 4.318104 3.086121 2.134868 2.969389 18 H 5.204034 4.977395 3.922316 2.877452 3.255974 19 H 6.157290 5.867481 4.643005 3.476187 3.950201 20 H 5.838053 6.136371 5.338010 3.972593 3.489038 21 H 4.076611 4.857954 4.602710 3.449209 2.195359 6 7 8 9 10 6 C 0.000000 7 C 3.813179 0.000000 8 C 4.287084 1.539886 0.000000 9 C 3.815103 2.521860 1.513196 0.000000 10 C 2.506073 2.886163 2.568456 1.473821 0.000000 11 O 3.660004 2.846859 2.509795 1.438295 1.456057 12 H 2.155409 5.413684 6.165839 5.920012 4.659909 13 H 3.399016 4.696211 5.854200 6.213799 5.369366 14 H 3.870302 2.744676 4.100772 4.935851 4.647997 15 H 1.087120 4.675346 4.912726 4.137961 2.706660 16 H 4.569397 1.094372 2.173898 3.465135 3.924397 17 H 4.234180 1.096193 2.149651 2.825138 3.169631 18 H 4.465419 2.181253 1.097675 2.123500 3.038511 19 H 5.333531 2.172661 1.095435 2.151720 3.446151 20 H 4.616775 3.516631 2.226198 1.091151 2.211368 21 H 2.687267 3.968011 3.516580 2.218739 1.089945 11 12 13 14 15 11 O 0.000000 12 H 5.754234 0.000000 13 H 6.195299 2.490195 0.000000 14 H 5.087295 4.302100 2.477912 0.000000 15 H 3.904142 2.484862 4.300702 4.957364 0.000000 16 H 3.920364 5.897024 4.733006 2.430332 5.516368 17 H 2.654365 5.847606 5.161711 3.237694 5.038393 18 H 3.381271 6.209797 5.870022 4.218562 5.083399 19 H 2.990610 7.218221 6.775359 4.804749 5.937789 20 H 2.136169 6.734937 7.193806 5.959230 4.756791 21 H 2.139762 4.760138 5.926564 5.554789 2.435236 16 17 18 19 20 16 H 0.000000 17 H 1.759889 0.000000 18 H 2.480370 3.062850 0.000000 19 H 2.536058 2.431398 1.763787 0.000000 20 H 4.364190 3.811772 2.561131 2.546192 0.000000 21 H 4.988600 4.241878 3.841667 4.346352 2.522383 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.677857 -0.823761 -0.129629 2 6 0 2.783277 0.560711 0.013856 3 6 0 1.629838 1.340819 0.129693 4 6 0 0.360641 0.756484 0.112741 5 6 0 0.259838 -0.642589 -0.030691 6 6 0 1.415978 -1.419505 -0.154276 7 6 0 -0.898000 1.582401 0.263334 8 6 0 -2.060241 1.050393 -0.595394 9 6 0 -2.262376 -0.435188 -0.390572 10 6 0 -1.085358 -1.274281 -0.102997 11 8 0 -2.042751 -0.934747 0.940179 12 1 0 3.570199 -1.435140 -0.224129 13 1 0 3.760357 1.034668 0.030741 14 1 0 1.715606 2.419838 0.231603 15 1 0 1.323813 -2.496255 -0.272365 16 1 0 -0.696023 2.628965 0.015224 17 1 0 -1.211949 1.558480 1.313335 18 1 0 -1.857571 1.217353 -1.661200 19 1 0 -2.981000 1.592659 -0.354295 20 1 0 -3.107268 -0.888655 -0.911279 21 1 0 -1.102889 -2.326845 -0.385455 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3934833 0.9620871 0.7421038 Standard basis: 6-31G(d,p) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 378 primitive gaussians, 215 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 584.2184048921 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 584.2022566597 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.90D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000145 0.000176 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=275767614. 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. Inv3: Mode=1 IEnd= 7834368. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1609. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1579 938. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1609. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1612 1015. Error on total polarization charges = 0.00687 SCF Done: E(RB3LYP) = -462.316788090 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0096 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052555 -0.000063479 -0.000020864 2 6 -0.000073425 0.000053172 0.000003555 3 6 0.000101720 -0.000001552 0.000010725 4 6 -0.000147387 -0.000005486 -0.000046885 5 6 0.000175373 0.000007988 0.000010398 6 6 0.000073172 -0.000012250 0.000007380 7 6 0.000029362 -0.000085936 0.000055385 8 6 0.000012998 0.000101574 0.000052451 9 6 0.000020172 -0.000008550 0.000030898 10 6 -0.000117128 0.000006674 0.000056539 11 8 -0.000062131 0.000014448 -0.000141532 12 1 0.000006612 0.000006525 -0.000006424 13 1 -0.000003577 -0.000003955 -0.000005161 14 1 0.000002352 0.000015990 0.000014469 15 1 -0.000025446 0.000004619 -0.000005034 16 1 0.000020215 0.000032360 -0.000001645 17 1 -0.000006293 0.000009636 0.000011131 18 1 -0.000024186 -0.000009696 -0.000011268 19 1 0.000021125 -0.000018015 -0.000021183 20 1 0.000016387 -0.000028478 -0.000002592 21 1 0.000032639 -0.000015590 0.000009658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175373 RMS 0.000050550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087839 RMS 0.000023235 Search for a local minimum. Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.95D-06 DEPred=-2.68D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 8.4853D-01 7.3585D-02 Trust test= 1.10D+00 RLast= 2.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00421 0.01152 0.01218 0.01537 0.01839 Eigenvalues --- 0.02078 0.02104 0.02120 0.02166 0.02175 Eigenvalues --- 0.02193 0.02313 0.03092 0.03689 0.04052 Eigenvalues --- 0.05206 0.05877 0.08221 0.08334 0.09286 Eigenvalues --- 0.11150 0.13397 0.14465 0.15576 0.15935 Eigenvalues --- 0.16000 0.16007 0.16080 0.16950 0.20398 Eigenvalues --- 0.22020 0.22323 0.22712 0.24296 0.27987 Eigenvalues --- 0.28609 0.29192 0.30479 0.31187 0.32129 Eigenvalues --- 0.33976 0.34011 0.34068 0.34208 0.35071 Eigenvalues --- 0.35145 0.35178 0.35188 0.35280 0.36052 Eigenvalues --- 0.38652 0.40270 0.41599 0.44308 0.45895 Eigenvalues --- 0.46399 0.46831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.41087379D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15864 -0.16817 -0.00384 0.01338 Iteration 1 RMS(Cart)= 0.00049507 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63782 -0.00004 -0.00007 -0.00006 -0.00013 2.63769 R2 2.63741 0.00005 -0.00003 0.00017 0.00014 2.63755 R3 2.05189 0.00000 0.00001 -0.00001 0.00000 2.05188 R4 2.64049 0.00007 0.00007 0.00010 0.00017 2.64065 R5 2.05243 0.00000 0.00003 -0.00001 0.00002 2.05245 R6 2.64062 -0.00004 -0.00006 -0.00005 -0.00011 2.64050 R7 2.05453 -0.00002 -0.00004 -0.00001 -0.00005 2.05448 R8 2.66454 -0.00001 0.00008 -0.00004 0.00004 2.66458 R9 2.85905 0.00005 -0.00001 0.00018 0.00017 2.85921 R10 2.64260 0.00000 -0.00001 0.00000 -0.00002 2.64258 R11 2.81170 -0.00009 -0.00004 -0.00022 -0.00026 2.81145 R12 2.05436 0.00001 0.00003 0.00000 0.00002 2.05438 R13 2.90996 0.00003 -0.00001 0.00011 0.00010 2.91007 R14 2.06806 -0.00003 0.00001 -0.00010 -0.00009 2.06797 R15 2.07150 0.00000 -0.00001 0.00002 0.00001 2.07151 R16 2.85953 -0.00004 -0.00006 -0.00012 -0.00018 2.85935 R17 2.07431 0.00002 0.00001 0.00005 0.00006 2.07437 R18 2.07007 0.00002 0.00002 0.00004 0.00005 2.07012 R19 2.78512 0.00003 0.00040 -0.00014 0.00026 2.78538 R20 2.71798 -0.00006 0.00002 -0.00016 -0.00014 2.71784 R21 2.06198 0.00000 -0.00007 0.00002 -0.00005 2.06193 R22 2.75155 -0.00009 -0.00010 -0.00013 -0.00023 2.75132 R23 2.05970 -0.00002 -0.00011 0.00001 -0.00009 2.05960 A1 2.08687 0.00000 0.00000 -0.00001 0.00000 2.08687 A2 2.10058 0.00001 0.00003 0.00005 0.00008 2.10066 A3 2.09574 -0.00001 -0.00003 -0.00005 -0.00008 2.09566 A4 2.09430 -0.00003 0.00002 -0.00013 -0.00011 2.09419 A5 2.09712 0.00001 -0.00005 0.00009 0.00004 2.09716 A6 2.09174 0.00002 0.00004 0.00004 0.00007 2.09182 A7 2.11216 0.00001 -0.00007 0.00012 0.00005 2.11221 A8 2.09064 0.00000 0.00002 -0.00005 -0.00004 2.09061 A9 2.08038 -0.00001 0.00005 -0.00007 -0.00002 2.08036 A10 2.07270 0.00003 0.00010 0.00004 0.00014 2.07284 A11 2.12484 0.00002 -0.00007 0.00019 0.00011 2.12495 A12 2.08555 -0.00004 -0.00002 -0.00023 -0.00025 2.08529 A13 2.09572 -0.00004 -0.00011 -0.00012 -0.00023 2.09549 A14 2.08385 0.00007 0.00018 0.00015 0.00033 2.08418 A15 2.10285 -0.00003 -0.00007 -0.00004 -0.00011 2.10274 A16 2.10459 0.00003 0.00006 0.00010 0.00016 2.10475 A17 2.09596 -0.00004 -0.00015 -0.00011 -0.00026 2.09570 A18 2.08264 0.00001 0.00009 0.00001 0.00010 2.08273 A19 1.96469 -0.00003 -0.00023 -0.00020 -0.00042 1.96427 A20 1.92405 0.00002 0.00019 -0.00004 0.00015 1.92420 A21 1.89831 0.00000 -0.00008 0.00020 0.00012 1.89843 A22 1.92118 -0.00001 -0.00005 -0.00014 -0.00019 1.92100 A23 1.88647 0.00001 0.00007 0.00010 0.00017 1.88664 A24 1.86595 0.00000 0.00011 0.00011 0.00022 1.86617 A25 1.94391 0.00003 0.00016 -0.00006 0.00010 1.94401 A26 1.92790 -0.00002 -0.00023 -0.00016 -0.00039 1.92751 A27 1.91840 -0.00001 -0.00001 0.00021 0.00020 1.91860 A28 1.88117 -0.00001 -0.00002 -0.00014 -0.00015 1.88102 A29 1.92188 0.00000 0.00005 0.00023 0.00029 1.92217 A30 1.86879 0.00000 0.00003 -0.00009 -0.00006 1.86873 A31 2.06994 0.00000 -0.00010 -0.00007 -0.00017 2.06977 A32 2.03289 0.00002 0.00008 -0.00005 0.00003 2.03293 A33 2.03403 -0.00002 -0.00010 0.00000 -0.00011 2.03392 A34 2.06563 0.00003 0.00009 0.00020 0.00029 2.06592 A35 1.99920 0.00001 0.00023 -0.00013 0.00010 1.99930 A36 2.08265 -0.00003 -0.00022 -0.00002 -0.00023 2.08242 A37 2.04952 0.00002 0.00000 0.00000 -0.00001 2.04952 A38 2.02320 0.00003 0.00027 0.00010 0.00036 2.02357 A39 2.07876 -0.00001 -0.00012 0.00000 -0.00013 2.07863 A40 1.98262 -0.00002 -0.00001 -0.00016 -0.00017 1.98244 D1 -0.00164 0.00000 0.00011 -0.00028 -0.00018 -0.00182 D2 -3.13784 0.00000 0.00009 -0.00016 -0.00007 -3.13792 D3 3.13729 0.00000 0.00003 0.00003 0.00006 3.13735 D4 0.00109 0.00000 0.00001 0.00015 0.00016 0.00125 D5 -0.00496 0.00001 -0.00004 0.00039 0.00035 -0.00461 D6 3.13440 0.00000 0.00005 0.00024 0.00029 3.13469 D7 3.13929 0.00000 0.00004 0.00008 0.00012 3.13941 D8 -0.00454 0.00000 0.00013 -0.00007 0.00006 -0.00448 D9 0.00687 0.00000 -0.00007 -0.00007 -0.00014 0.00673 D10 -3.13125 -0.00001 -0.00018 -0.00001 -0.00019 -3.13144 D11 -3.14009 0.00000 -0.00005 -0.00019 -0.00024 -3.14033 D12 0.00497 -0.00001 -0.00016 -0.00013 -0.00029 0.00468 D13 -0.00538 0.00000 -0.00003 0.00030 0.00027 -0.00511 D14 3.12093 -0.00001 0.00002 0.00007 0.00009 3.12102 D15 3.13276 0.00000 0.00008 0.00024 0.00032 3.13308 D16 -0.02411 0.00000 0.00013 0.00001 0.00014 -0.02397 D17 -0.00124 0.00000 0.00010 -0.00019 -0.00009 -0.00133 D18 -3.10091 0.00001 0.00013 -0.00011 0.00002 -3.10089 D19 -3.12790 0.00001 0.00005 0.00003 0.00008 -3.12782 D20 0.05561 0.00002 0.00008 0.00011 0.00020 0.05580 D21 2.51229 0.00001 -0.00023 -0.00016 -0.00039 2.51190 D22 0.35981 0.00002 -0.00015 0.00019 0.00004 0.35985 D23 -1.68079 0.00000 -0.00034 -0.00003 -0.00037 -1.68116 D24 -0.64469 0.00000 -0.00018 -0.00040 -0.00057 -0.64527 D25 -2.79718 0.00002 -0.00010 -0.00004 -0.00014 -2.79732 D26 1.44541 0.00000 -0.00029 -0.00026 -0.00055 1.44486 D27 0.00641 -0.00001 -0.00007 -0.00015 -0.00022 0.00620 D28 -3.13296 0.00000 -0.00015 0.00000 -0.00016 -3.13312 D29 3.10563 -0.00001 -0.00009 -0.00023 -0.00032 3.10531 D30 -0.03375 -0.00001 -0.00018 -0.00008 -0.00026 -0.03401 D31 0.28763 0.00000 0.00002 0.00015 0.00017 0.28781 D32 -0.89560 0.00001 0.00016 0.00017 0.00033 -0.89527 D33 2.96317 -0.00001 -0.00017 0.00032 0.00015 2.96332 D34 -2.81187 0.00000 0.00005 0.00024 0.00029 -2.81158 D35 2.28808 0.00002 0.00019 0.00026 0.00045 2.28853 D36 -0.13633 0.00000 -0.00014 0.00041 0.00027 -0.13606 D37 0.87492 0.00000 0.00029 0.00052 0.00081 0.87574 D38 -1.21500 0.00000 0.00036 0.00085 0.00120 -1.21380 D39 3.00981 0.00001 0.00046 0.00092 0.00139 3.01120 D40 3.02900 0.00000 0.00034 0.00023 0.00057 3.02957 D41 0.93908 0.00000 0.00041 0.00055 0.00095 0.94004 D42 -1.11929 0.00001 0.00052 0.00063 0.00114 -1.11815 D43 -1.22203 0.00000 0.00048 0.00033 0.00082 -1.22121 D44 2.97124 0.00000 0.00055 0.00066 0.00121 2.97244 D45 0.91286 0.00002 0.00066 0.00073 0.00139 0.91426 D46 -0.56764 0.00001 -0.00021 -0.00031 -0.00052 -0.56817 D47 0.62957 -0.00002 -0.00037 -0.00035 -0.00071 0.62886 D48 3.07536 -0.00001 0.00001 -0.00064 -0.00063 3.07473 D49 1.54975 0.00000 -0.00040 -0.00064 -0.00105 1.54870 D50 2.74696 -0.00002 -0.00056 -0.00068 -0.00124 2.74573 D51 -1.09043 -0.00001 -0.00018 -0.00098 -0.00115 -1.09158 D52 -2.70052 0.00000 -0.00035 -0.00070 -0.00105 -2.70158 D53 -1.50331 -0.00003 -0.00051 -0.00073 -0.00124 -1.50455 D54 0.94248 -0.00002 -0.00013 -0.00103 -0.00116 0.94132 D55 -0.00622 -0.00001 0.00002 -0.00003 -0.00001 -0.00623 D56 -2.66693 -0.00001 0.00011 -0.00023 -0.00012 -2.66705 D57 2.62487 -0.00001 -0.00027 0.00025 -0.00002 2.62485 D58 -0.03584 -0.00001 -0.00017 0.00005 -0.00013 -0.03597 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003025 0.001800 NO RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-2.093255D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.672162 0.351074 -0.137545 2 6 0 -2.614212 -1.040947 -0.052734 3 6 0 -1.379930 -1.681541 0.084526 4 6 0 -0.191570 -0.949209 0.147157 5 6 0 -0.255789 0.456844 0.062926 6 6 0 -1.492015 1.094200 -0.082093 7 6 0 1.151288 -1.624073 0.321950 8 6 0 2.272937 -0.919242 -0.463246 9 6 0 2.285012 0.569270 -0.191834 10 6 0 1.004168 1.247895 0.075499 11 8 0 1.953708 0.979828 1.146134 12 1 0 -3.627653 0.854827 -0.248249 13 1 0 -3.526322 -1.628833 -0.098285 14 1 0 -1.337878 -2.766453 0.140747 15 1 0 -1.527035 2.178397 -0.153834 16 1 0 1.088368 -2.675371 0.024703 17 1 0 1.418210 -1.608473 1.385039 18 1 0 2.133248 -1.061929 -1.542639 19 1 0 3.242714 -1.357695 -0.203766 20 1 0 3.088631 1.142937 -0.656224 21 1 0 0.904982 2.306393 -0.164531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395805 0.000000 3 C 2.418823 1.397374 0.000000 4 C 2.815161 2.432605 1.397295 0.000000 5 C 2.426981 2.796232 2.415958 1.410037 0.000000 6 C 1.395729 2.412268 2.782995 2.432947 1.398394 7 C 4.327945 3.828762 2.542978 1.513030 2.525307 8 C 5.116033 4.905870 3.771551 2.539151 2.926590 9 C 4.962271 5.158928 4.309794 2.924748 2.556015 10 C 3.790129 4.283446 3.776983 2.502436 1.487754 11 O 4.841677 5.136799 4.395798 3.053090 2.515696 12 H 1.085811 2.158529 3.405314 3.900969 3.409499 13 H 2.156655 1.086107 2.154808 3.412141 3.882322 14 H 3.402461 2.154957 1.087182 2.148590 3.400973 15 H 2.156546 3.399463 3.870087 3.414086 2.150998 16 H 4.829833 4.048017 2.661536 2.152410 3.408664 17 H 4.784269 4.318531 3.086464 2.135035 2.969140 18 H 5.202195 4.975805 3.920970 2.876264 3.254537 19 H 6.157113 5.867429 4.642933 3.476250 3.950089 20 H 5.838048 6.136445 5.338016 3.972683 3.488989 21 H 4.076758 4.858179 4.602876 3.449423 2.195440 6 7 8 9 10 6 C 0.000000 7 C 3.813044 0.000000 8 C 4.286501 1.539941 0.000000 9 C 3.814908 2.521915 1.513102 0.000000 10 C 2.505870 2.886275 2.568366 1.473961 0.000000 11 O 3.659867 2.846658 2.509677 1.438221 1.455934 12 H 2.155425 5.413718 6.165266 5.919825 4.659729 13 H 3.399055 4.696451 5.853898 6.213856 5.369460 14 H 3.870150 2.744779 4.100608 4.935888 4.648056 15 H 1.087132 4.675314 4.912320 4.137926 2.706550 16 H 4.569403 1.094322 2.173772 3.465045 3.924498 17 H 4.233949 1.096198 2.149827 2.824967 3.169411 18 H 4.463700 2.181042 1.097708 2.123327 3.037841 19 H 5.333315 2.172878 1.095462 2.151867 3.446473 20 H 4.616743 3.516598 2.226023 1.091125 2.211656 21 H 2.687341 3.968109 3.516426 2.218744 1.089895 11 12 13 14 15 11 O 0.000000 12 H 5.754260 0.000000 13 H 6.195516 2.490246 0.000000 14 H 5.087236 4.302100 2.478025 0.000000 15 H 3.904107 2.484621 4.300608 4.957227 0.000000 16 H 3.920064 5.897258 4.733470 2.430727 5.516454 17 H 2.653891 5.847753 5.162273 3.238086 5.038153 18 H 3.380904 6.207848 5.868413 4.217571 5.081945 19 H 2.991284 7.217975 6.775285 4.804697 5.937756 20 H 2.136153 6.734828 7.193859 5.959234 4.756989 21 H 2.139496 4.760128 5.926790 5.554942 2.435406 16 17 18 19 20 16 H 0.000000 17 H 1.759994 0.000000 18 H 2.480228 3.062889 0.000000 19 H 2.535680 2.432284 1.763795 0.000000 20 H 4.363964 3.811472 2.561234 2.545902 0.000000 21 H 4.988728 4.241550 3.841017 4.346501 2.522640 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.677748 -0.823856 -0.129859 2 6 0 2.783389 0.560522 0.013699 3 6 0 1.629924 1.340708 0.129812 4 6 0 0.360722 0.756522 0.112893 5 6 0 0.259590 -0.642560 -0.030454 6 6 0 1.415719 -1.419468 -0.154093 7 6 0 -0.897997 1.582449 0.263663 8 6 0 -2.059774 1.050348 -0.595731 9 6 0 -2.262385 -0.435046 -0.390718 10 6 0 -1.085418 -1.274329 -0.102771 11 8 0 -2.042947 -0.934512 0.940018 12 1 0 3.569933 -1.435434 -0.224530 13 1 0 3.760527 1.034392 0.030336 14 1 0 1.715788 2.419670 0.231960 15 1 0 1.323661 -2.496262 -0.271983 16 1 0 -0.696227 2.629027 0.015661 17 1 0 -1.212197 1.558165 1.313586 18 1 0 -1.855791 1.216791 -1.661400 19 1 0 -2.980620 1.593121 -0.355984 20 1 0 -3.107385 -0.888208 -0.911461 21 1 0 -1.103220 -2.326905 -0.384973 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3935630 0.9621147 0.7421412 Standard basis: 6-31G(d,p) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 378 primitive gaussians, 215 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 584.2272889198 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 584.2111396666 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.90D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 0.000019 0.000037 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=275767614. 