Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496720/Gau-99642.inp" -scrdir="/scratch/9496720/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 99648. 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: EM64L-G09RevD.01 24-Apr-2013 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=25-mhhp-r006-avtz.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M006 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.37567 1.41294 -1.64247 6 -2.55058 1.30518 -0.5676 1 -2.25799 2.23707 -0.07154 1 -3.62693 1.16703 -0.40742 6 -1.76078 0.10978 -0.01359 6 -0.25975 0.30172 -0.30292 1 0.07606 1.21786 0.19591 1 -0.15326 0.46948 -1.38254 6 0.63775 -0.87624 0.10315 1 0.24705 -1.79823 -0.34158 1 0.63238 -1.02043 1.18976 6 2.07745 -0.72279 -0.356 1 2.68847 -1.59713 -0.11384 1 2.16314 -0.50291 -1.42465 6 -2.0508 -0.07564 1.48444 1 -1.70675 0.78833 2.06351 1 -1.56156 -0.9726 1.87297 1 -3.12922 -0.18071 1.65461 8 -2.13327 -1.08714 -0.73162 1 -3.07761 -1.24782 -0.60172 8 2.66358 0.41441 0.36239 8 3.90996 0.64462 -0.01525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0943 estimate D2E/DX2 ! ! R2 R(2,3) 1.0955 estimate D2E/DX2 ! ! R3 R(2,4) 1.0969 estimate D2E/DX2 ! ! R4 R(2,5) 1.5361 estimate D2E/DX2 ! ! R5 R(5,6) 1.5407 estimate D2E/DX2 ! ! R6 R(5,15) 1.5371 estimate D2E/DX2 ! ! R7 R(5,19) 1.4446 estimate D2E/DX2 ! ! R8 R(6,7) 1.0959 estimate D2E/DX2 ! ! R9 R(6,8) 1.0978 estimate D2E/DX2 ! ! R10 R(6,9) 1.5356 estimate D2E/DX2 ! ! R11 R(9,10) 1.0957 estimate D2E/DX2 ! ! R12 R(9,11) 1.0962 estimate D2E/DX2 ! ! R13 R(9,12) 1.5189 estimate D2E/DX2 ! ! R14 R(12,13) 1.0938 estimate D2E/DX2 ! ! R15 R(12,14) 1.0944 estimate D2E/DX2 ! ! R16 R(12,21) 1.4673 estimate D2E/DX2 ! ! R17 R(15,16) 1.0955 estimate D2E/DX2 ! ! R18 R(15,17) 1.0931 estimate D2E/DX2 ! ! R19 R(15,18) 1.0968 estimate D2E/DX2 ! ! R20 R(19,20) 0.9667 estimate D2E/DX2 ! ! R21 R(21,22) 1.3225 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5611 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2199 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.4079 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.6419 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.1827 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.7217 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.6482 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.387 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.4468 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.4503 estimate D2E/DX2 ! ! A11 A(6,5,19) 105.1347 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.622 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.4949 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.3524 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.1008 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.8687 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.9886 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.6995 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.2545 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.1115 estimate D2E/DX2 ! ! A21 A(6,9,12) 113.3635 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.8526 estimate D2E/DX2 ! ! A23 A(10,9,12) 107.4762 estimate D2E/DX2 ! ! A24 A(11,9,12) 108.5172 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.4458 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.9352 estimate D2E/DX2 ! ! A27 A(9,12,21) 107.9953 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.4531 estimate D2E/DX2 ! ! A29 A(13,12,21) 106.7375 estimate D2E/DX2 ! ! A30 A(14,12,21) 106.9229 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.1474 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.1588 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.3826 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.5839 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.5974 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.8374 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.833 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.8132 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 57.8507 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -177.7278 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -56.9878 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -62.7083 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 61.7132 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -177.5468 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 177.6805 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -57.898 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 62.842 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 60.8156 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -54.3409 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -175.492 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -62.3975 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -177.554 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 61.2949 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 178.3825 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 63.226 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -57.9251 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -63.7046 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 175.2227 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 55.6051 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 59.0941 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -61.9785 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 178.4039 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 175.66 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 54.5874 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -65.0302 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -61.0551 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -178.7585 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 60.149 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 52.8808 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -64.7679 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 172.7094 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 175.7793 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 58.1307 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -64.3921 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -67.5344 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 174.817 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 52.2943 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -176.4237 estimate D2E/DX2 ! ! D41 D(6,9,12,14) -51.9473 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 66.0724 estimate D2E/DX2 ! ! D43 D(10,9,12,13) -55.5859 estimate D2E/DX2 ! ! D44 D(10,9,12,14) 68.8904 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -173.0898 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 59.6269 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -175.8967 estimate D2E/DX2 ! ! D48 D(11,9,12,21) -57.877 estimate D2E/DX2 ! ! D49 D(9,12,21,22) -177.8818 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 60.9941 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -56.0714 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.375671 1.412940 -1.642473 2 6 0 -2.550576 1.305175 -0.567602 3 1 0 -2.257992 2.237070 -0.071535 4 1 0 -3.626934 1.167032 -0.407415 5 6 0 -1.760783 0.109778 -0.013590 6 6 0 -0.259751 0.301716 -0.302918 7 1 0 0.076061 1.217864 0.195912 8 1 0 -0.153256 0.469484 -1.382541 9 6 0 0.637751 -0.876237 0.103145 10 1 0 0.247046 -1.798233 -0.341575 11 1 0 0.632377 -1.020435 1.189760 12 6 0 2.077446 -0.722793 -0.355995 13 1 0 2.688474 -1.597133 -0.113840 14 1 0 2.163142 -0.502906 -1.424652 15 6 0 -2.050802 -0.075643 1.484437 16 1 0 -1.706750 0.788327 2.063511 17 1 0 -1.561562 -0.972604 1.872971 18 1 0 -3.129218 -0.180709 1.654609 19 8 0 -2.133266 -1.087142 -0.731618 20 1 0 -3.077607 -1.247821 -0.601719 21 8 0 2.663577 0.414412 0.362386 22 8 0 3.909962 0.644623 -0.015253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094328 0.000000 3 H 1.777888 1.095498 0.000000 4 H 1.775246 1.096946 1.769689 0.000000 5 C 2.174759 1.536124 2.185394 2.180689 0.000000 6 C 2.739771 2.514929 2.791433 3.478162 1.540665 7 H 3.070619 2.736750 2.560881 3.752167 2.155398 8 H 2.428333 2.666392 3.045162 3.674763 2.141859 9 C 4.167520 3.920955 4.255411 4.756381 2.595923 10 H 4.345413 4.184366 4.757290 4.879022 2.789168 11 H 4.794915 4.316014 4.533921 5.047545 2.907344 12 C 5.103590 5.057274 5.257160 6.009495 3.942387 13 H 6.086282 6.006408 6.258628 6.900085 4.766496 14 H 4.931403 5.120823 5.374460 6.111337 4.214696 15 C 3.478360 2.523350 2.795106 2.758176 1.537068 16 H 3.817318 2.811037 2.638398 3.152142 2.185794 17 H 4.325730 3.481784 3.816821 3.747528 2.184114 18 H 3.738756 2.735123 3.095846 2.513179 2.177128 19 O 2.671858 2.433974 3.391408 2.723500 1.444619 20 H 2.942029 2.607051 3.619023 2.484156 1.980656 21 O 5.514575 5.370822 5.266138 6.381971 4.450744 22 O 6.538145 6.517666 6.370456 7.565151 5.695912 6 7 8 9 10 6 C 0.000000 7 H 1.095869 0.000000 8 H 1.097758 1.761866 0.000000 9 C 1.535568 2.170106 2.154976 0.000000 10 H 2.160584 3.068382 2.527131 1.095675 0.000000 11 H 2.184505 2.511415 3.074705 1.096154 1.760238 12 C 2.552435 2.841882 2.729717 1.518906 2.123003 13 H 3.511895 3.852902 3.735765 2.184545 2.460259 14 H 2.788568 3.153281 2.512571 2.190972 2.553890 15 C 2.558300 2.803035 3.481007 3.126857 3.403196 16 H 2.816129 2.617412 3.793452 3.480013 4.036341 17 H 2.837798 3.208190 3.829008 2.824632 2.976061 18 H 3.506920 3.789145 4.301556 4.132899 4.242675 19 O 2.371238 3.324829 2.601389 2.901697 2.514691 20 H 3.229653 4.081843 3.480036 3.799841 3.379933 21 O 3.000196 2.714496 3.313963 2.415978 3.351266 22 O 4.193667 3.882266 4.290675 3.610318 4.414860 11 12 13 14 15 11 H 0.000000 12 C 2.136861 0.000000 13 H 2.501897 1.093830 0.000000 14 H 3.073472 1.094405 1.786487 0.000000 15 C 2.859880 4.566008 5.227825 5.138353 0.000000 16 H 3.083274 4.738948 5.454289 5.367553 1.095510 17 H 2.298355 4.274702 4.732891 4.996834 1.093094 18 H 3.882116 5.607650 6.243333 6.131454 1.096804 19 O 3.368223 4.243105 4.887834 4.390985 2.437382 20 H 4.126146 5.187543 5.797218 5.357011 2.603916 21 O 2.620898 1.467261 2.067299 2.070124 4.870782 22 O 3.868726 2.311719 2.554843 2.520835 6.188583 16 17 18 19 20 16 H 0.000000 17 H 1.777150 0.000000 18 H 1.769081 1.769838 0.000000 19 O 3.392941 2.669054 2.740004 0.000000 20 H 3.623341 2.915172 2.496479 0.966681 0.000000 21 O 4.704614 4.696539 5.964938 5.144046 6.054231 22 O 5.990773 6.009858 7.281461 6.327147 7.263016 21 22 21 O 0.000000 22 O 1.322529 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 -2.375671 1.412940 -1.642473 2 6 0 -2.550576 1.305175 -0.567602 3 1 0 -2.257992 2.237070 -0.071535 4 1 0 -3.626934 1.167032 -0.407415 5 6 0 -1.760783 0.109778 -0.013590 6 6 0 -0.259751 0.301716 -0.302918 7 1 0 0.076061 1.217864 0.195912 8 1 0 -0.153256 0.469484 -1.382541 9 6 0 0.637751 -0.876237 0.103145 10 1 0 0.247046 -1.798233 -0.341575 11 1 0 0.632377 -1.020435 1.189760 12 6 0 2.077446 -0.722793 -0.355995 13 1 0 2.688474 -1.597133 -0.113840 14 1 0 2.163142 -0.502906 -1.424652 15 6 0 -2.050802 -0.075643 1.484437 16 1 0 -1.706750 0.788327 2.063511 17 1 0 -1.561562 -0.972604 1.872971 18 1 0 -3.129218 -0.180709 1.654609 19 8 0 -2.133266 -1.087142 -0.731618 20 1 0 -3.077607 -1.247821 -0.601719 21 8 0 2.663577 0.414412 0.362386 22 8 0 3.909962 0.644623 -0.015253 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3982311 0.6500220 0.6311823 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 478.4647606686 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 478.4506437265 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.54D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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. SCF Done: E(UwB97XD) = -462.045037909 A.U. after 19 cycles NFock= 19 Conv=0.40D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 2-A. Alpha occ. eigenvalues -- -19.36903 -19.32072 -19.25689 -10.35690 -10.35110 Alpha occ. eigenvalues -- -10.29814 -10.29154 -10.28422 -10.28328 -1.28860 Alpha occ. eigenvalues -- -1.12768 -0.98526 -0.90836 -0.85953 -0.79783 Alpha occ. eigenvalues -- -0.78466 -0.71106 -0.66927 -0.61374 -0.60698 Alpha occ. eigenvalues -- -0.58752 -0.57074 -0.55112 -0.53295 -0.52488 Alpha occ. eigenvalues -- -0.50565 -0.49897 -0.48593 -0.46659 -0.45283 Alpha occ. eigenvalues -- -0.44295 -0.43955 -0.42467 -0.40532 -0.36826 Alpha occ. eigenvalues -- -0.36621 -0.36454 Alpha virt. eigenvalues -- 0.02533 0.03424 0.03686 0.04116 0.05112 Alpha virt. eigenvalues -- 0.05273 0.05630 0.05983 0.06230 0.07284 Alpha virt. eigenvalues -- 0.07848 0.08183 0.09373 0.09928 0.10693 Alpha virt. eigenvalues -- 0.10949 0.11363 0.11828 0.12212 0.12734 Alpha virt. eigenvalues -- 0.12791 0.13093 0.13561 0.13769 0.13972 Alpha virt. eigenvalues -- 0.14337 0.14955 0.15792 0.15978 0.16324 Alpha virt. eigenvalues -- 0.17035 0.17331 0.18135 0.18664 0.19390 Alpha virt. eigenvalues -- 0.19603 0.20026 0.20467 0.20770 0.21730 Alpha virt. eigenvalues -- 0.22341 0.22687 0.22824 0.23125 0.23300 Alpha virt. eigenvalues -- 0.24135 0.24310 0.24754 0.25115 0.25785 Alpha virt. eigenvalues -- 0.26213 0.26312 0.27185 0.28159 0.28829 Alpha virt. eigenvalues -- 0.28992 0.29517 0.29706 0.30259 0.30915 Alpha virt. eigenvalues -- 0.31217 0.31774 0.32421 0.32766 0.33208 Alpha virt. eigenvalues -- 0.33823 0.34007 0.34284 0.35148 0.35383 Alpha virt. eigenvalues -- 0.36068 0.36535 0.37015 0.37499 0.37874 Alpha virt. eigenvalues -- 0.38315 0.38466 0.38779 0.39158 0.39770 Alpha virt. eigenvalues -- 0.40238 0.40349 0.40769 0.41200 0.41682 Alpha virt. eigenvalues -- 0.42107 0.42225 0.42407 0.42760 0.44107 Alpha virt. eigenvalues -- 0.44267 0.44430 0.45019 0.45629 0.46059 Alpha virt. eigenvalues -- 0.46571 0.47091 0.47326 0.47726 0.47962 Alpha virt. eigenvalues -- 0.48267 0.48809 0.49623 0.50118 0.50227 Alpha virt. eigenvalues -- 0.51622 0.52067 0.52286 0.52578 0.53106 Alpha virt. eigenvalues -- 0.53908 0.54310 0.55209 0.55421 0.55928 Alpha virt. eigenvalues -- 0.56427 0.57527 0.57754 0.58085 0.58400 Alpha virt. eigenvalues -- 0.59222 0.59783 0.60263 0.61069 0.61178 Alpha virt. eigenvalues -- 0.62287 0.62807 0.63350 0.63510 0.64315 Alpha virt. eigenvalues -- 0.64521 0.66349 0.66851 0.67199 0.67912 Alpha virt. eigenvalues -- 0.69182 0.69563 0.70107 0.71149 0.71532 Alpha virt. eigenvalues -- 0.72000 0.72568 0.73538 0.74452 0.74554 Alpha virt. eigenvalues -- 0.75153 0.75898 0.76256 0.76804 0.77188 Alpha virt. eigenvalues -- 0.78107 0.78468 0.79498 0.79702 0.80442 Alpha virt. eigenvalues -- 0.80684 0.80863 0.81675 0.82489 0.83238 Alpha virt. eigenvalues -- 0.83459 0.84386 0.85075 0.85595 0.86243 Alpha virt. eigenvalues -- 0.86898 0.86988 0.87706 0.88590 0.89000 Alpha virt. eigenvalues -- 0.89055 0.89328 0.90160 0.90644 0.90944 Alpha virt. eigenvalues -- 0.91396 0.92708 0.93139 0.93409 0.94882 Alpha virt. eigenvalues -- 0.95302 0.95627 0.95813 0.96373 0.97706 Alpha virt. eigenvalues -- 0.98078 0.98643 0.99065 0.99672 1.00286 Alpha virt. eigenvalues -- 1.01389 1.01774 1.01983 1.02691 1.03795 Alpha virt. eigenvalues -- 1.03817 1.04379 1.05029 1.06028 1.06568 Alpha virt. eigenvalues -- 1.06706 1.08092 1.08308 1.09342 1.09517 Alpha virt. eigenvalues -- 1.10404 1.11106 1.11303 1.11815 1.12304 Alpha virt. eigenvalues -- 1.13151 1.13721 1.14099 1.14922 1.15754 Alpha virt. eigenvalues -- 1.16211 1.16632 1.17664 1.18503 1.19113 Alpha virt. eigenvalues -- 1.20007 1.20589 1.21295 1.21750 1.22295 Alpha virt. eigenvalues -- 1.22812 1.24275 1.24742 1.25095 1.25288 Alpha virt. eigenvalues -- 1.26238 1.28053 1.28513 1.30633 1.30902 Alpha virt. eigenvalues -- 1.31131 1.32001 1.32665 1.33170 1.34280 Alpha virt. eigenvalues -- 1.35134 1.36062 1.36368 1.37217 1.37331 Alpha virt. eigenvalues -- 1.38429 1.38716 1.40801 1.41431 1.42244 Alpha virt. eigenvalues -- 1.42674 1.43250 1.44437 1.44741 1.45065 Alpha virt. eigenvalues -- 1.45257 1.46919 1.47744 1.49012 1.49229 Alpha virt. eigenvalues -- 1.49977 1.50239 1.50696 1.52057 1.52547 Alpha virt. eigenvalues -- 1.52966 1.53470 1.54467 1.55034 1.55529 Alpha virt. eigenvalues -- 1.56368 1.57290 1.57691 1.58660 1.59131 Alpha virt. eigenvalues -- 1.59783 1.60130 1.60654 1.61291 1.61353 Alpha virt. eigenvalues -- 1.62134 1.63402 1.63476 1.64753 1.64913 Alpha virt. eigenvalues -- 1.65938 1.66368 1.66690 1.67265 1.68456 Alpha virt. eigenvalues -- 1.69117 1.69718 1.70476 1.71056 1.71705 Alpha virt. eigenvalues -- 1.72548 1.73792 1.74872 1.75351 1.76100 Alpha virt. eigenvalues -- 1.76254 1.77048 1.77084 1.77662 1.78993 Alpha virt. eigenvalues -- 1.79306 1.81048 1.81330 1.81997 1.82922 Alpha virt. eigenvalues -- 1.83666 1.85062 1.85624 1.86982 1.87008 Alpha virt. eigenvalues -- 1.88198 1.89185 1.89399 1.90514 1.92039 Alpha virt. eigenvalues -- 1.92468 1.92905 1.94222 1.95095 1.96080 Alpha virt. eigenvalues -- 1.97264 1.98530 1.98779 2.00155 2.00728 Alpha virt. eigenvalues -- 2.01332 2.01747 2.02949 2.03648 2.04769 Alpha virt. eigenvalues -- 2.05605 2.05895 2.08193 2.08407 2.09395 Alpha virt. eigenvalues -- 2.09944 2.10650 2.11411 2.12453 2.12773 Alpha virt. eigenvalues -- 2.13561 2.14478 2.15190 2.16067 2.17660 Alpha virt. eigenvalues -- 2.18454 2.19230 2.19997 2.20998 2.21316 Alpha virt. eigenvalues -- 2.23056 2.23279 2.24818 2.25940 2.28483 Alpha virt. eigenvalues -- 2.28770 2.29378 2.30339 2.32529 2.33191 Alpha virt. eigenvalues -- 2.33707 2.34815 2.35530 2.37013 2.38819 Alpha virt. eigenvalues -- 2.39653 2.40316 2.40981 2.43100 2.44227 Alpha virt. eigenvalues -- 2.46394 2.47841 2.49321 2.50246 2.51605 Alpha virt. eigenvalues -- 2.53331 2.54456 2.55585 2.56513 2.57707 Alpha virt. eigenvalues -- 2.60757 2.61828 2.62595 2.65470 2.66564 Alpha virt. eigenvalues -- 2.69174 2.69925 2.72109 2.73547 2.76678 Alpha virt. eigenvalues -- 2.79059 2.79883 2.82506 2.82940 2.85170 Alpha virt. eigenvalues -- 2.88183 2.90073 2.93863 2.94977 2.96503 Alpha virt. eigenvalues -- 2.99393 2.99965 3.01510 3.03273 3.05933 Alpha virt. eigenvalues -- 3.07400 3.10066 3.13926 3.18250 3.20158 Alpha virt. eigenvalues -- 3.20765 3.22200 3.23688 3.26133 3.26840 Alpha virt. eigenvalues -- 3.29247 3.31042 3.32834 3.34016 3.34372 Alpha virt. eigenvalues -- 3.34890 3.36637 3.38064 3.39526 3.40474 Alpha virt. eigenvalues -- 3.41186 3.42781 3.43326 3.46517 3.46846 Alpha virt. eigenvalues -- 3.48769 3.49266 3.50614 3.51479 3.52372 Alpha virt. eigenvalues -- 3.53104 3.54009 3.55689 3.56766 3.57683 Alpha virt. eigenvalues -- 3.58729 3.59622 3.60702 3.62101 3.62881 Alpha virt. eigenvalues -- 3.64053 3.64450 3.66534 3.66848 3.68307 Alpha virt. eigenvalues -- 3.69022 3.70172 3.70978 3.72525 3.73397 Alpha virt. eigenvalues -- 3.74250 3.74938 3.76086 3.76868 3.79560 Alpha virt. eigenvalues -- 3.79951 3.80538 3.80945 3.81473 3.83352 Alpha virt. eigenvalues -- 3.83851 3.84727 3.86455 3.88876 3.90072 Alpha virt. eigenvalues -- 3.90510 3.92288 3.92672 3.93422 3.94678 Alpha virt. eigenvalues -- 3.95596 3.97741 3.99036 4.00885 4.01106 Alpha virt. eigenvalues -- 4.03121 4.03273 4.03496 4.05290 4.06177 Alpha virt. eigenvalues -- 4.07404 4.08710 4.09387 4.10528 4.11246 Alpha virt. eigenvalues -- 4.12738 4.12962 4.14882 4.15759 4.17615 Alpha virt. eigenvalues -- 4.18925 4.19712 4.23430 4.23874 4.25127 Alpha virt. eigenvalues -- 4.26349 4.27308 4.28455 4.30053 4.31646 Alpha virt. eigenvalues -- 4.33207 4.34779 4.35672 4.36971 4.39659 Alpha virt. eigenvalues -- 4.41571 4.42614 4.43133 4.43799 4.44990 Alpha virt. eigenvalues -- 4.46158 4.47419 4.49290 4.51649 4.53168 Alpha virt. eigenvalues -- 4.54289 4.55350 4.56654 4.57256 4.58084 Alpha virt. eigenvalues -- 4.59109 4.60680 4.62314 4.63573 4.63695 Alpha virt. eigenvalues -- 4.64942 4.65419 4.66513 4.69696 4.71449 Alpha virt. eigenvalues -- 4.71874 4.73895 4.75386 4.76246 4.77687 Alpha virt. eigenvalues -- 4.79553 4.80715 4.83493 4.84324 4.85918 Alpha virt. eigenvalues -- 4.85982 4.87582 4.88900 4.89283 4.91953 Alpha virt. eigenvalues -- 4.95274 4.96719 4.97923 5.00358 5.01666 Alpha virt. eigenvalues -- 5.03704 5.05646 5.07218 5.08093 5.08851 Alpha virt. eigenvalues -- 5.09893 5.10600 5.11776 5.13067 5.14492 Alpha virt. eigenvalues -- 5.15980 5.16809 5.19297 5.20864 5.22717 Alpha virt. eigenvalues -- 5.23259 5.23963 5.25061 5.26599 5.28122 Alpha virt. eigenvalues -- 5.28997 5.30527 5.31760 5.34893 5.36598 Alpha virt. eigenvalues -- 5.36794 5.38437 5.39144 5.42540 5.42616 Alpha virt. eigenvalues -- 5.44537 5.47905 5.49340 5.50741 5.52098 Alpha virt. eigenvalues -- 5.53899 5.57115 5.59691 5.60714 5.62813 Alpha virt. eigenvalues -- 5.64595 5.65995 5.66779 5.69719 5.75984 Alpha virt. eigenvalues -- 5.77648 5.80982 5.81785 5.86477 5.88055 Alpha virt. eigenvalues -- 5.88830 5.91453 5.93535 5.95361 5.96432 Alpha virt. eigenvalues -- 5.97204 5.99466 6.01110 6.04080 6.05600 Alpha virt. eigenvalues -- 6.10763 6.12656 6.17169 6.18851 6.19395 Alpha virt. eigenvalues -- 6.23570 6.34693 6.38734 6.41638 6.45709 Alpha virt. eigenvalues -- 6.47771 6.50249 6.54494 6.57502 6.59907 Alpha virt. eigenvalues -- 6.60349 6.63444 6.64486 6.65318 6.65724 Alpha virt. eigenvalues -- 6.69457 6.72135 6.73394 6.75338 6.75831 Alpha virt. eigenvalues -- 6.77242 6.84602 6.91491 6.94762 7.02689 Alpha virt. eigenvalues -- 7.07595 7.12394 7.13631 7.14828 7.20881 Alpha virt. eigenvalues -- 7.22823 7.26815 7.31036 7.35898 7.41521 Alpha virt. eigenvalues -- 7.52789 7.63959 7.74039 7.90741 7.94393 Alpha virt. eigenvalues -- 8.25459 8.29534 12.92302 14.30356 16.43018 Alpha virt. eigenvalues -- 17.13162 17.40549 17.58463 17.73787 18.23718 Alpha virt. eigenvalues -- 19.20853 Beta occ. eigenvalues -- -19.36029 -19.30376 -19.25689 -10.35690 -10.35145 Beta occ. eigenvalues -- -10.29816 -10.29153 -10.28422 -10.28328 -1.26000 Beta occ. eigenvalues -- -1.12768 -0.95733 -0.90423 -0.85161 -0.79781 Beta occ. eigenvalues -- -0.77906 -0.70809 -0.66851 -0.60023 -0.58793 Beta occ. eigenvalues -- -0.57990 -0.56044 -0.54136 -0.52989 -0.51607 Beta occ. eigenvalues -- -0.50444 -0.48676 -0.47198 -0.45851 -0.44822 Beta occ. eigenvalues -- -0.43986 -0.43515 -0.42129 -0.40424 -0.36641 Beta occ. eigenvalues -- -0.34756 Beta virt. eigenvalues -- -0.03195 0.02535 0.03463 0.03722 0.04118 Beta virt. eigenvalues -- 0.05203 0.05305 0.05632 0.05987 0.06251 Beta virt. eigenvalues -- 0.07371 0.07872 0.08164 0.09380 0.09953 Beta virt. eigenvalues -- 0.10719 0.11045 0.11379 0.11847 0.12265 Beta virt. eigenvalues -- 0.12753 0.12859 0.13126 0.13728 0.13871 Beta virt. eigenvalues -- 0.14009 0.14380 0.15054 0.15872 0.16044 Beta virt. eigenvalues -- 0.16381 0.17235 0.17389 0.18180 0.18668 Beta virt. eigenvalues -- 0.19490 0.19630 0.20071 0.20601 0.21067 Beta virt. eigenvalues -- 0.21956 0.22773 0.22830 0.23086 0.23224 Beta virt. eigenvalues -- 0.23423 0.24137 0.24362 0.24861 0.25331 Beta virt. eigenvalues -- 0.25882 0.26282 0.26397 0.27356 0.28212 Beta virt. eigenvalues -- 0.28897 0.29095 0.29558 0.29764 0.30389 Beta virt. eigenvalues -- 0.30906 0.31209 0.31800 0.32469 0.32809 Beta virt. eigenvalues -- 0.33219 0.33836 0.34020 0.34326 0.35164 Beta virt. eigenvalues -- 0.35489 0.36183 0.36541 0.37060 0.37519 Beta virt. eigenvalues -- 0.37893 0.38323 0.38478 0.38790 0.39175 Beta virt. eigenvalues -- 0.39797 0.40269 0.40365 0.40789 0.41217 Beta virt. eigenvalues -- 0.41717 0.42156 0.42264 0.42410 0.42813 Beta virt. eigenvalues -- 0.44120 0.44316 0.44443 0.45069 0.45643 Beta virt. eigenvalues -- 0.46113 0.46635 0.47129 0.47388 0.47729 Beta virt. eigenvalues -- 0.47983 0.48278 0.48835 0.49655 0.50127 Beta virt. eigenvalues -- 0.50258 0.51649 0.52150 0.52349 0.52590 Beta virt. eigenvalues -- 0.53160 0.53944 0.54326 0.55237 0.55491 Beta virt. eigenvalues -- 0.55940 0.56432 0.57603 0.57765 0.58120 Beta virt. eigenvalues -- 0.58433 0.59265 0.59846 0.60284 0.61092 Beta virt. eigenvalues -- 0.61210 0.62327 0.62818 0.63369 0.63568 Beta virt. eigenvalues -- 0.64382 0.64597 0.66373 0.66929 0.67243 Beta virt. eigenvalues -- 0.67949 0.69249 0.69611 0.70130 0.71173 Beta virt. eigenvalues -- 0.71680 0.72050 0.72596 0.73696 0.74511 Beta virt. eigenvalues -- 0.74613 0.75380 0.76120 0.76504 0.76977 Beta virt. eigenvalues -- 0.77226 0.78135 0.78486 0.79579 0.79758 Beta virt. eigenvalues -- 0.80534 0.80757 0.81146 0.81717 0.82493 Beta virt. eigenvalues -- 0.83316 0.83565 0.84434 0.85141 0.85659 Beta virt. eigenvalues -- 0.86329 0.86978 0.87027 0.87755 0.88656 Beta virt. eigenvalues -- 0.89055 0.89164 0.89380 0.90356 0.90683 Beta virt. eigenvalues -- 0.90993 0.91454 0.92776 0.93172 0.93514 Beta virt. eigenvalues -- 0.94930 0.95352 0.95646 0.95836 0.96407 Beta virt. eigenvalues -- 0.97831 0.98148 0.98710 0.99125 0.99735 Beta virt. eigenvalues -- 1.00439 1.01533 1.01835 1.02023 1.02878 Beta virt. eigenvalues -- 1.03841 1.03869 1.04411 1.05138 1.06043 Beta virt. eigenvalues -- 1.06611 1.06779 1.08148 1.08387 1.09398 Beta virt. eigenvalues -- 1.09607 1.10548 1.11129 1.11401 1.11968 Beta virt. eigenvalues -- 1.12319 1.13207 1.13771 1.14131 1.15060 Beta virt. eigenvalues -- 1.15778 1.16251 1.16665 1.17700 1.18548 Beta virt. eigenvalues -- 1.19150 1.20035 1.20643 1.21332 1.21855 Beta virt. eigenvalues -- 1.22443 1.22849 1.24313 1.24804 1.25119 Beta virt. eigenvalues -- 1.25317 1.26278 1.28055 1.28584 1.30652 Beta virt. eigenvalues -- 1.30951 1.31333 1.32042 1.32682 1.33205 Beta virt. eigenvalues -- 1.34318 1.35236 1.36307 1.36498 1.37234 Beta virt. eigenvalues -- 1.37482 1.38491 1.38727 1.40965 1.41483 Beta virt. eigenvalues -- 1.42283 1.42715 1.43456 1.44465 1.44847 Beta virt. eigenvalues -- 1.45267 1.45277 1.46969 1.47766 1.49048 Beta virt. eigenvalues -- 1.49287 1.50048 1.50260 1.50790 1.52107 Beta virt. eigenvalues -- 1.52575 1.53015 1.53511 1.54490 1.55103 Beta virt. eigenvalues -- 1.55597 1.56437 1.57321 1.57767 1.58691 Beta virt. eigenvalues -- 1.59193 1.59909 1.60145 1.60689 1.61302 Beta virt. eigenvalues -- 1.61405 1.62170 1.63438 1.63556 1.64801 Beta virt. eigenvalues -- 1.64939 1.65996 1.66413 1.66767 1.67362 Beta virt. eigenvalues -- 1.68470 1.69136 1.69738 1.70573 1.71098 Beta virt. eigenvalues -- 1.71775 1.72599 1.73842 1.74897 1.75420 Beta virt. eigenvalues -- 1.76142 1.76302 1.77090 1.77172 1.77726 Beta virt. eigenvalues -- 1.79067 1.79350 1.81114 1.81442 1.82045 Beta virt. eigenvalues -- 1.83001 1.83724 1.85095 1.85706 1.87001 Beta virt. eigenvalues -- 1.87118 1.88212 1.89238 1.89482 1.90608 Beta virt. eigenvalues -- 1.92110 1.92534 1.92951 1.94407 1.95178 Beta virt. eigenvalues -- 1.96209 1.97410 1.98743 1.98964 2.00244 Beta virt. eigenvalues -- 2.00783 2.01466 2.01949 2.03166 2.03806 Beta virt. eigenvalues -- 2.04946 2.05965 2.06528 2.08431 2.08532 Beta virt. eigenvalues -- 2.10050 2.10311 2.10806 2.11826 2.12636 Beta virt. eigenvalues -- 2.13202 2.14129 2.15201 2.15558 2.16326 Beta virt. eigenvalues -- 2.17808 2.19002 2.19554 2.20099 2.21253 Beta virt. eigenvalues -- 2.21716 2.23282 2.23494 2.25220 2.26527 Beta virt. eigenvalues -- 2.28678 2.28959 2.29514 2.30593 2.32784 Beta virt. eigenvalues -- 2.33307 2.34023 2.34993 2.35906 2.37249 Beta virt. eigenvalues -- 2.39079 2.39959 2.40428 2.41051 2.43200 Beta virt. eigenvalues -- 2.44416 2.46584 2.48150 2.49365 2.50380 Beta virt. eigenvalues -- 2.51676 2.53653 2.54574 2.55695 2.56632 Beta virt. eigenvalues -- 2.57895 2.60976 2.62076 2.62866 2.65602 Beta virt. eigenvalues -- 2.66963 2.69568 2.70209 2.72426 2.73643 Beta virt. eigenvalues -- 2.76822 2.79320 2.80338 2.82597 2.83444 Beta virt. eigenvalues -- 2.85272 2.88208 2.90231 2.94030 2.95098 Beta virt. eigenvalues -- 2.96581 2.99556 3.00254 3.01792 3.03424 Beta virt. eigenvalues -- 3.06040 3.07670 3.10103 3.14122 3.18590 Beta virt. eigenvalues -- 3.20370 3.21225 3.23281 3.23941 3.26265 Beta virt. eigenvalues -- 3.27168 3.29383 3.31067 3.32890 3.34050 Beta virt. eigenvalues -- 3.34590 3.34952 3.36871 3.38431 3.39594 Beta virt. eigenvalues -- 3.40560 3.41221 3.42818 3.43367 3.46586 Beta virt. eigenvalues -- 3.47018 3.48835 3.49315 3.50647 3.51527 Beta virt. eigenvalues -- 3.52404 3.53123 3.54047 3.55726 3.56793 Beta virt. eigenvalues -- 3.57719 3.58802 3.59642 3.60713 3.62122 Beta virt. eigenvalues -- 3.62899 3.64092 3.64475 3.66602 3.66866 Beta virt. eigenvalues -- 3.68331 3.69040 3.70191 3.71046 3.72645 Beta virt. eigenvalues -- 3.73424 3.74266 3.74974 3.76152 3.76874 Beta virt. eigenvalues -- 3.79626 3.79991 3.80583 3.80963 3.81579 Beta virt. eigenvalues -- 3.83406 3.83866 3.84767 3.86518 3.88914 Beta virt. eigenvalues -- 3.90090 3.90525 3.92359 3.92736 3.93468 Beta virt. eigenvalues -- 3.94693 3.95645 3.97803 3.99088 4.00934 Beta virt. eigenvalues -- 4.01388 4.03194 4.03312 4.03515 4.05437 Beta virt. eigenvalues -- 4.06214 4.07531 4.08804 4.09431 4.10655 Beta virt. eigenvalues -- 4.11343 4.12841 4.13032 4.15036 4.15861 Beta virt. eigenvalues -- 4.18205 4.19210 4.19865 4.23546 4.24129 Beta virt. eigenvalues -- 4.25222 4.26389 4.27570 4.28815 4.30744 Beta virt. eigenvalues -- 4.32083 4.33682 4.35221 4.35899 4.37201 Beta virt. eigenvalues -- 4.39989 4.41730 4.42811 4.43291 4.44482 Beta virt. eigenvalues -- 4.45056 4.46450 4.48424 4.49424 4.51794 Beta virt. eigenvalues -- 4.53436 4.54701 4.55602 4.56782 4.57374 Beta virt. eigenvalues -- 4.58129 4.59401 4.61248 4.62396 4.63729 Beta virt. eigenvalues -- 4.63802 4.65044 4.65580 4.66549 4.69943 Beta virt. eigenvalues -- 4.71467 4.71945 4.74032 4.75441 4.76339 Beta virt. eigenvalues -- 4.77735 4.79601 4.80822 4.83585 4.84369 Beta virt. eigenvalues -- 4.85946 4.86084 4.87661 4.88994 4.89482 Beta virt. eigenvalues -- 4.92029 4.95339 4.96797 4.98011 5.00438 Beta virt. eigenvalues -- 5.01755 5.03760 5.05673 5.07263 5.08182 Beta virt. eigenvalues -- 5.08872 5.09952 5.10638 5.11832 5.13095 Beta virt. eigenvalues -- 5.14522 5.16043 5.16842 5.19318 5.20948 Beta virt. eigenvalues -- 5.22753 5.23273 5.24047 5.25081 5.26616 Beta virt. eigenvalues -- 5.28216 5.29064 5.30580 5.31808 5.34941 Beta virt. eigenvalues -- 5.36624 5.36822 5.38506 5.39172 5.42574 Beta virt. eigenvalues -- 5.42680 5.44568 5.47931 5.49375 5.50769 Beta virt. eigenvalues -- 5.52112 5.53921 5.57140 5.59756 5.60726 Beta virt. eigenvalues -- 5.62841 5.65109 5.66143 5.66946 5.70015 Beta virt. eigenvalues -- 5.76176 5.78086 5.81118 5.81819 5.86515 Beta virt. eigenvalues -- 5.88107 5.89031 5.91788 5.93787 5.95812 Beta virt. eigenvalues -- 5.96644 5.97758 5.99511 6.02198 6.04965 Beta virt. eigenvalues -- 6.05617 6.10899 6.13474 6.20147 6.21456 Beta virt. eigenvalues -- 6.23534 6.24318 6.35713 6.39868 6.43513 Beta virt. eigenvalues -- 6.47469 6.47893 6.51465 6.54512 6.59380 Beta virt. eigenvalues -- 6.60225 6.61035 6.64249 6.65603 6.65772 Beta virt. eigenvalues -- 6.66526 6.69502 6.73375 6.75357 6.77138 Beta virt. eigenvalues -- 6.78333 6.80913 6.86347 6.96105 6.97338 Beta virt. eigenvalues -- 7.02704 7.07652 7.14826 7.15369 7.16189 Beta virt. eigenvalues -- 7.21852 7.24331 7.28218 7.32482 7.35905 Beta virt. eigenvalues -- 7.44694 7.52798 7.63965 7.75092 7.91883 Beta virt. eigenvalues -- 7.94448 8.26334 8.29659 12.95324 14.31780 Beta virt. eigenvalues -- 16.43018 17.13164 17.40549 17.58457 17.73785 Beta virt. eigenvalues -- 18.23710 19.20852 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.426853 0.471533 0.011321 -0.025319 -0.043186 -0.031660 2 C 0.471533 6.792544 0.432744 0.416488 -0.341332 0.004924 3 H 0.011321 0.432744 0.356341 0.005342 -0.011321 -0.025123 4 H -0.025319 0.416488 0.005342 0.383272 -0.055567 0.016147 5 C -0.043186 -0.341332 -0.011321 -0.055567 6.242759 -0.861048 6 C -0.031660 0.004924 -0.025123 0.016147 -0.861048 6.695213 7 H -0.013461 -0.011934 -0.005752 0.000522 -0.149083 0.415500 8 H -0.038671 -0.120089 -0.012129 -0.002150 -0.102857 0.438518 9 C 0.005443 -0.007914 0.008455 -0.001043 0.113677 -0.044391 10 H 0.002282 0.012960 0.000557 0.000225 0.004298 0.020439 11 H 0.001852 0.001569 0.002322 -0.000740 0.010383 -0.143401 12 C 0.001583 -0.030477 0.000071 -0.001429 -0.032150 -0.030161 13 H -0.000071 -0.000859 -0.000316 0.000031 0.004210 0.058574 14 H 0.000705 0.000462 0.000355 -0.000181 -0.001790 -0.037990 15 C -0.014584 -0.054920 -0.019241 -0.014588 -0.139071 -0.047959 16 H -0.004069 -0.035235 -0.010511 0.002495 -0.003136 0.013604 17 H -0.000942 -0.006547 0.001160 -0.004278 -0.010365 -0.092656 18 H -0.000407 -0.017243 -0.001491 -0.003217 -0.091502 0.031515 19 O 0.017977 0.062691 -0.000678 -0.001723 -0.607084 0.156332 20 H 0.006341 -0.022334 -0.002678 -0.003146 0.058618 -0.039546 21 O 0.000292 0.000846 0.000243 -0.000069 -0.006257 -0.023643 22 O 0.000090 -0.000575 -0.000004 -0.000047 0.000869 -0.009923 7 8 9 10 11 12 1 H -0.013461 -0.038671 0.005443 0.002282 0.001852 0.001583 2 C -0.011934 -0.120089 -0.007914 0.012960 0.001569 -0.030477 3 H -0.005752 -0.012129 0.008455 0.000557 0.002322 0.000071 4 H 0.000522 -0.002150 -0.001043 0.000225 -0.000740 -0.001429 5 C -0.149083 -0.102857 0.113677 0.004298 0.010383 -0.032150 6 C 0.415500 0.438518 -0.044391 0.020439 -0.143401 -0.030161 7 H 0.533804 0.055008 -0.054312 0.003901 -0.050456 -0.040585 8 H 0.055008 0.566595 -0.090659 -0.015397 -0.034139 0.009006 9 C -0.054312 -0.090659 5.953083 0.449408 0.445244 -0.251148 10 H 0.003901 -0.015397 0.449408 0.430253 -0.049240 -0.110660 11 H -0.050456 -0.034139 0.445244 -0.049240 0.663243 -0.024137 12 C -0.040585 0.009006 -0.251148 -0.110660 -0.024137 6.303572 13 H 0.012718 0.020478 -0.115104 0.021843 -0.122514 0.328963 14 H -0.024904 -0.038996 0.019775 -0.026213 0.072734 0.363379 15 C -0.005633 0.049990 -0.041301 -0.004332 -0.031390 -0.001383 16 H 0.010918 0.008683 -0.011744 -0.001696 -0.005206 0.002501 17 H -0.007283 0.003845 0.012716 -0.003776 -0.003798 -0.002509 18 H -0.001139 0.001970 0.001198 0.000835 0.001074 0.001211 19 O 0.028907 0.002418 0.004386 -0.018910 -0.000684 -0.002433 20 H 0.000072 -0.001627 0.007506 -0.001089 0.000046 0.001728 21 O -0.038736 -0.019465 0.048858 0.009456 0.014952 -0.011420 22 O 0.004626 -0.000278 -0.012306 -0.003233 -0.006569 -0.120136 13 14 15 16 17 18 1 H -0.000071 0.000705 -0.014584 -0.004069 -0.000942 -0.000407 2 C -0.000859 0.000462 -0.054920 -0.035235 -0.006547 -0.017243 3 H -0.000316 0.000355 -0.019241 -0.010511 0.001160 -0.001491 4 H 0.000031 -0.000181 -0.014588 0.002495 -0.004278 -0.003217 5 C 0.004210 -0.001790 -0.139071 -0.003136 -0.010365 -0.091502 6 C 0.058574 -0.037990 -0.047959 0.013604 -0.092656 0.031515 7 H 0.012718 -0.024904 -0.005633 0.010918 -0.007283 -0.001139 8 H 0.020478 -0.038996 0.049990 0.008683 0.003845 0.001970 9 C -0.115104 0.019775 -0.041301 -0.011744 0.012716 0.001198 10 H 0.021843 -0.026213 -0.004332 -0.001696 -0.003776 0.000835 11 H -0.122514 0.072734 -0.031390 -0.005206 -0.003798 0.001074 12 C 0.328963 0.363379 -0.001383 0.002501 -0.002509 0.001211 13 H 0.678274 -0.213252 0.003505 0.000352 0.000948 0.000071 14 H -0.213252 0.605675 -0.001854 -0.000172 -0.000380 -0.000104 15 C 0.003505 -0.001854 6.404571 0.383690 0.402731 0.441863 16 H 0.000352 -0.000172 0.383690 0.369960 -0.010265 -0.003228 17 H 0.000948 -0.000380 0.402731 -0.010265 0.438004 -0.031272 18 H 0.000071 -0.000104 0.441863 -0.003228 -0.031272 0.403227 19 O 0.001803 -0.003581 0.047961 -0.001456 0.028913 -0.000433 20 H 0.000106 0.000214 0.016089 -0.000554 0.010178 -0.003097 21 O -0.003370 0.024230 -0.002610 -0.000500 -0.000426 -0.000110 22 O 0.038866 0.040330 0.000151 0.000209 0.000020 0.000001 19 20 21 22 1 H 0.017977 0.006341 0.000292 0.000090 2 C 0.062691 -0.022334 0.000846 -0.000575 3 H -0.000678 -0.002678 0.000243 -0.000004 4 H -0.001723 -0.003146 -0.000069 -0.000047 5 C -0.607084 0.058618 -0.006257 0.000869 6 C 0.156332 -0.039546 -0.023643 -0.009923 7 H 0.028907 0.000072 -0.038736 0.004626 8 H 0.002418 -0.001627 -0.019465 -0.000278 9 C 0.004386 0.007506 0.048858 -0.012306 10 H -0.018910 -0.001089 0.009456 -0.003233 11 H -0.000684 0.000046 0.014952 -0.006569 12 C -0.002433 0.001728 -0.011420 -0.120136 13 H 0.001803 0.000106 -0.003370 0.038866 14 H -0.003581 0.000214 0.024230 0.040330 15 C 0.047961 0.016089 -0.002610 0.000151 16 H -0.001456 -0.000554 -0.000500 0.000209 17 H 0.028913 0.010178 -0.000426 0.000020 18 H -0.000433 -0.003097 -0.000110 0.000001 19 O 8.881205 0.182530 -0.001463 -0.000119 20 H 0.182530 0.674635 0.000073 0.000009 21 O -0.001463 0.000073 8.378824 -0.238857 22 O -0.000119 0.000009 -0.238857 8.688368 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000572 -0.000850 -0.000464 -0.000990 0.001958 0.000444 2 C -0.000850 0.001662 0.000281 0.000350 -0.003385 0.001650 3 H -0.000464 0.000281 0.000085 0.000346 -0.000081 -0.000267 4 H -0.000990 0.000350 0.000346 0.001447 -0.001421 -0.000290 5 C 0.001958 -0.003385 -0.000081 -0.001421 0.009397 -0.007108 6 C 0.000444 0.001650 -0.000267 -0.000290 -0.007108 -0.005538 7 H -0.000227 -0.000933 0.000336 0.000079 0.005342 -0.007168 8 H 0.001110 0.000579 0.000005 -0.000137 -0.001247 0.000107 9 C -0.001813 0.001777 -0.000162 0.001321 -0.001999 0.008927 10 H -0.000223 -0.000658 0.000027 0.000023 -0.003640 -0.001595 11 H -0.000158 0.000399 -0.000051 0.000157 -0.001940 0.011361 12 C -0.000310 -0.000575 0.000063 0.000090 0.002788 -0.002734 13 H 0.000006 0.000075 0.000034 0.000008 0.000442 -0.007616 14 H 0.000025 -0.000033 -0.000028 -0.000011 0.000314 0.004096 15 C 0.000754 -0.000787 0.000041 -0.000820 -0.000375 -0.000381 16 H -0.000055 0.000209 0.000163 0.000184 0.001385 -0.000738 17 H 0.000097 0.000306 0.000112 0.000006 0.000830 -0.000401 18 H 0.000038 -0.000671 -0.000260 -0.000406 -0.001777 0.000995 19 O -0.000294 0.000355 -0.000003 0.000320 0.000280 -0.000584 20 H 0.000293 -0.000138 -0.000038 -0.000283 0.000302 0.000353 21 O 0.000079 0.000666 -0.000121 0.000020 -0.000548 0.008065 22 O -0.000039 -0.000183 -0.000002 -0.000005 0.000442 -0.001946 7 8 9 10 11 12 1 H -0.000227 0.001110 -0.001813 -0.000223 -0.000158 -0.000310 2 C -0.000933 0.000579 0.001777 -0.000658 0.000399 -0.000575 3 H 0.000336 0.000005 -0.000162 0.000027 -0.000051 0.000063 4 H 0.000079 -0.000137 0.001321 0.000023 0.000157 0.000090 5 C 0.005342 -0.001247 -0.001999 -0.003640 -0.001940 