Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8254786/Gau-47492.inp" -scrdir="/scratch/8254786/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 47497. 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 30-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=24-mhp-avtz-17ooh-p001.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; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 2.23971 0.14553 -1.86609 6 2.42883 -0.48471 -0.99223 1 2.54928 -1.52075 -1.3277 1 3.36544 -0.16353 -0.52419 6 1.27083 -0.39343 0.00363 6 -0.06794 -0.72168 -0.68192 1 0.04896 -1.70951 -1.14685 1 -0.21936 -0.01157 -1.50185 6 -1.33103 -0.76438 0.19225 1 -1.18596 -1.45911 1.02968 6 -2.56637 -1.1926 -0.60083 1 -2.43041 -2.20263 -1.00579 1 -2.75419 -0.50604 -1.43148 1 -3.44567 -1.19578 0.05125 6 1.54392 -1.19196 1.27652 1 1.52422 -2.26453 1.0528 1 0.79877 -0.98154 2.04862 1 2.5318 -0.94539 1.67901 8 1.24101 1.01908 0.51677 8 0.96785 1.91406 -0.41404 8 -1.55777 0.46076 0.91072 8 -1.86098 1.51815 -0.03793 1 -1.01296 2.01094 -0.04598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 estimate D2E/DX2 ! ! R2 R(2,3) 1.0956 estimate D2E/DX2 ! ! R3 R(2,4) 1.0952 estimate D2E/DX2 ! ! R4 R(2,5) 1.53 estimate D2E/DX2 ! ! R5 R(5,6) 1.5395 estimate D2E/DX2 ! ! R6 R(5,15) 1.5272 estimate D2E/DX2 ! ! R7 R(5,19) 1.5031 estimate D2E/DX2 ! ! R8 R(6,7) 1.098 estimate D2E/DX2 ! ! R9 R(6,8) 1.0952 estimate D2E/DX2 ! ! R10 R(6,9) 1.5367 estimate D2E/DX2 ! ! R11 R(9,10) 1.0977 estimate D2E/DX2 ! ! R12 R(9,11) 1.5292 estimate D2E/DX2 ! ! R13 R(9,21) 1.4383 estimate D2E/DX2 ! ! R14 R(11,12) 1.0966 estimate D2E/DX2 ! ! R15 R(11,13) 1.0939 estimate D2E/DX2 ! ! R16 R(11,14) 1.0947 estimate D2E/DX2 ! ! R17 R(15,16) 1.0958 estimate D2E/DX2 ! ! R18 R(15,17) 1.0935 estimate D2E/DX2 ! ! R19 R(15,18) 1.0949 estimate D2E/DX2 ! ! R20 R(19,20) 1.3199 estimate D2E/DX2 ! ! R21 R(21,22) 1.4526 estimate D2E/DX2 ! ! R22 R(22,23) 0.9808 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6152 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.6799 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.7772 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.3089 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.8099 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.5857 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.8307 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.0826 estimate D2E/DX2 ! ! A9 A(2,5,19) 107.0538 estimate D2E/DX2 ! ! A10 A(6,5,15) 114.5296 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.5808 estimate D2E/DX2 ! ! A12 A(15,5,19) 102.1431 estimate D2E/DX2 ! ! A13 A(5,6,7) 106.726 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.383 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.865 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.3222 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.6611 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.2847 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.056 estimate D2E/DX2 ! ! A20 A(6,9,11) 112.1329 estimate D2E/DX2 ! ! A21 A(6,9,21) 112.9599 estimate D2E/DX2 ! ! A22 A(10,9,11) 108.9768 estimate D2E/DX2 ! ! A23 A(10,9,21) 100.3029 estimate D2E/DX2 ! ! A24 A(11,9,21) 111.7318 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.4432 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.9023 estimate D2E/DX2 ! ! A27 A(9,11,14) 109.923 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.5984 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.4735 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.4347 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.779 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.4716 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.4865 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.6779 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.1617 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.1773 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.6134 estimate D2E/DX2 ! ! A38 A(9,21,22) 109.0714 estimate D2E/DX2 ! ! A39 A(21,22,23) 100.9886 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 54.3444 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -176.3302 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -65.1133 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -65.6265 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 63.699 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 174.9159 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 174.9034 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -55.7711 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 55.4458 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 55.0954 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -59.053 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 176.241 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -72.9126 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 172.939 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 48.233 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 173.0244 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 58.876 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -65.83 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -69.5348 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 169.9908 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 49.6718 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 57.8363 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -62.6381 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 177.0429 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 176.196 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 55.7217 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -64.5973 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 64.3345 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -55.9245 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -177.7455 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -54.6908 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -176.1709 estimate D2E/DX2 ! ! D33 D(5,6,9,21) 56.4982 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 65.9715 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -55.5087 estimate D2E/DX2 ! ! D36 D(7,6,9,21) 177.1605 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -178.9489 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 59.5709 estimate D2E/DX2 ! ! D39 D(8,6,9,21) -67.7599 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 61.2132 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -59.2315 estimate D2E/DX2 ! ! D42 D(6,9,11,14) -179.1304 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -60.8842 estimate D2E/DX2 ! ! D44 D(10,9,11,13) 178.6711 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 58.7722 estimate D2E/DX2 ! ! D46 D(21,9,11,12) -170.8017 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 68.7535 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -51.1454 estimate D2E/DX2 ! ! D49 D(6,9,21,22) 66.4555 estimate D2E/DX2 ! ! D50 D(10,9,21,22) -176.4434 estimate D2E/DX2 ! ! D51 D(11,9,21,22) -61.0862 estimate D2E/DX2 ! ! D52 D(9,21,22,23) -104.0532 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 123 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.239713 0.145534 -1.866092 2 6 0 2.428827 -0.484708 -0.992227 3 1 0 2.549276 -1.520745 -1.327695 4 1 0 3.365438 -0.163531 -0.524192 5 6 0 1.270827 -0.393432 0.003625 6 6 0 -0.067937 -0.721681 -0.681922 7 1 0 0.048962 -1.709508 -1.146845 8 1 0 -0.219357 -0.011574 -1.501851 9 6 0 -1.331027 -0.764377 0.192253 10 1 0 -1.185958 -1.459107 1.029679 11 6 0 -2.566366 -1.192600 -0.600833 12 1 0 -2.430410 -2.202627 -1.005795 13 1 0 -2.754194 -0.506044 -1.431476 14 1 0 -3.445666 -1.195782 0.051253 15 6 0 1.543920 -1.191958 1.276516 16 1 0 1.524222 -2.264530 1.052804 17 1 0 0.798768 -0.981541 2.048618 18 1 0 2.531797 -0.945385 1.679006 19 8 0 1.241008 1.019079 0.516767 20 8 0 0.967854 1.914061 -0.414043 21 8 0 -1.557765 0.460762 0.910720 22 8 0 -1.860983 1.518152 -0.037931 23 1 0 -1.012963 2.010942 -0.045983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093896 0.000000 3 H 1.778254 1.095637 0.000000 4 H 1.778616 1.095195 1.775885 0.000000 5 C 2.173722 1.530038 2.162794 2.172289 0.000000 6 C 2.734880 2.527108 2.811642 3.482022 1.539484 7 H 2.959373 2.681007 2.513943 3.711705 2.132743 8 H 2.490859 2.737965 3.158046 3.718826 2.152422 9 C 4.220771 3.951925 4.235456 4.788642 2.634924 10 H 4.763988 4.254906 4.417350 4.980787 2.867794 11 C 5.146832 5.060262 5.177432 6.020893 3.965865 12 H 5.297548 5.153990 5.036453 6.162930 4.241612 13 H 5.054953 5.201644 5.400665 6.195997 4.274692 14 H 6.148079 6.008672 6.160067 6.912873 4.784490 15 C 3.485541 2.535835 2.810828 2.760098 1.527244 16 H 3.852310 2.858011 2.696429 3.207988 2.160091 17 H 4.321062 3.485782 3.841160 3.725089 2.179612 18 H 3.720637 2.712621 3.061306 2.482002 2.168317 19 O 2.727363 2.439129 3.400634 2.644875 1.503127 20 O 2.617969 2.867548 3.890186 3.174418 2.364479 21 O 4.714965 4.517525 5.079828 5.165912 3.090858 22 O 4.694887 4.829555 5.508972 5.511804 3.669348 23 H 4.168027 4.355406 5.177369 4.911966 3.316500 6 7 8 9 10 6 C 0.000000 7 H 1.098008 0.000000 8 H 1.095200 1.755279 0.000000 9 C 1.536685 2.142621 2.161599 0.000000 10 H 2.173326 2.514952 3.072184 1.097714 0.000000 11 C 2.543715 2.721261 2.777608 1.529190 2.152933 12 H 2.807022 2.531866 3.152069 2.170835 2.498927 13 H 2.797196 3.063825 2.583573 2.174543 3.070013 14 H 3.488749 3.729850 3.771412 2.162797 2.476477 15 C 2.579675 2.894035 3.495966 3.102220 2.754003 16 H 2.815072 2.706085 3.826505 3.338181 2.827422 17 H 2.876552 3.362013 3.818801 2.833598 2.281544 18 H 3.518898 3.838462 4.307981 4.143019 3.808837 19 O 2.486049 3.410831 2.696244 3.146647 3.506373 20 O 2.844602 3.809411 2.510153 3.581407 4.254586 21 O 2.480780 3.394881 2.799096 1.438253 1.959155 22 O 2.940508 3.910929 2.679190 2.354523 3.234118 23 H 2.960527 4.022602 2.615327 2.803626 3.637061 11 12 13 14 15 11 C 0.000000 12 H 1.096646 0.000000 13 H 1.093895 1.778886 0.000000 14 H 1.094712 1.778154 1.775488 0.000000 15 C 4.518727 4.693154 5.126157 5.137826 0.000000 16 H 4.540535 4.458786 5.250596 5.181227 1.095831 17 H 4.288154 4.609564 4.996068 4.695805 1.093466 18 H 5.590174 5.780338 6.148969 6.200189 1.094850 19 O 4.542758 5.116336 4.699286 5.204539 2.357469 20 O 4.709240 5.370800 4.554747 5.419113 3.582903 21 O 2.456761 3.395317 2.802149 2.654617 3.533517 22 O 2.857026 3.886541 2.614797 3.143980 4.545969 23 H 3.603276 4.548028 3.359568 4.026236 4.306416 16 17 18 19 20 16 H 0.000000 17 H 1.778761 0.000000 18 H 1.774114 1.772374 0.000000 19 O 3.339107 2.558246 2.622223 0.000000 20 O 4.463385 3.804970 3.873397 1.319853 0.000000 21 O 4.116558 2.988026 4.392269 2.880980 3.200910 22 O 5.192109 4.204334 5.321034 3.190472 2.881063 23 H 5.091591 4.077337 4.927553 2.526037 2.017050 21 22 23 21 O 0.000000 22 O 1.452568 0.000000 23 H 1.901354 0.980839 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 2.239713 0.145533 -1.866092 2 6 0 2.428827 -0.484709 -0.992227 3 1 0 2.549276 -1.520746 -1.327695 4 1 0 3.365438 -0.163532 -0.524192 5 6 0 1.270827 -0.393432 0.003625 6 6 0 -0.067937 -0.721681 -0.681922 7 1 0 0.048962 -1.709508 -1.146845 8 1 0 -0.219357 -0.011574 -1.501851 9 6 0 -1.331027 -0.764377 0.192253 10 1 0 -1.185958 -1.459107 1.029679 11 6 0 -2.566366 -1.192599 -0.600833 12 1 0 -2.430411 -2.202626 -1.005795 13 1 0 -2.754194 -0.506043 -1.431476 14 1 0 -3.445666 -1.195781 0.051253 15 6 0 1.543920 -1.191958 1.276516 16 1 0 1.524221 -2.264530 1.052804 17 1 0 0.798768 -0.981541 2.048618 18 1 0 2.531797 -0.945386 1.679006 19 8 0 1.241008 1.019079 0.516767 20 8 0 0.967854 1.914061 -0.414043 21 8 0 -1.557765 0.460762 0.910720 22 8 0 -1.860983 1.518153 -0.037931 23 1 0 -1.012963 2.010942 -0.045983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8352536 1.0170104 0.8347495 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 614.8170570281 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 614.8007994157 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.73D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 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) = -537.185611066 A.U. after 19 cycles NFock= 19 Conv=0.96D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.37881 -19.33033 -19.30825 -19.29884 -10.37822 Alpha occ. eigenvalues -- -10.35251 -10.30366 -10.29899 -10.29716 -10.28107 Alpha occ. eigenvalues -- -1.29882 -1.21307 -1.01558 -0.99461 -0.90159 Alpha occ. eigenvalues -- -0.85925 -0.81270 -0.80057 -0.70466 -0.67814 Alpha occ. eigenvalues -- -0.62106 -0.61177 -0.59338 -0.57916 -0.57404 Alpha occ. eigenvalues -- -0.55447 -0.54020 -0.50920 -0.50165 -0.49085 Alpha occ. eigenvalues -- -0.48792 -0.48504 -0.47282 -0.46930 -0.45498 Alpha occ. eigenvalues -- -0.43472 -0.42143 -0.38755 -0.37650 -0.37396 Alpha occ. eigenvalues -- -0.34723 Alpha virt. eigenvalues -- 0.02434 0.03361 0.03402 0.04273 0.05070 Alpha virt. eigenvalues -- 0.05243 0.05723 0.05880 0.06448 0.07499 Alpha virt. eigenvalues -- 0.07539 0.07853 0.09205 0.09740 0.10307 Alpha virt. eigenvalues -- 0.10667 0.10874 0.11076 0.11617 0.12052 Alpha virt. eigenvalues -- 0.12466 0.12751 0.13499 0.13725 0.14083 Alpha virt. eigenvalues -- 0.14410 0.14960 0.15240 0.15356 0.15687 Alpha virt. eigenvalues -- 0.16457 0.16935 0.17283 0.17516 0.18240 Alpha virt. eigenvalues -- 0.18953 0.19518 0.19640 0.20520 0.20641 Alpha virt. eigenvalues -- 0.21366 0.21399 0.22029 0.22212 0.22941 Alpha virt. eigenvalues -- 0.23891 0.24024 0.24335 0.24555 0.24713 Alpha virt. eigenvalues -- 0.25769 0.26311 0.26618 0.27377 0.27507 Alpha virt. eigenvalues -- 0.28030 0.28260 0.29092 0.29201 0.29727 Alpha virt. eigenvalues -- 0.30155 0.30228 0.30721 0.31393 0.31790 Alpha virt. eigenvalues -- 0.32281 0.32863 0.33444 0.33816 0.34064 Alpha virt. eigenvalues -- 0.34412 0.35050 0.35373 0.35967 0.36056 Alpha virt. eigenvalues -- 0.37060 0.37250 0.37524 0.37716 0.38054 Alpha virt. eigenvalues -- 0.39146 0.39221 0.39462 0.39851 0.40272 Alpha virt. eigenvalues -- 0.40918 0.41026 0.41764 0.42485 0.42999 Alpha virt. eigenvalues -- 0.43452 0.43963 0.44207 0.44580 0.44684 Alpha virt. eigenvalues -- 0.45120 0.45941 0.46233 0.46665 0.46921 Alpha virt. eigenvalues -- 0.47242 0.47645 0.48130 0.49004 0.49176 Alpha virt. eigenvalues -- 0.49509 0.49974 0.50757 0.50838 0.51458 Alpha virt. eigenvalues -- 0.51759 0.52346 0.52821 0.52912 0.53232 Alpha virt. eigenvalues -- 0.53822 0.54779 0.55214 0.55868 0.55953 Alpha virt. eigenvalues -- 0.56990 0.57181 0.57526 0.58480 0.59175 Alpha virt. eigenvalues -- 0.59234 0.59388 0.59970 0.60711 0.61602 Alpha virt. eigenvalues -- 0.62135 0.62440 0.63145 0.63871 0.63999 Alpha virt. eigenvalues -- 0.64811 0.65880 0.65949 0.66509 0.67437 Alpha virt. eigenvalues -- 0.68317 0.68902 0.69510 0.70341 0.70832 Alpha virt. eigenvalues -- 0.72061 0.72179 0.73126 0.73543 0.74327 Alpha virt. eigenvalues -- 0.74885 0.75820 0.76163 0.77128 0.77348 Alpha virt. eigenvalues -- 0.77814 0.79079 0.79467 0.79859 0.80257 Alpha virt. eigenvalues -- 0.81097 0.81506 0.81786 0.82351 0.82569 Alpha virt. eigenvalues -- 0.83648 0.84226 0.85026 0.85429 0.85921 Alpha virt. eigenvalues -- 0.86593 0.87558 0.88044 0.88787 0.89066 Alpha virt. eigenvalues -- 0.89516 0.89913 0.90437 0.91131 0.91297 Alpha virt. eigenvalues -- 0.92025 0.92419 0.93258 0.93669 0.93903 Alpha virt. eigenvalues -- 0.95064 0.95756 0.96114 0.96329 0.96890 Alpha virt. eigenvalues -- 0.97413 0.98137 0.98806 0.98979 0.99221 Alpha virt. eigenvalues -- 0.99495 1.00364 1.00983 1.01847 1.02570 Alpha virt. eigenvalues -- 1.03990 1.04297 1.04599 1.05292 1.05880 Alpha virt. eigenvalues -- 1.06521 1.07043 1.07664 1.08702 1.08899 Alpha virt. eigenvalues -- 1.09556 1.10421 1.10706 1.11323 1.11690 Alpha virt. eigenvalues -- 1.12649 1.13177 1.13530 1.14327 1.14969 Alpha virt. eigenvalues -- 1.15049 1.15652 1.16158 1.16612 1.16994 Alpha virt. eigenvalues -- 1.17366 1.18318 1.19432 1.20613 1.21143 Alpha virt. eigenvalues -- 1.21598 1.22470 1.22994 1.23495 1.24560 Alpha virt. eigenvalues -- 1.24662 1.26258 1.26901 1.27239 1.27510 Alpha virt. eigenvalues -- 1.28402 1.29123 1.30092 1.30492 1.30882 Alpha virt. eigenvalues -- 1.31449 1.33189 1.33713 1.34654 1.35368 Alpha virt. eigenvalues -- 1.35694 1.35849 1.36268 1.37271 1.38061 Alpha virt. eigenvalues -- 1.39097 1.39851 1.40413 1.40771 1.41709 Alpha virt. eigenvalues -- 1.42854 1.43687 1.44108 1.44453 1.44699 Alpha virt. eigenvalues -- 1.45449 1.46602 1.47515 1.48184 1.49827 Alpha virt. eigenvalues -- 1.50475 1.51569 1.51638 1.52522 1.52988 Alpha virt. eigenvalues -- 1.53404 1.54208 1.55499 1.55931 1.56229 Alpha virt. eigenvalues -- 1.57174 1.57678 1.58067 1.58549 1.58746 Alpha virt. eigenvalues -- 1.59307 1.60367 1.60643 1.61343 1.62047 Alpha virt. eigenvalues -- 1.62791 1.63472 1.63852 1.64515 1.64976 Alpha virt. eigenvalues -- 1.65190 1.66064 1.67130 1.67792 1.68635 Alpha virt. eigenvalues -- 1.68969 1.69790 1.70174 1.71250 1.72390 Alpha virt. eigenvalues -- 1.72488 1.73559 1.74014 1.74122 1.74394 Alpha virt. eigenvalues -- 1.75791 1.77502 1.77916 1.78174 1.78379 Alpha virt. eigenvalues -- 1.79391 1.79756 1.80683 1.81580 1.81770 Alpha virt. eigenvalues -- 1.82964 1.83235 1.85487 1.85909 1.86605 Alpha virt. eigenvalues -- 1.86807 1.87843 1.88609 1.89363 1.89470 Alpha virt. eigenvalues -- 1.90631 1.91550 1.93178 1.93318 1.94236 Alpha virt. eigenvalues -- 1.95544 1.96250 1.97197 1.97957 1.98606 Alpha virt. eigenvalues -- 1.98815 1.99680 2.00341 2.02257 2.02668 Alpha virt. eigenvalues -- 2.03650 2.03984 2.05557 2.06268 2.07138 Alpha virt. eigenvalues -- 2.07599 2.08551 2.09772 2.10342 2.11748 Alpha virt. eigenvalues -- 2.12617 2.12809 2.14048 2.15666 2.15991 Alpha virt. eigenvalues -- 2.16798 2.17752 2.18105 2.18598 2.19957 Alpha virt. eigenvalues -- 2.20441 2.21696 2.22973 2.23213 2.23996 Alpha virt. eigenvalues -- 2.24898 2.25858 2.26847 2.27229 2.27419 Alpha virt. eigenvalues -- 2.29257 2.31113 2.31906 2.32592 2.34146 Alpha virt. eigenvalues -- 2.34761 2.36299 2.37813 2.38302 2.39318 Alpha virt. eigenvalues -- 2.40146 2.41401 2.43088 2.44308 2.44689 Alpha virt. eigenvalues -- 2.45754 2.47417 2.48747 2.50602 2.52021 Alpha virt. eigenvalues -- 2.52149 2.55329 2.56756 2.58093 2.58621 Alpha virt. eigenvalues -- 2.59514 2.62033 2.63417 2.64682 2.65769 Alpha virt. eigenvalues -- 2.66227 2.67946 2.69570 2.70872 2.71301 Alpha virt. eigenvalues -- 2.73002 2.73947 2.75018 2.77329 2.79977 Alpha virt. eigenvalues -- 2.80832 2.84269 2.87918 2.89211 2.90625 Alpha virt. eigenvalues -- 2.91775 2.92151 2.93530 