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. Inv3: Mode=1 IEnd= 7834368. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1603. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1345 1240. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1603. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1048 890. Error on total polarization charges = 0.00687 SCF Done: E(RB3LYP) = -462.316788295 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0096 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008042 -0.000011590 0.000002331 2 6 -0.000016877 0.000004668 -0.000003757 3 6 0.000030508 0.000011173 0.000003447 4 6 -0.000046275 -0.000007936 0.000007807 5 6 0.000019657 0.000007624 -0.000008206 6 6 0.000012126 0.000002476 -0.000011951 7 6 0.000023889 -0.000015926 0.000015080 8 6 -0.000004905 0.000019029 0.000011797 9 6 -0.000027051 0.000021658 0.000047824 10 6 0.000024803 -0.000035458 0.000021150 11 8 -0.000021365 0.000007844 -0.000058198 12 1 0.000004397 0.000003819 -0.000007345 13 1 0.000006999 -0.000005156 0.000001274 14 1 0.000005245 -0.000002495 0.000007867 15 1 -0.000007310 -0.000000927 -0.000009879 16 1 0.000002203 0.000001891 0.000005279 17 1 -0.000005359 0.000004534 0.000000397 18 1 -0.000000855 -0.000012902 -0.000003239 19 1 0.000001765 -0.000001007 -0.000002759 20 1 0.000009938 0.000003082 -0.000009619 21 1 -0.000003493 0.000005599 -0.000009300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058198 RMS 0.000016414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033731 RMS 0.000006792 Search for a local minimum. Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.05D-07 DEPred=-2.09D-07 R= 9.80D-01 Trust test= 9.80D-01 RLast= 4.91D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00413 0.01113 0.01226 0.01541 0.01825 Eigenvalues --- 0.02082 0.02115 0.02120 0.02166 0.02182 Eigenvalues --- 0.02191 0.02318 0.03148 0.03658 0.04047 Eigenvalues --- 0.05133 0.05883 0.08170 0.08327 0.09310 Eigenvalues --- 0.11018 0.13401 0.14592 0.15484 0.15870 Eigenvalues --- 0.16000 0.16057 0.16060 0.17198 0.20150 Eigenvalues --- 0.22033 0.22287 0.22778 0.24296 0.27956 Eigenvalues --- 0.28581 0.29153 0.30277 0.31043 0.32032 Eigenvalues --- 0.33959 0.33993 0.34121 0.34208 0.35069 Eigenvalues --- 0.35155 0.35178 0.35206 0.35416 0.36046 Eigenvalues --- 0.37923 0.39822 0.41576 0.43855 0.45895 Eigenvalues --- 0.46096 0.46736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.16261148D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15070 -0.14405 -0.01860 0.01256 -0.00061 Iteration 1 RMS(Cart)= 0.00012390 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63769 0.00000 -0.00002 0.00001 -0.00001 2.63768 R2 2.63755 0.00000 0.00002 0.00000 0.00002 2.63756 R3 2.05188 0.00000 0.00000 0.00000 0.00000 2.05188 R4 2.64065 0.00001 0.00003 0.00001 0.00004 2.64069 R5 2.05245 0.00000 0.00000 -0.00002 -0.00001 2.05243 R6 2.64050 -0.00003 -0.00002 -0.00005 -0.00007 2.64043 R7 2.05448 0.00000 -0.00001 0.00002 0.00000 2.05448 R8 2.66458 0.00000 -0.00001 0.00003 0.00002 2.66460 R9 2.85921 0.00002 0.00004 0.00004 0.00008 2.85929 R10 2.64258 0.00000 0.00000 0.00000 -0.00001 2.64258 R11 2.81145 -0.00002 -0.00006 -0.00001 -0.00007 2.81138 R12 2.05438 0.00000 0.00001 0.00000 0.00000 2.05439 R13 2.91007 0.00000 0.00002 -0.00001 0.00002 2.91008 R14 2.06797 0.00000 -0.00002 0.00001 0.00000 2.06796 R15 2.07151 -0.00001 0.00000 -0.00002 -0.00002 2.07149 R16 2.85935 0.00000 -0.00004 0.00004 -0.00001 2.85934 R17 2.07437 0.00001 0.00001 0.00002 0.00003 2.07440 R18 2.07012 0.00000 0.00001 -0.00001 0.00000 2.07012 R19 2.78538 -0.00002 0.00000 -0.00005 -0.00005 2.78533 R20 2.71784 -0.00003 -0.00005 -0.00004 -0.00009 2.71776 R21 2.06193 0.00001 0.00000 0.00003 0.00003 2.06196 R22 2.75132 -0.00003 -0.00006 -0.00006 -0.00012 2.75120 R23 2.05960 0.00001 -0.00002 0.00003 0.00001 2.05961 A1 2.08687 0.00000 0.00000 0.00001 0.00000 2.08687 A2 2.10066 0.00001 0.00002 0.00005 0.00007 2.10072 A3 2.09566 -0.00001 -0.00002 -0.00005 -0.00007 2.09559 A4 2.09419 0.00000 -0.00003 0.00000 -0.00003 2.09417 A5 2.09716 0.00001 0.00001 0.00004 0.00005 2.09721 A6 2.09182 0.00000 0.00002 -0.00004 -0.00002 2.09179 A7 2.11221 0.00000 0.00001 0.00000 0.00001 2.11222 A8 2.09061 0.00000 0.00000 0.00001 0.00001 2.09062 A9 2.08036 0.00000 -0.00001 -0.00001 -0.00003 2.08034 A10 2.07284 0.00001 0.00003 0.00000 0.00003 2.07287 A11 2.12495 0.00000 0.00001 0.00000 0.00001 2.12496 A12 2.08529 -0.00001 -0.00003 0.00000 -0.00004 2.08526 A13 2.09549 0.00000 -0.00004 0.00001 -0.00003 2.09545 A14 2.08418 0.00001 0.00007 0.00000 0.00007 2.08425 A15 2.10274 -0.00001 -0.00003 0.00000 -0.00003 2.10271 A16 2.10475 0.00000 0.00003 -0.00002 0.00001 2.10476 A17 2.09570 -0.00001 -0.00005 -0.00001 -0.00006 2.09564 A18 2.08273 0.00001 0.00002 0.00003 0.00005 2.08278 A19 1.96427 -0.00001 -0.00005 -0.00004 -0.00009 1.96418 A20 1.92420 0.00000 0.00002 -0.00001 0.00001 1.92420 A21 1.89843 0.00000 0.00000 0.00001 0.00001 1.89844 A22 1.92100 0.00000 -0.00004 0.00001 -0.00003 1.92096 A23 1.88664 0.00000 0.00006 0.00001 0.00007 1.88671 A24 1.86617 0.00000 0.00002 0.00002 0.00004 1.86621 A25 1.94401 0.00000 0.00005 0.00000 0.00006 1.94407 A26 1.92751 0.00000 -0.00005 -0.00005 -0.00011 1.92740 A27 1.91860 0.00000 0.00002 0.00000 0.00003 1.91863 A28 1.88102 0.00000 -0.00003 0.00006 0.00004 1.88106 A29 1.92217 0.00000 0.00003 0.00003 0.00006 1.92223 A30 1.86873 0.00000 -0.00003 -0.00005 -0.00007 1.86866 A31 2.06977 0.00000 -0.00002 -0.00006 -0.00008 2.06969 A32 2.03293 0.00001 0.00001 0.00007 0.00007 2.03300 A33 2.03392 0.00000 -0.00004 0.00001 -0.00003 2.03389 A34 2.06592 0.00000 0.00005 -0.00001 0.00004 2.06595 A35 1.99930 0.00000 0.00004 0.00002 0.00006 1.99936 A36 2.08242 0.00000 -0.00003 0.00003 -0.00001 2.08241 A37 2.04952 0.00001 0.00001 0.00000 0.00001 2.04953 A38 2.02357 0.00000 0.00005 -0.00004 0.00001 2.02358 A39 2.07863 0.00000 -0.00007 0.00006 -0.00001 2.07862 A40 1.98244 0.00000 0.00003 -0.00004 -0.00001 1.98243 D1 -0.00182 0.00000 -0.00001 0.00008 0.00007 -0.00175 D2 -3.13792 0.00000 0.00002 0.00006 0.00007 -3.13784 D3 3.13735 0.00000 0.00000 -0.00001 -0.00001 3.13734 D4 0.00125 0.00000 0.00003 -0.00003 0.00000 0.00125 D5 -0.00461 0.00000 0.00003 -0.00012 -0.00009 -0.00470 D6 3.13469 0.00000 0.00005 -0.00006 -0.00002 3.13467 D7 3.13941 0.00000 0.00001 -0.00003 -0.00002 3.13939 D8 -0.00448 0.00000 0.00003 0.00003 0.00006 -0.00442 D9 0.00673 0.00000 -0.00002 0.00002 0.00000 0.00674 D10 -3.13144 0.00000 -0.00002 0.00001 -0.00001 -3.13145 D11 -3.14033 0.00000 -0.00005 0.00004 0.00000 -3.14034 D12 0.00468 0.00000 -0.00005 0.00003 -0.00002 0.00466 D13 -0.00511 0.00000 0.00004 -0.00009 -0.00005 -0.00516 D14 3.12102 0.00000 0.00002 0.00013 0.00015 3.12117 D15 3.13308 0.00000 0.00004 -0.00007 -0.00004 3.13305 D16 -0.02397 0.00000 0.00002 0.00014 0.00016 -0.02381 D17 -0.00133 0.00000 -0.00002 0.00005 0.00003 -0.00130 D18 -3.10089 0.00000 -0.00004 0.00001 -0.00003 -3.10092 D19 -3.12782 0.00000 -0.00001 -0.00016 -0.00017 -3.12798 D20 0.05580 0.00000 -0.00002 -0.00020 -0.00022 0.05558 D21 2.51190 0.00000 0.00004 -0.00009 -0.00005 2.51184 D22 0.35985 0.00000 0.00012 -0.00007 0.00005 0.35990 D23 -1.68116 0.00000 0.00008 -0.00009 -0.00001 -1.68117 D24 -0.64527 0.00000 0.00002 0.00012 0.00015 -0.64512 D25 -2.79732 0.00000 0.00010 0.00015 0.00025 -2.79707 D26 1.44486 0.00000 0.00007 0.00012 0.00019 1.44505 D27 0.00620 0.00000 -0.00001 0.00005 0.00004 0.00624 D28 -3.13312 0.00000 -0.00003 0.00000 -0.00003 -3.13315 D29 3.10531 0.00000 0.00001 0.00009 0.00010 3.10541 D30 -0.03401 0.00000 -0.00001 0.00004 0.00003 -0.03398 D31 0.28781 0.00000 0.00004 0.00009 0.00012 0.28793 D32 -0.89527 0.00000 0.00005 0.00007 0.00012 -0.89514 D33 2.96332 0.00000 -0.00009 0.00020 0.00011 2.96343 D34 -2.81158 0.00000 0.00002 0.00005 0.00007 -2.81151 D35 2.28853 0.00000 0.00003 0.00003 0.00007 2.28860 D36 -0.13606 0.00000 -0.00011 0.00016 0.00005 -0.13601 D37 0.87574 0.00000 0.00002 0.00010 0.00012 0.87586 D38 -1.21380 0.00000 0.00005 0.00005 0.00010 -1.21369 D39 3.01120 0.00000 0.00011 0.00014 0.00024 3.01145 D40 3.02957 0.00000 -0.00003 0.00006 0.00004 3.02961 D41 0.94004 0.00000 0.00001 0.00002 0.00002 0.94006 D42 -1.11815 0.00000 0.00006 0.00010 0.00016 -1.11799 D43 -1.22121 0.00000 0.00001 0.00010 0.00011 -1.22110 D44 2.97244 0.00000 0.00005 0.00005 0.00010 2.97254 D45 0.91426 0.00000 0.00010 0.00014 0.00024 0.91449 D46 -0.56817 0.00000 -0.00002 -0.00021 -0.00024 -0.56840 D47 0.62886 0.00000 -0.00005 -0.00021 -0.00026 0.62860 D48 3.07473 0.00000 -0.00002 -0.00007 -0.00010 3.07463 D49 1.54870 0.00000 -0.00007 -0.00024 -0.00031 1.54839 D50 2.74573 0.00000 -0.00010 -0.00024 -0.00033 2.74539 D51 -1.09158 0.00000 -0.00007 -0.00009 -0.00017 -1.09175 D52 -2.70158 0.00000 -0.00011 -0.00024 -0.00035 -2.70192 D53 -1.50455 -0.00001 -0.00013 -0.00024 -0.00037 -1.50492 D54 0.94132 0.00000 -0.00011 -0.00010 -0.00020 0.94112 D55 -0.00623 0.00000 -0.00002 0.00012 0.00010 -0.00613 D56 -2.66705 0.00000 0.00008 0.00003 0.00011 -2.66694 D57 2.62485 0.00000 -0.00004 -0.00002 -0.00006 2.62479 D58 -0.03597 0.00000 0.00006 -0.00011 -0.00005 -0.03602 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000643 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-1.683815D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3958 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3974 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0861 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3973 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0872 -DE/DX = 0.0 ! ! R8 R(4,5) 1.41 -DE/DX = 0.0 ! ! R9 R(4,7) 1.513 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3984 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4878 -DE/DX = 0.0 ! ! R12 R(6,15) 1.0871 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5399 -DE/DX = 0.0 ! ! R14 R(7,16) 1.0943 -DE/DX = 0.0 ! ! R15 R(7,17) 1.0962 -DE/DX = 0.0 ! ! R16 R(8,9) 1.5131 -DE/DX = 0.0 ! ! R17 R(8,18) 1.0977 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0955 -DE/DX = 0.0 ! ! R19 R(9,10) 1.474 -DE/DX = 0.0 ! ! R20 R(9,11) 1.4382 -DE/DX = 0.0 ! ! R21 R(9,20) 1.0911 -DE/DX = 0.0 ! ! R22 R(10,11) 1.4559 -DE/DX = 0.0 ! ! R23 R(10,21) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.5687 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.3588 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.0724 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9884 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.1586 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.8522 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.0208 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.7829 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.196 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.7647 -DE/DX = 0.0 ! ! A11 A(3,4,7) 121.7509 -DE/DX = 0.0 ! ! A12 A(5,4,7) 119.4785 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0627 -DE/DX = 0.0 ! ! A14 A(4,5,10) 119.4149 -DE/DX = 0.0 ! ! A15 A(6,5,10) 120.4782 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5931 -DE/DX = 0.0 ! ! A17 A(1,6,15) 120.0749 -DE/DX = 0.0 ! ! A18 A(5,6,15) 119.3319 -DE/DX = 0.0 ! ! A19 A(4,7,8) 112.5442 -DE/DX = 0.0 ! ! A20 A(4,7,16) 110.2483 -DE/DX = 0.0 ! ! A21 A(4,7,17) 108.7718 -DE/DX = 0.0 ! ! A22 A(8,7,16) 110.0649 -DE/DX = 0.0 ! ! A23 A(8,7,17) 108.0964 -DE/DX = 0.0 ! ! A24 A(16,7,17) 106.9234 -DE/DX = 0.0 ! ! A25 A(7,8,9) 111.3838 -DE/DX = 0.0 ! ! A26 A(7,8,18) 110.4381 -DE/DX = 0.0 ! ! A27 A(7,8,19) 109.9278 -DE/DX = 0.0 ! ! A28 A(9,8,18) 107.7745 -DE/DX = 0.0 ! ! A29 A(9,8,19) 110.1322 -DE/DX = 0.0 ! ! A30 A(18,8,19) 107.0703 -DE/DX = 0.0 ! ! A31 A(8,9,10) 118.5892 -DE/DX = 0.0 ! ! A32 A(8,9,11) 116.4781 -DE/DX = 0.0 ! ! A33 A(8,9,20) 116.5351 -DE/DX = 0.0 ! ! A34 A(10,9,20) 118.3683 -DE/DX = 0.0 ! ! A35 A(11,9,20) 114.5517 -DE/DX = 0.0 ! ! A36 A(5,10,9) 119.3137 -DE/DX = 0.0 ! ! A37 A(5,10,11) 117.4286 -DE/DX = 0.0 ! ! A38 A(5,10,21) 115.9419 -DE/DX = 0.0 ! ! A39 A(9,10,21) 119.0966 -DE/DX = 0.0 ! ! A40 A(11,10,21) 113.5856 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1041 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -179.7893 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 179.7569 -DE/DX = 0.0 ! ! D4 D(12,1,2,13) 0.0716 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.264 -DE/DX = 0.0 ! ! D6 D(2,1,6,15) 179.6045 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 179.8747 -DE/DX = 0.0 ! ! D8 D(12,1,6,15) -0.2568 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.3859 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -179.4183 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) -179.9279 -DE/DX = 0.0 ! ! D12 D(13,2,3,14) 0.2679 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.2929 -DE/DX = 0.0 ! ! D14 D(2,3,4,7) 178.8213 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 179.5125 -DE/DX = 0.0 ! ! D16 D(14,3,4,7) -1.3734 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0761 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -177.668 -DE/DX = 0.0 ! ! D19 D(7,4,5,6) -179.2108 -DE/DX = 0.0 ! ! D20 D(7,4,5,10) 3.1973 -DE/DX = 0.0 ! ! D21 D(3,4,7,8) 143.921 -DE/DX = 0.0 ! ! D22 D(3,4,7,16) 20.6177 -DE/DX = 0.0 ! ! D23 D(3,4,7,17) -96.3234 -DE/DX = 0.0 ! ! D24 D(5,4,7,8) -36.9711 -DE/DX = 0.0 ! ! D25 D(5,4,7,16) -160.2744 -DE/DX = 0.0 ! ! D26 D(5,4,7,17) 82.7845 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) 0.355 -DE/DX = 0.0 ! ! D28 D(4,5,6,15) -179.5144 -DE/DX = 0.0 ! ! D29 D(10,5,6,1) 177.921 -DE/DX = 0.0 ! ! D30 D(10,5,6,15) -1.9485 -DE/DX = 0.0 ! ! D31 D(4,5,10,9) 16.4902 -DE/DX = 0.0 ! ! D32 D(4,5,10,11) -51.2951 -DE/DX = 0.0 ! ! D33 D(4,5,10,21) 169.7859 -DE/DX = 0.0 ! ! D34 D(6,5,10,9) -161.0915 -DE/DX = 0.0 ! ! D35 D(6,5,10,11) 131.1233 -DE/DX = 0.0 ! ! D36 D(6,5,10,21) -7.7957 -DE/DX = 0.0 ! ! D37 D(4,7,8,9) 50.1761 -DE/DX = 0.0 ! ! D38 D(4,7,8,18) -69.5454 -DE/DX = 0.0 ! ! D39 D(4,7,8,19) 172.5292 -DE/DX = 0.0 ! ! D40 D(16,7,8,9) 173.5816 -DE/DX = 0.0 ! ! D41 D(16,7,8,18) 53.8601 -DE/DX = 0.0 ! ! D42 D(16,7,8,19) -64.0652 -DE/DX = 0.0 ! ! D43 D(17,7,8,9) -69.9702 -DE/DX = 0.0 ! ! D44 D(17,7,8,18) 170.3083 -DE/DX = 0.0 ! ! D45 D(17,7,8,19) 52.383 -DE/DX = 0.0 ! ! D46 D(7,8,9,10) -32.5536 -DE/DX = 0.0 ! ! D47 D(7,8,9,11) 36.0309 -DE/DX = 0.0 ! ! D48 D(7,8,9,20) 176.169 -DE/DX = 0.0 ! ! D49 D(18,8,9,10) 88.7342 -DE/DX = 0.0 ! ! D50 D(18,8,9,11) 157.3187 -DE/DX = 0.0 ! ! D51 D(18,8,9,20) -62.5432 -DE/DX = 0.0 ! ! D52 D(19,8,9,10) -154.7889 -DE/DX = 0.0 ! ! D53 D(19,8,9,11) -86.2044 -DE/DX = 0.0 ! ! D54 D(19,8,9,20) 53.9337 -DE/DX = 0.0 ! ! D55 D(8,9,10,5) -0.357 -DE/DX = 0.0 ! ! D56 D(8,9,10,21) -152.8106 -DE/DX = 0.0 ! ! D57 D(20,9,10,5) 150.3928 -DE/DX = 0.0 ! ! D58 D(20,9,10,21) -2.0608 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.672162 0.351074 -0.137545 2 6 0 -2.614212 -1.040947 -0.052734 3 6 0 -1.379930 -1.681541 0.084526 4 6 0 -0.191570 -0.949209 0.147157 5 6 0 -0.255789 0.456844 0.062926 6 6 0 -1.492015 1.094200 -0.082093 7 6 0 1.151288 -1.624073 0.321950 8 6 0 2.272937 -0.919242 -0.463246 9 6 0 2.285012 0.569270 -0.191834 10 6 0 1.004168 1.247895 0.075499 11 8 0 1.953708 0.979828 1.146134 12 1 0 -3.627653 0.854827 -0.248249 13 1 0 -3.526322 -1.628833 -0.098285 14 1 0 -1.337878 -2.766453 0.140747 15 1 0 -1.527035 2.178397 -0.153834 16 1 0 1.088368 -2.675371 0.024703 17 1 0 1.418210 -1.608473 1.385039 18 1 0 2.133248 -1.061929 -1.542639 19 1 0 3.242714 -1.357695 -0.203766 20 1 0 3.088631 1.142937 -0.656224 21 1 0 0.904982 2.306393 -0.164531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395805 0.000000 3 C 2.418823 1.397374 0.000000 4 C 2.815161 2.432605 1.397295 0.000000 5 C 2.426981 2.796232 2.415958 1.410037 0.000000 6 C 1.395729 2.412268 2.782995 2.432947 1.398394 7 C 4.327945 3.828762 2.542978 1.513030 2.525307 8 C 5.116033 4.905870 3.771551 2.539151 2.926590 9 C 4.962271 5.158928 4.309794 2.924748 2.556015 10 C 3.790129 4.283446 3.776983 2.502436 1.487754 11 O 4.841677 5.136799 4.395798 3.053090 2.515696 12 H 1.085811 2.158529 3.405314 3.900969 3.409499 13 H 2.156655 1.086107 2.154808 3.412141 3.882322 14 H 3.402461 2.154957 1.087182 2.148590 3.400973 15 H 2.156546 3.399463 3.870087 3.414086 2.150998 16 H 4.829833 4.048017 2.661536 2.152410 3.408664 17 H 4.784269 4.318531 3.086464 2.135035 2.969140 18 H 5.202195 4.975805 3.920970 2.876264 3.254537 19 H 6.157113 5.867429 4.642933 3.476250 3.950089 20 H 5.838048 6.136445 5.338016 3.972683 3.488989 21 H 4.076758 4.858179 4.602876 3.449423 2.195440 6 7 8 9 10 6 C 0.000000 7 C 3.813044 0.000000 8 C 4.286501 1.539941 0.000000 9 C 3.814908 2.521915 1.513102 0.000000 10 C 2.505870 2.886275 2.568366 1.473961 0.000000 11 O 3.659867 2.846658 2.509677 1.438221 1.455934 12 H 2.155425 5.413718 6.165266 5.919825 4.659729 13 H 3.399055 4.696451 5.853898 6.213856 5.369460 14 H 3.870150 2.744779 4.100608 4.935888 4.648056 15 H 1.087132 4.675314 4.912320 4.137926 2.706550 16 H 4.569403 1.094322 2.173772 3.465045 3.924498 17 H 4.233949 1.096198 2.149827 2.824967 3.169411 18 H 4.463700 2.181042 1.097708 2.123327 3.037841 19 H 5.333315 2.172878 1.095462 2.151867 3.446473 20 H 4.616743 3.516598 2.226023 1.091125 2.211656 21 H 2.687341 3.968109 3.516426 2.218744 1.089895 11 12 13 14 15 11 O 0.000000 12 H 5.754260 0.000000 13 H 6.195516 2.490246 0.000000 14 H 5.087236 4.302100 2.478025 0.000000 15 H 3.904107 2.484621 4.300608 4.957227 0.000000 16 H 3.920064 5.897258 4.733470 2.430727 5.516454 17 H 2.653891 5.847753 5.162273 3.238086 5.038153 18 H 3.380904 6.207848 5.868413 4.217571 5.081945 19 H 2.991284 7.217975 6.775285 4.804697 5.937756 20 H 2.136153 6.734828 7.193859 5.959234 4.756989 21 H 2.139496 4.760128 5.926790 5.554942 2.435406 16 17 18 19 20 16 H 0.000000 17 H 1.759994 0.000000 18 H 2.480228 3.062889 0.000000 19 H 2.535680 2.432284 1.763795 0.000000 20 H 4.363964 3.811472 2.561234 2.545902 0.000000 21 H 4.988728 4.241550 3.841017 4.346501 2.522640 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.677748 -0.823856 -0.129859 2 6 0 2.783389 0.560522 0.013699 3 6 0 1.629924 1.340708 0.129812 4 6 0 0.360722 0.756522 0.112893 5 6 0 0.259590 -0.642560 -0.030454 6 6 0 1.415719 -1.419468 -0.154093 7 6 0 -0.897997 1.582449 0.263663 8 6 0 -2.059774 1.050348 -0.595731 9 6 0 -2.262385 -0.435046 -0.390718 10 6 0 -1.085418 -1.274329 -0.102771 11 8 0 -2.042947 -0.934512 0.940018 12 1 0 3.569933 -1.435434 -0.224530 13 1 0 3.760527 1.034392 0.030336 14 1 0 1.715788 2.419670 0.231960 15 1 0 1.323661 -2.496262 -0.271983 16 1 0 -0.696227 2.629027 0.015661 17 1 0 -1.212197 1.558165 1.313586 18 1 0 -1.855791 1.216791 -1.661400 19 1 0 -2.980620 1.593121 -0.355984 20 1 0 -3.107385 -0.888208 -0.911461 21 1 0 -1.103220 -2.326905 -0.384973 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3935630 0.9621147 0.7421412 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15765 -10.24111 -10.24062 -10.19770 -10.19586 Alpha occ. eigenvalues -- -10.19151 -10.19073 -10.19057 -10.18933 -10.18878 Alpha occ. eigenvalues -- -10.18851 -1.06558 -0.86053 -0.79646 -0.76014 Alpha occ. eigenvalues -- -0.73894 -0.68586 -0.64021 -0.60519 -0.59992 Alpha occ. eigenvalues -- -0.54421 -0.51718 -0.49871 -0.46657 -0.44767 Alpha occ. eigenvalues -- -0.43922 -0.43804 -0.41332 -0.40794 -0.38441 Alpha occ. eigenvalues -- -0.37179 -0.35986 -0.35486 -0.33940 -0.32809 Alpha occ. eigenvalues -- -0.30213 -0.27129 -0.24771 -0.23751 Alpha virt. eigenvalues -- -0.01203 -0.00209 0.09886 0.10917 0.11168 Alpha virt. eigenvalues -- 0.12037 0.13044 0.15023 0.15416 0.16269 Alpha virt. eigenvalues -- 0.17233 0.17940 0.17996 0.20100 0.20713 Alpha virt. eigenvalues -- 0.22414 0.23793 0.26702 0.28721 0.29403 Alpha virt. eigenvalues -- 0.32027 0.34325 0.37173 0.40566 0.47010 Alpha virt. eigenvalues -- 0.51115 0.51444 0.51773 0.52850 0.54686 Alpha virt. eigenvalues -- 0.55852 0.56686 0.57977 0.58508 0.59011 Alpha virt. eigenvalues -- 0.60203 0.60966 0.61617 0.61742 0.62776 Alpha virt. eigenvalues -- 0.64297 0.65820 0.67741 0.70618 0.71817 Alpha virt. eigenvalues -- 0.74637 0.78231 0.80254 0.80832 0.81915 Alpha virt. eigenvalues -- 0.82047 0.82544 0.83594 0.85633 0.87153 Alpha virt. eigenvalues -- 0.88495 0.89552 0.89984 0.93112 0.93902 Alpha virt. eigenvalues -- 0.95640 0.96734 0.98345 1.02725 1.04984 Alpha virt. eigenvalues -- 1.08455 1.08651 1.09629 1.15185 1.17008 Alpha virt. eigenvalues -- 1.19278 1.22236 1.25227 1.31056 1.31947 Alpha virt. eigenvalues -- 1.35351 1.37429 1.39571 1.41216 1.43148 Alpha virt. eigenvalues -- 1.44438 1.45633 1.48982 1.53964 1.56737 Alpha virt. eigenvalues -- 1.64372 1.65634 1.69441 1.75083 1.76324 Alpha virt. eigenvalues -- 1.77800 1.78739 1.80042 1.81449 1.85473 Alpha virt. eigenvalues -- 1.87318 1.88015 1.88107 1.90410 1.92376 Alpha virt. eigenvalues -- 1.94781 1.96978 1.99685 1.99770 2.00760 Alpha virt. eigenvalues -- 2.03713 2.07451 2.10071 2.10296 2.11741 Alpha virt. eigenvalues -- 2.15385 2.16669 2.18451 2.19322 2.22665 Alpha virt. eigenvalues -- 2.26794 2.27408 2.29838 2.31175 2.34543 Alpha virt. eigenvalues -- 2.35398 2.38397 2.38652 2.39941 2.42104 Alpha virt. eigenvalues -- 2.43399 2.45262 2.47854 2.49514 2.52261 Alpha virt. eigenvalues -- 2.53852 2.56767 2.57802 2.58945 2.62145 Alpha virt. eigenvalues -- 2.63802 2.63958 2.65590 2.69571 2.70109 Alpha virt. eigenvalues -- 2.72219 2.74333 2.78158 2.78764 2.85065 Alpha virt. eigenvalues -- 2.85940 2.89512 2.92095 2.94691 2.98006 Alpha virt. eigenvalues -- 3.01213 3.05004 3.09322 3.20480 3.24044 Alpha virt. eigenvalues -- 3.26830 3.28624 3.31905 3.34856 3.35771 Alpha virt. eigenvalues -- 3.45239 3.48115 3.49560 3.54841 3.85537 Alpha virt. eigenvalues -- 3.88216 4.13244 4.15911 4.17330 4.33604 Alpha virt. eigenvalues -- 4.35616 4.42231 4.55589 4.56547 4.68847 Alpha virt. eigenvalues -- 4.87879 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.859267 0.540183 -0.028704 -0.038077 -0.014763 0.491017 2 C 0.540183 4.849533 0.505726 -0.026982 -0.041011 -0.031625 3 C -0.028704 0.505726 4.954860 0.517947 -0.016913 -0.061828 4 C -0.038077 -0.026982 0.517947 4.811153 0.533127 -0.043682 5 C -0.014763 -0.041011 -0.016913 0.533127 4.725465 0.490454 6 C 0.491017 -0.031625 -0.061828 -0.043682 0.490454 5.025587 7 C -0.000341 0.007028 -0.065386 0.351085 -0.062298 0.010547 8 C 0.000041 -0.000208 0.003064 -0.026206 -0.009165 -0.000582 9 C -0.000245 0.000011 0.000151 -0.018239 -0.025753 0.005145 10 C 0.007173 -0.000082 0.009575 -0.026243 0.361087 -0.070024 11 O -0.000055 0.000010 -0.000168 -0.010473 -0.019958 0.001030 12 H 0.368549 -0.039236 0.004159 0.001063 0.002771 -0.034721 13 H -0.040184 0.368609 -0.036351 0.003650 0.000960 0.004380 14 H 0.004515 -0.043366 0.366953 -0.039282 0.005033 0.000650 15 H -0.042275 0.004392 0.000594 0.004739 -0.039741 0.366963 16 H 0.000014 0.000146 -0.006235 -0.032402 0.003889 -0.000166 17 H 0.000048 -0.000245 -0.001187 -0.029456 -0.004004 -0.000184 18 H -0.000009 -0.000010 0.000181 -0.002048 0.001233 -0.000014 19 H 0.000000 0.000003 -0.000119 0.003327 0.000690 0.000009 20 H 0.000001 0.000000 0.000000 0.000157 0.001016 -0.000043 21 H 0.000143 0.000012 -0.000207 0.004678 -0.043237 -0.006297 7 8 9 10 11 12 1 C -0.000341 0.000041 -0.000245 0.007173 -0.000055 0.368549 2 C 0.007028 -0.000208 0.000011 -0.000082 0.000010 -0.039236 3 C -0.065386 0.003064 0.000151 0.009575 -0.000168 0.004159 4 C 0.351085 -0.026206 -0.018239 -0.026243 -0.010473 0.001063 5 C -0.062298 -0.009165 -0.025753 0.361087 -0.019958 0.002771 6 C 0.010547 -0.000582 0.005145 -0.070024 0.001030 -0.034721 7 C 5.063732 0.325466 -0.032039 -0.034819 0.011558 0.000010 8 C 0.325466 4.993540 0.366410 -0.018051 -0.052029 0.000000 9 C -0.032039 0.366410 4.848987 0.294575 0.154171 0.000002 10 C -0.034819 -0.018051 0.294575 5.007430 0.102328 -0.000167 11 O 0.011558 -0.052029 0.154171 0.102328 8.345993 0.000000 12 H 0.000010 0.000000 0.000002 -0.000167 0.000000 0.610253 13 H -0.000163 0.000002 0.000000 0.000007 0.000000 -0.005488 14 H -0.009386 0.000141 0.000008 -0.000172 -0.000001 -0.000185 15 H -0.000154 -0.000011 0.000152 -0.008779 0.000074 -0.005205 16 H 0.369030 -0.029635 0.004216 0.000397 0.000362 0.000000 17 H 0.373071 -0.035571 -0.008465 -0.000162 0.009287 0.000000 18 H -0.032250 0.365357 -0.031894 -0.005800 0.003635 0.000000 19 H -0.030152 0.374432 -0.031949 0.004153 -0.001548 0.000000 20 H 0.005022 -0.054073 0.382228 -0.024089 -0.027512 0.000000 21 H 0.000548 0.000622 -0.029606 0.379015 -0.026469 -0.000007 13 14 15 16 17 18 1 C -0.040184 0.004515 -0.042275 0.000014 0.000048 -0.000009 2 C 0.368609 -0.043366 0.004392 0.000146 -0.000245 -0.000010 3 C -0.036351 0.366953 0.000594 -0.006235 -0.001187 0.000181 4 C 0.003650 -0.039282 0.004739 -0.032402 -0.029456 -0.002048 5 C 0.000960 0.005033 -0.039741 0.003889 -0.004004 0.001233 6 C 0.004380 0.000650 0.366963 -0.000166 -0.000184 -0.000014 7 C -0.000163 -0.009386 -0.000154 0.369030 0.373071 -0.032250 8 C 0.000002 0.000141 -0.000011 -0.029635 -0.035571 0.365357 9 C 0.000000 0.000008 0.000152 0.004216 -0.008465 -0.031894 10 C 0.000007 -0.000172 -0.008779 0.000397 -0.000162 -0.005800 11 O 0.000000 -0.000001 0.000074 0.000362 0.009287 0.003635 12 H -0.005488 -0.000185 -0.005205 0.000000 0.000000 0.000000 13 H 0.612640 -0.005606 -0.000187 -0.000008 0.000003 0.000000 14 H -0.005606 0.621558 0.000019 0.005809 0.000414 -0.000002 15 H -0.000187 0.000019 0.615357 0.000003 0.000002 0.000002 16 H -0.000008 0.005809 0.000003 0.615335 -0.032573 -0.004503 17 H 0.000003 0.000414 0.000002 -0.032573 0.594117 0.005785 18 H 0.000000 -0.000002 0.000002 -0.004503 0.005785 0.617560 19 H 0.000000 -0.000007 0.000000 -0.001146 -0.005275 -0.035336 20 H 0.000000 0.000000 -0.000001 -0.000103 0.000169 0.001744 21 H 0.000000 0.000002 0.006346 0.000017 0.000045 0.000230 19 20 21 1 C 0.000000 0.000001 0.000143 2 C 0.000003 0.000000 0.000012 3 C -0.000119 0.000000 -0.000207 4 C 0.003327 0.000157 0.004678 5 C 0.000690 0.001016 -0.043237 6 C 0.000009 -0.000043 -0.006297 7 C -0.030152 0.005022 0.000548 8 C 0.374432 -0.054073 0.000622 9 C -0.031949 0.382228 -0.029606 10 C 0.004153 -0.024089 0.379015 11 O -0.001548 -0.027512 -0.026469 12 H 0.000000 0.000000 -0.000007 13 H 0.000000 0.000000 0.000000 14 H -0.000007 0.000000 0.000002 15 H 0.000000 -0.000001 0.006346 16 H -0.001146 -0.000103 0.000017 17 H -0.005275 0.000169 0.000045 18 H -0.035336 0.001744 0.000230 19 H 0.611830 -0.003239 -0.000118 20 H -0.003239 0.608867 -0.002022 21 H -0.000118 -0.002022 0.609326 Mulliken charges: 1 1 C -0.106296 2 C -0.092886 3 C -0.146111 4 C 0.062164 5 C 0.151117 6 C -0.146616 7 C -0.250111 8 C -0.203541 9 C 0.122134 10 C 0.022649 11 O -0.490235 12 H 0.098202 13 H 0.097736 14 H 0.092904 15 H 0.097711 16 H 0.107553 17 H 0.134182 18 H 0.116139 19 H 0.114448 20 H 0.111879 21 H 0.106977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008095 2 C 0.004850 3 C -0.053208 4 C 0.062164 5 C 0.151117 6 C -0.048905 7 C -0.008375 8 C 0.027046 9 C 0.234013 10 C 0.129627 11 O -0.490235 Electronic spatial extent (au): = 1575.4151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4316 Y= 0.7525 Z= -2.0795 Tot= 2.2532 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.4381 YY= -57.6465 ZZ= -67.7456 XY= -2.1761 XZ= 4.6020 YZ= 2.7743 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1719 YY= 3.9636 ZZ= -6.1355 XY= -2.1761 XZ= 4.6020 YZ= 2.7743 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9395 YYY= -5.3618 ZZZ= 1.1869 XYY= 1.4112 XXY= 3.9087 XXZ= -10.9445 XZZ= -6.1061 YZZ= 1.6539 YYZ= -1.9676 XYZ= -3.5755 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1283.3543 YYYY= -541.5349 ZZZZ= -139.7999 XXXY= -4.2611 XXXZ= 17.1925 YYYX= 6.6266 YYYZ= 4.7901 ZZZX= -0.8629 ZZZY= -2.2735 XXYY= -310.5660 XXZZ= -273.8785 YYZZ= -125.9022 XXYZ= 14.3041 YYXZ= 2.6360 ZZXY= -2.3232 N-N= 5.842111396666D+02 E-N=-2.241964086338D+03 KE= 4.579291259005D+02 1\1\GINC-CX1-15-34-2\FOpt\RB3LYP\6-31G(d,p)\C10H10O1\SCAN-USER-1\21-Ma r-2014\0\\# B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq N MR EmpiricalDispersion=GD3\\SR dinaph\\0,1\C,-2.6721622812,0.351073894 ,-0.1375452723\C,-2.6142121317,-1.0409466911,-0.0527340256\C,-1.379929 9002,-1.6815411402,0.0845260401\C,-0.1915696804,-0.9492090522,0.147156 6569\C,-0.2557891219,0.4568442306,0.0629261487\C,-1.4920148125,1.09419 97445,-0.0820926524\C,1.151287954,-1.6240729253,0.3219495448\C,2.27293 