0.002788 6 C -0.007168 0.000107 0.008927 -0.001595 0.011361 -0.002734 7 H 0.005444 -0.004196 0.000489 0.001748 0.000032 0.003173 8 H -0.004196 -0.004742 0.006642 0.001151 0.001462 -0.001132 9 C 0.000489 0.006642 0.018554 -0.005002 -0.010658 -0.012625 10 H 0.001748 0.001151 -0.005002 0.016306 0.000157 -0.005570 11 H 0.000032 0.001462 -0.010658 0.000157 0.005378 -0.009298 12 C 0.003173 -0.001132 -0.012625 -0.005570 -0.009298 -0.012389 13 H -0.000644 -0.002612 -0.003953 -0.009129 0.002173 0.026417 14 H 0.000467 0.002451 -0.005665 0.004341 0.000023 -0.006298 15 C -0.002069 -0.000587 0.002903 -0.000263 0.000956 0.000003 16 H -0.000111 -0.000292 0.000442 0.000340 0.000057 -0.000130 17 H -0.000118 -0.000347 0.000251 0.000265 0.000831 0.000063 18 H 0.000181 0.000315 -0.001177 -0.000275 -0.000418 -0.000010 19 O -0.000306 -0.000151 0.001243 -0.000333 0.000257 -0.000200 20 H -0.000058 0.000009 -0.000961 -0.000104 -0.000045 -0.000056 21 O -0.000815 0.000775 0.011397 0.001553 -0.001413 0.000573 22 O 0.000550 0.001057 -0.002234 -0.000329 -0.000268 -0.003667 13 14 15 16 17 18 1 H 0.000006 0.000025 0.000754 -0.000055 0.000097 0.000038 2 C 0.000075 -0.000033 -0.000787 0.000209 0.000306 -0.000671 3 H 0.000034 -0.000028 0.000041 0.000163 0.000112 -0.000260 4 H 0.000008 -0.000011 -0.000820 0.000184 0.000006 -0.000406 5 C 0.000442 0.000314 -0.000375 0.001385 0.000830 -0.001777 6 C -0.007616 0.004096 -0.000381 -0.000738 -0.000401 0.000995 7 H -0.000644 0.000467 -0.002069 -0.000111 -0.000118 0.000181 8 H -0.002612 0.002451 -0.000587 -0.000292 -0.000347 0.000315 9 C -0.003953 -0.005665 0.002903 0.000442 0.000251 -0.001177 10 H -0.009129 0.004341 -0.000263 0.000340 0.000265 -0.000275 11 H 0.002173 0.000023 0.000956 0.000057 0.000831 -0.000418 12 C 0.026417 -0.006298 0.000003 -0.000130 0.000063 -0.000010 13 H 0.024051 -0.007417 -0.000628 -0.000091 -0.000183 0.000009 14 H -0.007417 0.019915 0.000551 0.000025 0.000115 0.000014 15 C -0.000628 0.000551 0.001196 -0.000876 -0.002246 0.001998 16 H -0.000091 0.000025 -0.000876 -0.000311 -0.000338 0.000273 17 H -0.000183 0.000115 -0.002246 -0.000338 0.000113 0.000849 18 H 0.000009 0.000014 0.001998 0.000273 0.000849 -0.000248 19 O -0.000159 0.000128 -0.000146 -0.000109 -0.000145 0.000247 20 H -0.000019 0.000025 0.000352 -0.000105 -0.000053 0.000300 21 O -0.020125 -0.010015 0.000079 0.000056 -0.000009 -0.000021 22 O 0.009709 0.005107 0.000107 0.000016 0.000026 0.000004 19 20 21 22 1 H -0.000294 0.000293 0.000079 -0.000039 2 C 0.000355 -0.000138 0.000666 -0.000183 3 H -0.000003 -0.000038 -0.000121 -0.000002 4 H 0.000320 -0.000283 0.000020 -0.000005 5 C 0.000280 0.000302 -0.000548 0.000442 6 C -0.000584 0.000353 0.008065 -0.001946 7 H -0.000306 -0.000058 -0.000815 0.000550 8 H -0.000151 0.000009 0.000775 0.001057 9 C 0.001243 -0.000961 0.011397 -0.002234 10 H -0.000333 -0.000104 0.001553 -0.000329 11 H 0.000257 -0.000045 -0.001413 -0.000268 12 C -0.000200 -0.000056 0.000573 -0.003667 13 H -0.000159 -0.000019 -0.020125 0.009709 14 H 0.000128 0.000025 -0.010015 0.005107 15 C -0.000146 0.000352 0.000079 0.000107 16 H -0.000109 -0.000105 0.000056 0.000016 17 H -0.000145 -0.000053 -0.000009 0.000026 18 H 0.000247 0.000300 -0.000021 0.000004 19 O -0.000261 -0.000233 0.000099 0.000000 20 H -0.000233 0.000467 0.000000 0.000003 21 O 0.000099 0.000000 0.440182 -0.148196 22 O 0.000000 0.000003 -0.148196 0.854612 Mulliken charges and spin densities: 1 2 1 H 0.226098 -0.000047 2 C -1.547304 0.000094 3 H 0.270335 0.000017 4 H 0.288973 -0.000013 5 C 2.020934 -0.000040 6 C -0.463266 -0.000368 7 H 0.337300 0.001197 8 H 0.319948 0.000220 9 C -0.439829 0.007699 10 H 0.278086 -0.001209 11 H 0.258856 -0.001005 12 C -0.353389 -0.021824 13 H 0.284745 0.010348 14 H 0.221557 0.008130 15 C -1.371687 -0.000236 16 H 0.295359 -0.000003 17 H 0.275981 0.000026 18 H 0.270278 -0.000043 19 O -0.776558 0.000004 20 H 0.115924 0.000008 21 O -0.130848 0.282282 22 O -0.381494 0.714765 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.761897 0.000051 5 C 2.020934 -0.000040 6 C 0.193982 0.001049 9 C 0.097113 0.005484 12 C 0.152913 -0.003347 15 C -0.530069 -0.000256 19 O -0.660634 0.000012 21 O -0.130848 0.282282 22 O -0.381494 0.714765 Electronic spatial extent (au): = 1851.8822 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4106 Y= -0.8558 Z= 0.2504 Tot= 3.5253 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.0739 YY= -56.2918 ZZ= -56.4719 XY= -5.5787 XZ= -2.6515 YZ= -1.3143 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7947 YY= 1.9874 ZZ= 1.8073 XY= -5.5787 XZ= -2.6515 YZ= -1.3143 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -66.6304 YYY= -1.7597 ZZZ= -1.9911 XYY= 5.4699 XXY= -23.7037 XXZ= -2.7714 XZZ= 8.6251 YZZ= 1.0898 YYZ= 0.9535 XYZ= -0.4310 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1872.1133 YYYY= -299.0421 ZZZZ= -252.6496 XXXY= 1.1776 XXXZ= 14.2434 YYYX= 16.3364 YYYZ= 6.1738 ZZZX= 6.3548 ZZZY= 0.1645 XXYY= -342.4990 XXZZ= -343.2121 YYZZ= -92.4983 XXYZ= -2.7468 YYXZ= 0.9403 ZZXY= 3.6716 N-N= 4.784506437265D+02 E-N=-2.036890328699D+03 KE= 4.590203092488D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00288 0.00103 0.00096 2 C(13) -0.00001 -0.01570 -0.00560 -0.00524 3 H(1) 0.00000 -0.00003 -0.00001 -0.00001 4 H(1) 0.00000 -0.00517 -0.00184 -0.00172 5 C(13) 0.00010 0.11654 0.04158 0.03887 6 C(13) -0.00012 -0.13913 -0.04964 -0.04641 7 H(1) 0.00017 0.76711 0.27372 0.25588 8 H(1) 0.00001 0.04657 0.01662 0.01554 9 C(13) -0.00091 -1.02681 -0.36639 -0.34251 10 H(1) -0.00043 -1.91217 -0.68231 -0.63783 11 H(1) -0.00010 -0.45866 -0.16366 -0.15299 12 C(13) -0.01013 -11.39008 -4.06426 -3.79932 13 H(1) 0.00499 22.31352 7.96202 7.44299 14 H(1) 0.00445 19.88963 7.09711 6.63446 15 C(13) 0.00000 -0.00418 -0.00149 -0.00140 16 H(1) 0.00000 -0.00022 -0.00008 -0.00007 17 H(1) 0.00000 0.00285 0.00102 0.00095 18 H(1) 0.00000 -0.00533 -0.00190 -0.00178 19 O(17) -0.00001 0.00722 0.00258 0.00241 20 H(1) 0.00000 0.01901 0.00678 0.00634 21 O(17) 0.03946 -23.91852 -8.53472 -7.97836 22 O(17) 0.03836 -23.25305 -8.29727 -7.75638 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001080 -0.000607 -0.000473 2 Atom 0.001275 -0.000637 -0.000638 3 Atom 0.001236 -0.000526 -0.000710 4 Atom 0.000811 -0.000405 -0.000406 5 Atom 0.002267 -0.001148 -0.001120 6 Atom 0.005674 -0.003045 -0.002629 7 Atom 0.007519 -0.003396 -0.004123 8 Atom 0.003796 -0.002652 -0.001144 9 Atom 0.004407 -0.000887 -0.003521 10 Atom 0.001959 0.000168 -0.002127 11 Atom 0.004376 -0.001099 -0.003278 12 Atom 0.001945 0.004521 -0.006466 13 Atom -0.005482 0.014019 -0.008537 14 Atom -0.000519 -0.002628 0.003148 15 Atom 0.001469 -0.000790 -0.000679 16 Atom 0.001453 -0.000906 -0.000547 17 Atom 0.001324 -0.000690 -0.000633 18 Atom 0.000867 -0.000464 -0.000403 19 Atom 0.001196 -0.000507 -0.000688 20 Atom 0.000820 -0.000369 -0.000451 21 Atom -0.570057 0.168943 0.401114 22 Atom -1.038553 0.280753 0.757800 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000262 0.000533 -0.000087 2 Atom -0.000252 0.000226 -0.000027 3 Atom -0.000602 0.000065 -0.000027 4 Atom -0.000111 0.000093 -0.000010 5 Atom 0.000282 0.000044 -0.000008 6 Atom 0.001252 0.001519 0.000631 7 Atom -0.002533 -0.000158 0.000008 8 Atom 0.000197 0.002811 0.000102 9 Atom 0.005591 0.001017 0.000161 10 Atom 0.003265 0.000793 0.000410 11 Atom 0.005031 -0.002911 -0.001887 12 Atom 0.011875 0.004173 0.008706 13 Atom 0.007935 0.000465 0.004501 14 Atom 0.007286 0.008997 0.009885 15 Atom 0.000264 -0.000575 -0.000077 16 Atom -0.000136 -0.000913 0.000042 17 Atom 0.000687 -0.000773 -0.000258 18 Atom 0.000149 -0.000316 -0.000039 19 Atom 0.000763 0.000312 0.000172 20 Atom 0.000365 0.000147 0.000044 21 Atom -0.481271 0.591253 -1.048851 22 Atom -0.948229 1.064398 -2.006166 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.347 -0.124 -0.116 -0.0044 0.8915 0.4530 1 H(1) Bbb -0.0006 -0.339 -0.121 -0.113 -0.3271 -0.4294 0.8418 Bcc 0.0013 0.686 0.245 0.229 0.9450 -0.1445 0.2935 Baa -0.0007 -0.090 -0.032 -0.030 0.1638 0.8978 -0.4088 2 C(13) Bbb -0.0007 -0.089 -0.032 -0.030 -0.0509 0.4215 0.9054 Bcc 0.0013 0.179 0.064 0.060 0.9852 -0.1275 0.1148 Baa -0.0007 -0.384 -0.137 -0.128 0.1884 0.6879 0.7010 3 H(1) Bbb -0.0007 -0.377 -0.134 -0.126 -0.2296 -0.6631 0.7124 Bcc 0.0014 0.760 0.271 0.254 0.9549 -0.2951 0.0330 Baa -0.0004 -0.222 -0.079 -0.074 0.0378 0.8549 0.5173 4 H(1) Bbb -0.0004 -0.220 -0.078 -0.073 -0.1113 -0.5109 0.8524 Bcc 0.0008 0.442 0.158 0.147 0.9931 -0.0898 0.0758 Baa -0.0012 -0.157 -0.056 -0.053 -0.0824 0.9720 0.2201 5 C(13) Bbb -0.0011 -0.150 -0.054 -0.050 0.0058 -0.2204 0.9754 Bcc 0.0023 0.307 0.110 0.103 0.9966 0.0817 0.0125 Baa -0.0035 -0.470 -0.168 -0.157 -0.0199 0.8270 -0.5618 6 C(13) Bbb -0.0026 -0.354 -0.126 -0.118 -0.2295 0.5431 0.8077 Bcc 0.0061 0.824 0.294 0.275 0.9731 0.1450 0.1790 Baa -0.0041 -2.203 -0.786 -0.735 0.0445 0.1431 0.9887 7 H(1) Bbb -0.0040 -2.108 -0.752 -0.703 0.2113 0.9660 -0.1493 Bcc 0.0081 4.311 1.538 1.438 0.9764 -0.2155 -0.0128 Baa -0.0027 -1.419 -0.506 -0.473 -0.0063 0.9984 -0.0556 8 H(1) Bbb -0.0024 -1.289 -0.460 -0.430 -0.4131 0.0481 0.9094 Bcc 0.0051 2.707 0.966 0.903 0.9107 0.0287 0.4122 Baa -0.0046 -0.616 -0.220 -0.206 -0.5191 0.7668 0.3776 9 C(13) Bbb -0.0034 -0.460 -0.164 -0.154 0.1378 -0.3609 0.9224 Bcc 0.0080 1.077 0.384 0.359 0.8436 0.5308 0.0817 Baa -0.0024 -1.302 -0.465 -0.434 -0.5414 0.5822 0.6066 10 H(1) Bbb -0.0021 -1.133 -0.404 -0.378 0.2875 -0.5498 0.7842 Bcc 0.0046 2.436 0.869 0.812 0.7901 0.5990 0.1303 Baa -0.0044 -2.330 -0.831 -0.777 0.0053 0.4939 0.8695 11 H(1) Bbb -0.0040 -2.149 -0.767 -0.717 -0.5688 0.7166 -0.4037 Bcc 0.0084 4.480 1.598 1.494 0.8225 0.4924 -0.2847 Baa -0.0119 -1.600 -0.571 -0.534 0.2955 -0.6049 0.7394 12 C(13) Bbb -0.0067 -0.901 -0.322 -0.301 0.7437 -0.3401 -0.5755 Bcc 0.0186 2.501 0.892 0.834 0.5996 0.7200 0.3494 Baa -0.0100 -5.310 -1.895 -1.771 0.4621 -0.3090 0.8313 13 H(1) Bbb -0.0076 -4.070 -1.452 -1.358 0.8256 -0.1923 -0.5304 Bcc 0.0176 9.380 3.347 3.129 0.3238 0.9314 0.1663 Baa -0.0101 -5.389 -1.923 -1.797 -0.1378 0.8364 -0.5305 14 H(1) Bbb -0.0077 -4.134 -1.475 -1.379 0.8348 -0.1902 -0.5167 Bcc 0.0178 9.523 3.398 3.176 0.5331 0.5141 0.6720 Baa -0.0008 -0.112 -0.040 -0.037 0.1097 0.6603 0.7429 15 C(13) Bbb -0.0008 -0.109 -0.039 -0.036 -0.2435 0.7425 -0.6240 Bcc 0.0016 0.221 0.079 0.074 0.9637 0.1124 -0.2422 Baa -0.0009 -0.490 -0.175 -0.164 0.2200 0.8695 0.4421 16 H(1) Bbb -0.0009 -0.478 -0.170 -0.159 0.2909 -0.4911 0.8211 Bcc 0.0018 0.968 0.345 0.323 0.9311 -0.0520 -0.3610 Baa -0.0009 -0.492 -0.175 -0.164 0.0205 0.7170 0.6967 17 H(1) Bbb -0.0009 -0.473 -0.169 -0.158 0.4233 -0.6376 0.6437 Bcc 0.0018 0.964 0.344 0.322 0.9058 0.2817 -0.3166 Baa -0.0005 -0.258 -0.092 -0.086 0.0434 0.8194 0.5716 18 H(1) Bbb -0.0005 -0.253 -0.090 -0.085 0.2483 -0.5631 0.7882 Bcc 0.0010 0.511 0.182 0.171 0.9677 0.1077 -0.2279 Baa -0.0008 0.060 0.021 0.020 -0.2375 0.8335 -0.4988 19 O(17) Bbb -0.0007 0.052 0.018 0.017 -0.3077 0.4225 0.8525 Bcc 0.0015 -0.112 -0.040 -0.037 0.9214 0.3560 0.1561 Baa -0.0005 -0.252 -0.090 -0.084 -0.2088 0.8967 -0.3902 20 H(1) Bbb -0.0005 -0.250 -0.089 -0.083 -0.2040 0.3503 0.9142 Bcc 0.0009 0.502 0.179 0.167 0.9564 0.2705 0.1098 Baa -0.8507 61.558 21.965 20.533 0.8706 -0.0872 -0.4842 21 O(17) Bbb -0.7560 54.706 19.520 18.248 0.3647 0.7750 0.5161 Bcc 1.6068 -116.264 -41.486 -38.781 0.3303 -0.6259 0.7065 Baa -1.5371 111.227 39.688 37.101 0.9425 0.2609 -0.2090 22 O(17) Bbb -1.5009 108.604 38.753 36.227 -0.0531 0.7341 0.6770 Bcc 3.0380 -219.831 -78.441 -73.328 0.3301 -0.6270 0.7057 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000133180 -0.000675204 0.003102027 2 6 0.000892360 -0.001043937 0.000680181 3 1 -0.000379528 -0.002993454 -0.001107247 4 1 0.003220175 -0.000198093 -0.000152435 5 6 -0.000886711 -0.004202175 -0.002090153 6 6 -0.000552828 -0.000749565 0.000486303 7 1 -0.001040192 -0.002523292 -0.001158721 8 1 -0.000316136 -0.000588359 0.002965781 9 6 -0.000309005 0.000711506 -0.000469490 10 1 0.001187508 0.002865137 0.001237497 11 1 -0.000086017 0.000800910 -0.003080960 12 6 0.002327975 0.005088789 0.002930018 13 1 -0.002201149 0.002354093 -0.000553023 14 1 -0.000830235 -0.000512296 0.002859540 15 6 0.000515201 0.000513876 -0.001539442 16 1 -0.000635554 -0.002256982 -0.002222898 17 1 -0.001055902 0.002266761 -0.001534889 18 1 0.002977158 0.000338136 -0.001124063 19 8 -0.005649271 0.005555325 0.005055555 20 1 0.008470917 0.002283945 -0.000548836 21 8 0.014366956 -0.002299625 -0.008717239 22 8 -0.019882542 -0.004735496 0.004982494 ------------------------------------------------------------------- Cartesian Forces: Max 0.019882542 RMS 0.004054637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020984979 RMS 0.003129224 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00276 0.00288 0.00295 0.00516 Eigenvalues --- 0.00802 0.01102 0.03243 0.03502 0.04264 Eigenvalues --- 0.04726 0.04844 0.05308 0.05414 0.05430 Eigenvalues --- 0.05480 0.05546 0.05548 0.05865 0.06538 Eigenvalues --- 0.08475 0.08674 0.11378 0.12293 0.12460 Eigenvalues --- 0.13567 0.15969 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16578 Eigenvalues --- 0.21935 0.21976 0.21988 0.25000 0.28460 Eigenvalues --- 0.28780 0.28865 0.28915 0.30472 0.33931 Eigenvalues --- 0.34022 0.34038 0.34111 0.34143 0.34165 Eigenvalues --- 0.34184 0.34185 0.34309 0.34317 0.34374 Eigenvalues --- 0.34458 0.36070 0.38959 0.54061 0.61306 RFO step: Lambda=-2.67875657D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02987355 RMS(Int)= 0.00012817 Iteration 2 RMS(Cart)= 0.00018986 RMS(Int)= 0.00000809 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06798 -0.00313 0.00000 -0.00906 -0.00906 2.05892 R2 2.07019 -0.00315 0.00000 -0.00914 -0.00914 2.06105 R3 2.07293 -0.00316 0.00000 -0.00921 -0.00921 2.06372 R4 2.90285 -0.00658 0.00000 -0.02259 -0.02259 2.88026 R5 2.91143 -0.00738 0.00000 -0.02568 -0.02568 2.88576 R6 2.90464 -0.00670 0.00000 -0.02307 -0.02307 2.88156 R7 2.72994 -0.00946 0.00000 -0.02412 -0.02412 2.70581 R8 2.07089 -0.00296 0.00000 -0.00859 -0.00859 2.06230 R9 2.07446 -0.00304 0.00000 -0.00888 -0.00888 2.06558 R10 2.90180 -0.00666 0.00000 -0.02282 -0.02282 2.87898 R11 2.07052 -0.00334 0.00000 -0.00969 -0.00969 2.06084 R12 2.07143 -0.00316 0.00000 -0.00919 -0.00919 2.06224 R13 2.87032 -0.00636 0.00000 -0.02069 -0.02069 2.84963 R14 2.06704 -0.00323 0.00000 -0.00933 -0.00933 2.05771 R15 2.06813 -0.00296 0.00000 -0.00856 -0.00856 2.05956 R16 2.77272 -0.00949 0.00000 -0.02610 -0.02610 2.74662 R17 2.07021 -0.00315 0.00000 -0.00916 -0.00916 2.06106 R18 2.06565 -0.00288 0.00000 -0.00829 -0.00829 2.05736 R19 2.07266 -0.00313 0.00000 -0.00914 -0.00914 2.06352 R20 1.82676 -0.00873 0.00000 -0.01607 -0.01607 1.81070 R21 2.49922 -0.02098 0.00000 -0.03408 -0.03408 2.46514 A1 1.89475 0.00056 0.00000 0.00327 0.00326 1.89801 A2 1.88879 0.00063 0.00000 0.00424 0.00423 1.89302 A3 1.92698 -0.00044 0.00000 -0.00261 -0.00261 1.92437 A4 1.87871 0.00070 0.00000 0.00417 0.00416 1.88287 A5 1.94050 -0.00066 0.00000 -0.00426 -0.00426 1.93624 A6 1.93246 -0.00071 0.00000 -0.00429 -0.00430 1.92816 A7 1.91372 -0.00002 0.00000 -0.00142 -0.00144 1.91228 A8 1.92662 0.00025 0.00000 -0.00048 -0.00050 1.92612 A9 1.91021 -0.00011 0.00000 0.00182 0.00182 1.91202 A10 1.96263 -0.00059 0.00000 -0.00580 -0.00580 1.95683 A11 1.83495 0.00043 0.00000 0.00478 0.00479 1.83973 A12 1.91326 0.00004 0.00000 0.00151 0.00151 1.91478 A13 1.89359 0.00058 0.00000 -0.00027 -0.00031 1.89328 A14 1.87365 0.00066 0.00000 0.00401 0.00403 1.87768 A15 2.00889 -0.00215 0.00000 -0.01098 -0.01099 1.99790 A16 1.86521 -0.00022 0.00000 0.00355 0.00354 1.86875 A17 1.91966 0.00054 0.00000 -0.00011 -0.00015 1.91951 A18 1.89716 0.00071 0.00000 0.00492 0.00493 1.90209 A19 1.90685 0.00052 0.00000 0.00247 0.00247 1.90933 A20 1.93926 0.00027 0.00000 -0.00099 -0.00100 1.93826 A21 1.97857 -0.00176 0.00000 -0.00914 -0.00914 1.96942 A22 1.86493 -0.00014 0.00000 0.00360 0.00359 1.86852 A23 1.87581 0.00051 0.00000 0.00252 0.00251 1.87833 A24 1.89398 0.00069 0.00000 0.00238 0.00236 1.89634 A25 1.96255 -0.00010 0.00000 -0.00121 -0.00121 1.96134 A26 1.97109 -0.00036 0.00000 -0.00424 -0.00425 1.96684 A27 1.88487 -0.00093 0.00000 -0.00468 -0.00469 1.88019 A28 1.91032 0.00031 0.00000 0.00388 0.00387 1.91419 A29 1.86292 0.00060 0.00000 0.00444 0.00443 1.86735 A30 1.86616 0.00056 0.00000 0.00235 0.00233 1.86849 A31 1.93989 -0.00071 0.00000 -0.00445 -0.00446 1.93543 A32 1.94009 -0.00053 0.00000 -0.00340 -0.00341 1.93668 A33 1.92654 -0.00063 0.00000 -0.00363 -0.00364 1.92290 A34 1.89515 0.00061 0.00000 0.00326 0.00325 1.89840 A35 1.87793 0.00073 0.00000 0.00483 0.00482 1.88275 A36 1.88212 0.00062 0.00000 0.00400 0.00400 1.88612 A37 1.89949 -0.00190 0.00000 -0.01170 -0.01170 1.88779 A38 1.95151 -0.00371 0.00000 -0.01466 -0.01466 1.93684 D1 1.00969 0.00032 0.00000 0.00439 0.00440 1.01408 D2 -3.10194 -0.00027 0.00000 -0.00428 -0.00429 -3.10622 D3 -0.99462 -0.00013 0.00000 -0.00155 -0.00155 -0.99618 D4 -1.09447 0.00035 0.00000 0.00483 0.00484 -1.08963 D5 1.07710 -0.00024 0.00000 -0.00384 -0.00384 1.07325 D6 -3.09878 -0.00010 0.00000 -0.00111 -0.00111 -3.09989 D7 3.10111 0.00037 0.00000 0.00522 0.00522 3.10633 D8 -1.01051 -0.00022 0.00000 -0.00346 -0.00346 -1.01397 D9 1.09680 -0.00008 0.00000 -0.00073 -0.00073 1.09607 D10 1.06143 0.00006 0.00000 -0.02198 -0.02198 1.03945 D11 -0.94843 -0.00031 0.00000 -0.02805 -0.02805 -0.97648 D12 -3.06291 -0.00031 0.00000 -0.03019 -0.03017 -3.09309 D13 -1.08904 0.00016 0.00000 -0.01628 -0.01629 -1.10533 D14 -3.09890 -0.00020 0.00000 -0.02235 -0.02236 -3.12127 D15 1.06980 -0.00020 0.00000 -0.02449 -0.02449 1.04531 D16 3.11336 0.00016 0.00000 -0.01795 -0.01795 3.09541 D17 1.10350 -0.00021 0.00000 -0.02403 -0.02403 1.07948 D18 -1.01098 -0.00021 0.00000 -0.02616 -0.02615 -1.03713 D19 -1.11186 0.00004 0.00000 -0.00179 -0.00179 -1.11364 D20 3.05821 0.00011 0.00000 -0.00056 -0.00056 3.05765 D21 0.97049 0.00009 0.00000 -0.00099 -0.00099 0.96951 D22 1.03139 -0.00022 0.00000 -0.00809 -0.00809 1.02330 D23 -1.08173 -0.00015 0.00000 -0.00686 -0.00686 -1.08859 D24 3.11374 -0.00017 0.00000 -0.00729 -0.00728 3.10645 D25 3.06585 -0.00001 0.00000 -0.00470 -0.00470 3.06114 D26 0.95273 0.00006 0.00000 -0.00348 -0.00348 0.94925 D27 -1.13499 0.00004 0.00000 -0.00390 -0.00390 -1.13889 D28 -1.06561 -0.00006 0.00000 -0.00139 -0.00139 -1.06700 D29 -3.11993 -0.00022 0.00000 -0.00321 -0.00321 -3.12313 D30 1.04980 0.00021 0.00000 0.00011 0.00010 1.04990 D31 0.92294 0.00025 0.00000 0.00412 0.00411 0.92706 D32 -1.13041 -0.00006 0.00000 -0.00123 -0.00124 -1.13165 D33 3.01435 0.00011 0.00000 0.00309 0.00308 3.01743 D34 3.06793 -0.00014 0.00000 -0.00442 -0.00441 3.06351 D35 1.01457 -0.00044 0.00000 -0.00977 -0.00976 1.00481 D36 -1.12385 -0.00027 0.00000 -0.00544 -0.00545 -1.12930 D37 -1.17870 0.00031 0.00000 0.00262 0.00263 -1.17607 D38 3.05113 0.00000 0.00000 -0.00273 -0.00272 3.04841 D39 0.91271 0.00017 0.00000 0.00160 0.00160 0.91430 D40 -3.07917 -0.00007 0.00000 -0.00118 -0.00118 -3.08036 D41 -0.90665 -0.00002 0.00000 -0.00029 -0.00030 -0.90695 D42 1.15318 -0.00016 0.00000 -0.00296 -0.00295 1.15023 D43 -0.97016 -0.00017 0.00000 -0.00205 -0.00205 -0.97221 D44 1.20236 -0.00012 0.00000 -0.00116 -0.00117 1.20120 D45 -3.02099 -0.00026 0.00000 -0.00382 -0.00382 -3.02481 D46 1.04069 0.00028 0.00000 0.00467 0.00468 1.04536 D47 -3.06998 0.00033 0.00000 0.00556 0.00556 -3.06442 D48 -1.01014 0.00019 0.00000 0.00290 0.00290 -1.00724 D49 -3.10462 0.00018 0.00000 0.00749 0.00749 -3.09713 D50 1.06455 0.00047 0.00000 0.00900 0.00901 1.07356 D51 -0.97863 -0.00046 0.00000 0.00116 0.00115 -0.97749 Item Value Threshold Converged? Maximum Force 0.020985 0.000450 NO RMS Force 0.003129 0.000300 NO Maximum Displacement 0.123577 0.001800 NO RMS Displacement 0.029845 0.001200 NO Predicted change in Energy=-1.356954D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.361275 1.415525 -1.626595 2 6 0 -2.530847 1.300149 -0.556541 3 1 0 -2.229672 2.219414 -0.052767 4 1 0 -3.600996 1.161117 -0.388986 5 6 0 -1.748186 0.105624 -0.023957 6 6 0 -0.261238 0.298253 -0.313523 7 1 0 0.070225 1.216050 0.175115 8 1 0 -0.151539 0.450399 -1.390368 9 6 0 0.621277 -0.867435 0.114689 10 1 0 0.234238 -1.791807 -0.315463 11 1 0 0.610328 -0.989774 1.199047 12 6 0 2.051356 -0.716472 -0.339203 13 1 0 2.661242 -1.581228 -0.082451 14 1 0 2.134399 -0.512789 -1.406649 15 6 0 -2.023062 -0.088245 1.463338 16 1 0 -1.667433 0.766943 2.039301 17 1 0 -1.536102 -0.988097 1.835385 18 1 0 -3.096401 -0.187082 1.638187 19 8 0 -2.126065 -1.073767 -0.742601 20 1 0 -3.061916 -1.222843 -0.600944 21 8 0 2.618766 0.425579 0.358130 22 8 0 3.844568 0.647250 -0.029140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089532 0.000000 3 H 1.772143 1.090662 0.000000 4 H 1.770115 1.092073 1.764529 0.000000 5 C 2.158742 1.524170 2.168126 2.163381 0.000000 6 C 2.717095 2.492785 2.762894 3.450248 1.527078 7 H 3.032843 2.703325 2.519563 3.714712 2.139928 8 H 2.422850 2.660535 3.039281 3.661508 2.129607 9 C 4.139999 3.883923 4.205306 4.711295 2.565233 10 H 4.329287 4.154997 4.714844 4.840886 2.759569 11 H 4.753960 4.265304 4.464474 4.988329 2.873712 12 C 5.066962 5.011046 5.198911 5.956249 3.900223 13 H 6.049015 5.956919 6.194095 6.843248 4.721435 14 H 4.896719 5.076805 5.323819 6.060722 4.167581 15 C 3.453027 2.503077 2.768854 2.735303 1.524857 16 H 3.786933 2.787147 2.608167 3.128996 2.168155 17 H 4.294602 3.456429 3.786065 3.718969 2.167570 18 H 3.710465 2.710819 3.066230 2.486299 2.160112 19 O 2.652044 2.415355 3.366251 2.700957 1.431853 20 H 2.916135 2.578661 3.583610 2.453324 1.955409 21 O 5.451600 5.302831 5.185947 6.307507 4.395297 22 O 6.454037 6.430424 6.274445 7.471945 5.618921 6 7 8 9 10 6 C 0.000000 7 H 1.091323 0.000000 8 H 1.093058 1.756741 0.000000 9 C 1.523493 2.155974 2.144558 0.000000 10 H 2.147988 3.052011 2.516293 1.090547 0.000000 11 H 2.169449 2.491146 3.059348 1.091292 1.754548 12 C 2.525553 2.814969 2.705417 1.507957 2.111593 13 H 3.482346 3.821581 3.708085 2.170212 2.447241 14 H 2.755321 3.122768 2.480627 2.174806 2.537162 15 C 2.531924 2.782544 3.454905 3.068961 3.340906 16 H 2.780797 2.587728 3.763078 3.407861 3.963390 17 H 2.810299 3.192968 3.793649 2.762181 2.899345 18 H 3.476042 3.759904 4.272088 4.074930 4.181512 19 O 2.354596 3.302901 2.577099 2.885378 2.503808 20 H 3.200022 4.044845 3.448655 3.768867 3.357059 21 O 2.960027 2.674585 3.276042 2.391885 3.325132 22 O 4.130414 3.822423 4.226176 3.564346 4.366402 11 12 13 14 15 11 H 0.000000 12 C 2.125434 0.000000 13 H 2.489640 1.088892 0.000000 14 H 3.056135 1.089873 1.781187 0.000000 15 C 2.795952 4.499412 5.153753 5.069669 0.000000 16 H 2.996710 4.656951 5.362198 5.288308 1.090665 17 H 2.238770 4.203864 4.652699 4.920293 1.088706 18 H 3.817983 5.539831 6.168849 6.061219 1.091970 19 O 3.356322 4.212034 4.859180 4.348242 2.418270 20 H 4.096298 5.144946 5.757761 5.306131 2.574449 21 O 2.596958 1.453448 2.055040 2.056597 4.799174 22 O 3.827349 2.274091 2.523730 2.483526 6.098977 16 17 18 19 20 16 H 0.000000 17 H 1.771720 0.000000 18 H 1.764371 1.764948 0.000000 19 O 3.367125 2.646017 2.719542 0.000000 20 H 3.588136 2.884252 2.467326 0.958179 0.000000 21 O 4.616748 4.630734 5.888721 5.096378 5.992267 22 O 5.888541 5.924730 7.187011 6.254549 7.178003 21 22 21 O 0.000000 22 O 1.304494 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 -2.352350 1.452311 -1.589313 2 6 0 -2.520587 1.314191 -0.521746 3 1 0 -2.217084 2.221867 0.001277 4 1 0 -3.590736 1.173416 -0.355650 5 6 0 -1.739250 0.107124 -0.016180 6 6 0 -0.252386 0.303398 -0.303717 7 1 0 0.081381 1.209881 0.204098 8 1 0 -0.143966 0.478530 -1.377193 9 6 0 0.628706 -0.872761 0.097976 10 1 0 0.239435 -1.786981 -0.351426 11 1 0 0.619099 -1.018423 1.179460 12 6 0 2.058393 -0.714504 -0.354663 13 1 0 2.667136 -1.585637 -0.117505 14 1 0 2.140260 -0.488004 -1.417593 15 6 0 -2.012330 -0.118283 1.466995 16 1 0 -1.654381 0.723681 2.060729 17 1 0 -1.526410 -1.026778 1.818846 18 1 0 -3.085588 -0.219024 1.641253 19 8 0 -2.120220 -1.055854 -0.759516 20 1 0 -3.056125 -1.206343 -0.619727 21 8 0 2.628798 0.411277 0.366284 22 8 0 3.854428 0.639141 -0.017923 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4492236 0.6662628 0.6465950 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 483.1609463595 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 483.1467238450 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r006-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.011189 -0.000660 0.000179 Ang= -1.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 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. 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. SCF Done: E(UwB97XD) = -462.046314577 A.U. after 15 cycles NFock= 15 Conv=0.77D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000076673 0.000130364 -0.000016730 2 6 -0.000451020 0.000601319 0.000003990 3 1 -0.000172593 0.000032321 -0.000112217 4 1 -0.000143206 0.000213189 -0.000142615 5 6 0.000052977 -0.001560814 -0.001655294 6 6 0.000224717 0.000219813 0.000660839 7 1 0.000106028 0.000107226 -0.000245956 8 1 0.000110570 0.000057366 -0.000006258 9 6 0.000059601 -0.000882187 -0.000894639 10 1 -0.000266256 -0.000049496 0.000241659 11 1 0.000124752 -0.000003101 -0.000103545 12 6 -0.000226140 0.002054504 0.002403175 13 1 0.000218601 -0.000118570 -0.000195984 14 1 -0.000071683 -0.000255174 -0.000146090 15 6 -0.000149509 0.000065410 0.000827591 16 1 -0.000043103 -0.000122125 0.000166769 17 1 -0.000384476 0.000096611 0.000163193 18 1 0.000000651 0.000001303 0.000238746 19 8 -0.000818807 0.001211590 0.000870480 20 1 0.000142830 -0.000670098 -0.000446019 21 8 0.004738462 -0.002036022 -0.003704580 22 8 -0.002975722 0.000906571 0.002093485 ------------------------------------------------------------------- Cartesian Forces: Max 0.004738462 RMS 0.001083302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004546212 RMS 0.000713192 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.28D-03 DEPred=-1.36D-03 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D-01 3.4445D-01 Trust test= 9.41D-01 RLast= 1.15D-01 DXMaxT set to 3.44D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00275 0.00288 0.00295 0.00516 Eigenvalues --- 0.00802 0.01101 0.03316 0.03555 0.04307 Eigenvalues --- 0.04757 0.04870 0.05352 0.05456 0.05460 Eigenvalues --- 0.05522 0.05582 0.05585 0.05845 0.06504 Eigenvalues --- 0.08381 0.08564 0.11339 0.12229 0.12380 Eigenvalues --- 0.13535 0.15969 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16226 0.16529 Eigenvalues --- 0.21869 0.21971 0.22212 0.24742 0.28557 Eigenvalues --- 0.28814 0.28891 0.30034 0.32109 0.33947 Eigenvalues --- 0.34028 0.34061 0.34119 0.34151 0.34172 Eigenvalues --- 0.34184 0.34261 0.34312 0.34352 0.34427 Eigenvalues --- 0.35335 0.36322 0.38880 0.53488 0.57043 RFO step: Lambda=-2.08606233D-04 EMin= 2.31864057D-03 Quartic linear search produced a step of -0.05525. Iteration 1 RMS(Cart)= 0.01695180 RMS(Int)= 0.00012239 Iteration 2 RMS(Cart)= 0.00016467 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05892 0.00002 0.00050 -0.00115 -0.00065 2.05827 R2 2.06105 -0.00007 0.00050 -0.00141 -0.00090 2.06015 R3 2.06372 0.00009 0.00051 -0.00096 -0.00046 2.06326 R4 2.88026 0.00129 0.00125 0.00124 0.00248 2.88275 R5 2.88576 0.00197 0.00142 0.00313 0.00455 2.89031 R6 2.88156 0.00146 0.00127 0.00174 0.00301 2.88457 R7 2.70581 -0.00048 0.00133 -0.00435 -0.00302 2.70279 R8 2.06230 0.00001 0.00047 -0.00110 -0.00063 2.06168 R9 2.06558 0.00003 0.00049 -0.00110 -0.00061 2.06497 R10 2.87898 0.00114 0.00126 0.00069 0.00195 2.88093 R11 2.06084 0.00004 0.00054 -0.00117 -0.00063 2.06020 R12 2.06224 -0.00010 0.00051 -0.00150 -0.00099 2.06125 R13 2.84963 0.00152 0.00114 0.00196 0.00310 2.85273 R14 2.05771 0.00017 0.00052 -0.00076 -0.00025 2.05746 R15 2.05956 0.00009 0.00047 -0.00088 -0.00041 2.05915 R16 2.74662 -0.00097 0.00144 -0.00600 -0.00455 2.74206 R17 2.06106 -0.00002 0.00051 -0.00127 -0.00076 2.06030 R18 2.05736 -0.00020 0.00046 -0.00163 -0.00117 2.05618 R19 2.06352 0.00004 0.00050 -0.00110 -0.00060 2.06292 R20 1.81070 -0.00010 0.00089 -0.00229 -0.00140 1.80929 R21 2.46514 -0.00326 0.00188 -0.00950 -0.00762 2.45752 A1 1.89801 -0.00017 -0.00018 -0.00070 -0.00088 1.89713 A2 1.89302 -0.00023 -0.00023 -0.00080 -0.00104 1.89199 A3 1.92437 0.00010 0.00014 0.00017 0.00031 1.92468 A4 1.88287 -0.00024 -0.00023 -0.00069 -0.00092 1.88195 A5 1.93624 0.00018 0.00024 0.00052 0.00075 1.93699 A6 1.92816 0.00033 0.00024 0.00143 0.00167 1.92982 A7 1.91228 -0.00011 0.00008 -0.00132 -0.00124 1.91104 A8 1.92612 -0.00024 0.00003 -0.00309 -0.00306 1.92306 A9 1.91202 0.00000 -0.00010 -0.00088 -0.00098 1.91104 A10 1.95683 0.00027 0.00032 0.00145 0.00176 1.95859 A11 1.83973 0.00012 -0.00026 0.00349 0.00322 1.84295 A12 1.91478 -0.00002 -0.00008 0.00060 0.00051 1.91529 A13 1.89328 -0.00039 0.00002 0.00091 0.00092 1.89420 A14 1.87768 -0.00053 -0.00022 -0.00249 -0.00271 1.87497 A15 1.99790 0.00169 0.00061 0.00697 0.00757 2.00547 A16 1.86875 0.00015 -0.00020 -0.00285 -0.00305 1.86570 A17 1.91951 -0.00047 0.00001 -0.00018 -0.00019 1.91932 A18 1.90209 -0.00055 -0.00027 -0.00302 -0.00328 1.89881 A19 1.90933 -0.00025 -0.00014 -0.00032 -0.00046 1.90887 A20 1.93826 -0.00009 0.00006 -0.00101 -0.00095 1.93731 A21 1.96942 0.00055 0.00051 0.00164 0.00214 1.97157 A22 1.86852 0.00002 -0.00020 -0.00111 -0.00131 1.86722 A23 1.87833 0.00005 -0.00014 0.00244 0.00230 1.88062 A24 1.89634 -0.00029 -0.00013 -0.00168 -0.00181 1.89453 A25 1.96134 -0.00009 0.00007 -0.00013 -0.00007 1.96127 A26 1.96684 -0.00054 0.00023 -0.00386 -0.00364 1.96321 A27 1.88019 0.00159 0.00026 0.00734 0.00759 1.88778 A28 1.91419 0.00001 -0.00021 -0.00282 -0.00304 1.91115 A29 1.86735 -0.00060 -0.00024 -0.00054 -0.00080 1.86656 A30 1.86849 -0.00036 -0.00013 0.00046 0.00034 1.86883 A31 1.93543 0.00020 0.00025 0.00080 0.00105 1.93648 A32 1.93668 0.00034 0.00019 0.00167 0.00186 1.93853 A33 1.92290 0.00020 0.00020 0.00034 0.00054 1.92344 A34 1.89840 -0.00022 -0.00018 -0.00023 -0.00041 1.89799 A35 1.88275 -0.00022 -0.00027 -0.00084 -0.00111 1.88164 A36 1.88612 -0.00033 -0.00022 -0.00188 -0.00210 1.88401 A37 1.88779 0.00147 0.00065 0.00707 0.00772 1.89551 A38 1.93684 0.00455 0.00081 0.01522 0.01603 1.95287 D1 1.01408 -0.00003 -0.00024 -0.00501 -0.00526 1.00883 D2 -3.10622 0.00007 0.00024 -0.00618 -0.00594 -3.11216 D3 -0.99618 -0.00011 0.00009 -0.00797 -0.00788 -1.00406 D4 -1.08963 -0.00001 -0.00027 -0.00458 -0.00485 -1.09448 D5 1.07325 0.00009 0.00021 -0.00575 -0.00554 1.06772 D6 -3.09989 -0.00009 0.00006 -0.00754 -0.00747 -3.10736 D7 3.10633 -0.00004 -0.00029 -0.00499 -0.00528 3.10105 D8 -1.01397 0.00006 0.00019 -0.00615 -0.00596 -1.01994 D9 1.09607 -0.00012 0.00004 -0.00794 -0.00790 1.08817 D10 1.03945 -0.00026 0.00121 -0.01440 -0.01319 1.02627 D11 -0.97648 0.00003 0.00155 -0.01022 -0.00867 -0.98515 D12 -3.09309 0.00001 0.00167 -0.00908 -0.00741 -3.10049 D13 -1.10533 -0.00006 0.00090 -0.01050 -0.00960 -1.11493 D14 -3.12127 0.00023 0.00124 -0.00632 -0.00508 -3.12635 D15 1.04531 0.00022 0.00135 -0.00518 -0.00382 1.04149 D16 3.09541 -0.00026 0.00099 -0.01418 -0.01320 3.08221 D17 1.07948 0.00004 0.00133 -0.01000 -0.00868 1.07080 D18 -1.03713 0.00002 0.00144 -0.00886 -0.00741 -1.04455 D19 -1.11364 -0.00004 0.00010 -0.02042 -0.02032 -1.13397 D20 3.05765 -0.00013 0.00003 -0.02180 -0.02177 3.03588 D21 0.96951 -0.00006 0.00005 -0.02074 -0.02068 0.94882 D22 1.02330 -0.00017 0.00045 -0.02332 -0.02288 1.00042 D23 -1.08859 -0.00026 0.00038 -0.02470 -0.02433 -1.11292 D24 3.10645 -0.00019 0.00040 -0.02364 -0.02324 3.08321 D25 3.06114 0.00013 0.00026 -0.01774 -0.01748 3.04366 D26 0.94925 0.00004 0.00019 -0.01912 -0.01893 0.93032 D27 -1.13889 0.00011 0.00022 -0.01806 -0.01784 -1.15674 D28 -1.06700 0.00005 0.00008 -0.00114 -0.00106 -1.06807 D29 -3.12313 0.00012 0.00018 -0.00106 -0.00088 -3.12401 D30 1.04990 -0.00025 -0.00001 -0.00514 -0.00515 1.04475 D31 0.92706 -0.00029 -0.00023 -0.01895 -0.01918 0.90787 D32 -1.13165 -0.00010 0.00007 -0.01679 -0.01672 -1.14837 D33 3.01743 -0.00005 -0.00017 -0.01503 -0.01521 3.00222 D34 3.06351 0.00006 0.00024 -0.01288 -0.01264 3.05088 D35 1.00481 0.00025 0.00054 -0.01071 -0.01017 0.99463 D36 -1.12930 0.00030 0.00030 -0.00896 -0.00866 -1.13796 D37 -1.17607 -0.00034 -0.00015 -0.01820 -0.01834 -1.19441 D38 3.04841 -0.00015 0.00015 -0.01603 -0.01588 3.03254 D39 0.91430 -0.00010 -0.00009 -0.01428 -0.01436 0.89994 D40 -3.08036 0.00023 0.00007 0.00279 0.00286 -3.07750 D41 -0.90695 -0.00025 0.00002 -0.00413 -0.00411 -0.91106 D42 1.15023 0.00001 0.00016 -0.00110 -0.00094 1.14928 D43 -0.97221 0.00029 0.00011 0.00507 0.00519 -0.96702 D44 1.20120 -0.00019 0.00006 -0.00185 -0.00178 1.19942 D45 -3.02481 0.00007 0.00021 0.00118 0.00139 -3.02342 D46 1.04536 0.00019 -0.00026 0.00419 0.00393 1.04929 D47 -3.06442 -0.00029 -0.00031 -0.00273 -0.00303 -3.06745 D48 -1.00724 -0.00003 -0.00016 0.00030 0.00013 -1.00711 D49 -3.09713 0.00017 -0.00041 0.00658 0.00616 -3.09097 D50 1.07356 -0.00026 -0.00050 0.00301 0.00251 1.07606 D51 -0.97749 0.00020 -0.00006 0.00632 0.00627 -0.97122 Item Value Threshold Converged? Maximum Force 0.004546 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.074583 0.001800 NO RMS Displacement 0.016930 0.001200 NO Predicted change in Energy=-1.084622D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.348985 1.427351 -1.621584 2 6 0 -2.529002 1.302864 -0.554611 3 1 0 -2.232932 2.217848 -0.041143 4 1 0 -3.600903 1.164520 -0.399734 5 6 0 -1.751424 0.102564 -0.023804 6 6 0 -0.260410 0.295488 -0.304837 7 1 0 0.067270 1.216720 0.179127 8 1 0 -0.146883 0.444545 -1.381388 9 6 0 0.629625 -0.864503 0.126938 10 1 0 0.238958 -1.793910 -0.287968 11 1 0 0.628868 -0.974888 1.212104 12 6 0 2.057640 -0.716531 -0.339712 13 1 0 2.669483 -1.579327 -0.081585 14 1 0 2.128650 -0.527518 -1.410498 15 6 0 -2.037834 -0.095056 1.462455 16 1 0 -1.665876 0.747079 2.046517 17 1 0 -1.575570 -1.008167 1.831872 18 1 0 -3.113562 -0.170072 1.632411 19 8 0 -2.130712 -1.070440 -0.748950 20 1 0 -3.066367 -1.223115 -0.615054 21 8 0 2.637352 0.430029 0.334710 22 8 0 3.854284 0.661284 -0.061263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089190 0.000000 3 H 1.770917 1.090185 0.000000 4 H 1.768981 1.091832 1.763358 0.000000 5 C 2.159870 1.525485 2.169465 2.165559 0.000000 6 C 2.716079 2.494736 2.766920 3.452987 1.529484 7 H 3.020797 2.699337 2.518274 3.713933 2.142468 8 H 2.423398 2.663600 3.048354 3.662276 2.129445 9 C 4.145123 3.890876 4.209914 4.721407 2.574361 10 H 4.341947 4.162056 4.718619 4.848642 2.761886 11 H 4.761108 4.275697 4.467000 5.006601 2.890357 12 C 5.065350 5.016117 5.206605 5.963310 3.908923 13 H 6.049523 5.962803 6.201117 6.851836 4.730381 14 H 4.890326 5.077063 5.332501 6.059077 4.168320 15 C 3.453380 2.502795 2.765573 2.738150 1.526451 16 H 3.792673 2.796381 2.615920 3.146860 2.170011 17 H 4.296077 3.456183 3.787808 3.715186 2.169835 18 H 3.704702 2.700799 3.046055 2.479566 2.161666 19 O 2.654824 2.414326 3.365156 2.697861 1.430257 20 H 2.924501 2.583212 3.586672 2.456195 1.958591 21 O 5.448421 5.314503 5.201657 6.324137 4.415554 22 O 6.442206 6.434389 6.283113 7.479815 5.633608 6 7 8 9 10 6 C 0.000000 7 H 1.090992 0.000000 8 H 1.092734 1.754230 0.000000 9 C 1.524523 2.156492 2.142806 0.000000 10 H 2.148310 3.051483 2.520937 1.090213 0.000000 11 H 2.169281 2.487082 3.056596 1.090766 1.753010 12 C 2.529576 2.822805 2.700576 1.509598 2.114481 13 H 3.485548 3.828493 3.703709 2.171514 2.448692 14 H 2.758157 3.133458 2.474632 2.173556 2.536683 15 C 2.536746 2.792695 3.457500 3.080745 3.336745 16 H 2.776352 2.590656 3.761568 3.398721 3.941425 17 H 2.827488 3.221896 3.804808 2.791115 2.898901 18 H 3.479965 3.762037 4.273397 4.093914 4.190954 19 O 2.358183 3.305080 2.575022 2.903283 2.520169 20 H 3.205587 4.050086 3.448441 3.786754 3.370157 21 O 2.970546 2.692287 3.270652 2.397905 3.329554 22 O 4.138096 3.835072 4.218891 3.572377 4.376067 11 12 13 14 15 11 H 0.000000 12 C 2.125152 0.000000 13 H 2.490599 1.088760 0.000000 14 H 3.054100 1.089657 1.778992 0.000000 15 C 2.819234 4.517404 5.171648 5.079416 0.000000 16 H 2.987853 4.658413 5.360626 5.289043 1.090262 17 H 2.290146 4.242764 4.691270 4.946235 1.088085 18 H 3.850996 5.561405 6.194142 6.071890 1.091652 19 O 3.386761 4.223153 4.873009 4.344488 2.418742 20 H 4.129756 5.156344 5.771606 5.301395 2.578069 21 O 2.603386 1.451038 2.052278 2.054610 4.837859 22 O 3.834297 2.281193 2.534661 2.492288 6.132766 16 17 18 19 20 16 H 0.000000 17 H 1.770626 0.000000 18 H 1.763078 1.762841 0.000000 19 O 3.366612 2.640587 2.729017 0.000000 20 H 3.595413 2.873347 2.482383 0.957437 0.000000 21 O 4.642044 4.696660 5.925974 5.114700 6.013929 22 O 5.909507 5.987851 7.218766 6.268331 7.193960 21 22 21 O 0.000000 22 O 1.300461 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 -2.332459 1.507207 -1.551678 2 6 0 -2.516019 1.333327 -0.492241 3 1 0 -2.218047 2.221986 0.064537 4 1 0 -3.588868 1.191960 -0.346958 5 6 0 -1.744430 0.106398 -0.016427 6 6 0 -0.251905 0.306615 -0.284019 7 1 0 0.077784 1.202781 0.243668 8 1 0 -0.134716 0.505743 -1.352046 9 6 0 0.632574 -0.875821 0.095077 10 1 0 0.239667 -1.783162 -0.364185 11 1 0 0.628271 -1.037158 1.173837 12 6 0 2.062470 -0.711528 -0.360213 13 1 0 2.670363 -1.587858 -0.141334 14 1 0 2.137275 -0.472595 -1.420716 15 6 0 -2.035865 -0.159861 1.458098 16 1 0 -1.662480 0.652415 2.082167 17 1 0 -1.578057 -1.091116 1.785368 18 1 0 -3.112351 -0.238666 1.621414 19 8 0 -2.125964 -1.029709 -0.797020 20 1 0 -3.062561 -1.184926 -0.673000 21 8 0 2.644474 0.399784 0.369012 22 8 0 3.863394 0.644751 -0.012332 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4465762 0.6623795 0.6428336 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 482.5645234336 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 482.5503089978 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.44D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r006-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.012067 0.000778 0.000555 Ang= -1.39 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 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. 