2.96275 2.97726 Alpha virt. eigenvalues -- 2.99580 3.00974 3.01378 3.04181 3.04322 Alpha virt. eigenvalues -- 3.05938 3.07815 3.12121 3.14499 3.17201 Alpha virt. eigenvalues -- 3.18648 3.18970 3.20672 3.21737 3.23477 Alpha virt. eigenvalues -- 3.24025 3.25591 3.27869 3.29688 3.31631 Alpha virt. eigenvalues -- 3.31906 3.32854 3.35530 3.36518 3.37735 Alpha virt. eigenvalues -- 3.39174 3.40151 3.41561 3.43299 3.44023 Alpha virt. eigenvalues -- 3.44788 3.45098 3.47046 3.48339 3.49635 Alpha virt. eigenvalues -- 3.49724 3.50735 3.52532 3.53059 3.53939 Alpha virt. eigenvalues -- 3.54745 3.55068 3.56582 3.57675 3.58854 Alpha virt. eigenvalues -- 3.60057 3.60931 3.61727 3.63739 3.64183 Alpha virt. eigenvalues -- 3.64406 3.65930 3.67257 3.67634 3.69030 Alpha virt. eigenvalues -- 3.70510 3.71209 3.72364 3.74281 3.75061 Alpha virt. eigenvalues -- 3.75733 3.76244 3.76908 3.77760 3.79328 Alpha virt. eigenvalues -- 3.81110 3.83486 3.84440 3.84974 3.85255 Alpha virt. eigenvalues -- 3.85949 3.87161 3.88435 3.89472 3.89988 Alpha virt. eigenvalues -- 3.91258 3.93056 3.93557 3.95191 3.95892 Alpha virt. eigenvalues -- 3.96657 3.97443 3.99617 4.00432 4.01250 Alpha virt. eigenvalues -- 4.02357 4.02919 4.04102 4.06273 4.06742 Alpha virt. eigenvalues -- 4.07016 4.08494 4.09412 4.09948 4.10763 Alpha virt. eigenvalues -- 4.11495 4.12937 4.13891 4.15339 4.16301 Alpha virt. eigenvalues -- 4.17568 4.20257 4.21071 4.21515 4.23702 Alpha virt. eigenvalues -- 4.24690 4.26706 4.28623 4.28880 4.31999 Alpha virt. eigenvalues -- 4.32759 4.35673 4.35703 4.37517 4.39312 Alpha virt. eigenvalues -- 4.40430 4.41543 4.42897 4.43845 4.44806 Alpha virt. eigenvalues -- 4.46231 4.48319 4.48922 4.49830 4.51570 Alpha virt. eigenvalues -- 4.52304 4.52487 4.53581 4.55810 4.57631 Alpha virt. eigenvalues -- 4.58383 4.59910 4.60344 4.61552 4.63297 Alpha virt. eigenvalues -- 4.63911 4.65306 4.66913 4.68429 4.69498 Alpha virt. eigenvalues -- 4.70821 4.72999 4.74585 4.75022 4.76481 Alpha virt. eigenvalues -- 4.76811 4.79466 4.80916 4.81101 4.83238 Alpha virt. eigenvalues -- 4.84558 4.85481 4.86000 4.86849 4.88299 Alpha virt. eigenvalues -- 4.88815 4.90985 4.94095 4.95076 4.97448 Alpha virt. eigenvalues -- 4.98984 5.00099 5.01538 5.02707 5.05568 Alpha virt. eigenvalues -- 5.06602 5.07864 5.08577 5.10309 5.12206 Alpha virt. eigenvalues -- 5.13202 5.14195 5.15227 5.16164 5.17235 Alpha virt. eigenvalues -- 5.19293 5.19843 5.21204 5.21449 5.23163 Alpha virt. eigenvalues -- 5.24087 5.25006 5.25880 5.26311 5.30741 Alpha virt. eigenvalues -- 5.31590 5.32381 5.35157 5.36176 5.37083 Alpha virt. eigenvalues -- 5.40044 5.40673 5.41772 5.43344 5.44416 Alpha virt. eigenvalues -- 5.47858 5.49437 5.53008 5.54641 5.56542 Alpha virt. eigenvalues -- 5.57594 5.59923 5.60627 5.62726 5.64311 Alpha virt. eigenvalues -- 5.66264 5.67360 5.76137 5.77997 5.81040 Alpha virt. eigenvalues -- 5.84287 5.86385 5.87227 5.88393 5.88801 Alpha virt. eigenvalues -- 5.90822 5.93829 5.95682 5.97004 5.99569 Alpha virt. eigenvalues -- 6.01177 6.03714 6.08051 6.09854 6.11357 Alpha virt. eigenvalues -- 6.11765 6.20646 6.25531 6.27444 6.32420 Alpha virt. eigenvalues -- 6.37677 6.39006 6.40277 6.44573 6.47883 Alpha virt. eigenvalues -- 6.53005 6.54276 6.55318 6.56361 6.58067 Alpha virt. eigenvalues -- 6.60241 6.62733 6.64131 6.64755 6.66670 Alpha virt. eigenvalues -- 6.67356 6.70075 6.72435 6.75225 6.76902 Alpha virt. eigenvalues -- 6.79303 6.81678 6.82432 6.86215 6.87540 Alpha virt. eigenvalues -- 6.92178 6.94305 6.97412 7.01130 7.02415 Alpha virt. eigenvalues -- 7.04299 7.04828 7.06599 7.11960 7.13256 Alpha virt. eigenvalues -- 7.17686 7.21799 7.23012 7.25043 7.28370 Alpha virt. eigenvalues -- 7.33719 7.39681 7.42048 7.48650 7.51128 Alpha virt. eigenvalues -- 7.63697 7.72572 7.79889 7.84238 7.98730 Alpha virt. eigenvalues -- 8.18879 8.37056 8.41988 13.85505 15.21562 Alpha virt. eigenvalues -- 15.45467 15.82348 17.25238 17.58306 17.69047 Alpha virt. eigenvalues -- 17.96826 18.48431 19.65771 Beta occ. eigenvalues -- -19.36900 -19.31458 -19.30803 -19.29843 -10.37857 Beta occ. eigenvalues -- -10.35252 -10.30349 -10.29899 -10.29693 -10.28105 Beta occ. eigenvalues -- -1.26985 -1.21225 -1.01232 -0.97455 -0.88702 Beta occ. eigenvalues -- -0.85364 -0.81174 -0.79982 -0.70306 -0.67012 Beta occ. eigenvalues -- -0.61045 -0.59867 -0.58570 -0.57121 -0.56140 Beta occ. eigenvalues -- -0.54904 -0.51369 -0.50524 -0.49812 -0.49021 Beta occ. eigenvalues -- -0.48398 -0.47704 -0.46914 -0.46677 -0.44980 Beta occ. eigenvalues -- -0.42893 -0.41784 -0.37853 -0.35765 -0.35304 Beta virt. eigenvalues -- -0.04848 0.02436 0.03367 0.03416 0.04286 Beta virt. eigenvalues -- 0.05077 0.05253 0.05724 0.05900 0.06444 Beta virt. eigenvalues -- 0.07511 0.07542 0.07900 0.09230 0.09789 Beta virt. eigenvalues -- 0.10319 0.10696 0.10887 0.11132 0.11620 Beta virt. eigenvalues -- 0.12181 0.12527 0.12817 0.13526 0.13781 Beta virt. eigenvalues -- 0.14125 0.14468 0.14984 0.15249 0.15425 Beta virt. eigenvalues -- 0.15726 0.16473 0.17049 0.17507 0.17723 Beta virt. eigenvalues -- 0.18327 0.19009 0.19552 0.19668 0.20582 Beta virt. eigenvalues -- 0.20744 0.21384 0.21764 0.22155 0.22549 Beta virt. eigenvalues -- 0.23005 0.23954 0.24069 0.24357 0.24567 Beta virt. eigenvalues -- 0.24781 0.25796 0.26413 0.26834 0.27434 Beta virt. eigenvalues -- 0.27836 0.28139 0.28326 0.29200 0.29311 Beta virt. eigenvalues -- 0.29749 0.30225 0.30289 0.30763 0.31411 Beta virt. eigenvalues -- 0.31828 0.32337 0.32891 0.33466 0.33838 Beta virt. eigenvalues -- 0.34117 0.34441 0.35117 0.35400 0.36049 Beta virt. eigenvalues -- 0.36116 0.37066 0.37269 0.37586 0.37794 Beta virt. eigenvalues -- 0.38077 0.39164 0.39248 0.39495 0.39876 Beta virt. eigenvalues -- 0.40282 0.40981 0.41038 0.41777 0.42531 Beta virt. eigenvalues -- 0.43028 0.43456 0.44020 0.44236 0.44628 Beta virt. eigenvalues -- 0.44737 0.45154 0.45978 0.46258 0.46745 Beta virt. eigenvalues -- 0.46935 0.47272 0.47660 0.48147 0.49034 Beta virt. eigenvalues -- 0.49199 0.49524 0.50016 0.50786 0.50874 Beta virt. eigenvalues -- 0.51513 0.51766 0.52405 0.52849 0.52933 Beta virt. eigenvalues -- 0.53241 0.53847 0.54792 0.55246 0.55883 Beta virt. eigenvalues -- 0.55969 0.57013 0.57199 0.57579 0.58504 Beta virt. eigenvalues -- 0.59190 0.59285 0.59488 0.60033 0.60757 Beta virt. eigenvalues -- 0.61635 0.62173 0.62470 0.63164 0.63916 Beta virt. eigenvalues -- 0.64038 0.64941 0.65995 0.66027 0.66541 Beta virt. eigenvalues -- 0.67473 0.68353 0.68920 0.69526 0.70396 Beta virt. eigenvalues -- 0.70882 0.72094 0.72249 0.73186 0.73621 Beta virt. eigenvalues -- 0.74355 0.74893 0.75839 0.76229 0.77146 Beta virt. eigenvalues -- 0.77383 0.77870 0.79108 0.79477 0.79954 Beta virt. eigenvalues -- 0.80327 0.81121 0.81522 0.81872 0.82395 Beta virt. eigenvalues -- 0.82618 0.83707 0.84267 0.85087 0.85457 Beta virt. eigenvalues -- 0.85993 0.86686 0.87620 0.88108 0.88833 Beta virt. eigenvalues -- 0.89102 0.89577 0.89988 0.90502 0.91168 Beta virt. eigenvalues -- 0.91331 0.92102 0.92483 0.93373 0.93731 Beta virt. eigenvalues -- 0.94004 0.95133 0.95864 0.96151 0.96408 Beta virt. eigenvalues -- 0.97054 0.97552 0.98159 0.98938 0.99020 Beta virt. eigenvalues -- 0.99318 0.99581 1.00407 1.01164 1.01871 Beta virt. eigenvalues -- 1.02664 1.04041 1.04310 1.04634 1.05354 Beta virt. eigenvalues -- 1.06028 1.06615 1.07213 1.07735 1.08740 Beta virt. eigenvalues -- 1.08944 1.09650 1.10472 1.10796 1.11346 Beta virt. eigenvalues -- 1.11815 1.12688 1.13212 1.13601 1.14388 Beta virt. eigenvalues -- 1.15008 1.15178 1.15694 1.16209 1.16670 Beta virt. eigenvalues -- 1.17097 1.17414 1.18397 1.19504 1.20620 Beta virt. eigenvalues -- 1.21211 1.21651 1.22499 1.23039 1.23506 Beta virt. eigenvalues -- 1.24588 1.24732 1.26261 1.26945 1.27312 Beta virt. eigenvalues -- 1.27698 1.28463 1.29155 1.30161 1.30508 Beta virt. eigenvalues -- 1.30977 1.31508 1.33218 1.33829 1.34728 Beta virt. eigenvalues -- 1.35442 1.35807 1.35913 1.36289 1.37305 Beta virt. eigenvalues -- 1.38097 1.39184 1.39941 1.40450 1.40840 Beta virt. eigenvalues -- 1.41747 1.42857 1.43761 1.44164 1.44525 Beta virt. eigenvalues -- 1.44929 1.45568 1.46647 1.47640 1.48205 Beta virt. eigenvalues -- 1.50029 1.50525 1.51699 1.51819 1.52667 Beta virt. eigenvalues -- 1.53109 1.53467 1.54294 1.55724 1.55962 Beta virt. eigenvalues -- 1.56311 1.57229 1.57722 1.58127 1.58603 Beta virt. eigenvalues -- 1.58834 1.59357 1.60417 1.60686 1.61376 Beta virt. eigenvalues -- 1.62082 1.62810 1.63530 1.63900 1.64537 Beta virt. eigenvalues -- 1.65006 1.65209 1.66099 1.67232 1.67816 Beta virt. eigenvalues -- 1.68717 1.68997 1.69849 1.70222 1.71298 Beta virt. eigenvalues -- 1.72494 1.72538 1.73630 1.74091 1.74145 Beta virt. eigenvalues -- 1.74449 1.75879 1.77551 1.78039 1.78265 Beta virt. eigenvalues -- 1.78440 1.79404 1.79828 1.80810 1.81622 Beta virt. eigenvalues -- 1.81818 1.83031 1.83318 1.85674 1.85992 Beta virt. eigenvalues -- 1.86715 1.86847 1.87887 1.88665 1.89424 Beta virt. eigenvalues -- 1.89586 1.90676 1.91706 1.93277 1.93429 Beta virt. eigenvalues -- 1.94321 1.95632 1.96376 1.97466 1.98090 Beta virt. eigenvalues -- 1.98666 1.98982 1.99801 2.00484 2.02307 Beta virt. eigenvalues -- 2.02792 2.03762 2.04093 2.05783 2.06460 Beta virt. eigenvalues -- 2.07250 2.07680 2.08637 2.09878 2.10587 Beta virt. eigenvalues -- 2.11873 2.12737 2.12916 2.14127 2.15994 Beta virt. eigenvalues -- 2.16264 2.17038 2.17840 2.18379 2.18642 Beta virt. eigenvalues -- 2.20248 2.20548 2.21967 2.23168 2.23395 Beta virt. eigenvalues -- 2.24399 2.25144 2.25975 2.27107 2.27498 Beta virt. eigenvalues -- 2.27847 2.29486 2.31396 2.32285 2.32822 Beta virt. eigenvalues -- 2.34484 2.34974 2.36430 2.38116 2.38710 Beta virt. eigenvalues -- 2.39521 2.40380 2.41715 2.43268 2.44545 Beta virt. eigenvalues -- 2.44947 2.45953 2.47695 2.49055 2.50822 Beta virt. eigenvalues -- 2.52318 2.52432 2.55646 2.57083 2.58290 Beta virt. eigenvalues -- 2.58775 2.59749 2.62272 2.63700 2.64951 Beta virt. eigenvalues -- 2.66273 2.66670 2.68270 2.70068 2.71122 Beta virt. eigenvalues -- 2.71670 2.73297 2.74035 2.75430 2.77593 Beta virt. eigenvalues -- 2.80234 2.81157 2.84516 2.88255 2.89605 Beta virt. eigenvalues -- 2.90773 2.91945 2.92426 2.93884 2.96494 Beta virt. eigenvalues -- 2.97949 2.99663 3.01375 3.01574 3.04394 Beta virt. eigenvalues -- 3.04550 3.06155 3.08073 3.12304 3.14651 Beta virt. eigenvalues -- 3.17289 3.18821 3.19196 3.20828 3.21897 Beta virt. eigenvalues -- 3.23656 3.24113 3.25984 3.28382 3.29830 Beta virt. eigenvalues -- 3.31742 3.32106 3.32997 3.35684 3.36713 Beta virt. eigenvalues -- 3.37804 3.39652 3.40295 3.41899 3.43372 Beta virt. eigenvalues -- 3.44074 3.44919 3.45225 3.47121 3.48424 Beta virt. eigenvalues -- 3.49712 3.49843 3.50821 3.52566 3.53113 Beta virt. eigenvalues -- 3.54000 3.54804 3.55115 3.56685 3.57723 Beta virt. eigenvalues -- 3.58890 3.60121 3.61028 3.61762 3.63817 Beta virt. eigenvalues -- 3.64275 3.64475 3.65993 3.67297 3.67669 Beta virt. eigenvalues -- 3.69121 3.70596 3.71253 3.72400 3.74365 Beta virt. eigenvalues -- 3.75158 3.75837 3.76267 3.76957 3.77827 Beta virt. eigenvalues -- 3.79387 3.81206 3.83582 3.84483 3.85002 Beta virt. eigenvalues -- 3.85306 3.85970 3.87201 3.88483 3.89529 Beta virt. eigenvalues -- 3.90082 3.91334 3.93090 3.93643 3.95232 Beta virt. eigenvalues -- 3.95968 3.96720 3.97515 3.99704 4.00511 Beta virt. eigenvalues -- 4.01334 4.02386 4.02934 4.04142 4.06317 Beta virt. eigenvalues -- 4.06790 4.07056 4.08533 4.09437 4.09980 Beta virt. eigenvalues -- 4.10837 4.11554 4.13012 4.13972 4.15390 Beta virt. eigenvalues -- 4.16359 4.17611 4.20298 4.21110 4.21588 Beta virt. eigenvalues -- 4.23776 4.24774 4.26766 4.28665 4.28905 Beta virt. eigenvalues -- 4.32055 4.32835 4.35762 4.35943 4.37569 Beta virt. eigenvalues -- 4.39429 4.40614 4.41796 4.42982 4.43913 Beta virt. eigenvalues -- 4.44905 4.46405 4.48610 4.48963 4.49949 Beta virt. eigenvalues -- 4.51680 4.52398 4.52653 4.53614 4.55957 Beta virt. eigenvalues -- 4.57688 4.58446 4.59941 4.60673 4.61574 Beta virt. eigenvalues -- 4.63754 4.63986 4.65483 4.67219 4.68626 Beta virt. eigenvalues -- 4.69804 4.70942 4.73095 4.74641 4.75132 Beta virt. eigenvalues -- 4.76564 4.76881 4.79605 4.81103 4.82114 Beta virt. eigenvalues -- 4.83453 4.84823 4.85744 4.86217 4.87936 Beta virt. eigenvalues -- 4.88488 4.89081 4.91175 4.94305 4.95313 Beta virt. eigenvalues -- 4.97628 4.99074 5.00264 5.01634 5.02750 Beta virt. eigenvalues -- 5.05676 5.06627 5.07924 5.08616 5.10416 Beta virt. eigenvalues -- 5.12233 5.13335 5.14361 5.15425 5.16189 Beta virt. eigenvalues -- 5.17322 5.19478 5.20005 5.21320 5.21489 Beta virt. eigenvalues -- 5.23271 5.24177 5.25040 5.25956 5.26419 Beta virt. eigenvalues -- 5.30803 5.31707 5.32444 5.35193 5.36233 Beta virt. eigenvalues -- 5.37106 5.40090 5.40800 5.41838 5.43410 Beta virt. eigenvalues -- 5.44491 5.47917 5.49473 5.53051 5.54789 Beta virt. eigenvalues -- 5.56594 5.57648 5.59980 5.60709 5.62815 Beta virt. eigenvalues -- 5.64379 5.66290 5.67383 5.76288 5.78918 Beta virt. eigenvalues -- 5.81112 5.84346 5.86412 5.87269 5.88485 Beta virt. eigenvalues -- 5.88860 5.90859 5.94121 5.95752 5.97280 Beta virt. eigenvalues -- 5.99777 6.01261 6.03830 6.08937 6.10456 Beta virt. eigenvalues -- 6.11670 6.13198 6.21005 6.26779 6.27877 Beta virt. eigenvalues -- 6.33774 6.39021 6.39828 6.42419 6.45532 Beta virt. eigenvalues -- 6.48836 6.53253 6.55008 6.55596 6.56837 Beta virt. eigenvalues -- 6.58840 6.61128 6.63579 6.64695 6.65931 Beta virt. eigenvalues -- 6.67283 6.69291 6.70823 6.74145 6.76148 Beta virt. eigenvalues -- 6.77637 6.80139 6.82486 6.82978 6.89364 Beta virt. eigenvalues -- 6.90389 6.93171 6.97212 6.97778 7.01385 Beta virt. eigenvalues -- 7.03053 7.04608 7.06699 7.10449 7.12318 Beta virt. eigenvalues -- 7.14317 7.20010 7.23020 7.23787 7.27257 Beta virt. eigenvalues -- 7.28892 7.36552 7.40289 7.43422 7.49987 Beta virt. eigenvalues -- 7.52994 7.63855 7.72734 7.80582 7.84875 Beta virt. eigenvalues -- 8.00122 8.19009 8.37099 8.43013 13.87956 Beta virt. eigenvalues -- 15.21622 15.45504 15.83770 17.25241 17.58343 Beta virt. eigenvalues -- 17.69058 17.96858 18.48440 19.65801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.395702 0.483852 0.002444 -0.014653 -0.114301 -0.034731 2 C 0.483852 7.021297 0.435285 0.438712 -0.551813 0.043826 3 H 0.002444 0.435285 0.373719 -0.004841 0.015545 -0.027170 4 H -0.014653 0.438712 -0.004841 0.429537 -0.051203 0.006282 5 C -0.114301 -0.551813 0.015545 -0.051203 7.008989 -0.523045 6 C -0.034731 0.043826 -0.027170 0.006282 -0.523045 6.623903 7 H 0.005299 -0.032309 -0.006247 -0.006595 -0.190498 0.130242 8 H -0.043399 -0.150467 -0.009394 -0.004983 -0.139033 0.478577 9 C 0.005376 -0.032734 0.005477 -0.005551 0.175982 -0.158212 10 H 0.001765 -0.000657 -0.000138 -0.001451 -0.006449 -0.105088 11 C -0.000834 -0.008927 -0.000757 0.001486 -0.008924 0.132322 12 H 0.000022 0.001218 0.000340 0.000162 -0.001252 -0.012278 13 H 0.000096 -0.001556 -0.000100 0.000020 0.008820 -0.016821 14 H -0.000047 0.000648 0.000049 0.000052 -0.000459 0.005023 15 C 0.013561 -0.138459 -0.016915 -0.025603 -0.836098 -0.096421 16 H -0.004312 -0.029010 -0.007351 0.004796 -0.056018 0.026222 17 H 0.001129 0.016511 0.003696 -0.002936 -0.017223 -0.060280 18 H 0.002291 -0.049276 -0.004909 -0.020848 -0.155328 0.015004 19 O 0.013319 0.022699 -0.010965 -0.011810 -0.341402 0.077429 20 O 0.026085 0.017796 -0.003016 0.006437 -0.055331 -0.082524 21 O 0.000547 0.013295 0.000657 0.001158 -0.034418 0.025469 22 O 0.001762 0.000328 0.000122 -0.000543 0.017366 -0.044495 23 H 0.000788 0.000952 -0.000243 0.000031 -0.005518 -0.003164 7 8 9 10 11 12 1 H 0.005299 -0.043399 0.005376 0.001765 -0.000834 0.000022 2 C -0.032309 -0.150467 -0.032734 -0.000657 -0.008927 0.001218 3 H -0.006247 -0.009394 0.005477 -0.000138 -0.000757 0.000340 4 H -0.006595 -0.004983 -0.005551 -0.001451 0.001486 0.000162 5 C -0.190498 -0.139033 0.175982 -0.006449 -0.008924 -0.001252 6 C 0.130242 0.478577 -0.158212 -0.105088 0.132322 -0.012278 7 H 0.817105 -0.104020 -0.074906 0.024377 -0.062745 -0.018971 8 H -0.104020 0.822878 -0.059221 0.006150 -0.043861 -0.004239 9 C -0.074906 -0.059221 6.088034 0.286911 -0.427026 -0.006307 10 H 0.024377 0.006150 0.286911 0.650624 -0.152752 -0.007228 11 C -0.062745 -0.043861 -0.427026 -0.152752 6.555486 0.413021 12 H -0.018971 -0.004239 -0.006307 -0.007228 0.413021 0.382167 13 H 0.002647 -0.025237 -0.045912 0.004472 0.425508 -0.006822 14 H -0.002026 -0.000492 0.004924 -0.022862 0.411800 -0.003482 15 C 0.047395 0.037457 -0.075445 0.020227 -0.015628 0.002494 16 H -0.006874 0.013341 -0.018775 0.002048 0.003594 -0.000004 17 H 0.001530 -0.002227 0.013881 -0.065613 -0.000795 0.001212 18 H 0.007056 0.003001 0.008086 0.012532 -0.002845 -0.000314 19 O 0.001967 0.012598 0.042476 -0.002211 0.003364 0.000058 20 O 0.014025 -0.057880 0.017145 0.001786 -0.001929 0.000574 21 O -0.008391 0.005298 -0.274849 0.053896 0.016526 -0.005679 22 O 0.008726 -0.030403 -0.061712 0.001210 0.009159 0.004586 23 H 0.005433 0.001988 0.008959 -0.002547 -0.000581 -0.000756 13 14 15 16 17 18 1 H 0.000096 -0.000047 0.013561 -0.004312 0.001129 0.002291 2 C -0.001556 0.000648 -0.138459 -0.029010 0.016511 -0.049276 3 H -0.000100 0.000049 -0.016915 -0.007351 0.003696 -0.004909 4 H 0.000020 0.000052 -0.025603 0.004796 -0.002936 -0.020848 5 C 0.008820 -0.000459 -0.836098 -0.056018 -0.017223 -0.155328 6 C -0.016821 0.005023 -0.096421 0.026222 -0.060280 0.015004 7 H 0.002647 -0.002026 0.047395 -0.006874 0.001530 0.007056 8 H -0.025237 -0.000492 0.037457 0.013341 -0.002227 0.003001 9 C -0.045912 0.004924 -0.075445 -0.018775 0.013881 0.008086 10 H 0.004472 -0.022862 0.020227 0.002048 -0.065613 0.012532 11 C 0.425508 0.411800 -0.015628 0.003594 -0.000795 -0.002845 12 H -0.006822 -0.003482 0.002494 -0.000004 0.001212 -0.000314 13 H 0.382063 -0.009629 -0.004001 -0.000248 -0.001062 -0.000120 14 H -0.009629 0.373733 -0.000395 0.000164 0.000327 -0.000120 15 C -0.004001 -0.000395 6.977222 0.391825 0.357582 0.546008 16 H -0.000248 0.000164 0.391825 0.392207 -0.030612 0.003018 17 H -0.001062 0.000327 0.357582 -0.030612 0.464379 -0.029569 18 H -0.000120 -0.000120 0.546008 0.003018 -0.029569 0.464779 19 O 0.000507 0.000468 0.072600 -0.002327 0.031005 0.025098 20 O 0.000154 -0.000563 0.024490 0.000167 -0.005487 -0.002368 21 O 0.011423 -0.022291 0.025650 0.001744 0.008343 -0.001546 22 O 0.012969 -0.000334 0.001117 -0.000621 -0.000930 0.000572 23 H -0.001765 0.000386 0.000513 -0.000293 0.000031 0.000043 19 20 21 22 23 1 H 0.013319 0.026085 0.000547 0.001762 0.000788 2 C 0.022699 0.017796 0.013295 0.000328 0.000952 3 H -0.010965 -0.003016 0.000657 0.000122 -0.000243 4 H -0.011810 0.006437 0.001158 -0.000543 0.000031 5 C -0.341402 -0.055331 -0.034418 0.017366 -0.005518 6 C 0.077429 -0.082524 0.025469 -0.044495 -0.003164 7 H 0.001967 0.014025 -0.008391 0.008726 0.005433 8 H 0.012598 -0.057880 0.005298 -0.030403 0.001988 9 C 0.042476 0.017145 -0.274849 -0.061712 0.008959 10 H -0.002211 0.001786 0.053896 0.001210 -0.002547 11 C 0.003364 -0.001929 0.016526 0.009159 -0.000581 12 H 0.000058 0.000574 -0.005679 0.004586 -0.000756 13 H 0.000507 0.000154 0.011423 0.012969 -0.001765 14 H 0.000468 -0.000563 -0.022291 -0.000334 0.000386 15 C 0.072600 0.024490 0.025650 0.001117 0.000513 16 H -0.002327 0.000167 0.001744 -0.000621 -0.000293 17 H 0.031005 -0.005487 0.008343 -0.000930 0.000031 18 H 0.025098 -0.002368 -0.001546 0.000572 0.000043 19 O 8.643271 -0.272557 -0.024565 0.005370 -0.004508 20 O -0.272557 8.827986 0.011981 -0.017013 -0.000078 21 O -0.024565 0.011981 8.841304 -0.158463 0.028467 22 O 0.005370 -0.017013 -0.158463 8.514996 0.171022 23 H -0.004508 -0.000078 0.028467 0.171022 0.531638 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001010 -0.001271 -0.000948 0.002178 -0.011213 0.004666 2 C -0.001271 0.000592 0.003540 0.003428 -0.006489 0.010301 3 H -0.000948 0.003540 0.001133 -0.003868 0.011226 -0.003431 4 H 0.002178 0.003428 -0.003868 0.005272 -0.014341 0.001455 5 C -0.011213 -0.006489 0.011226 -0.014341 -0.010616 0.023433 6 C 0.004666 0.010301 -0.003431 0.001455 0.023433 0.009370 7 H 0.005663 0.010075 -0.006234 0.001805 -0.032702 -0.015583 8 H -0.003104 -0.003404 0.002231 -0.000921 0.016727 -0.000503 9 C -0.000436 0.001190 0.000483 -0.000300 0.009443 -0.001077 10 H 0.000039 -0.000085 -0.000122 0.000030 -0.004128 0.003660 11 C -0.000328 -0.000594 0.000205 -0.000069 0.011463 -0.007289 12 H -0.000061 -0.000142 0.000043 -0.000018 -0.000352 0.001560 13 H 0.000052 0.000099 -0.000048 0.000013 0.000464 -0.000618 14 H -0.000032 -0.000058 0.000013 0.000000 0.001611 -0.002227 15 C 0.002455 0.004978 -0.003500 0.002997 -0.020274 -0.005713 16 H 0.000001 -0.001310 0.000321 -0.000238 0.004508 -0.003142 17 H 0.000144 0.001794 -0.000116 0.000053 0.000699 0.000446 18 H 0.000081 0.000565 -0.000126 0.000034 0.000094 0.000556 19 O 0.003771 -0.009638 -0.002721 0.006667 -0.020925 0.005034 20 O -0.006355 -0.013987 0.002321 -0.003011 0.049626 -0.021125 21 O 0.000280 0.000676 -0.000155 0.000147 -0.009071 0.000423 22 O -0.000041 -0.000345 0.000017 -0.000042 0.000466 0.001034 23 H -0.000200 -0.000461 0.000047 -0.000017 0.000495 0.001101 7 8 9 10 11 12 1 H 0.005663 -0.003104 -0.000436 0.000039 -0.000328 -0.000061 2 C 0.010075 -0.003404 0.001190 -0.000085 -0.000594 -0.000142 3 H -0.006234 0.002231 0.000483 -0.000122 0.000205 0.000043 4 H 0.001805 -0.000921 -0.000300 0.000030 -0.000069 -0.000018 5 C -0.032702 0.016727 0.009443 -0.004128 0.011463 -0.000352 6 C -0.015583 -0.000503 -0.001077 0.003660 -0.007289 0.001560 7 H 0.077062 -0.028380 -0.013966 0.005646 -0.013939 -0.001446 8 H -0.028380 0.013560 0.003906 -0.001562 0.006294 0.000832 9 C -0.013966 0.003906 0.008869 -0.004637 0.002504 -0.000942 10 H 0.005646 -0.001562 -0.004637 0.001010 -0.001224 0.000032 11 C -0.013939 0.006294 0.002504 -0.001224 0.006340 0.001048 12 H -0.001446 0.000832 -0.000942 0.000032 0.001048 -0.000810 13 H -0.000614 0.000674 0.000399 0.000062 -0.000376 0.000197 14 H -0.001369 0.000443 -0.000521 -0.000349 0.002573 0.000181 15 C 0.008246 -0.003705 -0.005084 0.001764 -0.002434 0.000007 16 H -0.000673 -0.000191 0.001454 -0.000401 0.000172 0.000050 17 H -0.001979 0.000499 0.000413 -0.000746 0.000060 0.000037 18 H 0.000631 -0.000118 -0.000562 0.000011 -0.000040 -0.000018 19 O -0.002937 0.003006 -0.003089 -0.002034 0.001097 0.000016 20 O 0.005126 -0.003280 -0.000035 0.001534 -0.003608 -0.000109 21 O 0.003681 -0.002490 -0.000364 0.000620 -0.000498 0.000010 22 O 0.000536 -0.000471 0.000901 0.000615 -0.001551 -0.000050 23 H -0.001071 0.001358 -0.000098 -0.000513 0.000710 0.000031 13 14 15 16 17 18 1 H 0.000052 -0.000032 0.002455 0.000001 0.000144 0.000081 2 C 0.000099 -0.000058 0.004978 -0.001310 0.001794 0.000565 3 H -0.000048 0.000013 -0.003500 0.000321 -0.000116 -0.000126 4 H 0.000013 0.000000 0.002997 -0.000238 0.000053 0.000034 5 C 0.000464 0.001611 -0.020274 0.004508 0.000699 0.000094 6 C -0.000618 -0.002227 -0.005713 -0.003142 0.000446 0.000556 7 H -0.000614 -0.001369 0.008246 -0.000673 -0.001979 0.000631 8 H 0.000674 0.000443 -0.003705 -0.000191 0.000499 -0.000118 9 C 0.000399 -0.000521 -0.005084 0.001454 0.000413 -0.000562 10 H 0.000062 -0.000349 0.001764 -0.000401 -0.000746 0.000011 11 C -0.000376 0.002573 -0.002434 0.000172 0.000060 -0.000040 12 H 0.000197 0.000181 0.000007 0.000050 0.000037 -0.000018 13 H -0.000102 0.000035 -0.000054 0.000001 -0.000053 0.000009 14 H 0.000035 0.000932 -0.000388 -0.000020 -0.000002 0.000003 15 C -0.000054 -0.000388 0.019175 -0.002154 -0.000578 -0.000973 16 H 0.000001 -0.000020 -0.002154 -0.000996 0.002249 0.000581 17 H -0.000053 -0.000002 -0.000578 0.002249 -0.002222 -0.000680 18 H 0.000009 0.000003 -0.000973 0.000581 -0.000680 -0.000989 19 O 0.000006 0.000188 0.004516 0.000085 -0.000138 0.001146 20 O -0.000290 -0.000351 0.002308 -0.000063 -0.000323 0.000249 21 O -0.000053 0.000225 0.003416 -0.000278 0.000081 0.000183 22 O -0.000019 -0.000847 -0.000093 -0.000002 -0.000024 0.000000 23 H -0.000009 0.000154 -0.000517 0.000022 0.000006 -0.000026 19 20 21 22 23 1 H 0.003771 -0.006355 0.000280 -0.000041 -0.000200 2 C -0.009638 -0.013987 0.000676 -0.000345 -0.000461 3 H -0.002721 0.002321 -0.000155 0.000017 0.000047 4 H 0.006667 -0.003011 0.000147 -0.000042 -0.000017 5 C -0.020925 0.049626 -0.009071 0.000466 0.000495 6 C 0.005034 -0.021125 0.000423 0.001034 0.001101 7 H -0.002937 0.005126 0.003681 0.000536 -0.001071 8 H 0.003006 -0.003280 -0.002490 -0.000471 0.001358 9 C -0.003089 -0.000035 -0.000364 0.000901 -0.000098 10 H -0.002034 0.001534 0.000620 0.000615 -0.000513 11 C 0.001097 -0.003608 -0.000498 -0.001551 0.000710 12 H 0.000016 -0.000109 0.000010 -0.000050 0.000031 13 H 0.000006 -0.000290 -0.000053 -0.000019 -0.000009 14 H 0.000188 -0.000351 0.000225 -0.000847 0.000154 15 C 0.004516 0.002308 0.003416 -0.000093 -0.000517 16 H 0.000085 -0.000063 -0.000278 -0.000002 0.000022 17 H -0.000138 -0.000323 0.000081 -0.000024 0.000006 18 H 0.001146 0.000249 0.000183 0.000000 -0.000026 19 O 0.527304 -0.180256 -0.008063 0.001419 0.003581 20 O -0.180256 0.830331 0.009403 -0.004511 -0.007296 21 O -0.008063 0.009403 0.011815 -0.002095 -0.001343 22 O 0.001419 -0.004511 -0.002095 0.016697 0.003807 23 H 0.003581 -0.007296 -0.001343 0.003807 -0.007732 Mulliken charges and spin densities: 1 2 1 H 0.258237 -0.003648 2 C -1.501210 -0.000548 3 H 0.254715 0.000315 4 H 0.262343 0.001253 5 C 1.861610 0.000146 6 C -0.400069 0.002332 7 H 0.447779 -0.002422 8 H 0.293567 0.001400 9 C 0.583399 -0.001554 10 H 0.300998 -0.000777 11 C -1.244660 0.000517 12 H 0.261477 0.000094 13 H 0.264592 -0.000225 14 H 0.265127 0.000195 15 C -1.309174 0.004395 16 H 0.317319 -0.000024 17 H 0.317107 -0.000379 18 H 0.179755 0.000610 19 O -0.281883 0.328034 20 O -0.449881 0.656301 21 O -0.515559 0.006553 22 O -0.434790 0.015403 23 H 0.269201 -0.007972 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.725915 -0.002628 5 C 1.861610 0.000146 6 C 0.341276 0.001310 9 C 0.884398 -0.002330 11 C -0.453464 0.000581 15 C -0.494993 0.004602 19 O -0.281883 0.328034 20 O -0.449881 0.656301 21 O -0.515559 0.006553 22 O -0.165589 0.007430 Electronic spatial extent (au): = 1558.2484 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9858 Y= -3.8345 Z= -0.9212 Tot= 4.4154 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.4369 YY= -61.7632 ZZ= -61.5868 XY= 0.5914 XZ= 1.3428 YZ= -1.2034 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5079 YY= 0.1658 ZZ= 0.3422 XY= 0.5914 XZ= 1.3428 YZ= -1.2034 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.0510 YYY= 10.9823 ZZZ= 2.7637 XYY= -3.2332 XXY= -7.1853 XXZ= -0.8446 XZZ= 1.5807 YZZ= 3.3673 YYZ= 0.4252 XYZ= 1.6965 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1144.3095 YYYY= -525.8527 ZZZZ= -303.5820 XXXY= 20.1215 XXXZ= 0.8767 YYYX= -14.1054 YYYZ= 2.4598 ZZZX= -1.5661 ZZZY= -5.6278 XXYY= -297.0783 XXZZ= -244.9055 YYZZ= -139.2462 XXYZ= -5.1664 YYXZ= -1.4712 ZZXY= -0.3972 N-N= 6.148007994157D+02 E-N=-2.487204968561D+03 KE= 5.337109571693D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00017 -0.74774 -0.26681 -0.24942 2 C(13) 0.00461 5.17973 1.84826 1.72777 3 H(1) -0.00031 -1.39178 -0.49662 -0.46425 4 H(1) -0.00026 -1.18370 -0.42237 -0.39484 5 C(13) -0.00945 -10.62725 -3.79207 -3.54487 6 C(13) 0.00108 1.21873 0.43487 0.40652 7 H(1) -0.00043 -1.93263 -0.68961 -0.64466 8 H(1) -0.00022 -0.97229 -0.34694 -0.32432 9 C(13) -0.00068 -0.76389 -0.27257 -0.25481 10 H(1) 0.00001 0.05021 0.01792 0.01675 11 C(13) 0.00094 1.05900 0.37788 0.35324 12 H(1) -0.00003 -0.15060 -0.05374 -0.05023 13 H(1) -0.00002 -0.09186 -0.03278 -0.03064 14 H(1) 0.00004 0.17475 0.06236 0.05829 15 C(13) -0.00091 -1.02777 -0.36673 -0.34283 16 H(1) -0.00049 -2.18376 -0.77922 -0.72842 17 H(1) -0.00012 -0.53925 -0.19242 -0.17988 18 H(1) -0.00008 -0.37185 -0.13269 -0.12404 19 O(17) 0.04310 -26.12988 -9.32379 -8.71599 20 O(17) 0.03875 -23.48871 -8.38136 -7.83499 21 O(17) 0.00183 -1.11037 -0.39621 -0.37038 22 O(17) -0.00475 2.88097 1.02800 0.96099 23 H(1) -0.00169 -7.55997 -2.69758 -2.52173 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003968 0.001256 0.002713 2 Atom -0.003455 -0.004559 0.008014 3 Atom -0.002354 0.004106 -0.001752 4 Atom 0.005264 -0.000597 -0.004667 5 Atom -0.005966 0.012248 -0.006283 6 Atom 0.006619 -0.000544 -0.006075 7 Atom -0.002342 0.004558 -0.002217 8 Atom -0.003217 0.003735 -0.000518 9 Atom 0.002037 0.001590 -0.003627 10 Atom 0.000049 0.002007 -0.002055 11 Atom 0.002014 -0.000337 -0.001677 12 Atom 0.000248 0.000687 -0.000935 13 Atom 0.001482 -0.000451 -0.001031 14 Atom 0.001173 -0.000155 -0.001018 15 Atom -0.003714 0.007574 -0.003860 16 Atom -0.002140 0.004216 -0.002077 17 Atom -0.004381 0.003901 0.000480 18 Atom -0.001864 0.003164 -0.001300 19 Atom 1.624691 -0.828464 -0.796227 20 Atom 2.604843 -1.363186 -1.241658 21 Atom 0.040020 -0.016051 -0.023968 22 Atom 0.084524 -0.042051 -0.042473 23 Atom 0.035497 -0.015990 -0.019507 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006188 -0.005577 0.007189 2 Atom -0.007325 -0.016638 0.006402 3 Atom -0.002688 -0.001569 0.002824 4 Atom -0.006784 -0.002819 0.002108 5 Atom -0.000205 -0.000741 0.003083 6 Atom 0.008159 0.013608 0.006174 7 Atom 0.001701 0.000997 0.003073 8 Atom 0.007289 0.005820 0.007361 9 Atom 0.005060 -0.000203 -0.000130 10 Atom 0.003161 -0.001013 -0.001426 11 Atom 0.002399 0.001344 0.000554 12 Atom 0.001498 0.000418 0.000527 13 Atom 0.001778 0.001249 0.000685 14 Atom 0.001417 -0.000055 -0.000001 15 Atom -0.002228 0.000806 -0.004859 16 Atom -0.000725 0.000147 -0.001727 17 Atom 0.001019 -0.000782 -0.006853 18 Atom -0.004312 0.002662 -0.004904 19 Atom 0.244420 -0.554775 -0.012723 20 Atom 0.453364 -0.832796 -0.070648 21 Atom 0.025251 -0.011637 -0.001855 22 Atom 0.013051 -0.013985 -0.003258 23 Atom 0.000990 -0.007131 -0.000813 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0082 -4.358 -1.555 -1.454 0.8730 0.4676 0.1385 1 H(1) Bbb -0.0050 -2.693 -0.961 -0.898 0.2203 -0.6316 0.7434 Bcc 0.0132 7.051 2.516 2.352 -0.4351 0.6185 0.6544 Baa -0.0159 -2.132 -0.761 -0.711 0.8252 0.2462 0.5084 2 C(13) Bbb -0.0072 -0.971 -0.347 -0.324 -0.0217 0.9132 -0.4070 Bcc 0.0231 3.104 1.107 1.035 -0.5644 0.3248 0.7589 Baa -0.0037 -1.961 -0.700 -0.654 0.8309 0.0876 0.5495 3 H(1) Bbb -0.0027 -1.422 -0.507 -0.474 -0.4446 -0.4894 0.7502 Bcc 0.0063 3.383 1.207 1.128 -0.3346 0.8676 0.3677 Baa -0.0056 -2.968 -1.059 -0.990 -0.0345 -0.4300 0.9022 4 H(1) Bbb -0.0050 -2.653 -0.947 -0.885 0.5820 0.7253 0.3679 Bcc 0.0105 5.621 2.006 1.875 0.8125 -0.5377 -0.2252 Baa -0.0072 -0.964 -0.344 -0.322 0.4989 -0.1307 0.8567 5 C(13) Bbb -0.0056 -0.747 -0.267 -0.249 0.8665 0.0948 -0.4901 Bcc 0.0128 1.711 0.611 0.571 -0.0172 0.9869 0.1605 Baa -0.0148 -1.987 -0.709 -0.663 -0.5138 -0.0760 0.8545 6 C(13) Bbb -0.0055 -0.735 -0.262 -0.245 -0.4134 0.8947 -0.1689 Bcc 0.0203 2.722 0.971 0.908 0.7518 0.4400 0.4911 Baa -0.0035 -1.884 -0.672 -0.629 -0.3756 -0.2590 0.8899 7 H(1) Bbb -0.0027 -1.418 -0.506 -0.473 0.8996 -0.3326 0.2829 Bcc 0.0062 3.302 1.178 1.101 0.2227 0.9068 0.3579 Baa -0.0082 -4.386 -1.565 -1.463 0.8772 -0.3079 -0.3684 8 H(1) Bbb -0.0060 -3.216 -1.148 -1.073 0.0936 -0.6430 0.7601 Bcc 0.0142 7.603 2.713 2.536 0.4710 0.7012 0.5352 Baa -0.0036 -0.488 -0.174 -0.163 0.0988 -0.0710 0.9926 9 C(13) Bbb -0.0032 -0.436 -0.155 -0.145 -0.6844 0.7193 0.1196 Bcc 0.0069 0.924 0.330 0.308 0.7224 0.6911 -0.0225 Baa -0.0025 -1.337 -0.477 -0.446 0.0388 0.2763 0.9603 10 H(1) Bbb -0.0023 -1.215 -0.434 -0.405 0.8180 -0.5608 0.1283 Bcc 0.0048 2.553 0.911 0.851 0.5740 0.7805 -0.2478 Baa -0.0022 -0.295 -0.105 -0.098 -0.4601 0.3506 0.8157 11 C(13) Bbb -0.0017 -0.226 -0.081 -0.075 -0.3229 0.7897 -0.5216 Bcc 0.0039 0.521 0.186 0.174 0.8271 0.5034 0.2501 Baa -0.0011 -0.585 -0.209 -0.195 0.2329 -0.4499 0.8622 12 H(1) Bbb -0.0010 -0.550 -0.196 -0.184 0.7347 -0.4995 -0.4591 Bcc 0.0021 1.136 0.405 0.379 0.6372 0.7404 0.2142 Baa -0.0016 -0.836 -0.298 -0.279 -0.5395 0.4073 0.7370 13 H(1) Bbb -0.0015 -0.785 -0.280 -0.262 -0.2186 0.7775 -0.5897 Bcc 0.0030 1.621 0.578 0.541 0.8131 0.4792 0.3304 Baa -0.0011 -0.572 -0.204 -0.191 -0.4754 0.7341 -0.4848 14 H(1) Bbb -0.0010 -0.535 -0.191 -0.179 -0.2488 0.4164 0.8745 Bcc 0.0021 1.107 0.395 0.369 0.8439 0.5363 -0.0153 Baa -0.0056 -0.758 -0.270 -0.253 0.0078 0.3461 0.9382 15 C(13) Bbb -0.0041 -0.554 -0.198 -0.185 0.9849 0.1596 -0.0671 Bcc 0.0098 1.312 0.468 0.438 -0.1730 0.9245 -0.3397 Baa -0.0025 -1.347 -0.481 -0.449 0.1220 0.2587 0.9582 16 H(1) Bbb -0.0022 -1.181 -0.422 -0.394 0.9868 0.0722 -0.1451 Bcc 0.0047 2.528 0.902 0.843 -0.1067 0.9633 -0.2464 Baa -0.0049 -2.600 -0.928 -0.867 -0.0293 0.6174 0.7861 17 H(1) Bbb -0.0045 -2.402 -0.857 -0.801 0.9952 -0.0551 0.0804 Bcc 0.0094 5.002 1.785 1.668 0.0930 0.7847 -0.6128 Baa -0.0045 -2.397 -0.855 -0.799 0.3460 0.6364 0.6894 18 H(1) Bbb -0.0042 -2.267 -0.809 -0.756 0.8333 0.1292 -0.5375 Bcc 0.0087 4.664 1.664 1.556 -0.4311 0.7604 -0.4857 Baa -0.9357 67.708 24.160 22.585 0.2303 -0.4207 0.8775 19 O(17) Bbb -0.8325 60.240 21.495 20.094 0.0075 0.9025 0.4307 Bcc 1.7682 -127.948 -45.655 -42.679 0.9731 0.0926 -0.2110 Baa -1.4364 103.940 37.088 34.671 -0.2190 0.6958 -0.6841 20 O(17) Bbb -1.3911 100.658 35.917 33.576 0.0656 0.7100 0.7011 Bcc 2.8275 -204.598 -73.005 -68.246 0.9735 0.1087 -0.2011 Baa -0.0282 2.037 0.727 0.679 0.3504 -0.6243 0.6981 21 O(17) Bbb -0.0233 1.688 0.602 0.563 -0.1498 0.6984 0.6998 Bcc 0.0515 -3.725 -1.329 -1.243 0.9245 0.3499 -0.1512 Baa -0.0455 3.296 1.176 1.099 0.0172 0.6464 0.7628 22 O(17) Bbb -0.0419 3.030 1.081 1.011 -0.1486 0.7561 -0.6374 Bcc 0.0874 -6.326 -2.257 -2.110 0.9887 0.1024 -0.1090 Baa -0.0205 -10.948 -3.907 -3.652 0.1223 0.1494 0.9812 23 H(1) Bbb -0.0159 -8.489 -3.029 -2.831 -0.0392 0.9886 -0.1456 Bcc 0.0364 19.437 6.936 6.484 0.9917 0.0207 -0.1267 --------------------------------------------------------------------------------- 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 -0.000051346 -0.002019412 0.003077009 2 6 -0.000842658 -0.000244036 0.000910274 3 1 -0.000973052 0.003462026 0.001484472 4 1 -0.003568324 -0.001044475 -0.001135189 5 6 -0.000686057 0.004899254 0.000886958 6 6 0.000321728 -0.000321004 0.001150086 7 1 -0.000317641 0.003175472 0.001798013 8 1 0.000329938 -0.001617677 0.002693605 9 6 -0.000491850 0.005264669 0.002120059 10 1 -0.000047632 0.001648192 -0.002887101 11 6 0.001108211 0.000131129 0.000607159 12 1 0.000030195 0.003773347 0.001579873 13 1 0.001172722 -0.002001792 0.002759161 14 1 0.003487071 0.000168574 -0.002135746 15 6 -0.000168746 0.000131381 -0.001225852 16 1 -0.000257086 0.003954640 0.000144336 17 1 0.001968695 -0.000257490 -0.002956669 18 1 -0.003331244 -0.000540332 -0.001806675 19 8 -0.004122654 0.007164260 -0.017075277 20 8 0.005139458 -0.016363942 0.014763184 21 8 -0.001828824 0.003941026 -0.014832558 22 8 0.012826369 -0.006668339 0.010188581 23 1 -0.009697271 -0.006635471 -0.000107703 ------------------------------------------------------------------- Cartesian Forces: Max 0.017075277 RMS 0.005098419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022572059 RMS 0.003754477 Search for a local minimum. Step number 1 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00244 0.00281 0.00328 0.00369 0.00380 Eigenvalues --- 0.00406 0.00599 0.01186 0.02987 0.03763 Eigenvalues --- 0.03764 0.04594 0.04670 0.05540 0.05579 Eigenvalues --- 0.05587 0.05689 0.05693 0.05711 0.06038 Eigenvalues --- 0.06947 0.07603 0.09147 0.12789 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16064 Eigenvalues --- 0.17006 0.17426 0.20477 0.22017 0.25000 Eigenvalues --- 0.25000 0.28565 0.28815 0.29420 0.29498 Eigenvalues --- 0.29679 0.32051 0.33903 0.33936 0.34056 Eigenvalues --- 0.34147 0.34169 0.34219 0.34219 0.34258 Eigenvalues --- 0.34274 0.34366 0.34366 0.34415 0.37911 Eigenvalues --- 0.39826 0.51222 0.61968 RFO step: Lambda=-4.36285683D-03 EMin= 2.43649139D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05073119 RMS(Int)= 0.00157659 Iteration 2 RMS(Cart)= 0.00154571 RMS(Int)= 0.00001308 Iteration 3 RMS(Cart)= 0.00000397 RMS(Int)= 0.00001286 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06716 -0.00361 0.00000 -0.01038 -0.01038 2.05678 R2 2.07045 -0.00384 0.00000 -0.01108 -0.01108 2.05937 R3 2.06962 -0.00384 0.00000 -0.01109 -0.01109 2.05853 R4 2.89135 -0.00695 0.00000 -0.02327 -0.02327 2.86808 R5 2.90920 -0.00748 0.00000 -0.02579 -0.02579 2.88341 R6 2.88607 -0.00691 0.00000 -0.02294 -0.02294 2.86314 R7 2.84050 -0.00945 0.00000 -0.02910 -0.02910 2.81140 R8 2.07493 -0.00365 0.00000 -0.01063 -0.01063 2.06430 R9 2.06963 -0.00311 0.00000 -0.00898 -0.00898 2.06065 R10 2.90391 -0.00693 0.00000 -0.02369 -0.02369 2.88023 R11 2.07438 -0.00325 0.00000 -0.00946 -0.00946 2.06492 R12 2.88975 -0.00672 0.00000 -0.02245 -0.02245 2.86730 R13 2.71790 -0.01055 0.00000 -0.02622 -0.02622 2.69169 R14 2.07236 -0.00405 0.00000 -0.01176 -0.01176 2.06061 R15 2.06716 -0.00355 0.00000 -0.01020 -0.01020 2.05696 R16 2.06871 -0.00407 0.00000 -0.01174 -0.01174 2.05697 R17 2.07082 -0.00390 0.00000 -0.01126 -0.01126 2.05956 R18 2.06635 -0.00348 0.00000 -0.00998 -0.00998 2.05637 R19 2.06897 -0.00379 0.00000 -0.01093 -0.01093 2.05804 R20 2.49416 -0.02257 0.00000 -0.03617 -0.03617 2.45799 R21 2.74496 -0.01692 0.00000 -0.04412 -0.04412 2.70083 R22 1.85352 -0.01172 0.00000 -0.02268 -0.02268 1.83084 A1 1.89569 0.00062 0.00000 0.00289 0.00287 1.89857 A2 1.89682 0.00072 0.00000 0.00491 0.00491 1.90173 A3 1.93343 -0.00072 0.00000 -0.00454 -0.00455 1.92887 A4 1.89035 0.00065 0.00000 0.00426 0.00426 1.89461 A5 1.91654 -0.00069 0.00000 -0.00448 -0.00449 1.91205 A6 1.93008 -0.00051 0.00000 -0.00265 -0.00266 1.92743 A7 1.93436 -0.00005 0.00000 -0.00240 -0.00242 1.93194 A8 1.95621 0.00067 0.00000 0.00131 0.00128 1.95749 A9 1.86844 -0.00046 0.00000 -0.00054 -0.00054 1.86790 A10 1.99892 -0.00102 0.00000 -0.00823 -0.00823 1.99069 A11 1.91255 0.00075 0.00000 0.00772 0.00774 1.92028 A12 1.78273 0.00018 0.00000 0.00345 0.00347 1.78620 A13 1.86272 0.00027 0.00000 -0.00331 -0.00337 1.85935 A14 1.89164 0.00044 0.00000 0.00496 0.00498 1.89662 A15 2.05713 -0.00130 0.00000 -0.00701 -0.00704 2.05010 A16 1.85567 0.00004 0.00000 0.00493 0.00494 1.86062 A17 1.87904 0.00004 0.00000 -0.00501 -0.00506 1.87398 A18 1.90738 0.00061 0.00000 0.00626 0.00628 1.91365 A19 1.92084 -0.00003 0.00000 -0.00126 -0.00126 1.91958 A20 1.95709 -0.00107 0.00000 -0.00830 -0.00832 1.94877 A21 1.97152 0.00042 0.00000 0.00000 -0.00003 1.97150 A22 1.90200 0.00050 0.00000 0.00396 0.00395 1.90595 A23 1.75062 0.00022 0.00000 0.00891 0.00890 1.75952 A24 1.95009 0.00013 0.00000 -0.00121 -0.00123 1.94885 A25 1.92760 -0.00055 0.00000 -0.00354 -0.00355 1.92405 A26 1.93561 -0.00068 0.00000 -0.00461 -0.00461 1.93100 A27 1.91852 -0.00026 0.00000 -0.00095 -0.00095 1.91756 A28 1.89540 0.00050 0.00000 0.00178 0.00177 1.89717 A29 1.89322 0.00052 0.00000 0.00400 0.00400 1.89722 A30 1.89254 0.00054 0.00000 0.00366 0.00366 1.89620 A31 1.91601 -0.00077 0.00000 -0.00499 -0.00500 1.91101 A32 1.94555 -0.00084 0.00000 -0.00546 -0.00547 1.94007 A33 1.92835 -0.00037 0.00000 -0.00162 -0.00163 1.92673 A34 1.89679 0.00069 0.00000 0.00300 0.00298 1.89976 A35 1.88778 0.00067 0.00000 0.00481 0.00481 1.89259 A36 1.88805 0.00070 0.00000 0.00478 0.00477 1.89282 A37 1.98293 -0.00381 0.00000 -0.01496 -0.01496 1.96797 A38 1.90366 -0.00368 0.00000 -0.01449 -0.01449 1.88917 A39 1.76258 -0.00095 0.00000 -0.00576 -0.00576 1.75682 D1 0.94849 0.00041 0.00000 0.00376 0.00376 0.95225 D2 -3.07754 -0.00047 0.00000 -0.00834 -0.00834 -3.08588 D3 -1.13644 -0.00019 0.00000 -0.00391 -0.00391 -1.14035 D4 -1.14540 0.00054 0.00000 0.00594 0.00594 -1.13945 D5 1.11176 -0.00034 0.00000 -0.00615 -0.00616 1.10560 D6 3.05286 -0.00006 0.00000 -0.00172 -0.00172 3.05113 D7 3.05264 0.00049 0.00000 0.00517 0.00517 3.05781 D8 -0.97339 -0.00039 0.00000 -0.00692 -0.00693 -0.98032 D9 0.96771 -0.00011 0.00000 -0.00250 -0.00250 0.96522 D10 0.96160 0.00007 0.00000 -0.04295 -0.04295 0.91865 D11 -1.03067 -0.00032 0.00000 -0.04938 -0.04937 -1.08004 D12 3.07599 -0.00054 0.00000 -0.05687 -0.05685 3.01913 D13 -1.27256 0.00005 0.00000 -0.03576 -0.03578 -1.30835 D14 3.01835 -0.00035 0.00000 -0.04218 -0.04220 2.97615 D15 0.84183 -0.00056 0.00000 -0.04968 -0.04969 0.79214 D16 3.01985 -0.00006 0.00000 -0.04027 -0.04028 2.97957 D17 1.02758 -0.00046 0.00000 -0.04670 -0.04670 0.98088 D18 -1.14895 -0.00067 0.00000 -0.05420 -0.05419 -1.20314 D19 -1.21361 -0.00006 0.00000 -0.00125 -0.00124 -1.21485 D20 2.96690 0.00013 0.00000 0.00186 0.00186 2.96876 D21 0.86694 0.00005 0.00000 0.00055 0.00055 0.86748 D22 1.00943 -0.00042 0.00000 -0.01050 -0.01049 0.99894 D23 -1.09324 -0.00023 0.00000 -0.00739 -0.00739 -1.10063 D24 3.08998 -0.00031 0.00000 -0.00870 -0.00870 3.08128 D25 3.07520 0.00010 0.00000 -0.00305 -0.00305 3.07215 D26 0.97253 0.00029 0.00000 0.00006 0.00005 0.97258 D27 -1.12744 0.00021 0.00000 -0.00125 -0.00126 -1.12869 D28 1.12285 -0.00064 0.00000 -0.05917 -0.05916 1.06369 D29 -0.97607 -0.00072 0.00000 -0.06032 -0.06030 -1.03637 D30 -3.10224 0.00001 0.00000 -0.05632 -0.05634 3.12460 D31 -0.95453 0.00009 0.00000 0.01298 0.01297 -0.94156 D32 -3.07476 0.00019 0.00000 0.01444 0.01443 -3.06034 D33 0.98608 0.00057 0.00000 0.02309 0.02307 1.00915 D34 1.15142 -0.00042 0.00000 -0.00021 -0.00018 1.15123 D35 -0.96881 -0.00031 0.00000 0.00126 0.00127 -0.96754 D36 3.09203 0.00006 0.00000 0.00991 0.00992 3.10195 D37 -3.12325 -0.00003 0.00000 0.00615 0.00615 -3.11710 D38 1.03971 0.00007 0.00000 0.00761 0.00761 1.04732 D39 -1.18263 0.00045 0.00000 0.01626 0.01626 -1.16638 D40 1.06837 -0.00016 0.00000 0.00054 0.00054 1.06891 D41 -1.03378 0.00003 0.00000 0.00367 0.00366 -1.03013 D42 -3.12642 -0.00003 0.00000 0.00267 0.00266 -3.12376 D43 -1.06263 0.00023 0.00000 0.00488 0.00489 -1.05774 D44 3.11840 0.00042 0.00000 0.00800 0.00801 3.12641 D45 1.02577 0.00036 0.00000 0.00700 0.00700 1.03277 D46 -2.98105 -0.00037 0.00000 -0.00729 -0.00728 -2.98833 D47 1.19998 -0.00018 0.00000 -0.00416 -0.00416 1.19582 D48 -0.89266 -0.00024 0.00000 -0.00517 -0.00516 -0.89782 D49 1.15987 -0.00012 0.00000 0.01346 0.01345 1.17332 D50 -3.07952 0.00015 0.00000 0.01706 0.01706 -3.06245 D51 -1.06616 0.00089 0.00000 0.02582 0.02582 -1.04033 D52 -1.81607 0.00132 0.00000 0.12773 0.12773 -1.68835 Item Value Threshold Converged? Maximum Force 0.022572 0.000450 NO RMS Force 0.003754 0.000300 NO Maximum Displacement 0.219645 0.001800 NO RMS Displacement 0.050837 0.001200 NO Predicted change in Energy=-2.312870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.231276 0.129009 -1.857265 2 6 0 2.408793 -0.495675 -0.983838 3 1 0 2.502977 -1.532133 -1.307084 4 1 0 3.344488 -0.192165 -0.515872 5 6 0 1.259920 -0.372932 0.000291 6 6 0 -0.069487 -0.682665 -0.681556 7 1 0 0.049742 -1.653032 -1.168861 8 1 0 -0.232848 0.046774 -1.475478 9 6 0 -1.309418 -0.765889 0.200874 10 1 0 -1.142523 -1.477305 1.013303 11 6 0 -2.532492 -1.190092 -0.590568 12 1 0 -2.379600 -2.181159 -1.018866 13 1 0 -2.729491 -0.487472 -1.398242 14 1 0 -3.402744 -1.222528 0.062456 15 6 0 1.504709 -1.168211 1.266449 16 1 0 1.455470 -2.233579 1.041986 17 1 0 0.762185 -0.934456 2.026821 18 1 0 2.491992 -0.946315 1.669065 19 8 0 1.261999 1.028497 0.499615 20 8 0 1.084085 1.900764 -0.448726 21 8 0 -1.548430 0.429612 0.937425 22 8 0 -1.895498 1.462829 0.012940 23 1 0 -1.037119 1.897522 -0.100511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088401 0.000000 3 H 1.770850 1.089772 0.000000 4 H 1.772492 1.089328 1.769088 0.000000 5 C 2.155456 1.517724 2.144333 2.155116 0.000000 6 C 2.708250 2.503640 2.780369 3.453008 1.525835 7 H 2.899769 2.634166 2.460098 3.662769 2.114262 8 H 2.494881 2.741209 3.163232 3.711505 2.140655 9 C 4.192051 3.911733 4.170782 4.743598 2.606942 10 H 4.711998 4.190945 4.321675 4.911540 2.831530 11 C 5.102747 5.005314 5.097679 5.961571 3.924188 12 H 5.224937 5.076494 4.933950 6.080648 4.189805 13 H 5.019956 5.154975 5.336511 6.144836 4.228997 14 H 6.103619 5.949539 6.070340 6.849909 4.739843 15 C 3.459518 2.516638 2.784251 2.741189 1.515106 16 H 3.819601 2.834273 2.665976 3.187896 2.141349 17 H 4.286643 3.459468 3.808214 3.699266 2.160989 18 H 3.695848 2.692191 3.033276 2.463623 2.152110 19 O 2.702491 2.416376 3.370610 2.618776 1.487727 20 O 2.537547 2.790004 3.812455 3.081279 2.324269 21 O 4.710290 4.495222 5.029926 5.141918 3.067430 22 O 4.723029 4.832828 5.482594 5.520516 3.650595 23 H 4.110502 4.287420 5.074507 4.872144 3.231332 6 7 8 9 10 6 C 0.000000 7 H 1.092380 0.000000 8 H 1.090450 1.750203 0.000000 9 C 1.524151 2.123797 2.151646 0.000000 10 H 2.157639 2.492833 3.056854 1.092707 0.000000 11 C 2.516377 2.686385 2.757039 1.517312 2.141707 12 H 2.774145 2.490606 3.127415 2.153147 2.481024 13 H 2.761768 3.022463 2.554332 2.156686 3.051850 14 H 3.457688 3.690682 3.744945 2.147019 2.465283 15 C 2.551191 2.877971 3.466044 3.035890 2.677211 16 H 2.775144 2.683459 3.793159 3.241325 2.705982 17 H 2.844360 3.352061 3.770809 2.766594 2.224818 18 H 3.486561 3.810231 4.277748 4.079076 3.731176 19 O 2.469028 3.382895 2.664459 3.149803 3.510647 20 O 2.838846 3.770667 2.495158 3.641686 4.301937 21 O 2.458766 3.365710 2.774784 1.424380 1.951115 22 O 2.901686 3.858653 2.642916 2.312141 3.195635 23 H 2.816254 3.863816 2.441855 2.694205 3.555439 11 12 13 14 15 11 C 0.000000 12 H 1.090425 0.000000 13 H 1.088495 1.770572 0.000000 14 H 1.088500 1.770608 1.768394 0.000000 15 C 4.443870 4.619154 5.049004 5.053281 0.000000 16 H 4.433727 4.354035 5.149515 5.058057 1.089870 17 H 4.215563 4.549867 4.911482 4.613930 1.088186 18 H 5.514599 5.699318 6.073121 6.115996 1.089066 19 O 4.528664 5.086150 4.672475 5.197889 2.339331 20 O 4.759532 5.383704 4.598763 5.490710 3.540813 21 O 2.434458 3.366607 2.773318 2.633176 3.461640 22 O 2.794275 3.818066 2.547677 3.079835 4.478288 23 H 3.465495 4.391044 3.199442 3.918859 4.210485 16 17 18 19 20 16 H 0.000000 17 H 1.771515 0.000000 18 H 1.767670 1.766455 0.000000 19 O 3.312512 2.536800 2.603915 0.000000 20 O 4.410549 3.777621 3.817472 1.300713 0.000000 21 O 4.015835 2.895929 4.330529 2.906691 3.319012 22 O 5.094247 4.106820 5.272266 3.224172 3.046775 23 H 4.958255 3.972799 4.865535 2.530079 2.149598 21 22 23 21 O 0.000000 22 O 1.429219 0.000000 23 H 1.869093 0.968837 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 2.249492 0.083481 -1.830632 2 6 0 2.400871 -0.546537 -0.956116 3 1 0 2.475211 -1.584395 -1.280039 4 1 0 3.337091 -0.265611 -0.475275 5 6 0 1.242237 -0.398650 0.013000 6 6 0 -0.084869 -0.676301 -0.686908 7 1 0 0.018215 -1.648411 -1.174421 8 1 0 -0.220713 0.057989 -1.481543 9 6 0 -1.337968 -0.732047 0.178929 10 1 0 -1.198416 -1.448429 0.992150 11 6 0 -2.559989 -1.126438 -0.629377 12 1 0 -2.424516 -2.120118 -1.057483 13 1 0 -2.729902 -0.418156 -1.438257 14 1 0 -3.439325 -1.139648 0.012047 15 6 0 1.451702 -1.201399 1.280780 16 1 0 1.380692 -2.264979 1.053684 17 1 0 0.704814 -0.951631 2.031728 18 1 0 2.438461 -1.003163 1.696802 19 8 0 1.270277 1.001564 0.514943 20 8 0 1.125247 1.879225 -0.434021 21 8 0 -1.558858 0.467531 0.914510 22 8 0 -1.869557 1.509995 -0.012529 23 1 0 -0.999881 1.924780 -0.113828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8770659 1.0187773 0.8439423 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.3554538997 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 619.3390080600 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.61D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.001025 0.004690 0.011912 Ang= -1.47 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -537.187249379 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 0.000199694 -0.000279005 0.000005688 2 6 0.000681977 -0.000836207 -0.000629241 3 1 0.000156836 0.000126630 0.000044635 4 1 0.000123280 0.000016935 -0.000218951 5 6 0.001252053 0.002235836 0.002347402 6 6 0.000172484 -0.001177692 0.000535884 7 1 -0.000159397 0.000526069 -0.000550885 8 1 0.000118621 -0.000210602 -0.000424937 9 6 -0.001021526 0.000026861 0.002329139 10 1 0.000020904 -0.000672028 -0.000786612 11 6 -0.000525575 -0.001035117 -0.000196915 12 1 -0.000193772 0.000067246 0.000037599 13 1 -0.000102800 -0.000362899 0.000064083 14 1 -0.000258627 -0.000071701 -0.000259011 15 6 0.000325962 -0.001095009 0.000381619 16 1 -0.000041225 -0.000094429 0.000368258 17 1 0.000346106 -0.000007165 0.000148099 18 1 -0.000049889 -0.000180326 0.000042019 19 8 -0.001114428 0.001286815 -0.005882412 20 8 -0.001256604 -0.001232793 0.004001507 21 8 -0.001911061 0.001276009 -0.004628033 22 8 0.005881632 -0.000538586 0.003828107 23 1 -0.002644643 0.002231161 -0.000557045 ------------------------------------------------------------------- Cartesian Forces: Max 0.005882412 RMS 0.001581467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008673515 RMS 0.001347390 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.64D-03 DEPred=-2.31D-03 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 5.0454D-01 7.3718D-01 Trust test= 7.08D-01 RLast= 2.46D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00284 0.00363 0.00368 0.00380 Eigenvalues --- 0.00405 0.00718 0.01241 0.03076 0.03826 Eigenvalues --- 0.03867 0.04599 0.04721 0.05588 0.05616 Eigenvalues --- 0.05631 0.05708 0.05737 0.05749 0.05998 Eigenvalues --- 0.06909 0.07527 0.09070 0.12736 0.15569 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16020 0.16380 Eigenvalues --- 0.16965 0.17217 0.20417 0.22029 0.23209 Eigenvalues --- 0.25062 0.28663 0.28949 0.29457 0.29607 Eigenvalues --- 0.30848 0.32594 0.33884 0.33936 0.34061 Eigenvalues --- 0.34155 0.34165 0.34214 0.34240 0.34262 Eigenvalues --- 0.34312 0.34365 0.34403 0.34538 0.36449 Eigenvalues --- 0.40562 0.49965 0.58224 RFO step: Lambda=-2.37155492D-03 EMin= 2.51071071D-03 Quartic linear search produced a step of -0.19925. Iteration 1 RMS(Cart)= 0.09147944 RMS(Int)= 0.00592273 Iteration 2 RMS(Cart)= 0.00611689 RMS(Int)= 0.00001908 Iteration 3 RMS(Cart)= 0.00001710 RMS(Int)= 0.00001501 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05678 -0.00020 0.00207 -0.00919 -0.00712 2.04966 R2 2.05937 -0.00012 0.00221 -0.00959 -0.00738 2.05199 R3 2.05853 0.00002 0.00221 -0.00927 -0.00706 2.05148 R4 2.86808 0.00147 0.00464 -0.01541 -0.01077 2.85731 R5 2.88341 0.00081 0.00514 -0.01932 -0.01418 2.86923 R6 2.86314 0.00160 0.00457 -0.01481 -0.01024 2.85289 R7 2.81140 -0.00058 0.00580 -0.02591 -0.02012 2.79128 R8 2.06430 -0.00024 0.00212 -0.00950 -0.00739 2.05691 R9 2.06065 0.00015 0.00179 -0.00717 -0.00539 2.05527 R10 2.88023 0.00046 0.00472 -0.01854 -0.01382 2.86641 R11 2.06492 -0.00014 0.00189 -0.00829 -0.00641 2.05851 R12 2.86730 0.00145 0.00447 -0.01480 -0.01033 2.85698 R13 2.69169 0.00157 0.00522 -0.01879 -0.01356 2.67813 R14 2.06061 -0.00010 0.00234 -0.01011 -0.00777 2.05283 R15 2.05696 -0.00026 0.00203 -0.00920 -0.00716 2.04980 R16 2.05697 0.00005 0.00234 -0.00973 -0.00739 2.04958 R17 2.05956 0.00002 0.00224 -0.00941 -0.00717 2.05239 R18 2.05637 -0.00013 0.00199 -0.00869 -0.00671 2.04967 R19 2.05804 -0.00007 0.00218 -0.00933 -0.00716 2.05088 R20 2.45799 -0.00357 0.00721 -0.03517 -0.02796 2.43003 R21 2.70083 -0.00168 0.00879 -0.04069 -0.03190 2.66894 R22 1.83084 -0.00128 0.00452 -0.02112 -0.01660 1.81424 A1 1.89857 -0.00020 -0.00057 0.00131 0.00074 1.89930 A2 1.90173 -0.00025 -0.00098 0.00315 0.00218 1.90390 A3 1.92887 0.00030 0.00091 -0.00217 -0.00126 1.92761 A4 1.89461 -0.00020 -0.00085 0.00228 0.00144 1.89604 A5 1.91205 0.00006 0.00089 -0.00363 -0.00273 1.90932 A6 1.92743 0.00027 0.00053 -0.00080 -0.00027 1.92715 A7 1.93194 -0.00014 0.00048 -0.00393 -0.00343 1.92851 A8 1.95749 -0.00125 -0.00026 -0.00098 -0.00126 1.95623 A9 1.86790 0.00149 0.00011 0.00898 0.00906 1.87696 A10 1.99069 0.00154 0.00164 0.00009 0.00174 1.99243 A11 1.92028 -0.00204 -0.00154 -0.01008 -0.01161 1.90867 A12 1.78620 0.00040 -0.00069 0.00703 0.00632 1.79252 A13 1.85935 0.00049 0.00067 0.00997 0.01062 1.86998 A14 1.89662 -0.00078 -0.00099 -0.00801 -0.00904 1.88758 A15 2.05010 0.00065 0.00140 -0.00252 -0.00118 2.04892 A16 1.86062 -0.00024 -0.00099 -0.00101 -0.00195 1.85867 A17 1.87398 0.00020 0.00101 0.00669 0.00767 1.88165 A18 1.91365 -0.00036 -0.00125 -0.00429 -0.00560 1.90805 A19 1.91958 0.00044 0.00025 -0.00171 -0.00148 1.91810 A20 1.94877 0.00007 0.00166 -0.00582 -0.00416 1.94461 A21 1.97150 -0.00146 0.00001 -0.00478 -0.00475 1.96675 A22 1.90595 -0.00081 -0.00079 -0.00324 -0.00405 1.90190 A23 1.75952 0.00005 -0.00177 0.00756 0.00579 1.76530 A24 1.94885 0.00169 0.00025 0.00909 0.00934 1.95819 A25 1.92405 0.00008 0.00071 -0.00277 -0.00207 1.92199 A26 1.93100 0.00026 0.00092 -0.00246 -0.00154 1.92946 A27 1.91756 0.00045 0.00019 0.00164 0.00183 1.91939 A28 1.89717 -0.00022 -0.00035 0.00007 -0.00028 1.89689 A29 1.89722 -0.00028 -0.00080 0.00178 0.00098 1.89820 A30 1.89620 -0.00031 -0.00073 0.00186 0.00113 1.89734 A31 1.91101 0.00047 0.00100 -0.00142 -0.00042 1.91059 A32 1.94007 0.00024 0.00109 -0.00341 -0.00232 1.93775 A33 1.92673 0.00006 0.00032 -0.00140 -0.00108 1.92565 A34 1.89976 -0.00029 -0.00059 0.00165 0.00106 1.90082 A35 1.89259 -0.00026 -0.00096 0.00275 0.00179 1.89437 A36 1.89282 -0.00025 -0.00095 0.00205 0.00110 1.89392 A37 1.96797 0.00416 0.00298 0.00110 0.00408 1.97205 A38 1.88917 0.00867 0.00289 0.01628 0.01917 1.90834 A39 1.75682 0.00531 0.00115 0.02225 0.02340 1.78022 D1 0.95225 -0.00095 -0.00075 -0.01256 -0.01332 0.93893 D2 -3.08588 -0.00001 0.00166 -0.01647 -0.01480 -3.10069 D3 -1.14035 0.00069 0.00078 -0.00361 -0.00282 -1.14316 D4 -1.13945 -0.00093 -0.00118 -0.01053 -0.01172 -1.15118 D5 1.10560 0.00001 0.00123 -0.01443 -0.01320 1.09240 D6 3.05113 0.00071 0.00034 -0.00157 -0.00122 3.04992 D7 3.05781 -0.00089 -0.00103 -0.01056 -0.01160 3.04621 D8 -0.98032 0.00005 0.00138 -0.01446 -0.01308 -0.99340 D9 0.96522 0.00075 0.00050 -0.00161 -0.00110 0.96412 D10 0.91865 -0.00060 0.00856 0.00771 0.01623 0.93488 D11 -1.08004 -0.00020 0.00984 0.00768 0.01752 -1.06252 D12 3.01913 0.00047 0.01133 0.02251 0.03382 3.05295 D13 -1.30835 -0.00002 0.00713 0.01233 0.01945 -1.28890 D14 2.97615 0.00038 0.00841 0.01230 0.02074 2.99689 D15 0.79214 0.00104 0.00990 0.02714 0.03704 0.82917 D16 2.97957 -0.00011 0.00803 0.01009 0.01812 2.99768 D17 0.98088 0.00028 0.00930 0.01006 0.01940 1.00028 D18 -1.20314 0.00095 0.01080 0.02490 0.03570 -1.16743 D19 -1.21485 0.00040 0.00025 -0.00877 -0.00853 -1.22338 D20 2.96876 0.00030 -0.00037 -0.00773 -0.00811 2.96065 D21 0.86748 0.00042 -0.00011 -0.00714 -0.00725 0.86023 D22 0.99894 0.00042 0.00209 -0.01497 -0.01288 0.98606 D23 -1.10063 0.00031 0.00147 -0.01393 -0.01246 -1.11309 D24 3.08128 0.00043 0.00173 -0.01333 -0.01160 3.06968 D25 3.07215 -0.00102 0.00061 -0.02261 -0.02200 3.05015 D26 0.97258 -0.00112 -0.00001 -0.02157 -0.02158 0.95100 D27 -1.12869 -0.00101 0.00025 -0.02098 -0.02072 -1.14941 D28 1.06369 0.00147 0.01179 0.16646 0.17820 1.24189 D29 -1.03637 0.00190 0.01202 0.17152 0.18353 -0.85284 D30 3.12460 0.00086 0.01123 0.17230 0.18357 -2.97502 D31 -0.94156 -0.00119 -0.00258 -0.07772 -0.08030 -1.02187 D32 -3.06034 -0.00051 -0.00287 -0.06855 -0.07142 -3.13175 D33 1.00915 -0.00168 -0.00460 -0.07219 -0.07678 0.93237 D34 1.15123 0.00004 0.00004 -0.06115 -0.06110 1.09013 D35 -0.96754 0.00072 -0.00025 -0.05198 -0.05222 -1.01976 D36 3.10195 -0.00045 -0.00198 -0.05562 -0.05759 3.04436 D37 -3.11710 -0.00031 -0.00123 -0.06091 -0.06215 3.10394 D38 1.04732 0.00036 -0.00152 -0.05175 -0.05327 0.99405 D39 -1.16638 -0.00081 -0.00324 -0.05539 -0.05864 -1.22501 D40 1.06891 0.00023 -0.00011 0.00374 0.00365 1.07256 D41 -1.03013 0.00028 -0.00073 0.00705 0.00633 -1.02379 D42 -3.12376 0.00021 -0.00053 0.00524 0.00472 -3.11904 D43 -1.05774 0.00018 -0.00097 0.01194 0.01096 -1.04679 D44 3.12641 0.00024 -0.00160 0.01525 0.01364 3.14004 D45 1.03277 0.00016 -0.00140 0.01344 0.01203 1.04480 D46 -2.98833 -0.00031 0.00145 -0.00004 0.00141 -2.98692 D47 1.19582 -0.00026 0.00083 0.00327 0.00409 1.19991 D48 -0.89782 -0.00033 0.00103 0.00146 0.00248 -0.89533 D49 1.17332 -0.00124 -0.00268 -0.06729 -0.06996 1.10335 D50 -3.06245 -0.00133 -0.00340 -0.06702 -0.07044 -3.13290 D51 -1.04033 -0.00155 -0.00515 -0.06302 -0.06814 -1.10848 D52 -1.68835 -0.00269 -0.02545 -0.17711 -0.20256 -1.89090 Item Value Threshold Converged? Maximum Force 0.008674 0.000450 NO RMS Force 0.001347 0.000300 NO Maximum Displacement 0.564842 0.001800 NO RMS Displacement 0.090279 0.001200 NO Predicted change in Energy=-1.507524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.197598 0.089597 -1.875794 2 6 0 2.396017 -0.497125 -0.985392 3 1 0 2.520970 -1.537072 -1.271746 4 1 0 3.317944 -0.149681 -0.529489 5 6 0 1.247687 -0.379707 -0.008780 6 6 0 -0.063888 -0.737463 -0.684879 7 1 0 0.065444 -1.719237 -1.136724 8 1 0 -0.224518 -0.039563 -1.503418 9 6 0 -1.306280 -0.786604 0.183938 10 1 0 -1.169816 -1.511644 0.985377 11 6 0 -2.528038 -1.167762 -0.620866 12 1 0 -2.400106 -2.158376 -1.047940 13 1 0 -2.689026 -0.459997 -1.426928 14 1 0 -3.405005 -1.173647 0.017281 15 6 0 1.510450 -1.137740 1.270085 16 1 0 1.478486 -2.205003 1.071359 17 1 0 0.768320 -0.898188 2.023939 18 1 0 2.491728 -0.888791 1.661172 19 8 0 1.195240 1.023293 0.450146 20 8 0 0.785184 1.834315 -0.459621 21 8 0 -1.503271 0.405878 0.923969 22 8 0 -1.713356 1.480573 0.032005 23 1 0 -0.893778 1.973345 0.116663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084633 0.000000 3 H 1.765077 1.085864 0.000000 4 H 1.767758 1.085594 1.763794 0.000000 5 C 2.146699 1.512025 2.134438 2.147094 0.000000 6 C 2.686378 2.489820 2.768624 3.436048 1.518331 7 H 2.892090 2.635912 2.465973 3.662103 2.112889 8 H 2.453975 2.710152 3.135907 3.675555 2.125331 9 C 4.157810 3.893345 4.162939 4.722086 2.593348 10 H 4.699974 4.198613 4.326332 4.928464 2.848500 11 C 5.048508 4.982866 5.104166 5.934673 3.905353 12 H 5.184362 5.076068 4.965188 6.082742 4.189262 13 H 4.937877 5.104312 5.322427 6.081562 4.185129 14 H 6.047204 5.925782 6.075429 6.822427 4.720018 15 C 3.446025 2.506351 2.764330 2.735281 1.509687 16 H 3.803686 2.826470 2.650103 3.189149 2.133465 17 H 4.269247 3.444753 3.787016 3.685219 2.151874 18 H 3.681560 2.677100 3.003853 2.455181 2.143722 19 O 2.699354 2.411288 3.358265 2.615612 1.477082 20 O 2.654148 2.882158 3.877983 3.218074 2.306309 21 O 4.651359 4.434582 4.979029 5.066093 3.009142 22 O 4.568378 4.672616 5.360547 5.318551 3.497154 23 H 4.132190 4.259167 5.090306 4.760604 3.184095 6 7 8 9 10 6 C 0.000000 7 H 1.088472 0.000000 8 H 1.087600 1.743516 0.000000 9 C 1.516837 2.120278 2.139030 0.000000 10 H 2.147600 2.464199 3.042156 1.089317 0.000000 11 C 2.502257 2.701182 2.712551 1.511847 2.131440 12 H 2.758391 2.505925 3.070832 2.143767 2.462977 13 H 2.742075 3.042534 2.501283 2.147917 3.038614 14 H 3.441852 3.697758 3.703265 2.140613 2.459171 15 C 2.541780 2.866865 3.450859 3.039240 2.721156 16 H 2.759885 2.666137 3.770787 3.248738 2.738913 17 H 2.838326 3.340351 3.763670 2.775251 2.282829 18 H 3.472468 3.795355 4.256033 4.076461 3.775123 19 O 2.444166 3.363936 2.638520 3.099063 3.507972 20 O 2.717666 3.688391 2.370744 3.414323 4.135878 21 O 2.442835 3.350140 2.779538 1.417203 1.947268 22 O 2.855583 3.843025 2.623924 2.308437 3.187117 23 H 2.946128 4.015750 2.669152 2.791416 3.602223 11 12 13 14 15 11 C 0.000000 12 H 1.086313 0.000000 13 H 1.084705 1.763973 0.000000 14 H 1.084591 1.764713 1.762856 0.000000 15 C 4.459370 4.659119 5.036747 5.072722 0.000000 16 H 4.471211 4.420077 5.162814 5.101300 1.086077 17 H 4.234812 4.589492 4.904461 4.638878 1.084637 18 H 5.521193 5.734211 6.046524 6.128212 1.085280 19 O 4.450908 5.029293 4.561916 5.116265 2.332749 20 O 4.473914 5.141378 4.274305 5.180053 3.514400 21 O 2.431667 3.356805 2.771728 2.633169 3.403684 22 O 2.846687 3.857442 2.616530 3.147503 4.333743 23 H 3.616810 4.549335 3.395107 4.027369 4.097505 16 17 18 19 20 16 H 0.000000 17 H 1.766213 0.000000 18 H 1.762655 1.761200 0.000000 19 O 3.299701 2.520153 2.608358 0.000000 20 O 4.375004 3.692551 3.850372 1.285916 0.000000 21 O 3.966018 2.840888 4.263761 2.808499 3.031795 22 O 4.985136 3.973037 5.094193 2.973866 2.570901 23 H 4.898742 3.827006 4.694570 2.319009 1.780546 21 22 23 21 O 0.000000 22 O 1.412340 0.000000 23 H 1.865524 0.960053 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 2.213555 0.067127 -1.857596 2 6 0 2.406283 -0.502530 -0.954947 3 1 0 2.533505 -1.547653 -1.220719 4 1 0 3.325045 -0.146066 -0.499617 5 6 0 1.251467 -0.367197 0.011647 6 6 0 -0.055472 -0.738331 -0.666217 7 1 0 0.077205 -1.728423 -1.098520 8 1 0 -0.210928 -0.056135 -1.498874 9 6 0 -1.303574 -0.771613 0.195135 10 1 0 -1.172160 -1.481279 1.011049 11 6 0 -2.519836 -1.168539 -0.610370 12 1 0 -2.388720 -2.167001 -1.017749 13 1 0 -2.675737 -0.476245 -1.430741 14 1 0 -3.401009 -1.162765 0.021957 15 6 0 1.506026 -1.100747 1.306351 16 1 0 1.475765 -2.171597 1.127668 17 1 0 0.758832 -0.847322 2.050605 18 1 0 2.484603 -0.843958 1.699136 19 8 0 1.195474 1.044217 0.443560 20 8 0 0.791160 1.837665 -0.484099 21 8 0 -1.505893 0.434573 0.911128 22 8 0 -1.710453 1.492081 -0.002402 23 1 0 -0.891631 1.986767 0.078327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9012229 1.0763690 0.8877984 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 628.7851034640 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 628.7687606003 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 0.011775 -0.005706 -0.014773 Ang= 2.26 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) = -537.184037659 A.U. after 18 cycles NFock= 18 Conv=0.41D-08 -V/T= 2.0053 = 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 -0.000055135 0.001418648 -0.002535541 2 6 0.001268908 0.000558263 -0.000268262 3 1 0.000732084 -0.002142082 -0.001013442 4 1 0.002501496 0.000704630 0.000551412 5 6 -0.000854855 -0.000966311 0.001265435 6 6 -0.000008464 -0.001325420 -0.003160742 7 1 0.000492002 -0.002142413 -0.000898026 8 1 -0.000739659 0.000445388 -0.001174897 9 6 0.000706158 -0.000331254 0.000650313 10 1 0.000262983 -0.001477023 0.001838667 11 6 -0.001153873 0.000196307 -0.000061739 12 1 -0.000066684 -0.002373517 -0.001263734 13 1 -0.000759044 0.001680708 -0.002095601 14 1 -0.002447214 -0.000228738 0.001250310 15 6 0.000329977 -0.000919292 0.001068110 16 1 0.000219556 -0.002490982 -0.000008225 17 1 -0.001442995 0.000288941 0.001799783 18 1 0.002330459 0.000166956 0.001431380 19 8 0.003841119 -0.005248466 0.007975539 20 8 0.006408034 0.011592566 -0.009061366 21 8 -0.000135987 -0.000425819 0.006171636 22 8 -0.017087148 -0.001252315 -0.001457648 23 1 0.005658283 0.004271224 -0.001003363 ------------------------------------------------------------------- Cartesian Forces: Max 0.017087148 RMS 0.003503708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015912624 RMS 0.005190139 Search for a local minimum. Step number 3 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.21D-03 DEPred=-1.51D-03 R=-2.13D+00 Trust test=-2.13D+00 RLast= 4.55D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71749. Iteration 1 RMS(Cart)= 0.06289004 RMS(Int)= 0.00299315 Iteration 2 RMS(Cart)= 0.00342063 RMS(Int)= 0.00000768 Iteration 3 RMS(Cart)= 0.00001092 RMS(Int)= 0.00000312 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04966 0.00286 0.00511 0.00000 0.00511 2.05477 R2 2.05199 0.00240 0.00530 0.00000 0.00530 2.05728 R3 2.05148 0.00258 0.00506 0.00000 0.00506 2.05654 R4 2.85731 0.00544 0.00773 0.00000 0.00773 2.86504 R5 2.86923 0.01444 0.01017 0.00000 0.01017 2.87940 R6 2.85289 0.00537 0.00735 0.00000 0.00735 2.86024 R7 2.79128 0.00533 0.01443 0.00000 0.01443 2.80571 R8 2.05691 0.00236 0.00530 0.00000 0.00530 2.06221 R9 2.05527 0.00128 0.00386 0.00000 0.00386 2.05913 R10 2.86641 0.01460 0.00992 0.00000 0.00992 2.87632 R11 2.05851 0.00237 0.00460 0.00000 0.00460 2.06311 R12 2.85698 0.00492 0.00741 0.00000 0.00741 2.86439 R13 2.67813 0.00573 0.00973 0.00000 0.00973 2.68786 R14 2.05283 0.00265 0.00558 0.00000 0.00558 2.05841 R15 2.04980 0.00277 0.00514 0.00000 0.00514 2.05493 R16 2.04958 0.00271 0.00530 0.00000 0.00530 2.05488 R17 2.05239 0.00244 0.00514 0.00000 0.00514 2.05753 R18 2.04967 0.00230 0.00481 0.00000 0.00481 2.05448 R19 2.05088 0.00266 0.00513 0.00000 0.00513 2.05602 R20 2.43003 0.01168 0.02006 0.00000 0.02006 2.45009 R21 2.66894 0.00555 0.02289 0.00000 0.02289 2.69182 R22 1.81424 0.00693 0.01191 0.00000 0.01191 1.82615 A1 1.89930 -0.00057 -0.00053 0.00000 -0.00053 1.89877 A2 1.90390 -0.00060 -0.00156 0.00000 -0.00156 1.90234 A3 1.92761 0.00046 0.00091 0.00000 0.00091 1.92852 A4 1.89604 -0.00063 -0.00103 0.00000 -0.00103 1.89501 A5 1.90932 0.00065 0.00196 0.00000 0.00196 1.91128 A6 1.92715 0.00066 0.00020 0.00000 0.00020 1.92735 A7 1.92851 0.00046 0.00246 0.00000 0.00246 1.93097 A8 1.95623 0.00340 0.00090 0.00000 0.00091 1.95714 A9 1.87696 -0.00691 -0.00650 0.00000 -0.00650 1.87047 A10 1.99243 -0.00638 -0.00125 0.00000 -0.00125 1.99118 A11 1.90867 0.01019 0.00833 0.00000 0.00833 1.91700 A12 1.79252 -0.00063 -0.00454 0.00000 -0.00453 1.78799 A13 1.86998 -0.00667 -0.00762 0.00000 -0.00762 1.86236 A14 1.88758 -0.00001 0.00648 0.00000 0.00649 1.89407 A15 2.04892 0.01123 0.00085 0.00000 0.00086 2.04978 A16 1.85867 0.00155 0.00140 0.00000 0.00139 1.86006 A17 1.88165 -0.00580 -0.00550 0.00000 -0.00550 1.87616 A18 1.90805 -0.00114 0.00402 0.00000 0.00403 1.91208 A19 1.91810 -0.00630 0.00106 0.00000 0.00107 1.91917 A20 1.94461 -0.00095 0.00299 0.00000 0.00299 1.94759 A21 1.96675 0.01591 0.00341 0.00000 0.00341 1.97015 A22 1.90190 0.00328 0.00291 0.00000 0.00292 1.90481 A23 1.76530 -0.00053 -0.00415 0.00000 -0.00415 1.76115 A24 1.95819 -0.01171 -0.00670 0.00000 -0.00670 1.95149 A25 1.92199 0.00046 0.00148 0.00000 0.00148 1.92347 A26 1.92946 0.00031 0.00110 0.00000 0.00110 1.93056 A27 1.91939 0.00050 -0.00131 0.00000 -0.00131 1.91808 A28 1.89689 -0.00039 0.00020 0.00000 0.00020 1.89709 A29 1.89820 -0.00048 -0.00071 0.00000 -0.00071 1.89750 A30 1.89734 -0.00043 -0.00081 0.00000 -0.00081 1.89652 A31 1.91059 0.00049 0.00030 0.00000 0.00030 1.91089 A32 1.93775 0.00022 0.00166 0.00000 0.00166 1.93942 A33 1.92565 0.00075 0.00077 0.00000 0.00077 1.92642 A34 1.90082 -0.00037 -0.00076 0.00000 -0.00076 1.90006 A35 1.89437 -0.00065 -0.00128 0.00000 -0.00128 1.89309 A36 1.89392 -0.00049 -0.00079 0.00000 -0.00079 1.89313 A37 1.97205 0.00900 -0.00293 0.00000 -0.00293 1.96912 A38 1.90834 0.00166 -0.01375 0.00000 -0.01375 1.89458 A39 1.78022 0.00297 -0.01679 0.00000 -0.01679 1.76343 D1 0.93893 0.00464 0.00956 0.00000 0.00956 0.94849 D2 -3.10069 -0.00083 0.01062 0.00000 0.01062 -3.09006 D3 -1.14316 -0.00378 0.00202 0.00000 0.00202 -1.14114 D4 -1.15118 0.00466 0.00841 0.00000 0.00841 -1.14276 D5 1.09240 -0.00081 0.00947 0.00000 0.00947 1.10187 D6 3.04992 -0.00376 0.00087 0.00000 0.00087 3.05079 D7 3.04621 0.00462 0.00833 0.00000 0.00833 3.05454 D8 -0.99340 -0.00085 0.00939 0.00000 0.00939 -0.98402 D9 0.96412 -0.00380 0.00079 0.00000 0.00079 0.96490 D10 0.93488 -0.00050 -0.01165 0.00000 -0.01164 0.92324 D11 -1.06252 0.00104 -0.01257 0.00000 -0.01257 -1.07509 D12 3.05295 -0.00582 -0.02426 0.00000 -0.02426 3.02869 D13 -1.28890 -0.00035 -0.01396 0.00000 -0.01395 -1.30285 D14 2.99689 0.00119 -0.01488 0.00000 -0.01488 2.98201 D15 0.82917 -0.00566 -0.02657 0.00000 -0.02657 0.80260 D16 2.99768 -0.00244 -0.01300 0.00000 -0.01300 2.98469 D17 1.00028 -0.00090 -0.01392 0.00000 -0.01393 0.98635 D18 -1.16743 -0.00776 -0.02562 0.00000 -0.02562 -1.19305 D19 -1.22338 -0.00166 0.00612 0.00000 0.00612 -1.21726 D20 2.96065 -0.00166 0.00582 0.00000 0.00582 2.96647 D21 0.86023 -0.00169 0.00520 0.00000 0.00520 0.86544 D22 0.98606 -0.00344 0.00924 0.00000 0.00924 0.99530 D23 -1.11309 -0.00345 0.00894 0.00000 0.00894 -1.10415 D24 3.06968 -0.00348 0.00833 0.00000 0.00833 3.07800 D25 3.05015 0.00525 0.01578 0.00000 0.01578 3.06594 D26 0.95100 0.00525 0.01548 0.00000 0.01548 0.96648 D27 -1.14941 0.00521 0.01487 0.00000 0.01487 -1.13455 D28 1.24189 -0.00717 -0.12786 0.00000 -0.12785 1.11404 D29 -0.85284 -0.00945 -0.13168 0.00000 -0.13168 -0.98452 D30 -2.97502 -0.00657 -0.13171 0.00000 -0.13171 -3.10673 D31 -1.02187 0.00531 0.05761 0.00000 0.05761 -0.96425 D32 -3.13175 0.00605 0.05124 0.00000 0.05124 -3.08051 D33 0.93237 0.00981 0.05509 0.00000 0.05509 0.98746 D34 1.09013 -0.00040 0.04384 0.00000 0.04384 1.13397 D35 -1.01976 0.00034 0.03747 0.00000 0.03746 -0.98229 D36 3.04436 0.00409 0.04132 0.00000 0.04132 3.08568 D37 3.10394 -0.00230 0.04459 0.00000 0.04460 -3.13465 D38 0.99405 -0.00155 0.03822 0.00000 0.03822 1.03227 D39 -1.22501 0.00220 0.04207 0.00000 0.04207 -1.18294 D40 1.07256 -0.00590 -0.00262 0.00000 -0.00262 1.06994 D41 -1.02379 -0.00590 -0.00454 0.00000 -0.00454 -1.02834 D42 -3.11904 -0.00589 -0.00339 0.00000 -0.00339 -3.12243 D43 -1.04679 0.00040 -0.00786 0.00000 -0.00786 -1.05465 D44 3.14004 0.00040 -0.00979 0.00000 -0.00978 3.13026 D45 1.04480 0.00041 -0.00863 0.00000 -0.00863 1.03617 D46 -2.98692 0.00533 -0.00101 0.00000 -0.00101 -2.98793 D47 1.19991 0.00533 -0.00294 0.00000 -0.00294 1.19697 D48 -0.89533 0.00534 -0.00178 0.00000 -0.00178 -0.89711 D49 1.10335 0.01089 0.05020 0.00000 0.05020 1.15355 D50 -3.13290 0.01018 0.05054 0.00000 0.05055 -3.08235 D51 -1.10848 0.00879 0.04889 0.00000 0.04889 -1.05959 D52 -1.89090 0.00126 0.14533 0.00000 0.14533 -1.74557 Item Value Threshold Converged? Maximum Force 0.015913 0.000450 NO RMS Force 0.005190 0.000300 NO Maximum Displacement 0.401398 0.001800 NO RMS Displacement 0.064373 0.001200 NO Predicted change in Energy=-1.327995D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.221695 0.118235 -1.862201 2 6 0 2.405238 -0.496014 -0.983958 3 1 0 2.508264 -1.533602 -1.296998 4 1 0 3.337100 -0.179982 -0.519097 5 6 0 1.256389 -0.375103 -0.002058 6 6 0 -0.067989 -0.698492 -0.682609 7 1 0 0.054222 -1.672115 -1.160110 8 1 0 -0.230689 0.022238 -1.483485 9 6 0 -1.308596 -0.772292 0.196134 10 1 0 -1.150083 -1.487781 1.005372 11 6 0 -2.531542 -1.184286 -0.598988 12 1 0 -2.385700 -2.175223 -1.027087 13 1 0 -2.718541 -0.479971 -1.406121 14 1 0 -3.403707 -1.209407 0.049955 15 6 0 1.506307 -1.160163 1.267640 16 1 0 1.462092 -2.226116 1.050216 17 1 0 0.763811 -0.925011 2.026172 18 1 0 2.491883 -0.930541 1.667201 19 8 0 1.242795 1.026991 0.486143 20 8 0 0.997594 1.884732 -0.454684 21 8 0 -1.535663 0.422413 0.933837 22 8 0 -1.844248 1.468848 0.017973 23 1 0 -0.992647 1.922043 -0.038891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087337 0.000000 3 H 1.769220 1.088668 0.000000 4 H 1.771156 1.088273 1.767593 0.000000 5 C 2.152982 1.516114 2.141537 2.152850 0.000000 6 C 2.702060 2.499732 2.777042 3.448220 1.523715 7 H 2.897624 2.634677 2.461757 3.662602 2.113890 8 H 2.483309 2.732439 3.155515 3.701359 2.136330 9 C 4.182432 3.906599 4.168628 4.737603 2.603112 10 H 4.708624 4.193011 4.322789 4.916213 2.836207 11 C 5.087783 4.999373 5.099891 5.954492 3.919123 12 H 5.213966 5.076878 4.943219 6.081898 4.189979 13 H 4.997178 5.141166 5.333060 6.127609 4.216925 14 H 6.088031 5.943211 6.072132 6.842662 4.734476 15 C 3.455718 2.513735 2.778622 2.739523 1.513575 16 H 3.815121 2.832073 2.661478 3.188269 2.139122 17 H 4.281732 3.455315 3.802231 3.695305 2.158413 18 H 3.691830 2.687929 3.024967 2.461225 2.149740 19 O 2.701630 2.414957 3.367142 2.617901 1.484720 20 O 2.569054 2.815944 3.831008 3.120975 2.319202 21 O 4.693410 4.477963 5.015573 5.120325 3.050818 22 O 4.678792 4.787763 5.448689 5.463831 3.607562 23 H 4.112199 4.276187 5.077469 4.836923 3.215027 6 7 8 9 10 6 C 0.000000 7 H 1.091276 0.000000 8 H 1.089645 1.748307 0.000000 9 C 1.522085 2.122817 2.148088 0.000000 10 H 2.154805 2.484681 3.052843 1.091749 0.000000 11 C 2.512386 2.690541 2.744442 1.515768 2.138810 12 H 2.769690 2.494800 3.111464 2.150496 2.475927 13 H 2.756201 3.028191 2.539214 2.154208 3.048120 14 H 3.453216 3.692645 3.733154 2.145210 2.463561 15 C 2.548532 2.874824 3.461779 3.036815 2.689335 16 H 2.770824 2.678536 3.786851 3.243420 2.714887 17 H 2.842657 3.348742 3.768820 2.768977 2.240922 18 H 3.482585 3.806023 4.271651 4.078324 3.743321 19 O 2.461997 3.377578 2.657089 3.135463 3.509920 20 O 2.803652 3.746830 2.456826 3.577968 4.256538 21 O 2.454261 3.361457 2.776067 1.422352 1.950033 22 O 2.888473 3.854571 2.636405 2.311142 3.193505 23 H 2.852468 3.907818 2.505333 2.722959 3.569617 11 12 13 14 15 11 C 0.000000 12 H 1.089264 0.000000 13 H 1.087424 1.768708 0.000000 14 H 1.087396 1.768943 1.766830 0.000000 15 C 4.448495 4.630748 5.045888 5.058993 0.000000 16 H 4.444592 4.373017 5.153669 5.070525 1.088799 17 H 4.221142 4.561232 4.909732 4.621095 1.087183 18 H 5.516774 5.709574 6.066039 6.119741 1.087997 19 O 4.506981 5.070505 4.641528 5.175106 2.337482 20 O 4.679156 5.315784 4.506297 5.403685 3.535049 21 O 2.433682 3.363851 2.772886 2.633186 3.445222 22 O 2.809295 3.829436 2.567164 3.099353 4.438421 23 H 3.511579 4.438999 3.258481 3.953111 4.177534 16 17 18 19 20 16 H 0.000000 17 H 1.770017 0.000000 18 H 1.766254 1.764971 0.000000 19 O 3.308924 2.532080 2.605197 0.000000 20 O 4.402221 3.755523 3.828975 1.296533 0.000000 21 O 4.001848 2.880335 4.311547 2.878503 3.237863 22 O 5.064600 4.070061 5.222935 3.153451 2.910743 23 H 4.941571 3.931329 4.815593 2.464544 2.033552 21 22 23 21 O 0.000000 22 O 1.424450 0.000000 23 H 1.868142 0.966355 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 2.239922 0.081818 -1.837219 2 6 0 2.402993 -0.533062 -0.955385 3 1 0 2.492271 -1.573057 -1.264637 4 1 0 3.334567 -0.231388 -0.480515 5 6 0 1.245039 -0.390371 0.012801 6 6 0 -0.076596 -0.693427 -0.682286 7 1 0 0.034836 -1.670225 -1.155922 8 1 0 -0.217942 0.027778 -1.486780 9 6 0 -1.328351 -0.744163 0.182167 10 1 0 -1.191199 -1.460034 0.994961 11 6 0 -2.548731 -1.137809 -0.626084 12 1 0 -2.414533 -2.132181 -1.050005 13 1 0 -2.714572 -0.432628 -1.437076 14 1 0 -3.428645 -1.146636 0.012744 15 6 0 1.467084 -1.176101 1.287256 16 1 0 1.407572 -2.241744 1.071973 17 1 0 0.719895 -0.926564 2.036528 18 1 0 2.451672 -0.961895 1.697669 19 8 0 1.249242 1.013053 0.497338 20 8 0 1.029322 1.872252 -0.448395 21 8 0 -1.543932 0.456131 0.914222 22 8 0 -1.824356 1.505122 -0.007753 23 1 0 -0.964696 1.943886 -0.055842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8816609 1.0353908 0.8562227 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.8832826918 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 621.8668527639 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.60D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "24-mhp-avtz-17ooh-p001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.002638 -0.001494 -0.004164 Ang= 0.59 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 -0.009138 0.004208 0.010617 Ang= -1.68 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -537.187627432 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 0.000119061 0.000234459 -0.000710440 2 6 0.000877074 -0.000326025 -0.000483965 3 1 0.000286611 -0.000487963 -0.000255305 4 1 0.000807996 0.000182374 0.000002046 5 6 0.000464374 0.001176568 0.002096078 6 6 0.000049031 -0.001148985 -0.000515243 7 1 0.000035729 -0.000230570 -0.000652426 8 1 -0.000136646 0.000064778 -0.000566934 9 6 -0.000487408 -0.000018383 0.001819223 10 1 0.000076337 -0.000893447 -0.000036975 11 6 -0.000690715 -0.000669366 -0.000148816 12 1 -0.000153259 -0.000614663 -0.000335530 13 1 -0.000295527 0.000227399 -0.000544585 14 1 -0.000863116 -0.000133093 0.000176144 15 6 0.000343563 -0.001008203 0.000584804 16 1 0.000018883 -0.000747855 0.000245062 17 1 -0.000164523 0.000066951 0.000612188 18 1 0.000623654 -0.000107421 0.000443526 19 8 -0.000241073 -0.000288988 -0.002383826 20 8 0.000000213 0.001894791 0.001009751 21 8 -0.001260818 0.000802245 -0.001693661 22 8 0.000453840 -0.000479633 0.002593513 23 1 0.000136719 0.002505031 -0.001254630 ------------------------------------------------------------------- Cartesian Forces: Max 0.002593513 RMS 0.000867032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005482117 RMS 0.001101964 Search for a local minimum. Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00256 0.00291 0.00368 0.00380 0.00404 Eigenvalues --- 0.00461 0.00794 0.02147 0.03584 0.03837 Eigenvalues --- 0.04209 0.04589 0.04727 0.05593 0.05618 Eigenvalues --- 0.05635 0.05706 0.05743 0.05751 0.06015 Eigenvalues --- 0.07507 0.07822 0.09069 0.12772 0.14852 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16067 0.16512 Eigenvalues --- 0.16961 0.19724 0.20482 0.22014 0.23660 Eigenvalues --- 0.26295 0.28690 0.29442 0.29581 0.29727 Eigenvalues --- 0.30782 0.32586 0.33912 0.33965 0.34078 Eigenvalues --- 0.34156 0.34182 0.34223 0.34241 0.34266 Eigenvalues --- 0.34335 0.34366 0.34406 0.35764 0.36986 Eigenvalues --- 0.40470 0.51367 0.58923 RFO step: Lambda=-7.30431261D-04 EMin= 2.56067695D-03 Quartic linear search produced a step of -0.01832. Iteration 1 RMS(Cart)= 0.04632561 RMS(Int)= 0.00214622 Iteration 2 RMS(Cart)= 0.00221410 RMS(Int)= 0.00000945 Iteration 3 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000912 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05477 0.00069 0.00004 0.00033 0.00037 2.05513 R2 2.05728 0.00057 0.00004 -0.00002 0.00002 2.05730 R3 2.05654 0.00075 0.00004 0.00051 0.00055 2.05709 R4 2.86504 0.00255 0.00006 0.00556 0.00562 2.87066 R5 2.87940 0.00337 0.00007 0.00792 0.00799 2.88740 R6 2.86024 0.00265 0.00005 0.00588 0.00594 2.86618 R7 2.80571 0.00107 0.00010 -0.00111 -0.00101 2.80471 R8 2.06221 0.00050 0.00004 -0.00020 -0.00016 2.06205 R9 2.05913 0.00048 0.00003 0.00016 0.00019 2.05932 R10 2.87632 0.00281 0.00007 0.00624 0.00631 2.88264 R11 2.06311 0.00057 0.00003 0.00019 0.00023 2.06333 R12 2.86439 0.00239 0.00005 0.00513 0.00518 2.86957 R13 2.68786 0.00230 0.00007 0.00248 0.00255 2.69041 R14 2.05841 0.00067 0.00004 0.00018 0.00022 2.05863 R15 2.05493 0.00060 0.00004 0.00010 0.00014 2.05508 R16 2.05488 0.00080 0.00004 0.00058 0.00062 2.05550 R17 2.05753 0.00068 0.00004 0.00033 0.00037 2.05790 R18 2.05448 0.00055 0.00003 0.00008 0.00011 2.05459 R19 2.05602 0.00071 0.00004 0.00038 0.00042 2.05644 R20 2.45009 0.00052 0.00014 -0.00488 -0.00473 2.44536 R21 2.69182 0.00050 0.00017 -0.00531 -0.00514 2.68668 R22 1.82615 0.00137 0.00009 -0.00102 -0.00093 1.82521 A1 1.89877 -0.00029 0.00000 -0.00162 -0.00163 1.89715 A2 1.90234 -0.00034 -0.00001 -0.00116 -0.00117 1.90117 A3 1.92852 0.00032 0.00001 0.00157 0.00158 1.93009 A4 1.89501 -0.00032 -0.00001 -0.00157 -0.00158 1.89343 A5 1.91128 0.00020 0.00001 0.00041 0.00043 1.91171 A6 1.92735 0.00040 0.00000 0.00225 0.00225 1.92960 A7 1.93097 0.00000 0.00002 -0.00211 -0.00209 1.92888 A8 1.95714 -0.00039 0.00001 -0.00444 -0.00443 1.95271 A9 1.87047 0.00005 -0.00005 0.00190 0.00186 1.87232 A10 1.99118 0.00020 -0.00001 0.00071 0.00068 1.99186 A11 1.91700 0.00003 0.00006 0.00106 0.00112 1.91812 A12 1.78799 0.00013 -0.00003 0.00358 0.00354 1.79154 A13 1.86236 -0.00051 -0.00006 -0.00133 -0.00139 1.86097 A14 1.89407 -0.00025 0.00005 -0.00014 -0.00010 1.89397 A15 2.04978 0.00144 0.00001 0.00766 0.00766 2.05744 A16 1.86006 -0.00001 0.00001 -0.00554 -0.00553 1.85453 A17 1.87616 -0.00025 -0.00004 -0.00045 -0.00049 1.87567 A18 1.91208 -0.00053 0.00003 -0.00149 -0.00147 1.91061 A19 1.91917 -0.00053 0.00001 -0.00854 -0.00855 1.91061 A20 1.94759 0.00035 0.00002 0.00171 0.00168 1.94927 A21 1.97015 0.00055 0.00002 0.00729 0.00730 1.97745 A22 1.90481 -0.00026 0.00002 -0.00793 -0.00793 1.89688 A23 1.76115 0.00019 -0.00003 0.00295 0.00295 1.76411 A24 1.95149 -0.00038 -0.00005 0.00356 0.00348 1.95497 A25 1.92347 0.00020 0.00001 0.00056 0.00057 1.92404 A26 1.93056 0.00025 0.00001 0.00107 0.00108 1.93164 A27 1.91808 0.00046 -0.00001 0.00306 0.00305 1.92113 A28 1.89709 -0.00026 0.00000 -0.00178 -0.00178 1.89531 A29 1.89750 -0.00034 -0.00001 -0.00171 -0.00172 1.89578 A30 1.89652 -0.00033 -0.00001 -0.00133 -0.00134 1.89519 A31 1.91089 0.00046 0.00000 0.00269 0.00269 1.91357 A32 1.93942 0.00023 0.00001 0.00081 0.00083 1.94024 A33 1.92642 0.00027 0.00001 0.00106 0.00107 1.92749 A34 1.90006 -0.00031 -0.00001 -0.00107 -0.00108 1.89899 A35 1.89309 -0.00037 -0.00001 -0.00169 -0.00170 1.89139 A36 1.89313 -0.00032 -0.00001 -0.00194 -0.00194 1.89119 A37 1.96912 0.00510 -0.00002 0.01912 0.01910 1.98822 A38 1.89458 0.00548 -0.00010 0.02380 0.02371 1.91829 A39 1.76343 0.00438 -0.00012 0.02924 0.02912 1.79255 D1 0.94849 -0.00003 0.00007 -0.00849 -0.00843 0.94006 D2 -3.09006 -0.00007 0.00008 -0.01285 -0.01277 -3.10283 D3 -1.14114 -0.00009 0.00001 -0.00973 -0.00972 -1.15086 D4 -1.14276 0.00000 0.00006 -0.00773 -0.00767 -1.15044 D5 1.10187 -0.00004 0.00007 -0.01208 -0.01201 1.08986 D6 3.05079 -0.00006 0.00001 -0.00897 -0.00896 3.04183 D7 3.05454 0.00001 0.00006 -0.00744 -0.00739 3.04715 D8 -0.98402 -0.00003 0.00007 -0.01180 -0.01172 -0.99574 D9 0.96490 -0.00004 0.00001 -0.00868 -0.00867 0.95623 D10 0.92324 -0.00033 -0.00008 -0.01957 -0.01965 0.90359 D11 -1.07509 0.00006 -0.00009 -0.01241 -0.01250 -1.08759 D12 3.02869 -0.00011 -0.00018 -0.01616 -0.01634 3.01235 D13 -1.30285 0.00003 -0.00010 -0.01228 -0.01238 -1.31523 D14 2.98201 0.00043 -0.00011 -0.00513 -0.00523 2.97678 D15 0.80260 0.00025 -0.00019 -0.00888 -0.00907 0.79353 D16 2.98469 -0.00026 -0.00009 -0.01786 -0.01796 2.96673 D17 0.98635 0.00013 -0.00010 -0.01070 -0.01080 0.97555 D18 -1.19305 -0.00004 -0.00018 -0.01445 -0.01464 -1.20769 D19 -1.21726 0.00000 0.00004 -0.01058 -0.01053 -1.22780 D20 2.96647 -0.00006 0.00004 -0.01152 -0.01148 2.95499 D21 0.86544 0.00000 0.00004 -0.01032 -0.01029 0.85515 D22 0.99530 -0.00016 0.00007 -0.01671 -0.01665 0.97866 D23 -1.10415 -0.00023 0.00006 -0.01766 -0.01759 -1.12174 D24 3.07800 -0.00016 0.00006 -0.01646 -0.01640 3.06160 D25 3.06594 0.00005 0.00011 -0.01284 -0.01272 3.05322 D26 0.96648 -0.00002 0.00011 -0.01378 -0.01366 0.95282 D27 -1.13455 0.00005 0.00011 -0.01258 -0.01247 -1.14702 D28 1.11404 0.00017 -0.00092 0.00521 0.00429 1.11833 D29 -0.98452 0.00013 -0.00095 0.00602 0.00507 -0.97945 D30 -3.10673 -0.00019 -0.00095 0.00268 0.00173 -3.10500 D31 -0.96425 -0.00004 0.00042 0.02166 0.02208 -0.94217 D32 -3.08051 0.00042 0.00037 0.03638 0.03675 -3.04376 D33 0.98746 0.00019 0.00040 0.02422 0.02460 1.01206 D34 1.13397 0.00005 0.00032 0.02468 0.02501 1.15898 D35 -0.98229 0.00051 0.00027 0.03941 0.03968 -0.94262 D36 3.08568 0.00028 0.00030 0.02724 0.02752 3.11321 D37 -3.13465 -0.00037 0.00032 0.01713 0.01746 -3.11719 D38 1.03227 0.00009 0.00028 0.03186 0.03213 1.06440 D39 -1.18294 -0.00014 0.00030 0.01969 0.01998 -1.16296 D40 1.06994 -0.00044 -0.00002 -0.00592 -0.00594 1.06400 D41 -1.02834 -0.00041 -0.00003 -0.00476 -0.00479 -1.03312 D42 -3.12243 -0.00045 -0.00002 -0.00576 -0.00578 -3.12820 D43 -1.05465 0.00017 -0.00006 0.00910 0.00904 -1.04561 D44 3.13026 0.00021 -0.00007 0.01026 0.01019 3.14045 D45 1.03617 0.00017 -0.00006 0.00927 0.00920 1.04537 D46 -2.98793 0.00028 -0.00001 0.00814 0.00814 -2.97979 D47 1.19697 0.00032 -0.00002 0.00931 0.00929 1.20626 D48 -0.89711 0.00028 -0.00001 0.00831 0.00830 -0.88881 D49 1.15355 0.00078 0.00036 0.03437 0.03474 1.18829 D50 -3.08235 0.00051 0.00036 0.02924 0.02961 -3.05274 D51 -1.05959 0.00016 0.00035 0.02315 0.02349 -1.03610 D52 -1.74557 -0.00087 0.00105 -0.14368 -0.14263 -1.88820 Item Value Threshold Converged? Maximum Force 0.005482 0.000450 NO RMS Force 0.001102 0.000300 NO Maximum Displacement 0.275315 0.001800 NO RMS Displacement 0.046970 0.001200 NO Predicted change in Energy=-3.785795D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.241377 0.081396 -1.875102 2 6 0 2.418933 -0.523335 -0.988819 3 1 0 2.509811 -1.565595 -1.289912 4 1 0 3.356895 -0.213076 -0.531724 5 6 0 1.271612 -0.377368 -0.003949 6 6 0 -0.061164 -0.684695 -0.685029 7 1 0 0.053867 -1.653764 -1.173264 8 1 0 -0.218141 0.041723 -1.482034 9 6 0 -1.308986 -0.757752 0.189345 10 1 0 -1.142595 -1.467233 1.002443 11 6 0 -2.524693 -1.203411 -0.603950 12 1 0 -2.361760 -2.198646 -1.015911 13 1 0 -2.720997 -0.516576 -1.423936 14 1 0 -3.400496 -1.233362 0.040424 15 6 0 1.514482 -1.167159 1.267929 16 1 0 1.440743 -2.232919 1.056685 17 1 0 0.787158 -0.910643 2.034280 18 1 0 2.509697 -0.962897 1.657859 19 8 0 1.280635 1.026227 0.478391 20 8 0 1.045530 1.900273 -0.446422 21 8 0 -1.556986 0.439994 0.917930 22 8 0 -1.918598 1.484527 0.023779 23 1 0 -1.138337 2.053692 0.035342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087530 0.000000 3 H 1.768356 1.088679 0.000000 4 H 1.770808 1.088563 1.766836 0.000000 5 C 2.156878 1.519085 2.144463 2.157300 0.000000 6 C 2.702752 2.503838 2.784203 3.453847 1.527944 7 H 2.878986 2.627818 2.460293 3.660212 2.116457 8 H 2.491046 2.741662 3.172082 3.707950 2.140032 9 C 4.191800 3.916682 4.174209 4.752584 2.615634 10 H 4.704231 4.188144 4.313310 4.916502 2.833554 11 C 5.097252 5.005004 5.093913 5.964818 3.931193 12 H 5.208231 5.065810 4.920166 6.072886 4.188379 13 H 5.018593 5.158318 5.336643 6.150522 4.239890 14 H 6.101521 5.952245 6.067281 6.857891 4.750083 15 C 3.459178 2.515045 2.773442 2.746545 1.516717 16 H 3.820006 2.839652 2.663596 3.205378 2.143973 17 H 4.287443 3.457142 3.800888 3.697908 2.161818 18 H 3.693827 2.684467 3.008754 2.464599 2.153441 19 O 2.711948 2.418588 3.369764 2.620507 1.484187 20 O 2.603746 2.838011 3.855883 3.133038 2.331210 21 O 4.728338 4.513494 5.043391 5.164710 3.085273 22 O 4.783296 4.885799 5.535326 5.569673 3.693895 23 H 4.354563 4.510448 5.307026 5.066253 3.423368 6 7 8 9 10 6 C 0.000000 7 H 1.091192 0.000000 8 H 1.089743 1.744707 0.000000 9 C 1.525426 2.125302 2.150025 0.000000 10 H 2.151609 2.489983 3.050277 1.091869 0.000000 11 C 2.518852 2.678788 2.764339 1.518510 2.135485 12 H 2.773855 2.481312 3.135542 2.153406 2.468822 13 H 2.765675 3.009303 2.565026 2.157456 3.046706 14 H 3.460990 3.685430 3.751146 2.150069 2.465419 15 C 2.555284 2.886105 3.467805 3.050070 2.687115 16 H 2.772417 2.689148 3.790908 3.238735 2.694968 17 H 2.857507 3.373171 3.779165 2.796601 2.257970 18 H 3.489391 3.810992 4.278936 4.096456 3.744751 19 O 2.466014 3.378650 2.656849 3.157889 3.516251 20 O 2.822014 3.760701 2.474584 3.607359 4.269332 21 O 2.464119 3.369237 2.776860 1.423704 1.953555 22 O 2.942446 3.895176 2.690856 2.329560 3.205129 23 H 3.029521 4.077660 2.682761 2.820825 3.651331 11 12 13 14 15 11 C 0.000000 12 H 1.089381 0.000000 13 H 1.087499 1.767737 0.000000 14 H 1.087725 1.768217 1.766310 0.000000 15 C 4.451986 4.615750 5.060501 5.066375 0.000000 16 H 4.420665 4.330804 5.139980 5.046731 1.088993 17 H 4.244329 4.569279 4.941831 4.649306 1.087242 18 H 5.524374 5.692734 6.087431 6.133484 1.088219 19 O 4.541285 5.089184 4.691711 5.216372 2.342860 20 O 4.733303 5.360511 4.580766 5.461120 3.545144 21 O 2.439949 3.368950 2.784651 2.639822 3.484158 22 O 2.826023 3.852676 2.596947 3.095677 4.512802 23 H 3.597137 4.547997 3.352697 3.990251 4.350931 16 17 18 19 20 16 H 0.000000 17 H 1.769542 0.000000 18 H 1.765510 1.763963 0.000000 19 O 3.313924 2.532938 2.618846 0.000000 20 O 4.415744 3.757910 3.843114 1.294028 0.000000 21 O 4.018718 2.926682 4.365033 2.930693 3.281305 22 O 5.115805 4.135222 5.316944 3.263710 3.029849 23 H 5.105862 4.060858 5.004051 2.665222 2.241631 21 22 23 21 O 0.000000 22 O 1.421730 0.000000 23 H 1.886332 0.965862 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 2.257803 0.045984 -1.846419 2 6 0 2.420993 -0.546963 -0.949476 3 1 0 2.509941 -1.593879 -1.234568 4 1 0 3.354857 -0.235158 -0.485099 5 6 0 1.262289 -0.380910 0.018745 6 6 0 -0.063542 -0.690900 -0.674572 7 1 0 0.052289 -1.667432 -1.147509 8 1 0 -0.206607 0.024885 -1.483723 9 6 0 -1.322552 -0.744893 0.185023 10 1 0 -1.170184 -1.443564 1.010142 11 6 0 -2.530680 -1.195418 -0.617055 12 1 0 -2.368045 -2.197276 -1.012759 13 1 0 -2.712996 -0.519332 -1.449114 14 1 0 -3.414602 -1.211553 0.016639 15 6 0 1.484970 -1.153735 1.304662 16 1 0 1.408068 -2.221999 1.107672 17 1 0 0.749552 -0.882479 2.058104 18 1 0 2.476342 -0.949176 1.704110 19 8 0 1.272942 1.029359 0.481172 20 8 0 1.054154 1.891343 -0.458841 21 8 0 -1.573093 0.464419 0.893350 22 8 0 -1.917828 1.497974 -0.020017 23 1 0 -1.134684 2.063127 -0.006750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8615858 1.0151101 0.8370991 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 617.9507910639 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 617.9344377367 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.005982 0.001036 -0.004981 Ang= 0.90 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -537.187365925 A.U. after 16 cycles NFock= 16 Conv=0.91D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 -0.000033209 0.000387308 -0.000564588 2 6 -0.000103418 -0.000029516 -0.000115371 3 1 0.000151980 -0.000574612 -0.000215913 4 1 0.000428216 0.000236646 0.000226580 5 6 -0.000501197 0.001011816 -0.000156665 6 6 -0.000226310 0.000271526 -0.000196716 7 1 -0.000026464 -0.000590772 -0.000293476 8 1 -0.000068746 0.000838431 -0.000256415 9 6 0.000606703 0.000735296 -0.000892681 10 1 -0.000222873 0.000407831 0.000902366 11 6 0.000004316 0.000491478 -0.000079014 12 1 0.000107165 -0.000461882 -0.000187476 13 1 -0.000259170 0.000385756 -0.000658684 14 1 -0.000469345 0.000057846 0.000333800 15 6 -0.000029942 0.000307791 -0.000092170 16 1 -0.000094207 -0.000506906 -0.000129877 17 1 -0.000425185 0.000153381 0.000491482 18 1 0.000519924 0.000062097 0.000231648 19 8 -0.000271992 -0.000926286 0.002303502 20 8 -0.000823230 0.000579741 -0.001694260 21 8 0.001102923 -0.000050427 0.002669539 22 8 -0.001479794 -0.000351310 -0.002296343 23 1 0.002113855 -0.002435235 0.000670733 ------------------------------------------------------------------- Cartesian Forces: Max 0.002669539 RMS 0.000817825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007198551 RMS 0.001169932 Search for a local minimum. Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 2.62D-04 DEPred=-3.79D-04 R=-6.91D-01 Trust test=-6.91D-01 RLast= 1.94D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65255. Iteration 1 RMS(Cart)= 0.03065488 RMS(Int)= 0.00090474 Iteration 2 RMS(Cart)= 0.00089834 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05513 0.00068 -0.00024 0.00000 -0.00024 2.05490 R2 2.05730 0.00062 -0.00001 0.00000 -0.00001 2.05729 R3 2.05709 0.00053 -0.00036 0.00000 -0.00036 2.05673 R4 2.87066 0.00077 -0.00366 0.00000 -0.00366 2.86699 R5 2.88740 -0.00076 -0.00521 0.00000 -0.00521 2.88218 R6 2.86618 0.00041 -0.00387 0.00000 -0.00387 2.86231 R7 2.80471 -0.00014 0.00066 0.00000 0.00066 2.80536 R8 2.06205 0.00065 0.00010 0.00000 0.00010 2.06216 R9 2.05932 0.00076 -0.00012 0.00000 -0.00012 2.05919 R10 2.88264 -0.00091 -0.00412 0.00000 -0.00412 2.87852 R11 2.06333 0.00037 -0.00015 0.00000 -0.00015 2.06319 R12 2.86957 0.00067 -0.00338 0.00000 -0.00338 2.86619 R13 2.69041 -0.00216 -0.00167 0.00000 -0.00167 2.68874 R14 2.05863 0.00051 -0.00015 0.00000 -0.00015 2.05849 R15 2.05508 0.00079 -0.00009 0.00000 -0.00009 2.05498 R16 2.05550 0.00057 -0.00041 0.00000 -0.00041 2.05510 R17 2.05790 0.00053 -0.00024 0.00000 -0.00024 2.05766 R18 2.05459 0.00067 -0.00007 0.00000 -0.00007 2.05452 R19 2.05644 0.00057 -0.00027 0.00000 -0.00027 2.05616 R20 2.44536 0.00175 0.00309 0.00000 0.00309 2.44845 R21 2.68668 -0.00119 0.00335 0.00000 0.00335 2.69004 R22 1.82521 0.00028 0.00061 0.00000 0.00061 1.82582 A1 1.89715 -0.00008 0.00106 0.00000 0.00106 1.89821 A2 1.90117 -0.00005 0.00077 0.00000 0.00077 1.90194 A3 1.93009 0.00008 -0.00103 0.00000 -0.00103 1.92906 A4 1.89343 -0.00002 0.00103 0.00000 0.00103 1.89446 A5 1.91171 0.00017 -0.00028 0.00000 -0.00028 1.91143 A6 1.92960 -0.00011 -0.00147 0.00000 -0.00147 1.92813 A7 1.92888 0.00008 0.00137 0.00000 0.00137 1.93025 A8 1.95271 -0.00014 0.00289 0.00000 0.00289 1.95560 A9 1.87232 0.00052 -0.00121 0.00000 -0.00121 1.87111 A10 1.99186 0.00042 -0.00045 0.00000 -0.00044 1.99142 A11 1.91812 -0.00096 -0.00073 0.00000 -0.00073 1.91739 A12 1.79154 0.00006 -0.00231 0.00000 -0.00231 1.78922 A13 1.86097 0.00128 0.00091 0.00000 0.00091 1.86188 A14 1.89397 0.00003 0.00006 0.00000 0.00007 1.89404 A15 2.05744 -0.00216 -0.00500 0.00000 -0.00500 2.05244 A16 1.85453 -0.00020 0.00361 0.00000 0.00361 1.85814 A17 1.87567 0.00080 0.00032 0.00000 0.00032 1.87599 A18 1.91061 0.00044 0.00096 0.00000 0.00096 1.91157 A19 1.91061 0.00131 0.00558 0.00000 0.00559 1.91620 A20 1.94927 0.00041 -0.00109 0.00000 -0.00108 1.94819 A21 1.97745 -0.00301 -0.00476 0.00000 -0.00476 1.97269 A22 1.89688 -0.00036 0.00518 0.00000 0.00518 1.90206 A23 1.76411 -0.00012 -0.00193 0.00000 -0.00194 1.76217 A24 1.95497 0.00182 -0.00227 0.00000 -0.00226 1.95271 A25 1.92404 -0.00008 -0.00037 0.00000 -0.00037 1.92367 A26 1.93164 0.00026 -0.00071 0.00000 -0.00070 1.93094 A27 1.92113 -0.00005 -0.00199 0.00000 -0.00199 1.91914 A28 1.89531 -0.00009 0.00116 0.00000 0.00116 1.89647 A29 1.89578 0.00005 0.00112 0.00000 0.00112 1.89690 A30 1.89519 -0.00010 0.00087 0.00000 0.00087 1.89606 A31 1.91357 -0.00008 -0.00175 0.00000 -0.00175 1.91182 A32 1.94024 0.00003 -0.00054 0.00000 -0.00054 1.93970 A33 1.92749 0.00008 -0.00070 0.00000 -0.00070 1.92679 A34 1.89899 0.00000 0.00070 0.00000 0.00070 1.89969 A35 1.89139 0.00001 0.00111 0.00000 0.00111 1.89250 A36 1.89119 -0.00004 0.00127 0.00000 0.00127 1.89246 A37 1.98822 -0.00192 -0.01246 0.00000 -0.01246 1.97576 A38 1.91829 -0.00720 -0.01547 0.00000 -0.01547 1.90282 A39 1.79255 -0.00526 -0.01900 0.00000 -0.01900 1.77355 D1 0.94006 -0.00041 0.00550 0.00000 0.00550 0.94556 D2 -3.10283 0.00011 0.00833 0.00000 0.00833 -3.09450 