74964,-0.9192417999,-0.4632462909\C,2.2850116863,0.5692702478,-0.19183 39506\C,1.0041677327,1.2478948804,0.0754994775\O,1.9537076279,0.979828 4428,1.146134052\H,-3.6276526415,0.8548273582,-0.2482488435\H,-3.52632 2034,-1.6288327883,-0.0982845095\H,-1.3378776058,-2.7664534653,0.14074 65433\H,-1.527035115,2.1783967169,-0.153834492\H,1.0883684856,-2.67537 05934,0.0247028865\H,1.4182100856,-1.6084733586,1.3850388871\H,2.13324 81574,-1.0619285963,-1.5426394275\H,3.2427139867,-1.357694665,-0.20376 58877\H,3.0886305677,1.1429368598,-0.6562236115\H,0.904981544,2.306392 7005,-0.1645312733\\Version=ES64L-G09RevD.01\State=1-A\HF=-462.3167883 \RMSD=9.039e-09\RMSF=1.641e-05\Dipole=-0.0998816,-0.2780243,-0.8357958 \Quadrupole=2.2650162,2.7442865,-5.0093027,-1.5035425,-2.9422593,-2.19 8393\PG=C01 [X(C10H10O1)]\\@ NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 19 minutes 29.5 seconds. File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 21 06:40:03 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,36=2,70=2,71=2,72=7,74=-5,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,53=7,98=1/2; 8/6=4,10=90,11=11/1; 10/15=4,46=1/2; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,46=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" --------- SR dinaph --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.6721622812,0.351073894,-0.1375452723 C,0,-2.6142121317,-1.0409466911,-0.0527340256 C,0,-1.3799299002,-1.6815411402,0.0845260401 C,0,-0.1915696804,-0.9492090522,0.1471566569 C,0,-0.2557891219,0.4568442306,0.0629261487 C,0,-1.4920148125,1.0941997445,-0.0820926524 C,0,1.151287954,-1.6240729253,0.3219495448 C,0,2.2729374964,-0.9192417999,-0.4632462909 C,0,2.2850116863,0.5692702478,-0.1918339506 C,0,1.0041677327,1.2478948804,0.0754994775 O,0,1.9537076279,0.9798284428,1.146134052 H,0,-3.6276526415,0.8548273582,-0.2482488435 H,0,-3.526322034,-1.6288327883,-0.0982845095 H,0,-1.3378776058,-2.7664534653,0.1407465433 H,0,-1.527035115,2.1783967169,-0.153834492 H,0,1.0883684856,-2.6753705934,0.0247028865 H,0,1.4182100856,-1.6084733586,1.3850388871 H,0,2.1332481574,-1.0619285963,-1.5426394275 H,0,3.2427139867,-1.357694665,-0.2037658877 H,0,3.0886305677,1.1429368598,-0.6562236115 H,0,0.904981544,2.3063927005,-0.1645312733 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3958 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3957 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0858 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3974 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.0861 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3973 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0872 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.41 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.513 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3984 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.4878 calculate D2E/DX2 analytically ! ! R12 R(6,15) 1.0871 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.5399 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.0943 calculate D2E/DX2 analytically ! ! R15 R(7,17) 1.0962 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.5131 calculate D2E/DX2 analytically ! ! R17 R(8,18) 1.0977 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0955 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.474 calculate D2E/DX2 analytically ! ! R20 R(9,11) 1.4382 calculate D2E/DX2 analytically ! ! R21 R(9,20) 1.0911 calculate D2E/DX2 analytically ! ! R22 R(10,11) 1.4559 calculate D2E/DX2 analytically ! ! R23 R(10,21) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.5687 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.3588 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.0724 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.9884 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.1586 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 119.8522 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.0208 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 119.7829 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.196 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.7647 calculate D2E/DX2 analytically ! ! A11 A(3,4,7) 121.7509 calculate D2E/DX2 analytically ! ! A12 A(5,4,7) 119.4785 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0627 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 119.4149 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 120.4782 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5931 calculate D2E/DX2 analytically ! ! A17 A(1,6,15) 120.0749 calculate D2E/DX2 analytically ! ! A18 A(5,6,15) 119.3319 calculate D2E/DX2 analytically ! ! A19 A(4,7,8) 112.5442 calculate D2E/DX2 analytically ! ! A20 A(4,7,16) 110.2483 calculate D2E/DX2 analytically ! ! A21 A(4,7,17) 108.7718 calculate D2E/DX2 analytically ! ! A22 A(8,7,16) 110.0649 calculate D2E/DX2 analytically ! ! A23 A(8,7,17) 108.0964 calculate D2E/DX2 analytically ! ! A24 A(16,7,17) 106.9234 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 111.3838 calculate D2E/DX2 analytically ! ! A26 A(7,8,18) 110.4381 calculate D2E/DX2 analytically ! ! A27 A(7,8,19) 109.9278 calculate D2E/DX2 analytically ! ! A28 A(9,8,18) 107.7745 calculate D2E/DX2 analytically ! ! A29 A(9,8,19) 110.1322 calculate D2E/DX2 analytically ! ! A30 A(18,8,19) 107.0703 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 118.5892 calculate D2E/DX2 analytically ! ! A32 A(8,9,11) 116.4781 calculate D2E/DX2 analytically ! ! A33 A(8,9,20) 116.5351 calculate D2E/DX2 analytically ! ! A34 A(10,9,20) 118.3683 calculate D2E/DX2 analytically ! ! A35 A(11,9,20) 114.5517 calculate D2E/DX2 analytically ! ! A36 A(5,10,9) 119.3137 calculate D2E/DX2 analytically ! ! A37 A(5,10,11) 117.4286 calculate D2E/DX2 analytically ! ! A38 A(5,10,21) 115.9419 calculate D2E/DX2 analytically ! ! A39 A(9,10,21) 119.0966 calculate D2E/DX2 analytically ! ! A40 A(11,10,21) 113.5856 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1041 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -179.7893 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 179.7569 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,13) 0.0716 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.264 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,15) 179.6045 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) 179.8747 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,15) -0.2568 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.3859 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -179.4183 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) -179.9279 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,14) 0.2679 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.2929 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,7) 178.8213 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 179.5125 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,7) -1.3734 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.0761 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,10) -177.668 calculate D2E/DX2 analytically ! ! D19 D(7,4,5,6) -179.2108 calculate D2E/DX2 analytically ! ! D20 D(7,4,5,10) 3.1973 calculate D2E/DX2 analytically ! ! D21 D(3,4,7,8) 143.921 calculate D2E/DX2 analytically ! ! D22 D(3,4,7,16) 20.6177 calculate D2E/DX2 analytically ! ! D23 D(3,4,7,17) -96.3234 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,8) -36.9711 calculate D2E/DX2 analytically ! ! D25 D(5,4,7,16) -160.2744 calculate D2E/DX2 analytically ! ! D26 D(5,4,7,17) 82.7845 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,1) 0.355 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,15) -179.5144 calculate D2E/DX2 analytically ! ! D29 D(10,5,6,1) 177.921 calculate D2E/DX2 analytically ! ! D30 D(10,5,6,15) -1.9485 calculate D2E/DX2 analytically ! ! D31 D(4,5,10,9) 16.4902 calculate D2E/DX2 analytically ! ! D32 D(4,5,10,11) -51.2951 calculate D2E/DX2 analytically ! ! D33 D(4,5,10,21) 169.7859 calculate D2E/DX2 analytically ! ! D34 D(6,5,10,9) -161.0915 calculate D2E/DX2 analytically ! ! D35 D(6,5,10,11) 131.1233 calculate D2E/DX2 analytically ! ! D36 D(6,5,10,21) -7.7957 calculate D2E/DX2 analytically ! ! D37 D(4,7,8,9) 50.1761 calculate D2E/DX2 analytically ! ! D38 D(4,7,8,18) -69.5454 calculate D2E/DX2 analytically ! ! D39 D(4,7,8,19) 172.5292 calculate D2E/DX2 analytically ! ! D40 D(16,7,8,9) 173.5816 calculate D2E/DX2 analytically ! ! D41 D(16,7,8,18) 53.8601 calculate D2E/DX2 analytically ! ! D42 D(16,7,8,19) -64.0652 calculate D2E/DX2 analytically ! ! D43 D(17,7,8,9) -69.9702 calculate D2E/DX2 analytically ! ! D44 D(17,7,8,18) 170.3083 calculate D2E/DX2 analytically ! ! D45 D(17,7,8,19) 52.383 calculate D2E/DX2 analytically ! ! D46 D(7,8,9,10) -32.5536 calculate D2E/DX2 analytically ! ! D47 D(7,8,9,11) 36.0309 calculate D2E/DX2 analytically ! ! D48 D(7,8,9,20) 176.169 calculate D2E/DX2 analytically ! ! D49 D(18,8,9,10) 88.7342 calculate D2E/DX2 analytically ! ! D50 D(18,8,9,11) 157.3187 calculate D2E/DX2 analytically ! ! D51 D(18,8,9,20) -62.5432 calculate D2E/DX2 analytically ! ! D52 D(19,8,9,10) -154.7889 calculate D2E/DX2 analytically ! ! D53 D(19,8,9,11) -86.2044 calculate D2E/DX2 analytically ! ! D54 D(19,8,9,20) 53.9337 calculate D2E/DX2 analytically ! ! D55 D(8,9,10,5) -0.357 calculate D2E/DX2 analytically ! ! D56 D(8,9,10,21) -152.8106 calculate D2E/DX2 analytically ! ! D57 D(20,9,10,5) 150.3928 calculate D2E/DX2 analytically ! ! D58 D(20,9,10,21) -2.0608 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.672162 0.351074 -0.137545 2 6 0 -2.614212 -1.040947 -0.052734 3 6 0 -1.379930 -1.681541 0.084526 4 6 0 -0.191570 -0.949209 0.147157 5 6 0 -0.255789 0.456844 0.062926 6 6 0 -1.492015 1.094200 -0.082093 7 6 0 1.151288 -1.624073 0.321950 8 6 0 2.272937 -0.919242 -0.463246 9 6 0 2.285012 0.569270 -0.191834 10 6 0 1.004168 1.247895 0.075499 11 8 0 1.953708 0.979828 1.146134 12 1 0 -3.627653 0.854827 -0.248249 13 1 0 -3.526322 -1.628833 -0.098285 14 1 0 -1.337878 -2.766453 0.140747 15 1 0 -1.527035 2.178397 -0.153834 16 1 0 1.088368 -2.675371 0.024703 17 1 0 1.418210 -1.608473 1.385039 18 1 0 2.133248 -1.061929 -1.542639 19 1 0 3.242714 -1.357695 -0.203766 20 1 0 3.088631 1.142937 -0.656224 21 1 0 0.904982 2.306393 -0.164531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395805 0.000000 3 C 2.418823 1.397374 0.000000 4 C 2.815161 2.432605 1.397295 0.000000 5 C 2.426981 2.796232 2.415958 1.410037 0.000000 6 C 1.395729 2.412268 2.782995 2.432947 1.398394 7 C 4.327945 3.828762 2.542978 1.513030 2.525307 8 C 5.116033 4.905870 3.771551 2.539151 2.926590 9 C 4.962271 5.158928 4.309794 2.924748 2.556015 10 C 3.790129 4.283446 3.776983 2.502436 1.487754 11 O 4.841677 5.136799 4.395798 3.053090 2.515696 12 H 1.085811 2.158529 3.405314 3.900969 3.409499 13 H 2.156655 1.086107 2.154808 3.412141 3.882322 14 H 3.402461 2.154957 1.087182 2.148590 3.400973 15 H 2.156546 3.399463 3.870087 3.414086 2.150998 16 H 4.829833 4.048017 2.661536 2.152410 3.408664 17 H 4.784269 4.318531 3.086464 2.135035 2.969140 18 H 5.202195 4.975805 3.920970 2.876264 3.254537 19 H 6.157113 5.867429 4.642933 3.476250 3.950089 20 H 5.838048 6.136445 5.338016 3.972683 3.488989 21 H 4.076758 4.858179 4.602876 3.449423 2.195440 6 7 8 9 10 6 C 0.000000 7 C 3.813044 0.000000 8 C 4.286501 1.539941 0.000000 9 C 3.814908 2.521915 1.513102 0.000000 10 C 2.505870 2.886275 2.568366 1.473961 0.000000 11 O 3.659867 2.846658 2.509677 1.438221 1.455934 12 H 2.155425 5.413718 6.165266 5.919825 4.659729 13 H 3.399055 4.696451 5.853898 6.213856 5.369460 14 H 3.870150 2.744779 4.100608 4.935888 4.648056 15 H 1.087132 4.675314 4.912320 4.137926 2.706550 16 H 4.569403 1.094322 2.173772 3.465045 3.924498 17 H 4.233949 1.096198 2.149827 2.824967 3.169411 18 H 4.463700 2.181042 1.097708 2.123327 3.037841 19 H 5.333315 2.172878 1.095462 2.151867 3.446473 20 H 4.616743 3.516598 2.226023 1.091125 2.211656 21 H 2.687341 3.968109 3.516426 2.218744 1.089895 11 12 13 14 15 11 O 0.000000 12 H 5.754260 0.000000 13 H 6.195516 2.490246 0.000000 14 H 5.087236 4.302100 2.478025 0.000000 15 H 3.904107 2.484621 4.300608 4.957227 0.000000 16 H 3.920064 5.897258 4.733470 2.430727 5.516454 17 H 2.653891 5.847753 5.162273 3.238086 5.038153 18 H 3.380904 6.207848 5.868413 4.217571 5.081945 19 H 2.991284 7.217975 6.775285 4.804697 5.937756 20 H 2.136153 6.734828 7.193859 5.959234 4.756989 21 H 2.139496 4.760128 5.926790 5.554942 2.435406 16 17 18 19 20 16 H 0.000000 17 H 1.759994 0.000000 18 H 2.480228 3.062889 0.000000 19 H 2.535680 2.432284 1.763795 0.000000 20 H 4.363964 3.811472 2.561234 2.545902 0.000000 21 H 4.988728 4.241550 3.841017 4.346501 2.522640 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.677748 -0.823856 -0.129859 2 6 0 2.783389 0.560522 0.013699 3 6 0 1.629924 1.340708 0.129812 4 6 0 0.360722 0.756522 0.112893 5 6 0 0.259590 -0.642560 -0.030454 6 6 0 1.415719 -1.419468 -0.154093 7 6 0 -0.897997 1.582449 0.263663 8 6 0 -2.059774 1.050348 -0.595731 9 6 0 -2.262385 -0.435046 -0.390718 10 6 0 -1.085418 -1.274329 -0.102771 11 8 0 -2.042947 -0.934512 0.940018 12 1 0 3.569933 -1.435434 -0.224530 13 1 0 3.760527 1.034392 0.030336 14 1 0 1.715788 2.419670 0.231960 15 1 0 1.323661 -2.496262 -0.271983 16 1 0 -0.696227 2.629027 0.015661 17 1 0 -1.212197 1.558165 1.313586 18 1 0 -1.855791 1.216791 -1.661400 19 1 0 -2.980620 1.593121 -0.355984 20 1 0 -3.107385 -0.888208 -0.911461 21 1 0 -1.103220 -2.326905 -0.384973 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3935630 0.9621147 0.7421412 Standard basis: 6-31G(d,p) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 378 primitive gaussians, 215 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 584.2272889198 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 584.2111396666 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 3.90D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=275767614. 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. Inv3: Mode=1 IEnd= 7834368. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1603. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1345 1240. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1603. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1048 890. Error on total polarization charges = 0.00687 SCF Done: E(RB3LYP) = -462.316788295 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 215 NOA= 39 NOB= 39 NVA= 176 NVB= 176 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in canonical form, NReq=276871895. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 2.29D-13 3.33D-08 XBig12= 2.01D+01 1.43D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.29D-13 3.33D-08 XBig12= 4.41D-02 1.15D-01. 3 vectors produced by pass 2 Test12= 2.29D-13 3.33D-08 XBig12= 1.45D-04 3.42D-03. 3 vectors produced by pass 3 Test12= 2.29D-13 3.33D-08 XBig12= 2.23D-07 9.40D-05. 3 vectors produced by pass 4 Test12= 2.29D-13 3.33D-08 XBig12= 4.07D-10 5.08D-06. 