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. SCF Done: E(UwB97XD) = -462.046413918 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000009241 0.000102189 -0.000280056 2 6 0.000085048 0.000382784 -0.000034743 3 1 -0.000000982 0.000264549 0.000089162 4 1 -0.000188972 -0.000063435 0.000001691 5 6 -0.000206255 -0.000716641 -0.000484416 6 6 -0.000079055 -0.000064471 0.000008207 7 1 -0.000020227 0.000192495 0.000102299 8 1 -0.000030169 0.000115096 -0.000337676 9 6 -0.000078588 0.000209989 0.000200365 10 1 0.000060864 -0.000264372 -0.000155090 11 1 -0.000126991 -0.000059133 0.000443535 12 6 0.000496310 0.000736692 0.000243633 13 1 0.000123341 -0.000461350 -0.000047506 14 1 0.000044128 -0.000155211 -0.000484802 15 6 0.000064386 0.000163458 0.000241895 16 1 0.000067844 0.000149117 0.000193810 17 1 0.000291195 -0.000304801 0.000072946 18 1 -0.000246999 -0.000025615 0.000084727 19 8 0.000839704 0.000313739 0.000048523 20 1 -0.000482702 -0.000194389 0.000072128 21 8 -0.000067051 -0.000075127 0.000016931 22 8 -0.000554071 -0.000245564 0.000004438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839704 RMS 0.000273817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000667307 RMS 0.000210877 Search for a local minimum. Step number 3 out of a maximum of 120 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= -9.93D-05 DEPred=-1.08D-04 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 8.91D-02 DXNew= 5.7929D-01 2.6744D-01 Trust test= 9.16D-01 RLast= 8.91D-02 DXMaxT set to 3.44D-01 ITU= 1 1 0 Eigenvalues --- 0.00227 0.00282 0.00286 0.00297 0.00516 Eigenvalues --- 0.00798 0.01099 0.03287 0.03558 0.04295 Eigenvalues --- 0.04763 0.04862 0.05303 0.05364 0.05447 Eigenvalues --- 0.05515 0.05572 0.05578 0.06118 0.06489 Eigenvalues --- 0.08407 0.08652 0.11363 0.12282 0.12435 Eigenvalues --- 0.13584 0.15773 0.15970 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16159 0.16526 Eigenvalues --- 0.21937 0.21983 0.22796 0.26220 0.28779 Eigenvalues --- 0.28817 0.29223 0.29937 0.31402 0.33952 Eigenvalues --- 0.34030 0.34058 0.34140 0.34150 0.34171 Eigenvalues --- 0.34184 0.34265 0.34327 0.34352 0.34416 Eigenvalues --- 0.35440 0.37008 0.39090 0.53606 0.54984 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.39891795D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92239 0.07761 Iteration 1 RMS(Cart)= 0.00561775 RMS(Int)= 0.00001293 Iteration 2 RMS(Cart)= 0.00001706 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05827 0.00029 0.00005 0.00064 0.00069 2.05896 R2 2.06015 0.00026 0.00007 0.00054 0.00061 2.06076 R3 2.06326 0.00019 0.00004 0.00043 0.00046 2.06373 R4 2.88275 0.00067 -0.00019 0.00253 0.00234 2.88509 R5 2.89031 -0.00024 -0.00035 0.00003 -0.00033 2.88998 R6 2.88457 0.00055 -0.00023 0.00225 0.00201 2.88659 R7 2.70279 -0.00025 0.00023 -0.00116 -0.00092 2.70187 R8 2.06168 0.00020 0.00005 0.00042 0.00047 2.06214 R9 2.06497 0.00035 0.00005 0.00081 0.00086 2.06583 R10 2.88093 0.00025 -0.00015 0.00110 0.00095 2.88188 R11 2.06020 0.00026 0.00005 0.00058 0.00063 2.06083 R12 2.06125 0.00045 0.00008 0.00101 0.00109 2.06234 R13 2.85273 0.00010 -0.00024 0.00084 0.00060 2.85332 R14 2.05746 0.00042 0.00002 0.00107 0.00109 2.05855 R15 2.05915 0.00045 0.00003 0.00112 0.00115 2.06031 R16 2.74206 -0.00049 0.00035 -0.00209 -0.00173 2.74033 R17 2.06030 0.00024 0.00006 0.00050 0.00056 2.06086 R18 2.05618 0.00040 0.00009 0.00085 0.00094 2.05713 R19 2.06292 0.00026 0.00005 0.00058 0.00062 2.06355 R20 1.80929 0.00051 0.00011 0.00060 0.00071 1.81000 R21 2.45752 -0.00056 0.00059 -0.00223 -0.00164 2.45587 A1 1.89713 -0.00009 0.00007 -0.00041 -0.00035 1.89678 A2 1.89199 -0.00003 0.00008 -0.00058 -0.00050 1.89149 A3 1.92468 0.00010 -0.00002 0.00063 0.00060 1.92529 A4 1.88195 -0.00003 0.00007 -0.00035 -0.00028 1.88167 A5 1.93699 0.00012 -0.00006 0.00095 0.00089 1.93788 A6 1.92982 -0.00008 -0.00013 -0.00029 -0.00042 1.92941 A7 1.91104 0.00007 0.00010 -0.00008 0.00001 1.91106 A8 1.92306 0.00010 0.00024 0.00095 0.00119 1.92425 A9 1.91104 0.00010 0.00008 0.00200 0.00208 1.91312 A10 1.95859 -0.00020 -0.00014 -0.00204 -0.00217 1.95642 A11 1.84295 -0.00014 -0.00025 -0.00162 -0.00187 1.84108 A12 1.91529 0.00008 -0.00004 0.00079 0.00074 1.91603 A13 1.89420 0.00012 -0.00007 -0.00027 -0.00034 1.89386 A14 1.87497 0.00013 0.00021 0.00005 0.00026 1.87524 A15 2.00547 -0.00057 -0.00059 -0.00128 -0.00187 2.00360 A16 1.86570 -0.00009 0.00024 -0.00015 0.00009 1.86578 A17 1.91932 0.00020 0.00002 0.00050 0.00051 1.91983 A18 1.89881 0.00024 0.00025 0.00121 0.00146 1.90027 A19 1.90887 0.00010 0.00004 0.00032 0.00036 1.90923 A20 1.93731 -0.00010 0.00007 -0.00035 -0.00028 1.93703 A21 1.97157 0.00004 -0.00017 0.00058 0.00041 1.97198 A22 1.86722 0.00000 0.00010 -0.00030 -0.00020 1.86701 A23 1.88062 -0.00017 -0.00018 -0.00133 -0.00151 1.87911 A24 1.89453 0.00012 0.00014 0.00101 0.00115 1.89568 A25 1.96127 0.00000 0.00001 -0.00058 -0.00058 1.96069 A26 1.96321 0.00008 0.00028 -0.00057 -0.00029 1.96291 A27 1.88778 -0.00050 -0.00059 -0.00045 -0.00103 1.88675 A28 1.91115 -0.00012 0.00024 -0.00170 -0.00146 1.90969 A29 1.86656 0.00029 0.00006 0.00171 0.00177 1.86833 A30 1.86883 0.00026 -0.00003 0.00187 0.00184 1.87067 A31 1.93648 0.00011 -0.00008 0.00077 0.00069 1.93717 A32 1.93853 -0.00018 -0.00014 -0.00087 -0.00102 1.93751 A33 1.92344 0.00009 -0.00004 0.00085 0.00080 1.92424 A34 1.89799 -0.00002 0.00003 -0.00061 -0.00058 1.89741 A35 1.88164 -0.00006 0.00009 -0.00019 -0.00010 1.88154 A36 1.88401 0.00005 0.00016 0.00004 0.00021 1.88422 A37 1.89551 0.00017 -0.00060 0.00231 0.00171 1.89722 A38 1.95287 -0.00054 -0.00124 0.00086 -0.00038 1.95249 D1 1.00883 0.00003 0.00041 -0.00533 -0.00492 1.00390 D2 -3.11216 -0.00011 0.00046 -0.00732 -0.00686 -3.11902 D3 -1.00406 0.00011 0.00061 -0.00446 -0.00385 -1.00791 D4 -1.09448 -0.00001 0.00038 -0.00585 -0.00547 -1.09995 D5 1.06772 -0.00015 0.00043 -0.00783 -0.00740 1.06031 D6 -3.10736 0.00007 0.00058 -0.00498 -0.00440 -3.11176 D7 3.10105 0.00000 0.00041 -0.00584 -0.00543 3.09563 D8 -1.01994 -0.00014 0.00046 -0.00782 -0.00736 -1.02729 D9 1.08817 0.00008 0.00061 -0.00497 -0.00435 1.08382 D10 1.02627 0.00000 0.00102 -0.00683 -0.00581 1.02046 D11 -0.98515 -0.00002 0.00067 -0.00655 -0.00588 -0.99103 D12 -3.10049 -0.00006 0.00057 -0.00730 -0.00673 -3.10722 D13 -1.11493 -0.00003 0.00075 -0.00660 -0.00585 -1.12079 D14 -3.12635 -0.00006 0.00039 -0.00632 -0.00592 -3.13227 D15 1.04149 -0.00009 0.00030 -0.00707 -0.00677 1.03472 D16 3.08221 0.00007 0.00102 -0.00541 -0.00439 3.07782 D17 1.07080 0.00005 0.00067 -0.00513 -0.00446 1.06634 D18 -1.04455 0.00002 0.00058 -0.00588 -0.00531 -1.04985 D19 -1.13397 0.00005 0.00158 0.00368 0.00526 -1.12871 D20 3.03588 0.00012 0.00169 0.00452 0.00621 3.04209 D21 0.94882 0.00010 0.00161 0.00448 0.00609 0.95491 D22 1.00042 0.00007 0.00178 0.00284 0.00462 1.00504 D23 -1.11292 0.00014 0.00189 0.00369 0.00557 -1.10734 D24 3.08321 0.00012 0.00180 0.00364 0.00545 3.08866 D25 3.04366 -0.00018 0.00136 0.00009 0.00144 3.04510 D26 0.93032 -0.00012 0.00147 0.00093 0.00240 0.93272 D27 -1.15674 -0.00013 0.00138 0.00089 0.00227 -1.15446 D28 -1.06807 -0.00010 0.00008 -0.00459 -0.00450 -1.07257 D29 -3.12401 -0.00015 0.00007 -0.00461 -0.00454 -3.12855 D30 1.04475 0.00013 0.00040 -0.00165 -0.00125 1.04351 D31 0.90787 0.00007 0.00149 -0.00195 -0.00047 0.90741 D32 -1.14837 0.00006 0.00130 -0.00157 -0.00027 -1.14864 D33 3.00222 -0.00005 0.00118 -0.00304 -0.00186 3.00036 D34 3.05088 -0.00004 0.00098 -0.00285 -0.00187 3.04900 D35 0.99463 -0.00005 0.00079 -0.00247 -0.00168 0.99296 D36 -1.13796 -0.00016 0.00067 -0.00394 -0.00327 -1.14123 D37 -1.19441 0.00010 0.00142 -0.00206 -0.00064 -1.19504 D38 3.03254 0.00009 0.00123 -0.00167 -0.00044 3.03209 D39 0.89994 -0.00002 0.00111 -0.00315 -0.00203 0.89791 D40 -3.07750 0.00003 -0.00022 0.00110 0.00088 -3.07662 D41 -0.91106 -0.00007 0.00032 -0.00206 -0.00174 -0.91280 D42 1.14928 -0.00002 0.00007 -0.00038 -0.00030 1.14898 D43 -0.96702 0.00006 -0.00040 0.00096 0.00055 -0.96647 D44 1.19942 -0.00003 0.00014 -0.00220 -0.00207 1.19735 D45 -3.02342 0.00002 -0.00011 -0.00052 -0.00063 -3.02405 D46 1.04929 0.00004 -0.00031 0.00042 0.00012 1.04941 D47 -3.06745 -0.00006 0.00024 -0.00274 -0.00250 -3.06996 D48 -1.00711 -0.00001 -0.00001 -0.00106 -0.00107 -1.00818 D49 -3.09097 0.00001 -0.00048 0.00448 0.00401 -3.08696 D50 1.07606 0.00011 -0.00019 0.00445 0.00426 1.08032 D51 -0.97122 -0.00002 -0.00049 0.00462 0.00413 -0.96709 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.019193 0.001800 NO RMS Displacement 0.005621 0.001200 NO Predicted change in Energy=-1.112357D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.346668 1.437507 -1.619728 2 6 0 -2.529923 1.306506 -0.553713 3 1 0 -2.238046 2.219892 -0.034351 4 1 0 -3.602342 1.165015 -0.403607 5 6 0 -1.751708 0.103637 -0.026106 6 6 0 -0.260925 0.297091 -0.307060 7 1 0 0.065456 1.220267 0.174630 8 1 0 -0.146759 0.443186 -1.384411 9 6 0 0.628134 -0.862090 0.130627 10 1 0 0.237353 -1.793446 -0.280662 11 1 0 0.625913 -0.967811 1.216835 12 6 0 2.056709 -0.718602 -0.336732 13 1 0 2.666865 -1.582073 -0.074463 14 1 0 2.127899 -0.536844 -1.409383 15 6 0 -2.034606 -0.098025 1.461378 16 1 0 -1.665548 0.744683 2.047006 17 1 0 -1.566056 -1.009773 1.827702 18 1 0 -3.109792 -0.179225 1.634029 19 8 0 -2.128347 -1.068235 -0.753493 20 1 0 -3.063300 -1.226350 -0.618337 21 8 0 2.636260 0.430316 0.331816 22 8 0 3.851098 0.661139 -0.067972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089556 0.000000 3 H 1.771255 1.090506 0.000000 4 H 1.769158 1.092078 1.763638 0.000000 5 C 2.161671 1.526723 2.171435 2.166536 0.000000 6 C 2.715505 2.495618 2.771380 3.453648 1.529312 7 H 3.014175 2.697019 2.519731 3.713509 2.142251 8 H 2.425623 2.667368 3.058240 3.663887 2.129824 9 C 4.147450 3.891588 4.211986 4.721387 2.573100 10 H 4.348485 4.164382 4.721775 4.848801 2.760451 11 H 4.761080 4.273951 4.464211 5.005289 2.888942 12 C 5.067999 5.018500 5.212591 5.964675 3.908530 13 H 6.053199 5.964912 6.206022 6.852575 4.729455 14 H 4.895310 5.081872 5.343388 6.061648 4.168336 15 C 3.456655 2.505721 2.766105 2.744310 1.527517 16 H 3.793266 2.797593 2.614583 3.151723 2.171671 17 H 4.299222 3.459093 3.788080 3.722218 2.170427 18 H 3.712562 2.707371 3.049458 2.490291 2.163435 19 O 2.660221 2.416728 3.367638 2.698609 1.429767 20 H 2.934703 2.589214 3.591472 2.460752 1.959561 21 O 5.445414 5.314256 5.205336 6.324618 4.414645 22 O 6.436070 6.431942 6.285581 7.477989 5.630631 6 7 8 9 10 6 C 0.000000 7 H 1.091239 0.000000 8 H 1.093189 1.754850 0.000000 9 C 1.525024 2.157488 2.144655 0.000000 10 H 2.149261 3.052753 2.523555 1.090547 0.000000 11 H 2.169958 2.487567 3.058499 1.091343 1.753610 12 C 2.530601 2.825915 2.702342 1.509914 2.113880 13 H 3.486734 3.831773 3.705957 2.171833 2.447392 14 H 2.759899 3.138504 2.476924 2.174100 2.535197 15 C 2.535633 2.793542 3.457657 3.073252 3.327304 16 H 2.777576 2.593905 3.764604 3.393406 3.934611 17 H 2.822848 3.219869 3.800417 2.777831 2.882989 18 H 3.480050 3.764388 4.275271 4.086394 4.180326 19 O 2.355988 3.303244 2.570826 2.902129 2.519134 20 H 3.204851 4.050166 3.446801 3.784220 3.365997 21 O 2.969780 2.694024 3.269678 2.396531 3.327913 22 O 4.135025 3.834393 4.214662 3.570317 4.373715 11 12 13 14 15 11 H 0.000000 12 C 2.126701 0.000000 13 H 2.492038 1.089338 0.000000 14 H 3.055931 1.090268 1.779045 0.000000 15 C 2.809749 4.511893 5.163820 5.075459 0.000000 16 H 2.978693 4.656029 5.355765 5.289534 1.090560 17 H 2.275883 4.230128 4.675829 4.934337 1.088585 18 H 3.840756 5.555858 6.185199 6.068250 1.091983 19 O 3.387953 4.220264 4.870233 4.339147 2.419866 20 H 4.128558 5.152825 5.766900 5.296199 2.580028 21 O 2.603751 1.450120 2.053219 2.055627 4.834465 22 O 3.834844 2.279419 2.536622 2.490775 6.128357 16 17 18 19 20 16 H 0.000000 17 H 1.770907 0.000000 18 H 1.763518 1.763644 0.000000 19 O 3.368033 2.642377 2.730171 0.000000 20 H 3.597601 2.876065 2.484307 0.957813 0.000000 21 O 4.641794 4.687323 5.923210 5.111265 6.011017 22 O 5.908764 5.977549 7.215054 6.262143 7.188493 21 22 21 O 0.000000 22 O 1.299593 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 -2.330272 1.529171 -1.535232 2 6 0 -2.517187 1.339529 -0.478714 3 1 0 -2.223908 2.221512 0.091635 4 1 0 -3.590513 1.193561 -0.339792 5 6 0 -1.744507 0.106438 -0.016835 6 6 0 -0.252254 0.310153 -0.282312 7 1 0 0.075674 1.203894 0.251068 8 1 0 -0.134344 0.515734 -1.349502 9 6 0 0.631685 -0.874682 0.092541 10 1 0 0.239116 -1.780296 -0.371187 11 1 0 0.625823 -1.040829 1.171147 12 6 0 2.062132 -0.710240 -0.362014 13 1 0 2.668668 -1.589085 -0.146598 14 1 0 2.137169 -0.469167 -1.422644 15 6 0 -2.032573 -0.176927 1.456267 16 1 0 -1.662545 0.630527 2.089053 17 1 0 -1.568115 -1.109293 1.772477 18 1 0 -3.108537 -0.263946 1.621056 19 8 0 -2.122759 -1.021731 -0.809549 20 1 0 -3.058629 -1.183934 -0.686089 21 8 0 2.643398 0.397597 0.371250 22 8 0 3.860191 0.646199 -0.011575 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4426764 0.6630869 0.6434785 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 482.6128289021 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 482.5986102631 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.44D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r006-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004420 -0.000057 -0.000180 Ang= -0.51 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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. SCF Done: E(UwB97XD) = -462.046424179 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000007437 -0.000014495 -0.000052897 2 6 0.000029565 -0.000074977 0.000065233 3 1 0.000041357 -0.000007753 0.000037431 4 1 -0.000045941 -0.000048829 0.000007619 5 6 -0.000063436 -0.000225723 -0.000092160 6 6 0.000138746 0.000038462 0.000032121 7 1 0.000039266 0.000023319 0.000030502 8 1 -0.000011401 0.000004293 -0.000024679 9 6 -0.000012928 0.000047949 0.000036024 10 1 -0.000007072 -0.000045778 -0.000051632 11 1 0.000022382 0.000028677 0.000009836 12 6 0.000076645 0.000218653 0.000038622 13 1 0.000014322 -0.000095635 0.000005703 14 1 0.000026084 -0.000038478 -0.000064149 15 6 -0.000107788 0.000071589 -0.000012560 16 1 0.000027052 0.000035393 -0.000005120 17 1 -0.000001944 -0.000038760 -0.000027769 18 1 -0.000055238 0.000011683 -0.000007514 19 8 0.000125685 0.000230421 0.000013124 20 1 -0.000116128 -0.000026308 0.000081880 21 8 -0.000506224 -0.000145371 0.000161599 22 8 0.000379560 0.000051669 -0.000181217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506224 RMS 0.000109325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000419843 RMS 0.000063658 Search for a local minimum. Step number 4 out of a maximum of 120 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= -1.03D-05 DEPred=-1.11D-05 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-02 DXNew= 5.7929D-01 9.4404D-02 Trust test= 9.22D-01 RLast= 3.15D-02 DXMaxT set to 3.44D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00235 0.00273 0.00287 0.00305 0.00515 Eigenvalues --- 0.00773 0.01068 0.03305 0.03548 0.04290 Eigenvalues --- 0.04764 0.04873 0.05265 0.05309 0.05450 Eigenvalues --- 0.05508 0.05570 0.05572 0.06398 0.06785 Eigenvalues --- 0.08408 0.08656 0.11318 0.12217 0.12428 Eigenvalues --- 0.13583 0.15760 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16150 0.16355 0.16571 Eigenvalues --- 0.21882 0.22006 0.22977 0.26426 0.28413 Eigenvalues --- 0.28821 0.29443 0.30414 0.30879 0.33831 Eigenvalues --- 0.33958 0.34033 0.34099 0.34151 0.34169 Eigenvalues --- 0.34183 0.34246 0.34305 0.34357 0.34363 Eigenvalues --- 0.34826 0.36641 0.38926 0.53770 0.58465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.37466209D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92331 0.07414 0.00255 Iteration 1 RMS(Cart)= 0.00304162 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05896 0.00005 -0.00005 0.00027 0.00021 2.05918 R2 2.06076 0.00002 -0.00004 0.00017 0.00013 2.06088 R3 2.06373 0.00005 -0.00003 0.00022 0.00019 2.06392 R4 2.88509 -0.00015 -0.00019 -0.00002 -0.00021 2.88488 R5 2.88998 0.00017 0.00001 0.00045 0.00047 2.89045 R6 2.88659 -0.00004 -0.00016 0.00027 0.00011 2.88670 R7 2.70187 -0.00022 0.00008 -0.00074 -0.00066 2.70121 R8 2.06214 0.00004 -0.00003 0.00020 0.00017 2.06231 R9 2.06583 0.00002 -0.00006 0.00023 0.00016 2.06599 R10 2.88188 -0.00003 -0.00008 0.00007 -0.00001 2.88187 R11 2.06083 0.00006 -0.00005 0.00028 0.00023 2.06107 R12 2.06234 0.00001 -0.00008 0.00023 0.00015 2.06249 R13 2.85332 0.00000 -0.00005 0.00011 0.00006 2.85338 R14 2.05855 0.00009 -0.00008 0.00044 0.00035 2.05891 R15 2.06031 0.00006 -0.00009 0.00038 0.00029 2.06060 R16 2.74033 -0.00014 0.00014 -0.00074 -0.00059 2.73974 R17 2.06086 0.00003 -0.00004 0.00019 0.00015 2.06101 R18 2.05713 0.00002 -0.00007 0.00024 0.00017 2.05730 R19 2.06355 0.00005 -0.00005 0.00026 0.00021 2.06376 R20 1.81000 0.00013 -0.00005 0.00034 0.00029 1.81030 R21 2.45587 0.00042 0.00015 0.00024 0.00038 2.45626 A1 1.89678 0.00004 0.00003 0.00019 0.00021 1.89700 A2 1.89149 0.00002 0.00004 -0.00003 0.00001 1.89149 A3 1.92529 0.00000 -0.00005 0.00010 0.00006 1.92534 A4 1.88167 0.00005 0.00002 0.00025 0.00027 1.88194 A5 1.93788 -0.00006 -0.00007 -0.00014 -0.00021 1.93766 A6 1.92941 -0.00004 0.00003 -0.00035 -0.00032 1.92909 A7 1.91106 -0.00001 0.00000 -0.00007 -0.00007 1.91099 A8 1.92425 -0.00008 -0.00008 -0.00058 -0.00066 1.92359 A9 1.91312 0.00000 -0.00016 -0.00002 -0.00017 1.91295 A10 1.95642 0.00009 0.00016 0.00038 0.00054 1.95696 A11 1.84108 0.00001 0.00014 0.00014 0.00027 1.84136 A12 1.91603 0.00000 -0.00006 0.00017 0.00012 1.91615 A13 1.89386 0.00002 0.00002 0.00036 0.00038 1.89425 A14 1.87524 -0.00004 -0.00001 -0.00042 -0.00043 1.87481 A15 2.00360 0.00006 0.00012 -0.00011 0.00002 2.00361 A16 1.86578 0.00001 0.00000 0.00003 0.00003 1.86581 A17 1.91983 -0.00003 -0.00004 0.00013 0.00009 1.91992 A18 1.90027 -0.00001 -0.00010 0.00000 -0.00010 1.90017 A19 1.90923 0.00001 -0.00003 0.00012 0.00009 1.90932 A20 1.93703 0.00000 0.00002 -0.00005 -0.00002 1.93700 A21 1.97198 -0.00001 -0.00004 -0.00005 -0.00009 1.97189 A22 1.86701 0.00002 0.00002 0.00029 0.00031 1.86732 A23 1.87911 -0.00002 0.00011 -0.00056 -0.00045 1.87867 A24 1.89568 0.00001 -0.00008 0.00025 0.00017 1.89585 A25 1.96069 -0.00002 0.00004 -0.00036 -0.00031 1.96038 A26 1.96291 0.00002 0.00003 0.00003 0.00006 1.96297 A27 1.88675 -0.00006 0.00006 -0.00038 -0.00032 1.88642 A28 1.90969 -0.00002 0.00012 -0.00055 -0.00043 1.90926 A29 1.86833 0.00005 -0.00013 0.00072 0.00059 1.86892 A30 1.87067 0.00003 -0.00014 0.00064 0.00049 1.87117 A31 1.93717 -0.00003 -0.00006 -0.00001 -0.00007 1.93711 A32 1.93751 -0.00003 0.00007 -0.00040 -0.00032 1.93719 A33 1.92424 -0.00001 -0.00006 0.00006 0.00000 1.92424 A34 1.89741 0.00004 0.00005 0.00013 0.00018 1.89759 A35 1.88154 0.00002 0.00001 0.00010 0.00011 1.88165 A36 1.88422 0.00002 -0.00001 0.00013 0.00012 1.88434 A37 1.89722 -0.00006 -0.00015 0.00001 -0.00014 1.89707 A38 1.95249 -0.00013 -0.00001 -0.00052 -0.00053 1.95195 D1 1.00390 -0.00001 0.00039 -0.00103 -0.00064 1.00326 D2 -3.11902 0.00004 0.00054 -0.00099 -0.00045 -3.11947 D3 -1.00791 -0.00002 0.00032 -0.00115 -0.00084 -1.00874 D4 -1.09995 -0.00002 0.00043 -0.00124 -0.00081 -1.10076 D5 1.06031 0.00003 0.00058 -0.00120 -0.00062 1.05970 D6 -3.11176 -0.00002 0.00036 -0.00136 -0.00100 -3.11276 D7 3.09563 -0.00002 0.00043 -0.00123 -0.00080 3.09483 D8 -1.02729 0.00003 0.00058 -0.00119 -0.00061 -1.02790 D9 1.08382 -0.00002 0.00035 -0.00135 -0.00099 1.08283 D10 1.02046 -0.00001 0.00048 0.00247 0.00295 1.02341 D11 -0.99103 -0.00001 0.00047 0.00247 0.00295 -0.98808 D12 -3.10722 0.00000 0.00053 0.00284 0.00338 -3.10384 D13 -1.12079 0.00004 0.00047 0.00300 0.00347 -1.11732 D14 -3.13227 0.00004 0.00047 0.00300 0.00347 -3.12880 D15 1.03472 0.00005 0.00053 0.00337 0.00390 1.03862 D16 3.07782 -0.00001 0.00037 0.00249 0.00286 3.08069 D17 1.06634 -0.00001 0.00036 0.00250 0.00286 1.06920 D18 -1.04985 0.00000 0.00043 0.00287 0.00329 -1.04656 D19 -1.12871 -0.00002 -0.00035 -0.00278 -0.00313 -1.13184 D20 3.04209 -0.00003 -0.00042 -0.00267 -0.00309 3.03900 D21 0.95491 -0.00003 -0.00041 -0.00262 -0.00303 0.95188 D22 1.00504 -0.00003 -0.00030 -0.00301 -0.00331 1.00173 D23 -1.10734 -0.00004 -0.00037 -0.00290 -0.00327 -1.11061 D24 3.08866 -0.00003 -0.00036 -0.00285 -0.00321 3.08545 D25 3.04510 0.00003 -0.00007 -0.00250 -0.00256 3.04254 D26 0.93272 0.00003 -0.00014 -0.00239 -0.00253 0.93019 D27 -1.15446 0.00003 -0.00013 -0.00234 -0.00247 -1.15693 D28 -1.07257 0.00000 0.00035 -0.00316 -0.00281 -1.07538 D29 -3.12855 0.00001 0.00035 -0.00314 -0.00279 -3.13134 D30 1.04351 -0.00010 0.00011 -0.00377 -0.00366 1.03984 D31 0.90741 -0.00002 0.00008 -0.00344 -0.00336 0.90405 D32 -1.14864 -0.00004 0.00006 -0.00384 -0.00378 -1.15242 D33 3.00036 -0.00004 0.00018 -0.00410 -0.00392 2.99644 D34 3.04900 0.00002 0.00018 -0.00295 -0.00277 3.04623 D35 0.99296 0.00000 0.00015 -0.00334 -0.00319 0.98977 D36 -1.14123 0.00000 0.00027 -0.00360 -0.00333 -1.14456 D37 -1.19504 0.00001 0.00010 -0.00284 -0.00274 -1.19779 D38 3.03209 -0.00001 0.00007 -0.00324 -0.00316 3.02893 D39 0.89791 -0.00001 0.00019 -0.00349 -0.00330 0.89461 D40 -3.07662 0.00001 -0.00007 -0.00030 -0.00037 -3.07699 D41 -0.91280 -0.00002 0.00014 -0.00128 -0.00114 -0.91394 D42 1.14898 -0.00001 0.00003 -0.00073 -0.00070 1.14828 D43 -0.96647 0.00000 -0.00006 -0.00056 -0.00062 -0.96709 D44 1.19735 -0.00002 0.00016 -0.00155 -0.00139 1.19597 D45 -3.02405 -0.00001 0.00004 -0.00099 -0.00095 -3.02500 D46 1.04941 0.00001 -0.00002 -0.00039 -0.00041 1.04900 D47 -3.06996 -0.00001 0.00020 -0.00137 -0.00117 -3.07113 D48 -1.00818 0.00000 0.00008 -0.00082 -0.00074 -1.00892 D49 -3.08696 0.00001 -0.00032 0.00319 0.00286 -3.08410 D50 1.08032 0.00004 -0.00033 0.00342 0.00308 1.08341 D51 -0.96709 0.00002 -0.00033 0.00337 0.00303 -0.96405 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.012281 0.001800 NO RMS Displacement 0.003042 0.001200 NO Predicted change in Energy=-1.381227D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.343818 1.437120 -1.620240 2 6 0 -2.529412 1.305701 -0.554565 3 1 0 -2.239674 2.219225 -0.034108 4 1 0 -3.602077 1.162658 -0.406977 5 6 0 -1.751218 0.103666 -0.025352 6 6 0 -0.259862 0.298440 -0.303690 7 1 0 0.065908 1.220440 0.180860 8 1 0 -0.144659 0.447455 -1.380617 9 6 0 0.628936 -0.861840 0.131594 10 1 0 0.237075 -1.792610 -0.280320 11 1 0 0.628243 -0.968548 1.217785 12 6 0 2.056874 -0.719023 -0.338008 13 1 0 2.666735 -1.583312 -0.076967 14 1 0 2.126556 -0.537501 -1.410955 15 6 0 -2.037522 -0.097344 1.461629 16 1 0 -1.667640 0.744616 2.047963 17 1 0 -1.571585 -1.010278 1.828597 18 1 0 -3.113333 -0.176184 1.632162 19 8 0 -2.125793 -1.068279 -0.753004 20 1 0 -3.060484 -1.228337 -0.617233 21 8 0 2.637570 0.429281 0.329922 22 8 0 3.850849 0.661420 -0.074471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089669 0.000000 3 H 1.771539 1.090573 0.000000 4 H 1.769336 1.092178 1.763947 0.000000 5 C 2.161699 1.526611 2.171234 2.166282 0.000000 6 C 2.715284 2.495670 2.771596 3.453684 1.529559 7 H 3.016238 2.698853 2.521803 3.715240 2.142815 8 H 2.423460 2.665708 3.056361 3.662407 2.129781 9 C 4.146252 3.891556 4.212996 4.721241 2.573318 10 H 4.345981 4.162715 4.721200 4.846518 2.759380 11 H 4.761803 4.276005 4.466999 5.007743 2.890824 12 C 5.065488 5.018011 5.214018 5.963992 3.908470 13 H 6.050648 5.964432 6.207574 6.851807 4.729362 14 H 4.891540 5.080239 5.344081 6.059351 4.167507 15 C 3.456344 2.505101 2.764885 2.743561 1.527576 16 H 3.793744 2.798325 2.614712 3.153338 2.171736 17 H 4.298904 3.458418 3.787572 3.720529 2.170315 18 H 3.711202 2.705314 3.045935 2.487862 2.163568 19 O 2.660198 2.416209 3.367115 2.697448 1.429419 20 H 2.936714 2.589848 3.591580 2.460566 1.959269 21 O 5.443630 5.314898 5.208063 6.325666 4.415167 22 O 6.431564 6.430655 6.286720 7.477158 5.629978 6 7 8 9 10 6 C 0.000000 7 H 1.091329 0.000000 8 H 1.093275 1.755009 0.000000 9 C 1.525019 2.157618 2.144641 0.000000 10 H 2.149414 3.052942 2.524731 1.090670 0.000000 11 H 2.169994 2.486585 3.058453 1.091420 1.753969 12 C 2.530549 2.827488 2.700825 1.509944 2.113666 13 H 3.486741 3.832988 3.705058 2.171784 2.447122 14 H 2.760403 3.141734 2.475777 2.174285 2.534516 15 C 2.536349 2.793088 3.458049 3.076271 3.328980 16 H 2.776901 2.591847 3.763368 3.395207 3.935271 17 H 2.824890 3.220640 3.802652 2.782831 2.886318 18 H 3.480673 3.763564 4.275371 4.089793 4.182781 19 O 2.356162 3.303617 2.572205 2.900631 2.516194 20 H 3.205127 4.050653 3.448633 3.782444 3.362412 21 O 2.968787 2.694735 3.266049 2.396026 3.327397 22 O 4.133067 3.834511 4.209024 3.569805 4.373099 11 12 13 14 15 11 H 0.000000 12 C 2.126909 0.000000 13 H 2.491940 1.089526 0.000000 14 H 3.056307 1.090422 1.779056 0.000000 15 C 2.815095 4.515447 5.167728 5.077895 0.000000 16 H 2.982483 4.659088 5.359233 5.291867 1.090640 17 H 2.283435 4.236121 4.682189 4.939075 1.088674 18 H 3.846939 5.559433 6.189533 6.070218 1.092093 19 O 3.388018 4.217689 4.867300 4.335561 2.419733 20 H 4.128133 5.150216 5.763587 5.292696 2.578229 21 O 2.603771 1.449807 2.053519 2.055834 4.838861 22 O 3.835611 2.278908 2.537903 2.489334 6.132555 16 17 18 19 20 16 H 0.000000 17 H 1.771157 0.000000 18 H 1.763744 1.763884 0.000000 19 O 3.367775 2.641056 2.731316 0.000000 20 H 3.596641 2.871664 2.483867 0.957967 0.000000 21 O 4.646066 4.694182 5.927504 5.109309 6.009378 22 O 5.913152 5.984900 7.219004 6.258795 7.185562 21 22 21 O 0.000000 22 O 1.299795 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 -2.326332 1.532591 -1.533609 2 6 0 -2.516599 1.339898 -0.478125 3 1 0 -2.226031 2.220528 0.095817 4 1 0 -3.590295 1.192157 -0.343210 5 6 0 -1.744361 0.106401 -0.016956 6 6 0 -0.251292 0.311977 -0.277790 7 1 0 0.075478 1.203040 0.260938 8 1 0 -0.131313 0.523133 -1.343749 9 6 0 0.632056 -0.874737 0.092466 10 1 0 0.238879 -1.778563 -0.374514 11 1 0 0.626684 -1.044590 1.170575 12 6 0 2.062308 -0.709661 -0.362576 13 1 0 2.668362 -1.589777 -0.150064 14 1 0 2.136853 -0.466130 -1.422838 15 6 0 -2.037242 -0.179984 1.454673 16 1 0 -1.667023 0.625089 2.090511 17 1 0 -1.575688 -1.114346 1.769546 18 1 0 -3.113972 -0.264958 1.616226 19 8 0 -2.119761 -1.019839 -0.813133 20 1 0 -3.055493 -1.184347 -0.690481 21 8 0 2.643988 0.395757 0.373386 22 8 0 3.859607 0.646933 -0.012166 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4430752 0.6630755 0.6434914 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 482.6148717056 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 482.6006531210 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.44D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r006-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001032 0.000249 -0.000024 Ang= -0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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. SCF Done: E(UwB97XD) = -462.046425519 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000012179 -0.000006057 0.000022372 2 6 0.000004590 0.000008348 -0.000003910 3 1 0.000007803 -0.000020461 -0.000005988 4 1 0.000017743 -0.000005819 -0.000001324 5 6 -0.000018866 -0.000047459 0.000009919 6 6 0.000034260 0.000011272 -0.000012386 7 1 -0.000013011 -0.000023288 -0.000010477 8 1 0.000005297 -0.000003406 0.000024560 9 6 -0.000054596 -0.000049831 0.000013596 10 1 -0.000011490 0.000033161 0.000006015 11 1 0.000007278 0.000008335 -0.000029527 12 6 -0.000018957 0.000055152 0.000010651 13 1 -0.000014122 0.000021307 0.000015691 14 1 0.000004985 -0.000006567 0.000047872 15 6 0.000002149 0.000012332 0.000008558 16 1 -0.000010710 -0.000017240 -0.000022955 17 1 0.000013054 0.000008337 -0.000009221 18 1 0.000019331 0.000002308 -0.000013215 19 8 -0.000059474 0.000050189 -0.000041060 20 1 0.000037253 -0.000005444 0.000032905 21 8 -0.000220147 -0.000119737 0.000043316 22 8 0.000279811 0.000094570 -0.000085390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279811 RMS 0.000054141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304672 RMS 0.000035815 Search for a local minimum. Step number 5 out of a maximum of 120 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= -1.34D-06 DEPred=-1.38D-06 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 5.7929D-01 5.5860D-02 Trust test= 9.71D-01 RLast= 1.86D-02 DXMaxT set to 3.44D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00224 0.00282 0.00292 0.00371 0.00499 Eigenvalues --- 0.00665 0.00985 0.03417 0.03572 0.04248 Eigenvalues --- 0.04763 0.04865 0.05253 0.05315 0.05454 Eigenvalues --- 0.05508 0.05571 0.05574 0.06365 0.06787 Eigenvalues --- 0.08430 0.08656 0.11332 0.12302 0.12412 Eigenvalues --- 0.13561 0.15736 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16039 0.16161 0.16335 0.16857 Eigenvalues --- 0.21935 0.22701 0.23017 0.26889 0.28690 Eigenvalues --- 0.28861 0.29908 0.30390 0.30797 0.33957 Eigenvalues --- 0.34007 0.34038 0.34144 0.34159 0.34171 Eigenvalues --- 0.34213 0.34249 0.34297 0.34354 0.34606 Eigenvalues --- 0.35528 0.36831 0.38886 0.52394 0.58323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.46019283D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94919 0.05706 -0.00554 -0.00072 Iteration 1 RMS(Cart)= 0.00247057 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 -0.00002 -0.00001 0.00005 0.00004 2.05922 R2 2.06088 -0.00002 0.00000 0.00003 0.00002 2.06091 R3 2.06392 -0.00002 -0.00001 0.00005 0.00004 2.06396 R4 2.88488 -0.00003 0.00003 -0.00009 -0.00006 2.88482 R5 2.89045 0.00000 -0.00002 0.00021 0.00019 2.89064 R6 2.88670 -0.00004 0.00001 0.00001 0.00002 2.88672 R7 2.70121 -0.00003 0.00003 -0.00036 -0.00033 2.70088 R8 2.06231 -0.00003 -0.00001 0.00001 0.00001 2.06232 R9 2.06599 -0.00002 0.00000 0.00003 0.00003 2.06602 R10 2.88187 -0.00004 0.00001 -0.00006 -0.00005 2.88181 R11 2.06107 -0.00003 -0.00001 0.00005 0.00004 2.06111 R12 2.06249 -0.00003 0.00000 0.00002 0.00001 2.06250 R13 2.85338 0.00002 0.00000 0.00014 0.00015 2.85353 R14 2.05891 -0.00002 -0.00001 0.00013 0.00012 2.05903 R15 2.06060 -0.00005 -0.00001 0.00003 0.00002 2.06062 R16 2.73974 -0.00002 0.00002 -0.00034 -0.00032 2.73942 R17 2.06101 -0.00003 0.00000 0.00001 0.00000 2.06101 R18 2.05730 0.00000 0.00000 0.00009 0.00008 2.05738 R19 2.06376 -0.00002 -0.00001 0.00005 0.00005 2.06380 R20 1.81030 -0.00003 -0.00001 0.00010 0.00009 1.81038 R21 2.45626 0.00030 -0.00004 0.00057 0.00053 2.45679 A1 1.89700 0.00001 -0.00001 0.00011 0.00010 1.89710 A2 1.89149 0.00000 0.00000 -0.00003 -0.00004 1.89146 A3 1.92534 0.00001 0.00000 0.00009 0.00009 1.92543 A4 1.88194 0.00001 -0.00002 0.00017 0.00016 1.88210 A5 1.93766 -0.00002 0.00002 -0.00014 -0.00013 1.93754 A6 1.92909 -0.00001 0.00001 -0.00019 -0.00018 1.92891 A7 1.91099 0.00001 0.00000 0.00001 0.00001 1.91101 A8 1.92359 0.00001 0.00004 -0.00029 -0.00025 1.92333 A9 1.91295 -0.00002 0.00002 -0.00009 -0.00007 1.91288 A10 1.95696 -0.00004 -0.00004 -0.00012 -0.00016 1.95680 A11 1.84136 0.00003 -0.00002 0.00037 0.00035 1.84170 A12 1.91615 0.00001 0.00000 0.00015 0.00014 1.91629 A13 1.89425 0.00001 -0.00002 -0.00001 -0.00003 1.89422 A14 1.87481 0.00002 0.00002 0.00009 0.00011 1.87492 A15 2.00361 -0.00004 -0.00001 -0.00020 -0.00021 2.00341 A16 1.86581 -0.00001 0.00000 0.00004 0.00003 1.86584 A17 1.91992 0.00000 0.00000 -0.00014 -0.00014 1.91978 A18 1.90017 0.00002 0.00001 0.00024 0.00025 1.90042 A19 1.90932 -0.00002 0.00000 -0.00003 -0.00003 1.90928 A20 1.93700 0.00000 0.00000 -0.00010 -0.00010 1.93690 A21 1.97189 0.00001 0.00001 0.00001 0.00002 1.97191 A22 1.86732 0.00000 -0.00002 0.00017 0.00015 1.86747 A23 1.87867 0.00002 0.00001 0.00000 0.00001 1.87868 A24 1.89585 -0.00001 0.00000 -0.00003 -0.00003 1.89582 A25 1.96038 -0.00002 0.00001 -0.00024 -0.00023 1.96015 A26 1.96297 -0.00001 -0.00001 -0.00003 -0.00003 1.96294 A27 1.88642 0.00008 0.00002 0.00023 0.00024 1.88667 A28 1.90926 0.00001 0.00001 -0.00022 -0.00021 1.90905 A29 1.86892 -0.00003 -0.00002 0.00015 0.00013 1.86905 A30 1.87117 -0.00003 -0.00001 0.00015 0.00013 1.87130 A31 1.93711 -0.00001 0.00001 -0.00007 -0.00006 1.93705 A32 1.93719 -0.00001 0.00001 -0.00022 -0.00021 1.93698 A33 1.92424 -0.00001 0.00001 -0.00001 0.00000 1.92424 A34 1.89759 0.00001 -0.00001 0.00007 0.00006 1.89764 A35 1.88165 0.00001 -0.00001 0.00008 0.00007 1.88172 A36 1.88434 0.00001 -0.00001 0.00016 0.00016 1.88450 A37 1.89707 -0.00002 0.00002 -0.00010 -0.00008 1.89699 A38 1.95195 0.00009 0.00004 0.00018 0.00021 1.95217 D1 1.00326 0.00002 0.00000 0.00068 0.00067 1.00393 D2 -3.11947 -0.00001 -0.00002 0.00034 0.00031 -3.11915 D3 -1.00874 0.00000 0.00001 0.00027 0.00029 -1.00846 D4 -1.10076 0.00002 0.00000 0.00057 0.00057 -1.10019 D5 1.05970 -0.00001 -0.00002 0.00023 0.00021 1.05991 D6 -3.11276 -0.00001 0.00002 0.00016 0.00018 -3.11258 D7 3.09483 0.00002 0.00000 0.00057 0.00057 3.09540 D8 -1.02790 -0.00001 -0.00002 0.00023 0.00021 -1.02769 D9 1.08283 -0.00001 0.00002 0.00017 0.00018 1.08301 D10 1.02341 0.00000 -0.00020 -0.00302 -0.00321 1.02019 D11 -0.98808 -0.00001 -0.00019 -0.00310 -0.00329 -0.99137 D12 -3.10384 -0.00002 -0.00022 -0.00334 -0.00356 -3.10740 D13 -1.11732 0.00000 -0.00022 -0.00257 -0.00279 -1.12011 D14 -3.12880 -0.00001 -0.00022 -0.00265 -0.00287 -3.13167 D15 1.03862 -0.00002 -0.00024 -0.00290 -0.00314 1.03548 D16 3.08069 0.00000 -0.00018 -0.00291 -0.00310 3.07759 D17 1.06920 -0.00001 -0.00018 -0.00300 -0.00318 1.06602 D18 -1.04656 -0.00002 -0.00021 -0.00324 -0.00345 -1.05001 D19 -1.13184 0.00000 0.00018 0.00001 0.00019 -1.13165 D20 3.03900 0.00000 0.00018 0.00011 0.00029 3.03930 D21 0.95188 0.00000 0.00018 0.00005 0.00023 0.95211 D22 1.00173 0.00000 0.00018 -0.00027 -0.00009 1.00165 D23 -1.11061 0.00000 0.00018 -0.00016 0.00002 -1.11059 D24 3.08545 0.00000 0.00018 -0.00022 -0.00004 3.08541 D25 3.04254 0.00001 0.00013 0.00022 0.00034 3.04288 D26 0.93019 0.00002 0.00013 0.00032 0.00045 0.93065 D27 -1.15693 0.00001 0.00013 0.00026 0.00039 -1.15655 D28 -1.07538 -0.00002 0.00011 -0.00302 -0.00290 -1.07828 D29 -3.13134 -0.00004 0.00011 -0.00319 -0.00308 -3.13442 D30 1.03984 -0.00001 0.00017 -0.00335 -0.00317 1.03667 D31 0.90405 0.00000 0.00015 -0.00094 -0.00079 0.90326 D32 -1.15242 0.00001 0.00018 -0.00106 -0.00089 -1.15330 D33 2.99644 0.00002 0.00018 -0.00096 -0.00078 2.99566 D34 3.04623 -0.00001 0.00012 -0.00120 -0.00108 3.04515 D35 0.98977 -0.00001 0.00014 -0.00133 -0.00118 0.98858 D36 -1.14456 0.00000 0.00014 -0.00122 -0.00108 -1.14564 D37 -1.19779 -0.00001 0.00012 -0.00110 -0.00097 -1.19876 D38 3.02893 0.00000 0.00015 -0.00122 -0.00107 3.02786 D39 0.89461 0.00001 0.00014 -0.00111 -0.00097 0.89364 D40 -3.07699 0.00000 0.00003 -0.00073 -0.00071 -3.07770 D41 -0.91394 -0.00001 0.00004 -0.00123 -0.00119 -0.91513 D42 1.14828 0.00000 0.00003 -0.00092 -0.00089 1.14738 D43 -0.96709 0.00000 0.00004 -0.00077 -0.00073 -0.96782 D44 1.19597 -0.00001 0.00006 -0.00127 -0.00121 1.19475 D45 -3.02500 -0.00001 0.00005 -0.00096 -0.00091 -3.02592 D46 1.04900 0.00000 0.00002 -0.00059 -0.00057 1.04844 D47 -3.07113 0.00000 0.00004 -0.00109 -0.00105 -3.07218 D48 -1.00892 0.00000 0.00003 -0.00078 -0.00075 -1.00967 D49 -3.08410 0.00001 -0.00012 0.00293 0.00281 -3.08129 D50 1.08341 0.00001 -0.00013 0.00300 0.00288 1.08628 D51 -0.96405 0.00002 -0.00012 0.00311 0.00299 -0.96107 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.010003 0.001800 NO RMS Displacement 0.002471 0.001200 NO Predicted change in Energy=-4.780209D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.343898 1.439735 -1.619132 2 6 0 -2.528995 1.306853 -0.553530 3 1 0 -2.238431 2.219392 -0.031781 4 1 0 -3.601670 1.164033 -0.405629 5 6 0 -1.751288 0.103630 -0.026396 6 6 0 -0.259746 0.298327 -0.304340 7 1 0 0.065591 1.221071 0.179091 8 1 0 -0.143953 0.445800 -1.381432 9 6 0 0.628867 -0.861098 0.133493 10 1 0 0.236830 -1.792718 -0.276385 11 1 0 0.628176 -0.965256 1.219939 12 6 0 2.056905 -0.719548 -0.336442 13 1 0 2.666633 -1.583204 -0.072744 14 1 0 2.126638 -0.541594 -1.409996 15 6 0 -2.037572 -0.099255 1.460344 16 1 0 -1.667315 0.741813 2.047722 17 1 0 -1.571761 -1.012873 1.825898 18 1 0 -3.113424 -0.177967 1.630838 19 8 0 -2.126665 -1.066798 -0.755727 20 1 0 -3.060893 -1.227990 -0.617803 21 8 0 2.637647 0.430666 0.327782 22 8 0 3.849991 0.663745 -0.079764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089691 0.000000 3 H 1.771629 1.090585 0.000000 4 H 1.769348 1.092201 1.764077 0.000000 5 C 2.161752 1.526579 2.171126 2.166146 0.000000 6 C 2.715728 2.495739 2.771277 3.453718 1.529659 7 H 3.014474 2.697401 2.519847 3.714022 2.142883 8 H 2.425730 2.667445 3.058435 3.663858 2.129960 9 C 4.147633 3.891543 4.211667 4.721150 2.573208 10 H 4.348779 4.163404 4.720569 4.846974 2.758848 11 H 4.762093 4.274974 4.463880 5.006790 2.890971 12 C 5.067037 5.018357 5.213454 5.964238 3.908463 13 H 6.052676 5.964741 6.206534 6.851988 4.729226 14 H 4.894394 5.081851 5.345685 6.060646 4.167610 15 C 3.456226 2.504860 2.764580 2.743019 1.527585 16 H 3.793505 2.797905 2.614144 3.152607 2.171702 17 H 4.298803 3.458193 3.787209 3.720103 2.170207 18 H 3.710988 2.705126 3.045857 2.487277 2.163593 19 O 2.659956 2.415982 3.366843 2.697186 1.429243 20 H 2.938282 2.590844 3.592256 2.461550 1.959092 21 O 5.442837 5.314001 5.206243 6.324935 4.415330 22 O 6.429314 6.428803 6.284205 7.475542 5.629467 6 7 8 9 10 6 C 0.000000 7 H 1.091332 0.000000 8 H 1.093291 1.755046 0.000000 9 C 1.524990 2.157496 2.144815 0.000000 10 H 2.149381 3.052820 2.525290 1.090692 0.000000 11 H 2.169901 2.485939 3.058495 1.091427 1.754089 12 C 2.530607 2.827916 2.700706 1.510022 2.113758 13 H 3.486758 3.833118 3.705254 2.171741 2.447307 14 H 2.760936 3.143262 2.476155 2.174341 2.534120 15 C 2.536305 2.794310 3.458116 3.074222 3.325199 16 H 2.776711 2.593152 3.763954 3.392057 3.930787 17 H 2.824630 3.222328 3.801753 2.780293 2.880755 18 H 3.480696 3.764441 4.275583 4.088209 4.179607 19 O 2.356418 3.303667 2.571110 2.902754 2.518499 20 H 3.205359 4.050660 3.448658 3.783303 3.363103 21 O 2.968497 2.694869 3.264803 2.396163 3.327518 22 O 4.132058 3.833967 4.206356 3.570191 4.373535 11 12 13 14 15 11 H 0.000000 12 C 2.126960 0.000000 13 H 2.491625 1.089589 0.000000 14 H 3.056376 1.090435 1.778985 0.000000 15 C 2.813177 4.514194 5.165463 5.076924 0.000000 16 H 2.978017 4.657212 5.355855 5.291221 1.090641 17 H 2.282362 4.234261 4.679113 4.936726 1.088719 18 H 3.845547 5.558399 6.187563 6.069361 1.092117 19 O 3.391566 4.218843 4.869173 4.335262 2.419720 20 H 4.129837 5.150683 5.764357 5.292371 2.576804 21 O 2.604326 1.449637 2.053517 2.055794 4.839544 22 O 3.837052 2.279154 2.539521 2.488434 6.133311 16 17 18 19 20 16 H 0.000000 17 H 1.771231 0.000000 18 H 1.763808 1.764041 0.000000 19 O 3.367700 2.641139 2.731191 0.000000 20 H 3.595442 2.869749 2.482275 0.958012 0.000000 21 O 4.646257 4.695452 5.928170 5.110290 6.009877 22 O 5.913794 5.986484 7.219680 6.258764 7.185295 21 22 21 O 0.000000 22 O 1.300076 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 -2.325384 1.542077 -1.525382 2 6 0 -2.515532 1.343298 -0.470982 3 1 0 -2.224073 2.220224 0.108180 4 1 0 -3.589322 1.195468 -0.336721 5 6 0 -1.744264 0.106496 -0.017211 6 6 0 -0.250874 0.312701 -0.276293 7 1 0 0.075559 1.202086 0.265410 8 1 0 -0.129929 0.527020 -1.341527 9 6 0 0.631835 -0.875201 0.091555 10 1 0 0.238354 -1.777810 -0.377570 11 1 0 0.626099 -1.047305 1.169312 12 6 0 2.062366 -0.709757 -0.362732 13 1 0 2.667966 -1.590514 -0.151256 14 1 0 2.137342 -0.465067 -1.422710 15 6 0 -2.037655 -0.188190 1.452685 16 1 0 -1.667033 0.612992 2.093189 17 1 0 -1.576581 -1.124665 1.762093 18 1 0 -3.114497 -0.273445 1.613506 19 8 0 -2.120531 -1.014472 -0.820075 20 1 0 -3.055896 -1.180526 -0.696356 21 8 0 2.644206 0.394358 0.374723 22 8 0 3.859094 0.648037 -0.012436 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4424218 0.6631360 0.6435045 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 482.6126454409 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 482.5984241719 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.44D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r006-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002235 0.000020 0.000061 Ang= -0.