D3 -1.15086 0.00040 0.00634 0.00000 0.00634 -1.14452 D4 -1.15044 -0.00047 0.00501 0.00000 0.00501 -1.14543 D5 1.08986 0.00004 0.00784 0.00000 0.00784 1.09769 D6 3.04183 0.00033 0.00585 0.00000 0.00585 3.04767 D7 3.04715 -0.00049 0.00482 0.00000 0.00482 3.05197 D8 -0.99574 0.00003 0.00765 0.00000 0.00765 -0.98809 D9 0.95623 0.00032 0.00566 0.00000 0.00566 0.96189 D10 0.90359 0.00015 0.01282 0.00000 0.01282 0.91641 D11 -1.08759 -0.00028 0.00816 0.00000 0.00816 -1.07943 D12 3.01235 0.00078 0.01066 0.00000 0.01066 3.02301 D13 -1.31523 -0.00006 0.00808 0.00000 0.00808 -1.30715 D14 2.97678 -0.00049 0.00341 0.00000 0.00341 2.98019 D15 0.79353 0.00057 0.00592 0.00000 0.00592 0.79945 D16 2.96673 0.00024 0.01172 0.00000 0.01172 2.97845 D17 0.97555 -0.00018 0.00705 0.00000 0.00705 0.98260 D18 -1.20769 0.00087 0.00955 0.00000 0.00955 -1.19814 D19 -1.22780 0.00005 0.00687 0.00000 0.00687 -1.22092 D20 2.95499 0.00008 0.00749 0.00000 0.00749 2.96248 D21 0.85515 0.00006 0.00671 0.00000 0.00671 0.86186 D22 0.97866 0.00038 0.01086 0.00000 0.01086 0.98952 D23 -1.12174 0.00042 0.01148 0.00000 0.01148 -1.11026 D24 3.06160 0.00039 0.01070 0.00000 0.01070 3.07230 D25 3.05322 -0.00053 0.00830 0.00000 0.00830 3.06152 D26 0.95282 -0.00050 0.00892 0.00000 0.00892 0.96173 D27 -1.14702 -0.00052 0.00814 0.00000 0.00814 -1.13888 D28 1.11833 0.00026 -0.00280 0.00000 -0.00280 1.11553 D29 -0.97945 0.00040 -0.00331 0.00000 -0.00331 -0.98276 D30 -3.10500 0.00034 -0.00113 0.00000 -0.00113 -3.10613 D31 -0.94217 -0.00057 -0.01441 0.00000 -0.01441 -0.95658 D32 -3.04376 -0.00126 -0.02398 0.00000 -0.02398 -3.06774 D33 1.01206 -0.00159 -0.01605 0.00000 -0.01605 0.99601 D34 1.15898 0.00029 -0.01632 0.00000 -0.01632 1.14266 D35 -0.94262 -0.00040 -0.02589 0.00000 -0.02589 -0.96851 D36 3.11321 -0.00073 -0.01796 0.00000 -0.01796 3.09525 D37 -3.11719 0.00071 -0.01140 0.00000 -0.01140 -3.12859 D38 1.06440 0.00002 -0.02097 0.00000 -0.02097 1.04343 D39 -1.16296 -0.00031 -0.01304 0.00000 -0.01304 -1.17600 D40 1.06400 0.00133 0.00387 0.00000 0.00387 1.06788 D41 -1.03312 0.00132 0.00312 0.00000 0.00312 -1.03000 D42 -3.12820 0.00131 0.00377 0.00000 0.00377 -3.12443 D43 -1.04561 -0.00032 -0.00590 0.00000 -0.00590 -1.05151 D44 3.14045 -0.00033 -0.00665 0.00000 -0.00665 3.13380 D45 1.04537 -0.00034 -0.00600 0.00000 -0.00600 1.03937 D46 -2.97979 -0.00092 -0.00531 0.00000 -0.00531 -2.98511 D47 1.20626 -0.00092 -0.00606 0.00000 -0.00606 1.20020 D48 -0.88881 -0.00094 -0.00542 0.00000 -0.00542 -0.89423 D49 1.18829 -0.00154 -0.02267 0.00000 -0.02267 1.16562 D50 -3.05274 -0.00139 -0.01932 0.00000 -0.01933 -3.07206 D51 -1.03610 -0.00112 -0.01533 0.00000 -0.01532 -1.05143 D52 -1.88820 0.00280 0.09307 0.00000 0.09307 -1.79513 Item Value Threshold Converged? Maximum Force 0.007199 0.000450 NO RMS Force 0.001170 0.000300 NO Maximum Displacement 0.183110 0.001800 NO RMS Displacement 0.030679 0.001200 NO Predicted change in Energy=-8.080559D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.228523 0.105502 -1.866694 2 6 0 2.409981 -0.505460 -0.985646 3 1 0 2.508845 -1.544695 -1.294551 4 1 0 3.343950 -0.191370 -0.523469 5 6 0 1.261604 -0.375913 -0.002702 6 6 0 -0.065702 -0.693795 -0.683436 7 1 0 0.054051 -1.665845 -1.164683 8 1 0 -0.226466 0.028918 -1.482961 9 6 0 -1.308799 -0.767429 0.193813 10 1 0 -1.147490 -1.480854 1.004375 11 6 0 -2.529272 -1.191199 -0.600736 12 1 0 -2.377424 -2.183665 -1.023274 13 1 0 -2.719607 -0.492904 -1.412342 14 1 0 -3.402704 -1.218061 0.046622 15 6 0 1.509128 -1.162623 1.267745 16 1 0 1.454698 -2.228601 1.052436 17 1 0 0.771819 -0.920038 2.029020 18 1 0 2.498130 -0.941732 1.663960 19 8 0 1.255800 1.026741 0.483480 20 8 0 1.013984 1.890185 -0.451789 21 8 0 -1.543220 0.428335 0.928399 22 8 0 -1.870402 1.474349 0.020008 23 1 0 -1.041440 1.969554 -0.013217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087404 0.000000 3 H 1.768920 1.088672 0.000000 4 H 1.771035 1.088374 1.767330 0.000000 5 C 2.154336 1.517146 2.142554 2.154396 0.000000 6 C 2.702303 2.501161 2.779529 3.450181 1.525184 7 H 2.891162 2.632291 2.461210 3.661785 2.114783 8 H 2.485978 2.735642 3.161279 3.703651 2.137617 9 C 4.185731 3.910125 4.170584 4.742828 2.607465 10 H 4.707126 4.191323 4.319482 4.916311 2.835284 11 C 5.091237 5.001462 5.097937 5.958218 3.923401 12 H 5.212139 5.073168 4.935331 6.078912 4.189518 13 H 5.004849 5.147320 5.334496 6.135776 4.225022 14 H 6.092891 5.946486 6.070572 6.848098 4.739981 15 C 3.456932 2.514194 2.776828 2.741961 1.514667 16 H 3.816827 2.834707 2.662199 3.194223 2.140808 17 H 4.283726 3.455961 3.801786 3.696216 2.159596 18 H 3.692548 2.686730 3.019349 2.462377 2.151026 19 O 2.705215 2.416217 3.368055 2.618799 1.484535 20 O 2.581115 2.823637 3.839695 3.125181 2.323402 21 O 4.705615 4.490361 5.025294 5.135795 3.062809 22 O 4.715355 4.822102 5.479096 5.500860 3.637780 23 H 4.195560 4.357020 5.157159 4.915445 3.287147 6 7 8 9 10 6 C 0.000000 7 H 1.091247 0.000000 8 H 1.089679 1.747058 0.000000 9 C 1.523246 2.123681 2.148763 0.000000 10 H 2.153703 2.486511 3.051973 1.091791 0.000000 11 C 2.514643 2.686426 2.751349 1.516721 2.137663 12 H 2.771148 2.490021 3.119848 2.151507 2.473467 13 H 2.759506 3.021639 2.548144 2.155337 3.047642 14 H 3.455926 3.690112 3.739394 2.146899 2.464212 15 C 2.550881 2.878747 3.463876 3.041417 2.688541 16 H 2.771371 2.682187 3.788265 3.241786 2.707918 17 H 2.847814 3.357255 3.772414 2.778534 2.246812 18 H 3.484964 3.807766 4.274190 4.084657 3.743828 19 O 2.463393 3.377967 2.657001 3.143267 3.512146 20 O 2.810042 3.751671 2.462996 3.588181 4.261021 21 O 2.457691 3.364202 2.776334 1.422822 1.951251 22 O 2.907340 3.868828 2.655318 2.317580 3.197625 23 H 2.914565 3.967632 2.567177 2.757793 3.598897 11 12 13 14 15 11 C 0.000000 12 H 1.089305 0.000000 13 H 1.087450 1.768371 0.000000 14 H 1.087510 1.768691 1.766650 0.000000 15 C 4.449799 4.625643 5.051097 5.061651 0.000000 16 H 4.436350 4.358412 5.149039 5.062333 1.088866 17 H 4.229226 4.564098 4.920923 4.630915 1.087204 18 H 5.519588 5.703915 6.073702 6.124703 1.088074 19 O 4.519022 5.077138 4.659112 5.189571 2.339350 20 O 4.698061 5.331463 4.532271 5.423721 3.538588 21 O 2.435866 3.365630 2.776983 2.635495 3.458775 22 O 2.815063 3.837522 2.577375 3.098021 4.464492 23 H 3.542483 4.478203 3.292036 3.967373 4.237545 16 17 18 19 20 16 H 0.000000 17 H 1.769853 0.000000 18 H 1.765996 1.764621 0.000000 19 O 3.310668 2.532366 2.609943 0.000000 20 O 4.406964 3.756383 3.833907 1.295662 0.000000 21 O 4.007768 2.896357 4.330201 2.896646 3.252878 22 O 5.082720 4.092744 5.255863 3.191912 2.952151 23 H 4.999083 3.975976 4.880273 2.532374 2.103191 21 22 23 21 O 0.000000 22 O 1.423505 0.000000 23 H 1.874508 0.966184 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 2.246126 0.069228 -1.840555 2 6 0 2.409254 -0.538012 -0.953371 3 1 0 2.498424 -1.580495 -1.254178 4 1 0 3.341628 -0.232741 -0.482153 5 6 0 1.251049 -0.387161 0.014894 6 6 0 -0.072056 -0.692687 -0.679538 7 1 0 0.040909 -1.669426 -1.152867 8 1 0 -0.214026 0.026582 -1.485700 9 6 0 -1.326321 -0.744503 0.183255 10 1 0 -1.183819 -1.454417 1.000398 11 6 0 -2.542618 -1.158041 -0.623002 12 1 0 -2.398522 -2.155205 -1.037108 13 1 0 -2.714324 -0.462891 -1.441435 14 1 0 -3.423946 -1.169365 0.014031 15 6 0 1.473353 -1.168335 1.293394 16 1 0 1.407800 -2.234967 1.084519 17 1 0 0.730237 -0.911205 2.044177 18 1 0 2.460338 -0.957402 1.699933 19 8 0 1.257487 1.018716 0.491666 20 8 0 1.037896 1.878816 -0.452129 21 8 0 -1.554070 0.459108 0.907046 22 8 0 -1.856988 1.503030 -0.012103 23 1 0 -1.021399 1.987380 -0.038696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8744892 1.0283137 0.8494983 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.4922913444 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 620.4758828299 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.61D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "24-mhp-avtz-17ooh-p001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002114 0.000358 -0.001729 Ang= 0.32 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003868 -0.000678 0.003253 Ang= -0.58 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -537.187747894 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 0.000067116 0.000284268 -0.000661846 2 6 0.000530267 -0.000225436 -0.000353523 3 1 0.000240217 -0.000517576 -0.000243008 4 1 0.000676154 0.000199313 0.000080014 5 6 0.000132656 0.001130793 0.001299109 6 6 -0.000057722 -0.000636089 -0.000384806 7 1 0.000015135 -0.000358540 -0.000526240 8 1 -0.000122937 0.000357430 -0.000446951 9 6 -0.000067870 0.000250111 0.000865478 10 1 -0.000023797 -0.000442667 0.000291921 11 6 -0.000436522 -0.000264952 -0.000112789 12 1 -0.000062988 -0.000561371 -0.000284969 13 1 -0.000279583 0.000294957 -0.000584809 14 1 -0.000725995 -0.000069042 0.000231502 15 6 0.000209319 -0.000545083 0.000346755 16 1 -0.000021833 -0.000663309 0.000114261 17 1 -0.000255767 0.000095133 0.000570135 18 1 0.000587260 -0.000049137 0.000370742 19 8 -0.000360094 -0.000474159 -0.000781615 20 8 -0.000400246 0.001412606 0.000110227 21 8 -0.000453925 0.000464892 -0.000271725 22 8 -0.000041799 -0.000349613 0.000964069 23 1 0.000852954 0.000667468 -0.000591933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001412606 RMS 0.000496742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002672124 RMS 0.000583511 Search for a local minimum. Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00308 0.00366 0.00379 0.00401 Eigenvalues --- 0.00562 0.01274 0.02108 0.03551 0.03905 Eigenvalues --- 0.04504 0.04706 0.05070 0.05589 0.05613 Eigenvalues --- 0.05630 0.05699 0.05740 0.05744 0.06007 Eigenvalues --- 0.07496 0.08181 0.09098 0.12785 0.15640 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16181 0.16721 Eigenvalues --- 0.16990 0.20482 0.20580 0.22401 0.25459 Eigenvalues --- 0.27989 0.28700 0.29465 0.29607 0.30062 Eigenvalues --- 0.30866 0.33109 0.33911 0.33968 0.34082 Eigenvalues --- 0.34156 0.34184 0.34234 0.34261 0.34269 Eigenvalues --- 0.34328 0.34367 0.34406 0.34889 0.38019 Eigenvalues --- 0.42962 0.50939 0.58856 RFO step: Lambda=-2.49128726D-04 EMin= 2.53371388D-03 Quartic linear search produced a step of -0.02209. Iteration 1 RMS(Cart)= 0.01950910 RMS(Int)= 0.00058906 Iteration 2 RMS(Cart)= 0.00057854 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05490 0.00068 0.00000 0.00154 0.00153 2.05643 R2 2.05729 0.00058 0.00000 0.00108 0.00108 2.05838 R3 2.05673 0.00067 0.00000 0.00150 0.00149 2.05822 R4 2.86699 0.00193 -0.00004 0.00664 0.00660 2.87359 R5 2.88218 0.00174 -0.00006 0.00752 0.00745 2.88964 R6 2.86231 0.00186 -0.00005 0.00653 0.00648 2.86879 R7 2.80536 0.00067 0.00001 0.00048 0.00048 2.80585 R8 2.06216 0.00055 0.00000 0.00100 0.00100 2.06316 R9 2.05919 0.00058 0.00000 0.00113 0.00113 2.06033 R10 2.87852 0.00130 -0.00005 0.00563 0.00558 2.88410 R11 2.06319 0.00050 0.00000 0.00106 0.00106 2.06424 R12 2.86619 0.00177 -0.00004 0.00602 0.00598 2.87217 R13 2.68874 0.00065 -0.00002 0.00112 0.00110 2.68985 R14 2.05849 0.00062 0.00000 0.00123 0.00123 2.05972 R15 2.05498 0.00067 0.00000 0.00144 0.00144 2.05642 R16 2.05510 0.00072 0.00000 0.00161 0.00161 2.05670 R17 2.05766 0.00063 0.00000 0.00130 0.00129 2.05895 R18 2.05452 0.00059 0.00000 0.00119 0.00119 2.05570 R19 2.05616 0.00066 0.00000 0.00144 0.00144 2.05760 R20 2.44845 0.00094 0.00004 -0.00150 -0.00146 2.44699 R21 2.69004 -0.00019 0.00004 -0.00384 -0.00380 2.68623 R22 1.82582 0.00109 0.00001 0.00088 0.00089 1.82671 A1 1.89821 -0.00022 0.00001 -0.00159 -0.00158 1.89663 A2 1.90194 -0.00024 0.00001 -0.00146 -0.00145 1.90048 A3 1.92906 0.00024 -0.00001 0.00158 0.00157 1.93063 A4 1.89446 -0.00021 0.00001 -0.00154 -0.00153 1.89294 A5 1.91143 0.00019 0.00000 0.00100 0.00100 1.91243 A6 1.92813 0.00022 -0.00002 0.00188 0.00186 1.93000 A7 1.93025 0.00005 0.00002 -0.00071 -0.00069 1.92955 A8 1.95560 -0.00037 0.00003 -0.00256 -0.00253 1.95308 A9 1.87111 0.00033 -0.00001 0.00144 0.00142 1.87253 A10 1.99142 0.00037 -0.00001 0.00086 0.00085 1.99227 A11 1.91739 -0.00051 -0.00001 -0.00086 -0.00087 1.91652 A12 1.78922 0.00012 -0.00003 0.00212 0.00209 1.79131 A13 1.86188 0.00027 0.00001 0.00356 0.00355 1.86542 A14 1.89404 -0.00013 0.00000 -0.00305 -0.00305 1.89099 A15 2.05244 -0.00010 -0.00006 0.00249 0.00242 2.05486 A16 1.85814 -0.00011 0.00004 -0.00284 -0.00278 1.85535 A17 1.87599 0.00025 0.00000 0.00397 0.00395 1.87994 A18 1.91157 -0.00017 0.00001 -0.00434 -0.00432 1.90725 A19 1.91620 0.00026 0.00007 -0.00175 -0.00168 1.91452 A20 1.94819 0.00043 -0.00001 0.00199 0.00198 1.95017 A21 1.97269 -0.00111 -0.00006 -0.00198 -0.00204 1.97065 A22 1.90206 -0.00038 0.00006 -0.00305 -0.00299 1.89907 A23 1.76217 0.00011 -0.00002 0.00167 0.00165 1.76382 A24 1.95271 0.00066 -0.00003 0.00279 0.00276 1.95547 A25 1.92367 0.00011 0.00000 0.00058 0.00057 1.92424 A26 1.93094 0.00024 -0.00001 0.00138 0.00137 1.93230 A27 1.91914 0.00028 -0.00002 0.00257 0.00255 1.92169 A28 1.89647 -0.00020 0.00001 -0.00172 -0.00170 1.89477 A29 1.89690 -0.00021 0.00001 -0.00154 -0.00152 1.89538 A30 1.89606 -0.00024 0.00001 -0.00140 -0.00139 1.89466 A31 1.91182 0.00027 -0.00002 0.00217 0.00215 1.91397 A32 1.93970 0.00016 -0.00001 0.00084 0.00083 1.94053 A33 1.92679 0.00021 -0.00001 0.00143 0.00142 1.92821 A34 1.89969 -0.00020 0.00001 -0.00112 -0.00112 1.89857 A35 1.89250 -0.00024 0.00001 -0.00165 -0.00164 1.89086 A36 1.89246 -0.00022 0.00001 -0.00179 -0.00178 1.89068 A37 1.97576 0.00267 -0.00015 0.01526 0.01511 1.99087 A38 1.90282 0.00079 -0.00018 0.00880 0.00862 1.91144 A39 1.77355 0.00084 -0.00022 0.01363 0.01340 1.78695 D1 0.94556 -0.00024 0.00006 -0.00963 -0.00957 0.93599 D2 -3.09450 0.00000 0.00010 -0.01111 -0.01101 -3.10551 D3 -1.14452 0.00015 0.00007 -0.00906 -0.00898 -1.15350 D4 -1.14543 -0.00025 0.00006 -0.00929 -0.00923 -1.15466 D5 1.09769 0.00000 0.00009 -0.01076 -0.01067 1.08702 D6 3.04767 0.00014 0.00007 -0.00871 -0.00864 3.03903 D7 3.05197 -0.00024 0.00006 -0.00919 -0.00913 3.04284 D8 -0.98809 0.00000 0.00009 -0.01066 -0.01057 -0.99866 D9 0.96189 0.00015 0.00007 -0.00861 -0.00855 0.95335 D10 0.91641 -0.00015 0.00015 0.00807 0.00821 0.92463 D11 -1.07943 -0.00010 0.00010 0.01103 0.01112 -1.06831 D12 3.02301 0.00032 0.00013 0.01769 0.01782 3.04083 D13 -1.30715 0.00001 0.00010 0.01146 0.01155 -1.29560 D14 2.98019 0.00006 0.00004 0.01442 0.01446 2.99465 D15 0.79945 0.00048 0.00007 0.02108 0.02116 0.82061 D16 2.97845 -0.00004 0.00014 0.00887 0.00900 2.98745 D17 0.98260 0.00002 0.00008 0.01183 0.01191 0.99451 D18 -1.19814 0.00044 0.00011 0.01849 0.01861 -1.17953 D19 -1.22092 0.00004 0.00008 -0.01128 -0.01120 -1.23212 D20 2.96248 0.00001 0.00009 -0.01183 -0.01174 2.95074 D21 0.86186 0.00004 0.00008 -0.01107 -0.01100 0.85087 D22 0.98952 0.00010 0.00013 -0.01373 -0.01360 0.97592 D23 -1.11026 0.00007 0.00014 -0.01428 -0.01415 -1.12441 D24 3.07230 0.00010 0.00013 -0.01353 -0.01340 3.05890 D25 3.06152 -0.00025 0.00010 -0.01300 -0.01290 3.04861 D26 0.96173 -0.00028 0.00010 -0.01356 -0.01345 0.94828 D27 -1.13888 -0.00024 0.00010 -0.01280 -0.01270 -1.15159 D28 1.11553 0.00030 -0.00003 0.00716 0.00713 1.12265 D29 -0.98276 0.00034 -0.00004 0.00764 0.00760 -0.97516 D30 -3.10613 0.00008 -0.00001 0.00587 0.00586 -3.10027 D31 -0.95658 -0.00034 -0.00017 -0.01704 -0.01721 -0.97379 D32 -3.06774 -0.00032 -0.00028 -0.01332 -0.01360 -3.08135 D33 0.99601 -0.00066 -0.00019 -0.01716 -0.01735 0.97866 D34 1.14266 0.00015 -0.00019 -0.00757 -0.00775 1.13490 D35 -0.96851 0.00017 -0.00030 -0.00385 -0.00415 -0.97266 D36 3.09525 -0.00017 -0.00021 -0.00769 -0.00789 3.08736 D37 -3.12859 0.00007 -0.00013 -0.01100 -0.01114 -3.13973 D38 1.04343 0.00009 -0.00025 -0.00728 -0.00753 1.03590 D39 -1.17600 -0.00026 -0.00015 -0.01112 -0.01128 -1.18727 D40 1.06788 0.00033 0.00005 0.00230 0.00235 1.07022 D41 -1.03000 0.00035 0.00004 0.00318 0.00322 -1.02678 D42 -3.12443 0.00032 0.00004 0.00239 0.00243 -3.12200 D43 -1.05151 -0.00001 -0.00007 0.00527 0.00520 -1.04631 D44 3.13380 0.00001 -0.00008 0.00615 0.00607 3.13987 D45 1.03937 -0.00002 -0.00007 0.00535 0.00528 1.04465 D46 -2.98511 -0.00028 -0.00006 0.00353 0.00347 -2.98164 D47 1.20020 -0.00026 -0.00007 0.00441 0.00434 1.20454 D48 -0.89423 -0.00029 -0.00006 0.00362 0.00355 -0.89068 D49 1.16562 -0.00028 -0.00027 0.00242 0.00216 1.16778 D50 -3.07206 -0.00039 -0.00023 0.00048 0.00025 -3.07181 D51 -1.05143 -0.00050 -0.00018 -0.00100 -0.00117 -1.05260 D52 -1.79513 0.00060 0.00109 0.07850 0.07959 -1.71553 Item Value Threshold Converged? Maximum Force 0.002672 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.098955 0.001800 NO RMS Displacement 0.019435 0.001200 NO Predicted change in Energy=-1.258117D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.220622 0.108701 -1.870859 2 6 0 2.411875 -0.495018 -0.985895 3 1 0 2.525330 -1.534538 -1.290824 4 1 0 3.344309 -0.165875 -0.529268 5 6 0 1.261880 -0.376471 0.001933 6 6 0 -0.067155 -0.704588 -0.679421 7 1 0 0.053587 -1.678761 -1.157315 8 1 0 -0.226679 0.013460 -1.484198 9 6 0 -1.316777 -0.767791 0.194499 10 1 0 -1.163543 -1.484304 1.004659 11 6 0 -2.541220 -1.184894 -0.603511 12 1 0 -2.397423 -2.180955 -1.022064 13 1 0 -2.723848 -0.489083 -1.420026 14 1 0 -3.418971 -1.202106 0.039751 15 6 0 1.521407 -1.168361 1.270858 16 1 0 1.463958 -2.234894 1.055621 17 1 0 0.792195 -0.926748 2.041086 18 1 0 2.514889 -0.950331 1.659466 19 8 0 1.243652 1.025076 0.491767 20 8 0 0.985350 1.901761 -0.425535 21 8 0 -1.540631 0.430869 0.928795 22 8 0 -1.856928 1.486104 0.030420 23 1 0 -1.007894 1.938147 -0.065582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088216 0.000000 3 H 1.769045 1.089246 0.000000 4 H 1.771421 1.089164 1.767465 0.000000 5 C 2.159150 1.520640 2.146775 2.159407 0.000000 6 C 2.704604 2.506678 2.789912 3.456999 1.529129 7 H 2.898311 2.644268 2.479544 3.675884 2.121270 8 H 2.479487 2.732914 3.163422 3.700812 2.139261 9 C 4.188930 3.920533 4.189973 4.755194 2.615279 10 H 4.717928 4.210060 4.345061 4.940843 2.848760 11 C 5.094575 5.015505 5.124898 5.973556 3.934931 12 H 5.223917 5.096375 4.972281 6.104989 4.206570 13 H 5.000837 5.154042 5.353834 6.141697 4.233281 14 H 6.097020 5.962440 6.100463 6.865823 4.753259 15 C 3.462683 2.517789 2.775637 2.751074 1.518096 16 H 3.824821 2.844908 2.668859 3.213788 2.145886 17 H 4.291371 3.460111 3.804574 3.701207 2.163689 18 H 3.697477 2.686235 3.007594 2.468576 2.155635 19 O 2.715919 2.420520 3.372233 2.621763 1.484791 20 O 2.613412 2.844912 3.863730 3.138561 2.334425 21 O 4.699880 4.488385 5.032054 5.132708 3.060219 22 O 4.705158 4.814604 5.483989 5.485905 3.632762 23 H 4.126647 4.296753 5.103375 4.856294 3.242513 6 7 8 9 10 6 C 0.000000 7 H 1.091776 0.000000 8 H 