3 vectors produced by pass 5 Test12= 2.29D-13 3.33D-08 XBig12= 9.16D-13 2.71D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 70.7289 Anisotropy = 165.2217 XX= 0.8130 YX= 36.4358 ZX= 9.4952 XY= 37.2418 YY= 32.6740 ZY= -17.3310 XZ= 8.4822 YZ= -17.5318 ZZ= 178.6996 Eigenvalues: -24.8343 56.1443 180.8767 2 C Isotropic = 68.7452 Anisotropy = 167.6145 XX= -14.0932 YX= -32.6625 ZX= 2.8871 XY= -31.1347 YY= 41.0378 ZY= -13.3290 XZ= 7.4602 YZ= -8.8268 ZZ= 179.2909 Eigenvalues: -28.6867 54.4341 180.4882 3 C Isotropic = 68.3348 Anisotropy = 148.1905 XX= 61.7576 YX= -8.5055 ZX= 4.0023 XY= -5.4135 YY= -21.2150 ZY= -18.7902 XZ= 11.0117 YZ= -20.2443 ZZ= 164.4619 Eigenvalues: -23.6882 61.5642 167.1285 4 C Isotropic = 58.3284 Anisotropy = 183.5665 XX= -8.1409 YX= 26.1017 ZX= 9.6632 XY= 22.1005 YY= 5.6878 ZY= -19.2453 XZ= 0.0636 YZ= -28.4867 ZZ= 177.4382 Eigenvalues: -27.9614 22.2404 180.7060 5 C Isotropic = 61.7872 Anisotropy = 171.3104 XX= -10.6192 YX= -21.8705 ZX= -1.9766 XY= -23.4204 YY= 21.6496 ZY= -15.1335 XZ= 5.1811 YZ= -16.1013 ZZ= 174.3311 Eigenvalues: -22.4603 31.8277 175.9941 6 C Isotropic = 66.6173 Anisotropy = 157.3071 XX= 60.9591 YX= -5.6747 ZX= 4.1917 XY= -6.8831 YY= -30.0792 ZY= -22.9546 XZ= 1.4600 YZ= -21.0798 ZZ= 168.9720 Eigenvalues: -32.8611 61.2242 171.4887 7 C Isotropic = 164.1340 Anisotropy = 23.4767 XX= 175.0913 YX= -5.7816 ZX= 5.8556 XY= -8.9865 YY= 166.5509 ZY= 1.9766 XZ= 2.3862 YZ= -1.8370 ZZ= 150.7600 Eigenvalues: 149.9701 162.6468 179.7852 8 C Isotropic = 167.2248 Anisotropy = 13.8718 XX= 164.4965 YX= 4.8806 ZX= 4.6962 XY= 9.8902 YY= 171.2900 ZY= -1.5702 XZ= 5.5541 YZ= -0.1583 ZZ= 165.8880 Eigenvalues: 157.0969 168.1049 176.4727 9 C Isotropic = 135.7354 Anisotropy = 51.3550 XX= 113.0392 YX= 37.5317 ZX= -9.0458 XY= 31.2777 YY= 149.0080 ZY= 6.0421 XZ= -4.6296 YZ= 6.2979 ZZ= 145.1589 Eigenvalues: 90.6986 146.5354 169.9721 10 C Isotropic = 137.3417 Anisotropy = 57.2041 XX= 129.6127 YX= 33.9015 ZX= -8.7965 XY= 40.7380 YY= 144.2879 ZY= 6.9046 XZ= -14.0143 YZ= 22.3184 ZZ= 138.1246 Eigenvalues: 91.8186 144.7288 175.4778 11 O Isotropic = 282.3360 Anisotropy = 148.8587 XX= 371.4687 YX= 8.2812 ZX= 45.6564 XY= 12.4132 YY= 350.3928 ZY= 37.8129 XZ= 21.7325 YZ= 2.1269 ZZ= 125.1466 Eigenvalues: 119.1501 346.2828 381.5751 12 H Isotropic = 24.3773 Anisotropy = 4.2618 XX= 26.0374 YX= 1.0458 ZX= 0.0827 XY= 1.1899 YY= 26.1290 ZY= 0.4713 XZ= -0.1886 YZ= 0.5160 ZZ= 20.9656 Eigenvalues: 20.9138 24.9998 27.2185 13 H Isotropic = 24.3427 Anisotropy = 4.3775 XX= 25.5282 YX= -1.1824 ZX= -0.1384 XY= -0.9472 YY= 26.5155 ZY= 0.6333 XZ= 0.0832 YZ= 0.8466 ZZ= 20.9844 Eigenvalues: 20.8843 24.8827 27.2610 14 H Isotropic = 24.5510 Anisotropy = 7.0324 XX= 29.2071 YX= 0.5169 ZX= -0.0485 XY= 0.1262 YY= 23.7310 ZY= 0.4254 XZ= -0.6394 YZ= -0.2222 ZZ= 20.7148 Eigenvalues: 20.6966 23.7171 29.2393 15 H Isotropic = 24.2559 Anisotropy = 6.7340 XX= 28.4476 YX= -1.2664 ZX= -0.2473 XY= -1.1766 YY= 23.5029 ZY= 0.1470 XZ= -0.2995 YZ= 0.2615 ZZ= 20.8171 Eigenvalues: 20.7971 23.2253 28.7452 16 H Isotropic = 29.4785 Anisotropy = 9.1656 XX= 29.7536 YX= 1.0796 ZX= 0.9636 XY= 2.2971 YY= 35.1003 ZY= -0.1288 XZ= 1.5623 YZ= -0.5366 ZZ= 23.5815 Eigenvalues: 23.2959 29.5507 35.5889 17 H Isotropic = 28.8661 Anisotropy = 8.1605 XX= 27.1716 YX= 0.3859 ZX= -1.0216 XY= 0.5687 YY= 27.8627 ZY= 3.4518 XZ= -3.4241 YZ= 4.0966 ZZ= 31.5639 Eigenvalues: 24.4745 27.8172 34.3064 18 H Isotropic = 30.1834 Anisotropy = 9.4254 XX= 26.9574 YX= 1.0454 ZX= 0.5561 XY= -0.1932 YY= 29.1582 ZY= -3.4225 XZ= 3.0891 YZ= -3.7462 ZZ= 34.4347 Eigenvalues: 25.8153 28.2680 36.4670 19 H Isotropic = 29.5300 Anisotropy = 9.6001 XX= 33.8021 YX= -2.9859 ZX= 0.5229 XY= -4.0400 YY= 30.1066 ZY= 0.1884 XZ= 0.5586 YZ= 0.5671 ZZ= 24.6811 Eigenvalues: 24.5684 28.0914 35.9300 20 H Isotropic = 28.1805 Anisotropy = 12.4209 XX= 29.4473 YX= 2.0497 ZX= 5.3346 XY= 6.7889 YY= 28.9223 ZY= 2.3584 XZ= 5.7408 YZ= 1.2708 ZZ= 26.1719 Eigenvalues: 21.7692 26.3113 36.4611 21 H Isotropic = 28.1364 Anisotropy = 11.7589 XX= 27.3998 YX= 3.2120 ZX= -0.9755 XY= -2.3406 YY= 34.3560 ZY= 3.6719 XZ= -0.8390 YZ= 5.6137 ZZ= 22.6534 Eigenvalues: 20.8818 27.5518 35.9757 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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=276872417. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 66. 63 vectors produced by pass 0 Test12= 1.04D-14 1.52D-09 XBig12= 1.43D+02 6.09D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.04D-14 1.52D-09 XBig12= 1.87D+01 7.65D-01. 63 vectors produced by pass 2 Test12= 1.04D-14 1.52D-09 XBig12= 1.62D-01 4.59D-02. 63 vectors produced by pass 3 Test12= 1.04D-14 1.52D-09 XBig12= 4.51D-04 2.18D-03. 63 vectors produced by pass 4 Test12= 1.04D-14 1.52D-09 XBig12= 6.41D-07 6.17D-05. 39 vectors produced by pass 5 Test12= 1.04D-14 1.52D-09 XBig12= 6.56D-10 2.44D-06. 5 vectors produced by pass 6 Test12= 1.04D-14 1.52D-09 XBig12= 4.46D-13 6.18D-08. 2 vectors produced by pass 7 Test12= 1.04D-14 1.52D-09 XBig12= 4.92D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 122.70 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 -0.269571D+01 -0.107836D+02 -0.141451D+02 2 -0.315382D+00 0.150365D+02 -0.300293D+02 3 -0.152545D+02 -0.581204D+02 -0.144391D+02 DQ contribution to OR G for W= 0.000000: 1 2 3 1 -0.104580D+00 -0.331345D+02 -0.368459D+02 2 0.241760D+02 0.208574D+02 0.186033D+02 3 0.259614D+02 -0.159577D+03 -0.207529D+02 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 0.272550D+00 0.165493D+01 0.598933D+01 2 0.165493D+01 -0.335305D+01 0.441564D+01 3 0.598933D+01 0.441564D+01 0.982181D+00 OR G Eigenvalues: -6.9117 -3.4730 8.2865 Iso= 0.6994 Eigenvectors: (1) -0.405515 -0.631476 0.660905 (2) -0.684803 0.688788 0.237939 (3) 0.605477 0.356102 0.711751 w= 0.000000 a.u., Optical Rotation Beta= 0.6994 au. Molar Mass = 146.1884 grams/mole, [Alpha]D (static) = 184.93 deg. AAT (total): 0.0087 0.0049 0.1543 -0.0431 -0.0820 0.1687 0.3390 0.5730 0.0729 -0.0162 0.0385 -0.2145 0.0276 -0.0999 0.3600 -0.2376 0.5913 0.0949 -0.0293 0.0189 -0.2300 0.0710 -0.0183 0.0497 -0.5752 0.1740 0.0910 -0.0232 0.0730 -0.6438 -0.0478 0.0442 -0.4625 -0.2204 -0.2296 0.0620 -0.0067 0.0254 0.3096 -0.0500 0.1358 -0.5849 0.1686 -0.2209 -0.1362 0.0371 -0.0485 0.4351 -0.0599 -0.0070 -0.0153 0.5870 0.0666 -0.0037 0.0165 -0.1422 0.0299 0.0757 -0.0001 0.1028 -0.1379 -0.2049 -0.1514 -0.0314 0.0107 0.0621 -0.1431 0.1020 0.0363 -0.0994 0.0919 -0.0557 -0.0465 0.0185 -0.0410 -0.0114 -0.1105 -0.6934 0.0058 0.6021 0.2663 0.0316 0.0138 0.3230 -0.0933 0.0924 0.1150 -0.1952 -0.2331 -0.3963 0.0852 -0.1794 -0.3871 0.4714 -0.1239 0.7322 0.6013 -0.9129 0.1831 0.0034 -0.0170 0.1184 0.0022 -0.0012 0.0909 0.0226 -0.0582 -0.0055 -0.0051 0.0057 -0.1027 0.0082 -0.0088 0.1118 -0.0276 -0.0478 0.0065 -0.0072 0.0114 -0.1397 0.0089 0.0152 -0.0928 -0.0550 -0.0874 -0.0054 0.0045 -0.0159 0.1273 -0.0041 0.0202 -0.0960 0.0429 -0.0907 -0.0290 -0.0076 -0.0563 -0.0723 0.1096 0.0091 0.1568 0.1063 0.0107 -0.0077 0.0384 0.1664 0.1124 -0.1759 0.0218 -0.1107 -0.1785 0.0036 -0.0441 0.0249 -0.0714 0.0283 0.1320 0.0318 0.0918 -0.0798 -0.2434 -0.0239 0.0262 0.1075 -0.0240 -0.1012 -0.0480 -0.0463 0.0405 0.0935 0.0621 -0.0417 -0.0970 0.0361 -0.0125 0.0189 0.0693 -0.0076 0.0364 0.0025 -0.0376 -0.0173 0.0543 0.0094 -0.0048 0.0483 -0.0680 0.0337 0.0174 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15765 -10.24111 -10.24062 -10.19770 -10.19586 Alpha occ. eigenvalues -- -10.19151 -10.19072 -10.19057 -10.18933 -10.18878 Alpha occ. eigenvalues -- -10.18851 -1.06558 -0.86053 -0.79646 -0.76014 Alpha occ. eigenvalues -- -0.73894 -0.68586 -0.64021 -0.60519 -0.59992 Alpha occ. eigenvalues -- -0.54421 -0.51718 -0.49871 -0.46657 -0.44767 Alpha occ. eigenvalues -- -0.43922 -0.43804 -0.41332 -0.40794 -0.38441 Alpha occ. eigenvalues -- -0.37179 -0.35986 -0.35486 -0.33940 -0.32809 Alpha occ. eigenvalues -- -0.30213 -0.27129 -0.24771 -0.23751 Alpha virt. eigenvalues -- -0.01203 -0.00209 0.09886 0.10917 0.11168 Alpha virt. eigenvalues -- 0.12037 0.13044 0.15023 0.15416 0.16269 Alpha virt. eigenvalues -- 0.17233 0.17940 0.17996 0.20100 0.20713 Alpha virt. eigenvalues -- 0.22414 0.23793 0.26702 0.28721 0.29403 Alpha virt. eigenvalues -- 0.32027 0.34325 0.37173 0.40566 0.47010 Alpha virt. eigenvalues -- 0.51115 0.51444 0.51773 0.52850 0.54686 Alpha virt. eigenvalues -- 0.55852 0.56686 0.57977 0.58508 0.59011 Alpha virt. eigenvalues -- 0.60203 0.60966 0.61617 0.61742 0.62776 Alpha virt. eigenvalues -- 0.64297 0.65820 0.67741 0.70618 0.71817 Alpha virt. eigenvalues -- 0.74637 0.78231 0.80254 0.80832 0.81915 Alpha virt. eigenvalues -- 0.82047 0.82544 0.83594 0.85633 0.87153 Alpha virt. eigenvalues -- 0.88495 0.89552 0.89984 0.93112 0.93902 Alpha virt. eigenvalues -- 0.95640 0.96734 0.98345 1.02725 1.04984 Alpha virt. eigenvalues -- 1.08455 1.08651 1.09629 1.15185 1.17008 Alpha virt. eigenvalues -- 1.19278 1.22236 1.25227 1.31056 1.31947 Alpha virt. eigenvalues -- 1.35351 1.37429 1.39571 1.41216 1.43148 Alpha virt. eigenvalues -- 1.44438 1.45633 1.48982 1.53964 1.56737 Alpha virt. eigenvalues -- 1.64372 1.65634 1.69441 1.75083 1.76324 Alpha virt. eigenvalues -- 1.77800 1.78739 1.80042 1.81449 1.85473 Alpha virt. eigenvalues -- 1.87318 1.88015 1.88107 1.90410 1.92376 Alpha virt. eigenvalues -- 1.94781 1.96978 1.99685 1.99770 2.00760 Alpha virt. eigenvalues -- 2.03713 2.07451 2.10071 2.10296 2.11741 Alpha virt. eigenvalues -- 2.15385 2.16669 2.18451 2.19322 2.22665 Alpha virt. eigenvalues -- 2.26794 2.27408 2.29838 2.31175 2.34543 Alpha virt. eigenvalues -- 2.35398 2.38397 2.38652 2.39941 2.42104 Alpha virt. eigenvalues -- 2.43399 2.45262 2.47854 2.49514 2.52261 Alpha virt. eigenvalues -- 2.53852 2.56767 2.57802 2.58945 2.62145 Alpha virt. eigenvalues -- 2.63802 2.63958 2.65590 2.69571 2.70109 Alpha virt. eigenvalues -- 2.72219 2.74333 2.78158 2.78764 2.85065 Alpha virt. eigenvalues -- 2.85940 2.89512 2.92095 2.94691 2.98006 Alpha virt. eigenvalues -- 3.01213 3.05004 3.09322 3.20480 3.24044 Alpha virt. eigenvalues -- 3.26831 3.28624 3.31905 3.34856 3.35771 Alpha virt. eigenvalues -- 3.45239 3.48115 3.49560 3.54841 3.85537 Alpha virt. eigenvalues -- 3.88216 4.13244 4.15911 4.17330 4.33604 Alpha virt. eigenvalues -- 4.35616 4.42231 4.55589 4.56547 4.68847 Alpha virt. eigenvalues -- 4.87879 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.859267 0.540183 -0.028704 -0.038077 -0.014763 0.491017 2 C 0.540183 4.849533 0.505726 -0.026982 -0.041011 -0.031625 3 C -0.028704 0.505726 4.954859 0.517947 -0.016913 -0.061828 4 C -0.038077 -0.026982 0.517947 4.811155 0.533127 -0.043682 5 C -0.014763 -0.041011 -0.016913 0.533127 4.725465 0.490454 6 C 0.491017 -0.031625 -0.061828 -0.043682 0.490454 5.025587 7 C -0.000341 0.007028 -0.065386 0.351085 -0.062298 0.010547 8 C 0.000041 -0.000208 0.003064 -0.026206 -0.009165 -0.000582 9 C -0.000245 0.000011 0.000151 -0.018239 -0.025753 0.005145 10 C 0.007173 -0.000082 0.009575 -0.026243 0.361087 -0.070024 11 O -0.000055 0.000010 -0.000168 -0.010473 -0.019958 0.001030 12 H 0.368549 -0.039236 0.004159 0.001063 0.002771 -0.034721 13 H -0.040184 0.368609 -0.036351 0.003650 0.000960 0.004380 14 H 0.004515 -0.043366 0.366953 -0.039282 0.005033 0.000650 15 H -0.042275 0.004392 0.000594 0.004739 -0.039741 0.366963 16 H 0.000014 0.000146 -0.006235 -0.032402 0.003889 -0.000166 17 H 0.000048 -0.000245 -0.001187 -0.029456 -0.004004 -0.000184 18 H -0.000009 -0.000010 0.000181 -0.002048 0.001233 -0.000014 19 H 0.000000 0.000003 -0.000119 0.003327 0.000690 0.000009 20 H 0.000001 0.000000 0.000000 0.000157 0.001016 -0.000043 21 H 0.000143 0.000012 -0.000207 0.004678 -0.043237 -0.006297 7 8 9 10 11 12 1 C -0.000341 0.000041 -0.000245 0.007173 -0.000055 0.368549 2 C 0.007028 -0.000208 0.000011 -0.000082 0.000010 -0.039236 3 C -0.065386 0.003064 0.000151 0.009575 -0.000168 0.004159 4 C 0.351085 -0.026206 -0.018239 -0.026243 -0.010473 0.001063 5 C -0.062298 -0.009165 -0.025753 0.361087 -0.019958 0.002771 6 C 0.010547 -0.000582 0.005145 -0.070024 0.001030 -0.034721 7 C 5.063731 0.325466 -0.032039 -0.034819 0.011558 0.000010 8 C 0.325466 4.993540 0.366410 -0.018051 -0.052029 0.000000 9 C -0.032039 0.366410 4.848987 0.294575 0.154171 0.000002 10 C -0.034819 -0.018051 0.294575 5.007431 0.102328 -0.000167 11 O 0.011558 -0.052029 0.154171 0.102328 8.345993 0.000000 12 H 0.000010 0.000000 0.000002 -0.000167 0.000000 0.610253 13 H -0.000163 0.000002 0.000000 0.000007 0.000000 -0.005488 14 H -0.009386 0.000141 0.000008 -0.000172 -0.000001 -0.000185 15 H -0.000154 -0.000011 0.000152 -0.008779 0.000074 -0.005205 16 H 0.369030 -0.029635 0.004216 0.000397 0.000362 0.000000 17 H 0.373071 -0.035571 -0.008465 -0.000162 0.009287 0.000000 18 H -0.032250 0.365357 -0.031894 -0.005800 0.003635 0.000000 19 H -0.030152 0.374432 -0.031949 0.004153 -0.001548 0.000000 20 H 0.005022 -0.054073 0.382228 -0.024089 -0.027512 0.000000 21 H 0.000548 0.000622 -0.029606 0.379015 -0.026469 -0.000007 13 14 15 16 17 18 1 C -0.040184 0.004515 -0.042275 0.000014 0.000048 -0.000009 2 C 0.368609 -0.043366 0.004392 0.000146 -0.000245 -0.000010 3 C -0.036351 0.366953 0.000594 -0.006235 -0.001187 0.000181 4 C 0.003650 -0.039282 0.004739 -0.032402 -0.029456 -0.002048 5 C 0.000960 0.005033 -0.039741 0.003889 -0.004004 0.001233 6 C 0.004380 0.000650 0.366963 -0.000166 -0.000184 -0.000014 7 C -0.000163 -0.009386 -0.000154 0.369030 0.373071 -0.032250 8 C 0.000002 0.000141 -0.000011 -0.029635 -0.035571 0.365357 9 C 0.000000 0.000008 0.000152 0.004216 -0.008465 -0.031894 10 C 0.000007 -0.000172 -0.008779 0.000397 -0.000162 -0.005800 11 O 0.000000 -0.000001 0.000074 0.000362 0.009287 0.003635 12 H -0.005488 -0.000185 -0.005205 0.000000 0.000000 0.000000 13 H 0.612640 -0.005606 -0.000187 -0.000008 0.000003 0.000000 14 H -0.005606 0.621558 0.000019 0.005809 0.000414 -0.000002 15 H -0.000187 0.000019 0.615357 0.000003 0.000002 0.000002 16 H -0.000008 0.005809 0.000003 0.615335 -0.032573 -0.004503 17 H 0.000003 0.000414 0.000002 -0.032573 0.594117 0.005785 18 H 0.000000 -0.000002 0.000002 -0.004503 0.005785 0.617560 19 H 0.000000 -0.000007 0.000000 -0.001146 -0.005275 -0.035336 20 H 0.000000 0.000000 -0.000001 -0.000103 0.000169 0.001744 21 H 0.000000 0.000002 0.006346 0.000017 0.000045 0.000230 19 20 21 1 C 0.000000 0.000001 0.000143 2 C 0.000003 0.000000 0.000012 3 C -0.000119 0.000000 -0.000207 4 C 0.003327 0.000157 0.004678 5 C 0.000690 0.001016 -0.043237 6 C 0.000009 -0.000043 -0.006297 7 C -0.030152 0.005022 0.000548 8 C 0.374432 -0.054073 0.000622 9 C -0.031949 0.382228 -0.029606 10 C 0.004153 -0.024089 0.379015 11 O -0.001548 -0.027512 -0.026469 12 H 0.000000 0.000000 -0.000007 13 H 0.000000 0.000000 0.000000 14 H -0.000007 0.000000 0.000002 15 H 0.000000 -0.000001 0.006346 16 H -0.001146 -0.000103 0.000017 17 H -0.005275 0.000169 0.000045 18 H -0.035336 0.001744 0.000230 19 H 0.611830 -0.003239 -0.000118 20 H -0.003239 0.608867 -0.002022 21 H -0.000118 -0.002022 0.609326 Mulliken charges: 1 1 C -0.106296 2 C -0.092885 3 C -0.146111 4 C 0.062162 5 C 0.151118 6 C -0.146616 7 C -0.250110 8 C -0.203541 9 C 0.122134 10 C 0.022648 11 O -0.490235 12 H 0.098202 13 H 0.097736 14 H 0.092904 15 H 0.097711 16 H 0.107553 17 H 0.134182 