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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. SCF Done: E(UwB97XD) = -462.046426040 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003545 -0.000004983 0.000036868 2 6 -0.000010239 0.000025517 -0.000025133 3 1 -0.000012406 -0.000018314 -0.000019673 4 1 0.000031850 0.000010521 -0.000010435 5 6 0.000010144 0.000086977 0.000059545 6 6 -0.000022098 -0.000009721 0.000006225 7 1 -0.000019396 -0.000027115 -0.000016108 8 1 -0.000009197 -0.000005455 0.000037939 9 6 0.000000381 -0.000021027 -0.000002098 10 1 0.000005740 0.000028013 0.000011860 11 1 0.000004734 0.000002876 -0.000040589 12 6 -0.000002436 -0.000058185 -0.000065275 13 1 -0.000022057 0.000047989 0.000014374 14 1 -0.000003341 0.000006682 0.000059892 15 6 0.000019667 -0.000034477 -0.000000623 16 1 -0.000012649 -0.000023839 -0.000016736 17 1 -0.000020290 0.000032924 0.000004572 18 1 0.000036005 0.000003823 -0.000009165 19 8 -0.000069564 -0.000044232 -0.000045458 20 1 0.000082045 -0.000002441 0.000013729 21 8 -0.000009150 -0.000005627 0.000025683 22 8 0.000025801 0.000010095 -0.000019392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086977 RMS 0.000030209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077438 RMS 0.000018749 Search for a local minimum. Step number 6 out of a maximum of 120 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= -5.20D-07 DEPred=-4.78D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.28D-02 DXMaxT set to 3.44D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00215 0.00277 0.00294 0.00382 0.00442 Eigenvalues --- 0.00562 0.00937 0.03468 0.03570 0.04415 Eigenvalues --- 0.04774 0.04871 0.05291 0.05388 0.05469 Eigenvalues --- 0.05520 0.05572 0.05581 0.06529 0.07018 Eigenvalues --- 0.08430 0.08679 0.11337 0.12304 0.12441 Eigenvalues --- 0.13580 0.15899 0.15990 0.15999 0.16000 Eigenvalues --- 0.16015 0.16033 0.16337 0.16562 0.16868 Eigenvalues --- 0.21921 0.22603 0.23648 0.26947 0.28751 Eigenvalues --- 0.28855 0.29735 0.30336 0.31934 0.33956 Eigenvalues --- 0.34031 0.34073 0.34133 0.34170 0.34178 Eigenvalues --- 0.34231 0.34268 0.34294 0.34354 0.34622 Eigenvalues --- 0.36431 0.37363 0.40514 0.54678 0.55720 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.47658793D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05983 0.00133 -0.06600 0.00233 0.00251 Iteration 1 RMS(Cart)= 0.00084851 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05922 -0.00004 0.00001 -0.00008 -0.00007 2.05915 R2 2.06091 -0.00003 0.00001 -0.00006 -0.00006 2.06085 R3 2.06396 -0.00003 0.00001 -0.00008 -0.00007 2.06390 R4 2.88482 0.00001 -0.00003 0.00008 0.00005 2.88486 R5 2.89064 -0.00006 0.00003 -0.00013 -0.00010 2.89053 R6 2.88672 -0.00002 -0.00001 -0.00003 -0.00003 2.88668 R7 2.70088 0.00005 -0.00005 0.00000 -0.00004 2.70083 R8 2.06232 -0.00004 0.00001 -0.00009 -0.00008 2.06224 R9 2.06602 -0.00004 0.00001 -0.00009 -0.00008 2.06594 R10 2.88181 -0.00001 -0.00001 -0.00003 -0.00004 2.88177 R11 2.06111 -0.00003 0.00002 -0.00006 -0.00005 2.06106 R12 2.06250 -0.00004 0.00001 -0.00010 -0.00009 2.06241 R13 2.85353 -0.00002 0.00000 0.00001 0.00001 2.85354 R14 2.05903 -0.00005 0.00002 -0.00008 -0.00005 2.05897 R15 2.06062 -0.00006 0.00001 -0.00014 -0.00012 2.06050 R16 2.73942 0.00001 -0.00004 -0.00011 -0.00014 2.73927 R17 2.06101 -0.00003 0.00001 -0.00008 -0.00007 2.06094 R18 2.05738 -0.00003 0.00001 -0.00006 -0.00005 2.05733 R19 2.06380 -0.00004 0.00001 -0.00008 -0.00007 2.06373 R20 1.81038 -0.00008 0.00002 -0.00011 -0.00008 1.81030 R21 2.45679 0.00003 0.00008 0.00013 0.00022 2.45700 A1 1.89710 0.00000 0.00002 -0.00003 -0.00001 1.89709 A2 1.89146 0.00000 0.00000 -0.00006 -0.00005 1.89140 A3 1.92543 -0.00001 0.00001 -0.00004 -0.00003 1.92540 A4 1.88210 -0.00001 0.00003 0.00002 0.00005 1.88215 A5 1.93754 0.00001 -0.00003 0.00007 0.00004 1.93758 A6 1.92891 0.00001 -0.00003 0.00003 0.00000 1.92891 A7 1.91101 -0.00001 0.00000 -0.00002 -0.00002 1.91099 A8 1.92333 0.00002 -0.00005 0.00016 0.00010 1.92344 A9 1.91288 0.00000 -0.00002 0.00008 0.00006 1.91294 A10 1.95680 0.00000 0.00003 -0.00009 -0.00006 1.95674 A11 1.84170 -0.00001 0.00004 -0.00017 -0.00013 1.84157 A12 1.91629 0.00000 0.00001 0.00003 0.00004 1.91633 A13 1.89422 -0.00001 0.00002 -0.00003 -0.00001 1.89420 A14 1.87492 -0.00001 -0.00001 -0.00009 -0.00010 1.87481 A15 2.00341 0.00001 -0.00002 0.00000 -0.00002 2.00339 A16 1.86584 0.00000 0.00001 0.00000 0.00001 1.86585 A17 1.91978 0.00001 0.00000 0.00010 0.00009 1.91988 A18 1.90042 -0.00001 0.00001 0.00002 0.00003 1.90045 A19 1.90928 -0.00001 0.00000 -0.00003 -0.00003 1.90925 A20 1.93690 0.00000 0.00000 -0.00003 -0.00003 1.93687 A21 1.97191 0.00001 -0.00001 0.00006 0.00005 1.97196 A22 1.86747 0.00000 0.00003 0.00003 0.00006 1.86753 A23 1.87868 0.00000 -0.00003 0.00001 -0.00001 1.87867 A24 1.89582 -0.00001 0.00001 -0.00004 -0.00003 1.89579 A25 1.96015 0.00000 -0.00003 -0.00006 -0.00009 1.96006 A26 1.96294 0.00000 0.00001 0.00000 0.00001 1.96295 A27 1.88667 0.00002 -0.00002 0.00012 0.00010 1.88676 A28 1.90905 0.00001 -0.00002 0.00007 0.00005 1.90910 A29 1.86905 -0.00002 0.00004 -0.00011 -0.00007 1.86898 A30 1.87130 -0.00001 0.00003 -0.00002 0.00001 1.87131 A31 1.93705 0.00000 -0.00001 -0.00003 -0.00005 1.93700 A32 1.93698 0.00003 -0.00003 0.00013 0.00010 1.93708 A33 1.92424 -0.00001 -0.00001 -0.00006 -0.00007 1.92417 A34 1.89764 -0.00001 0.00002 -0.00002 -0.00001 1.89764 A35 1.88172 0.00000 0.00001 -0.00003 -0.00002 1.88170 A36 1.88450 -0.00001 0.00002 0.00002 0.00004 1.88454 A37 1.89699 0.00000 -0.00004 0.00001 -0.00003 1.89696 A38 1.95217 -0.00001 -0.00006 0.00005 -0.00001 1.95216 D1 1.00393 -0.00001 0.00004 -0.00029 -0.00025 1.00368 D2 -3.11915 0.00000 0.00004 -0.00032 -0.00028 -3.11943 D3 -1.00846 0.00001 0.00000 -0.00012 -0.00012 -1.00857 D4 -1.10019 0.00000 0.00002 -0.00027 -0.00025 -1.10044 D5 1.05991 0.00000 0.00002 -0.00029 -0.00027 1.05964 D6 -3.11258 0.00001 -0.00001 -0.00010 -0.00011 -3.11269 D7 3.09540 -0.00001 0.00002 -0.00037 -0.00034 3.09506 D8 -1.02769 0.00000 0.00003 -0.00039 -0.00036 -1.02805 D9 1.08301 0.00000 -0.00001 -0.00019 -0.00020 1.08281 D10 1.02019 0.00000 0.00005 0.00031 0.00036 1.02055 D11 -0.99137 0.00001 0.00003 0.00037 0.00040 -0.99097 D12 -3.10740 0.00001 0.00004 0.00041 0.00046 -3.10695 D13 -1.12011 -0.00001 0.00010 0.00018 0.00028 -1.11983 D14 -3.13167 -0.00001 0.00008 0.00024 0.00033 -3.13135 D15 1.03548 0.00000 0.00009 0.00029 0.00038 1.03586 D16 3.07759 0.00000 0.00004 0.00030 0.00035 3.07793 D17 1.06602 0.00001 0.00003 0.00036 0.00039 1.06642 D18 -1.05001 0.00001 0.00004 0.00041 0.00045 -1.04956 D19 -1.13165 0.00001 -0.00015 0.00025 0.00009 -1.13156 D20 3.03930 0.00000 -0.00015 0.00021 0.00007 3.03937 D21 0.95211 0.00000 -0.00015 0.00015 0.00000 0.95211 D22 1.00165 0.00001 -0.00017 0.00027 0.00010 1.00175 D23 -1.11059 0.00001 -0.00016 0.00024 0.00007 -1.11051 D24 3.08541 0.00000 -0.00017 0.00017 0.00001 3.08541 D25 3.04288 -0.00001 -0.00010 0.00002 -0.00008 3.04280 D26 0.93065 -0.00001 -0.00009 -0.00001 -0.00010 0.93054 D27 -1.15655 -0.00001 -0.00009 -0.00008 -0.00017 -1.15672 D28 -1.07828 -0.00003 -0.00032 -0.00256 -0.00288 -1.08116 D29 -3.13442 -0.00002 -0.00033 -0.00248 -0.00281 -3.13723 D30 1.03667 -0.00001 -0.00039 -0.00229 -0.00268 1.03399 D31 0.90326 0.00000 -0.00020 -0.00053 -0.00073 0.90253 D32 -1.15330 0.00000 -0.00024 -0.00053 -0.00077 -1.15408 D33 2.99566 0.00000 -0.00024 -0.00050 -0.00074 2.99492 D34 3.04515 0.00000 -0.00019 -0.00050 -0.00069 3.04446 D35 0.98858 0.00000 -0.00023 -0.00049 -0.00073 0.98786 D36 -1.14564 0.00000 -0.00023 -0.00046 -0.00069 -1.14633 D37 -1.19876 0.00000 -0.00018 -0.00043 -0.00061 -1.19937 D38 3.02786 0.00000 -0.00022 -0.00043 -0.00064 3.02722 D39 0.89364 0.00000 -0.00021 -0.00040 -0.00061 0.89303 D40 -3.07770 -0.00001 -0.00008 -0.00042 -0.00049 -3.07819 D41 -0.91513 0.00001 -0.00012 -0.00037 -0.00049 -0.91562 D42 1.14738 0.00000 -0.00009 -0.00032 -0.00041 1.14697 D43 -0.96782 -0.00001 -0.00010 -0.00041 -0.00051 -0.96833 D44 1.19475 0.00000 -0.00014 -0.00036 -0.00051 1.19425 D45 -3.02592 0.00000 -0.00011 -0.00032 -0.00043 -3.02635 D46 1.04844 -0.00001 -0.00007 -0.00039 -0.00046 1.04797 D47 -3.07218 0.00000 -0.00011 -0.00034 -0.00046 -3.07264 D48 -1.00967 0.00000 -0.00009 -0.00030 -0.00038 -1.01005 D49 -3.08129 0.00001 0.00031 0.00183 0.00214 -3.07915 D50 1.08628 0.00001 0.00033 0.00190 0.00223 1.08851 D51 -0.96107 0.00001 0.00033 0.00188 0.00220 -0.95886 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004818 0.001800 NO RMS Displacement 0.000849 0.001200 YES Predicted change in Energy=-1.499700D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.342975 1.440309 -1.619095 2 6 0 -2.528741 1.307128 -0.553684 3 1 0 -2.238650 2.219552 -0.031533 4 1 0 -3.601463 1.164099 -0.406582 5 6 0 -1.751205 0.103830 -0.026398 6 6 0 -0.259610 0.298640 -0.303676 7 1 0 0.065532 1.221100 0.180330 8 1 0 -0.143535 0.446692 -1.380615 9 6 0 0.628773 -0.861073 0.133778 10 1 0 0.236401 -1.792481 -0.276193 11 1 0 0.628268 -0.965367 1.220164 12 6 0 2.056779 -0.719878 -0.336374 13 1 0 2.666316 -1.583563 -0.072451 14 1 0 2.126413 -0.542267 -1.409925 15 6 0 -2.037995 -0.099407 1.460177 16 1 0 -1.668066 0.741583 2.047803 17 1 0 -1.572257 -1.013008 1.825788 18 1 0 -3.113877 -0.178202 1.630199 19 8 0 -2.126033 -1.066492 -0.756138 20 1 0 -3.059711 -1.229268 -0.616666 21 8 0 2.637895 0.430306 0.327411 22 8 0 3.849407 0.664532 -0.082314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089655 0.000000 3 H 1.771569 1.090556 0.000000 4 H 1.769257 1.092167 1.764058 0.000000 5 C 2.161724 1.526603 2.171154 2.166141 0.000000 6 C 2.715538 2.495697 2.771382 3.453634 1.529604 7 H 3.014447 2.697485 2.520128 3.714104 2.142793 8 H 2.425219 2.667091 3.058196 3.663425 2.129803 9 C 4.147314 3.891477 4.211852 4.721039 2.573129 10 H 4.348275 4.163002 4.720396 4.846397 2.758436 11 H 4.762032 4.275216 4.464266 5.007150 2.891192 12 C 5.066520 5.018264 5.213817 5.964059 3.908366 13 H 6.052182 5.964587 6.206774 6.851740 4.729050 14 H 4.893853 5.081720 5.346156 6.060277 4.167435 15 C 3.456248 2.504956 2.764602 2.743295 1.527566 16 H 3.793397 2.797916 2.614114 3.152864 2.171624 17 H 4.298836 3.458291 3.787237 3.720343 2.170240 18 H 3.711035 2.705168 3.045751 2.487567 2.163500 19 O 2.660039 2.416036 3.366871 2.697150 1.429220 20 H 2.940274 2.592142 3.593171 2.462892 1.959018 21 O 5.442248 5.314064 5.206816 6.325092 4.415424 22 O 6.427217 6.427744 6.283717 7.474636 5.628887 6 7 8 9 10 6 C 0.000000 7 H 1.091288 0.000000 8 H 1.093248 1.754983 0.000000 9 C 1.524968 2.157511 2.144783 0.000000 10 H 2.149319 3.052750 2.525469 1.090666 0.000000 11 H 2.169822 2.485672 3.058372 1.091381 1.754071 12 C 2.530634 2.828329 2.700501 1.510026 2.113735 13 H 3.486718 3.833290 3.705197 2.171659 2.447376 14 H 2.761164 3.144139 2.476200 2.174301 2.533877 15 C 2.536191 2.794024 3.457932 3.074267 3.324809 16 H 2.776580 2.592827 3.763669 3.392266 3.930576 17 H 2.824549 3.221975 3.801708 2.780380 2.880476 18 H 3.480530 3.764148 4.275328 4.088156 4.179066 19 O 2.356235 3.303484 2.570991 2.902259 2.517638 20 H 3.205157 4.050512 3.449136 3.782016 3.361173 21 O 2.968357 2.695189 3.264042 2.396190 3.327506 22 O 4.131211 3.833596 4.204358 3.570245 4.373593 11 12 13 14 15 11 H 0.000000 12 C 2.126903 0.000000 13 H 2.491317 1.089561 0.000000 14 H 3.056276 1.090370 1.778941 0.000000 15 C 2.813619 4.514394 5.165482 5.076998 0.000000 16 H 2.978559 4.657750 5.356178 5.291713 1.090603 17 H 2.282840 4.234474 4.679139 4.936760 1.088692 18 H 3.845960 5.558463 6.187463 6.069230 1.092080 19 O 3.391485 4.218088 4.868409 4.334230 2.419723 20 H 4.128532 5.149419 5.762732 5.291230 2.575610 21 O 2.604518 1.449562 2.053378 2.055687 4.840217 22 O 3.837806 2.279178 2.540420 2.487494 6.133871 16 17 18 19 20 16 H 0.000000 17 H 1.771174 0.000000 18 H 1.763737 1.764015 0.000000 19 O 3.367633 2.641188 2.731209 0.000000 20 H 3.594485 2.867903 2.481144 0.957968 0.000000 21 O 4.647359 4.696133 5.928780 5.109746 6.009009 22 O 5.914883 5.987439 7.220127 6.257505 7.183865 21 22 21 O 0.000000 22 O 1.300191 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 -2.324069 1.544908 -1.523258 2 6 0 -2.515152 1.344238 -0.469424 3 1 0 -2.224296 2.220132 0.111543 4 1 0 -3.589022 1.196067 -0.336467 5 6 0 -1.744192 0.106644 -0.017208 6 6 0 -0.250684 0.313287 -0.274928 7 1 0 0.075432 1.201516 0.268770 8 1 0 -0.129185 0.529799 -1.339612 9 6 0 0.631682 -0.875455 0.090925 10 1 0 0.237969 -1.777120 -0.379759 11 1 0 0.625860 -1.049339 1.168349 12 6 0 2.062298 -0.709684 -0.362991 13 1 0 2.667637 -1.590817 -0.152489 14 1 0 2.137442 -0.463718 -1.422595 15 6 0 -2.038462 -0.190623 1.451975 16 1 0 -1.668314 0.609479 2.094036 17 1 0 -1.577556 -1.127565 1.760123 18 1 0 -3.115375 -0.276155 1.611920 19 8 0 -2.119729 -1.012957 -0.822277 20 1 0 -3.054590 -1.180865 -0.697600 21 8 0 2.644350 0.393287 0.375859 22 8 0 3.858520 0.648824 -0.012713 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4418129 0.6632294 0.6435773 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 482.6229403176 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 482.6087187698 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.44D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r006-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000730 0.000055 -0.000002 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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. SCF Done: E(UwB97XD) = -462.046426234 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000735 -0.000004840 0.000014981 2 6 -0.000011304 -0.000005903 -0.000010039 3 1 -0.000004265 -0.000003786 -0.000007215 4 1 0.000013525 0.000008293 -0.000003224 5 6 0.000035347 0.000079278 0.000064318 6 6 -0.000015172 -0.000010584 -0.000002613 7 1 -0.000002993 -0.000004777 -0.000008426 8 1 0.000005251 -0.000001970 0.000009680 9 6 0.000019355 -0.000000288 -0.000003710 10 1 0.000005369 0.000014626 0.000008974 11 1 -0.000001521 -0.000005487 -0.000007970 12 6 -0.000018195 -0.000068270 -0.000054535 13 1 -0.000011324 0.000021686 0.000009352 14 1 -0.000002104 0.000010429 0.000023296 15 6 0.000007462 -0.000022884 -0.000022431 16 1 -0.000006876 -0.000006851 -0.000002965 17 1 -0.000008681 0.000016761 0.000004168 18 1 0.000008483 0.000000426 0.000003927 19 8 -0.000062865 -0.000042428 -0.000047265 20 1 0.000033336 -0.000009324 0.000005768 21 8 0.000085924 0.000050249 0.000009331 22 8 -0.000069490 -0.000014356 0.000016597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085924 RMS 0.000027356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072528 RMS 0.000012988 Search for a local minimum. Step number 7 out of a maximum of 120 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 7 DE= -1.94D-07 DEPred=-1.50D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 6.80D-03 DXMaxT set to 3.44D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00195 0.00274 0.00294 0.00345 0.00431 Eigenvalues --- 0.00533 0.00906 0.03510 0.03573 0.04388 Eigenvalues --- 0.04782 0.04886 0.05294 0.05320 0.05472 Eigenvalues --- 0.05512 0.05561 0.05574 0.06519 0.07166 Eigenvalues --- 0.08432 0.08783 0.11333 0.12281 0.12440 Eigenvalues --- 0.13576 0.15817 0.15990 0.16000 0.16000 Eigenvalues --- 0.16024 0.16107 0.16342 0.16628 0.16929 Eigenvalues --- 0.21997 0.22514 0.23627 0.27107 0.28658 Eigenvalues --- 0.28835 0.29688 0.30730 0.31820 0.33959 Eigenvalues --- 0.34020 0.34074 0.34168 0.34175 0.34181 Eigenvalues --- 0.34241 0.34256 0.34319 0.34342 0.34616 Eigenvalues --- 0.35259 0.37073 0.40016 0.54117 0.65881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.32933162D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38063 -0.32972 -0.10004 0.03903 0.01010 Iteration 1 RMS(Cart)= 0.00051721 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05915 -0.00002 -0.00004 -0.00002 -0.00006 2.05909 R2 2.06085 -0.00001 -0.00003 0.00000 -0.00003 2.06082 R3 2.06390 -0.00002 -0.00004 -0.00002 -0.00006 2.06384 R4 2.88486 0.00000 0.00000 -0.00001 -0.00001 2.88485 R5 2.89053 -0.00001 -0.00005 0.00004 -0.00001 2.89053 R6 2.88668 -0.00002 -0.00004 -0.00003 -0.00006 2.88662 R7 2.70083 0.00007 0.00001 0.00014 0.00015 2.70098 R8 2.06224 -0.00001 -0.00004 0.00000 -0.00004 2.06219 R9 2.06594 -0.00001 -0.00005 0.00000 -0.00004 2.06589 R10 2.88177 0.00000 -0.00003 0.00001 -0.00001 2.88176 R11 2.06106 -0.00002 -0.00003 -0.00003 -0.00006 2.06100 R12 2.06241 -0.00001 -0.00005 0.00001 -0.00004 2.06237 R13 2.85354 -0.00002 0.00000 -0.00004 -0.00004 2.85349 R14 2.05897 -0.00002 -0.00004 -0.00001 -0.00006 2.05891 R15 2.06050 -0.00002 -0.00007 -0.00002 -0.00009 2.06041 R16 2.73927 0.00005 -0.00002 0.00008 0.00005 2.73933 R17 2.06094 -0.00001 -0.00004 0.00000 -0.00004 2.06090 R18 2.05733 -0.00002 -0.00003 -0.00002 -0.00006 2.05727 R19 2.06373 -0.00001 -0.00004 0.00001 -0.00003 2.06370 R20 1.81030 -0.00003 -0.00005 -0.00002 -0.00007 1.81023 R21 2.45700 -0.00007 0.00011 -0.00011 0.00000 2.45700 A1 1.89709 0.00000 -0.00001 -0.00001 -0.00001 1.89708 A2 1.89140 0.00000 -0.00002 0.00000 -0.00002 1.89138 A3 1.92540 -0.00001 -0.00002 -0.00007 -0.00009 1.92532 A4 1.88215 -0.00001 0.00002 0.00001 0.00003 1.88218 A5 1.93758 0.00001 0.00001 0.00002 0.00003 1.93761 A6 1.92891 0.00001 0.00001 0.00005 0.00006 1.92897 A7 1.91099 0.00000 0.00000 -0.00001 -0.00001 1.91098 A8 1.92344 0.00001 0.00005 0.00001 0.00006 1.92349 A9 1.91294 -0.00001 0.00001 -0.00012 -0.00011 1.91283 A10 1.95674 0.00000 -0.00004 0.00008 0.00004 1.95678 A11 1.84157 0.00000 -0.00003 0.00005 0.00002 1.84159 A12 1.91633 0.00000 0.00001 -0.00001 0.00000 1.91633 A13 1.89420 -0.00001 -0.00002 -0.00001 -0.00003 1.89417 A14 1.87481 0.00000 -0.00002 0.00003 0.00002 1.87483 A15 2.00339 0.00002 0.00000 0.00008 0.00008 2.00347 A16 1.86585 0.00000 0.00000 -0.00006 -0.00006 1.86580 A17 1.91988 0.00000 0.00002 -0.00001 0.00000 1.91988 A18 1.90045 -0.00001 0.00001 -0.00004 -0.00003 1.90042 A19 1.90925 0.00000 -0.00002 -0.00001 -0.00004 1.90922 A20 1.93687 0.00000 -0.00001 0.00005 0.00004 1.93690 A21 1.97196 0.00000 0.00002 -0.00002 0.00000 1.97197 A22 1.86753 0.00000 0.00002 -0.00002 0.00000 1.86752 A23 1.87867 0.00000 0.00003 -0.00005 -0.00001 1.87865 A24 1.89579 0.00000 -0.00003 0.00005 0.00001 1.89580 A25 1.96006 0.00000 -0.00002 -0.00004 -0.00007 1.95999 A26 1.96295 0.00000 0.00000 0.00004 0.00004 1.96299 A27 1.88676 0.00000 0.00008 -0.00008 -0.00001 1.88675 A28 1.90910 0.00001 0.00004 0.00009 0.00013 1.90923 A29 1.86898 -0.00001 -0.00007 -0.00001 -0.00008 1.86890 A30 1.87131 0.00000 -0.00003 0.00000 -0.00003 1.87128 A31 1.93700 0.00000 -0.00002 -0.00002 -0.00004 1.93696 A32 1.93708 0.00001 0.00005 0.00006 0.00011 1.93719 A33 1.92417 0.00000 -0.00003 0.00005 0.00001 1.92419 A34 1.89764 -0.00001 0.00000 -0.00003 -0.00003 1.89761 A35 1.88170 0.00000 -0.00001 -0.00006 -0.00007 1.88163 A36 1.88454 -0.00001 0.00001 -0.00001 0.00001 1.88454 A37 1.89696 0.00001 -0.00003 0.00008 0.00006 1.89702 A38 1.95216 -0.00001 0.00004 -0.00013 -0.00009 1.95207 D1 1.00368 0.00000 0.00002 0.00007 0.00009 1.00377 D2 -3.11943 0.00000 0.00000 0.00017 0.00017 -3.11926 D3 -1.00857 0.00000 0.00005 0.00009 0.00014 -1.00844 D4 -1.10044 0.00000 0.00003 0.00011 0.00014 -1.10029 D5 1.05964 0.00000 0.00001 0.00021 0.00023 1.05987 D6 -3.11269 0.00000 0.00006 0.00013 0.00019 -3.11250 D7 3.09506 0.00000 -0.00001 0.00006 0.00005 3.09511 D8 -1.02805 0.00000 -0.00002 0.00015 0.00013 -1.02792 D9 1.08281 0.00000 0.00002 0.00007 0.00009 1.08290 D10 1.02055 0.00000 -0.00011 -0.00027 -0.00038 1.02016 D11 -0.99097 0.00000 -0.00010 -0.00021 -0.00031 -0.99128 D12 -3.10695 0.00000 -0.00011 -0.00024 -0.00034 -3.10729 D13 -1.11983 -0.00001 -0.00015 -0.00033 -0.00048 -1.12030 D14 -3.13135 0.00000 -0.00013 -0.00027 -0.00040 -3.13175 D15 1.03586 0.00000 -0.00014 -0.00029 -0.00043 1.03543 D16 3.07793 0.00000 -0.00012 -0.00038 -0.00051 3.07743 D17 1.06642 0.00000 -0.00011 -0.00033 -0.00043 1.06598 D18 -1.04956 0.00000 -0.00011 -0.00035 -0.00046 -1.05003 D19 -1.13156 0.00000 0.00015 0.00013 0.00028 -1.13128 D20 3.03937 0.00000 0.00013 0.00014 0.00027 3.03964 D21 0.95211 0.00000 0.00010 0.00008 0.00018 0.95229 D22 1.00175 0.00000 0.00015 0.00018 0.00033 1.00208 D23 -1.11051 0.00000 0.00013 0.00019 0.00032 -1.11019 D24 3.08541 0.00000 0.00010 0.00013 0.00023 3.08565 D25 3.04280 0.00000 0.00010 0.00028 0.00038 3.04318 D26 0.93054 0.00000 0.00008 0.00029 0.00037 0.93091 D27 -1.15672 0.00000 0.00005 0.00023 0.00028 -1.15644 D28 -1.08116 -0.00001 -0.00106 -0.00146 -0.00252 -1.08368 D29 -3.13723 -0.00001 -0.00104 -0.00142 -0.00247 -3.13970 D30 1.03399 -0.00001 -0.00099 -0.00154 -0.00252 1.03147 D31 0.90253 0.00000 -0.00015 0.00020 0.00005 0.90257 D32 -1.15408 0.00000 -0.00015 0.00020 0.00005 -1.15402 D33 2.99492 0.00000 -0.00011 0.00012 0.00001 2.99493 D34 3.04446 0.00000 -0.00016 0.00024 0.00007 3.04453 D35 0.98786 0.00000 -0.00016 0.00024 0.00008 0.98794 D36 -1.14633 0.00000 -0.00012 0.00016 0.00004 -1.14629 D37 -1.19937 0.00000 -0.00014 0.00013 -0.00001 -1.19938 D38 3.02722 0.00000 -0.00014 0.00014 0.00000 3.02721 D39 0.89303 0.00000 -0.00010 0.00005 -0.00005 0.89298 D40 -3.07819 0.00000 -0.00021 0.00006 -0.00016 -3.07835 D41 -0.91562 0.00001 -0.00017 0.00017 0.00000 -0.91562 D42 1.14697 0.00000 -0.00017 0.00015 -0.00002 1.14695 D43 -0.96833 0.00000 -0.00021 0.00000 -0.00021 -0.96853 D44 1.19425 0.00001 -0.00017 0.00011 -0.00005 1.19419 D45 -3.02635 0.00000 -0.00016 0.00009 -0.00007 -3.02642 D46 1.04797 -0.00001 -0.00019 -0.00003 -0.00021 1.04776 D47 -3.07264 0.00000 -0.00014 0.00008 -0.00006 -3.07270 D48 -1.01005 0.00000 -0.00014 0.00006 -0.00008 -1.01012 D49 -3.07915 0.00000 0.00078 0.00084 0.00161 -3.07754 D50 1.08851 0.00001 0.00080 0.00094 0.00174 1.09026 D51 -0.95886 0.00000 0.00080 0.00084 0.00164 -0.95722 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002405 0.001800 NO RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-6.834458D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.342670 1.440725 -1.618966 2 6 0 -2.528492 1.307489 -0.553603 3 1 0 -2.238188 2.219781 -0.031375 4 1 0 -3.601225 1.164706 -0.406571 5 6 0 -1.751200 0.103946 -0.026532 6 6 0 -0.259563 0.298561 -0.303701 7 1 0 0.065589 1.221053 0.180183 8 1 0 -0.143365 0.446496 -1.380619 9 6 0 0.628755 -0.861125 0.133930 10 1 0 0.236385 -1.792515 -0.276002 11 1 0 0.628171 -0.965357 1.220299 12 6 0 2.056774 -0.720031 -0.336141 13 1 0 2.666229 -1.583645 -0.071922 14 1 0 2.126521 -0.542550 -1.409657 15 6 0 -2.038134 -0.099684 1.459926 16 1 0 -1.668380 0.741216 2.047748 17 1 0 -1.572383 -1.013269 1.825474 18 1 0 -3.114013 -0.178563 1.629827 19 8 0 -2.126276 -1.066125 -0.756700 20 1 0 -3.059465 -1.230058 -0.615556 21 8 0 2.637880 0.430246 0.327552 22 8 0 3.848718 0.665467 -0.083587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089625 0.000000 3 H 1.771522 1.090539 0.000000 4 H 1.769195 1.092136 1.764037 0.000000 5 C 2.161634 1.526598 2.171161 2.166156 0.000000 6 C 2.715473 2.495680 2.771317 3.453620 1.529601 7 H 3.014118 2.697252 2.519842 3.713890 2.142751 8 H 2.425334 2.667226 3.058314 3.663522 2.129795 9 C 4.147352 3.891503 4.211730 4.721108 2.573188 10 H 4.348439 4.163127 4.720368 4.846592 2.758495 11 H 4.761991 4.275169 4.464056 5.007161 2.891263 12 C 5.066519 5.018245 5.213643 5.964071 3.908383 13 H 6.052209 5.964544 6.206528 6.851744 4.729027 14 H 4.893961 5.081792 5.346102 6.060361 4.167458 15 C 3.456180 2.504971 2.764763 2.743309 1.527532 16 H 3.793254 2.797764 2.614113 3.152604 2.171546 17 H 4.298790 3.458333 3.787320 3.720456 2.170270 18 H 3.711027 2.705281 3.046098 2.487702 2.163468 19 O 2.659817 2.416002 3.366868 2.697159 1.429298 20 H 2.941718 2.593243 3.594043 2.464157 1.959099 21 O 5.442047 5.313886 5.206467 6.324934 4.415413 22 O 6.425862 6.426656 6.282439 7.473634 5.628290 6 7 8 9 10 6 C 0.000000 7 H 1.091265 0.000000 8 H 1.093224 1.754909 0.000000 9 C 1.524960 2.157490 2.144738 0.000000 10 H 2.149263 3.052682 2.525383 1.090635 0.000000 11 H 2.169825 2.485705 3.058329 1.091359 1.754025 12 C 2.530613 2.828288 2.700432 1.510004 2.113682 13 H 3.486643 3.833173 3.705129 2.171568 2.447328 14 H 2.761160 3.144094 2.476174 2.174270 2.533811 15 C 2.536196 2.794232 3.457912 3.074143 3.324539 16 H 2.776692 2.593200 3.763806 3.392201 3.930361 17 H 2.824496 3.222131 3.801584 2.780194 2.880116 18 H 3.480526 3.764340 4.275305 4.088020 4.178779 19 O 2.356309 3.303515 2.570843 2.902662 2.518111 20 H 3.205211 4.050569 3.449608 3.781641 3.360697 21 O 2.968333 2.695139 3.263960 2.396187 3.327480 22 O 4.130502 3.832795 4.203209 3.570148 4.373516 11 12 13 14 15 11 H 0.000000 12 C 2.126875 0.000000 13 H 2.491144 1.089530 0.000000 14 H 3.056221 1.090321 1.778960 0.000000 15 C 2.813537 4.514305 5.165242 5.076906 0.000000 16 H 2.978457 4.657783 5.356007 5.291784 1.090580 17 H 2.282754 4.234306 4.678811 4.936551 1.088663 18 H 3.845867 5.558350 6.187196 6.069113 1.092064 19 O 3.391999 4.218360 4.868763 4.334370 2.419754 20 H 4.127843 5.149184 5.762302 5.291286 2.574585 21 O 2.604542 1.449590 2.053325 2.055654 4.840268 22 O 3.838181 2.279134 2.541048 2.486710 6.133751 16 17 18 19 20 16 H 0.000000 17 H 1.771112 0.000000 18 H 1.763663 1.763983 0.000000 19 O 3.367652 2.641442 2.731099 0.000000 20 H 3.593637 2.866538 2.479992 0.957933 0.000000 21 O 4.647542 4.696149 5.928814 5.109982 6.008810 22 O 5.914955 5.987570 7.219958 6.257160 7.183244 21 22 21 O 0.000000 22 O 1.300189 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 -2.323489 1.546664 -1.521750 2 6 0 -2.514709 1.345033 -0.468155 3 1 0 -2.223624 2.220264 0.113665 4 1 0 -3.588606 1.197061 -0.335450 5 6 0 -1.744099 0.106767 -0.017202 6 6 0 -0.250520 0.313342 -0.274550 7 1 0 0.075627 1.201115 0.269827 8 1 0 -0.128817 0.530658 -1.339022 9 6 0 0.631684 -0.875758 0.090500 10 1 0 0.237947 -1.776972 -0.380956 11 1 0 0.625703 -1.050520 1.167759 12 6 0 2.062350 -0.709785 -0.363104 13 1 0 2.667538 -1.591088 -0.153034 14 1 0 2.137691 -0.463030 -1.422461 15 6 0 -2.038625 -0.192148 1.451559 16 1 0 -1.668646 0.607268 2.094532 17 1 0 -1.577784 -1.129368 1.758856 18 1 0 -3.115550 -0.277830 1.611233 19 8 0 -2.119897 -1.011828 -0.823684 20 1 0 -3.054299 -1.181051 -0.697619 21 8 0 2.644414 0.392603 0.376660 22 8 0 3.857961 0.649491 -0.012959 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4411592 0.6632957 0.6436234 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 482.6259006173 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 482.6116788318 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.44D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r006-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000453 0.000012 0.000014 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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. SCF Done: E(UwB97XD) = -462.046426323 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002307 -0.000000881 -0.000003492 2 6 -0.000002611 -0.000006272 -0.000002513 3 1 -0.000000344 0.000006470 0.000001296 4 1 -0.000000030 0.000000686 0.000000558 5 6 0.000013906 0.000037378 0.000034424 6 6 -0.000017209 -0.000016370 0.000001332 7 1 0.000001767 0.000007039 0.000001642 8 1 0.000001480 -0.000000151 -0.000006078 9 6 0.000008517 0.000008158 -0.000007531 10 1 -0.000003255 -0.000006165 0.000002860 11 1 -0.000002386 -0.000004305 0.000006578 12 6 -0.000030342 -0.000041637 -0.000017318 13 1 0.000002627 0.000002125 0.000002159 14 1 0.000002345 0.000009306 -0.000001661 15 6 0.000003885 -0.000007641 -0.000023258 16 1 0.000000502 0.000004173 0.000005591 17 1 0.000001146 -0.000001863 0.000004482 18 1 -0.000005123 0.000000155 0.000003412 19 8 0.000000349 -0.000021554 -0.000026704 20 1 -0.000002035 -0.000003306 0.000007636 21 8 0.000086094 0.000040986 -0.000009437 22 8 -0.000061590 -0.000006332 0.000026022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086094 RMS 0.000018507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066693 RMS 0.000008875 Search for a local minimum. Step number 8 out of a maximum of 120 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 7 8 DE= -8.98D-08 DEPred=-6.83D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 5.48D-03 DXMaxT set to 3.44D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00202 0.00267 0.00292 0.00301 0.00422 Eigenvalues --- 0.00523 0.00880 0.03506 0.03581 0.04318 Eigenvalues --- 0.04772 0.04865 0.05198 0.05302 0.05472 Eigenvalues --- 0.05511 0.05558 0.05573 0.06506 0.07247 Eigenvalues --- 0.08436 0.08796 0.11366 0.12252 0.12421 Eigenvalues --- 0.13578 0.15705 0.15988 0.16000 0.16004 Eigenvalues --- 0.16073 0.16141 0.16340 0.16481 0.16980 Eigenvalues --- 0.21945 0.22702 0.23476 0.27509 0.28512 Eigenvalues --- 0.28842 0.29413 0.30497 0.31798 0.33958 Eigenvalues --- 0.33973 0.34066 0.34163 0.34175 0.34212 Eigenvalues --- 0.34228 0.34263 0.34301 0.34360 0.34643 Eigenvalues --- 0.36129 0.38647 0.39229 0.53436 0.67006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.42985054D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37328 -0.36001 -0.08963 0.04675 0.02961 Iteration 1 RMS(Cart)= 0.00034381 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05909 0.00000 -0.00003 0.00003 0.00000 2.05909 R2 2.06082 0.00001 -0.00002 0.00003 0.00001 2.06083 R3 2.06384 0.00000 -0.00003 0.00001 -0.00002 2.06382 R4 2.88485 0.00000 0.00001 -0.00002 -0.00001 2.88484 R5 2.89053 -0.00001 -0.00003 -0.00004 -0.00007 2.89046 R6 2.88662 -0.00001 -0.00003 -0.00004 -0.00007 2.88655 R7 2.70098 0.00003 0.00010 0.00002 0.00012 2.70110 R8 2.06219 0.00001 -0.00002 0.00003 0.00001 2.06220 R9 2.06589 0.00001 -0.00002 0.00003 0.00000 2.06590 R10 2.88176 0.00000 0.00000 -0.00001 -0.00001 2.88175 R11 2.06100 0.00001 -0.00003 0.00004 0.00000 2.06101 R12 2.06237 0.00001 -0.00002 0.00003 0.00001 2.06237 R13 2.85349 0.00000 -0.00003 0.00002 -0.00001 2.85348 R14 2.05891 0.00000 -0.00004 0.00003 -0.00002 2.05890 R15 2.06041 0.00000 -0.00005 0.00003 -0.00002 2.06039 R16 2.73933 0.00004 0.00006 0.00010 0.00016 2.73949 R17 2.06090 0.00001 -0.00002 0.00003 0.00001 2.06091 R18 2.05727 0.00000 -0.00003 0.00003 0.00000 2.05727 R19 2.06370 0.00001 -0.00002 0.00003 0.00001 2.06371 R20 1.81023 0.00000 -0.00004 0.00003 -0.00001 1.81022 R21 2.45700 -0.00007 -0.00005 -0.00004 -0.00009 2.45691 A1 1.89708 0.00000 -0.00002 0.00001 -0.00001 1.89707 A2 1.89138 0.00000 -0.00001 0.00001 0.00000 1.89139 A3 1.92532 0.00000 -0.00004 -0.00001 -0.00005 1.92526 A4 1.88218 0.00000 -0.00001 0.00002 0.00001 1.88218 A5 1.93761 0.00000 0.00003 0.00001 0.00004 1.93765 A6 1.92897 0.00000 0.00005 -0.00003 0.00002 1.92899 A7 1.91098 0.00000 0.00000 0.00002 0.00001 1.91099 A8 1.92349 0.00000 0.00006 0.00001 0.00007 1.92356 A9 1.91283 0.00000 -0.00003 -0.00002 -0.00005 1.91278 A10 1.95678 0.00000 0.00001 0.00003 0.00004 1.95682 A11 1.84159 0.00000 -0.00003 -0.00004 -0.00007 1.84152 A12 1.91633 0.00000 -0.00002 0.00000 -0.00001 1.91632 A13 1.89417 0.00000 -0.00002 0.00000 -0.00002 1.89416 A14 1.87483 0.00000 0.00001 0.00000 0.00001 1.87484 A15 2.00347 0.00000 0.00005 -0.00001 0.00004 2.00351 A16 1.86580 0.00000 -0.00002 0.00001 -0.00002 1.86578 A17 1.91988 0.00000 0.00001 0.00001 0.00002 1.91990 A18 1.90042 0.00000 -0.00003 0.00000 -0.00003 1.90039 A19 1.90922 0.00000 -0.00001 0.00000 -0.00001 1.90920 A20 1.93690 0.00000 0.00002 0.00001 0.00003 1.93693 A21 1.97197 -0.00001 0.00000 -0.00003 -0.00002 1.97194 A22 1.86752 0.00000 -0.00002 -0.00003 -0.00005 1.86748 A23 1.87865 0.00000 0.00001 0.00004 0.00005 1.87870 A24 1.89580 0.00000 0.00000 0.00001 0.00001 1.89581 A25 1.95999 0.00000 0.00000 0.00001 0.00001 1.96000 A26 1.96299 0.00000 0.00002 0.00003 0.00005 1.96303 A27 1.88675 0.00000 -0.00001 0.00001 0.00000 1.88676 A28 1.90923 0.00000 0.00008 0.00000 0.00008 1.90931 A29 1.86890 0.00000 -0.00006 -0.00002 -0.00007 1.86883 A30 1.87128 0.00000 -0.00004 -0.00004 -0.00008 1.87120 A31 1.93696 0.00000 -0.00001 0.00000 -0.00001 1.93695 A32 1.93719 0.00000 0.00007 0.00000 0.00007 1.93726 A33 1.92419 0.00000 0.00000 0.00001 0.00001 1.92420 A34 1.89761 0.00000 -0.00002 0.00000 -0.00003 1.89758 A35 1.88163 0.00000 -0.00003 -0.00001 -0.00005 1.88159 A36 1.88454 0.00000 -0.00001 0.00001 0.00000 1.88455 A37 1.89702 0.00000 0.00003 -0.00008 -0.00005 1.89697 A38 1.95207 0.00002 -0.00003 0.00010 0.00007 1.95214 D1 1.00377 0.00000 0.00000 0.00004 0.00004 1.00381 D2 -3.11926 0.00000 0.00005 0.00009 0.00014 -3.11911 D3 -1.00844 0.00000 0.00005 0.00009 0.00014 -1.00830 D4 -1.10029 0.00000 0.00003 0.00003 0.00006 -1.10023 D5 1.05987 0.00000 0.00008 0.00008 0.00016 1.06003 D6 -3.11250 0.00000 0.00008 0.00008 0.00016 -3.11234 D7 3.09511 0.00000 -0.00001 0.00002 0.00002 3.09512 D8 -1.02792 0.00000 0.00005 0.00008 0.00012 -1.02780 D9 1.08290 0.00000 0.00005 0.00007 0.00012 1.08302 D10 1.02016 0.00000 0.00002 0.00007 0.00009 1.02025 D11 -0.99128 0.00000 0.00005 0.00006 0.00011 -0.99117 D12 -3.10729 0.00000 0.00005 0.00007 0.00012 -3.10717 D13 -1.12030 0.00000 -0.00006 0.00003 -0.00004 -1.12034 D14 -3.13175 0.00000 -0.00003 0.00002 -0.00001 -3.13176 D15 1.03543 0.00000 -0.00003 0.00003 -0.00001 1.03542 D16 3.07743 0.00000 -0.00003 0.00003 0.00000 3.07743 D17 1.06598 0.00000 0.00000 0.00002 0.00003 1.06601 D18 -1.05003 0.00000 0.00000 0.00003 0.00003 -1.04999 D19 -1.13128 0.00000 0.00018 -0.00009 0.00009 -1.13118 D20 3.03964 0.00000 0.00017 -0.00008 0.00009 3.03973 D21 0.95229 0.00000 0.00014 -0.00010 0.00004 0.95232 D22 1.00208 0.00000 0.00023 -0.00004 0.00019 1.00227 D23 -1.11019 0.00000 0.00022 -0.00003 0.00018 -1.11001 D24 3.08565 0.00000 0.00019 -0.00005 0.00013 3.08578 D25 3.04318 0.00000 0.00019 -0.00007 0.00012 3.04330 D26 0.93091 0.00000 0.00018 -0.00007 0.00011 0.93103 D27 -1.15644 0.00000 0.00015 -0.00009 0.00006 -1.15638 D28 -1.08368 -0.00001 -0.00067 -0.00063 -0.00131 -1.08499 D29 -3.13970 0.00000 -0.00064 -0.00062 -0.00126 -3.14096 D30 1.03147 0.00000 -0.00063 -0.00063 -0.00126 1.03021 D31 0.90257 0.00000 0.00017 0.00015 0.00032 0.90289 D32 -1.15402 0.00000 0.00019 0.00018 0.00037 -1.15366 D33 2.99493 0.00000 0.00017 0.00018 0.00035 2.99529 D34 3.04453 0.00000 0.00018 0.00015 0.00033 3.04486 D35 0.98794 0.00000 0.00020 0.00018 0.00038 0.98832 D36 -1.14629 0.00000 0.00019 0.00018 0.00037 -1.14593 D37 -1.19938 0.00000 0.00014 0.00016 0.00030 -1.19907 D38 3.02721 0.00000 0.00017 0.00019 0.00035 3.02757 D39 0.89298 0.00000 0.00015 0.00019 0.00034 0.89332 D40 -3.07835 0.00000 0.00000 0.00016 0.00016 -3.07819 D41 -0.91562 0.00000 0.00012 0.00019 0.00031 -0.91531 D42 1.14695 0.00000 0.00008 0.00017 0.00024 1.14719 D43 -0.96853 0.00000 -0.00001 0.00017 0.00016 -0.96837 D44 1.19419 0.00000 0.00011 0.00021 0.00031 1.19451 D45 -3.02642 0.00000 0.00007 0.00018 0.00025 -3.02617 D46 1.04776 0.00000 -0.00003 0.00017 0.00014 1.04790 D47 -3.07270 0.00000 0.00009 0.00020 0.00029 -3.07241 D48 -1.01012 0.00000 0.00005 0.00017 0.00022 -1.00991 D49 -3.07754 0.00000 0.00033 0.00014 0.00047 -3.07707 D50 1.09026 0.00000 0.00037 0.00013 0.00050 1.09076 D51 -0.95722 0.00000 0.00032 0.00016 0.00049 -0.95674 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001870 0.001800 NO RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-2.249913D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.342702 1.440601 -1.619067 2 6 0 -2.528442 1.307568 -0.553667 3 1 0 -2.238001 2.219931 -0.031627 4 1 0 -3.601166 1.164909 -0.406515 5 6 0 -1.751198 0.104027 -0.026535 6 6 0 -0.259603 0.298474 -0.303846 7 1 0 0.065676 1.220953 0.179990 8 1 0 -0.143485 0.446393 -1.380777 9 6 0 0.628674 -0.861281 0.133672 10 1 0 0.236355 -1.792591 -0.276494 11 1 0 0.627935 -0.965777 1.220020 12 6 0 2.056745 -0.720020 -0.336164 13 1 0 2.666163 -1.583726 -0.072194 14 1 0 2.126674 -0.541991 -1.409566 15 6 0 -2.038057 -0.099583 1.459902 16 1 0 -1.668333 0.741363 2.047685 17 1 0 -1.572264 -1.013117 1.825518 18 1 0 -3.113930 -0.178474 1.629863 19 8 0 -2.126390 -1.066086 -0.756699 20 1 0 -3.059323 -1.230582 -0.614566 21 8 0 2.637847 0.430006 0.328151 22 8 0 3.848494 0.665769 -0.083079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089622 0.000000 3 H 1.771520 1.090544 0.000000 4 H 1.769187 1.092127 1.764038 0.000000 5 C 2.161589 1.526593 2.171187 2.166157 0.000000 6 C 2.715431 2.495659 2.771310 3.453591 1.529565 7 H 3.014156 2.697259 2.519854 3.713874 2.142711 8 H 2.425239 2.667162 3.058209 3.663469 2.129772 9 C 4.147268 3.891493 4.211770 4.721100 2.573184 10 H 4.348283 4.163162 4.720458 4.846677 2.758624 11 H 4.761907 4.275135 4.464184 5.007068 2.891134 12 C 5.066484 5.018204 5.213530 5.964048 3.908370 13 H 6.052115 5.964505 6.206470 6.851728 4.729025 14 H 4.893862 5.081687 5.345776 6.060344 4.167495 15 C 3.456158 2.504997 2.764919 2.743312 1.527494 16 H 3.793254 2.797750 2.614234 3.152512 2.171509 17 H 4.298776 3.458377 3.787451 3.720512 2.170283 18 H 3.711030 2.705350 3.046333 2.487752 2.163446 19 O 2.659691 2.416010 3.366912 2.697209 1.429361 20 H 2.942412 2.593790 3.594499 2.464803 1.959120 21 O 5.442318 5.313968 5.206454 6.324958 4.415403 22 O 6.425771 6.426405 6.281997 7.473365 5.628082 6 7 8 9 10 6 C 0.000000 7 H 1.091270 0.000000 8 H 1.093227 1.754904 0.000000 9 C 1.524955 2.157500 2.144714 0.000000 10 H 2.149250 3.052696 2.525226 1.090637 0.000000 11 H 2.169843 2.485877 3.058342 1.091362 1.753998 12 C 2.530582 2.828100 2.700509 1.509997 2.113715 13 H 3.486609 3.833060 3.705117 2.171560 2.447311 14 H 2.761036 3.143624 2.476157 2.174290 2.534001 15 C 2.536169 2.794223 3.457882 3.074170 3.324800 16 H 2.776755 2.593276 3.763844 3.392367 3.930721 17 H 2.824453 3.222061 3.801566 2.780202 2.880475 18 H 3.480502 3.764362 4.275273 4.088019 4.178993 19 O 2.356267 3.303496 2.570793 2.902599 2.518128 20 H 3.205150 4.050550 3.449845 3.781212 3.360303 21 O 2.968490 2.695109 3.264431 2.396251 3.327566 22 O 4.130388 3.832381 4.203338 3.570169 4.373614 11 12 13 14 15 11 H 0.000000 12 C 2.126876 0.000000 13 H 2.491194 1.089522 0.000000 14 H 3.056229 1.090310 1.778995 0.000000 15 C 2.813423 4.514222 5.165238 5.076865 0.000000 16 H 2.978625 4.657745 5.356098 5.291660 1.090585 17 H 2.282486 4.234204 4.678800 4.936585 1.088661 18 H 3.845696 5.558275 6.187181 6.069120 1.092068 19 O 3.391722 4.218439 4.868784 4.334682 2.419762 20 H 4.126948 5.149013 5.761950 5.291573 2.574016 21 O 2.604493 1.449673 2.053338 2.055659 4.839979 22 O 3.838230 2.279216 2.541310 2.486547 6.133355 16 17 18 19 20 16 H 0.000000 17 H 1.771097 0.000000 18 H 1.763640 1.763986 0.000000 19 O 3.367678 2.641534 2.731075 0.000000 20 H 3.593188 2.865771 2.479390 0.957927 0.000000 21 O 4.647249 4.695715 5.928544 5.110101 6.008661 22 O 5.914495 5.987154 7.219576 6.257182 7.183075 21 22 21 O 0.000000 22 O 1.300139 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 -2.323602 1.546009 -1.522289 2 6 0 -2.514658 1.344946 -0.468558 3 1 0 -2.223388 2.220462 0.112751 4 1 0 -3.588535 1.197137 -0.335590 5 6 0 -1.744061 0.106836 -0.017171 6 6 0 -0.250543 0.313161 -0.274861 7 1 0 0.075773 1.201114 0.269131 8 1 0 -0.129004 0.530090 -1.339434 9 6 0 0.631647 -0.875872 0.090418 10 1 0 0.237926 -1.777156 -0.380921 11 1 0 0.625595 -1.050520 1.167698 12 6 0 2.062331 -0.709907 -0.363111 13 1 0 2.667498 -1.591213 -0.153034 14 1 0 2.137772 -0.462984 -1.422410 15 6 0 -2.038398 -0.191546 1.451696 16 1 0 -1.668398 0.608144 2.094325 17 1 0 -1.577490 -1.128611 1.759357 18 1 0 -3.115305 -0.277187 1.611545 19 8 0 -2.120038 -1.012083 -0.823232 20 1 0 -3.054181 -1.181889 -0.696085 21 8 0 2.644444 0.392448 0.376827 22 8 0 3.857773 0.649748 -0.013034 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4408586 0.6633218 0.6436427 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 482.6265089785 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 482.6122872476 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.44D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r006-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000148 -0.000011 0.000002 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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. SCF Done: E(UwB97XD) = -462.046426350 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000460 0.000000432 -0.000004117 2 6 -0.000000401 -0.000001935 0.000000532 3 1 0.000000599 0.000003024 0.000002160 4 1 -0.000003618 -0.000001397 0.000000544 5 6 0.000004092 -0.000000543 0.000003127 6 6 -0.000001327 -0.000002513 0.000001779 7 1 0.000003863 0.000004454 0.000001734 8 1 0.000000765 0.000000179 -0.000004721 9 6 0.000005836 0.000008489 -0.000004122 10 1 0.000000336 -0.000004377 0.000000666 11 1 0.000000146 -0.000000822 0.000005293 12 6 -0.000009818 -0.000012088 0.000000834 13 1 0.000005332 -0.000003184 -0.000002487 14 1 0.000002354 0.000002911 -0.000006837 15 6 -0.000001931 0.000002458 -0.000005681 16 1 0.000000759 0.000002411 0.000003616 17 1 0.000001876 -0.000003886 0.000001311 18 1 -0.000004624 -0.000000306 0.000002228 19 8 0.000005504 -0.000000200 -0.000006420 20 1 -0.000009965 -0.000004108 0.000002435 21 8 0.000027513 0.000018346 -0.000001482 22 8 -0.000027752 -0.000007345 0.000009608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027752 RMS 0.000006724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030172 RMS 0.000004026 Search for a local minimum. Step number 9 out of a maximum of 120 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 7 8 9 DE= -2.63D-08 DEPred=-2.25D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.76D-03 DXMaxT set to 3.44D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00199 0.00264 0.00282 0.00295 0.00426 Eigenvalues --- 0.00496 0.00837 0.03512 0.03579 0.04325 Eigenvalues --- 0.04772 0.04845 0.05187 0.05309 0.05472 Eigenvalues --- 0.05518 0.05559 0.05574 0.06520 0.07390 Eigenvalues --- 0.08446 0.08853 0.11305 0.12253 0.12463 Eigenvalues --- 0.13598 0.15786 0.15983 0.16000 0.16021 Eigenvalues --- 0.16040 0.16161 0.16344 0.16606 0.17051 Eigenvalues --- 0.21936 0.22766 0.23414 0.27483 0.28832 Eigenvalues --- 0.28858 0.29518 0.30770 0.32016 0.33959 Eigenvalues --- 0.33989 0.34062 0.34165 0.34178 0.34225 Eigenvalues --- 0.34246 0.34279 0.34300 0.34365 0.34694 Eigenvalues --- 0.36390 0.38146 0.40234 0.52809 0.59867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.82880568D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.23285 -0.16745 -0.19013 0.10310 0.02164 Iteration 1 RMS(Cart)= 0.00020813 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 R2 2.06083 0.00000 0.00001 0.00000 0.00001 2.06084 R3 2.06382 0.00000 0.00000 0.00001 0.00001 2.06383 R4 2.88484 0.00000 -0.00001 0.00002 0.00001 2.88485 R5 2.89046 0.00001 -0.00001 0.00001 0.00001 2.89046 R6 2.88655 0.00000 -0.00002 0.00001 -0.00001 2.88654 R7 2.70110 0.00001 0.00005 -0.00001 0.00004 2.70114 R8 2.06220 0.00001 0.00001 0.00001 0.00002 2.06222 R9 2.06590 0.00000 0.00001 0.00000 0.00001 2.06591 R10 2.88175 0.00000 0.00000 0.00000 0.00001 2.88175 R11 2.06101 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.06237 0.00001 0.00001 0.00000 0.00001 2.06239 R13 2.85348 0.00000 -0.00001 0.00000 -0.00001 2.85347 R14 2.05890 0.00001 0.00000 0.00001 0.00001 2.05891 R15 2.06039 0.00001 0.00000 0.00001 0.00001 2.06040 R16 2.73949 0.00001 0.00007 0.00000 0.00006 2.73955 R17 2.06091 0.00000 0.00001 0.00000 0.00001 2.06092 R18 2.05727 0.00000 0.00000 0.00001 0.00001 2.05728 R19 2.06371 0.00000 0.00001 0.00000 0.00001 2.06372 R20 1.81022 0.00001 0.00000 0.00001 0.00002 1.81024 R21 2.45691 -0.00003 -0.00006 0.00000 -0.00006 2.45684 A1 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 A2 1.89139 0.00000 0.00001 -0.00001 0.00000 1.89139 A3 1.92526 0.00000 -0.00002 0.00001 0.00000 1.92526 A4 1.88218 0.00000 -0.00001 0.00001 0.00000 1.88218 A5 1.93765 0.00000 0.00001 0.00000 0.00001 1.93766 A6 1.92899 0.00000 0.00001 -0.00001 0.00000 1.92899 A7 1.91099 0.00000 0.00000 0.00000 0.00000 1.91100 A8 1.92356 0.00000 0.00001 -0.00001 0.00000 1.92356 A9 1.91278 0.00000 -0.00002 0.00000 -0.00002 1.91276 A10 1.95682 0.00000 0.00002 -0.00001 0.00002 1.95684 A11 1.84152 0.00000 -0.00001 0.00001 0.00000 1.84152 A12 1.91632 0.00000 -0.00001 0.00001 0.00000 1.91632 A13 1.89416 0.00000 0.00000 0.00001 0.00001 1.89417 A14 1.87484 0.00000 0.00001 -0.00001 0.00000 1.87484 A15 2.00351 0.00000 0.00002 0.00001 0.00003 2.00354 A16 1.86578 0.00000 -0.00001 0.00000 -0.00001 1.86577 A17 1.91990 0.00000 0.00000 -0.00001 -0.00001 1.91988 A18 1.90039 0.00000 -0.00002 0.00000 -0.00002 1.90038 A19 1.90920 0.00000 0.00000 0.00002 0.00001 1.90922 A20 1.93693 0.00000 0.00002 -0.00001 0.00001 1.93694 A21 1.97194 0.00000 -0.00001 0.00001 -0.00001 1.97194 A22 1.86748 0.00000 -0.00002 0.00000 -0.00002 1.86745 A23 1.87870 0.00000 0.00001 0.00001 0.00002 1.87872 A24 1.89581 0.00000 0.00001 -0.00002 -0.00002 1.89579 A25 1.96000 0.00000 0.00001 0.00003 0.00005 1.96004 A26 1.96303 0.00000 0.00001 0.00001 0.00003 1.96306 A27 1.88676 -0.00001 -0.00002 -0.00002 -0.00004 1.88672 A28 1.90931 0.00000 0.00003 -0.00002 0.00000 1.90932 A29 1.86883 0.00000 -0.00002 0.00000 -0.00002 1.86881 A30 1.87120 0.00000 -0.00002 0.00000 -0.00003 1.87117 A31 1.93695 0.00000 0.00000 0.00001 0.00001 1.93696 A32 1.93726 0.00000 0.00002 -0.00001 0.00001 1.93727 A33 1.92420 0.00000 0.00001 0.00000 0.00001 1.92421 A34 1.89758 0.00000 -0.00001 0.00000 -0.00001 1.89757 A35 1.88159 0.00000 -0.00001 0.00000 -0.00002 1.88157 A36 1.88455 0.00000 -0.00001 0.00000 0.00000 1.88454 A37 1.89697 0.00000 0.00000 0.00000 0.00000 1.89697 A38 1.95214 -0.00001 0.00001 -0.00001 -0.00001 1.95214 D1 1.00381 0.00000 0.00003 -0.00005 -0.00002 1.00379 D2 -3.11911 0.00000 0.00007 -0.00007 0.00000 -3.11911 D3 -1.00830 0.00000 0.00005 -0.00006 -0.00001 -1.00831 D4 -1.10023 0.00000 0.00004 -0.00006 -0.00002 -1.10025 D5 1.06003 0.00000 0.00008 -0.00008 0.00000 1.06003 D6 -3.11234 0.00000 0.00006 -0.00007 -0.00001 -3.11235 D7 3.09512 0.00000 0.00004 -0.00006 -0.00002 3.09510 D8 -1.02780 0.00000 0.00008 -0.00008 0.00000 -1.02780 D9 1.08302 0.00000 0.00006 -0.00007 -0.00002 1.08300 D10 1.02025 0.00000 0.00002 -0.00002 0.00000 1.02025 D11 -0.99117 0.00000 0.00003 -0.00003 0.00000 -0.99117 D12 -3.10717 0.00000 0.00003 -0.00002 0.00000 -3.10717 D13 -1.12034 0.00000 -0.00001 0.00000 -0.00002 -1.12036 D14 -3.13176 0.00000 -0.00001 0.00000 -0.00001 -3.13178 D15 1.03542 0.00000 -0.00001 0.00000 -0.00001 1.03541 D16 3.07743 0.00000 -0.00001 -0.00002 -0.00002 3.07740 D17 1.06601 0.00000 0.00000 -0.00002 -0.00002 1.06599 D18 -1.04999 0.00000 0.00000 -0.00001 -0.00002 -1.05001 D19 -1.13118 0.00000 0.00002 -0.00007 -0.00004 -1.13123 D20 3.03973 0.00000 0.00002 -0.00007 -0.00004 3.03968 D21 0.95232 0.00000 0.00002 -0.00007 -0.00005 0.95227 D22 1.00227 0.00000 0.00005 -0.00008 -0.00003 1.00224 D23 -1.11001 0.00000 0.00005 -0.00008 -0.00003 -1.11003 D24 3.08578 0.00000 0.00005 -0.00008 -0.00004 3.08574 D25 3.04330 0.00000 0.00005 -0.00007 -0.00002 3.04328 D26 0.93103 0.00000 0.00005 -0.00007 -0.00002 0.93101 D27 -1.15638 0.00000 0.00005 -0.00007 -0.00002 -1.15640 D28 -1.08499 0.00000 -0.00005 -0.00022 -0.00027 -1.08526 D29 -3.14096 0.00000 -0.00004 -0.00023 -0.00027 -3.14123 D30 1.03021 0.00000 -0.00006 -0.00023 -0.00029 1.02992 D31 0.90289 0.00000 0.00019 0.00002 0.00020 0.90309 D32 -1.15366 0.00000 0.00020 0.00001 0.00021 -1.15344 D33 2.99529 0.00000 0.00019 0.00004 0.00023 2.99552 D34 3.04486 0.00000 0.00019 0.00003 0.00022 3.04509 D35 0.98832 0.00000 0.00021 0.00003 0.00024 0.98855 D36 -1.14593 0.00000 0.00020 0.00006 0.00025 -1.14567 D37 -1.19907 0.00000 0.00017 0.00003 0.00020 -1.19888 D38 3.02757 0.00000 0.00019 0.00002 0.00021 3.02777 D39 0.89332 0.00000 0.00017 0.00005 0.00023 0.89355 D40 -3.07819 0.00000 0.00010 0.00007 0.00018 -3.07801 D41 -0.91531 0.00000 0.00016 0.00008 0.00024 -0.91508 D42 1.14719 0.00000 0.00013 0.00007 0.00019 1.14739 D43 -0.96837 0.00000 0.00010 0.00010 0.00020 -0.96817 D44 1.19451 0.00000 0.00016 0.00010 0.00026 1.19477 D45 -3.02617 0.00000 0.00013 0.00010 0.00022 -3.02595 D46 1.04790 0.00000 0.00009 0.00009 0.00018 1.04807 D47 -3.07241 0.00000 0.00014 0.00010 0.00024 -3.07217 D48 -1.00991 0.00000 0.00011 0.00009 0.00020 -1.00971 D49 -3.07707 0.00000 -0.00011 -0.00001 -0.00012 -3.07719 D50 1.09076 0.00000 -0.00011 -0.00003 -0.00014 1.09062 D51 -0.95674 0.00000 -0.00012 0.00000 -0.00012 -0.95686 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001147 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-4.021290D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5266 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5296 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5275 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4294 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0932 -DE/DX = 0.0 ! ! R10 R(6,9) 1.525 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0906 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0914 -DE/DX = 0.0 ! ! R13 R(9,12) 1.51 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0895 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0903 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4497 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0906 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0887 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0921 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9579 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3001 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.694 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3684 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3094 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.8411 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0192 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.523 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4917 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.2119 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.5944 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.1175 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.5112 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.7969 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.5271 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.4202 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.7927 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.9013 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0021 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.8845 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.3893 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.9781 -DE/DX = 0.0 ! ! A21 A(6,9,12) 112.9839 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9985 -DE/DX = 0.0 ! ! A23 A(10,9,12) 107.6418 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.6217 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.2996 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.4736 -DE/DX = 0.0 ! ! A27 A(9,12,21) 108.1032 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.3956 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.0761 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.2117 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.9789 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.9968 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.2484 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7233 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.8069 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9765 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.6883 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.8495 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 57.514 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.712 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -57.7711 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -63.0388 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.7353 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -178.3239 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.3375 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.8884 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 62.0524 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 58.456 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -56.7899 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -178.0278 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -64.1909 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -179.4369 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 59.3253 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 176.3236 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 61.0777 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -60.1602 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.8121 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 174.1635 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.5641 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.4258 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.5986 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.802 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.3683 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 53.3438 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.2555 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -62.1651 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -179.9637 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 59.0265 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 51.7318 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -66.0996 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 171.6173 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 174.4578 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 56.6265 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -65.6567 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -68.7019 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 173.4668 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 51.1836 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -176.3673 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -52.4435 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 65.7294 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -55.4836 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 68.4401 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -173.3869 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 60.04 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -176.0363 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) -57.8633 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -176.303 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 62.4959 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -54.817 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.342702 1.440601 -1.619067 2 6 0 -2.528442 1.307568 -0.553667 3 1 0 -2.238001 2.219931 -0.031627 4 1 0 -3.601166 1.164909 -0.406515 5 6 0 -1.751198 0.104027 -0.026535 6 6 0 -0.259603 0.298474 -0.303846 7 1 0 0.065676 1.220953 0.179990 8 1 0 -0.143485 0.446393 -1.380777 9 6 0 0.628674 -0.861281 0.133672 10 1 0 0.236355 -1.792591 -0.276494 11 1 0 0.627935 -0.965777 1.220020 12 6 0 2.056745 -0.720020 -0.336164 13 1 0 2.666163 -1.583726 -0.072194 14 1 0 2.126674 -0.541991 -1.409566 15 6 0 -2.038057 -0.099583 1.459902 16 1 0 -1.668333 0.741363 2.047685 17 1 0 -1.572264 -1.013117 1.825518 18 1 0 -3.113930 -0.178474 1.629863 19 8 0 -2.126390 -1.066086 -0.756699 20 1 0 -3.059323 -1.230582 -0.614566 21 8 0 2.637847 0.430006 0.328151 22 8 0 3.848494 0.665769 -0.083079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089622 0.000000 3 H 1.771520 1.090544 0.000000 4 H 1.769187 1.092127 1.764038 0.000000 5 C 2.161589 1.526593 2.171187 2.166157 0.000000 6 C 2.715431 2.495659 2.771310 3.453591 1.529565 7 H 3.014156 2.697259 2.519854 3.713874 2.142711 8 H 2.425239 2.667162 3.058209 3.663469 2.129772 9 C 4.147268 3.891493 4.211770 4.721100 2.573184 10 H 4.348283 4.163162 4.720458 4.846677 2.758624 11 H 4.761907 4.275135 4.464184 5.007068 2.891134 12 C 5.066484 5.018204 5.213530 5.964048 3.908370 13 H 6.052115 5.964505 6.206470 6.851728 4.729025 14 H 4.893862 5.081687 5.345776 6.060344 4.167495 15 C 3.456158 2.504997 2.764919 2.743312 1.527494 16 H 3.793254 2.797750 2.614234 3.152512 2.171509 17 H 4.298776 3.458377 3.787451 3.720512 2.170283 18 H 3.711030 2.705350 3.046333 2.487752 2.163446 19 O 2.659691 2.416010 3.366912 2.697209 1.429361 20 H 2.942412 2.593790 3.594499 2.464803 1.959120 21 O 5.442318 5.313968 5.206454 6.324958 4.415403 22 O 6.425771 6.426405 6.281997 7.473365 5.628082 6 7 8 9 10 6 C 0.000000 7 H 1.091270 0.000000 8 H 1.093227 1.754904 0.000000 9 C 1.524955 2.157500 2.144714 0.000000 10 H 2.149250 3.052696 2.525226 1.090637 0.000000 11 H 2.169843 2.485877 3.058342 1.091362 1.753998 12 C 2.530582 2.828100 2.700509 1.509997 2.113715 13 H 3.486609 3.833060 3.705117 2.171560 2.447311 14 H 2.761036 3.143624 2.476157 2.174290 2.534001 15 C 2.536169 2.794223 3.457882 3.074170 3.324800 16 H 2.776755 2.593276 3.763844 3.392367 3.930721 17 H 2.824453 3.222061 3.801566 2.780202 2.880475 18 H 3.480502 3.764362 4.275273 4.088019 4.178993 19 O 2.356267 3.303496 2.570793 2.902599 2.518128 20 H 3.205150 4.050550 3.449845 3.781212 3.360303 21 O 2.968490 2.695109 3.264431 2.396251 3.327566 22 O 4.130388 3.832381 4.203338 3.570169 4.373614 11 12 13 14 15 11 H 0.000000 12 C 2.126876 0.000000 13 H 2.491194 1.089522 0.000000 14 H 3.056229 1.090310 1.778995 0.000000 15 C 2.813423 4.514222 5.165238 5.076865 0.000000 16 H 2.978625 4.657745 5.356098 5.291660 1.090585 17 H 2.282486 4.234204 4.678800 4.936585 1.088661 18 H 3.845696 5.558275 6.187181 6.069120 1.092068 19 O 3.391722 4.218439 4.868784 4.334682 2.419762 20 H 4.126948 5.149013 5.761950 5.291573 2.574016 21 O 2.604493 1.449673 2.053338 2.055659 4.839979 22 O 3.838230 2.279216 2.541310 2.486547 6.133355 16 17 18 19 20 16 H 0.000000 17 H 1.771097 0.000000 18 H 1.763640 1.763986 0.000000 19 O 3.367678 2.641534 2.731075 0.000000 20 H 3.593188 2.865771 2.479390 0.957927 0.000000 21 O 4.647249 4.695715 5.928544 5.110101 6.008661 22 O 5.914495 5.987154 7.219576 6.257182 7.183075 21 22 21 O 0.000000 22 O 1.300139 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 -2.323602 1.546009 -1.522289 2 6 0 -2.514658 1.344946 -0.468558 3 1 0 -2.223388 2.220462 0.112751 4 1 0 -3.588535 1.197137 -0.335590 5 6 0 -1.744061 0.106836 -0.017171 6 6 0 -0.250543 0.313161 -0.274861 7 1 0 0.075773 1.201114 0.269131 8 1 0 -0.129004 0.530090 -1.339434 9 6 0 0.631647 -0.875872 0.090418 10 1 0 0.237926 -1.777156 -0.380921 11 1 0 0.625595 -1.050520 1.167698 12 6 0 2.062331 -0.709907 -0.363111 13 1 0 2.667498 -1.591213 -0.153034 14 1 0 2.137772 -0.462984 -1.422410 15 6 0 -2.038398 -0.191546 1.451696 16 1 0 -1.668398 0.608144 2.094325 17 1 0 -1.577490 -1.128611 1.759357 18 1 0 -3.115305 -0.277187 1.611545 19 8 0 -2.120038 -1.012083 -0.823232 20 1 0 -3.054181 -1.181889 -0.696085 21 8 0 2.644444 0.392448 0.376827 22 8 0 3.857773 0.649748 -0.013034 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4408586 0.6633218 0.6436427 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 2-A. Alpha occ. eigenvalues -- -19.37057 -19.31773 -19.25626 -10.35247 -10.34768 Alpha occ. eigenvalues -- -10.29470 -10.28788 -10.28146 -10.27998 -1.30486 Alpha occ. eigenvalues -- -1.13446 -0.98833 -0.91175 -0.86075 -0.79964 Alpha occ. eigenvalues -- -0.78562 -0.71331 -0.67208 -0.61954 -0.61267 Alpha occ. eigenvalues -- -0.59053 -0.57650 -0.55511 -0.53494 -0.52709 Alpha occ. eigenvalues -- -0.50803 -0.50029 -0.48719 -0.46668 -0.45349 Alpha occ. eigenvalues -- -0.44295 -0.44126 -0.42493 -0.40483 -0.36706 Alpha occ. eigenvalues -- -0.36379 -0.36138 Alpha virt. eigenvalues -- 0.02543 0.03402 0.03707 0.04106 0.05121 Alpha virt. eigenvalues -- 0.05287 0.05638 0.05938 0.06262 0.07320 Alpha virt. eigenvalues -- 0.07884 0.08168 0.09359 0.09948 0.10674 Alpha virt. eigenvalues -- 0.11002 0.11354 0.11854 0.12261 0.12730 Alpha virt. eigenvalues -- 0.12810 0.13135 0.13818 0.13939 0.14014 Alpha virt. eigenvalues -- 0.14370 0.14964 0.15798 0.16013 0.16394 Alpha virt. eigenvalues -- 0.17262 0.17373 0.18257 0.18683 0.19573 Alpha virt. eigenvalues -- 0.19661 0.20158 0.20666 0.21000 0.21954 Alpha virt. eigenvalues -- 0.22699 0.22971 0.23107 0.23302 0.23461 Alpha virt. eigenvalues -- 0.24208 0.24720 0.24873 0.25289 0.25805 Alpha virt. eigenvalues -- 0.26391 0.26522 0.27407 0.28252 0.28912 Alpha virt. eigenvalues -- 0.29208 0.29618 0.29872 0.30589 0.30981 Alpha virt. eigenvalues -- 0.31248 0.31930 0.32566 0.32813 0.33387 Alpha virt. eigenvalues -- 0.33931 0.34127 0.34402 0.35329 0.35569 Alpha virt. eigenvalues -- 0.36340 0.36740 0.37239 0.37483 0.38113 Alpha virt. eigenvalues -- 0.38509 0.38736 0.38997 0.39296 0.40009 Alpha virt. eigenvalues -- 0.40296 0.40635 0.41025 0.41445 0.41868 Alpha virt. eigenvalues -- 0.42228 0.42426 0.42546 0.42948 0.44396 Alpha virt. eigenvalues -- 0.44505 0.44730 0.45411 0.45885 0.46348 Alpha virt. eigenvalues -- 0.46715 0.47289 0.47533 0.47832 0.48084 Alpha virt. eigenvalues -- 0.48522 0.49170 0.49749 0.50444 0.50482 Alpha virt. eigenvalues -- 0.51702 0.52228 0.52537 0.52863 0.53385 Alpha virt. eigenvalues -- 0.54006 0.54520 0.55480 0.55707 0.56177 Alpha virt. eigenvalues -- 0.56520 0.57742 0.57919 0.58224 0.58444 Alpha virt. eigenvalues -- 0.59423 0.60010 0.60477 0.61241 0.61472 Alpha virt. eigenvalues -- 0.62483 0.62652 0.63450 0.63912 0.64524 Alpha virt. eigenvalues -- 0.64890 0.66708 0.66798 0.67190 0.68175 Alpha virt. eigenvalues -- 0.69090 0.69935 0.70328 0.71363 0.71619 Alpha virt. eigenvalues -- 0.72224 0.72798 0.73683 0.74578 0.74794 Alpha virt. eigenvalues -- 0.75435 0.76131 0.76387 0.77085 0.77524 Alpha virt. eigenvalues -- 0.78377 0.78611 0.79704 0.79766 0.80543 Alpha virt. eigenvalues -- 0.81118 0.81178 0.81841 0.82690 0.83427 Alpha virt. eigenvalues -- 0.83747 0.84481 0.85367 0.86044 0.86767 Alpha virt. eigenvalues -- 0.87158 0.87221 0.87861 0.88776 0.89329 Alpha virt. eigenvalues -- 0.89478 0.89741 0.90698 0.90961 0.91104 Alpha virt. eigenvalues -- 0.91831 0.93133 0.93217 0.93642 0.95249 Alpha virt. eigenvalues -- 0.95512 0.95899 0.96397 0.96968 0.98007 Alpha virt. eigenvalues -- 0.98282 0.98919 0.99072 1.00207 1.00610 Alpha virt. eigenvalues -- 1.01597 1.02087 1.02441 1.02936 1.03992 Alpha virt. eigenvalues -- 1.04356 1.04750 1.05779 1.05996 1.06952 Alpha virt. eigenvalues -- 1.07346 1.07989 1.08659 1.09635 1.10014 Alpha virt. eigenvalues -- 1.10922 1.11540 1.11703 1.12010 1.12635 Alpha virt. eigenvalues -- 1.13527 1.13975 1.14364 1.15171 1.15919 Alpha virt. eigenvalues -- 1.16513 1.17217 1.17886 1.18872 1.19125 Alpha virt. eigenvalues -- 1.20351 1.21142 1.21605 1.22085 1.22434 Alpha virt. eigenvalues -- 1.23292 1.24685 1.25158 1.25508 1.25854 Alpha virt. eigenvalues -- 1.26829 1.28550 1.28988 1.31313 1.31433 Alpha virt. eigenvalues -- 1.31579 1.32614 1.33174 1.33846 1.34646 Alpha virt. eigenvalues -- 1.35486 1.36484 1.37307 1.37705 1.38045 Alpha virt. eigenvalues -- 1.39086 1.39736 1.41322 1.41477 1.42553 Alpha virt. eigenvalues -- 1.42921 1.43802 1.44724 1.45106 1.45690 Alpha virt. eigenvalues -- 1.45956 1.47669 1.47771 1.49542 1.49967 Alpha virt. eigenvalues -- 1.50566 1.50732 1.51347 1.52968 1.53496 Alpha virt. eigenvalues -- 1.53557 1.54428 1.55409 1.55451 1.55922 Alpha virt. eigenvalues -- 1.56796 1.57902 1.58374 1.59217 1.59567 Alpha virt. eigenvalues -- 1.60384 1.60818 1.61263 1.61804 1.61957 Alpha virt. eigenvalues -- 1.62855 1.63309 1.63858 1.65239 1.65344 Alpha virt. eigenvalues -- 1.66333 1.66560 1.66906 1.67606 1.68987 Alpha virt. eigenvalues -- 1.69731 1.70412 1.70990 1.71205 1.72763 Alpha virt. eigenvalues -- 1.73270 1.74107 1.75098 1.76154 1.76715 Alpha virt. eigenvalues -- 1.76878 1.77583 1.77726 1.78345 1.79621 Alpha virt. eigenvalues -- 1.80022 1.81655 1.81964 1.82662 1.83557 Alpha virt. eigenvalues -- 1.84530 1.85776 1.86711 1.87357 1.88065 Alpha virt. eigenvalues -- 1.89295 1.90082 1.90402 1.91078 1.92590 Alpha virt. eigenvalues -- 1.93181 1.93432 1.94518 1.95861 1.96175 Alpha virt. eigenvalues -- 1.97810 1.99097 1.99462 2.00567 2.01056 Alpha virt. eigenvalues -- 2.02627 2.02936 2.04078 2.04321 2.05555 Alpha virt. eigenvalues -- 2.06319 2.06946 2.08923 2.09363 2.10235 Alpha virt. eigenvalues -- 2.10828 2.11601 2.12016 2.13082 2.13705 Alpha virt. eigenvalues -- 2.14389 2.15153 2.16190 2.16859 2.18482 Alpha virt. eigenvalues -- 2.19239 2.20205 2.21112 2.22228 2.22595 Alpha virt. eigenvalues -- 2.24019 2.24128 2.25275 2.27049 2.29558 Alpha virt. eigenvalues -- 2.30011 2.30140 2.31199 2.33586 2.34194 Alpha virt. eigenvalues -- 2.34572 2.35895 2.36312 2.37942 2.39757 Alpha virt. eigenvalues -- 2.41088 2.41413 2.41454 2.43605 2.44882 Alpha virt. eigenvalues -- 2.47433 2.49384 2.50260 2.50998 2.52314 Alpha virt. eigenvalues -- 2.54378 2.55369 2.57180 2.57951 2.59020 Alpha virt. eigenvalues -- 2.61714 2.63181 2.64055 2.66690 2.67380 Alpha virt. eigenvalues -- 2.70941 2.71460 2.72993 2.74593 2.77457 Alpha virt. eigenvalues -- 2.79867 2.81784 2.83829 2.84359 2.86636 Alpha virt. eigenvalues -- 2.89434 2.91416 2.94951 2.96324 2.98101 Alpha virt. eigenvalues -- 3.00335 3.00870 3.02322 3.04568 3.06964 Alpha virt. eigenvalues -- 3.08238 3.11652 3.14751 3.18897 3.20899 Alpha virt. eigenvalues -- 3.21374 3.23380 3.25647 3.27009 3.27747 Alpha virt. eigenvalues -- 3.30187 3.32033 3.33319 3.34511 3.35075 Alpha virt. eigenvalues -- 3.35601 3.38371 3.39202 3.40620 3.41359 Alpha virt. eigenvalues -- 3.41775 3.43652 3.45089 3.46876 3.47841 Alpha virt. eigenvalues -- 3.49392 3.50292 3.51488 3.52650 3.53444 Alpha virt. eigenvalues -- 3.53777 3.54992 3.56519 3.57073 3.58150 Alpha virt. eigenvalues -- 3.59864 3.60745 3.61617 3.63194 3.63831 Alpha virt. eigenvalues -- 3.64840 3.65700 3.67281 3.67647 3.69048 Alpha virt. eigenvalues -- 3.69466 3.71012 3.71387 3.73739 3.74207 Alpha virt. eigenvalues -- 3.74640 3.76145 3.77290 3.77844 3.80451 Alpha virt. eigenvalues -- 3.81105 3.81455 3.81541 3.82369 3.84382 Alpha virt. eigenvalues -- 3.85239 3.86546 3.88010 3.90032 3.91556 Alpha virt. eigenvalues -- 3.92063 3.93503 3.94002 3.94902 3.95964 Alpha virt. eigenvalues -- 3.96656 3.99157 4.00138 4.01986 4.02491 Alpha virt. eigenvalues -- 4.04199 4.04628 4.04840 4.06697 4.07839 Alpha virt. eigenvalues -- 4.09003 4.10314 4.10694 4.11638 4.12924 Alpha virt. eigenvalues -- 4.13807 4.14366 4.16254 4.17280 4.18572 Alpha virt. eigenvalues -- 4.21163 4.21840 4.24741 4.25691 4.26752 Alpha virt. eigenvalues -- 4.28081 4.28952 4.30504 4.31487 4.32980 Alpha virt. eigenvalues -- 4.35024 4.36184 4.37206 4.37942 4.41636 Alpha virt. eigenvalues -- 4.43164 4.44497 4.45215 4.46127 4.46473 Alpha virt. eigenvalues -- 4.47610 4.49369 4.50857 4.53303 4.54950 Alpha virt. eigenvalues -- 4.55902 4.57101 4.58332 4.58942 4.60790 Alpha virt. eigenvalues -- 4.61227 4.63093 4.63691 4.65254 4.65311 Alpha virt. eigenvalues -- 4.66584 4.67108 4.68496 4.71187 4.73160 Alpha virt. eigenvalues -- 4.73456 4.75818 4.77109 4.77963 4.79842 Alpha virt. eigenvalues -- 4.81760 4.82676 4.85512 4.86354 4.87662 Alpha virt. eigenvalues -- 4.88243 4.89857 4.90631 4.91426 4.93761 Alpha virt. eigenvalues -- 4.97578 4.98678 5.00249 5.02014 5.03565 Alpha virt. eigenvalues -- 5.06390 5.07079 5.08767 5.09519 5.10796 Alpha virt. eigenvalues -- 5.12077 5.12982 5.14152 5.15241 5.16367 Alpha virt. eigenvalues -- 5.17859 5.18848 5.21798 5.22933 5.24805 Alpha virt. eigenvalues -- 5.25131 5.25926 5.27254 5.28601 5.30420 Alpha virt. eigenvalues -- 5.30486 5.33020 5.34461 5.37149 5.38081 Alpha virt. eigenvalues -- 5.38915 5.41538 5.41949 5.44426 5.45232 Alpha virt. eigenvalues -- 5.47140 5.50318 5.51880 5.53791 5.54618 Alpha virt. eigenvalues -- 5.56929 5.59439 5.63030 5.64116 5.66158 Alpha virt. eigenvalues -- 5.67977 5.68735 5.69715 5.72476 5.78567 Alpha virt. eigenvalues -- 5.80148 5.83495 5.85188 5.89048 5.90543 Alpha virt. eigenvalues -- 5.91482 5.93058 5.96349 5.98451 5.98773 Alpha virt. eigenvalues -- 5.99228 6.02043 6.02989 6.06665 6.08222 Alpha virt. eigenvalues -- 6.13139 6.14797 6.17452 6.19282 6.20595 Alpha virt. eigenvalues -- 6.23990 6.36578 6.39929 6.43408 6.45726 Alpha virt. eigenvalues -- 6.48797 6.50522 6.55331 6.59243 6.60874 Alpha virt. eigenvalues -- 6.62002 6.64692 6.65615 6.66591 6.67131 Alpha virt. eigenvalues -- 6.70046 6.73385 6.74708 6.76736 6.77328 Alpha virt. eigenvalues -- 6.78905 6.87155 6.93730 6.95873 7.05518 Alpha virt. eigenvalues -- 7.09530 7.16959 7.17582 7.17868 7.25137 Alpha virt. eigenvalues -- 7.25539 7.28828 7.34720 7.37333 7.43619 Alpha virt. eigenvalues -- 7.54999 7.65868 7.76713 7.94800 7.96883 Alpha virt. eigenvalues -- 8.27931 8.33291 13.13678 14.58272 16.72286 Alpha virt. eigenvalues -- 17.39540 17.65071 17.83046 17.98519 18.44780 Alpha virt. eigenvalues -- 19.41005 Beta occ. eigenvalues -- -19.36166 -19.30097 -19.25626 -10.35247 -10.34804 Beta occ. eigenvalues -- -10.29471 -10.28787 -10.28146 -10.27998 -1.27649 Beta occ. eigenvalues -- -1.13446 -0.96199 -0.90765 -0.85268 -0.79962 Beta occ. eigenvalues -- -0.77949 -0.71000 -0.67114 -0.60392 -0.59196 Beta occ. eigenvalues -- -0.58373 -0.56610 -0.54469 -0.53169 -0.51896 Beta occ. eigenvalues -- -0.50696 -0.48855 -0.47339 -0.45963 -0.44886 Beta occ. eigenvalues -- -0.44151 -0.43647 -0.42177 -0.40374 -0.36618 Beta occ. eigenvalues -- -0.34511 Beta virt. eigenvalues -- -0.02832 0.02545 0.03448 0.03748 0.04111 Beta virt. eigenvalues -- 0.05220 0.05324 0.05644 0.05946 0.06289 Beta virt. eigenvalues -- 0.07413 0.07910 0.08154 0.09371 0.09981 Beta virt. eigenvalues -- 0.10700 0.11099 0.11378 0.11871 0.12320 Beta virt. eigenvalues -- 0.12749 0.12853 0.13158 0.13840 0.14028 Beta virt. eigenvalues -- 0.14157 0.14406 0.15086 0.15875 0.16093 Beta virt. eigenvalues -- 0.16447 0.17391 0.17451 0.18315 0.18691 Beta virt. eigenvalues -- 0.19626 0.19755 0.20207 0.20818 0.21269 Beta virt. eigenvalues -- 0.22098 0.22813 0.23026 0.23245 0.23397 Beta virt. eigenvalues -- 0.24019 0.24211 0.24791 0.25124 0.25513 Beta virt. eigenvalues -- 0.25936 0.26428 0.26649 0.27622 0.28306 Beta virt. eigenvalues -- 0.28975 0.29366 0.29630 0.29968 0.30765 Beta virt. eigenvalues -- 0.30987 0.31246 0.31974 0.32638 0.32862 Beta virt. eigenvalues -- 0.33407 0.33959 0.34131 0.34458 0.35342 Beta virt. eigenvalues -- 0.35674 0.36456 0.36757 0.37308 0.37505 Beta virt. eigenvalues -- 0.38131 0.38525 0.38752 0.39007 0.39323 Beta virt. eigenvalues -- 0.40036 0.40337 0.40659 0.41041 0.41474 Beta virt. eigenvalues -- 0.41906 0.42264 0.42476 0.42556 0.43012 Beta virt. eigenvalues -- 0.44410 0.44564 0.44751 0.45476 0.45908 Beta virt. eigenvalues -- 0.46397 0.46779 0.47334 0.47584 0.47844 Beta virt. eigenvalues -- 0.48109 0.48537 0.49198 0.49786 0.50480 Beta virt. eigenvalues -- 0.50488 0.51749 0.52300 0.52590 0.52874 Beta virt. eigenvalues -- 0.53437 0.54054 0.54534 0.55504 0.55787 Beta virt. eigenvalues -- 0.56201 0.56531 0.57782 0.57979 0.58248 Beta virt. eigenvalues -- 0.58480 0.59480 0.60068 0.60495 0.61285 Beta virt. eigenvalues -- 0.61514 0.62513 0.62659 0.63470 0.63969 Beta virt. eigenvalues -- 0.64659 0.64909 0.66726 0.66901 0.67213 Beta virt. eigenvalues -- 0.68215 0.69167 0.69989 0.70348 0.71400 Beta virt. eigenvalues -- 0.71778 0.72264 0.72826 0.73843 0.74632 Beta virt. eigenvalues -- 0.74853 0.75620 0.76378 0.76704 0.77180 Beta virt. eigenvalues -- 0.77575 0.78395 0.78626 0.79788 0.79847 Beta virt. eigenvalues -- 0.80658 0.81133 0.81467 0.81880 0.82697 Beta virt. eigenvalues -- 0.83532 0.83835 0.84507 0.85432 0.86118 Beta virt. eigenvalues -- 0.86844 0.87189 0.87282 0.87927 0.88850 Beta virt. eigenvalues -- 0.89352 0.89570 0.89830 0.90869 0.91003 Beta virt. eigenvalues -- 0.91160 0.91904 0.93218 0.93259 0.93773 Beta virt. eigenvalues -- 0.95293 0.95578 0.95909 0.96426 0.97013 Beta virt. eigenvalues -- 0.98123 0.98351 0.98995 0.99118 1.00273 Beta virt. eigenvalues -- 1.00744 1.01736 1.02125 1.02508 1.03109 Beta virt. eigenvalues -- 1.04031 1.04404 1.04806 1.05852 1.05999 Beta virt. eigenvalues -- 1.06978 1.07433 1.08039 1.08751 1.09683 Beta virt. eigenvalues -- 1.10097 1.11144 1.11619 1.11757 1.12145 Beta virt. eigenvalues -- 1.12666 1.13549 1.14058 1.14381 1.15296 Beta virt. eigenvalues -- 1.15940 1.16546 1.17257 1.17910 1.18934 Beta virt. eigenvalues -- 1.19153 1.20392 1.21187 1.21654 1.22165 Beta virt. eigenvalues -- 1.22653 1.23298 1.24739 1.25212 1.25513 Beta virt. eigenvalues -- 1.25890 1.26886 1.28561 1.29046 1.31468 Beta virt. eigenvalues -- 1.31506 1.31633 1.32623 1.33217 1.33880 Beta virt. eigenvalues -- 1.34679 1.35567 1.36700 1.37410 1.37892 Beta virt. eigenvalues -- 1.38101 1.39111 1.39751 1.41475 1.41520 Beta virt. eigenvalues -- 1.42638 1.42954 1.44065 1.44825 1.45236 Beta virt. eigenvalues -- 1.45730 1.45992 1.47741 1.47822 1.49571 Beta virt. eigenvalues -- 1.50010 1.50612 1.50753 1.51432 1.53048 Beta virt. eigenvalues -- 1.53517 1.53591 1.54469 1.55436 1.55522 Beta virt. eigenvalues -- 1.55996 1.56847 1.57943 1.58448 1.59255 Beta virt. eigenvalues -- 1.59613 1.60506 1.60842 1.61302 1.61855 Beta virt. eigenvalues -- 1.61986 1.62898 1.63356 1.63944 1.65280 Beta virt. eigenvalues -- 1.65383 1.66378 1.66652 1.66987 1.67669 Beta virt. eigenvalues -- 1.69005 1.69750 1.70440 1.71089 1.71242 Beta virt. eigenvalues -- 1.72844 1.73322 1.74149 1.75131 1.76192 Beta virt. eigenvalues -- 1.76773 1.76936 1.77636 1.77793 1.78402 Beta virt. eigenvalues -- 1.79656 1.80123 1.81705 1.82128 1.82706 Beta virt. eigenvalues -- 1.83634 1.84565 1.85824 1.86781 1.87460 Beta virt. eigenvalues -- 1.88085 1.89306 1.90134 1.90489 1.91204 Beta virt. eigenvalues -- 1.92624 1.93215 1.93476 1.94755 1.95929 Beta virt. eigenvalues -- 1.96380 1.97889 1.99402 1.99587 2.00658 Beta virt. eigenvalues -- 2.01106 2.02964 2.03090 2.04230 2.04474 Beta virt. eigenvalues -- 2.05720 2.06647 2.07620 2.09073 2.09536 Beta virt. eigenvalues -- 2.10641 2.11147 2.11994 2.12400 2.13331 Beta virt. eigenvalues -- 2.13952 2.14745 2.15793 2.16779 2.17141 Beta virt. eigenvalues -- 2.18602 2.19792 2.20482 2.21223 2.22658 Beta virt. eigenvalues -- 2.22894 2.24149 2.24457 2.25663 2.27586 Beta virt. eigenvalues -- 2.29694 2.30204 2.30341 2.31471 2.33869 Beta virt. eigenvalues -- 2.34426 2.34783 2.35999 2.36713 2.38112 Beta virt. eigenvalues -- 2.40090 2.41234 