18 H 0.116139 19 H 0.114448 20 H 0.111879 21 H 0.106978 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008095 2 C 0.004850 3 C -0.053207 4 C 0.062162 5 C 0.151118 6 C -0.048905 7 C -0.008374 8 C 0.027046 9 C 0.234013 10 C 0.129626 11 O -0.490235 APT charges: 1 1 C -0.049357 2 C -0.011097 3 C -0.052389 4 C 0.046432 5 C -0.043839 6 C -0.019226 7 C 0.129868 8 C 0.083629 9 C 0.418484 10 C 0.417396 11 O -0.718083 12 H 0.016701 13 H 0.015554 14 H 0.016320 15 H 0.021473 16 H -0.040144 17 H -0.039938 18 H -0.034399 19 H -0.050385 20 H -0.063707 21 H -0.043293 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.032656 2 C 0.004457 3 C -0.036069 4 C 0.046432 5 C -0.043839 6 C 0.002247 7 C 0.049786 8 C -0.001155 9 C 0.354777 10 C 0.374103 11 O -0.718083 Electronic spatial extent (au): = 1575.4151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4316 Y= 0.7525 Z= -2.0795 Tot= 2.2532 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.4381 YY= -57.6465 ZZ= -67.7456 XY= -2.1761 XZ= 4.6020 YZ= 2.7743 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1719 YY= 3.9635 ZZ= -6.1355 XY= -2.1761 XZ= 4.6020 YZ= 2.7743 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9395 YYY= -5.3618 ZZZ= 1.1869 XYY= 1.4112 XXY= 3.9087 XXZ= -10.9445 XZZ= -6.1061 YZZ= 1.6539 YYZ= -1.9676 XYZ= -3.5755 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1283.3543 YYYY= -541.5349 ZZZZ= -139.7999 XXXY= -4.2611 XXXZ= 17.1924 YYYX= 6.6266 YYYZ= 4.7901 ZZZX= -0.8629 ZZZY= -2.2735 XXYY= -310.5660 XXZZ= -273.8785 YYZZ= -125.9022 XXYZ= 14.3041 YYXZ= 2.6360 ZZXY= -2.3232 N-N= 5.842111396666D+02 E-N=-2.241964082608D+03 KE= 4.579291240370D+02 Exact polarizability: 165.646 -4.398 136.389 0.876 6.060 66.068 Approx polarizability: 198.486 -3.883 175.492 -4.228 7.144 89.054 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5121 -1.7986 0.0001 0.0007 0.0007 12.2849 Low frequencies --- 122.7184 143.9383 268.7308 Diagonal vibrational polarizability: 8.0615999 6.1802616 7.6137669 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), Dipole strengths (10**-40 esu**2-cm**2), Rotational strengths (10**-44 esu**2-cm**2), E-M angle = Angle between electric and magnetic dipole transition moments (deg), and normal coordinates: 1 2 3 A A A Frequencies -- 122.7120 143.9325 268.7300 Red. masses -- 4.0306 3.4339 2.7083 Frc consts -- 0.0358 0.0419 0.1152 IR Inten -- 1.3940 1.9717 6.4953 Dip. str. -- 45.3189 54.6496 96.4249 Rot. str. -- 6.1855 13.4322 -2.7213 E-M angle -- 70.0824 51.9287 93.4572 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.13 -0.01 0.02 -0.16 -0.01 -0.01 -0.12 2 6 0.01 -0.04 0.20 -0.02 0.00 0.10 0.04 -0.03 -0.01 3 6 0.01 -0.01 0.03 -0.02 -0.02 0.20 0.07 0.00 0.11 4 6 0.00 0.02 -0.16 -0.02 -0.02 0.08 0.03 0.05 0.06 5 6 -0.01 0.02 -0.20 -0.01 -0.01 -0.02 0.00 0.05 0.12 6 6 -0.01 0.00 -0.09 -0.01 0.01 -0.19 -0.02 0.03 0.02 7 6 0.02 0.05 -0.16 -0.03 -0.01 -0.07 0.05 0.13 -0.16 8 6 -0.13 0.00 0.08 0.07 -0.07 -0.17 -0.07 -0.02 0.06 9 6 -0.07 0.00 0.13 0.00 -0.04 0.04 0.01 -0.04 -0.01 10 6 -0.01 0.02 -0.11 -0.01 -0.02 0.10 0.03 0.00 0.04 11 8 0.18 -0.02 0.08 0.04 0.14 0.10 -0.10 -0.14 -0.03 12 1 0.00 -0.05 0.25 -0.01 0.05 -0.30 -0.03 -0.03 -0.27 13 1 0.02 -0.06 0.39 -0.02 0.00 0.18 0.05 -0.05 -0.05 14 1 0.02 -0.02 0.09 -0.02 -0.04 0.34 0.11 -0.01 0.13 15 1 -0.02 0.01 -0.12 0.00 0.03 -0.32 -0.06 0.03 -0.01 16 1 0.01 0.02 -0.31 0.00 -0.03 -0.12 0.08 0.04 -0.51 17 1 0.16 0.21 -0.11 -0.15 0.06 -0.10 0.10 0.51 -0.13 18 1 -0.34 -0.02 0.04 0.24 -0.24 -0.16 -0.28 0.01 0.02 19 1 -0.10 -0.01 0.24 0.06 0.00 -0.39 -0.06 -0.08 0.22 20 1 -0.16 -0.01 0.28 -0.04 -0.08 0.13 0.09 -0.05 -0.14 21 1 -0.04 0.02 -0.14 -0.03 -0.06 0.24 0.10 0.03 -0.04 4 5 6 A A A Frequencies -- 332.4468 348.0620 371.2082 Red. masses -- 3.0750 3.8517 3.6613 Frc consts -- 0.2002 0.2749 0.2972 IR Inten -- 2.9213 2.7966 4.7161 Dip. str. -- 35.0558 32.0545 50.6840 Rot. str. -- 18.7116 -13.5297 -6.9301 E-M angle -- 51.9118 117.8724 111.9890 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.04 -0.03 0.03 0.05 -0.04 0.04 0.12 0.03 2 6 0.04 0.04 0.09 -0.08 0.06 -0.12 0.01 0.12 0.05 3 6 0.00 -0.02 -0.02 -0.13 -0.07 0.13 -0.05 0.01 -0.07 4 6 0.02 -0.08 -0.09 -0.07 -0.15 0.10 0.02 -0.11 -0.03 5 6 0.05 -0.08 0.01 0.01 -0.15 0.03 -0.04 -0.12 -0.01 6 6 0.11 -0.02 -0.07 0.08 -0.09 0.16 0.07 0.01 -0.07 7 6 0.02 -0.09 -0.03 0.02 0.02 -0.07 0.15 0.02 -0.05 8 6 -0.12 0.02 0.08 -0.05 0.10 0.01 0.15 0.05 0.01 9 6 0.01 -0.01 -0.10 0.02 0.09 0.00 -0.08 0.08 0.12 10 6 -0.01 -0.01 0.12 -0.01 -0.04 -0.12 -0.13 -0.06 0.00 11 8 -0.14 0.17 -0.03 0.16 0.09 -0.03 -0.16 -0.14 0.04 12 1 0.11 0.08 -0.04 0.08 0.14 -0.15 0.06 0.16 0.07 13 1 0.02 0.07 0.21 -0.13 0.17 -0.31 -0.01 0.17 0.12 14 1 -0.07 -0.02 0.00 -0.22 -0.07 0.18 -0.19 0.02 -0.12 15 1 0.18 -0.02 -0.11 0.17 -0.11 0.24 0.21 0.01 -0.14 16 1 0.03 -0.08 0.01 0.22 -0.06 -0.27 0.28 -0.04 -0.18 17 1 0.12 -0.13 0.00 0.00 0.29 -0.07 0.17 0.19 -0.03 18 1 -0.43 0.31 0.08 -0.18 0.16 -0.01 0.31 -0.19 0.00 19 1 -0.11 -0.13 0.48 -0.04 0.05 0.14 0.22 0.25 -0.21 20 1 0.07 -0.06 -0.17 -0.07 0.11 0.12 -0.12 0.22 0.05 21 1 -0.07 -0.05 0.28 -0.15 -0.03 -0.16 -0.20 -0.03 -0.13 7 8 9 A A A Frequencies -- 424.6281 488.7254 525.4022 Red. masses -- 3.5395 3.9095 3.6434 Frc consts -- 0.3760 0.5502 0.5926 IR Inten -- 0.5417 3.9445 3.1108 Dip. str. -- 5.0890 32.1983 23.6208 Rot. str. -- -0.5984 1.6696 0.5987 E-M angle -- 100.7468 72.6158 85.2597 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 -0.07 0.15 -0.04 0.13 -0.07 0.03 0.16 2 6 0.13 0.03 -0.08 0.12 -0.02 -0.05 0.02 0.06 -0.16 3 6 0.12 0.00 0.17 0.07 -0.05 -0.08 0.04 0.03 0.09 4 6 0.09 0.02 -0.10 0.01 -0.03 0.27 0.05 -0.01 0.11 5 6 0.01 0.03 -0.10 0.05 0.00 0.09 -0.07 0.03 -0.19 6 6 0.05 0.02 0.17 0.10 0.04 -0.13 -0.07 0.05 -0.06 7 6 -0.01 -0.13 -0.03 -0.11 -0.02 0.00 0.10 0.00 0.04 8 6 -0.06 -0.04 -0.04 -0.14 -0.02 -0.06 0.09 -0.14 0.10 9 6 -0.19 0.00 0.06 -0.16 0.01 0.04 -0.02 -0.13 -0.08 10 6 -0.08 0.07 -0.07 -0.04 0.09 -0.08 -0.04 -0.08 -0.01 11 8 -0.08 -0.01 0.02 -0.01 0.03 -0.01 -0.03 0.11 -0.02 12 1 0.04 0.00 -0.14 0.13 -0.08 0.17 -0.10 -0.03 0.37 13 1 0.13 0.02 -0.16 0.09 0.05 -0.21 0.05 0.02 -0.34 14 1 0.12 -0.02 0.42 0.09 -0.02 -0.39 0.00 0.03 0.15 15 1 0.08 -0.01 0.41 0.08 0.07 -0.43 -0.04 0.04 0.01 16 1 -0.14 -0.05 0.20 -0.05 -0.06 -0.15 0.10 -0.08 -0.32 17 1 0.01 -0.39 -0.03 -0.26 0.19 -0.04 0.15 0.37 0.06 18 1 -0.01 -0.17 -0.06 -0.09 -0.13 -0.07 0.01 0.03 0.11 19 1 0.02 0.12 -0.10 -0.09 0.09 -0.13 0.08 -0.20 0.22 20 1 -0.22 -0.01 0.11 -0.17 -0.05 0.11 -0.08 -0.06 -0.04 21 1 -0.08 0.07 -0.06 -0.06 0.10 -0.14 -0.01 -0.14 0.23 10 11 12 A A A Frequencies -- 568.4586 618.6524 655.1505 Red. masses -- 4.5269 5.0598 3.0887 Frc consts -- 0.8619 1.1410 0.7811 IR Inten -- 5.2942 16.0323 6.9016 Dip. str. -- 37.1541 103.3849 42.0258 Rot. str. -- -4.5434 -11.8479 -9.4644 E-M angle -- 101.5665 119.6410 108.5264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.09 -0.04 0.07 0.06 -0.14 0.04 -0.04 -0.11 2 6 -0.01 0.07 0.11 0.21 -0.01 0.14 -0.10 -0.04 0.10 3 6 0.06 0.16 -0.06 0.05 -0.16 -0.13 -0.05 0.06 -0.08 4 6 0.15 -0.05 0.08 -0.07 0.00 -0.01 -0.01 0.03 0.01 5 6 -0.03 -0.02 0.21 -0.18 -0.01 0.06 0.09 0.02 -0.04 6 6 -0.14 -0.04 0.03 -0.04 0.22 0.14 0.07 -0.10 0.08 7 6 0.15 -0.21 -0.08 -0.03 0.10 0.10 -0.01 0.02 0.09 8 6 0.01 -0.07 0.00 0.03 -0.04 0.04 0.04 -0.14 0.12 9 6 -0.09 -0.01 -0.03 -0.05 -0.06 -0.06 -0.09 -0.05 0.03 10 6 -0.03 0.06 -0.10 -0.12 -0.21 -0.07 0.05 0.11 -0.11 11 8 0.12 0.04 -0.04 0.10 0.07 -0.06 -0.06 0.10 -0.05 12 1 -0.22 0.10 -0.28 -0.08 -0.13 -0.31 0.12 0.08 -0.15 13 1 0.07 -0.11 0.04 0.17 0.07 0.29 -0.11 -0.03 0.23 14 1 -0.04 0.19 -0.32 0.02 -0.15 -0.19 0.01 0.05 -0.08 15 1 -0.09 -0.01 -0.23 0.02 0.21 0.15 0.02 -0.11 0.17 16 1 0.09 -0.19 -0.01 -0.07 0.09 -0.02 -0.04 -0.08 -0.36 17 1 0.12 -0.26 -0.09 0.02 0.18 0.11 0.15 0.43 0.14 18 1 -0.21 0.02 -0.03 0.12 0.08 0.07 0.36 -0.26 0.16 19 1 0.14 0.03 0.27 -0.04 -0.13 -0.02 0.03 -0.02 -0.22 20 1 -0.15 -0.05 0.11 -0.24 0.05 0.15 -0.05 -0.05 -0.05 21 1 0.01 0.06 -0.14 -0.12 -0.26 0.08 0.04 0.10 -0.03 13 14 15 A A A Frequencies -- 741.2194 763.5377 773.3864 Red. masses -- 3.9598 1.8085 2.5622 Frc consts -- 1.2818 0.6212 0.9029 IR Inten -- 9.3136 20.8274 32.8050 Dip. str. -- 50.1275 108.8207 169.2196 Rot. str. -- -14.5146 -49.8537 -14.1326 E-M angle -- 117.5732 124.5594 102.6054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.07 0.02 -0.03 0.09 0.00 0.00 -0.04 2 6 0.04 0.04 0.03 -0.02 -0.01 0.02 0.00 -0.02 0.13 3 6 0.12 0.21 -0.05 0.02 0.06 0.08 0.00 0.00 -0.03 4 6 0.10 0.04 0.10 0.01 0.06 -0.11 0.00 -0.01 0.15 5 6 0.04 -0.10 -0.10 0.01 -0.04 0.06 -0.01 0.03 -0.23 6 6 0.03 -0.23 0.00 0.02 -0.06 0.00 0.00 0.00 0.10 7 6 -0.08 0.13 0.07 -0.02 0.08 0.01 0.00 -0.01 -0.04 8 6 -0.08 0.10 -0.07 0.01 -0.01 0.03 0.03 0.01 -0.05 9 6 -0.05 -0.01 -0.05 -0.01 -0.02 0.03 0.10 0.01 0.03 10 6 -0.08 -0.16 0.08 -0.01 -0.10 -0.06 0.01 0.01 -0.03 11 8 0.04 -0.04 -0.02 -0.02 0.04 -0.02 -0.07 -0.01 0.09 12 1 0.03 0.11 0.22 0.03 0.09 -0.50 -0.02 0.04 -0.43 13 1 0.16 -0.20 0.26 -0.01 0.01 -0.51 -0.02 0.04 -0.37 14 1 0.16 0.21 0.05 0.06 0.08 -0.19 -0.02 0.05 -0.54 15 1 0.15 -0.27 0.30 0.03 -0.01 -0.49 -0.01 0.01 0.03 16 1 -0.04 0.12 0.05 -0.14 0.13 0.12 0.05 0.02 0.13 17 1 -0.19 0.19 0.03 0.07 -0.09 0.03 -0.18 -0.12 -0.10 18 1 -0.03 0.15 -0.05 0.05 -0.04 0.03 -0.25 0.08 -0.09 19 1 -0.14 0.03 -0.11 -0.04 -0.07 -0.05 0.02 -0.12 0.22 20 1 -0.17 0.02 0.12 -0.09 0.07 0.08 0.13 0.03 -0.04 21 1 -0.11 -0.19 0.18 -0.06 -0.12 0.05 -0.03 0.02 -0.06 16 17 18 A A A Frequencies -- 793.9661 808.6827 877.8743 Red. masses -- 2.9732 2.3858 2.4626 Frc consts -- 1.1043 0.9193 1.1182 IR Inten -- 8.9312 20.2158 26.6297 Dip. str. -- 44.8760 99.7285 121.0157 Rot. str. -- 30.9873 5.8358 -2.7288 E-M angle -- 38.5630 83.2500 91.9648 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.03 -0.12 0.08 0.04 -0.08 0.04 -0.03 2 6 -0.07 -0.03 0.06 0.15 0.07 0.02 0.03 0.01 0.04 3 6 -0.04 -0.02 0.02 0.05 -0.06 0.01 0.00 -0.07 0.06 4 6 0.00 -0.01 -0.01 0.01 -0.08 -0.07 0.00 -0.03 0.00 5 6 0.02 0.06 -0.08 -0.02 -0.06 -0.04 0.02 0.01 -0.01 6 6 0.02 0.03 0.03 -0.05 -0.06 0.01 -0.03 0.02 -0.06 7 6 0.07 -0.04 0.03 -0.09 -0.02 0.07 0.03 0.02 -0.02 8 6 -0.02 0.08 -0.01 -0.10 0.00 0.03 -0.07 0.06 0.02 9 6 -0.18 -0.04 -0.15 0.08 0.04 -0.04 -0.04 -0.01 0.17 10 6 -0.04 0.07 0.21 0.02 0.10 0.04 0.16 -0.06 0.01 11 8 0.11 -0.09 -0.05 0.02 -0.01 0.04 -0.03 0.04 -0.16 12 1 0.06 0.04 -0.36 -0.18 0.02 -0.23 -0.11 -0.04 0.23 13 1 -0.12 0.09 -0.36 0.18 0.00 -0.21 0.03 0.02 -0.27 14 1 -0.03 0.00 -0.24 -0.09 -0.04 -0.04 -0.08 -0.01 -0.45 15 1 -0.05 0.05 -0.08 0.07 -0.05 -0.12 0.00 -0.03 0.44 16 1 0.16 -0.08 -0.11 -0.01 -0.10 -0.25 0.11 0.04 0.15 17 1 0.17 0.13 0.07 0.07 0.29 0.12 0.05 -0.10 -0.01 18 1 0.19 0.16 0.04 0.31 -0.12 0.09 0.03 -0.23 -0.01 19 1 0.08 0.30 -0.10 -0.19 0.01 -0.37 -0.03 0.21 -0.17 20 1 -0.20 -0.14 -0.01 0.30 -0.13 -0.23 0.01 -0.04 0.09 21 1 0.16 0.01 0.35 -0.05 0.16 -0.16 0.23 -0.13 0.27 19 20 21 A A A Frequencies -- 890.1360 911.3726 954.1305 Red. masses -- 1.7550 3.2243 1.3765 Frc consts -- 0.8193 1.5779 0.7383 IR Inten -- 6.4036 11.7596 2.1788 Dip. str. -- 28.6995 51.4760 9.1098 Rot. str. -- 15.0732 -25.4679 1.2585 E-M angle -- 52.1554 110.7722 61.5567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.05 0.02 -0.04 0.04 0.00 0.00 -0.07 2 6 0.01 0.02 -0.04 0.00 -0.03 -0.01 -0.01 0.00 -0.06 3 6 -0.01 -0.04 -0.10 0.02 0.08 -0.06 0.00 0.00 0.09 4 6 0.01 -0.03 0.04 -0.01 0.01 0.04 0.00 0.00 -0.01 5 6 0.02 0.01 -0.05 0.00 0.03 -0.07 0.00 0.00 -0.03 6 6 -0.01 -0.01 0.09 -0.01 0.06 0.05 0.00 0.00 0.11 7 6 0.06 0.05 0.03 -0.13 -0.19 -0.07 -0.01 -0.02 -0.01 8 6 -0.05 0.05 -0.05 0.03 0.00 0.08 -0.02 0.02 0.02 9 6 -0.04 -0.07 0.06 0.07 0.18 0.10 0.01 0.00 -0.01 10 6 0.09 0.00 -0.03 0.01 -0.12 0.12 0.00 -0.02 0.01 11 8 -0.03 0.01 -0.02 0.01 0.00 -0.15 0.00 0.00 0.00 12 1 -0.07 0.04 -0.30 -0.03 -0.06 -0.29 0.01 -0.06 0.41 13 1 0.02 -0.02 0.31 0.03 -0.09 0.08 0.01 -0.05 0.35 14 1 -0.04 -0.10 0.53 0.09 0.04 0.34 -0.01 0.06 -0.52 15 1 -0.01 0.06 -0.52 -0.08 0.09 -0.20 -0.03 0.08 -0.60 16 1 0.19 0.05 0.14 -0.17 -0.26 -0.38 -0.01 -0.02 -0.02 17 1 -0.02 -0.02 0.00 -0.15 0.15 -0.07 0.07 -0.01 0.01 18 1 -0.08 -0.01 -0.07 0.09 -0.13 0.07 0.09 -0.01 0.03 19 1 -0.02 0.09 -0.03 0.08 0.13 0.01 -0.02 0.05 -0.08 20 1 0.01 -0.15 0.04 -0.03 0.38 0.09 0.03 0.00 -0.03 21 1 0.18 -0.06 0.20 -0.06 -0.11 0.08 -0.01 -0.03 0.05 22 23 24 A A A Frequencies -- 955.9848 993.0777 995.5468 Red. masses -- 2.9261 1.3054 1.8212 Frc consts -- 1.5756 0.7585 1.0635 IR Inten -- 17.1491 1.1111 10.3646 Dip. str. -- 71.5645 4.4635 41.5334 Rot. str. -- 15.5857 -0.1200 -4.2518 E-M angle -- 62.1533 92.9533 99.5610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.01 -0.01 0.01 -0.09 -0.04 0.01 0.03 2 6 0.08 0.06 -0.02 0.02 0.00 0.10 0.05 0.03 -0.04 3 6 -0.02 -0.12 0.00 0.00 -0.01 -0.05 0.00 -0.04 0.04 4 6 -0.04 0.01 0.02 -0.01 0.00 -0.02 -0.04 0.01 -0.05 5 6 0.02 -0.01 -0.04 0.01 0.01 0.02 0.04 0.03 0.03 6 6 0.00 -0.14 0.01 0.00 -0.02 0.04 -0.01 -0.04 -0.03 7 6 -0.05 0.12 -0.07 -0.03 -0.02 0.01 -0.10 -0.07 0.02 8 6 0.14 -0.13 0.06 0.03 0.02 -0.01 0.11 0.08 -0.04 9 6 -0.07 0.05 0.00 -0.01 -0.01 0.00 -0.03 -0.04 0.00 10 6 -0.02 0.13 0.12 0.02 0.01 -0.02 0.07 0.01 -0.07 11 8 0.05 -0.03 -0.10 -0.01 -0.01 0.01 -0.04 -0.02 0.06 12 1 -0.02 0.10 0.01 0.00 -0.06 0.56 -0.06 0.00 -0.18 13 1 0.06 0.09 0.13 0.00 0.06 -0.60 0.08 -0.02 0.21 14 1 -0.11 -0.11 -0.06 0.00 -0.04 0.34 -0.05 -0.01 -0.23 15 1 0.09 -0.13 -0.16 -0.01 0.02 -0.31 0.00 -0.06 0.13 16 1 -0.34 0.24 0.22 -0.03 -0.04 -0.08 -0.07 -0.14 -0.27 17 1 -0.26 -0.25 -0.13 -0.05 0.06 0.00 -0.14 0.23 0.01 18 1 -0.23 -0.18 -0.01 0.00 0.13 0.00 0.04 0.48 0.01 19 1 0.18 -0.17 0.30 0.05 0.00 0.08 0.16 0.04 0.25 20 1 -0.15 0.23 -0.01 -0.08 0.04 0.07 -0.25 0.09 0.26 21 1 0.02 0.13 0.11 0.07 -0.02 0.09 0.26 -0.08 0.26 25 26 27 A A A Frequencies -- 1053.2737 1067.9899 1086.1517 Red. masses -- 1.9875 2.3901 1.3622 Frc consts -- 1.2991 1.6062 0.9468 IR Inten -- 3.3047 6.5409 5.6329 Dip. str. -- 12.5171 24.4331 20.6894 Rot. str. -- -5.4985 1.1938 -6.5031 E-M angle -- 103.9479 83.1841 135.7271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.13 -0.15 -0.02 -0.01 0.02 0.00 2 6 -0.05 -0.02 0.00 0.14 0.12 0.01 -0.01 -0.03 0.00 3 6 0.02 -0.02 0.02 -0.08 0.12 0.02 0.02 0.00 0.01 4 6 0.02 -0.02 -0.07 -0.04 -0.01 -0.02 -0.02 0.03 -0.03 5 6 0.02 0.02 0.00 -0.05 0.01 0.00 -0.01 -0.02 -0.01 6 6 0.02 0.03 0.01 -0.09 -0.08 0.00 0.02 0.01 0.01 7 6 0.04 0.00 0.16 0.03 0.00 0.05 -0.02 -0.01 0.04 8 6 -0.03 -0.09 -0.15 0.01 -0.01 -0.05 0.06 0.02 -0.04 9 6 0.03 0.07 0.05 0.00 -0.01 0.05 -0.06 -0.05 0.08 10 6 -0.01 0.02 0.06 0.01 0.01 0.02 0.00 -0.03 0.05 11 8 -0.01 -0.02 -0.06 0.01 0.01 -0.04 0.02 0.03 -0.04 12 1 0.00 0.06 0.03 0.01 -0.35 -0.03 0.00 0.05 0.01 13 1 -0.04 -0.05 0.00 0.06 0.32 0.02 0.01 -0.09 -0.02 14 1 0.08 -0.02 -0.12 -0.49 0.16 0.00 0.12 -0.01 -0.04 15 1 0.05 0.04 -0.06 -0.51 -0.06 -0.02 0.12 0.01 -0.04 16 1 0.28 -0.10 -0.09 0.17 -0.03 0.01 -0.07 -0.02 -0.09 17 1 -0.02 0.29 0.14 -0.03 0.08 0.03 -0.17 0.13 0.00 18 1 -0.31 0.03 -0.18 -0.13 0.00 -0.07 -0.11 0.15 -0.05 19 1 -0.19 -0.47 0.09 0.02 -0.05 0.09 0.26 0.24 0.25 20 1 -0.23 0.19 0.38 0.11 -0.13 -0.03 0.35 -0.44 -0.25 21 1 -0.03 0.10 -0.21 -0.01 0.04 -0.08 -0.21 0.10 -0.44 28 29 30 A A A Frequencies -- 1123.2707 1144.7545 1194.7120 Red. masses -- 1.4268 1.6059 1.1071 Frc consts -- 1.0607 1.2399 0.9310 IR Inten -- 0.4684 2.3802 0.0808 Dip. str. -- 1.6636 8.2948 0.2698 Rot. str. -- -3.7303 4.2346 -0.3600 E-M angle -- 138.1176 70.8186 175.7665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.04 0.04 0.00 0.04 0.05 0.00 2 6 0.02 0.03 0.00 -0.02 0.04 0.00 0.03 -0.05 -0.01 3 6 -0.01 -0.06 -0.01 0.04 -0.09 -0.01 -0.03 0.00 0.00 4 6 0.00 0.05 0.04 0.00 0.08 0.00 0.00 -0.01 0.00 5 6 0.04 0.06 -0.01 -0.03 0.06 0.01 -0.01 0.00 0.00 6 6 -0.03 -0.06 0.00 -0.06 -0.10 -0.01 -0.03 0.01 0.00 7 6 0.01 -0.01 -0.05 0.02 -0.05 0.03 0.00 0.00 0.00 8 6 -0.03 0.02 0.02 -0.03 0.00 -0.03 0.00 0.00 0.00 9 6 0.03 -0.05 -0.03 0.01 0.04 0.03 0.00 0.00 0.01 10 6 0.02 -0.06 0.06 -0.04 -0.04 -0.04 0.00 0.01 0.00 11 8 -0.03 0.03 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 12 1 0.06 0.11 0.01 0.30 0.41 0.03 0.36 0.51 0.04 13 1 -0.06 0.19 0.03 -0.20 0.40 0.05 0.27 -0.55 -0.07 14 1 0.02 -0.07 0.03 0.36 -0.12 -0.04 -0.32 0.02 0.02 15 1 -0.19 -0.04 -0.02 -0.29 -0.09 0.00 -0.33 0.03 0.01 16 1 -0.10 0.02 0.00 0.03 -0.08 -0.09 -0.01 0.00 0.00 17 1 0.22 -0.11 0.01 0.01 0.08 0.03 0.01 0.00 0.00 18 1 0.21 0.16 0.09 -0.09 -0.09 -0.05 0.01 0.02 0.00 19 1 -0.01 0.08 -0.08 0.01 0.05 0.01 -0.01 -0.02 0.00 20 1 -0.26 -0.04 0.43 0.20 0.00 -0.24 0.00 -0.01 0.02 21 1 -0.04 0.13 -0.66 -0.04 -0.13 0.30 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 1201.0643 1224.1300 1231.3361 Red. masses -- 1.6617 1.7325 1.7959 Frc consts -- 1.4123 1.5296 1.6043 IR Inten -- 6.4840 4.7316 3.7940 Dip. str. -- 21.5370 15.4202 12.2920 Rot. str. -- 36.3120 -3.0226 8.4734 E-M angle -- 18.7386 102.4382 41.2768 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.04 0.01 0.00 -0.02 0.00 0.00 2 6 -0.06 0.00 0.00 0.05 -0.01 0.00 -0.04 -0.01 0.00 3 6 0.03 0.01 -0.01 -0.08 -0.03 -0.01 -0.01 -0.05 0.00 4 6 0.12 -0.08 0.03 -0.05 0.12 0.05 0.17 -0.04 -0.03 5 6 -0.08 -0.06 -0.01 0.08 0.05 0.00 0.12 -0.01 0.00 6 6 -0.04 0.03 0.00 0.04 -0.03 -0.01 -0.02 0.06 0.01 7 6 -0.04 0.04 -0.03 0.06 -0.03 0.01 0.00 0.04 0.06 8 6 0.02 0.01 -0.04 -0.03 -0.05 -0.08 -0.02 -0.01 -0.01 9 6 0.01 0.01 0.08 -0.02 0.07 0.03 -0.02 0.03 -0.05 10 6 0.00 0.07 0.00 -0.03 -0.04 -0.02 0.02 -0.06 -0.01 11 8 0.00 -0.02 -0.05 0.01 -0.02 0.01 -0.01 0.00 0.04 12 1 0.09 0.06 0.00 -0.18 -0.18 -0.02 -0.10 -0.10 -0.01 13 1 -0.16 0.20 0.03 0.13 -0.17 -0.01 -0.14 0.18 0.02 14 1 -0.02 0.00 0.02 -0.29 -0.02 0.03 -0.40 -0.03 -0.01 15 1 -0.03 0.03 0.02 0.21 -0.04 0.00 -0.36 0.09 0.02 16 1 -0.49 0.11 -0.09 -0.28 0.01 -0.11 -0.49 0.10 -0.14 17 1 0.30 -0.08 0.07 0.60 -0.08 0.17 -0.22 0.10 0.00 18 1 0.23 0.47 0.08 0.04 0.22 -0.02 -0.20 -0.19 -0.08 19 1 -0.14 -0.27 0.00 -0.01 -0.05 0.03 0.15 0.27 0.03 20 1 0.11 -0.25 0.15 0.15 0.00 -0.18 -0.03 0.13 -0.12 21 1 0.03 0.03 0.16 -0.25 -0.09 0.17 -0.08 -0.06 -0.04 34 35 36 A A A Frequencies -- 1251.0137 1283.6896 1310.5157 Red. masses -- 1.4993 1.3269 1.5306 Frc consts -- 1.3825 1.2882 1.5488 IR Inten -- 4.7334 3.8502 10.2144 Dip. str. -- 15.0946 11.9656 31.0942 Rot. str. -- -7.3338 -18.0649 12.4628 E-M angle -- 119.1072 148.7019 48.9382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.00 -0.03 0.00 0.02 0.04 0.00 2 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.02 0.01 0.00 3 6 0.01 -0.02 0.00 0.02 0.00 0.00 -0.02 0.05 0.00 4 6 0.01 -0.04 0.00 0.02 -0.03 0.00 -0.08 -0.05 0.02 5 6 0.14 0.03 0.00 -0.06 0.03 0.00 0.02 -0.13 -0.02 6 6 0.02 0.03 0.00 0.00 -0.02 0.00 -0.02 0.03 0.00 7 6 -0.06 0.01 -0.05 -0.02 0.00 0.00 -0.01 0.03 0.01 8 6 0.05 0.02 0.02 0.02 0.00 -0.02 0.00 -0.04 -0.04 9 6 -0.07 -0.03 0.04 -0.09 0.03 0.01 -0.03 0.02 -0.03 10 6 -0.03 -0.02 0.00 0.05 -0.07 0.03 0.08 0.02 0.01 11 8 0.02 0.00 0.00 0.01 0.03 0.04 -0.01 0.00 0.02 12 1 -0.10 -0.06 0.00 0.08 0.09 0.01 -0.06 -0.08 -0.01 13 1 -0.02 0.03 0.00 -0.01 0.02 0.00 0.07 -0.10 -0.01 14 1 0.10 -0.02 0.00 -0.11 0.01 0.01 0.61 0.01 -0.01 15 1 -0.44 0.08 0.02 0.16 -0.03 -0.02 -0.45 0.07 0.02 16 1 0.37 -0.03 0.14 -0.03 0.00 0.00 -0.14 0.05 -0.02 17 1 -0.03 -0.04 -0.04 0.16 -0.01 0.05 0.40 -0.06 0.14 18 1 0.16 0.25 0.08 -0.04 0.07 -0.02 -0.12 -0.02 -0.06 19 1 -0.24 -0.42 -0.07 -0.11 -0.19 -0.05 0.17 0.20 0.08 20 1 0.07 0.08 -0.31 0.01 0.37 -0.49 -0.09 0.19 -0.07 21 1 -0.36 -0.01 -0.01 0.59 0.01 -0.33 0.04 0.02 -0.02 37 38 39 A A A Frequencies -- 1349.8188 1363.5823 1380.2839 Red. masses -- 3.2923 1.8022 1.3646 Frc consts -- 3.5342 1.9743 1.5317 IR Inten -- 2.9440 1.0063 1.7713 Dip. str. -- 8.7011 2.9441 5.1194 Rot. str. -- 11.0566 -0.2929 6.9212 E-M angle -- 40.9230 91.1862 38.8396 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.13 0.01 0.03 0.03 0.00 0.00 0.03 0.00 2 6 0.07 -0.15 -0.02 0.02 -0.07 -0.01 0.01 0.02 0.00 3 6 -0.16 0.02 0.01 -0.03 0.00 0.00 -0.04 -0.01 0.00 4 6 0.08 0.18 0.00 0.07 0.05 0.02 -0.03 0.00 0.00 5 6 0.03 -0.18 -0.03 0.01 -0.03 0.00 0.03 0.00 0.00 6 6 -0.17 0.01 0.01 -0.07 0.01 0.00 0.03 -0.01 0.00 7 6 0.09 -0.04 -0.01 -0.13 -0.03 0.00 0.06 -0.03 0.01 8 6 -0.04 -0.01 0.02 0.09 0.12 0.00 0.06 0.10 0.03 9 6 -0.05 0.01 0.01 0.01 -0.10 0.00 -0.03 0.04 -0.02 10 6 0.08 0.01 0.02 -0.01 0.03 0.01 -0.05 -0.02 -0.01 11 8 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 12 1 -0.07 -0.11 -0.01 0.02 0.03 0.00 -0.11 -0.13 -0.01 13 1 -0.08 0.18 0.01 -0.09 0.15 0.02 0.08 -0.14 -0.02 14 1 0.13 0.00 -0.01 -0.12 0.01 0.02 0.22 -0.03 -0.01 15 1 0.22 -0.03 -0.01 0.19 -0.01 0.00 -0.19 0.00 0.00 16 1 0.08 -0.04 -0.02 0.16 -0.07 0.03 -0.34 0.00 -0.16 17 1 -0.53 0.06 -0.19 0.55 0.06 0.20 -0.10 -0.03 -0.04 18 1 0.26 0.28 0.12 -0.41 -0.46 -0.19 -0.16 -0.29 -0.07 19 1 -0.20 -0.23 -0.11 -0.04 -0.09 -0.03 -0.28 -0.39 -0.13 20 1 -0.07 0.20 -0.14 -0.08 0.06 -0.01 0.11 -0.39 0.13 21 1 0.02 0.04 -0.06 -0.17 0.05 -0.02 0.35 -0.02 -0.06 40 41 42 A A A Frequencies -- 1407.7482 1455.9866 1482.0397 Red. masses -- 1.6253 2.2195 1.1482 Frc consts -- 1.8977 2.7722 1.4859 IR Inten -- 9.2666 15.9985 7.6566 Dip. str. -- 26.2605 43.8358 20.6104 Rot. str. -- 0.1939 -23.5068 5.1147 E-M angle -- 89.6262 132.3805 34.8372 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 -0.07 -0.08 -0.01 -0.02 -0.02 0.00 2 6 0.01 -0.04 0.00 0.05 -0.04 -0.01 0.01 -0.01 0.00 3 6 -0.03 -0.01 0.00 0.05 0.04 0.00 0.02 0.01 0.00 4 6 0.06 0.02 0.00 -0.07 -0.01 0.01 -0.03 0.01 0.00 5 6 0.06 -0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.02 0.00 6 6 -0.02 0.00 0.00 -0.03 0.05 0.01 0.01 0.01 0.00 7 6 -0.10 0.04 -0.03 0.00 0.03 0.01 0.02 -0.06 -0.05 8 6 0.00 -0.09 0.01 0.05 -0.02 0.04 -0.01 0.01 -0.01 9 6 0.00 0.12 -0.02 -0.11 0.15 -0.09 -0.02 0.03 -0.02 10 6 -0.08 -0.04 -0.02 0.17 -0.05 -0.01 0.03 0.00 0.00 11 8 -0.01 0.00 0.01 -0.02 -0.02 0.05 0.00 0.00 0.01 12 1 -0.07 -0.07 -0.01 0.23 0.35 0.03 0.04 0.07 0.01 13 1 -0.04 0.05 0.01 -0.12 0.32 0.04 -0.03 0.07 0.01 14 1 -0.04 0.00 0.01 -0.14 0.07 0.01 -0.05 0.01 0.01 15 1 -0.07 0.01 0.00 0.17 0.04 0.00 -0.03 0.02 0.00 16 1 0.46 -0.02 0.19 0.11 -0.05 -0.19 -0.20 0.15 0.61 17 1 0.18 0.00 0.06 0.01 -0.26 0.00 0.07 0.64 0.00 18 1 0.07 0.04 0.05 -0.16 -0.04 -0.01 0.18 -0.15 0.00 19 1 0.18 0.14 0.14 -0.09 -0.17 -0.14 -0.01 -0.12 0.20 20 1 0.18 -0.43 0.18 0.02 -0.42 0.19 0.00 -0.07 0.03 21 1 0.56 -0.07 -0.01 -0.34 -0.05 0.04 -0.03 -0.01 0.01 43 44 45 A A A Frequencies -- 1492.3349 1508.3260 1535.6245 Red. masses -- 1.1185 2.6264 2.4886 Frc consts -- 1.4676 3.5205 3.4576 IR Inten -- 2.3214 5.4407 18.9423 Dip. str. -- 6.2056 14.3902 49.2103 Rot. str. -- 6.2494 26.1237 5.0765 E-M angle -- 52.2063 31.9084 75.2979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.13 0.07 0.00 -0.04 0.09 0.01 2 6 0.01 -0.02 0.00 -0.12 0.11 0.02 -0.04 -0.09 -0.01 3 6 0.01 0.01 0.00 0.02 -0.09 -0.01 0.17 -0.01 -0.01 4 6 -0.01 0.00 0.00 0.11 0.05 0.00 -0.08 0.15 0.02 5 6 0.02 -0.01 0.00 -0.15 0.04 0.01 -0.09 -0.14 -0.01 6 6 0.00 0.01 0.00 0.00 -0.08 -0.01 0.16 -0.01 -0.01 7 6 0.00 0.03 0.02 -0.05 0.00 -0.01 0.01 -0.03 0.00 8 6 -0.04 0.05 -0.05 0.01 0.00 0.00 0.01 0.01 0.01 9 6 0.00 -0.01 0.00 -0.07 0.08 -0.06 0.01 -0.02 0.01 10 6 -0.01 0.00 0.00 0.16 -0.04 0.00 0.00 0.04 0.01 11 8 0.00 0.00 0.00 -0.01 -0.01 0.03 0.00 0.00 -0.01 12 1 0.03 0.06 0.01 -0.22 -0.44 -0.04 -0.21 -0.13 -0.01 13 1 -0.03 0.08 0.01 0.16 -0.49 -0.06 -0.20 0.19 0.03 14 1 -0.03 0.02 0.00 -0.03 -0.10 -0.01 -0.56 0.05 0.03 15 1 0.00 0.02 0.00 -0.07 -0.09 -0.01 -0.57 0.05 0.02 16 1 0.04 -0.04 -0.24 0.20 -0.04 0.02 0.13 -0.07 -0.10 17 1 0.00 -0.24 0.00 0.03 -0.01 0.01 0.01 -0.09 0.00 18 1 0.52 -0.39 0.00 0.14 -0.17 0.00 -0.06 0.04 0.00 19 1 0.02 -0.17 0.63 -0.02 -0.14 0.19 -0.03 0.00 -0.09 20 1 -0.01 0.04 -0.04 -0.03 -0.16 0.07 -0.02 0.05 0.00 21 1 0.03 0.00 -0.02 -0.37 -0.03 0.02 0.17 0.04 -0.01 46 47 48 A A A Frequencies -- 1632.9256 1661.8286 3040.7376 Red. masses -- 6.0352 5.9470 1.0623 Frc consts -- 9.4815 9.6765 5.7872 IR Inten -- 0.9285 1.4336 38.8285 Dip. str. -- 2.2684 3.4415 50.9423 Rot. str. -- 0.4699 4.2522 -8.9540 E-M angle -- 78.4633 67.2060 97.0110 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.32 0.03 0.19 0.06 0.00 0.00 0.00 0.00 2 6 0.05 -0.33 -0.04 -0.18 0.10 0.02 0.00 0.00 0.00 3 6 0.04 0.15 0.01 0.33 -0.03 -0.01 0.00 0.00 0.00 4 6 -0.10 -0.28 -0.03 -0.25 -0.02 0.01 0.00 0.00 0.00 5 6 -0.05 0.29 0.04 0.25 -0.08 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.15 -0.02 -0.35 0.02 0.01 0.00 0.00 0.00 7 6 0.02 0.03 0.00 0.04 0.00 0.00 0.00 -0.01 0.01 8 6 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.02 0.03 -0.06 9 6 -0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 10 6 0.03 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.33 -0.29 -0.02 0.01 -0.23 -0.03 0.00 0.00 0.00 13 1 -0.28 0.32 0.04 -0.03 -0.25 -0.02 0.00 0.00 0.00 14 1 -0.07 0.17 0.02 -0.43 0.02 0.02 0.00 0.00 0.00 15 1 -0.07 -0.16 -0.02 0.46 -0.04 -0.02 0.00 0.00 0.00 16 1 -0.19 0.08 0.06 -0.11 0.02 -0.01 0.01 0.09 -0.02 17 1 0.01 0.03 0.00 0.02 -0.02 0.00 0.02 0.00 -0.05 18 1 0.02 -0.02 0.00 -0.02 0.00 -0.01 -0.17 -0.13 0.81 19 1 0.02 0.01 0.04 -0.01 -0.01 -0.02 0.44 -0.25 -0.13 20 1 0.01 -0.03 0.00 0.02 -0.02 -0.01 -0.06 -0.03 -0.04 21 1 -0.22 -0.04 0.01 0.14 -0.01 -0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3049.7202 3086.2372 3097.9068 Red. masses -- 1.0631 1.0997 1.1033 Frc consts -- 5.8256 6.1715 6.2384 IR Inten -- 23.0873 47.3832 33.4395 Dip. str. -- 30.2010 61.2495 43.0625 Rot. str. -- -6.6748 36.2103 -10.3221 E-M angle -- 101.0131 71.7851 95.3662 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 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.04 -0.06 0.01 0.03 -0.01 -0.02 -0.06 0.06 8 6 -0.01 0.00 0.01 -0.06 0.03 0.05 -0.02 0.00 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.10 0.47 -0.13 -0.06 -0.32 0.08 0.15 0.76 -0.18 17 1 -0.25 -0.03 0.81 0.00 0.00 0.01 0.15 0.00 -0.49 18 1 0.01 0.02 -0.08 0.08 0.08 -0.45 0.04 0.04 -0.23 19 1 0.11 -0.07 -0.03 0.68 -0.40 -0.18 0.16 -0.10 -0.04 20 1 0.00 0.00 0.00 -0.05 -0.03 -0.03 0.01 0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 52 53 54 A A A Frequencies -- 3119.1488 3134.7068 3172.5035 Red. masses -- 1.0876 1.0918 1.0869 Frc consts -- 6.2345 6.3207 6.4451 IR Inten -- 41.9512 64.0944 17.1738 Dip. str. -- 53.6557 81.5700 21.5959 Rot. str. -- 4.9516 1.5504 0.6201 E-M angle -- 83.6368 88.1860 88.7617 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 0.02 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.06 0.04 0.03 -0.03 -0.01 -0.02 0.00 0.00 0.00 10 6 0.00 -0.03 -0.01 0.00 -0.08 -0.02 0.00 0.00 0.00 11 8 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 -0.24 0.17 0.03 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.38 0.19 0.01 14 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.06 -0.73 -0.07 15 1 0.00 -0.01 0.00 -0.01 -0.04 0.00 -0.04 -0.43 -0.05 16 1 0.01 0.02 0.00 -0.01 -0.02 0.01 0.00 -0.02 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.01 0.01 -0.03 0.00 -0.01 0.02 0.00 0.00 0.00 19 1 -0.07 0.04 0.02 0.03 -0.02 -0.01 0.00 0.00 0.00 20 1 -0.71 -0.39 -0.43 0.29 0.15 0.17 0.00 0.00 0.00 21 1 0.01 0.36 0.10 0.03 0.89 0.23 0.00 -0.01 0.00 55 56 57 A A A Frequencies -- 3176.8676 3190.6075 3205.7176 Red. masses -- 1.0891 1.0921 1.0977 Frc consts -- 6.4761 6.5502 6.6465 IR Inten -- 3.2724 37.4855 35.0837 Dip. str. -- 4.1093 46.8702 43.6604 Rot. str. -- 0.3531 0.6034 -0.0543 E-M angle -- 71.7692 89.4270 90.6590 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.04 -0.02 0.00 -0.05 0.04 0.01 2 6 0.01 0.01 0.00 -0.05 -0.02 0.00 -0.05 -0.03 0.00 3 6 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.07 0.01 0.00 -0.03 0.00 0.00 0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.25 0.17 0.03 -0.45 0.30 0.05 0.59 -0.41 -0.06 13 1 -0.12 -0.06 0.00 0.59 0.28 0.01 0.54 0.27 0.01 14 1 0.04 0.51 0.05 0.03 0.38 0.04 0.01 0.20 0.02 15 1 -0.06 -0.78 -0.09 0.03 0.34 0.04 -0.02 -0.24 -0.03 16 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 146.