2.41520 2.41641 2.43719 Beta virt. eigenvalues -- 2.45068 2.47672 2.49663 2.50305 2.51110 Beta virt. eigenvalues -- 2.52382 2.54640 2.55531 2.57315 2.58053 Beta virt. eigenvalues -- 2.59203 2.61881 2.63448 2.64289 2.66905 Beta virt. eigenvalues -- 2.67773 2.71370 2.71760 2.73356 2.74684 Beta virt. eigenvalues -- 2.77543 2.80124 2.82311 2.83908 2.84907 Beta virt. eigenvalues -- 2.86729 2.89495 2.91550 2.95075 2.96517 Beta virt. eigenvalues -- 2.98136 3.00622 3.01248 3.02543 3.04731 Beta virt. eigenvalues -- 3.07077 3.08397 3.11702 3.14912 3.19118 Beta virt. eigenvalues -- 3.21036 3.22072 3.24186 3.25895 3.27310 Beta virt. eigenvalues -- 3.28032 3.30300 3.32089 3.33367 3.34553 Beta virt. eigenvalues -- 3.35174 3.35781 3.38548 3.39469 3.40810 Beta virt. eigenvalues -- 3.41539 3.41854 3.43670 3.45156 3.46917 Beta virt. eigenvalues -- 3.48013 3.49474 3.50364 3.51538 3.52693 Beta virt. eigenvalues -- 3.53493 3.53801 3.55030 3.56565 3.57110 Beta virt. eigenvalues -- 3.58193 3.59927 3.60772 3.61628 3.63214 Beta virt. eigenvalues -- 3.63844 3.64850 3.65763 3.67302 3.67735 Beta virt. eigenvalues -- 3.69079 3.69474 3.71035 3.71461 3.73841 Beta virt. eigenvalues -- 3.74245 3.74674 3.76175 3.77296 3.77941 Beta virt. eigenvalues -- 3.80486 3.81139 3.81531 3.81588 3.82471 Beta virt. eigenvalues -- 3.84436 3.85257 3.86590 3.88088 3.90065 Beta virt. eigenvalues -- 3.91569 3.92085 3.93570 3.94051 3.94939 Beta virt. eigenvalues -- 3.95993 3.96736 3.99213 4.00185 4.02054 Beta virt. eigenvalues -- 4.02779 4.04235 4.04653 4.04920 4.06888 Beta virt. eigenvalues -- 4.07928 4.09028 4.10342 4.10811 4.11755 Beta virt. eigenvalues -- 4.13057 4.13869 4.14493 4.16488 4.17428 Beta virt. eigenvalues -- 4.19066 4.21307 4.22054 4.24896 4.25915 Beta virt. eigenvalues -- 4.26871 4.28170 4.29141 4.30661 4.32000 Beta virt. eigenvalues -- 4.33797 4.35261 4.36706 4.37368 4.38322 Beta virt. eigenvalues -- 4.41957 4.43336 4.44651 4.45357 4.46267 Beta virt. eigenvalues -- 4.46666 4.47989 4.49897 4.51131 4.53428 Beta virt. eigenvalues -- 4.55243 4.56542 4.57454 4.58451 4.58997 Beta virt. eigenvalues -- 4.60848 4.61616 4.63651 4.63831 4.65392 Beta virt. eigenvalues -- 4.65489 4.66689 4.67384 4.68538 4.71477 Beta virt. eigenvalues -- 4.73225 4.73522 4.75889 4.77211 4.78070 Beta virt. eigenvalues -- 4.79892 4.81822 4.82788 4.85623 4.86373 Beta virt. eigenvalues -- 4.87673 4.88366 4.89931 4.90753 4.91661 Beta virt. eigenvalues -- 4.93845 4.97691 4.98734 5.00332 5.02094 Beta virt. eigenvalues -- 5.03642 5.06449 5.07126 5.08864 5.09562 Beta virt. eigenvalues -- 5.10817 5.12160 5.13016 5.14207 5.15266 Beta virt. eigenvalues -- 5.16398 5.17941 5.18878 5.21821 5.23011 Beta virt. eigenvalues -- 5.24845 5.25173 5.25990 5.27278 5.28622 Beta virt. eigenvalues -- 5.30510 5.30559 5.33067 5.34571 5.37202 Beta virt. eigenvalues -- 5.38105 5.38936 5.41570 5.42019 5.44486 Beta virt. eigenvalues -- 5.45280 5.47167 5.50355 5.51923 5.53819 Beta virt. eigenvalues -- 5.54630 5.56956 5.59463 5.63101 5.64126 Beta virt. eigenvalues -- 5.66209 5.68374 5.68814 5.70040 5.72752 Beta virt. eigenvalues -- 5.78792 5.80570 5.83629 5.85218 5.89075 Beta virt. eigenvalues -- 5.90628 5.91631 5.93512 5.96576 5.98631 Beta virt. eigenvalues -- 5.99365 6.00043 6.02217 6.04169 6.07042 Beta virt. eigenvalues -- 6.08260 6.13587 6.15359 6.21218 6.21555 Beta virt. eigenvalues -- 6.24107 6.24592 6.37525 6.41696 6.44656 Beta virt. eigenvalues -- 6.47506 6.48830 6.51634 6.55348 6.60460 Beta virt. eigenvalues -- 6.61573 6.62917 6.64990 6.66586 6.67150 Beta virt. eigenvalues -- 6.68697 6.70108 6.74726 6.76823 6.78822 Beta virt. eigenvalues -- 6.79467 6.82173 6.88885 6.97787 6.99077 Beta virt. eigenvalues -- 7.05539 7.09579 7.17851 7.18973 7.21020 Beta virt. eigenvalues -- 7.26085 7.26737 7.30622 7.36061 7.37353 Beta virt. eigenvalues -- 7.46781 7.55006 7.65872 7.77747 7.95794 Beta virt. eigenvalues -- 7.97100 8.28882 8.33378 13.16639 14.59712 Beta virt. eigenvalues -- 16.72286 17.39544 17.65072 17.83040 17.98517 Beta virt. eigenvalues -- 18.44773 19.41004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.435300 0.471774 0.012118 -0.025358 -0.043375 -0.033964 2 C 0.471774 6.852711 0.440961 0.428659 -0.388449 0.001316 3 H 0.012118 0.440961 0.356395 0.007711 -0.011501 -0.030917 4 H -0.025358 0.428659 0.007711 0.386326 -0.064269 0.017018 5 C -0.043375 -0.388449 -0.011501 -0.064269 6.416559 -0.918008 6 C -0.033964 0.001316 -0.030917 0.017018 -0.918008 6.778924 7 H -0.017225 -0.015188 -0.006821 0.000720 -0.159664 0.435752 8 H -0.041108 -0.127695 -0.013507 -0.003210 -0.111334 0.431638 9 C 0.007346 -0.007402 0.007942 -0.000955 0.130467 -0.086416 10 H 0.002254 0.013138 0.000588 0.000355 0.000008 0.025443 11 H 0.002369 0.002909 0.002549 -0.000883 0.012979 -0.159286 12 C 0.002394 -0.028714 0.000336 -0.001497 -0.037604 -0.028510 13 H -0.000139 -0.001197 -0.000339 0.000024 0.005596 0.059950 14 H 0.000981 0.001610 0.000422 -0.000183 -0.005484 -0.037578 15 C -0.016044 -0.052805 -0.018217 -0.015878 -0.205195 -0.044391 16 H -0.005353 -0.039882 -0.011972 0.002311 -0.001491 0.012677 17 H -0.000800 -0.003674 0.001808 -0.004724 -0.013200 -0.097346 18 H -0.000012 -0.021148 -0.002259 -0.004653 -0.097120 0.032804 19 O 0.016441 0.068896 -0.000089 -0.000739 -0.669977 0.163095 20 H 0.008519 -0.021149 -0.003730 -0.003510 0.063332 -0.044361 21 O 0.000470 0.001272 0.000187 -0.000050 -0.008544 -0.026074 22 O 0.000101 -0.000598 0.000023 -0.000056 0.000524 -0.010113 7 8 9 10 11 12 1 H -0.017225 -0.041108 0.007346 0.002254 0.002369 0.002394 2 C -0.015188 -0.127695 -0.007402 0.013138 0.002909 -0.028714 3 H -0.006821 -0.013507 0.007942 0.000588 0.002549 0.000336 4 H 0.000720 -0.003210 -0.000955 0.000355 -0.000883 -0.001497 5 C -0.159664 -0.111334 0.130467 0.000008 0.012979 -0.037604 6 C 0.435752 0.431638 -0.086416 0.025443 -0.159286 -0.028510 7 H 0.560949 0.056972 -0.056281 0.005440 -0.054805 -0.052477 8 H 0.056972 0.592409 -0.106836 -0.016575 -0.036772 0.011726 9 C -0.056281 -0.106836 6.022074 0.451156 0.450557 -0.303143 10 H 0.005440 -0.016575 0.451156 0.441288 -0.055225 -0.124683 11 H -0.054805 -0.036772 0.450557 -0.055225 0.689312 -0.023330 12 C -0.052477 0.011726 -0.303143 -0.124683 -0.023330 6.395678 13 H 0.013386 0.022199 -0.117123 0.024035 -0.127504 0.333590 14 H -0.029225 -0.041498 0.018225 -0.030342 0.077322 0.369387 15 C -0.008486 0.055825 -0.037793 -0.004851 -0.032056 -0.001064 16 H 0.011827 0.011088 -0.013376 -0.002399 -0.008034 0.002346 17 H -0.011779 0.004857 0.013914 -0.005197 -0.002492 -0.001933 18 H -0.000104 0.001701 0.001214 0.000747 0.001985 0.001513 19 O 0.034604 -0.002242 0.004064 -0.012461 -0.001909 -0.002860 20 H -0.001051 -0.000982 0.006828 -0.001660 0.000147 0.001828 21 O -0.043390 -0.021660 0.060434 0.011085 0.016642 -0.018786 22 O 0.005287 -0.000406 -0.016727 -0.003846 -0.006384 -0.118315 13 14 15 16 17 18 1 H -0.000139 0.000981 -0.016044 -0.005353 -0.000800 -0.000012 2 C -0.001197 0.001610 -0.052805 -0.039882 -0.003674 -0.021148 3 H -0.000339 0.000422 -0.018217 -0.011972 0.001808 -0.002259 4 H 0.000024 -0.000183 -0.015878 0.002311 -0.004724 -0.004653 5 C 0.005596 -0.005484 -0.205195 -0.001491 -0.013200 -0.097120 6 C 0.059950 -0.037578 -0.044391 0.012677 -0.097346 0.032804 7 H 0.013386 -0.029225 -0.008486 0.011827 -0.011779 -0.000104 8 H 0.022199 -0.041498 0.055825 0.011088 0.004857 0.001701 9 C -0.117123 0.018225 -0.037793 -0.013376 0.013914 0.001214 10 H 0.024035 -0.030342 -0.004851 -0.002399 -0.005197 0.000747 11 H -0.127504 0.077322 -0.032056 -0.008034 -0.002492 0.001985 12 C 0.333590 0.369387 -0.001064 0.002346 -0.001933 0.001513 13 H 0.683932 -0.217940 0.003287 0.000545 0.000741 0.000056 14 H -0.217940 0.613077 -0.001146 -0.000353 -0.000130 -0.000047 15 C 0.003287 -0.001146 6.463228 0.383574 0.400062 0.454322 16 H 0.000545 -0.000353 0.383574 0.379864 -0.010226 -0.007327 17 H 0.000741 -0.000130 0.400062 -0.010226 0.448277 -0.031484 18 H 0.000056 -0.000047 0.454322 -0.007327 -0.031484 0.413945 19 O 0.001904 -0.004169 0.050684 -0.001382 0.027223 0.000817 20 H 0.000139 0.000216 0.013344 0.000219 0.013271 -0.004923 21 O -0.007722 0.023623 -0.002024 -0.000631 -0.000516 -0.000044 22 O 0.038503 0.043995 0.000105 0.000248 -0.000023 0.000005 19 20 21 22 1 H 0.016441 0.008519 0.000470 0.000101 2 C 0.068896 -0.021149 0.001272 -0.000598 3 H -0.000089 -0.003730 0.000187 0.000023 4 H -0.000739 -0.003510 -0.000050 -0.000056 5 C -0.669977 0.063332 -0.008544 0.000524 6 C 0.163095 -0.044361 -0.026074 -0.010113 7 H 0.034604 -0.001051 -0.043390 0.005287 8 H -0.002242 -0.000982 -0.021660 -0.000406 9 C 0.004064 0.006828 0.060434 -0.016727 10 H -0.012461 -0.001660 0.011085 -0.003846 11 H -0.001909 0.000147 0.016642 -0.006384 12 C -0.002860 0.001828 -0.018786 -0.118315 13 H 0.001904 0.000139 -0.007722 0.038503 14 H -0.004169 0.000216 0.023623 0.043995 15 C 0.050684 0.013344 -0.002024 0.000105 16 H -0.001382 0.000219 -0.000631 0.000248 17 H 0.027223 0.013271 -0.000516 -0.000023 18 H 0.000817 -0.004923 -0.000044 0.000005 19 O 8.952214 0.168912 -0.001609 -0.000143 20 H 0.168912 0.706702 0.000063 0.000006 21 O -0.001609 0.000063 8.430317 -0.293321 22 O -0.000143 0.000006 -0.293321 8.757660 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000686 -0.000483 -0.000539 -0.000701 0.002343 0.000288 2 C -0.000483 0.001157 0.000124 -0.000158 -0.003237 0.003008 3 H -0.000539 0.000124 0.000121 0.000266 0.000006 -0.000408 4 H -0.000701 -0.000158 0.000266 0.000666 -0.001153 0.000246 5 C 0.002343 -0.003237 0.000006 -0.001153 0.006702 -0.008544 6 C 0.000288 0.003008 -0.000408 0.000246 -0.008544 -0.005131 7 H -0.000633 -0.001745 0.000498 0.000103 0.005542 -0.009422 8 H 0.000845 0.000674 0.000106 0.000070 -0.002196 0.000788 9 C -0.002039 0.001359 -0.000086 0.001134 -0.000198 0.010775 10 H -0.000275 -0.000908 0.000041 0.000015 -0.002775 -0.001366 11 H -0.000187 0.000407 -0.000055 0.000159 -0.000718 0.011438 12 C -0.000393 -0.000732 0.000079 0.000062 0.002347 -0.004454 13 H 0.000015 0.000133 0.000036 0.000005 -0.000264 -0.008812 14 H 0.000005 -0.000078 -0.000027 -0.000002 0.001095 0.004815 15 C 0.000912 -0.000128 -0.000008 -0.000662 0.000168 -0.000209 16 H -0.000066 0.000169 0.000223 0.000179 0.001389 -0.000620 17 H 0.000074 0.000235 0.000116 0.000026 0.000405 -0.000231 18 H 0.000134 -0.000528 -0.000325 -0.000439 -0.001585 0.000827 19 O -0.000387 0.000274 0.000026 0.000366 0.000614 -0.000491 20 H 0.000320 -0.000013 -0.000045 -0.000214 0.000297 0.000218 21 O 0.000093 0.000807 -0.000134 0.000032 -0.000623 0.008582 22 O -0.000058 -0.000259 0.000002 -0.000007 0.000674 -0.002016 7 8 9 10 11 12 1 H -0.000633 0.000845 -0.002039 -0.000275 -0.000187 -0.000393 2 C -0.001745 0.000674 0.001359 -0.000908 0.000407 -0.000732 3 H 0.000498 0.000106 -0.000086 0.000041 -0.000055 0.000079 4 H 0.000103 0.000070 0.001134 0.000015 0.000159 0.000062 5 C 0.005542 -0.002196 -0.000198 -0.002775 -0.000718 0.002347 6 C -0.009422 0.000788 0.010775 -0.001366 0.011438 -0.004454 7 H 0.010809 -0.003285 -0.002250 0.002812 -0.000516 0.003843 8 H -0.003285 -0.005933 0.005599 0.002156 0.001555 -0.000022 9 C -0.002250 0.005599 0.021342 -0.007908 -0.011725 -0.012135 10 H 0.002812 0.002156 -0.007908 0.018895 -0.000973 -0.006022 11 H -0.000516 0.001555 -0.011725 -0.000973 0.004142 -0.007516 12 C 0.003843 -0.000022 -0.012135 -0.006022 -0.007516 -0.014109 13 H -0.000788 -0.003074 -0.001452 -0.009878 0.004061 0.026453 14 H 0.000569 0.002972 -0.007548 0.004369 -0.000896 -0.004748 15 C -0.002343 -0.000890 0.002692 -0.000483 0.001005 0.000051 16 H 0.000001 -0.000326 0.000564 0.000430 0.000129 -0.000104 17 H 0.000168 -0.000258 0.000171 0.000379 0.000593 0.000070 18 H -0.000038 0.000267 -0.001472 -0.000383 -0.000483 -0.000036 19 O -0.000403 -0.000186 0.001431 -0.000421 0.000334 -0.000259 20 H -0.000079 -0.000054 -0.001003 -0.000102 -0.000036 -0.000058 21 O -0.002726 0.000266 0.013298 0.001477 -0.001610 0.000545 22 O 0.001014 0.001365 -0.002779 -0.000334 -0.000260 -0.002905 13 14 15 16 17 18 1 H 0.000015 0.000005 0.000912 -0.000066 0.000074 0.000134 2 C 0.000133 -0.000078 -0.000128 0.000169 0.000235 -0.000528 3 H 0.000036 -0.000027 -0.000008 0.000223 0.000116 -0.000325 4 H 0.000005 -0.000002 -0.000662 0.000179 0.000026 -0.000439 5 C -0.000264 0.001095 0.000168 0.001389 0.000405 -0.001585 6 C -0.008812 0.004815 -0.000209 -0.000620 -0.000231 0.000827 7 H -0.000788 0.000569 -0.002343 0.000001 0.000168 -0.000038 8 H -0.003074 0.002972 -0.000890 -0.000326 -0.000258 0.000267 9 C -0.001452 -0.007548 0.002692 0.000564 0.000171 -0.001472 10 H -0.009878 0.004369 -0.000483 0.000430 0.000379 -0.000383 11 H 0.004061 -0.000896 0.001005 0.000129 0.000593 -0.000483 12 C 0.026453 -0.004748 0.000051 -0.000104 0.000070 -0.000036 13 H 0.020812 -0.004056 -0.000561 -0.000109 -0.000180 0.000007 14 H -0.004056 0.015689 0.000510 0.000030 0.000116 0.000016 15 C -0.000561 0.000510 0.000986 -0.001354 -0.002318 0.002235 16 H -0.000109 0.000030 -0.001354 -0.000264 0.000016 -0.000163 17 H -0.000180 0.000116 -0.002318 0.000016 0.000644 0.000082 18 H 0.000007 0.000016 0.002235 -0.000163 0.000082 0.001444 19 O -0.000178 0.000159 -0.000297 -0.000079 -0.000052 0.000018 20 H -0.000028 0.000034 0.000314 -0.000119 -0.000047 0.000392 21 O -0.021135 -0.009915 -0.000017 0.000068 -0.000028 -0.000013 22 O 0.010016 0.004697 0.000124 0.000023 0.000026 0.000002 19 20 21 22 1 H -0.000387 0.000320 0.000093 -0.000058 2 C 0.000274 -0.000013 0.000807 -0.000259 3 H 0.000026 -0.000045 -0.000134 0.000002 4 H 0.000366 -0.000214 0.000032 -0.000007 5 C 0.000614 0.000297 -0.000623 0.000674 6 C -0.000491 0.000218 0.008582 -0.002016 7 H -0.000403 -0.000079 -0.002726 0.001014 8 H -0.000186 -0.000054 0.000266 0.001365 9 C 0.001431 -0.001003 0.013298 -0.002779 10 H -0.000421 -0.000102 0.001477 -0.000334 11 H 0.000334 -0.000036 -0.001610 -0.000260 12 C -0.000259 -0.000058 0.000545 -0.002905 13 H -0.000178 -0.000028 -0.021135 0.010016 14 H 0.000159 0.000034 -0.009915 0.004697 15 C -0.000297 0.000314 -0.000017 0.000124 16 H -0.000079 -0.000119 0.000068 0.000023 17 H -0.000052 -0.000047 -0.000028 0.000026 18 H 0.000018 0.000392 -0.000013 0.000002 19 O -0.000269 -0.000356 0.000132 -0.000002 20 H -0.000356 0.000592 -0.000003 0.000005 21 O 0.000132 -0.000003 0.455464 -0.157397 22 O -0.000002 0.000005 -0.157397 0.855890 Mulliken charges and spin densities: 1 2 1 H 0.223308 -0.000049 2 C -1.575346 0.000078 3 H 0.268312 0.000017 4 H 0.282840 -0.000008 5 C 2.105749 0.000291 6 C -0.441653 -0.000721 7 H 0.331559 0.001128 8 H 0.335410 0.000438 9 C -0.428168 0.007767 10 H 0.281702 -0.001255 11 H 0.251908 -0.001152 12 C -0.375880 -0.020043 13 H 0.284077 0.011021 14 H 0.219236 0.007807 15 C -1.384483 -0.000274 16 H 0.297725 0.000016 17 H 0.273370 0.000006 18 H 0.260013 -0.000041 19 O -0.791276 -0.000027 20 H 0.097840 0.000017 21 O -0.119720 0.287161 22 O -0.396526 0.707822 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.800886 0.000038 5 C 2.105749 0.000291 6 C 0.225317 0.000845 9 C 0.105442 0.005360 12 C 0.127433 -0.001214 15 C -0.553373 -0.000293 19 O -0.693435 -0.000010 21 O -0.119720 0.287161 22 O -0.396526 0.707822 Electronic spatial extent (au): = 1819.2687 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3724 Y= -0.9253 Z= 0.3274 Tot= 3.5123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.0337 YY= -56.0566 ZZ= -56.6795 XY= -5.2972 XZ= -2.6219 YZ= -1.2612 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7771 YY= 2.2000 ZZ= 1.5771 XY= -5.2972 XZ= -2.6219 YZ= -1.2612 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -65.3411 YYY= -2.0761 ZZZ= -1.7859 XYY= 5.3493 XXY= -23.5177 XXZ= -3.1745 XZZ= 8.7563 YZZ= 1.4714 YYZ= 0.6787 XYZ= -0.5953 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1834.2587 YYYY= -299.2616 ZZZZ= -248.1840 XXXY= -0.6946 XXXZ= 18.5328 YYYX= 16.2895 YYYZ= 6.1907 ZZZX= 6.9312 ZZZY= 0.7038 XXYY= -336.9473 XXZZ= -336.6769 YYZZ= -90.7678 XXYZ= -1.4192 YYXZ= 1.6540 ZZXY= 3.3522 N-N= 4.826122872476D+02 E-N=-2.045380629182D+03 KE= 4.593173123738D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00288 0.00103 0.00096 2 C(13) -0.00002 -0.01805 -0.00644 -0.00602 3 H(1) 0.00000 0.00074 0.00027 0.00025 4 H(1) 0.00000 -0.00695 -0.00248 -0.00232 5 C(13) 0.00011 0.12705 0.04533 0.04238 6 C(13) -0.00013 -0.14414 -0.05143 -0.04808 7 H(1) 0.00020 0.87656 0.31278 0.29239 8 H(1) 0.00001 0.04510 0.01609 0.01504 9 C(13) -0.00089 -0.99906 -0.35649 -0.33325 10 H(1) -0.00042 -1.88053 -0.67102 -0.62728 11 H(1) -0.00011 -0.49476 -0.17654 -0.16503 12 C(13) -0.01068 -12.01151 -4.28600 -4.00661 13 H(1) 0.00552 24.67752 8.80555 8.23154 14 H(1) 0.00470 20.98848 7.48921 7.00100 15 C(13) 0.00000 -0.00495 -0.00177 -0.00165 16 H(1) 0.00000 -0.00095 -0.00034 -0.00032 17 H(1) 0.00000 0.00440 0.00157 0.00147 18 H(1) 0.00000 -0.00516 -0.00184 -0.00172 19 O(17) 0.00001 -0.00740 -0.00264 -0.00247 20 H(1) 0.00001 0.02616 0.00934 0.00873 21 O(17) 0.03944 -23.91085 -8.53199 -7.97580 22 O(17) 0.03969 -24.05925 -8.58494 -8.02530 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001136 -0.000621 -0.000515 2 Atom 0.001332 -0.000661 -0.000671 3 Atom 0.001289 -0.000544 -0.000745 4 Atom 0.000841 -0.000418 -0.000423 5 Atom 0.002364 -0.001194 -0.001170 6 Atom 0.005947 -0.003256 -0.002691 7 Atom 0.007797 -0.003512 -0.004285 8 Atom 0.004036 -0.002824 -0.001213 9 Atom 0.004619 -0.000916 -0.003703 10 Atom 0.002019 0.000164 -0.002183 11 Atom 0.004441 -0.001022 -0.003419 12 Atom 0.001590 0.004876 -0.006466 13 Atom -0.005736 0.014169 -0.008433 14 Atom -0.000584 -0.003159 0.003744 15 Atom 0.001506 -0.000799 -0.000707 16 Atom 0.001504 -0.000952 -0.000552 17 Atom 0.001330 -0.000651 -0.000679 18 Atom 0.000891 -0.000472 -0.000419 19 Atom 0.001255 -0.000561 -0.000694 20 Atom 0.000851 -0.000390 -0.000462 21 Atom -0.531479 0.238961 0.292518 22 Atom -0.955772 0.416544 0.539228 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000328 0.000535 -0.000104 2 Atom -0.000284 0.000209 -0.000025 3 Atom -0.000636 0.000004 -0.000008 4 Atom -0.000124 0.000086 -0.000010 5 Atom 0.000295 0.000050 -0.000010 6 Atom 0.001263 0.001610 0.000686 7 Atom -0.002639 -0.000406 0.000084 8 Atom 0.000063 0.002986 0.000033 9 Atom 0.005921 0.001032 0.000150 10 Atom 0.003355 0.000892 0.000486 11 Atom 0.005242 -0.002912 -0.001923 12 Atom 0.012788 0.004885 0.010216 13 Atom 0.007910 0.000665 0.005128 14 Atom 0.007363 0.009395 0.009997 15 Atom 0.000322 -0.000579 -0.000089 16 Atom -0.000058 -0.000977 0.000011 17 Atom 0.000763 -0.000727 -0.000267 18 Atom 0.000173 -0.000317 -0.000044 19 Atom 0.000767 0.000381 0.000192 20 Atom 0.000367 0.000175 0.000050 21 Atom -0.549702 0.612050 -1.054981 22 Atom -1.049380 1.080424 -1.961081 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.365 -0.130 -0.122 0.0007 0.8535 0.5212 1 H(1) Bbb -0.0007 -0.357 -0.127 -0.119 -0.3283 -0.4921 0.8063 Bcc 0.0014 0.723 0.258 0.241 0.9446 -0.1717 0.2798 Baa -0.0007 -0.094 -0.034 -0.031 0.1652 0.9158 -0.3660 2 C(13) Bbb -0.0007 -0.093 -0.033 -0.031 -0.0425 0.3774 0.9251 Bcc 0.0014 0.187 0.067 0.062 0.9853 -0.1373 0.1013 Baa -0.0008 -0.401 -0.143 -0.134 0.1967 0.6353 0.7468 3 H(1) Bbb -0.0007 -0.393 -0.140 -0.131 0.2247 0.7122 -0.6650 Bcc 0.0015 0.794 0.283 0.265 0.9544 -0.2987 0.0027 Baa -0.0004 -0.230 -0.082 -0.077 0.0456 0.8409 0.5392 4 H(1) Bbb -0.0004 -0.228 -0.081 -0.076 -0.1091 -0.5324 0.8394 Bcc 0.0009 0.459 0.164 0.153 0.9930 -0.0972 0.0675 Baa -0.0012 -0.164 -0.059 -0.055 -0.0828 0.9604 0.2662 5 C(13) Bbb -0.0012 -0.157 -0.056 -0.052 0.0088 -0.2664 0.9638 Bcc 0.0024 0.321 0.114 0.107 0.9965 0.0821 0.0137 Baa -0.0037 -0.499 -0.178 -0.166 -0.0224 0.8473 -0.5306 6 C(13) Bbb -0.0027 -0.364 -0.130 -0.121 -0.2287 0.5123 0.8278 Bcc 0.0064 0.863 0.308 0.288 0.9732 0.1399 0.1823 Baa -0.0043 -2.294 -0.818 -0.765 0.0382 0.0214 0.9990 7 H(1) Bbb -0.0041 -2.186 -0.780 -0.729 0.2156 0.9761 -0.0291 Bcc 0.0084 4.480 1.598 1.494 0.9757 -0.2165 -0.0327 Baa -0.0028 -1.507 -0.538 -0.503 -0.0020 0.9999 -0.0166 8 H(1) Bbb -0.0026 -1.368 -0.488 -0.456 -0.4123 0.0143 0.9109 Bcc 0.0054 2.875 1.026 0.959 0.9110 0.0087 0.4122 Baa -0.0049 -0.651 -0.232 -0.217 -0.5214 0.7702 0.3672 9 C(13) Bbb -0.0036 -0.484 -0.173 -0.162 0.1357 -0.3500 0.9269 Bcc 0.0085 1.135 0.405 0.379 0.8424 0.5331 0.0780 Baa -0.0025 -1.341 -0.479 -0.447 -0.5388 0.5608 0.6287 10 H(1) Bbb -0.0022 -1.176 -0.420 -0.392 0.2944 -0.5739 0.7642 Bcc 0.0047 2.517 0.898 0.840 0.7893 0.5968 0.1441 Baa -0.0045 -2.394 -0.854 -0.799 0.0019 0.4831 0.8756 11 H(1) Bbb -0.0041 -2.211 -0.789 -0.737 -0.5726 0.7183 -0.3951 Bcc 0.0086 4.605 1.643 1.536 0.8198 0.5006 -0.2780 Baa -0.0132 -1.771 -0.632 -0.591 0.2965 -0.6203 0.7262 12 C(13) Bbb -0.0074 -0.989 -0.353 -0.330 0.7570 -0.3110 -0.5747 Bcc 0.0206 2.760 0.985 0.921 0.5823 0.7201 0.3773 Baa -0.0101 -5.383 -1.921 -1.795 0.4669 -0.3260 0.8220 13 H(1) Bbb -0.0078 -4.170 -1.488 -1.391 0.8258 -0.1718 -0.5371 Bcc 0.0179 9.552 3.409 3.186 0.3164 0.9296 0.1890 Baa -0.0104 -5.538 -1.976 -1.847 -0.1718 0.8544 -0.4905 14 H(1) Bbb -0.0080 -4.265 -1.522 -1.423 0.8287 -0.1439 -0.5408 Bcc 0.0184 9.803 3.498 3.270 0.5326 0.4994 0.6833 Baa -0.0009 -0.115 -0.041 -0.038 0.1209 0.5723 0.8111 15 C(13) Bbb -0.0008 -0.112 -0.040 -0.037 -0.2433 0.8092 -0.5347 Bcc 0.0017 0.227 0.081 0.076 0.9624 0.1327 -0.2371 Baa -0.0010 -0.513 -0.183 -0.171 0.2101 0.8520 0.4795 16 H(1) Bbb -0.0009 -0.499 -0.178 -0.166 0.3060 -0.5232 0.7954 Bcc 0.0019 1.011 0.361 0.337 0.9285 -0.0204 -0.3706 Baa -0.0009 -0.498 -0.178 -0.166 0.0090 0.6754 0.7374 17 H(1) Bbb -0.0009 -0.478 -0.171 -0.159 -0.4277 0.6691 -0.6077 Bcc 0.0018 0.976 0.348 0.326 0.9039 0.3099 -0.2949 Baa -0.0005 -0.265 -0.095 -0.088 0.0381 0.7976 0.6020 18 H(1) Bbb -0.0005 -0.261 -0.093 -0.087 0.2507 -0.5908 0.7669 Bcc 0.0010 0.526 0.188 0.175 0.9673 0.1217 -0.2224 Baa -0.0009 0.063 0.022 0.021 -0.2307 0.8623 -0.4508 19 O(17) Bbb -0.0007 0.054 0.019 0.018 -0.3096 0.3742 0.8741 Bcc 0.0016 -0.117 -0.042 -0.039 0.9224 0.3412 0.1807 Baa -0.0005 -0.262 -0.093 -0.087 -0.1999 0.9082 -0.3677 20 H(1) Bbb -0.0005 -0.258 -0.092 -0.086 -0.2107 0.3267 0.9214 Bcc 0.0010 0.520 0.186 0.173 0.9569 0.2617 0.1260 Baa -0.8581 62.090 22.155 20.711 0.8501 -0.0753 -0.5212 21 O(17) Bbb -0.7752 56.091 20.015 18.710 0.3890 0.7570 0.5250 Bcc 1.6332 -118.180 -42.170 -39.421 0.3550 -0.6491 0.6728 Baa -1.5276 110.536 39.442 36.871 0.9344 0.2715 -0.2308 22 O(17) Bbb -1.4841 107.389 38.319 35.821 -0.0320 0.7091 0.7044 Bcc 3.0117 -217.925 -77.761 -72.692 0.3549 -0.6507 0.6712 --------------------------------------------------------------------------------- 1\1\GINC-NODE350\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M006\\0,2\H,-2.3427015 824,1.4406013956,-1.6190672748\C,-2.5284422562,1.3075681102,-0.5536666 117\H,-2.2380010131,2.2199305645,-0.0316266727\H,-3.6011657005,1.16490 90126,-0.4065151371\C,-1.7511984958,0.1040268092,-0.02653504\C,-0.2596 02826,0.2984737035,-0.3038456305\H,0.0656759179,1.2209526782,0.1799901 604\H,-0.1434852831,0.4463925996,-1.3807772989\C,0.628673574,-0.861280 767,0.1336723339\H,0.2363548361,-1.7925910115,-0.2764938144\H,0.627935 0708,-0.965777026,1.2200196815\C,2.0567454152,-0.7200199625,-0.3361638 692\H,2.6661627806,-1.583726217,-0.0721941436\H,2.1266744282,-0.541990 8425,-1.4095659475\C,-2.038057378,-0.0995831913,1.4599015497\H,-1.6683 33492,0.7413627591,2.047684868\H,-1.5722638349,-1.0131168055,1.8255177 196\H,-3.1139303951,-0.1784741251,1.6298630019\O,-2.1263895389,-1.0660 864647,-0.7566986724\H,-3.0593228069,-1.2305815893,-0.6145663142\O,2.6 37846506,0.4300059729,0.3281509835\O,3.8484940745,0.6657693968,-0.0830 788715\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0464263\S2=0.754561 \S2-1=0.\S2A=0.750014\RMSD=2.616e-09\RMSF=6.724e-06\Dipole=-1.3248353, -0.3596021,0.1581626\Quadrupole=-2.7948918,1.4838677,1.3110241,-4.0757 925,-1.6680082,-0.9471328\PG=C01 [X(C6H13O3)]\\@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 5 days 1 hours 55 minutes 0.6 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 22:24:41 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "25-mhhp-r006-avtz.chk" ---- M006 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.3427015824,1.4406013956,-1.6190672748 C,0,-2.5284422562,1.3075681102,-0.5536666117 H,0,-2.2380010131,2.2199305645,-0.0316266727 H,0,-3.6011657005,1.1649090126,-0.4065151371 C,0,-1.7511984958,0.1040268092,-0.02653504 C,0,-0.259602826,0.2984737035,-0.3038456305 H,0,0.0656759179,1.2209526782,0.1799901604 H,0,-0.1434852831,0.4463925996,-1.3807772989 C,0,0.628673574,-0.861280767,0.1336723339 H,0,0.2363548361,-1.7925910115,-0.2764938144 H,0,0.6279350708,-0.965777026,1.2200196815 C,0,2.0567454152,-0.7200199625,-0.3361638692 H,0,2.6661627806,-1.583726217,-0.0721941436 H,0,2.1266744282,-0.5419908425,-1.4095659475 C,0,-2.038057378,-0.0995831913,1.4599015497 H,0,-1.668333492,0.7413627591,2.047684868 H,0,-1.5722638349,-1.0131168055,1.8255177196 H,0,-3.1139303951,-0.1784741251,1.6298630019 O,0,-2.1263895389,-1.0660864647,-0.7566986724 H,0,-3.0593228069,-1.2305815893,-0.6145663142 O,0,2.637846506,0.4300059729,0.3281509835 O,0,3.8484940745,0.6657693968,-0.0830788715 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0921 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5266 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5296 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5275 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4294 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0913 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0932 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.525 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0914 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.51 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0895 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4497 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0906 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0887 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0921 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9579 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3001 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.694 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3684 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3094 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 107.8411 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.0192 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.523 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.4917 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.2119 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.5944 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.1175 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 105.5112 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.7969 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.5271 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.4202 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.7927 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.9013 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 110.0021 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.8845 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.3893 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.9781 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 112.9839 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.9985 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 107.6418 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.6217 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.2996 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.4736 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 108.1032 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.3956 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.0761 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.2117 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.9789 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.9968 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.2484 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.7233 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.8069 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.9765 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.6883 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.8495 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 57.514 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -178.712 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -57.7711 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -63.0388 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 60.7353 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -178.3239 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 177.3375 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -58.8884 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 62.0524 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 58.456 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -56.7899 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -178.0278 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -64.1909 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -179.4369 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 59.3253 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 176.3236 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 61.0777 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -60.1602 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -64.8121 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 174.1635 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 54.5641 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 57.4258 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -63.5986 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.802 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 174.3683 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 53.3438 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -66.2555 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -62.1651 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -179.9637 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 59.0265 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 51.7318 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -66.0996 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 171.6173 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 174.4578 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 56.6265 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -65.6567 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -68.7019 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 173.4668 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 51.1836 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -176.3673 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) -52.4435 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 65.7294 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) -55.4836 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) 68.4401 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -173.3869 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 60.04 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -176.0363 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) -57.8633 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) -176.303 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 62.4959 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -54.817 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 1 0 -2.342702 1.440601 -1.619067 2 6 0 -2.528442 1.307568 -0.553667 3 1 0 -2.238001 2.219931 -0.031627 4 1 0 -3.601166 1.164909 -0.406515 5 6 0 -1.751198 0.104027 -0.026535 6 6 0 -0.259603 0.298474 -0.303846 7 1 0 0.065676 1.220953 0.179990 8 1 0 -0.143485 0.446393 -1.380777 9 6 0 0.628674 -0.861281 0.133672 10 1 0 0.236355 -1.792591 -0.276494 11 1 0 0.627935 -0.965777 1.220020 12 6 0 2.056745 -0.720020 -0.336164 13 1 0 2.666163 -1.583726 -0.072194 14 1 0 2.126674 -0.541991 -1.409566 15 6 0 -2.038057 -0.099583 1.459902 16 1 0 -1.668333 0.741363 2.047685 17 1 0 -1.572264 -1.013117 1.825518 18 1 0 -3.113930 -0.178474 1.629863 19 8 0 -2.126390 -1.066086 -0.756699 20 1 0 -3.059323 -1.230582 -0.614566 21 8 0 2.637847 0.430006 0.328151 22 8 0 3.848494 0.665769 -0.083079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089622 0.000000 3 H 1.771520 1.090544 0.000000 4 H 1.769187 1.092127 1.764038 0.000000 5 C 2.161589 1.526593 2.171187 2.166157 0.000000 6 C 2.715431 2.495659 2.771310 3.453591 1.529565 7 H 3.014156 2.697259 2.519854 3.713874 2.142711 8 H 2.425239 2.667162 3.058209 3.663469 2.129772 9 C 4.147268 3.891493 4.211770 4.721100 2.573184 10 H 4.348283 4.163162 4.720458 4.846677 2.758624 11 H 4.761907 4.275135 4.464184 5.007068 2.891134 12 C 5.066484 5.018204 5.213530 5.964048 3.908370 13 H 6.052115 5.964505 6.206470 6.851728 4.729025 14 H 4.893862 5.081687 5.345776 6.060344 4.167495 15 C 3.456158 2.504997 2.764919 2.743312 1.527494 16 H 3.793254 2.797750 2.614234 3.152512 2.171509 17 H 4.298776 3.458377 3.787451 3.720512 2.170283 18 H 3.711030 2.705350 3.046333 2.487752 2.163446 19 O 2.659691 2.416010 3.366912 2.697209 1.429361 20 H 2.942412 2.593790 3.594499 2.464803 1.959120 21 O 5.442318 5.313968 5.206454 6.324958 4.415403 22 O 6.425771 6.426405 6.281997 7.473365 5.628082 6 7 8 9 10 6 C 0.000000 7 H 1.091270 0.000000 8 H 1.093227 1.754904 0.000000 9 C 1.524955 2.157500 2.144714 0.000000 10 H 2.149250 3.052696 2.525226 1.090637 0.000000 11 H 2.169843 2.485877 3.058342 1.091362 1.753998 12 C 2.530582 2.828100 2.700509 1.509997 2.113715 13 H 3.486609 3.833060 3.705117 2.171560 2.447311 14 H 2.761036 3.143624 2.476157 2.174290 2.534001 15 C 2.536169 2.794223 3.457882 3.074170 3.324800 16 H 2.776755 2.593276 3.763844 3.392367 3.930721 17 H 2.824453 3.222061 3.801566 2.780202 2.880475 18 H 3.480502 3.764362 4.275273 4.088019 4.178993 19 O 2.356267 3.303496 2.570793 2.902599 2.518128 20 H 3.205150 4.050550 3.449845 3.781212 3.360303 21 O 2.968490 2.695109 3.264431 2.396251 3.327566 22 O 4.130388 3.832381 4.203338 3.570169 4.373614 11 12 13 14 15 11 H 0.000000 12 C 2.126876 0.000000 13 H 2.491194 1.089522 0.000000 14 H 3.056229 1.090310 1.778995 0.000000 15 C 2.813423 4.514222 5.165238 5.076865 0.000000 16 H 2.978625 4.657745 5.356098 5.291660 1.090585 17 H 2.282486 4.234204 4.678800 4.936585 1.088661 18 H 3.845696 5.558275 6.187181 6.069120 1.092068 19 O 3.391722 4.218439 4.868784 4.334682 2.419762 20 H 4.126948 5.149013 5.761950 5.291573 2.574016 21 O 2.604493 1.449673 2.053338 2.055659 4.839979 22 O 3.838230 2.279216 2.541310 2.486547 6.133355 16 17 18 19 20 16 H 0.000000 17 H 1.771097 0.000000 18 H 1.763640 1.763986 0.000000 19 O 3.367678 2.641534 2.731075 0.000000 20 H 3.593188 2.865771 2.479390 0.957927 0.000000 21 O 4.647249 4.695715 5.928544 5.110101 6.008661 22 O 5.914495 5.987154 7.219576 6.257182 7.183075 21 22 21 O 0.000000 22 O 1.300139 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 -2.323602 1.546009 -1.522289 2 6 0 -2.514658 1.344946 -0.468558 3 1 0 -2.223388 2.220462 0.112751 4 1 0 -3.588535 1.197137 -0.335590 5 6 0 -1.744061 0.106836 -0.017171 6 6 0 -0.250543 0.313161 -0.274861 7 1 0 0.075773 1.201114 0.269131 8 1 0 -0.129004 0.530090 -1.339434 9 6 0 0.631647 -0.875872 0.090418 10 1 0 0.237926 -1.777156 -0.380921 11 1 0 0.625595 -1.050520 1.167698 12 6 0 2.062331 -0.709907 -0.363111 13 1 0 2.667498 -1.591213 -0.153034 14 1 0 2.137772 -0.462984 -1.422410 15 6 0 -2.038398 -0.191546 1.451696 16 1 0 -1.668398 0.608144 2.094325 17 1 0 -1.577490 -1.128611 1.759357 18 1 0 -3.115305 -0.277187 1.611545 19 8 0 -2.120038 -1.012083 -0.823232 20 1 0 -3.054181 -1.181889 -0.696085 21 8 0 2.644444 0.392448 0.376827 22 8 0 3.857773 0.649748 -0.013034 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4408586 0.6633218 0.6436427 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 482.6265089785 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 482.6122872476 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.44D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r006-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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. SCF Done: E(UwB97XD) = -462.046426350 A.U. after 1 cycles NFock= 1 Conv=0.66D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.10953107D+03 **** Warning!!: The largest beta MO coefficient is 0.12405456D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 7.06D+01 1.33D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 8.29D+00 2.66D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 9.03D-01 1.47D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 2.34D-02 1.45D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 2.80D-04 1.38D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 2.67D-06 1.66D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 2.71D-08 1.41D-05. 33 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 2.70D-10 1.17D-06. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 2.70D-12 8.18D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 9.69D-14 1.98D-08. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 6.17D-15 5.00D-09. 1 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 1.64D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.33D-15 Solved reduced A of dimension 506 with 69 vectors. Isotropic polarizability for W= 0.000000 90.32 Bohr**3. 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: Alpha Orbitals: 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 2-A. Alpha occ. eigenvalues -- -19.37057 -19.31773 -19.25626 -10.35247 -10.34768 Alpha occ. eigenvalues -- -10.29470 -10.28788 -10.28146 -10.27998 -1.30486 Alpha occ. eigenvalues -- -1.13446 -0.98833 -0.91176 -0.86075 -0.79964 Alpha occ. eigenvalues -- -0.78562 -0.71331 -0.67208 -0.61954 -0.61267 Alpha occ. eigenvalues -- -0.59053 -0.57650 -0.55511 -0.53494 -0.52709 Alpha occ. eigenvalues -- -0.50803 -0.50029 -0.48719 -0.46668 -0.45349 Alpha occ. eigenvalues -- -0.44295 -0.44126 -0.42493 -0.40483 -0.36706 Alpha occ. eigenvalues -- -0.36379 -0.36138 Alpha virt. eigenvalues -- 0.02543 0.03402 0.03707 0.04106 0.05121 Alpha virt. eigenvalues -- 0.05287 0.05638 0.05938 0.06262 0.07320 Alpha virt. eigenvalues -- 0.07884 0.08168 0.09359 0.09948 0.10674 Alpha virt. eigenvalues -- 0.11002 0.11354 0.11854 0.12261 0.12730 Alpha virt. eigenvalues -- 0.12810 0.13135 0.13818 0.13939 0.14014 Alpha virt. eigenvalues -- 0.14370 0.14964 0.15798 0.16013 0.16394 Alpha virt. eigenvalues -- 0.17262 0.17373 0.18257 0.18683 0.19573 Alpha virt. eigenvalues -- 0.19661 0.20158 0.20666 0.21000 0.21954 Alpha virt. eigenvalues -- 0.22699 0.22971 0.23107 0.23302 0.23461 Alpha virt. eigenvalues -- 0.24208 0.24720 0.24873 0.25289 0.25805 Alpha virt. eigenvalues -- 0.26391 0.26522 0.27407 0.28252 0.28912 Alpha virt. eigenvalues -- 0.29208 0.29618 0.29872 0.30589 0.30981 Alpha virt. eigenvalues -- 0.31248 0.31930 0.32566 0.32813 0.33387 Alpha virt. eigenvalues -- 0.33931 0.34127 0.34402 0.35329 0.35569 Alpha virt. eigenvalues -- 0.36340 0.36740 0.37239 0.37483 0.38113 Alpha virt. eigenvalues -- 0.38509 0.38736 0.38997 0.39296 0.40009 Alpha virt. eigenvalues -- 0.40296 0.40635 0.41025 0.41445 0.41868 Alpha virt. eigenvalues -- 0.42228 0.42426 0.42546 0.42948 0.44396 Alpha virt. eigenvalues -- 0.44505 0.44730 0.45411 0.45885 0.46348 Alpha virt. eigenvalues -- 0.46715 0.47289 0.47533 0.47832 0.48084 Alpha virt. eigenvalues -- 0.48522 0.49170 0.49749 0.50444 0.50482 Alpha virt. eigenvalues -- 0.51702 0.52228 0.52537 0.52863 0.53385 Alpha virt. eigenvalues -- 0.54006 0.54519 0.55480 0.55707 0.56177 Alpha virt. eigenvalues -- 0.56520 0.57742 0.57919 0.58224 0.58444 Alpha virt. eigenvalues -- 0.59423 0.60010 0.60477 0.61241 0.61472 Alpha virt. eigenvalues -- 0.62483 0.62652 0.63450 0.63912 0.64524 Alpha virt. eigenvalues -- 0.64890 0.66708 0.66798 0.67190 0.68175 Alpha virt. eigenvalues -- 0.69090 0.69935 0.70328 0.71363 0.71619 Alpha virt. eigenvalues -- 0.72224 0.72798 0.73683 0.74578 0.74794 Alpha virt. eigenvalues -- 0.75435 0.76131 0.76387 0.77085 0.77524 Alpha virt. eigenvalues -- 0.78377 0.78611 0.79704 0.79766 0.80543 Alpha virt. eigenvalues -- 0.81118 0.81178 0.81841 0.82690 0.83427 Alpha virt. eigenvalues -- 0.83747 0.84481 0.85367 0.86044 0.86767 Alpha virt. eigenvalues -- 0.87158 0.87221 0.87861 0.88776 0.89329 Alpha virt. eigenvalues -- 0.89478 0.89741 0.90698 0.90961 0.91104 Alpha virt. eigenvalues -- 0.91831 0.93133 0.93217 0.93642 0.95249 Alpha virt. eigenvalues -- 0.95512 0.95899 0.96397 0.96968 0.98007 Alpha virt. eigenvalues -- 0.98282 0.98919 0.99072 1.00207 1.00610 Alpha virt. eigenvalues -- 1.01597 1.02087 1.02441 1.02936 1.03992 Alpha virt. eigenvalues -- 1.04356 1.04750 1.05779 1.05996 1.06952 Alpha virt. eigenvalues -- 1.07346 1.07989 1.08659 1.09635 1.10014 Alpha virt. eigenvalues -- 1.10922 1.11540 1.11703 1.12010 1.12635 Alpha virt. eigenvalues -- 1.13527 1.13975 1.14364 1.15171 1.15919 Alpha virt. eigenvalues -- 1.16513 1.17217 1.17886 1.18872 1.19125 Alpha virt. eigenvalues -- 1.20351 1.21142 1.21605 1.22085 1.22434 Alpha virt. eigenvalues -- 1.23292 1.24685 1.25158 1.25508 1.25854 Alpha virt. eigenvalues -- 1.26829 1.28550 1.28988 1.31313 1.31433 Alpha virt. eigenvalues -- 1.31579 1.32614 1.33174 1.33846 1.34646 Alpha virt. eigenvalues -- 1.35486 1.36484 1.37307 1.37705 1.38045 Alpha virt. eigenvalues -- 1.39086 1.39736 1.41322 1.41477 1.42553 Alpha virt. eigenvalues -- 1.42921 1.43802 1.44724 1.45106 1.45690 Alpha virt. eigenvalues -- 1.45956 1.47669 1.47771 1.49542 1.49967 Alpha virt. eigenvalues -- 1.50566 1.50732 1.51347 1.52968 1.53496 Alpha virt. eigenvalues -- 1.53557 1.54428 1.55409 1.55451 1.55922 Alpha virt. eigenvalues -- 1.56796 1.57902 1.58374 1.59217 1.59567 Alpha virt. eigenvalues -- 1.60384 1.60818 1.61263 1.61804 1.61957 Alpha virt. eigenvalues -- 1.62855 1.63309 1.63858 1.65239 1.65344 Alpha virt. eigenvalues -- 1.66333 1.66560 1.66906 1.67606 1.68987 Alpha virt. eigenvalues -- 1.69731 1.70412 1.70990 1.71205 1.72763 Alpha virt. eigenvalues -- 1.73270 1.74107 1.75098 1.76154 1.76715 Alpha virt. eigenvalues -- 1.76878 1.77583 1.77726 1.78345 1.79621 Alpha virt. eigenvalues -- 1.80022 1.81655 1.81964 1.82662 1.83557 Alpha virt. eigenvalues -- 1.84530 1.85776 1.86711 1.87357 1.88065 Alpha virt. eigenvalues -- 1.89295 1.90082 1.90402 1.91078 1.92590 Alpha virt. eigenvalues -- 1.93181 1.93432 1.94518 1.95861 1.96175 Alpha virt. eigenvalues -- 1.97810 1.99097 1.99462 2.00567 2.01056 Alpha virt. eigenvalues -- 2.02627 2.02936 2.04078 2.04321 2.05555 Alpha virt. eigenvalues -- 2.06319 2.06946 2.08923 2.09363 2.10235 Alpha virt. eigenvalues -- 2.10828 2.11601 2.12016 2.13082 2.13705 Alpha virt. eigenvalues -- 2.14389 2.15153 2.16190 2.16859 2.18482 Alpha virt. eigenvalues -- 2.19239 2.20205 2.21112 2.22228 2.22595 Alpha virt. eigenvalues -- 2.24019 2.24128 2.25275 2.27049 2.29558 Alpha virt. eigenvalues -- 2.30011 2.30140 2.31199 2.33586 2.34194 Alpha virt. eigenvalues -- 2.34572 2.35895 2.36312 2.37942 2.39757 Alpha virt. eigenvalues -- 2.41088 2.41413 2.41454 2.43605 2.44882 Alpha virt. eigenvalues -- 2.47433 2.49384 2.50260 2.50998 2.52314 Alpha virt. eigenvalues -- 2.54378 2.55369 2.57180 2.57951 2.59020 Alpha virt. eigenvalues -- 2.61714 2.63181 2.64055 2.66690 2.67379 Alpha virt. eigenvalues -- 2.70941 2.71460 2.72993 2.74593 2.77457 Alpha virt. eigenvalues -- 2.79867 2.81784 2.83829 2.84359 2.86636 Alpha virt. eigenvalues -- 2.89434 2.91416 2.94951 2.96324 2.98101 Alpha virt. eigenvalues -- 3.00335 3.00870 3.02322 3.04568 3.06964 Alpha virt. eigenvalues -- 3.08238 3.11652 3.14751 3.18897 3.20899 Alpha virt. eigenvalues -- 3.21374 3.23380 3.25647 3.27009 3.27747 Alpha virt. eigenvalues -- 3.30187 3.32033 3.33319 3.34511 3.35075 Alpha virt. eigenvalues -- 3.35601 3.38371 3.39202 3.40620 3.41359 Alpha virt. eigenvalues -- 3.41775 3.43652 3.45089 3.46876 3.47841 Alpha virt. eigenvalues -- 3.49392 3.50292 3.51488 3.52650 3.53444 Alpha virt. eigenvalues -- 3.53777 3.54992 3.56519 3.57073 3.58150 Alpha virt. eigenvalues -- 3.59864 3.60745 3.61617 3.63194 3.63831 Alpha virt. eigenvalues -- 3.64840 3.65700 3.67281 3.67647 3.69048 Alpha virt. eigenvalues -- 3.69466 3.71012 3.71387 3.73739 3.74207 Alpha virt. eigenvalues -- 3.74640 3.76145 3.77290 3.77844 3.80451 Alpha virt. eigenvalues -- 3.81105 3.81455 3.81541 3.82369 3.84382 Alpha virt. eigenvalues -- 3.85239 3.86546 3.88010 3.90032 3.91556 Alpha virt. eigenvalues -- 3.92063 3.93503 3.94002 3.94902 3.95964 Alpha virt. eigenvalues -- 3.96656 3.99157 4.00138 4.01986 4.02491 Alpha virt. eigenvalues -- 4.04199 4.04628 4.04840 4.06697 4.07839 Alpha virt. eigenvalues -- 4.09003 4.10314 4.10694 4.11638 4.12924 Alpha virt. eigenvalues -- 4.13807 4.14366 4.16254 4.17280 4.18572 Alpha virt. eigenvalues -- 4.21163 4.21840 4.24741 4.25691 4.26752 Alpha virt. eigenvalues -- 4.28081 4.28952 4.30504 4.31487 4.32980 Alpha virt. eigenvalues -- 4.35024 4.36184 4.37206 4.37942 4.41636 Alpha virt. eigenvalues -- 4.43164 4.44497 4.45215 4.46127 4.46473 Alpha virt. eigenvalues -- 4.47610 4.49369 4.50857 4.53303 4.54950 Alpha virt. eigenvalues -- 4.55902 4.57101 4.58332 4.58942 4.60790 Alpha virt. eigenvalues -- 4.61227 4.63093 4.63691 4.65254 4.65311 Alpha virt. eigenvalues -- 4.66584 4.67108 4.68496 4.71187 4.73160 Alpha virt. eigenvalues -- 4.73456 4.75818 4.77109 4.77963 4.79842 Alpha virt. eigenvalues -- 4.81760 4.82676 4.85512 4.86354 4.87662 Alpha virt. eigenvalues -- 4.88243 4.89857 4.90631 4.91426 4.93761 Alpha virt. eigenvalues -- 4.97578 4.98678 5.00249 5.02014 5.03565 Alpha virt. eigenvalues -- 5.06390 5.07079 5.08767 5.09519 5.10796 Alpha virt. eigenvalues -- 5.12077 5.12982 5.14152 5.15241 5.16367 Alpha virt. eigenvalues -- 5.17859 5.18848 5.21798 5.22933 5.24805 Alpha virt. eigenvalues -- 5.25131 5.25926 5.27254 5.28601 5.30420 Alpha virt. eigenvalues -- 5.30486 5.33020 5.34461 5.37149 5.38081 Alpha virt. eigenvalues -- 5.38915 5.41538 5.41949 5.44426 5.45232 Alpha virt. eigenvalues -- 5.47140 5.50318 5.51880 5.53791 5.54618 Alpha virt. eigenvalues -- 5.56929 5.59439 5.63030 5.64116 5.66158 Alpha virt. eigenvalues -- 5.67977 5.68735 5.69715 5.72476 5.78567 Alpha virt. eigenvalues -- 5.80148 5.83495 5.85188 5.89048 5.90543 Alpha virt. eigenvalues -- 5.91482 5.93058 5.96349 5.98451 5.98773 Alpha virt. eigenvalues -- 5.99228 6.02043 6.02989 6.06665 6.08222 Alpha virt. eigenvalues -- 6.13139 6.14797 6.17452 6.19282 6.20595 Alpha virt. eigenvalues -- 6.23990 6.36578 6.39929 6.43408 6.45726 Alpha virt. eigenvalues -- 6.48797 6.50522 6.55331 6.59243 6.60874 Alpha virt. eigenvalues -- 6.62002 6.64692 6.65615 6.66591 6.67131 Alpha virt. eigenvalues -- 6.70046 6.73385 6.74708 6.76736 6.77328 Alpha virt. eigenvalues -- 6.78905 6.87155 6.93730 6.95873 7.05518 Alpha virt. eigenvalues -- 7.09530 7.16959 7.17582 7.17868 7.25137 Alpha virt. eigenvalues -- 7.25539 7.28828 7.34720 7.37333 7.43619 Alpha virt. eigenvalues -- 7.54999 7.65868 7.76713 7.94800 7.96883 Alpha virt. eigenvalues -- 8.27931 8.33291 13.13678 14.58272 16.72286 Alpha virt. eigenvalues -- 17.39540 17.65071 17.83046 17.98519 18.44780 Alpha virt. eigenvalues -- 19.41005 Beta occ. eigenvalues -- -19.36166 -19.30097 -19.25626 -10.35247 -10.34804 Beta occ. eigenvalues -- -10.29471 -10.28787 -10.28146 -10.27998 -1.27649 Beta occ. eigenvalues -- -1.13446 -0.96199 -0.90765 -0.85268 -0.79962 Beta occ. eigenvalues -- -0.77949 -0.71000 -0.67114 -0.60392 -0.59196 Beta occ. eigenvalues -- -0.58373 -0.56610 -0.54469 -0.53169 -0.51896 Beta occ. eigenvalues -- -0.50696 -0.48855 -0.47339 -0.45963 -0.44886 Beta occ. eigenvalues -- -0.44151 -0.43647 -0.42177 -0.40374 -0.36618 Beta occ. eigenvalues -- -0.34511 Beta virt. eigenvalues -- -0.02832 0.02545 0.03448 0.03748 0.04111 Beta virt. eigenvalues -- 0.05220 0.05324 0.05644 0.05946 0.06289 Beta virt. eigenvalues -- 0.07413 0.07910 0.08154 0.09371 0.09981 Beta virt. eigenvalues -- 0.10700 0.11099 0.11378 0.11871 0.12320 Beta virt. eigenvalues -- 0.12749 0.12853 0.13158 0.13840 0.14028 Beta virt. eigenvalues -- 0.14157 0.14406 0.15086 0.15875 0.16093 Beta virt. eigenvalues -- 0.16447 0.17391 0.17451 0.18315 0.18691 Beta virt. eigenvalues -- 0.19626 0.19755 0.20207 0.20818 0.21269 Beta virt. eigenvalues -- 0.22098 0.22813 0.23026 0.23245 0.23397 Beta virt. eigenvalues -- 0.24019 0.24211 0.24791 0.25124 0.25513 Beta virt. eigenvalues -- 0.25936 0.26428 0.26649 0.27622 0.28306 Beta virt. eigenvalues -- 0.28975 0.29366 0.29630 0.29968 0.30765 Beta virt. eigenvalues -- 0.30987 0.31246 0.31974 0.32638 0.32862 Beta virt. eigenvalues -- 0.33407 0.33959 0.34131 0.34458 0.35342 Beta virt. eigenvalues -- 0.35674 0.36456 0.36757 0.37308 0.37505 Beta virt. eigenvalues -- 0.38131 0.38525 0.38752 0.39007 0.39323 Beta virt. eigenvalues -- 0.40036 0.40337 0.40659 0.41041 0.41474 Beta virt. eigenvalues -- 0.41906 0.42264 0.42476 0.42556 0.43012 Beta virt. eigenvalues -- 0.44410 0.44564 0.44751 0.45476 0.45908 Beta virt. eigenvalues -- 0.46397 0.46779 0.47334 0.47584 0.47844 Beta virt. eigenvalues -- 0.48109 0.48537 0.49198 0.49786 0.50480 Beta virt. eigenvalues -- 0.50488 0.51749 0.52300 0.52590 0.52874 Beta virt. eigenvalues -- 0.53437 0.54054 0.54534 0.55504 0.55787 Beta virt. eigenvalues -- 0.56201 0.56531 0.57782 0.57979 0.58248 Beta virt. eigenvalues -- 0.58480 0.59480 0.60068 0.60495 0.61285 Beta virt. eigenvalues -- 0.61514 0.62513 0.62659 0.63470 0.63969 Beta virt. eigenvalues -- 0.64659 0.64909 0.66726 0.66901 0.67213 Beta virt. eigenvalues -- 0.68215 0.69167 0.69989 0.70348 0.71400 Beta virt. eigenvalues -- 0.71778 0.72264 0.72826 0.73843 0.74632 Beta virt. eigenvalues -- 0.74853 0.75620 0.76378 0.76704 0.77180 Beta virt. eigenvalues -- 0.77575 0.78395 0.78626 0.79788 0.79847 Beta virt. eigenvalues -- 0.80658 0.81133 0.81467 0.81880 0.82697 Beta virt. eigenvalues -- 0.83532 0.83835 0.84507 0.85432 0.86118 Beta virt. eigenvalues -- 0.86844 0.87189 0.87282 0.87927 0.88850 Beta virt. eigenvalues -- 0.89352 0.89570 0.89830 0.90869 0.91003 Beta virt. eigenvalues -- 0.91160 0.91904 0.93218 0.93259 0.93773 Beta virt. eigenvalues -- 0.95293 0.95578 0.95909 0.96426 0.97013 Beta virt. eigenvalues -- 0.98123 0.98351 0.98995 0.99118 1.00273 Beta virt. eigenvalues -- 1.00744 1.01736 1.02125 1.02508 1.03109 Beta virt. eigenvalues -- 1.04031 1.04404 1.04806 1.05852 1.05999 Beta virt. eigenvalues -- 1.06978 1.07433 1.08039 1.08751 1.09683 Beta virt. eigenvalues -- 1.10097 1.11144 1.11619 1.11757 1.12145 Beta virt. eigenvalues -- 1.12666 1.13549 1.14058 1.14381 1.15296 Beta virt. eigenvalues -- 1.15940 1.16546 1.17257 1.17910 1.18934 Beta virt. eigenvalues -- 1.19153 1.20392 1.21187 1.21654 1.22165 Beta virt. eigenvalues -- 1.22653 1.23298 1.24739 1.25212 1.25513 Beta virt. eigenvalues -- 1.25890 1.26886 1.28561 1.29046 1.31468 Beta virt. eigenvalues -- 1.31506 1.31633 1.32623 1.33217 1.33880 Beta virt. eigenvalues -- 1.34679 1.35567 1.36700 1.37410 1.37892 Beta virt. eigenvalues -- 1.38101 1.39111 1.39751 1.41475 1.41520 Beta virt. eigenvalues -- 1.42638 1.42954 1.44065 1.44825 1.45236 Beta virt. eigenvalues -- 1.45730 1.45992 1.47741 1.47822 1.49571 Beta virt. eigenvalues -- 1.50010 1.50612 1.50753 1.51432 1.53048 Beta virt. eigenvalues -- 1.53517 1.53591 1.54469 1.55436 1.55523 Beta virt. eigenvalues -- 1.55996 1.56847 1.57943 1.58448 1.59255 Beta virt. eigenvalues -- 1.59613 1.60506 1.60842 1.61302 1.61855 Beta virt. eigenvalues -- 1.61986 1.62898 1.63356 1.63944 1.65280 Beta virt. eigenvalues -- 1.65383 1.66378 1.66652 1.66987 1.67669 Beta virt. eigenvalues -- 1.69005 1.69750 1.70440 1.71089 1.71242 Beta virt. eigenvalues -- 1.72844 1.73322 1.74149 1.75131 1.76192 Beta virt. eigenvalues -- 1.76773 1.76936 1.77636 1.77793 1.78402 Beta virt. eigenvalues -- 1.79656 1.80123 1.81705 1.82128 1.82706 Beta virt. eigenvalues -- 1.83634 1.84565 1.85824 1.86781 1.87460 Beta virt. eigenvalues -- 1.88085 1.89306 1.90134 1.90489 1.91204 Beta virt. eigenvalues -- 1.92624 1.93215 1.93476 1.94755 1.95929 Beta virt. eigenvalues -- 1.96380 1.97889 1.99402 1.99587 2.00658 Beta virt. eigenvalues -- 2.01106 2.02964 2.03090 2.04230 2.04474 Beta virt. eigenvalues -- 2.05720 2.06647 2.07620 2.09073 2.09536 Beta virt. eigenvalues -- 2.10641 2.11147 2.11994 2.12400 2.13331 Beta virt. eigenvalues -- 2.13952 2.14745 2.15793 2.16779 2.17141 Beta virt. eigenvalues -- 2.18602 2.19792 2.20482 2.21223 2.22658 Beta virt. eigenvalues -- 2.22894 2.24149 2.24457 2.25663 2.27586 Beta virt. eigenvalues -- 2.29694 2.30204 2.30341 2.31471 2.33869 Beta virt. eigenvalues -- 2.34426 2.34783 2.35999 2.36713 2.38112 Beta virt. eigenvalues -- 2.40090 2.41234 2.41520 2.41641 2.43719 Beta virt. eigenvalues -- 2.45068 2.47672 2.49663 2.50305 2.51110 Beta virt. eigenvalues -- 2.52382 2.54640 2.55531 2.57315 2.58053 Beta virt. eigenvalues -- 2.59203 2.61881 2.63448 2.64289 2.66905 Beta virt. eigenvalues -- 2.67773 2.71370 2.71760 2.73356 2.74684 Beta virt. eigenvalues -- 2.77543 2.80124 2.82311 2.83908 2.84907 Beta virt. eigenvalues -- 2.86729 2.89495 2.91550 2.95075 2.96517 Beta virt. eigenvalues -- 2.98136 3.00622 3.01248 3.02543 3.04731 Beta virt. eigenvalues -- 3.07077 3.08397 3.11702 3.14912 3.19118 Beta virt. eigenvalues -- 3.21036 3.22072 3.24186 3.25895 3.27310 Beta virt. eigenvalues -- 3.28032 3.30300 3.32089 3.33367 3.34553 Beta virt. eigenvalues -- 3.35174 3.35781 3.38548 3.39469 3.40810 Beta virt. eigenvalues -- 3.41539 3.41854 3.43670 3.45156 3.46917 Beta virt. eigenvalues -- 3.48013 3.49474 3.50364 3.51538 3.52693 Beta virt. eigenvalues -- 3.53493 3.53801 3.55030 3.56565 3.57110 Beta virt. eigenvalues -- 3.58193 3.59927 3.60772 3.61628 3.63214 Beta virt. eigenvalues -- 3.63844 3.64850 3.65763 3.67302 3.67735 Beta virt. eigenvalues -- 3.69079 3.69474 3.71035 3.71461 3.73841 Beta virt. eigenvalues -- 3.74245 3.74674 3.76175 3.77296 3.77941 Beta virt. eigenvalues -- 3.80486 3.81139 3.81531 3.81588 3.82471 Beta virt. eigenvalues -- 3.84436 3.85257 3.86590 3.88088 3.90065 Beta virt. eigenvalues -- 3.91569 3.92085 3.93570 3.94051 3.94939 Beta virt. eigenvalues -- 3.95993 3.96736 3.99213 4.00185 4.02054 Beta virt. eigenvalues -- 4.02779 4.04235 4.04653 4.04920 4.06888 Beta virt. eigenvalues -- 4.07928 4.09028 4.10342 4.10811 4.11755 Beta virt. eigenvalues -- 4.13057 4.13869 4.14493 4.16488 4.17428 Beta virt. eigenvalues -- 4.19066 4.21307 4.22054 4.24896 4.25915 Beta virt. eigenvalues -- 4.26871 4.28170 4.29141 4.30661 4.32000 Beta virt. eigenvalues -- 4.33797 4.35261 4.36706 4.37368 4.38322 Beta virt. eigenvalues -- 4.41957 4.43336 4.44651 4.45357 4.46267 Beta virt. eigenvalues -- 4.46666 4.47989 4.49897 4.51131 4.53428 Beta virt. eigenvalues -- 4.55243 4.56542 4.57454 4.58451 4.58997 Beta virt. eigenvalues -- 4.60848 4.61616 4.63651 4.63831 4.65392 Beta virt. eigenvalues -- 4.65489 4.66689 4.67384 4.68538 4.71477 Beta virt. eigenvalues -- 4.73225 4.73522 4.75889 4.77211 4.78070 Beta virt. eigenvalues -- 4.79892 4.81822 4.82788 4.85623 4.86373 Beta virt. eigenvalues -- 4.87673 4.88366 4.89931 4.90753 4.91661 Beta virt. eigenvalues -- 4.93845 4.97691 4.98734 5.00332 5.02094 Beta virt. eigenvalues -- 5.03642 5.06449 5.07126 5.08864 5.09562 Beta virt. eigenvalues -- 5.10817 5.12160 5.13016 5.14207 5.15266 Beta virt. eigenvalues -- 5.16398 5.17941 5.18878 5.21821 5.23011 Beta virt. eigenvalues -- 5.24845 5.25173 5.25990 5.27278 5.28622 Beta virt. eigenvalues -- 5.30510 5.30559 5.33067 5.34571 5.37202 Beta virt. eigenvalues -- 5.38105 5.38936 5.41570 5.42019 5.44486 Beta virt. eigenvalues -- 5.45280 5.47167 5.50355 5.51923 5.53819 Beta virt. eigenvalues -- 5.54630 5.56956 5.59463 5.63101 5.64126 Beta virt. eigenvalues -- 5.66209 5.68374 5.68814 5.70040 5.72752 Beta virt. eigenvalues -- 5.78792 5.80570 5.83629 5.85218 5.89075 Beta virt. eigenvalues -- 5.90628 5.91631 5.93512 5.96576 5.98631 Beta virt. eigenvalues -- 5.99365 6.00043 6.02217 6.04169 6.07042 Beta virt. eigenvalues -- 6.08260 6.13587 6.15359 6.21218 6.21555 Beta virt. eigenvalues -- 6.24107 6.24592 6.37525 6.41696 6.44656 Beta virt. eigenvalues -- 6.47506 6.48830 6.51634 6.55348 6.60460 Beta virt. eigenvalues -- 6.61573 6.62917 6.64990 6.66586 6.67150 Beta virt. eigenvalues -- 6.68697 6.70108 6.74726 6.76823 6.78822 Beta virt. eigenvalues -- 6.79467 6.82173 6.88885 6.97787 6.99077 Beta virt. eigenvalues -- 7.05539 7.09579 7.17851 7.18973 7.21020 Beta virt. eigenvalues -- 7.26085 7.26737 7.30622 7.36061 7.37353 Beta virt. eigenvalues -- 7.46781 7.55006 7.65872 7.77747 7.95794 Beta virt. eigenvalues -- 7.97100 8.28882 8.33378 13.16639 14.59712 Beta virt. eigenvalues -- 16.72286 17.39544 17.65072 17.83040 17.98517 Beta virt. eigenvalues -- 18.44773 19.41004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.435300 0.471774 0.012118 -0.025358 -0.043375 -0.033964 2 C 0.471774 6.852711 0.440961 0.428659 -0.388450 0.001316 3 H 0.012118 0.440961 0.356395 0.007711 -0.011501 -0.030917 4 H -0.025358 0.428659 0.007711 0.386326 -0.064269 0.017018 5 C -0.043375 -0.388450 -0.011501 -0.064269 6.416560 -0.918008 6 C -0.033964 0.001316 -0.030917 0.017018 -0.918008 6.778923 7 H -0.017225 -0.015188 -0.006821 0.000720 -0.159664 0.435752 8 H -0.041108 -0.127695 -0.013507 -0.003210 -0.111334 0.431638 9 C 0.007346 -0.007402 0.007942 -0.000955 0.130467 -0.086417 10 H 0.002254 0.013138 0.000588 0.000355 0.000008 0.025443 11 H 0.002369 0.002909 0.002549 -0.000883 0.012979 -0.159287 12 C 0.002394 -0.028714 0.000336 -0.001497 -0.037604 -0.028510 13 H -0.000139 -0.001197 -0.000339 0.000024 0.005596 0.059950 14 H 0.000981 0.001610 0.000422 -0.000183 -0.005484 -0.037578 15 C -0.016044 -0.052805 -0.018217 -0.015878 -0.205195 -0.044391 16 H -0.005353 -0.039882 -0.011972 0.002311 -0.001491 0.012677 17 H -0.000800 -0.003674 0.001808 -0.004724 -0.013200 -0.097346 18 H -0.000012 -0.021148 -0.002259 -0.004653 -0.097120 0.032804 19 O 0.016441 0.068896 -0.000089 -0.000739 -0.669977 0.163095 20 H 0.008519 -0.021149 -0.003730 -0.003510 0.063332 -0.044361 21 O 0.000470 0.001272 0.000187 -0.000050 -0.008544 -0.026074 22 O 0.000101 -0.000598 0.000023 -0.000056 0.000524 -0.010113 7 8 9 10 11 12 1 H -0.017225 -0.041108 0.007346 0.002254 0.002369 0.002394 2 C -0.015188 -0.127695 -0.007402 0.013138 0.002909 -0.028714 3 H -0.006821 -0.013507 0.007942 0.000588 0.002549 0.000336 4 H 0.000720 -0.003210 -0.000955 0.000355 -0.000883 -0.001497 5 C -0.159664 -0.111334 0.130467 0.000008 0.012979 -0.037604 6 C 0.435752 0.431638 -0.086417 0.025443 -0.159287 -0.028510 7 H 0.560949 0.056973 -0.056281 0.005440 -0.054805 -0.052477 8 H 0.056973 0.592409 -0.106836 -0.016575 -0.036772 0.011726 9 C -0.056281 -0.106836 6.022074 0.451157 0.450557 -0.303144 10 H 0.005440 -0.016575 0.451157 0.441288 -0.055225 -0.124684 11 H -0.054805 -0.036772 0.450557 -0.055225 0.689312 -0.023330 12 C -0.052477 0.011726 -0.303144 -0.124684 -0.023330 6.395678 13 H 0.013386 0.022199 -0.117123 0.024035 -0.127504 0.333590 14 H -0.029225 -0.041498 0.018225 -0.030342 0.077322 0.369387 15 C -0.008486 0.055825 -0.037793 -0.004850 -0.032056 -0.001064 16 H 0.011827 0.011088 -0.013376 -0.002399 -0.008034 0.002346 17 H -0.011779 0.004857 0.013914 -0.005197 -0.002492 -0.001933 18 H -0.000104 0.001701 0.001214 0.000747 0.001985 0.001513 19 O 0.034604 -0.002242 0.004064 -0.012461 -0.001909 -0.002860 20 H -0.001051 -0.000982 0.006828 -0.001660 0.000147 0.001828 21 O -0.043390 -0.021660 0.060434 0.011085 0.016642 -0.018786 22 O 0.005287 -0.000406 -0.016727 -0.003846 -0.006384 -0.118315 13 14 15 16 17 18 1 H -0.000139 0.000981 -0.016044 -0.005353 -0.000800 -0.000012 2 C -0.001197 0.001610 -0.052805 -0.039882 -0.003674 -0.021148 3 H -0.000339 0.000422 -0.018217 -0.011972 0.001808 -0.002259 4 H 0.000024 -0.000183 -0.015878 0.002311 -0.004724 -0.004653 5 C 0.005596 -0.005484 -0.205195 -0.001491 -0.013200 -0.097120 6 C 0.059950 -0.037578 -0.044391 0.012677 -0.097346 0.032804 7 H 0.013386 -0.029225 -0.008486 0.011827 -0.011779 -0.000104 8 H 0.022199 -0.041498 0.055825 0.011088 0.004857 0.001701 9 C -0.117123 0.018225 -0.037793 -0.013376 0.013914 0.001214 10 H 0.024035 -0.030342 -0.004850 -0.002399 -0.005197 0.000747 11 H -0.127504 0.077322 -0.032056 -0.008034 -0.002492 0.001985 12 C 0.333590 0.369387 -0.001064 0.002346 -0.001933 0.001513 13 H 0.683932 -0.217940 0.003287 0.000545 0.000741 0.000056 14 H -0.217940 0.613077 -0.001146 -0.000353 -0.000130 -0.000047 15 C 0.003287 -0.001146 6.463228 0.383574 0.400062 0.454322 16 H 0.000545 -0.000353 0.383574 0.379864 -0.010226 -0.007327 17 H 0.000741 -0.000130 0.400062 -0.010226 0.448277 -0.031483 18 H 0.000056 -0.000047 0.454322 -0.007327 -0.031483 0.413945 19 O 0.001904 -0.004169 0.050684 -0.001382 0.027223 0.000817 20 H 0.000138 0.000216 0.013344 0.000219 0.013271 -0.004923 21 O -0.007722 0.023623 -0.002024 -0.000631 -0.000516 -0.000044 22 O 0.038503 0.043995 0.000105 0.000248 -0.000023 0.000005 19 20 21 22 1 H 0.016441 0.008519 0.000470 0.000101 2 C 0.068896 -0.021149 0.001272 -0.000598 3 H -0.000089 -0.003730 0.000187 0.000023 4 H -0.000739 -0.003510 -0.000050 -0.000056 5 C -0.669977 0.063332 -0.008544 0.000524 6 C 0.163095 -0.044361 -0.026074 -0.010113 7 H 0.034604 -0.001051 -0.043390 0.005287 8 H -0.002242 -0.000982 -0.021660 -0.000406 9 C 0.004064 0.006828 0.060434 -0.016727 10 H -0.012461 -0.001660 0.011085 -0.003846 11 H -0.001909 0.000147 0.016642 -0.006384 12 C -0.002860 0.001828 -0.018786 -0.118315 13 H 0.001904 0.000138 -0.007722 0.038503 14 H -0.004169 0.000216 0.023623 0.043995 15 C 0.050684 0.013344 -0.002024 0.000105 16 H -0.001382 0.000219 -0.000631 0.000248 17 H 0.027223 0.013271 -0.000516 -0.000023 18 H 0.000817 -0.004923 -0.000044 0.000005 19 O 8.952214 0.168912 -0.001609 -0.000143 20 H 0.168912 0.706702 0.000063 0.000006 21 O -0.001609 0.000063 8.430317 -0.293321 22 O -0.000143 0.000006 -0.293321 8.757660 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000686 -0.000483 -0.000539 -0.000701 0.002343 0.000288 2 C -0.000483 0.001157 0.000124 -0.000158 -0.003237 0.003008 3 H -0.000539 0.000124 0.000121 0.000266 0.000006 -0.000408 4 H -0.000701 -0.000158 0.000266 0.000666 -0.001153 0.000246 5 C 0.002343 -0.003237 0.000006 -0.001153 0.006702 -0.008544 6 C 0.000288 0.003008 -0.000408 0.000246 -0.008544 -0.005131 7 H -0.000633 -0.001745 0.000498 0.000103 0.005542 -0.009422 8 H 0.000845 0.000674 0.000106 0.000070 -0.002196 0.000788 9 C -0.002039 0.001359 -0.000086 0.001134 -0.000198 0.010775 10 H -0.000275 -0.000908 0.000041 0.000015 -0.002775 -0.001366 11 H -0.000187 0.000407 -0.000055 0.000159 -0.000718 0.011438 12 C -0.000393 -0.000732 0.000079 0.000062 0.002347 -0.004454 13 H 0.000015 0.000133 0.000036 0.000005 -0.000264 -0.008812 14 H 0.000005 -0.000078 -0.000027 -0.000002 0.001095 0.004815 15 C 0.000912 -0.000128 -0.000008 -0.000662 0.000169 -0.000209 16 H -0.000066 0.000169 0.000223 0.000179 0.001389 -0.000620 17 H 0.000074 0.000235 0.000116 0.000026 0.000405 -0.000231 18 H 0.000134 -0.000528 -0.000325 -0.000439 -0.001585 0.000827 19 O -0.000387 0.000274 0.000026 0.000366 0.000614 -0.000491 20 H 0.000320 -0.000013 -0.000045 -0.000214 0.000297 0.000218 21 O 0.000093 0.000807 -0.000134 0.000032 -0.000623 0.008582 22 O -0.000058 -0.000259 0.000002 -0.000007 0.000674 -0.002016 7 8 9 10 11 12 1 H -0.000633 0.000845 -0.002039 -0.000275 -0.000187 -0.000393 2 C -0.001745 0.000674 0.001359 -0.000908 0.000407 -0.000732 3 H 0.000498 0.000106 -0.000086 0.000041 -0.000055 0.000079 4 H 0.000103 0.000070 0.001134 0.000015 0.000159 0.000062 5 C 0.005542 -0.002196 -0.000198 -0.002775 -0.000718 0.002347 6 C -0.009422 0.000788 0.010775 -0.001366 0.011438 -0.004454 7 H 0.010809 -0.003285 -0.002250 0.002812 -0.000516 0.003843 8 H -0.003285 -0.005933 0.005598 0.002156 0.001555 -0.000022 9 C -0.002250 0.005598 0.021342 -0.007908 -0.011725 -0.012135 10 H 0.002812 0.002156 -0.007908 0.018895 -0.000973 -0.006022 11 H -0.000516 0.001555 -0.011725 -0.000973 0.004142 -0.007516 12 C 0.003843 -0.000022 -0.012135 -0.006022 -0.007516 -0.014109 13 H -0.000788 -0.003074 -0.001452 -0.009878 0.004061 0.026453 14 H 0.000569 0.002972 -0.007548 0.004369 -0.000896 -0.004748 15 C -0.002343 -0.000890 0.002692 -0.000483 0.001005 0.000051 16 H 0.000001 -0.000326 0.000564 0.000430 0.000129 -0.000104 17 H 0.000168 -0.000258 0.000171 0.000379 0.000593 0.000070 18 H -0.000038 0.000267 -0.001472 -0.000383 -0.000483 -0.000036 19 O -0.000403 -0.000186 0.001431 -0.000421 0.000334 -0.000259 20 H -0.000079 -0.000054 -0.001003 -0.000102 -0.000036 -0.000058 21 O -0.002726 0.000266 0.013298 0.001477 -0.001610 0.000545 22 O 0.001014 0.001365 -0.002779 -0.000334 -0.000260 -0.002905 13 14 15 16 17 18 1 H 0.000015 0.000005 0.000912 -0.000066 0.000074 0.000134 2 C 0.000133 -0.000078 -0.000128 0.000169 0.000235 -0.000528 3 H 0.000036 -0.000027 -0.000008 0.000223 0.000116 -0.000325 4 H 0.000005 -0.000002 -0.000662 0.000179 0.000026 -0.000439 5 C -0.000264 0.001095 0.000169 0.001389 0.000405 -0.001585 6 C -0.008812 0.004815 -0.000209 -0.000620 -0.000231 0.000827 7 H -0.000788 0.000569 -0.002343 0.000001 0.000168 -0.000038 8 H -0.003074 0.002972 -0.000890 -0.000326 -0.000258 0.000267 9 C -0.001452 -0.007548 0.002692 0.000564 0.000171 -0.001472 10 H -0.009878 0.004369 -0.000483 0.000430 0.000379 -0.000383 11 H 0.004061 -0.000896 0.001005 0.000129 0.000593 -0.000483 12 C 0.026453 -0.004748 0.000051 -0.000104 0.000070 -0.000036 13 H 0.020812 -0.004056 -0.000561 -0.000109 -0.000180 0.000007 14 H -0.004056 0.015689 0.000510 0.000030 0.000116 0.000016 15 C -0.000561 0.000510 0.000986 -0.001354 -0.002318 0.002235 16 H -0.000109 0.000030 -0.001354 -0.000264 0.000016 -0.000163 17 H -0.000180 0.000116 -0.002318 0.000016 0.000644 0.000082 18 H 0.000007 0.000016 0.002235 -0.000163 0.000082 0.001444 19 O -0.000178 0.000159 -0.000297 -0.000079 -0.000052 0.000018 20 H -0.000028 0.000034 0.000314 -0.000119 -0.000047 0.000392 21 O -0.021135 -0.009915 -0.000017 0.000068 -0.000028 -0.000013 22 O 0.010016 0.004697 0.000124 0.000023 0.000026 0.000002 19 20 21 22 1 H -0.000387 0.000320 0.000093 -0.000058 2 C 0.000274 -0.000013 0.000807 -0.000259 3 H 0.000026 -0.000045 -0.000134 0.000002 4 H 0.000366 -0.000214 0.000032 -0.000007 5 C 0.000614 0.000297 -0.000623 0.000674 6 C -0.000491 0.000218 0.008582 -0.002016 7 H -0.000403 -0.000079 -0.002726 0.001014 8 H -0.000186 -0.000054 0.000266 0.001365 9 C 0.001431 -0.001003 0.013298 -0.002779 10 H -0.000421 -0.000102 0.001477 -0.000334 11 H 0.000334 -0.000036 -0.001610 -0.000260 12 C -0.000259 -0.000058 0.000545 -0.002905 13 H -0.000178 -0.000028 -0.021135 0.010016 14 H 0.000159 0.000034 -0.009915 0.004697 15 C -0.000297 0.000314 -0.000017 0.000124 16 H -0.000079 -0.000119 0.000068 0.000023 17 H -0.000052 -0.000047 -0.000028 0.000026 18 H 0.000018 0.000392 -0.000013 0.000002 19 O -0.000269 -0.000356 0.000132 -0.000002 20 H -0.000356 0.000592 -0.000003 0.000005 21 O 0.000132 -0.000003 0.455464 -0.157397 22 O -0.000002 0.000005 -0.157397 0.855890 Mulliken charges and spin densities: 1 2 1 H 0.223308 -0.000049 2 C -1.575346 0.000078 3 H 0.268312 0.000017 4 H 0.282840 -0.000008 5 C 2.105749 0.000291 6 C -0.441652 -0.000721 7 H 0.331559 0.001128 8 H 0.335410 0.000438 9 C -0.428168 0.007767 10 H 0.281702 -0.001255 11 H 0.251908 -0.001152 12 C -0.375880 -0.020043 13 H 0.284077 0.011021 14 H 0.219236 0.007807 15 C -1.384483 -0.000274 16 H 0.297725 0.000016 17 H 0.273371 0.000006 18 H 0.260013 -0.000041 19 O -0.791276 -0.000027 20 H 0.097840 0.000017 21 O -0.119720 0.287161 22 O -0.396526 0.707822 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.800886 0.000038 5 C 2.105749 0.000291 6 C 0.225317 0.000845 9 C 0.105442 0.005360 12 C 0.127433 -0.001214 15 C -0.553374 -0.000293 19 O -0.693435 -0.000010 21 O -0.119720 0.287161 22 O -0.396526 0.707822 APT charges: 1 1 H -0.005041 2 C -0.017653 3 H -0.000787 4 H -0.028907 5 C 0.518467 6 C 0.036298 7 H -0.004726 8 H -0.027853 9 C 0.031899 10 H 0.015433 11 H -0.012487 12 C 0.431499 13 H -0.034607 14 H -0.018832 15 C -0.028145 16 H 0.000838 17 H -0.001471 18 H -0.023557 19 O -0.635887 20 H 0.233194 21 O -0.330065 22 O -0.097607 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.052389 5 C 0.518467 6 C 0.003718 9 C 0.034845 12 C 0.378060 15 C -0.052336 19 O -0.402693 21 O -0.330065 22 O -0.097607 Electronic spatial extent (au): = 1819.2687 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3724 Y= -0.9253 Z= 0.3274 Tot= 3.5123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.0337 YY= -56.0566 ZZ= -56.6795 XY= -5.2972 XZ= -2.6219 YZ= -1.2612 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7771 YY= 2.2000 ZZ= 1.5771 XY= -5.2972 XZ= -2.6219 YZ= -1.2612 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -65.3411 YYY= -2.0761 ZZZ= -1.7859 XYY= 5.3493 XXY= -23.5177 XXZ= -3.1745 XZZ= 8.7563 YZZ= 1.4714 YYZ= 0.6787 XYZ= -0.5953 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1834.2587 YYYY= -299.2616 ZZZZ= -248.1840 XXXY= -0.6946 XXXZ= 18.5329 YYYX= 16.2895 YYYZ= 6.1907 ZZZX= 6.9312 ZZZY= 0.7038 XXYY= -336.9473 XXZZ= -336.6769 YYZZ= -90.7678 XXYZ= -1.4192 YYXZ= 1.6540 ZZXY= 3.3522 N-N= 4.826122872476D+02 E-N=-2.045380630353D+03 KE= 4.593173127709D+02 Exact polarizability: 107.603 1.900 83.312 -1.942 -0.620 80.042 Approx polarizability: 100.186 4.270 90.878 -1.938 1.060 89.074 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00288 0.00103 0.00096 2 C(13) -0.00002 -0.01805 -0.00644 -0.00602 3 H(1) 0.00000 0.00075 0.00027 0.00025 4 H(1) 0.00000 -0.00695 -0.00248 -0.00232 5 C(13) 0.00011 0.12705 0.04533 0.04238 6 C(13) -0.00013 -0.14414 -0.05143 -0.04808 7 H(1) 0.00020 0.87656 0.31278 0.29239 8 H(1) 0.00001 0.04510 0.01609 0.01505 9 C(13) -0.00089 -0.99906 -0.35649 -0.33325 10 H(1) -0.00042 -1.88052 -0.67102 -0.62727 11 H(1) -0.00011 -0.49476 -0.17654 -0.16503 12 C(13) -0.01068 -12.01149 -4.28600 -4.00660 13 H(1) 0.00552 24.67749 8.80554 8.23152 14 H(1) 0.00470 20.98847 7.48921 7.00100 15 C(13) 0.00000 -0.00495 -0.00177 -0.00165 16 H(1) 0.00000 -0.00095 -0.00034 -0.00032 17 H(1) 0.00000 0.00440 0.00157 0.00147 18 H(1) 0.00000 -0.00516 -0.00184 -0.00172 19 O(17) 0.00001 -0.00740 -0.00264 -0.00247 20 H(1) 0.00001 0.02616 0.00934 0.00873 21 O(17) 0.03944 -23.91083 -8.53198 -7.97579 22 O(17) 0.03969 -24.05925 -8.58494 -8.02530 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001136 -0.000621 -0.000515 2 Atom 0.001332 -0.000661 -0.000671 3 Atom 0.001289 -0.000544 -0.000745 4 Atom 0.000841 -0.000418 -0.000423 5 Atom 0.002364 -0.001194 -0.001170 6 Atom 0.005947 -0.003256 -0.002691 7 Atom 0.007797 -0.003512 -0.004285 8 Atom 0.004036 -0.002824 -0.001213 9 Atom 0.004619 -0.000916 -0.003703 10 Atom 0.002019 0.000164 -0.002183 11 Atom 0.004441 -0.001022 -0.003419 12 Atom 0.001590 0.004876 -0.006466 13 Atom -0.005736 0.014169 -0.008433 14 Atom -0.000584 -0.003159 0.003744 15 Atom 0.001506 -0.000799 -0.000707 16 Atom 0.001504 -0.000952 -0.000552 17 Atom 0.001330 -0.000651 -0.000679 18 Atom 0.000891 -0.000472 -0.000419 19 Atom 0.001255 -0.000561 -0.000694 20 Atom 0.000851 -0.000390 -0.000462 21 Atom -0.531479 0.238961 0.292518 22 Atom -0.955772 0.416544 0.539228 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000328 0.000535 -0.000104 2 Atom -0.000284 0.000209 -0.000025 3 Atom -0.000636 0.000004 -0.000008 4 Atom -0.000124 0.000086 -0.000010 5 Atom 0.000295 0.000050 -0.000010 6 Atom 0.001263 0.001610 0.000686 7 Atom -0.002639 -0.000406 0.000084 8 Atom 0.000063 0.002986 0.000033 9 Atom 0.005921 0.001032 0.000150 10 Atom 0.003355 0.000892 0.000486 11 Atom 0.005242 -0.002912 -0.001923 12 Atom 0.012788 0.004885 0.010216 13 Atom 0.007910 0.000665 0.005128 14 Atom 0.007363 0.009395 0.009997 15 Atom 0.000322 -0.000579 -0.000089 16 Atom -0.000058 -0.000977 0.000011 17 Atom 0.000763 -0.000727 -0.000267 18 Atom 0.000173 -0.000317 -0.000044 19 Atom 0.000767 0.000381 0.000192 20 Atom 0.000367 0.000175 0.000050 21 Atom -0.549702 0.612050 -1.054981 22 Atom -1.049380 1.080424 -1.961081 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.365 -0.130 -0.122 0.0007 0.8535 0.5212 1 H(1) Bbb -0.0007 -0.357 -0.127 -0.119 -0.3283 -0.4921 0.8063 Bcc 0.0014 0.723 0.258 0.241 0.9446 -0.1717 0.2798 Baa -0.0007 -0.094 -0.034 -0.031 0.1652 0.9158 -0.3660 2 C(13) Bbb -0.0007 -0.093 -0.033 -0.031 -0.0425 0.3774 0.9251 Bcc 0.0014 0.187 0.067 0.062 0.9853 -0.1373 0.1013 Baa -0.0008 -0.401 -0.143 -0.134 0.1967 0.6353 0.7468 3 H(1) Bbb -0.0007 -0.393 -0.140 -0.131 0.2247 0.7122 -0.6650 Bcc 0.0015 0.794 0.283 0.265 0.9544 -0.2987 0.0027 Baa -0.0004 -0.230 -0.082 -0.077 0.0456 0.8409 0.5392 4 H(1) Bbb -0.0004 -0.228 -0.081 -0.076 -0.1091 -0.5324 0.8394 Bcc 0.0009 0.459 0.164 0.153 0.9930 -0.0972 0.0675 Baa -0.0012 -0.164 -0.059 -0.055 -0.0828 0.9604 0.2662 5 C(13) Bbb -0.0012 -0.157 -0.056 -0.052 0.0088 -0.2664 0.9638 Bcc 0.0024 0.321 0.114 0.107 0.9965 0.0821 0.0137 Baa -0.0037 -0.499 -0.178 -0.166 -0.0224 0.8473 -0.5306 6 C(13) Bbb -0.0027 -0.364 -0.130 -0.121 -0.2287 0.5123 0.8278 Bcc 0.0064 0.863 0.308 0.288 0.9732 0.1399 0.1823 Baa -0.0043 -2.294 -0.818 -0.765 0.0382 0.0214 0.9990 7 H(1) Bbb -0.0041 -2.186 -0.780 -0.729 0.2156 0.9761 -0.0291 Bcc 0.0084 4.480 1.598 1.494 0.9757 -0.2165 -0.0327 Baa -0.0028 -1.507 -0.538 -0.503 -0.0020 0.9999 -0.0166 8 H(1) Bbb -0.0026 -1.368 -0.488 -0.456 -0.4123 0.0143 0.9109 Bcc 0.0054 2.875 1.026 0.959 0.9110 0.0087 0.4122 Baa -0.0049 -0.651 -0.232 -0.217 -0.5214 0.7702 0.3672 9 C(13) Bbb -0.0036 -0.484 -0.173 -0.162 0.1357 -0.3500 0.9269 Bcc 0.0085 1.135 0.405 0.379 0.8424 0.5331 0.0780 Baa -0.0025 -1.341 -0.479 -0.447 -0.5388 0.5608 0.6286 10 H(1) Bbb -0.0022 -1.176 -0.420 -0.392 0.2944 -0.5739 0.7642 Bcc 0.0047 2.517 0.898 0.840 0.7893 0.5968 0.1441 Baa -0.0045 -2.394 -0.854 -0.799 0.0019 0.4831 0.8756 11 H(1) Bbb -0.0041 -2.211 -0.789 -0.737 -0.5726 0.7183 -0.3951 Bcc 0.0086 4.605 1.643 1.536 0.8198 0.5006 -0.2780 Baa -0.0132 -1.771 -0.632 -0.591 0.2965 -0.6203 0.7262 12 C(13) Bbb -0.0074 -0.989 -0.353 -0.330 0.7570 -0.3110 -0.5747 Bcc 0.0206 2.760 0.985 0.921 0.5823 0.7201 0.3773 Baa -0.0101 -5.383 -1.921 -1.795 0.4669 -0.3260 0.8220 13 H(1) Bbb -0.0078 -4.170 -1.488 -1.391 0.8258 -0.1718 -0.5371 Bcc 0.0179 9.552 3.409 3.186 0.3164 0.9296 0.1890 Baa -0.0104 -5.538 -1.976 -1.847 -0.1718 0.8544 -0.4905 14 H(1) Bbb -0.0080 -4.265 -1.522 -1.423 0.8287 -0.1439 -0.5408 Bcc 0.0184 9.803 3.498 3.270 0.5326 0.4994 0.6833 Baa -0.0009 -0.115 -0.041 -0.038 0.1209 0.5723 0.8111 15 C(13) Bbb -0.0008 -0.112 -0.040 -0.037 -0.2433 0.8092 -0.5347 Bcc 0.0017 0.227 0.081 0.076 0.9624 0.1327 -0.2371 Baa -0.0010 -0.513 -0.183 -0.171 0.2101 0.8520 0.4795 16 H(1) Bbb -0.0009 -0.499 -0.178 -0.166 0.3060 -0.5232 0.7954 Bcc 0.0019 1.011 0.361 0.337 0.9285 -0.0204 -0.3706 Baa -0.0009 -0.498 -0.178 -0.166 0.0090 0.6754 0.7374 17 H(1) Bbb -0.0009 -0.478 -0.171 -0.159 -0.4277 0.6691 -0.6077 Bcc 0.0018 0.976 0.348 0.326 0.9039 0.3099 -0.2949 Baa -0.0005 -0.265 -0.095 -0.088 0.0381 0.7976 0.6020 18 H(1) Bbb -0.0005 -0.261 -0.093 -0.087 0.2507 -0.5908 0.7669 Bcc 0.0010 0.526 0.188 0.175 0.9673 0.1217 -0.2224 Baa -0.0009 0.063 0.022 0.021 -0.2307 0.8623 -0.4508 19 O(17) Bbb -0.0007 0.054 0.019 0.018 -0.3096 0.3742 0.8741 Bcc 0.0016 -0.117 -0.042 -0.039 0.9224 0.3412 0.1807 Baa -0.0005 -0.262 -0.093 -0.087 -0.1999 0.9082 -0.3677 20 H(1) Bbb -0.0005 -0.258 -0.092 -0.086 -0.2107 0.3267 0.9214 Bcc 0.0010 0.520 0.186 0.173 0.9569 0.2617 0.1260 Baa -0.8581 62.090 22.155 20.711 0.8501 -0.0753 -0.5212 21 O(17) Bbb -0.7752 56.091 20.015 18.710 0.3890 0.7570 0.5250 Bcc 1.6332 -118.180 -42.170 -39.421 0.3550 -0.6491 0.6728 Baa -1.5276 110.536 39.442 36.871 0.9344 0.2715 -0.2308 22 O(17) Bbb -1.4841 107.389 38.319 35.821 -0.0320 0.7091 0.7044 Bcc 3.0117 -217.925 -77.761 -72.692 0.3549 -0.6507 0.6712 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.9196 -5.4755 -3.3817 -0.0011 -0.0009 -0.0004 Low frequencies --- 35.0556 57.7106 88.8086 Diagonal vibrational polarizability: 26.3550209 35.2141965 84.2443196 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 