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 753.997801875.806792431.80301 X 0.99977 -0.01856 0.01066 Y 0.01838 0.99969 0.01709 Z -0.01098 -0.01689 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11487 0.04617 0.03562 Rotational constants (GHZ): 2.39356 0.96211 0.74214 Zero-point vibrational energy 460822.9 (Joules/Mol) 110.13932 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 176.56 207.09 386.64 478.32 500.78 (Kelvin) 534.09 610.94 703.17 755.94 817.88 890.10 942.61 1066.45 1098.56 1112.73 1142.34 1163.51 1263.06 1280.71 1311.26 1372.78 1375.45 1428.82 1432.37 1515.42 1536.60 1562.73 1616.13 1647.04 1718.92 1728.06 1761.25 1771.62 1799.93 1846.94 1885.54 1942.09 1961.89 1985.92 2025.43 2094.84 2132.32 2147.13 2170.14 2209.42 2349.41 2391.00 4374.94 4387.86 4440.40 4457.19 4487.75 4510.14 4564.52 4570.80 4590.57 4612.31 Zero-point correction= 0.175518 (Hartree/Particle) Thermal correction to Energy= 0.183476 Thermal correction to Enthalpy= 0.184420 Thermal correction to Gibbs Free Energy= 0.142827 Sum of electronic and zero-point Energies= -462.141270 Sum of electronic and thermal Energies= -462.133312 Sum of electronic and thermal Enthalpies= -462.132368 Sum of electronic and thermal Free Energies= -462.173961 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.133 33.382 87.539 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.848 Rotational 0.889 2.981 29.621 Vibrational 113.355 27.421 17.071 Vibration 1 0.610 1.930 3.057 Vibration 2 0.616 1.909 2.751 Vibration 3 0.673 1.731 1.604 Vibration 4 0.714 1.611 1.248 Vibration 5 0.726 1.579 1.175 Vibration 6 0.743 1.531 1.075 Vibration 7 0.787 1.417 0.876 Vibration 8 0.845 1.275 0.687 Vibration 9 0.880 1.194 0.598 Vibration 10 0.924 1.099 0.507 Vibration 11 0.979 0.992 0.419 Q Log10(Q) Ln(Q) Total Bot 0.201409D-65 -65.695922 -151.270451 Total V=0 0.108809D+16 15.036667 34.623204 Vib (Bot) 0.437197D-79 -79.359323 -182.731594 Vib (Bot) 1 0.166428D+01 0.221228 0.509396 Vib (Bot) 2 0.141120D+01 0.149588 0.344439 Vib (Bot) 3 0.719631D+00 -0.142890 -0.329017 Vib (Bot) 4 0.561186D+00 -0.250893 -0.577703 Vib (Bot) 5 0.530742D+00 -0.275116 -0.633479 Vib (Bot) 6 0.490045D+00 -0.309764 -0.713258 Vib (Bot) 7 0.412046D+00 -0.385054 -0.886619 Vib (Bot) 8 0.339639D+00 -0.468982 -1.079871 Vib (Bot) 9 0.305695D+00 -0.514711 -1.185167 Vib (Bot) 10 0.271154D+00 -0.566784 -1.305069 Vib (Bot) 11 0.236722D+00 -0.625761 -1.440869 Vib (V=0) 0.236192D+02 1.373266 3.162062 Vib (V=0) 1 0.223777D+01 0.349815 0.805480 Vib (V=0) 2 0.199716D+01 0.300412 0.691725 Vib (V=0) 3 0.137628D+01 0.138707 0.319385 Vib (V=0) 4 0.125162D+01 0.097472 0.224437 Vib (V=0) 5 0.122917D+01 0.089612 0.206338 Vib (V=0) 6 0.120010D+01 0.079219 0.182407 Vib (V=0) 7 0.114791D+01 0.059906 0.137939 Vib (V=0) 8 0.110445D+01 0.043144 0.099344 Vib (V=0) 9 0.108605D+01 0.035848 0.082543 Vib (V=0) 10 0.106879D+01 0.028893 0.066529 Vib (V=0) 11 0.105321D+01 0.022513 0.051839 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.693922D+08 7.841311 18.055286 Rotational 0.663880D+06 5.822090 13.405857 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008021 -0.000011705 0.000002335 2 6 -0.000016808 0.000004703 -0.000003759 3 6 0.000030321 0.000011163 0.000003435 4 6 -0.000046284 -0.000007953 0.000007804 5 6 0.000019571 0.000007772 -0.000008221 6 6 0.000012184 0.000002433 -0.000011942 7 6 0.000024054 -0.000015950 0.000015104 8 6 -0.000004955 0.000019033 0.000011854 9 6 -0.000027010 0.000021625 0.000047864 10 6 0.000024764 -0.000035490 0.000021154 11 8 -0.000021328 0.000007824 -0.000058233 12 1 0.000004395 0.000003828 -0.000007350 13 1 0.000007020 -0.000005141 0.000001272 14 1 0.000005268 -0.000002474 0.000007871 15 1 -0.000007310 -0.000000914 -0.000009878 16 1 0.000002189 0.000001893 0.000005276 17 1 -0.000005378 0.000004537 0.000000367 18 1 -0.000000855 -0.000012904 -0.000003259 19 1 0.000001754 -0.000001000 -0.000002767 20 1 0.000009925 0.000003084 -0.000009616 21 1 -0.000003496 0.000005635 -0.000009310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058233 RMS 0.000016417 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033712 RMS 0.000006791 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00394 0.00695 0.01037 0.01680 0.01764 Eigenvalues --- 0.01927 0.02009 0.02220 0.02258 0.02513 Eigenvalues --- 0.02700 0.02789 0.02953 0.03468 0.03875 Eigenvalues --- 0.04131 0.04926 0.06601 0.07596 0.08377 Eigenvalues --- 0.09255 0.09702 0.10186 0.11132 0.11373 Eigenvalues --- 0.11979 0.12357 0.12729 0.15505 0.18355 Eigenvalues --- 0.19172 0.19232 0.19497 0.20246 0.21307 Eigenvalues --- 0.24362 0.25588 0.26311 0.27774 0.29974 Eigenvalues --- 0.30549 0.32217 0.32999 0.33351 0.33756 Eigenvalues --- 0.34072 0.34561 0.34901 0.35590 0.35778 Eigenvalues --- 0.35916 0.36124 0.39206 0.41821 0.46254 Eigenvalues --- 0.46930 0.50533 Angle between quadratic step and forces= 68.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015791 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63769 0.00000 0.00000 -0.00002 -0.00002 2.63767 R2 2.63755 0.00000 0.00000 0.00003 0.00003 2.63757 R3 2.05188 0.00000 0.00000 0.00000 0.00000 2.05188 R4 2.64065 0.00001 0.00000 0.00004 0.00004 2.64070 R5 2.05245 0.00000 0.00000 -0.00001 -0.00001 2.05243 R6 2.64050 -0.00003 0.00000 -0.00008 -0.00008 2.64043 R7 2.05448 0.00000 0.00000 0.00001 0.00001 2.05448 R8 2.66458 0.00000 0.00000 0.00002 0.00002 2.66460 R9 2.85921 0.00002 0.00000 0.00010 0.00010 2.85931 R10 2.64258 0.00000 0.00000 -0.00002 -0.00002 2.64257 R11 2.81145 -0.00002 0.00000 -0.00005 -0.00005 2.81140 R12 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 R13 2.91007 0.00000 0.00000 0.00000 0.00000 2.91007 R14 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 R15 2.07151 -0.00001 0.00000 -0.00002 -0.00002 2.07149 R16 2.85935 0.00000 0.00000 0.00001 0.00001 2.85936 R17 2.07437 0.00001 0.00000 0.00003 0.00003 2.07440 R18 2.07012 0.00000 0.00000 0.00000 0.00000 2.07013 R19 2.78538 -0.00002 0.00000 -0.00007 -0.00007 2.78531 R20 2.71784 -0.00003 0.00000 -0.00013 -0.00013 2.71771 R21 2.06193 0.00001 0.00000 0.00004 0.00004 2.06197 R22 2.75132 -0.00003 0.00000 -0.00016 -0.00016 2.75116 R23 2.05960 0.00001 0.00000 0.00002 0.00002 2.05962 A1 2.08687 0.00000 0.00000 0.00001 0.00001 2.08687 A2 2.10066 0.00001 0.00000 0.00008 0.00008 2.10074 A3 2.09566 -0.00001 0.00000 -0.00008 -0.00008 2.09557 A4 2.09419 0.00000 0.00000 -0.00003 -0.00003 2.09416 A5 2.09716 0.00001 0.00000 0.00007 0.00007 2.09723 A6 2.09182 0.00000 0.00000 -0.00004 -0.00004 2.09178 A7 2.11221 0.00000 0.00000 0.00002 0.00002 2.11223 A8 2.09061 0.00000 0.00000 0.00001 0.00001 2.09061 A9 2.08036 0.00000 0.00000 -0.00003 -0.00003 2.08034 A10 2.07284 0.00001 0.00000 0.00002 0.00002 2.07286 A11 2.12495 0.00000 0.00000 0.00001 0.00001 2.12496 A12 2.08529 -0.00001 0.00000 -0.00003 -0.00003 2.08526 A13 2.09549 0.00000 0.00000 -0.00003 -0.00003 2.09546 A14 2.08418 0.00001 0.00000 0.00005 0.00005 2.08423 A15 2.10274 -0.00001 0.00000 -0.00002 -0.00002 2.10272 A16 2.10475 0.00000 0.00000 0.00001 0.00001 2.10476 A17 2.09570 -0.00001 0.00000 -0.00006 -0.00006 2.09564 A18 2.08273 0.00001 0.00000 0.00005 0.00005 2.08278 A19 1.96427 -0.00001 0.00000 -0.00009 -0.00009 1.96417 A20 1.92420 0.00000 0.00000 -0.00002 -0.00002 1.92417 A21 1.89843 0.00000 0.00000 0.00003 0.00003 1.89845 A22 1.92100 0.00000 0.00000 -0.00003 -0.00003 1.92097 A23 1.88664 0.00000 0.00000 0.00009 0.00009 1.88673 A24 1.86617 0.00000 0.00000 0.00004 0.00004 1.86620 A25 1.94401 0.00000 0.00000 0.00004 0.00004 1.94406 A26 1.92751 0.00000 0.00000 -0.00011 -0.00011 1.92740 A27 1.91860 0.00000 0.00000 0.00004 0.00004 1.91864 A28 1.88102 0.00000 0.00000 0.00003 0.00003 1.88105 A29 1.92217 0.00000 0.00000 0.00007 0.00007 1.92224 A30 1.86873 0.00000 0.00000 -0.00008 -0.00008 1.86865 A31 2.06977 0.00000 0.00000 -0.00009 -0.00009 2.06968 A32 2.03293 0.00001 0.00000 0.00007 0.00007 2.03300 A33 2.03392 0.00000 0.00000 -0.00003 -0.00003 2.03389 A34 2.06592 0.00000 0.00000 0.00006 0.00006 2.06598 A35 1.99930 0.00000 0.00000 0.00006 0.00006 1.99936 A36 2.08242 0.00000 0.00000 0.00001 0.00001 2.08243 A37 2.04952 0.00001 0.00000 0.00000 0.00000 2.04952 A38 2.02357 0.00000 0.00000 -0.00003 -0.00003 2.02354 A39 2.07863 0.00000 0.00000 0.00002 0.00002 2.07864 A40 1.98244 0.00000 0.00000 0.00003 0.00003 1.98248 D1 -0.00182 0.00000 0.00000 0.00003 0.00003 -0.00179 D2 -3.13792 0.00000 0.00000 0.00004 0.00004 -3.13788 D3 3.13735 0.00000 0.00000 -0.00003 -0.00003 3.13732 D4 0.00125 0.00000 0.00000 -0.00002 -0.00002 0.00123 D5 -0.00461 0.00000 0.00000 -0.00006 -0.00006 -0.00467 D6 3.13469 0.00000 0.00000 -0.00001 -0.00001 3.13468 D7 3.13941 0.00000 0.00000 -0.00001 -0.00001 3.13940 D8 -0.00448 0.00000 0.00000 0.00005 0.00005 -0.00444 D9 0.00673 0.00000 0.00000 0.00001 0.00001 0.00675 D10 -3.13144 0.00000 0.00000 0.00001 0.00001 -3.13143 D11 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D12 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D13 -0.00511 0.00000 0.00000 -0.00002 -0.00002 -0.00513 D14 3.12102 0.00000 0.00000 0.00016 0.00016 3.12118 D15 3.13308 0.00000 0.00000 -0.00002 -0.00002 3.13306 D16 -0.02397 0.00000 0.00000 0.00016 0.00016 -0.02381 D17 -0.00133 0.00000 0.00000 -0.00001 -0.00001 -0.00134 D18 -3.10089 0.00000 0.00000 -0.00009 -0.00009 -3.10098 D19 -3.12782 0.00000 0.00000 -0.00019 -0.00019 -3.12801 D20 0.05580 0.00000 0.00000 -0.00027 -0.00027 0.05553 D21 2.51190 0.00000 0.00000 -0.00003 -0.00003 2.51187 D22 0.35985 0.00000 0.00000 0.00010 0.00010 0.35994 D23 -1.68116 0.00000 0.00000 0.00005 0.00005 -1.68111 D24 -0.64527 0.00000 0.00000 0.00016 0.00016 -0.64510 D25 -2.79732 0.00000 0.00000 0.00028 0.00028 -2.79703 D26 1.44486 0.00000 0.00000 0.00024 0.00024 1.44510 D27 0.00620 0.00000 0.00000 0.00005 0.00005 0.00625 D28 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D29 3.10531 0.00000 0.00000 0.00014 0.00014 3.10544 D30 -0.03401 0.00000 0.00000 0.00008 0.00008 -0.03393 D31 0.28781 0.00000 0.00000 0.00016 0.00016 0.28796 D32 -0.89527 0.00000 0.00000 0.00016 0.00016 -0.89510 D33 2.96332 0.00000 0.00000 0.00015 0.00015 2.96347 D34 -2.81158 0.00000 0.00000 0.00008 0.00008 -2.81150 D35 2.28853 0.00000 0.00000 0.00008 0.00008 2.28862 D36 -0.13606 0.00000 0.00000 0.00007 0.00007 -0.13599 D37 0.87574 0.00000 0.00000 0.00015 0.00015 0.87589 D38 -1.21380 0.00000 0.00000 0.00016 0.00016 -1.21363 D39 3.01120 0.00000 0.00000 0.00030 0.00030 3.01151 D40 3.02957 0.00000 0.00000 0.00003 0.00003 3.02960 D41 0.94004 -0.00001 0.00000 0.00004 0.00004 0.94008 D42 -1.11815 0.00000 0.00000 0.00018 0.00018 -1.11797 D43 -1.22121 0.00000 0.00000 0.00011 0.00011 -1.22110 D44 2.97244 0.00000 0.00000 0.00012 0.00012 2.97257 D45 0.91426 0.00000 0.00000 0.00026 0.00026 0.91452 D46 -0.56817 0.00000 0.00000 -0.00029 -0.00029 -0.56846 D47 0.62886 0.00000 0.00000 -0.00032 -0.00032 0.62853 D48 3.07473 0.00000 0.00000 -0.00017 -0.00017 3.07456 D49 1.54870 0.00000 0.00000 -0.00038 -0.00038 1.54832 D50 2.74573 0.00000 0.00000 -0.00041 -0.00041 2.74532 D51 -1.09158 0.00000 0.00000 -0.00026 -0.00026 -1.09184 D52 -2.70158 0.00000 0.00000 -0.00042 -0.00042 -2.70200 D53 -1.50455 -0.00001 0.00000 -0.00046 -0.00046 -1.50501 D54 0.94132 0.00000 0.00000 -0.00030 -0.00030 0.94102 D55 -0.00623 0.00000 0.00000 0.00012 0.00012 -0.00611 D56 -2.66705 0.00000 0.00000 0.00014 0.00014 -2.66690 D57 2.62485 0.00000 0.00000 -0.00003 -0.00003 2.62482 D58 -0.03597 0.00000 0.00000 -0.00001 -0.00001 -0.03598 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000800 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-1.985638D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3958 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3974 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0861 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3973 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0872 -DE/DX = 0.0 ! ! R8 R(4,5) 1.41 -DE/DX = 0.0 ! ! R9 R(4,7) 1.513 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3984 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4878 -DE/DX = 0.0 ! ! R12 R(6,15) 1.0871 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5399 -DE/DX = 0.0 ! ! R14 R(7,16) 1.0943 -DE/DX = 0.0 ! ! R15 R(7,17) 1.0962 -DE/DX = 0.0 ! ! R16 R(8,9) 1.5131 -DE/DX = 0.0 ! ! R17 R(8,18) 1.0977 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0955 -DE/DX = 0.0 ! ! R19 R(9,10) 1.474 -DE/DX = 0.0 ! ! R20 R(9,11) 1.4382 -DE/DX = 0.0 ! ! R21 R(9,20) 1.0911 -DE/DX = 0.0 ! ! R22 R(10,11) 1.4559 -DE/DX = 0.0 ! ! R23 R(10,21) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.5687 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.3588 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.0724 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9884 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.1586 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.8522 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.0208 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.7829 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.196 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.7647 -DE/DX = 0.0 ! ! A11 A(3,4,7) 121.7509 -DE/DX = 0.0 ! ! A12 A(5,4,7) 119.4785 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0627 -DE/DX = 0.0 ! ! A14 A(4,5,10) 119.4149 -DE/DX = 0.0 ! ! A15 A(6,5,10) 120.4782 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5931 -DE/DX = 0.0 ! ! A17 A(1,6,15) 120.0749 -DE/DX = 0.0 ! ! A18 A(5,6,15) 119.3319 -DE/DX = 0.0 ! ! A19 A(4,7,8) 112.5442 -DE/DX = 0.0 ! ! A20 A(4,7,16) 110.2483 -DE/DX = 0.0 ! ! A21 A(4,7,17) 108.7718 -DE/DX = 0.0 ! ! A22 A(8,7,16) 110.0649 -DE/DX = 0.0 ! ! A23 A(8,7,17) 108.0964 -DE/DX = 0.0 ! ! A24 A(16,7,17) 106.9234 -DE/DX = 0.0 ! ! A25 A(7,8,9) 111.3838 -DE/DX = 0.0 ! ! A26 A(7,8,18) 110.4381 -DE/DX = 0.0 ! ! A27 A(7,8,19) 109.9278 -DE/DX = 0.0 ! ! A28 A(9,8,18) 107.7745 -DE/DX = 0.0 ! ! A29 A(9,8,19) 110.1322 -DE/DX = 0.0 ! ! A30 A(18,8,19) 107.0703 -DE/DX = 0.0 ! ! A31 A(8,9,10) 118.5892 -DE/DX = 0.0 ! ! A32 A(8,9,11) 116.4781 -DE/DX = 0.0 ! ! A33 A(8,9,20) 116.5351 -DE/DX = 0.0 ! ! A34 A(10,9,20) 118.3683 -DE/DX = 0.0 ! ! A35 A(11,9,20) 114.5517 -DE/DX = 0.0 ! ! A36 A(5,10,9) 119.3137 -DE/DX = 0.0 ! ! A37 A(5,10,11) 117.4286 -DE/DX = 0.0 ! ! A38 A(5,10,21) 115.9419 -DE/DX = 0.0 ! ! A39 A(9,10,21) 119.0966 -DE/DX = 0.0 ! ! A40 A(11,10,21) 113.5856 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1041 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -179.7893 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 179.7569 -DE/DX = 0.0 ! ! D4 D(12,1,2,13) 0.0716 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.264 -DE/DX = 0.0 ! ! D6 D(2,1,6,15) 179.6045 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 179.8747 -DE/DX = 0.0 ! ! D8 D(12,1,6,15) -0.2568 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.3859 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -179.4183 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) -179.9279 -DE/DX = 0.0 ! ! D12 D(13,2,3,14) 0.2679 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.2929 -DE/DX = 0.0 ! ! D14 D(2,3,4,7) 178.8213 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 179.5125 -DE/DX = 0.0 ! ! D16 D(14,3,4,7) -1.3734 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0761 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -177.668 -DE/DX = 0.0 ! ! D19 D(7,4,5,6) -179.2108 -DE/DX = 0.0 ! ! D20 D(7,4,5,10) 3.1973 -DE/DX = 0.0 ! ! D21 D(3,4,7,8) 143.921 -DE/DX = 0.0 ! ! D22 D(3,4,7,16) 20.6177 -DE/DX = 0.0 ! ! D23 D(3,4,7,17) -96.3234 -DE/DX = 0.0 ! ! D24 D(5,4,7,8) -36.9711 -DE/DX = 0.0 ! ! D25 D(5,4,7,16) -160.2744 -DE/DX = 0.0 ! ! D26 D(5,4,7,17) 82.7845 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) 0.355 -DE/DX = 0.0 ! ! D28 D(4,5,6,15) -179.5144 -DE/DX = 0.0 ! ! D29 D(10,5,6,1) 177.921 -DE/DX = 0.0 ! ! D30 D(10,5,6,15) -1.9485 -DE/DX = 0.0 ! ! D31 D(4,5,10,9) 16.4902 -DE/DX = 0.0 ! ! D32 D(4,5,10,11) -51.2951 -DE/DX = 0.0 ! ! D33 D(4,5,10,21) 169.7859 -DE/DX = 0.0 ! ! D34 D(6,5,10,9) -161.0915 -DE/DX = 0.0 ! ! D35 D(6,5,10,11) 131.1233 -DE/DX = 0.0 ! ! D36 D(6,5,10,21) -7.7957 -DE/DX = 0.0 ! ! D37 D(4,7,8,9) 50.1761 -DE/DX = 0.0 ! ! D38 D(4,7,8,18) -69.5454 -DE/DX = 0.0 ! ! D39 D(4,7,8,19) 172.5292 -DE/DX = 0.0 ! ! D40 D(16,7,8,9) 173.5816 -DE/DX = 0.0 ! ! D41 D(16,7,8,18) 53.8601 -DE/DX = 0.0 ! ! D42 D(16,7,8,19) -64.0652 -DE/DX = 0.0 ! ! D43 D(17,7,8,9) -69.9702 -DE/DX = 0.0 ! ! D44 D(17,7,8,18) 170.3083 -DE/DX = 0.0 ! ! D45 D(17,7,8,19) 52.383 -DE/DX = 0.0 ! ! D46 D(7,8,9,10) -32.5536 -DE/DX = 0.0 ! ! D47 D(7,8,9,11) 36.0309 -DE/DX = 0.0 ! ! D48 D(7,8,9,20) 176.169 -DE/DX = 0.0 ! ! D49 D(18,8,9,10) 88.7342 -DE/DX = 0.0 ! ! D50 D(18,8,9,11) 157.3187 -DE/DX = 0.0 ! ! D51 D(18,8,9,20) -62.5432 -DE/DX = 0.0 ! ! D52 D(19,8,9,10) -154.7889 -DE/DX = 0.0 ! ! D53 D(19,8,9,11) -86.2044 -DE/DX = 0.0 ! ! D54 D(19,8,9,20) 53.9337 -DE/DX = 0.0 ! ! D55 D(8,9,10,5) -0.357 -DE/DX = 0.0 ! ! D56 D(8,9,10,21) -152.8106 -DE/DX = 0.0 ! ! D57 D(20,9,10,5) 150.3928 -DE/DX = 0.0 ! ! 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