35.0427 57.7088 88.7943 Red. masses -- 3.9251 7.6036 3.3057 Frc consts -- 0.0028 0.0149 0.0154 IR Inten -- 2.9892 1.7860 3.5200 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.14 0.07 0.19 0.07 0.00 0.06 0.14 0.10 2 6 0.03 0.03 0.03 0.18 0.09 0.00 0.08 0.06 0.09 3 1 -0.04 -0.02 0.15 0.28 0.06 -0.01 0.14 0.00 0.15 4 1 0.02 0.01 -0.10 0.17 0.20 0.01 0.07 0.11 0.11 5 6 0.00 0.00 0.00 0.07 0.01 -0.01 0.02 -0.02 -0.03 6 6 0.02 0.02 0.15 0.08 -0.12 -0.03 0.01 -0.11 -0.14 7 1 -0.04 0.03 0.17 0.16 -0.15 -0.02 0.06 -0.02 -0.30 8 1 0.11 0.02 0.16 0.09 -0.12 -0.03 -0.04 -0.29 -0.18 9 6 0.00 0.03 0.23 0.00 -0.18 -0.05 0.01 -0.05 0.04 10 1 -0.05 0.00 0.34 0.02 -0.14 -0.15 0.06 -0.12 0.14 11 1 0.03 0.14 0.25 -0.09 -0.27 -0.07 -0.03 0.09 0.07 12 6 -0.02 -0.07 0.15 0.04 -0.14 0.07 0.03 -0.06 0.09 13 1 -0.03 -0.04 0.27 0.03 -0.15 0.06 0.09 0.04 0.35 14 1 -0.07 -0.25 0.10 0.13 -0.06 0.10 0.08 -0.30 0.04 15 6 -0.14 -0.13 -0.06 0.06 0.05 0.00 0.12 -0.06 -0.01 16 1 -0.20 -0.19 0.05 0.15 0.01 -0.01 0.31 -0.16 0.00 17 1 -0.16 -0.16 -0.10 -0.03 0.00 -0.01 -0.01 -0.15 -0.12 18 1 -0.15 -0.15 -0.16 0.05 0.16 0.01 0.12 0.11 0.09 19 8 0.07 0.07 -0.13 -0.05 0.05 0.00 -0.12 0.04 -0.04 20 1 0.07 0.03 -0.22 -0.07 0.14 0.00 -0.11 0.06 0.08 21 8 0.04 0.05 -0.07 -0.05 -0.19 0.20 -0.12 0.17 -0.13 22 8 0.00 0.00 -0.22 -0.29 0.37 -0.18 -0.01 -0.01 0.10 4 5 6 A A A Frequencies -- 125.2951 188.8432 234.3228 Red. masses -- 3.3448 3.5088 1.0806 Frc consts -- 0.0309 0.0737 0.0350 IR Inten -- 1.3973 0.8654 0.1600 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 -0.07 -0.06 -0.20 0.01 0.04 -0.35 -0.24 -0.09 2 6 0.12 0.01 -0.05 -0.14 -0.06 0.04 -0.01 0.01 0.02 3 1 0.16 0.04 -0.10 -0.27 -0.02 0.06 0.31 0.09 -0.27 4 1 0.11 0.09 -0.07 -0.11 -0.25 0.06 0.01 0.18 0.43 5 6 0.04 0.00 0.05 0.07 0.06 -0.02 -0.01 0.00 0.00 6 6 0.06 -0.02 0.18 0.05 0.15 -0.03 0.00 0.00 -0.01 7 1 0.07 -0.16 0.39 0.06 0.11 0.03 0.00 0.00 0.00 8 1 0.13 0.22 0.23 0.06 0.20 -0.02 -0.01 0.02 -0.01 9 6 0.01 -0.13 -0.07 -0.09 0.05 -0.05 0.00 0.00 -0.02 10 1 -0.01 -0.02 -0.26 -0.18 0.12 -0.09 0.01 0.01 -0.04 11 1 0.01 -0.36 -0.11 -0.18 0.02 -0.05 -0.04 -0.02 -0.02 12 6 -0.01 -0.03 -0.08 -0.05 -0.13 0.08 0.02 -0.02 0.04 13 1 0.10 0.06 -0.01 -0.12 -0.12 0.31 0.00 -0.02 0.12 14 1 -0.04 -0.10 -0.10 0.10 -0.31 0.05 0.08 -0.08 0.03 15 6 -0.10 0.05 0.03 0.19 0.01 0.00 0.00 -0.02 -0.01 16 1 -0.26 0.12 0.03 0.20 0.02 -0.02 -0.33 0.14 -0.03 17 1 -0.04 0.11 0.14 0.25 0.03 -0.05 0.28 0.15 0.09 18 1 -0.11 -0.06 -0.10 0.20 -0.04 0.09 0.01 -0.37 -0.09 19 8 0.10 -0.01 0.04 0.20 0.02 -0.02 -0.02 0.01 -0.01 20 1 0.06 0.09 -0.13 0.22 -0.10 -0.03 -0.02 0.03 -0.01 21 8 -0.16 0.10 -0.16 -0.12 -0.03 -0.02 0.02 0.01 0.00 22 8 -0.06 0.00 0.08 -0.11 -0.04 0.01 0.01 0.00 -0.01 7 8 9 A A A Frequencies -- 255.6774 262.0588 272.7148 Red. masses -- 1.5649 1.2309 1.0837 Frc consts -- 0.0603 0.0498 0.0475 IR Inten -- 25.0352 57.5017 13.6986 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.03 -0.02 -0.13 -0.17 -0.08 -0.20 -0.23 -0.11 2 6 0.06 0.03 -0.01 0.02 -0.02 -0.02 0.00 0.00 -0.03 3 1 0.15 0.03 -0.06 0.16 0.03 -0.18 0.23 0.08 -0.26 4 1 0.06 0.09 0.05 0.03 0.08 0.17 0.02 0.13 0.23 5 6 0.03 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 6 6 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 0.04 7 1 0.02 0.05 -0.10 -0.01 0.02 -0.01 -0.03 -0.01 0.12 8 1 0.01 -0.12 -0.03 0.01 -0.04 0.00 0.03 0.11 0.06 9 6 0.01 0.03 0.10 0.00 0.02 0.07 -0.01 0.00 -0.02 10 1 -0.07 -0.05 0.31 -0.03 -0.02 0.19 -0.01 0.04 -0.10 11 1 0.16 0.22 0.13 0.09 0.13 0.09 -0.06 -0.08 -0.03 12 6 -0.07 0.03 -0.10 -0.05 0.03 -0.05 0.00 0.01 0.02 13 1 -0.02 0.02 -0.27 -0.02 0.02 -0.16 -0.01 0.01 0.04 14 1 -0.21 0.16 -0.08 -0.14 0.11 -0.04 0.01 0.00 0.02 15 6 0.03 -0.02 -0.02 0.06 -0.01 0.01 -0.01 -0.03 -0.01 16 1 -0.10 0.04 -0.02 0.20 -0.08 0.01 0.35 -0.23 0.05 17 1 0.15 0.05 0.01 -0.02 -0.08 -0.06 -0.31 -0.23 -0.15 18 1 0.03 -0.15 -0.04 0.06 0.09 0.08 -0.02 0.36 0.09 19 8 0.04 0.02 -0.03 0.02 -0.02 0.00 0.00 0.00 -0.01 20 1 0.20 -0.44 0.49 -0.15 0.48 -0.61 0.08 -0.24 0.28 21 8 -0.06 -0.04 -0.01 -0.03 -0.02 0.00 0.01 0.02 0.01 22 8 -0.06 0.00 0.04 -0.03 -0.01 0.01 0.01 -0.01 -0.02 10 11 12 A A A Frequencies -- 341.0921 351.4653 368.7378 Red. masses -- 2.7465 2.8715 2.7914 Frc consts -- 0.1883 0.2090 0.2236 IR Inten -- 1.6809 7.5463 1.4758 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 -0.02 0.05 0.12 0.13 0.10 0.22 -0.09 -0.11 2 6 -0.12 -0.02 0.09 0.13 0.06 0.09 0.05 0.02 -0.12 3 1 -0.08 0.01 0.03 0.32 -0.03 0.14 -0.03 0.07 -0.17 4 1 -0.09 -0.09 0.32 0.11 0.25 0.13 0.02 0.05 -0.29 5 6 0.00 0.02 0.01 0.03 -0.01 0.03 -0.01 0.04 0.04 6 6 0.03 -0.02 -0.04 -0.03 0.04 -0.16 0.00 0.12 0.00 7 1 0.08 0.03 -0.16 0.04 0.13 -0.35 -0.05 0.12 0.04 8 1 -0.05 -0.14 -0.07 -0.21 -0.16 -0.22 -0.03 0.18 0.01 9 6 0.08 -0.01 0.03 -0.06 0.08 -0.08 0.01 0.13 -0.02 10 1 0.00 -0.07 0.22 -0.03 0.07 -0.08 -0.11 0.11 0.10 11 1 0.19 0.17 0.06 -0.15 0.12 -0.08 0.07 0.23 0.00 12 6 0.09 -0.13 -0.09 -0.04 0.03 0.03 0.05 -0.12 -0.04 13 1 0.06 -0.14 -0.02 -0.09 0.01 0.09 -0.08 -0.16 0.14 14 1 0.09 -0.20 -0.10 0.06 0.01 0.03 0.16 -0.26 -0.07 15 6 -0.15 0.08 0.00 -0.14 -0.04 -0.01 0.00 -0.16 0.00 16 1 -0.03 0.02 0.01 -0.18 -0.12 0.11 -0.07 -0.29 0.20 17 1 -0.39 -0.01 0.07 -0.29 -0.11 0.00 0.05 -0.21 -0.22 18 1 -0.19 0.35 -0.10 -0.18 0.05 -0.19 0.00 -0.29 -0.06 19 8 0.06 0.03 -0.02 0.15 -0.11 0.11 -0.09 0.00 0.13 20 1 0.06 -0.01 -0.07 0.10 -0.01 -0.16 -0.12 0.16 0.12 21 8 0.02 -0.09 -0.09 -0.02 0.02 0.03 0.00 -0.08 -0.07 22 8 0.03 0.11 0.09 -0.03 -0.04 -0.03 0.01 0.08 0.07 13 14 15 A A A Frequencies -- 430.4522 476.5059 511.1015 Red. masses -- 2.2883 2.8928 3.6235 Frc consts -- 0.2498 0.3870 0.5577 IR Inten -- 0.2910 9.1907 17.2676 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.23 0.12 0.31 -0.30 -0.04 -0.01 0.23 -0.04 2 6 0.07 0.02 0.08 0.10 -0.08 -0.04 -0.08 0.20 -0.06 3 1 0.28 -0.16 0.26 0.12 -0.02 -0.15 0.04 0.13 -0.02 4 1 0.06 0.21 0.13 0.06 0.06 -0.21 -0.11 0.37 -0.09 5 6 -0.04 -0.11 -0.09 -0.06 -0.08 0.12 -0.15 0.08 -0.02 6 6 -0.04 0.07 0.06 -0.11 0.00 -0.02 -0.13 -0.09 0.03 7 1 -0.25 -0.01 0.32 -0.09 0.07 -0.16 -0.02 -0.09 -0.04 8 1 0.11 0.34 0.14 -0.31 -0.12 -0.06 -0.11 -0.19 0.01 9 6 -0.02 0.09 0.01 -0.05 0.07 -0.05 -0.12 -0.13 0.04 10 1 -0.08 0.09 0.06 -0.05 0.06 -0.04 -0.03 -0.11 -0.07 11 1 0.02 0.11 0.01 -0.06 0.07 -0.05 -0.14 -0.23 0.02 12 6 0.00 -0.04 -0.01 -0.01 -0.03 0.00 -0.07 -0.05 0.00 13 1 -0.09 -0.08 0.07 -0.11 -0.07 0.12 -0.06 -0.05 -0.06 14 1 0.05 -0.12 -0.03 0.09 -0.12 -0.02 -0.17 -0.06 -0.01 15 6 0.04 0.08 -0.05 -0.01 0.01 0.21 0.06 -0.03 0.00 16 1 0.12 0.21 -0.26 0.06 0.14 0.02 0.15 -0.09 0.01 17 1 0.06 0.14 0.10 0.04 0.08 0.37 0.25 -0.02 -0.25 18 1 0.06 0.15 0.08 0.01 0.06 0.35 0.12 -0.19 0.25 19 8 -0.06 -0.15 -0.05 0.04 0.09 -0.17 0.14 -0.06 0.04 20 1 -0.06 -0.12 -0.06 0.08 -0.15 -0.15 0.14 -0.21 -0.19 21 8 0.01 -0.04 -0.04 0.02 -0.02 -0.02 0.10 -0.01 -0.06 22 8 0.01 0.04 0.03 0.03 0.04 0.02 0.12 0.11 0.05 16 17 18 A A A Frequencies -- 586.9897 754.0847 782.9235 Red. masses -- 3.0796 1.4284 2.9676 Frc consts -- 0.6252 0.4786 1.0718 IR Inten -- 2.6733 1.5752 3.5975 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.14 -0.04 0.01 -0.04 0.01 -0.08 0.17 -0.05 2 6 -0.08 0.14 -0.05 0.02 -0.02 0.01 -0.07 0.12 -0.05 3 1 0.01 0.10 -0.03 -0.02 -0.01 0.00 -0.05 0.10 -0.03 4 1 -0.11 0.28 -0.10 0.03 -0.07 0.00 -0.08 0.15 -0.06 5 6 -0.13 0.01 0.01 0.01 0.01 0.00 0.04 0.00 -0.03 6 6 -0.05 -0.03 0.03 -0.05 -0.07 -0.05 0.18 0.08 -0.12 7 1 -0.09 -0.03 0.05 -0.02 -0.31 0.34 0.20 -0.09 0.15 8 1 -0.10 0.04 0.04 0.02 0.37 0.06 0.34 0.32 -0.05 9 6 0.20 0.04 -0.05 -0.07 -0.05 -0.08 -0.03 -0.06 0.00 10 1 0.21 -0.08 0.18 -0.05 -0.32 0.43 -0.10 -0.09 0.13 11 1 0.39 0.19 -0.01 0.12 0.48 0.01 -0.14 0.18 0.04 12 6 0.18 0.02 -0.02 -0.03 -0.01 -0.03 -0.03 -0.04 0.01 13 1 0.18 0.05 0.15 -0.07 0.01 0.13 0.12 0.03 -0.18 14 1 0.40 -0.02 -0.01 0.17 -0.04 -0.02 -0.21 0.11 0.03 15 6 -0.01 -0.01 0.06 0.01 0.01 -0.01 -0.03 -0.05 0.23 16 1 0.12 -0.02 0.01 -0.02 -0.01 0.03 -0.12 -0.05 0.28 17 1 0.12 0.00 -0.06 -0.02 -0.01 -0.02 -0.12 -0.06 0.34 18 1 0.03 -0.06 0.29 0.00 0.01 -0.07 -0.05 -0.02 0.12 19 8 0.05 -0.04 -0.02 0.03 0.05 0.03 -0.05 -0.12 -0.09 20 1 0.05 -0.17 -0.16 0.04 0.01 0.02 -0.06 -0.05 -0.01 21 8 -0.09 0.00 0.05 0.02 0.04 0.04 0.01 0.03 0.02 22 8 -0.12 -0.11 -0.05 0.02 0.00 -0.01 0.02 0.01 0.00 19 20 21 A A A Frequencies -- 892.1731 892.8753 934.8984 Red. masses -- 2.4449 1.8628 1.4872 Frc consts -- 1.1466 0.8750 0.7658 IR Inten -- 0.6842 4.8693 0.2713 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.09 -0.04 0.18 -0.09 0.05 -0.17 0.32 -0.02 2 6 0.00 0.05 -0.03 0.00 -0.09 0.02 0.05 -0.10 -0.06 3 1 -0.10 0.07 -0.02 0.21 -0.18 0.06 0.19 -0.36 0.26 4 1 0.02 -0.10 0.04 -0.04 0.18 -0.07 0.09 -0.10 0.24 5 6 0.05 -0.03 -0.04 -0.09 -0.01 -0.01 -0.04 0.06 -0.07 6 6 -0.06 -0.12 -0.08 -0.04 0.09 -0.10 0.02 -0.01 0.00 7 1 -0.26 -0.27 0.28 -0.12 0.00 0.10 0.04 -0.01 -0.01 8 1 0.13 0.27 0.03 0.00 0.30 -0.05 0.09 -0.04 0.00 9 6 0.06 0.09 0.03 0.02 -0.07 0.04 0.00 0.01 0.00 10 1 0.52 0.00 -0.19 0.02 -0.06 0.02 0.03 0.01 -0.02 11 1 -0.25 -0.02 0.00 -0.26 0.03 0.05 0.05 -0.03 0.00 12 6 -0.01 0.13 0.12 0.11 -0.06 0.07 -0.01 0.02 -0.01 13 1 -0.16 0.00 0.03 0.43 0.05 -0.42 -0.08 0.00 0.08 14 1 -0.20 -0.03 0.06 -0.34 0.24 0.10 0.06 -0.04 -0.02 15 6 0.03 -0.01 0.06 -0.02 0.00 -0.03 -0.06 0.07 0.09 16 1 -0.10 -0.02 0.13 0.04 0.02 -0.08 0.02 -0.19 0.37 17 1 -0.10 -0.05 0.15 0.04 0.02 -0.07 0.14 0.00 -0.41 18 1 -0.01 0.03 -0.14 0.00 -0.02 0.09 0.00 -0.24 0.26 19 8 0.03 0.04 0.03 0.02 0.08 0.05 0.00 0.02 -0.01 20 1 0.03 0.02 0.01 0.04 -0.05 -0.04 0.01 -0.03 0.01 21 8 -0.02 -0.13 -0.11 -0.01 0.00 -0.02 0.00 -0.01 0.00 22 8 -0.02 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 964.4027 977.2305 1015.7851 Red. masses -- 1.9631 2.0562 1.3025 Frc consts -- 1.0758 1.1570 0.7918 IR Inten -- 15.3329 15.7163 0.2143 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.08 -0.03 0.30 -0.41 0.09 -0.24 0.06 -0.07 2 6 0.08 0.04 0.02 -0.01 -0.04 0.10 0.08 0.05 -0.01 3 1 -0.25 0.21 -0.08 0.00 0.12 -0.14 -0.27 0.17 -0.03 4 1 0.14 -0.36 0.09 -0.05 0.08 -0.18 0.16 -0.40 0.15 5 6 0.07 0.09 0.05 -0.06 0.10 0.11 0.01 -0.01 0.01 6 6 -0.14 0.02 0.02 0.10 0.01 -0.02 0.03 -0.01 0.01 7 1 -0.22 0.05 0.01 0.41 -0.13 0.04 0.07 -0.02 0.00 8 1 -0.26 0.07 0.02 0.03 0.09 -0.01 -0.14 0.04 0.00 9 6 -0.02 -0.02 0.01 0.01 -0.01 -0.03 0.00 0.03 -0.04 10 1 -0.07 -0.01 0.03 0.21 -0.13 0.05 -0.01 0.00 0.03 11 1 -0.09 0.01 0.02 -0.04 0.15 0.00 -0.11 0.14 -0.02 12 6 0.09 -0.04 0.02 -0.03 0.10 0.06 0.00 -0.02 0.04 13 1 0.25 0.02 -0.20 -0.14 0.03 0.10 0.06 -0.02 -0.13 14 1 -0.06 0.13 0.04 -0.05 -0.03 0.03 -0.13 0.09 0.05 15 6 0.05 0.08 0.02 -0.03 0.07 -0.06 -0.10 -0.04 -0.02 16 1 -0.14 -0.15 0.41 0.08 -0.06 0.02 0.23 0.08 -0.35 17 1 -0.05 -0.05 -0.24 0.14 0.05 -0.39 0.20 0.10 -0.03 18 1 0.02 -0.08 -0.29 0.01 -0.10 0.11 -0.01 -0.05 0.50 19 8 -0.02 -0.10 -0.08 -0.03 -0.08 -0.05 0.00 -0.01 0.01 20 1 -0.03 -0.07 -0.04 -0.03 -0.18 -0.14 0.00 0.03 0.02 21 8 -0.01 0.01 0.00 0.00 -0.07 -0.05 0.00 0.00 -0.01 22 8 -0.01 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1044.4105 1086.1990 1104.7359 Red. masses -- 2.6765 1.7422 2.1807 Frc consts -- 1.7201 1.2111 1.5681 IR Inten -- 37.6095 8.8430 5.5351 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.22 -0.02 0.05 -0.27 0.01 -0.05 0.06 -0.02 2 6 -0.02 -0.01 -0.06 0.06 0.01 0.07 0.03 -0.01 -0.01 3 1 0.11 -0.16 0.11 -0.17 0.21 -0.13 -0.01 -0.02 0.03 4 1 -0.01 0.09 0.07 0.08 -0.24 -0.05 0.05 -0.07 0.05 5 6 0.05 0.01 -0.01 -0.04 0.02 -0.07 0.03 0.03 0.00 6 6 -0.01 0.07 0.08 -0.01 0.03 -0.09 -0.10 0.18 -0.04 7 1 0.27 0.08 -0.12 -0.27 0.04 0.05 -0.03 0.19 -0.09 8 1 -0.19 -0.16 0.01 0.43 0.05 -0.04 -0.28 0.19 -0.06 9 6 -0.17 -0.10 -0.01 -0.06 -0.05 0.11 0.12 -0.16 0.02 10 1 -0.24 -0.18 0.22 -0.16 0.08 -0.07 0.45 -0.33 0.06 11 1 -0.11 0.20 0.05 0.03 -0.27 0.07 0.37 -0.18 0.02 12 6 0.16 0.19 0.05 0.05 0.07 -0.09 -0.12 0.03 0.01 13 1 0.19 0.22 0.12 0.05 0.15 0.25 -0.15 0.05 0.20 14 1 0.35 0.11 0.04 0.33 -0.17 -0.13 -0.13 -0.22 -0.04 15 6 0.01 -0.05 0.00 -0.04 -0.02 0.03 -0.01 -0.04 0.00 16 1 0.01 0.07 -0.14 0.03 0.01 -0.05 0.03 0.05 -0.12 17 1 -0.03 0.00 0.22 0.03 0.02 0.04 0.01 0.02 0.13 18 1 0.00 0.08 0.00 -0.02 -0.02 0.17 -0.01 0.06 0.07 19 8 0.00 -0.02 -0.01 0.01 0.01 0.03 0.00 -0.03 -0.02 20 1 -0.02 0.21 0.18 0.02 -0.14 -0.13 -0.02 0.18 0.15 21 8 -0.01 -0.11 -0.09 0.01 -0.02 0.01 0.01 -0.02 0.01 22 8 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1165.2673 1193.4648 1210.3630 Red. masses -- 1.4497 1.5906 2.2597 Frc consts -- 1.1598 1.3349 1.9505 IR Inten -- 49.2137 1.2025 22.7884 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.12 -0.06 -0.09 0.21 -0.03 0.11 -0.08 0.03 2 6 0.06 0.01 -0.04 0.00 -0.01 -0.06 0.02 -0.06 0.01 3 1 -0.09 -0.03 0.09 0.04 -0.12 0.11 0.13 -0.15 0.07 4 1 0.12 -0.24 0.15 0.01 0.03 0.11 0.05 -0.11 0.07 5 6 -0.12 0.00 0.03 0.01 0.02 0.12 -0.04 0.26 -0.05 6 6 0.05 0.04 0.02 0.01 -0.02 -0.04 -0.08 -0.04 0.01 7 1 0.13 0.06 -0.06 0.23 -0.18 0.10 0.34 -0.20 0.03 8 1 0.03 -0.05 0.00 -0.25 0.21 -0.01 0.21 -0.05 0.04 9 6 0.01 -0.02 -0.03 -0.01 0.03 0.09 -0.02 0.07 0.02 10 1 -0.03 -0.04 0.05 0.14 0.08 -0.13 0.28 -0.02 -0.05 11 1 0.11 0.05 -0.02 -0.43 -0.02 0.07 -0.01 -0.09 0.00 12 6 -0.02 0.01 0.04 0.02 0.01 -0.12 0.04 -0.06 -0.01 13 1 -0.03 0.00 0.00 0.23 0.23 0.21 -0.18 -0.26 -0.20 14 1 -0.03 0.04 0.04 -0.13 -0.41 -0.23 0.14 0.20 0.06 15 6 0.07 -0.03 0.00 0.01 -0.01 -0.04 0.02 -0.11 0.02 16 1 -0.11 0.06 -0.01 0.02 0.05 -0.12 -0.07 0.14 -0.21 17 1 -0.13 -0.06 0.17 0.01 0.01 0.02 -0.05 0.00 0.41 18 1 0.01 0.11 -0.30 0.01 0.04 -0.05 -0.01 0.23 0.03 19 8 -0.03 0.03 0.04 -0.01 -0.01 -0.02 0.00 -0.05 -0.02 20 1 0.02 -0.59 -0.49 -0.01 -0.08 -0.06 -0.02 0.10 0.09 21 8 0.00 -0.01 -0.01 0.03 0.01 0.05 0.00 0.04 0.00 22 8 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.02 -0.01 0.00 31 32 33 A A A Frequencies -- 1255.3187 1275.7254 1283.7124 Red. masses -- 1.6011 3.9520 2.0692 Frc consts -- 1.4866 3.7895 2.0090 IR Inten -- 12.2924 21.4809 24.8001 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.21 -0.02 -0.07 -0.05 -0.02 0.07 0.06 0.02 2 6 -0.01 0.00 -0.06 0.02 0.03 0.02 -0.02 -0.03 -0.02 3 1 -0.01 -0.07 0.07 -0.10 0.12 -0.06 0.08 -0.10 0.05 4 1 -0.01 0.10 0.09 0.01 -0.05 -0.07 -0.01 0.06 0.07 5 6 0.05 -0.03 0.16 -0.03 -0.13 -0.06 0.04 0.12 0.07 6 6 0.00 0.01 -0.09 0.00 0.07 0.03 0.00 -0.06 -0.03 7 1 -0.09 -0.08 0.11 0.33 -0.01 -0.04 -0.38 0.03 0.04 8 1 0.02 0.19 -0.05 -0.07 -0.06 -0.01 0.10 0.05 0.00 9 6 -0.02 -0.02 0.08 -0.06 -0.01 0.03 0.06 -0.01 -0.06 10 1 -0.08 0.06 -0.03 0.49 -0.25 0.03 -0.57 0.23 0.02 11 1 0.20 -0.27 0.04 -0.20 -0.03 0.03 0.35 -0.02 -0.06 12 6 0.01 0.00 0.01 -0.01 -0.04 -0.03 -0.06 0.02 0.07 13 1 -0.36 -0.30 -0.14 -0.16 -0.17 -0.10 0.24 0.24 0.11 14 1 0.46 0.39 0.14 0.34 0.24 0.06 -0.19 -0.04 0.05 15 6 -0.02 0.01 -0.03 0.01 0.04 0.01 -0.02 -0.04 -0.01 16 1 0.09 0.02 -0.12 -0.01 -0.05 0.14 0.02 0.04 -0.13 17 1 0.09 0.03 -0.12 -0.06 -0.03 -0.10 0.07 0.04 0.07 18 1 -0.01 -0.01 -0.02 0.01 -0.11 -0.03 -0.02 0.10 0.03 19 8 -0.01 0.00 -0.02 0.01 0.02 0.01 -0.01 -0.02 -0.01 20 1 0.00 -0.07 -0.05 0.01 0.02 0.02 -0.01 -0.03 -0.03 21 8 -0.02 0.01 -0.02 0.27 0.08 -0.09 0.14 0.00 -0.06 22 8 0.01 0.00 0.00 -0.26 -0.06 0.08 -0.12 -0.02 0.04 34 35 36 A A A Frequencies -- 1339.5005 1352.1066 1381.5222 Red. masses -- 1.3234 1.2299 1.5749 Frc consts -- 1.3990 1.3248 1.7710 IR Inten -- 5.0313 4.3823 28.6900 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.02 -0.03 0.04 0.10 0.01 0.11 0.08 0.06 2 6 0.02 0.02 -0.01 -0.01 -0.01 -0.02 -0.05 -0.01 0.02 3 1 -0.10 0.02 0.04 -0.01 -0.03 0.01 0.17 0.03 -0.14 4 1 0.03 -0.03 0.04 -0.01 0.09 0.09 -0.06 0.04 -0.11 5 6 -0.06 -0.07 0.05 0.05 0.02 0.08 0.16 0.01 -0.07 6 6 -0.06 0.02 -0.04 -0.01 0.02 0.03 -0.02 0.00 0.01 7 1 0.41 -0.20 0.04 -0.40 0.22 -0.07 0.16 -0.10 0.05 8 1 0.39 -0.09 -0.01 0.54 -0.27 0.03 -0.27 0.04 -0.01 9 6 -0.06 0.07 -0.01 -0.06 0.00 -0.05 -0.07 0.06 0.02 10 1 0.06 0.02 -0.02 0.43 -0.27 0.05 0.22 -0.05 -0.03 11 1 0.48 -0.19 -0.05 -0.11 0.15 -0.03 0.35 -0.19 -0.02 12 6 -0.01 -0.03 0.03 0.02 -0.01 -0.01 -0.02 -0.04 0.01 13 1 0.34 0.21 0.02 0.06 0.00 -0.06 0.29 0.18 0.02 14 1 -0.12 -0.03 0.02 -0.07 -0.10 -0.05 0.05 0.07 0.04 15 6 0.01 0.01 0.01 -0.02 -0.01 0.00 -0.05 0.00 0.00 16 1 0.00 0.04 -0.03 0.08 0.02 -0.11 0.13 -0.12 0.05 17 1 0.01 -0.03 -0.14 0.10 0.04 -0.07 0.11 0.10 0.11 18 1 -0.01 0.00 -0.14 -0.02 0.03 -0.02 -0.02 -0.04 0.13 19 8 0.02 0.00 -0.02 -0.01 0.00 0.00 -0.04 0.02 0.03 20 1 0.00 0.22 0.19 0.00 -0.11 -0.09 0.00 -0.44 -0.36 21 8 -0.01 -0.02 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 22 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1399.7677 1409.3742 1422.8481 Red. masses -- 1.3638 1.3211 1.4003 Frc consts -- 1.5744 1.5462 1.6703 IR Inten -- 28.4412 21.4231 16.7184 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.10 -0.02 -0.23 0.33 0.06 0.21 -0.25 -0.03 2 6 0.00 0.02 -0.01 0.05 -0.09 0.04 -0.06 0.07 -0.02 3 1 0.01 -0.07 0.10 -0.22 0.23 -0.28 0.29 -0.17 0.16 4 1 0.02 -0.07 0.07 -0.04 0.33 -0.18 0.02 -0.33 0.07 5 6 -0.04 0.01 0.02 -0.01 0.03 -0.04 0.06 -0.02 -0.02 6 6 0.04 -0.01 0.01 0.02 -0.02 0.01 -0.07 0.02 0.01 7 1 -0.18 0.08 0.00 -0.04 0.03 -0.02 0.20 -0.03 -0.06 8 1 -0.04 0.00 0.00 -0.11 0.04 0.01 0.14 -0.01 0.03 9 6 0.03 0.02 0.01 0.01 0.00 0.01 0.07 -0.02 0.00 10 1 0.20 -0.03 -0.03 0.03 0.01 -0.03 -0.14 0.07 0.01 11 1 -0.20 0.07 0.01 -0.07 0.04 0.01 -0.25 0.09 0.01 12 6 -0.13 -0.06 -0.01 -0.03 -0.01 0.00 -0.04 0.00 0.00 13 1 0.43 0.36 0.09 0.10 0.09 0.03 0.01 0.04 0.02 14 1 0.53 0.34 0.13 0.14 0.10 0.04 0.13 0.07 0.03 15 6 0.02 0.00 -0.03 -0.01 -0.03 0.10 -0.03 -0.01 0.09 16 1 -0.10 -0.03 0.09 0.06 0.25 -0.30 0.23 0.18 -0.30 17 1 -0.09 -0.01 0.10 0.10 -0.10 -0.34 0.13 -0.06 -0.31 18 1 0.04 -0.01 0.12 -0.07 0.09 -0.32 -0.08 -0.04 -0.34 19 8 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 20 1 0.00 0.11 0.09 0.00 0.00 0.01 0.00 -0.09 -0.07 21 8 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 22 8 0.03 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1433.2346 1479.0758 1488.4638 Red. masses -- 1.5027 1.0753 1.0530 Frc consts -- 1.8187 1.3859 1.3746 IR Inten -- 0.6528 0.1801 1.5130 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.28 -0.06 -0.10 -0.15 -0.05 -0.38 -0.27 -0.12 2 6 -0.02 0.05 -0.01 0.02 0.00 -0.01 0.03 0.02 0.01 3 1 0.14 -0.16 0.21 -0.18 -0.05 0.17 -0.07 -0.14 0.28 4 1 0.02 -0.21 0.02 -0.01 0.19 0.00 -0.04 0.16 -0.29 5 6 -0.05 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 0.13 -0.04 -0.01 0.00 -0.05 0.02 -0.01 0.01 0.00 7 1 -0.34 0.12 0.01 0.06 0.20 -0.41 0.00 -0.04 0.07 8 1 -0.41 0.16 -0.03 0.09 0.43 0.12 -0.01 -0.08 -0.01 9 6 -0.12 0.03 0.01 0.00 0.04 -0.02 0.00 -0.03 0.02 10 1 0.25 -0.11 -0.04 -0.03 -0.13 0.31 0.04 0.11 -0.28 11 1 0.35 -0.12 -0.01 -0.10 -0.32 -0.07 0.07 0.28 0.06 12 6 0.04 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 13 1 0.01 -0.03 -0.01 0.01 0.02 0.07 0.00 -0.01 -0.04 14 1 -0.13 -0.04 -0.02 -0.04 0.05 0.01 0.05 -0.02 0.00 15 6 0.01 -0.02 0.06 -0.02 0.01 0.00 -0.03 -0.02 0.00 16 1 -0.04 0.18 -0.17 0.28 -0.13 0.00 0.16 -0.21 0.14 17 1 0.03 -0.09 -0.23 0.01 0.08 0.18 0.35 0.22 0.12 18 1 -0.04 0.09 -0.19 -0.02 -0.19 -0.16 -0.06 0.21 -0.19 19 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.11 0.09 0.00 0.00 0.00 0.00 0.00 -0.01 21 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1493.0988 1497.1613 1503.1556 Red. masses -- 1.0639 1.0853 1.0907 Frc consts -- 1.3974 1.4333 1.4520 IR Inten -- 1.5374 9.0193 7.3149 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 0.05 -0.03 0.11 -0.13 -0.02 0.03 0.00 0.00 2 6 0.00 0.02 0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 3 1 0.31 -0.05 -0.04 -0.24 -0.01 0.12 -0.02 0.01 0.00 4 1 -0.03 -0.19 -0.39 0.01 0.17 0.21 0.00 0.01 0.03 5 6 0.00 -0.01 0.02 -0.01 0.02 -0.02 0.01 -0.01 0.00 6 6 0.00 0.01 -0.01 0.03 0.05 -0.02 -0.01 0.00 0.00 7 1 -0.03 -0.01 0.05 -0.10 -0.21 0.45 0.01 0.01 -0.02 8 1 0.03 -0.07 -0.01 -0.19 -0.44 -0.13 0.05 0.00 0.00 9 6 0.02 0.04 -0.03 0.02 0.03 -0.02 -0.01 -0.01 0.01 10 1 -0.06 -0.15 0.39 -0.06 -0.10 0.29 0.03 0.02 -0.10 11 1 -0.20 -0.35 -0.08 -0.14 -0.27 -0.06 0.01 0.10 0.02 12 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.05 -0.04 -0.06 13 1 -0.01 0.02 0.05 -0.01 0.01 0.07 -0.13 0.04 0.67 14 1 -0.03 0.03 0.00 -0.05 0.05 0.00 -0.37 0.58 0.08 15 6 0.00 -0.03 -0.01 -0.02 0.00 0.02 0.00 0.00 0.00 16 1 -0.25 0.02 0.10 0.22 -0.07 -0.03 -0.05 0.00 0.02 17 1 0.20 0.05 -0.12 0.05 0.06 0.09 0.04 0.01 -0.02 18 1 -0.01 0.35 0.10 -0.03 -0.10 -0.17 0.00 0.06 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 -0.01 0.00 0.00 0.02 0.00 -0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1508.6420 1518.5647 3040.5606 Red. masses -- 1.0791 1.0804 1.0368 Frc consts -- 1.4471 1.4679 5.6472 IR Inten -- 0.5719 13.2098 14.6043 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.23 0.03 0.34 0.24 0.11 -0.09 -0.07 0.43 2 6 0.00 0.00 0.03 -0.02 -0.01 -0.01 -0.03 0.03 -0.01 3 1 0.37 0.02 -0.21 0.05 0.15 -0.26 -0.14 -0.38 -0.26 4 1 0.00 -0.30 -0.30 0.05 -0.19 0.28 0.61 0.10 -0.08 5 6 -0.05 0.02 0.03 -0.06 -0.02 -0.01 0.00 0.00 0.00 6 6 0.02 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 7 1 -0.10 -0.01 0.09 0.01 0.04 -0.08 0.01 0.04 0.02 8 1 0.00 -0.09 -0.03 -0.03 0.10 0.02 0.01 0.01 -0.06 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 0.04 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 0.00 14 1 -0.04 0.05 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 15 6 -0.01 0.03 -0.01 -0.02 -0.02 0.00 0.01 0.00 -0.02 16 1 0.41 -0.12 -0.07 0.12 -0.24 0.21 0.08 0.17 0.13 17 1 -0.17 0.03 0.26 0.44 0.25 0.10 0.08 -0.16 0.05 18 1 0.00 -0.41 -0.22 -0.08 0.32 -0.25 -0.30 -0.02 0.04 19 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.09 0.07 0.00 0.10 0.08 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3044.2310 3049.7408 3067.6515 Red. masses -- 1.0442 1.0559 1.0617 Frc consts -- 5.7018 5.7864 5.8867 IR Inten -- 28.6341 9.6705 17.3634 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.03 0.17 -0.02 -0.02 0.13 0.00 0.00 -0.01 2 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 3 1 -0.05 -0.14 -0.09 -0.04 -0.12 -0.08 0.00 0.01 0.00 4 1 0.21 0.03 -0.03 0.21 0.03 -0.03 0.02 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 -0.01 -0.02 0.02 0.02 0.04 -0.04 0.01 0.01 -0.01 7 1 0.08 0.21 0.14 -0.12 -0.32 -0.21 -0.04 -0.12 -0.08 8 1 0.04 0.08 -0.43 -0.08 -0.13 0.70 -0.01 -0.03 0.15 9 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.02 0.05 -0.04 10 1 -0.02 -0.05 -0.03 0.03 0.07 0.04 -0.20 -0.44 -0.25 11 1 0.00 -0.02 0.12 0.00 0.02 -0.14 -0.01 -0.11 0.78 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 13 1 0.00 0.01 0.00 0.01 -0.02 0.01 -0.08 0.13 -0.03 14 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 15 6 -0.02 0.00 0.03 -0.01 0.00 0.02 0.00 0.00 0.00 16 1 -0.15 -0.32 -0.25 -0.09 -0.19 -0.15 0.01 0.02 0.02 17 1 -0.15 0.30 -0.09 -0.09 0.18 -0.05 -0.01 0.03 -0.01 18 1 0.55 0.04 -0.07 0.32 0.02 -0.04 -0.03 0.00 0.01 19 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3071.1199 3096.0828 3110.7540 Red. masses -- 1.0581 1.0991 1.1007 Frc consts -- 5.8799 6.2077 6.2755 IR Inten -- 14.2390 2.6382 3.3150 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.01 -0.04 0.03 0.03 -0.23 2 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 -0.04 0.00 3 1 0.00 0.00 0.00 -0.02 -0.05 -0.03 0.11 0.35 0.24 4 1 0.00 0.00 0.00 -0.03 0.00 0.01 0.48 0.07 -0.06 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 -0.02 -0.04 -0.07 0.00 0.00 0.00 7 1 0.01 0.03 0.02 0.24 0.63 0.39 0.01 0.03 0.02 8 1 0.00 -0.01 0.02 -0.05 -0.09 0.42 0.00 0.00 0.00 9 6 0.00 0.00 0.01 0.01 0.02 0.03 0.00 0.00 0.00 10 1 -0.01 -0.04 -0.02 -0.14 -0.31 -0.16 0.02 0.05 0.03 11 1 0.00 0.03 -0.15 0.01 0.03 -0.18 0.00 0.00 0.01 12 6 0.04 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.35 0.51 -0.14 0.04 -0.06 0.02 0.00 0.00 0.00 14 1 -0.04 -0.18 0.72 0.00 0.01 -0.05 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.02 0.02 16 1 0.00 -0.01 0.00 -0.02 -0.04 -0.03 -0.16 -0.36 -0.28 17 1 0.00 0.00 0.00 0.01 -0.02 0.01 -0.07 0.17 -0.05 18 1 0.01 0.00 0.00 -0.03 0.00 0.00 -0.48 -0.03 0.07 19 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3116.4562 3120.6762 3131.2930 Red. masses -- 1.1003 1.1015 1.1092 Frc consts -- 6.2963 6.3203 6.4079 IR Inten -- 47.7448 23.3913 10.8053 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.04 -0.24 0.03 0.03 -0.19 0.04 0.04 -0.22 2 6 -0.05 -0.04 0.01 -0.02 -0.01 0.01 0.00 0.01 0.03 3 1 0.10 0.33 0.22 0.01 0.05 0.03 -0.05 -0.14 -0.09 4 1 0.47 0.06 -0.06 0.17 0.02 -0.02 0.03 0.01 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 0.01 -0.01 -0.02 -0.03 0.00 0.00 -0.01 7 1 -0.02 -0.07 -0.04 0.10 0.28 0.17 0.02 0.04 0.03 8 1 0.01 0.01 -0.07 -0.02 -0.04 0.19 0.00 -0.01 0.05 9 6 0.01 0.02 0.03 -0.02 -0.04 -0.06 0.00 -0.01 -0.02 10 1 -0.11 -0.24 -0.12 0.24 0.54 0.28 0.05 0.11 0.05 11 1 0.00 0.03 -0.18 -0.01 -0.07 0.40 -0.01 -0.03 0.21 12 6 0.00 0.01 0.00 0.01 -0.02 0.01 -0.03 0.06 -0.06 13 1 0.05 -0.08 0.02 -0.15 0.21 -0.05 0.38 -0.54 0.13 14 1 0.00 -0.01 0.03 0.01 0.02 -0.11 -0.05 -0.14 0.60 15 6 -0.05 -0.01 -0.02 -0.02 -0.01 -0.01 0.00 -0.01 0.00 16 1 0.13 0.30 0.23 0.08 0.17 0.14 0.03 0.05 0.04 17 1 0.08 -0.18 0.06 0.01 -0.04 0.01 -0.04 0.09 -0.03 18 1 0.43 0.03 -0.07 0.19 0.01 -0.03 -0.01 0.00 0.00 19 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3133.4672 3140.5304 3890.3189 Red. masses -- 1.1032 1.1016 1.0663 Frc consts -- 6.3822 6.4014 9.5080 IR Inten -- 34.1662 22.4171 21.6620 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.14 0.71 -0.02 -0.02 0.09 0.00 0.00 0.00 2 6 0.01 -0.02 -0.08 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 0.16 0.46 0.29 0.03 0.08 0.05 0.00 0.00 0.00 4 1 -0.09 -0.02 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.09 0.06 0.01 0.02 0.01 0.00 0.00 0.00 8 1 -0.01 -0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.04 0.09 0.05 -0.02 -0.04 -0.02 0.00 0.00 0.00 11 1 0.00 -0.02 0.12 0.00 0.01 -0.09 0.00 0.00 0.00 12 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.10 -0.14 0.03 -0.02 0.03 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.04 0.17 0.00 0.01 -0.05 0.00 0.00 0.00 15 6 -0.01 0.01 0.00 0.03 -0.09 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.18 0.35 0.29 0.00 0.00 0.00 17 1 0.04 -0.09 0.03 -0.36 0.72 -0.24 0.00 0.00 0.00 18 1 0.05 0.00 -0.01 -0.13 -0.03 0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.97 0.19 -0.12 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 524.503152720.762712803.94897 X 0.99968 -0.02356 -0.00890 Y 0.02236 0.99297 -0.11628 Z 0.01157 0.11604 0.99318 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16513 0.03183 0.03089 Rotational constants (GHZ): 3.44086 0.66332 0.64364 Zero-point vibrational energy 500396.6 (Joules/Mol) 119.59765 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 50.42 83.03 127.75 180.27 271.70 (Kelvin) 337.14 367.86 377.04 392.38 490.75 505.68 530.53 619.32 685.58 735.36 844.55 1084.96 1126.45 1283.64 1284.65 1345.11 1387.56 1406.01 1461.49 1502.67 1562.80 1589.47 1676.56 1717.13 1741.44 1806.12 1835.48 1846.97 1927.24 1945.38 1987.70 2013.95 2027.77 2047.16 2062.10 2128.06 2141.56 2148.23 2154.08 2162.70 2170.60 2184.87 4374.68 4379.96 4387.89 4413.66 4418.65 4454.57 4475.68 4483.88 4489.95 4505.23 4508.35 4518.52 5597.29 Zero-point correction= 0.190591 (Hartree/Particle) Thermal correction to Energy= 0.201735 Thermal correction to Enthalpy= 0.202679 Thermal correction to Gibbs Free Energy= 0.152585 Sum of electronic and zero-point Energies= -461.855835 Sum of electronic and thermal Energies= -461.844692 Sum of electronic and thermal Enthalpies= -461.843747 Sum of electronic and thermal Free Energies= -461.893842 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.590 39.744 105.432 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.771 Vibrational 124.813 33.782 33.713 Vibration 1 0.594 1.982 5.521 Vibration 2 0.596 1.974 4.534 Vibration 3 0.602 1.957 3.686 Vibration 4 0.610 1.928 3.017 Vibration 5 0.633 1.855 2.239 Vibration 6 0.654 1.788 1.846 Vibration 7 0.666 1.753 1.691 Vibration 8 0.669 1.742 1.648 Vibration 9 0.676 1.724 1.579 Vibration 10 0.721 1.593 1.207 Vibration 11 0.728 1.572 1.160 Vibration 12 0.741 1.536 1.085 Vibration 13 0.792 1.404 0.857 Vibration 14 0.833 1.302 0.720 Vibration 15 0.866 1.225 0.631 Vibration 16 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.654635D-70 -70.184001 -161.604634 Total V=0 0.303095D+18 17.481578 40.252821 Vib (Bot) 0.757464D-84 -84.120638 -193.694927 Vib (Bot) 1 0.590646D+01 0.771327 1.776046 Vib (Bot) 2 0.357929D+01 0.553797 1.275166 Vib (Bot) 3 0.231601D+01 0.364740 0.839844 Vib (Bot) 4 0.162897D+01 0.211913 0.487947 Vib (Bot) 5 0.106027D+01 0.025416 0.058522 Vib (Bot) 6 0.838941D+00 -0.076269 -0.175615 Vib (Bot) 7 0.761279D+00 -0.118456 -0.272755 Vib (Bot) 8 0.740423D+00 -0.130520 -0.300533 Vib (Bot) 9 0.707674D+00 -0.150167 -0.345772 Vib (Bot) 10 0.544008D+00 -0.264395 -0.608792 Vib (Bot) 11 0.524444D+00 -0.280301 -0.645417 Vib (Bot) 12 0.494161D+00 -0.306132 -0.704894 Vib (Bot) 13 0.404638D+00 -0.392933 -0.904762 Vib (Bot) 14 0.352035D+00 -0.453414 -1.044023 Vib (Bot) 15 0.318385D+00 -0.497048 -1.144495 Vib (Bot) 16 0.257780D+00 -0.588751 -1.355649 Vib (V=0) 0.350704D+04 3.544941 8.162529 Vib (V=0) 1 0.642758D+01 0.808048 1.860598 Vib (V=0) 2 0.411405D+01 0.614269 1.414408 Vib (V=0) 3 0.286936D+01 0.457786 1.054090 Vib (V=0) 4 0.220398D+01 0.343207 0.790263 Vib (V=0) 5 0.167225D+01 0.223301 0.514169 Vib (V=0) 6 0.147664D+01 0.169274 0.389768 Vib (V=0) 7 0.141079D+01 0.149464 0.344153 Vib (V=0) 8 0.139344D+01 0.144087 0.331772 Vib (V=0) 9 0.136649D+01 0.135606 0.312244 Vib (V=0) 10 0.123888D+01 0.093029 0.214208 Vib (V=0) 11 0.122460D+01 0.087993 0.202612 Vib (V=0) 12 0.120299D+01 0.080262 0.184810 Vib (V=0) 13 0.114322D+01 0.058130 0.133849 Vib (V=0) 14 0.111150D+01 0.045908 0.105708 Vib (V=0) 15 0.109276D+01 0.038526 0.088710 Vib (V=0) 16 0.106254D+01 0.026345 0.060662 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.716062D+06 5.854951 13.481523 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000463 0.000000430 -0.000004117 2 6 -0.000000385 -0.000001930 0.000000534 3 1 0.000000600 0.000003019 0.000002159 4 1 -0.000003607 -0.000001399 0.000000545 5 6 0.000004119 -0.000000543 0.000003117 6 6 -0.000001328 -0.000002515 0.000001796 7 1 0.000003860 0.000004453 0.000001734 8 1 0.000000765 0.000000182 -0.000004735 9 6 0.000005841 0.000008502 -0.000004117 10 1 0.000000331 -0.000004388 0.000000663 11 1 0.000000145 -0.000000821 0.000005291 12 6 -0.000009841 -0.000012081 0.000000844 13 1 0.000005326 -0.000003180 -0.000002489 14 1 0.000002358 0.000002911 -0.000006847 15 6 -0.000001913 0.000002466 -0.000005691 16 1 0.000000763 0.000002419 0.000003622 17 1 0.000001882 -0.000003895 0.000001318 18 1 -0.000004643 -0.000000308 0.000002233 19 8 0.000005501 -0.000000210 -0.000006419 20 1 -0.000009964 -0.000004111 0.000002434 21 8 0.000027499 0.000018347 -0.000001488 22 8 -0.000027775 -0.000007348 0.000009615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027775 RMS 0.000006727 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030197 RMS 0.000004028 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 --- 0.00143 0.00193 0.00207 0.00240 0.00309 Eigenvalues --- 0.00345 0.00422 0.03326 0.03700 0.03835 Eigenvalues --- 0.03914 0.04315 0.04431 0.04483 0.04554 Eigenvalues --- 0.04588 0.04605 0.05940 0.06613 0.06965 Eigenvalues --- 0.07252 0.07660 0.09184 0.10149 0.12119 Eigenvalues --- 0.12192 0.12473 0.12744 0.12820 0.13783 Eigenvalues --- 0.14339 0.14475 0.16400 0.17969 0.19031 Eigenvalues --- 0.19396 0.21074 0.22953 0.26752 0.27750 Eigenvalues --- 0.28006 0.28831 0.29843 0.32153 0.33258 Eigenvalues --- 0.33543 0.33678 0.33697 0.33806 0.34008 Eigenvalues --- 0.34042 0.34133 0.34202 0.34545 0.34660 Eigenvalues --- 0.34890 0.34920 0.36973 0.53894 0.54472 Angle between quadratic step and forces= 80.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032963 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 R2 2.06083 0.00000 0.00000 0.00001 0.00001 2.06084 R3 2.06382 0.00000 0.00000 0.00001 0.00001 2.06383 R4 2.88484 0.00000 0.00000 0.00001 0.00001 2.88486 R5 2.89046 0.00001 0.00000 0.00001 0.00001 2.89047 R6 2.88655 0.00000 0.00000 0.00000 0.00000 2.88655 R7 2.70110 0.00001 0.00000 0.00002 0.00002 2.70112 R8 2.06220 0.00001 0.00000 0.00002 0.00002 2.06222 R9 2.06590 0.00000 0.00000 0.00001 0.00001 2.06591 R10 2.88175 0.00000 0.00000 0.00000 0.00000 2.88175 R11 2.06101 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.06237 0.00001 0.00000 0.00002 0.00002 2.06239 R13 2.85348 0.00000 0.00000 -0.00002 -0.00002 2.85346 R14 2.05890 0.00001 0.00000 0.00001 0.00001 2.05891 R15 2.06039 0.00001 0.00000 0.00002 0.00002 2.06041 R16 2.73949 0.00001 0.00000 0.00007 0.00007 2.73955 R17 2.06091 0.00000 0.00000 0.00001 0.00001 2.06092 R18 2.05727 0.00000 0.00000 0.00001 0.00001 2.05729 R19 2.06371 0.00000 0.00000 0.00002 0.00002 2.06373 R20 1.81022 0.00001 0.00000 0.00002 0.00002 1.81024 R21 2.45691 -0.00003 0.00000 -0.00006 -0.00006 2.45684 A1 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 A2 1.89139 0.00000 0.00000 0.00000 0.00000 1.89138 A3 1.92526 0.00000 0.00000 0.00000 0.00000 1.92526 A4 1.88218 0.00000 0.00000 0.00001 0.00001 1.88219 A5 1.93765 0.00000 0.00000 0.00000 0.00000 1.93765 A6 1.92899 0.00000 0.00000 -0.00001 -0.00001 1.92898 A7 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A8 1.92356 0.00000 0.00000 -0.00002 -0.00002 1.92354 A9 1.91278 0.00000 0.00000 -0.00002 -0.00002 1.91277 A10 1.95682 0.00000 0.00000 0.00002 0.00002 1.95684 A11 1.84152 0.00000 0.00000 0.00001 0.00001 1.84152 A12 1.91632 0.00000 0.00000 0.00001 0.00001 1.91632 A13 1.89416 0.00000 0.00000 0.00001 0.00001 1.89417 A14 1.87484 0.00000 0.00000 0.00000 0.00000 1.87483 A15 2.00351 0.00000 0.00000 0.00003 0.00003 2.00354 A16 1.86578 0.00000 0.00000 0.00000 0.00000 1.86578 A17 1.91990 0.00000 0.00000 -0.00002 -0.00002 1.91988 A18 1.90039 0.00000 0.00000 -0.00002 -0.00002 1.90038 A19 1.90920 0.00000 0.00000 0.00002 0.00002 1.90922 A20 1.93693 0.00000 0.00000 0.00001 0.00001 1.93694 A21 1.97194 0.00000 0.00000 -0.00001 -0.00001 1.97193 A22 1.86748 0.00000 0.00000 -0.00002 -0.00002 1.86745 A23 1.87870 0.00000 0.00000 0.00004 0.00004 1.87874 A24 1.89581 0.00000 0.00000 -0.00003 -0.00003 1.89577 A25 1.96000 0.00000 0.00000 0.00007 0.00007 1.96006 A26 1.96303 0.00000 0.00000 0.00003 0.00003 1.96307 A27 1.88676 -0.00001 0.00000 -0.00005 -0.00005 1.88671 A28 1.90931 0.00000 0.00000 -0.00002 -0.00002 1.90930 A29 1.86883 0.00000 0.00000 -0.00001 -0.00001 1.86882 A30 1.87120 0.00000 0.00000 -0.00003 -0.00003 1.87117 A31 1.93695 0.00000 0.00000 0.00001 0.00001 1.93696 A32 1.93726 0.00000 0.00000 0.00000 0.00000 1.93726 A33 1.92420 0.00000 0.00000 0.00002 0.00002 1.92421 A34 1.89758 0.00000 0.00000 -0.00001 -0.00001 1.89757 A35 1.88159 0.00000 0.00000 -0.00002 -0.00002 1.88157 A36 1.88455 0.00000 0.00000 0.00000 0.00000 1.88455 A37 1.89697 0.00000 0.00000 0.00000 0.00000 1.89697 A38 1.95214 -0.00001 0.00000 -0.00001 -0.00001 1.95213 D1 1.00381 0.00000 0.00000 -0.00004 -0.00004 1.00377 D2 -3.11911 0.00000 0.00000 -0.00002 -0.00002 -3.11914 D3 -1.00830 0.00000 0.00000 -0.00004 -0.00004 -1.00833 D4 -1.10023 0.00000 0.00000 -0.00005 -0.00005 -1.10028 D5 1.06003 0.00000 0.00000 -0.00003 -0.00003 1.06000 D6 -3.11234 0.00000 0.00000 -0.00005 -0.00005 -3.11238 D7 3.09512 0.00000 0.00000 -0.00005 -0.00005 3.09507 D8 -1.02780 0.00000 0.00000 -0.00004 -0.00004 -1.02783 D9 1.08302 0.00000 0.00000 -0.00005 -0.00005 1.08297 D10 1.02025 0.00000 0.00000 -0.00002 -0.00002 1.02023 D11 -0.99117 0.00000 0.00000 -0.00002 -0.00002 -0.99119 D12 -3.10717 0.00000 0.00000 -0.00002 -0.00002 -3.10719 D13 -1.12034 0.00000 0.00000 -0.00002 -0.00002 -1.12036 D14 -3.13176 0.00000 0.00000 -0.00002 -0.00002 -3.13178 D15 1.03542 0.00000 0.00000 -0.00001 -0.00001 1.03541 D16 3.07743 0.00000 0.00000 -0.00004 -0.00004 3.07739 D17 1.06601 0.00000 0.00000 -0.00004 -0.00004 1.06597 D18 -1.04999 0.00000 0.00000 -0.00003 -0.00003 -1.05003 D19 -1.13118 0.00000 0.00000 -0.00009 -0.00009 -1.13127 D20 3.03973 0.00000 0.00000 -0.00008 -0.00008 3.03964 D21 0.95232 0.00000 0.00000 -0.00009 -0.00009 0.95223 D22 1.00227 0.00000 0.00000 -0.00009 -0.00009 1.00218 D23 -1.11001 0.00000 0.00000 -0.00008 -0.00008 -1.11008 D24 3.08578 0.00000 0.00000 -0.00009 -0.00009 3.08569 D25 3.04330 0.00000 0.00000 -0.00006 -0.00006 3.04324 D26 0.93103 0.00000 0.00000 -0.00006 -0.00006 0.93097 D27 -1.15638 0.00000 0.00000 -0.00007 -0.00007 -1.15644 D28 -1.08499 0.00000 0.00000 -0.00048 -0.00048 -1.08547 D29 -3.14096 0.00000 0.00000 -0.00048 -0.00048 -3.14144 D30 1.03021 0.00000 0.00000 -0.00051 -0.00051 1.02970 D31 0.90289 0.00000 0.00000 0.00026 0.00026 0.90315 D32 -1.15366 0.00000 0.00000 0.00027 0.00027 -1.15338 D33 2.99529 0.00000 0.00000 0.00032 0.00032 2.99560 D34 3.04486 0.00000 0.00000 0.00029 0.00029 3.04515 D35 0.98832 0.00000 0.00000 0.00030 0.00030 0.98862 D36 -1.14593 0.00000 0.00000 0.00034 0.00034 -1.14559 D37 -1.19907 0.00000 0.00000 0.00026 0.00026 -1.19881 D38 3.02757 0.00000 0.00000 0.00027 0.00027 3.02784 D39 0.89332 0.00000 0.00000 0.00032 0.00032 0.89364 D40 -3.07819 0.00000 0.00000 0.00029 0.00029 -3.07790 D41 -0.91531 0.00000 0.00000 0.00034 0.00034 -0.91497 D42 1.14719 0.00000 0.00000 0.00029 0.00029 1.14748 D43 -0.96837 0.00000 0.00000 0.00033 0.00033 -0.96804 D44 1.19451 0.00000 0.00000 0.00038 0.00038 1.19489 D45 -3.02617 0.00000 0.00000 0.00033 0.00033 -3.02584 D46 1.04790 0.00000 0.00000 0.00031 0.00030 1.04820 D47 -3.07241 0.00000 0.00000 0.00036 0.00036 -3.07205 D48 -1.00991 0.00000 0.00000 0.00031 0.00031 -1.00960 D49 -3.07707 0.00000 0.00000 -0.00050 -0.00050 -3.07757 D50 1.09076 0.00000 0.00000 -0.00055 -0.00055 1.09021 D51 -0.95674 0.00000 0.00000 -0.00051 -0.00051 -0.95725 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 13:16:16 2018.