1.090278 1.746142 0.000000 9 C 1.526201 2.129593 2.148649 0.000000 10 H 2.155494 2.488644 3.052118 1.092351 0.000000 11 C 2.521400 2.698819 2.751139 1.519887 2.138657 12 H 2.779787 2.505582 3.121083 2.155193 2.472932 13 H 2.766397 3.032902 2.548043 2.159680 3.050264 14 H 3.464016 3.703893 3.740422 2.152161 2.469340 15 C 2.557773 2.882885 3.470279 3.061747 2.716549 16 H 2.774259 2.682446 3.789990 3.259818 2.733084 17 H 2.861642 3.367615 3.788103 2.807653 2.282534 18 H 3.492525 3.810889 4.281088 4.106229 3.774223 19 O 2.466096 3.383262 2.662645 3.139831 3.514916 20 O 2.822282 3.771448 2.481020 3.579210 4.257774 21 O 2.459014 3.368074 2.779071 1.423406 1.953417 22 O 2.916554 3.882930 2.668419 2.323516 3.202069 23 H 2.871556 3.924366 2.515391 2.735901 3.589264 11 12 13 14 15 11 C 0.000000 12 H 1.089955 0.000000 13 H 1.088210 1.768434 0.000000 14 H 1.088361 1.768943 1.767073 0.000000 15 C 4.474201 4.651889 5.071929 5.091572 0.000000 16 H 4.460569 4.385197 5.168598 5.093294 1.089550 17 H 4.262885 4.596693 4.953120 4.670662 1.087832 18 H 5.544396 5.730257 6.094291 6.156100 1.088834 19 O 4.517616 5.082101 4.657111 5.186975 2.344205 20 O 4.689969 5.335501 4.523637 5.408191 3.548345 21 O 2.441277 3.370693 2.786265 2.642947 3.471400 22 O 2.829197 3.853204 2.599366 3.109106 4.471914 23 H 3.520489 4.451141 3.266567 3.960502 4.223012 16 17 18 19 20 16 H 0.000000 17 H 1.770212 0.000000 18 H 1.766121 1.764614 0.000000 19 O 3.315700 2.532552 2.623318 0.000000 20 O 4.419819 3.757924 3.849825 1.294890 0.000000 21 O 4.018698 2.919313 4.346129 2.880330 3.221539 22 O 5.091674 4.108830 5.263344 3.168435 2.908472 23 H 4.978094 3.985724 4.871252 2.492748 2.025812 21 22 23 21 O 0.000000 22 O 1.421493 0.000000 23 H 1.882679 0.966653 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 2.234691 0.066780 -1.856932 2 6 0 2.412088 -0.528391 -0.963336 3 1 0 2.517493 -1.572529 -1.255093 4 1 0 3.343877 -0.203390 -0.502442 5 6 0 1.254887 -0.386540 0.012937 6 6 0 -0.071515 -0.709128 -0.676142 7 1 0 0.043339 -1.690037 -1.141546 8 1 0 -0.216705 0.000980 -1.490619 9 6 0 -1.329218 -0.749334 0.187486 10 1 0 -1.190348 -1.457780 1.007273 11 6 0 -2.550944 -1.163334 -0.616283 12 1 0 -2.413773 -2.165664 -1.021895 13 1 0 -2.719363 -0.475363 -1.442438 14 1 0 -3.434346 -1.164050 0.019430 15 6 0 1.495307 -1.166034 1.293251 16 1 0 1.428771 -2.234388 1.089995 17 1 0 0.761992 -0.907970 2.054191 18 1 0 2.487583 -0.953555 1.687966 19 8 0 1.246821 1.020789 0.486185 20 8 0 1.005463 1.889195 -0.443523 21 8 0 -1.547084 0.460101 0.905740 22 8 0 -1.844763 1.507847 -0.007637 23 1 0 -0.990336 1.950076 -0.101479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8669697 1.0294728 0.8484937 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.0714716239 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 620.0550610405 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000665 -0.001576 -0.001548 Ang= 0.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -537.187788121 A.U. after 16 cycles NFock= 16 Conv=0.63D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 -0.000024792 0.000168984 -0.000167636 2 6 -0.000298262 0.000202070 0.000008706 3 1 -0.000038649 -0.000221962 -0.000011605 4 1 0.000027907 0.000091067 0.000155116 5 6 -0.000458051 0.000012969 -0.000405564 6 6 0.000040385 0.000266517 -0.000206441 7 1 0.000079275 -0.000106934 -0.000010893 8 1 0.000034486 0.000232659 -0.000367205 9 6 -0.000055573 -0.000202113 0.000227227 10 1 0.000093804 0.000092504 0.000358312 11 6 0.000379810 0.000292732 -0.000145173 12 1 0.000109176 -0.000213562 -0.000047129 13 1 -0.000083572 0.000177647 -0.000141470 14 1 0.000010010 0.000081112 0.000190625 15 6 -0.000170988 0.000450738 -0.000167991 16 1 -0.000086529 -0.000061403 -0.000210732 17 1 -0.000311410 0.000088808 0.000084005 18 1 0.000155446 0.000064801 0.000022406 19 8 0.000875891 -0.000612218 0.001902895 20 8 -0.000256829 -0.000460266 -0.001238667 21 8 0.000454287 0.000390891 0.000175258 22 8 -0.002009312 -0.001287479 -0.000535480 23 1 0.001533490 0.000552438 0.000531435 ------------------------------------------------------------------- Cartesian Forces: Max 0.002009312 RMS 0.000510264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002925677 RMS 0.000412787 Search for a local minimum. Step number 7 out of a maximum of 123 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 3 2 5 4 6 7 DE= -4.02D-05 DEPred=-1.26D-04 R= 3.20D-01 Trust test= 3.20D-01 RLast= 1.14D-01 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00254 0.00309 0.00366 0.00379 0.00402 Eigenvalues --- 0.00580 0.01609 0.02076 0.03583 0.03894 Eigenvalues --- 0.04481 0.04678 0.04969 0.05582 0.05596 Eigenvalues --- 0.05623 0.05681 0.05724 0.05728 0.05996 Eigenvalues --- 0.07495 0.07845 0.09132 0.12779 0.15779 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16072 0.16283 0.16948 Eigenvalues --- 0.17211 0.20314 0.21505 0.22903 0.25763 Eigenvalues --- 0.27581 0.28755 0.29464 0.29615 0.30353 Eigenvalues --- 0.30824 0.33458 0.33928 0.33951 0.34065 Eigenvalues --- 0.34158 0.34171 0.34229 0.34264 0.34272 Eigenvalues --- 0.34358 0.34367 0.34422 0.34492 0.37999 Eigenvalues --- 0.42611 0.51797 0.58708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.66921144D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59397 0.40603 Iteration 1 RMS(Cart)= 0.01148414 RMS(Int)= 0.00015083 Iteration 2 RMS(Cart)= 0.00014856 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05643 0.00023 -0.00062 0.00126 0.00064 2.05707 R2 2.05838 0.00021 -0.00044 0.00107 0.00063 2.05901 R3 2.05822 0.00012 -0.00061 0.00104 0.00044 2.05866 R4 2.87359 -0.00026 -0.00268 0.00238 -0.00030 2.87329 R5 2.88964 -0.00058 -0.00303 0.00181 -0.00122 2.88842 R6 2.86879 -0.00058 -0.00263 0.00167 -0.00096 2.86782 R7 2.80585 -0.00080 -0.00020 -0.00053 -0.00073 2.80512 R8 2.06316 0.00011 -0.00041 0.00088 0.00048 2.06363 R9 2.06033 0.00042 -0.00046 0.00139 0.00093 2.06126 R10 2.88410 0.00000 -0.00227 0.00222 -0.00005 2.88405 R11 2.06424 0.00022 -0.00043 0.00101 0.00058 2.06482 R12 2.87217 -0.00035 -0.00243 0.00196 -0.00047 2.87170 R13 2.68985 -0.00020 -0.00045 0.00033 -0.00012 2.68973 R14 2.05972 0.00023 -0.00050 0.00116 0.00066 2.06037 R15 2.05642 0.00023 -0.00058 0.00125 0.00067 2.05709 R16 2.05670 0.00010 -0.00065 0.00108 0.00043 2.05713 R17 2.05895 0.00011 -0.00052 0.00096 0.00043 2.05938 R18 2.05570 0.00029 -0.00048 0.00122 0.00074 2.05644 R19 2.05760 0.00016 -0.00058 0.00111 0.00052 2.05812 R20 2.44699 0.00062 0.00059 0.00112 0.00171 2.44870 R21 2.68623 -0.00044 0.00154 -0.00107 0.00047 2.68670 R22 1.82671 0.00155 -0.00036 0.00263 0.00227 1.82898 A1 1.89663 0.00006 0.00064 -0.00020 0.00044 1.89707 A2 1.90048 0.00005 0.00059 -0.00058 0.00001 1.90049 A3 1.93063 0.00004 -0.00064 0.00083 0.00020 1.93083 A4 1.89294 0.00012 0.00062 -0.00025 0.00037 1.89330 A5 1.91243 -0.00007 -0.00041 0.00033 -0.00008 1.91235 A6 1.93000 -0.00019 -0.00076 -0.00015 -0.00090 1.92909 A7 1.92955 -0.00009 0.00028 -0.00006 0.00022 1.92978 A8 1.95308 0.00045 0.00103 0.00100 0.00203 1.95510 A9 1.87253 -0.00025 -0.00058 -0.00055 -0.00113 1.87141 A10 1.99227 -0.00033 -0.00035 -0.00043 -0.00077 1.99149 A11 1.91652 0.00032 0.00035 0.00013 0.00048 1.91700 A12 1.79131 -0.00010 -0.00085 -0.00013 -0.00098 1.79033 A13 1.86542 0.00005 -0.00144 0.00049 -0.00095 1.86448 A14 1.89099 0.00022 0.00124 0.00011 0.00135 1.89234 A15 2.05486 -0.00062 -0.00098 -0.00147 -0.00245 2.05241 A16 1.85535 -0.00009 0.00113 -0.00055 0.00058 1.85593 A17 1.87994 0.00009 -0.00160 0.00088 -0.00072 1.87922 A18 1.90725 0.00037 0.00176 0.00059 0.00235 1.90960 A19 1.91452 0.00002 0.00068 0.00096 0.00164 1.91616 A20 1.95017 -0.00050 -0.00080 -0.00056 -0.00136 1.94881 A21 1.97065 0.00061 0.00083 -0.00067 0.00016 1.97082 A22 1.89907 0.00034 0.00121 0.00099 0.00220 1.90127 A23 1.76382 -0.00019 -0.00067 -0.00044 -0.00111 1.76271 A24 1.95547 -0.00023 -0.00112 -0.00014 -0.00126 1.95421 A25 1.92424 -0.00008 -0.00023 0.00005 -0.00018 1.92406 A26 1.93230 0.00008 -0.00056 0.00097 0.00041 1.93272 A27 1.92169 -0.00025 -0.00104 -0.00018 -0.00122 1.92047 A28 1.89477 0.00005 0.00069 -0.00017 0.00052 1.89529 A29 1.89538 0.00015 0.00062 -0.00019 0.00043 1.89581 A30 1.89466 0.00006 0.00057 -0.00051 0.00005 1.89472 A31 1.91397 -0.00027 -0.00087 -0.00033 -0.00120 1.91276 A32 1.94053 -0.00016 -0.00034 -0.00020 -0.00054 1.94000 A33 1.92821 0.00004 -0.00058 0.00089 0.00032 1.92853 A34 1.89857 0.00015 0.00045 -0.00032 0.00014 1.89871 A35 1.89086 0.00014 0.00067 -0.00006 0.00060 1.89146 A36 1.89068 0.00012 0.00072 0.00001 0.00073 1.89141 A37 1.99087 -0.00293 -0.00613 -0.00157 -0.00771 1.98316 A38 1.91144 -0.00084 -0.00350 -0.00074 -0.00424 1.90720 A39 1.78695 -0.00112 -0.00544 -0.00146 -0.00690 1.78005 D1 0.93599 0.00014 0.00388 -0.00316 0.00072 0.93671 D2 -3.10551 -0.00001 0.00447 -0.00299 0.00149 -3.10403 D3 -1.15350 -0.00005 0.00365 -0.00295 0.00070 -1.15281 D4 -1.15466 0.00009 0.00375 -0.00364 0.00010 -1.15455 D5 1.08702 -0.00006 0.00433 -0.00346 0.00087 1.08789 D6 3.03903 -0.00010 0.00351 -0.00343 0.00008 3.03911 D7 3.04284 0.00011 0.00371 -0.00344 0.00026 3.04311 D8 -0.99866 -0.00004 0.00429 -0.00327 0.00103 -0.99763 D9 0.95335 -0.00008 0.00347 -0.00323 0.00024 0.95358 D10 0.92463 0.00016 -0.00333 -0.00756 -0.01089 0.91373 D11 -1.06831 0.00013 -0.00452 -0.00723 -0.01174 -1.08005 D12 3.04083 -0.00010 -0.00723 -0.00701 -0.01424 3.02659 D13 -1.29560 -0.00012 -0.00469 -0.00853 -0.01322 -1.30882 D14 2.99465 -0.00014 -0.00587 -0.00820 -0.01407 2.98058 D15 0.82061 -0.00037 -0.00859 -0.00798 -0.01657 0.80404 D16 2.98745 0.00000 -0.00365 -0.00819 -0.01185 2.97560 D17 0.99451 -0.00003 -0.00484 -0.00786 -0.01269 0.98182 D18 -1.17953 -0.00026 -0.00755 -0.00764 -0.01519 -1.19472 D19 -1.23212 -0.00008 0.00455 -0.00378 0.00077 -1.23135 D20 2.95074 0.00002 0.00477 -0.00304 0.00173 2.95247 D21 0.85087 -0.00005 0.00446 -0.00351 0.00095 0.85182 D22 0.97592 -0.00008 0.00552 -0.00336 0.00217 0.97808 D23 -1.12441 0.00001 0.00574 -0.00261 0.00313 -1.12128 D24 3.05890 -0.00006 0.00544 -0.00309 0.00235 3.06125 D25 3.04861 0.00008 0.00524 -0.00350 0.00174 3.05035 D26 0.94828 0.00017 0.00546 -0.00276 0.00270 0.95099 D27 -1.15159 0.00010 0.00516 -0.00324 0.00192 -1.14967 D28 1.12265 -0.00011 -0.00289 0.01324 0.01034 1.13300 D29 -0.97516 -0.00004 -0.00309 0.01356 0.01047 -0.96469 D30 -3.10027 0.00025 -0.00238 0.01407 0.01169 -3.08858 D31 -0.97379 0.00020 0.00699 -0.00005 0.00693 -0.96686 D32 -3.08135 0.00009 0.00552 -0.00159 0.00394 -3.07741 D33 0.97866 0.00032 0.00704 -0.00039 0.00666 0.98532 D34 1.13490 -0.00008 0.00315 0.00029 0.00343 1.13834 D35 -0.97266 -0.00019 0.00168 -0.00125 0.00044 -0.97222 D36 3.08736 0.00004 0.00320 -0.00004 0.00316 3.09051 D37 -3.13973 0.00005 0.00452 0.00042 0.00495 -3.13478 D38 1.03590 -0.00006 0.00306 -0.00111 0.00195 1.03785 D39 -1.18727 0.00017 0.00458 0.00009 0.00467 -1.18260 D40 1.07022 -0.00007 -0.00095 0.00213 0.00118 1.07140 D41 -1.02678 -0.00014 -0.00131 0.00168 0.00037 -1.02641 D42 -3.12200 -0.00010 -0.00099 0.00182 0.00083 -3.12117 D43 -1.04631 0.00000 -0.00211 0.00062 -0.00149 -1.04780 D44 3.13987 -0.00007 -0.00246 0.00017 -0.00230 3.13758 D45 1.04465 -0.00003 -0.00214 0.00030 -0.00184 1.04281 D46 -2.98164 0.00015 -0.00141 0.00066 -0.00075 -2.98239 D47 1.20454 0.00009 -0.00176 0.00021 -0.00155 1.20299 D48 -0.89068 0.00012 -0.00144 0.00034 -0.00110 -0.89178 D49 1.16778 -0.00007 -0.00088 -0.00156 -0.00244 1.16534 D50 -3.07181 0.00011 -0.00010 -0.00098 -0.00108 -3.07290 D51 -1.05260 0.00030 0.00048 -0.00013 0.00034 -1.05226 D52 -1.71553 -0.00069 -0.03232 -0.00766 -0.03998 -1.75551 Item Value Threshold Converged? Maximum Force 0.002926 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.068613 0.001800 NO RMS Displacement 0.011502 0.001200 NO Predicted change in Energy=-4.781056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.227986 0.100044 -1.874045 2 6 0 2.414053 -0.502336 -0.986650 3 1 0 2.522933 -1.543736 -1.288009 4 1 0 3.346936 -0.176207 -0.528226 5 6 0 1.262800 -0.374890 -0.001645 6 6 0 -0.066064 -0.698594 -0.683996 7 1 0 0.055346 -1.670113 -1.167665 8 1 0 -0.227724 0.024572 -1.484418 9 6 0 -1.312411 -0.770641 0.193863 10 1 0 -1.154494 -1.488628 1.002231 11 6 0 -2.536883 -1.187524 -0.603742 12 1 0 -2.390696 -2.181496 -1.027310 13 1 0 -2.723955 -0.487979 -1.416520 14 1 0 -3.412765 -1.210336 0.042269 15 6 0 1.513586 -1.161745 1.271553 16 1 0 1.451826 -2.228960 1.059759 17 1 0 0.781346 -0.913451 2.037320 18 1 0 2.506636 -0.946462 1.663555 19 8 0 1.251790 1.028328 0.482415 20 8 0 0.987155 1.895108 -0.443732 21 8 0 -1.539793 0.424436 0.932780 22 8 0 -1.860635 1.478156 0.033844 23 1 0 -1.018988 1.951852 -0.029273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088555 0.000000 3 H 1.769872 1.089581 0.000000 4 H 1.771890 1.089396 1.768159 0.000000 5 C 2.159405 1.520481 2.146828 2.158793 0.000000 6 C 2.704941 2.506211 2.789624 3.456258 1.528485 7 H 2.890121 2.638175 2.473750 3.670859 2.120177 8 H 2.487572 2.739414 3.172425 3.705780 2.140058 9 C 4.191509 3.918179 4.183716 4.752292 2.612767 10 H 4.715721 4.202731 4.332633 4.932304 2.844555 11 C 5.096615 5.012770 5.118286 5.970577 3.931983 12 H 5.220595 5.089876 4.961699 6.098417 4.202838 13 H 5.007677 5.155979 5.353595 6.143451 4.231888 14 H 6.099789 5.959173 6.092069 6.862102 4.749822 15 C 3.463707 2.518957 2.777779 2.751666 1.517586 16 H 3.825427 2.845154 2.669985 3.213555 2.144734 17 H 4.291704 3.461090 3.806337 3.702406 2.163151 18 H 3.699653 2.688756 3.011433 2.470486 2.155623 19 O 2.714328 2.419078 3.371308 2.619530 1.484404 20 O 2.609159 2.842276 3.859672 3.141027 2.329015 21 O 4.709528 4.491772 5.031038 5.135702 3.060490 22 O 4.717632 4.820447 5.485872 5.492871 3.631925 23 H 4.168359 4.327283 5.133104 4.882508 3.258995 6 7 8 9 10 6 C 0.000000 7 H 1.092028 0.000000 8 H 1.090769 1.747118 0.000000 9 C 1.526174 2.129217 2.150707 0.000000 10 H 2.156896 2.491004 3.054849 1.092658 0.000000 11 C 2.520008 2.696396 2.752632 1.519638 2.140283 12 H 2.778628 2.502865 3.123161 2.155104 2.475338 13 H 2.765020 3.030493 2.549214 2.160021 3.052027 14 H 3.462622 3.701774 3.741692 2.151232 2.469567 15 C 2.556164 2.886985 3.469133 3.049694 2.701488 16 H 2.772489 2.687728 3.791060 3.243065 2.710038 17 H 2.858292 3.372172 3.781634 2.793304 2.269299 18 H 3.491593 3.814223 4.281281 4.095854 3.759676 19 O 2.465668 3.381691 2.657992 3.145581 3.520722 20 O 2.809678 3.755417 2.461273 3.577814 4.257599 21 O 2.459073 3.368007 2.779256 1.423345 1.952714 22 O 2.911016 3.876365 2.661658 2.320182 3.199721 23 H 2.891642 3.945727 2.541251 2.747337 3.594339 11 12 13 14 15 11 C 0.000000 12 H 1.090302 0.000000 13 H 1.088563 1.769335 0.000000 14 H 1.088586 1.769682 1.767576 0.000000 15 C 4.463596 4.644144 5.063245 5.077640 0.000000 16 H 4.445405 4.372995 5.157531 5.073177 1.089779 17 H 4.249820 4.589308 4.939350 4.653916 1.088221 18 H 5.534964 5.722754 6.087377 6.143086 1.089110 19 O 4.521481 5.084284 4.659581 5.192632 2.342583 20 O 4.684771 5.326269 4.516389 5.407336 3.544529 21 O 2.439980 3.369995 2.784592 2.640741 3.457435 22 O 2.823062 3.847084 2.591248 3.104379 4.459413 23 H 3.534078 4.467911 3.283922 3.966702 4.219072 16 17 18 19 20 16 H 0.000000 17 H 1.770801 0.000000 18 H 1.766916 1.765620 0.000000 19 O 3.314101 2.531710 2.620978 0.000000 20 O 4.414107 3.753129 3.850195 1.295796 0.000000 21 O 4.000802 2.897868 4.334395 2.891445 3.231583 22 O 5.076180 4.088247 5.254311 3.176594 2.917505 23 H 4.976958 3.965094 4.867845 2.504228 2.049294 21 22 23 21 O 0.000000 22 O 1.421742 0.000000 23 H 1.878772 0.967854 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 2.246304 0.058447 -1.851371 2 6 0 2.415102 -0.536735 -0.955705 3 1 0 2.515068 -1.582443 -1.244995 4 1 0 3.346500 -0.216777 -0.489970 5 6 0 1.254294 -0.385480 0.014608 6 6 0 -0.070451 -0.700719 -0.679613 7 1 0 0.044946 -1.678613 -1.151770 8 1 0 -0.214407 0.015860 -1.489285 9 6 0 -1.327483 -0.748941 0.184537 10 1 0 -1.187300 -1.460215 1.002058 11 6 0 -2.547641 -1.159780 -0.622757 12 1 0 -2.408421 -2.159783 -1.034302 13 1 0 -2.717145 -0.466650 -1.444832 14 1 0 -3.431034 -1.165547 0.013328 15 6 0 1.481223 -1.161829 1.298684 16 1 0 1.409246 -2.230408 1.097251 17 1 0 0.743300 -0.896951 2.053359 18 1 0 2.472224 -0.954104 1.699845 19 8 0 1.254390 1.022769 0.483959 20 8 0 1.010607 1.882834 -0.454095 21 8 0 -1.549099 0.456402 0.908377 22 8 0 -1.847177 1.504327 -0.005051 23 1 0 -0.999315 1.967436 -0.063372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8700353 1.0288200 0.8497048 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.1986044093 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 620.1821959305 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.63D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000256 0.000914 0.000577 Ang= 0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -537.187832366 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 -0.000042929 0.000013062 0.000021072 2 6 -0.000019179 0.000024546 0.000052728 3 1 -0.000006447 0.000006220 0.000018617 4 1 -0.000028371 0.000016193 0.000016538 5 6 -0.000198404 0.000079281 0.000094342 6 6 -0.000010150 -0.000130701 -0.000143958 7 1 0.000003644 0.000013774 0.000039172 8 1 0.000023604 -0.000042467 0.000080289 9 6 -0.000022101 -0.000047411 0.000019030 10 1 -0.000016040 0.000009974 -0.000078724 11 6 0.000062305 0.000017266 -0.000016237 12 1 0.000017860 0.000010170 0.000021570 13 1 0.000027779 -0.000010949 0.000045388 14 1 0.000016552 0.000009164 0.000012281 15 6 0.000073081 -0.000010969 -0.000058278 16 1 -0.000003496 0.000006632 -0.000014250 17 1 -0.000001853 0.000037642 -0.000062485 18 1 -0.000005287 -0.000014997 -0.000030597 19 8 0.000060595 -0.000296456 0.000201087 20 8 0.000079915 0.000237479 -0.000207032 21 8 0.000079300 -0.000033549 0.000066170 22 8 -0.000039214 0.000102252 -0.000014342 23 1 -0.000051163 0.000003843 -0.000062382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296456 RMS 0.000077386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291504 RMS 0.000062518 Search for a local minimum. Step number 8 out of a maximum of 123 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 3 2 5 4 6 7 8 DE= -4.42D-05 DEPred=-4.78D-05 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 6.34D-02 DXNew= 2.1213D-01 1.9022D-01 Trust test= 9.25D-01 RLast= 6.34D-02 DXMaxT set to 1.90D-01 ITU= 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00277 0.00326 0.00363 0.00379 0.00400 Eigenvalues --- 0.00577 0.01619 0.02259 0.03613 0.03902 Eigenvalues --- 0.04488 0.04698 0.05014 0.05584 0.05597 Eigenvalues --- 0.05621 0.05688 0.05729 0.05730 0.06003 Eigenvalues --- 0.07498 0.08259 0.09102 0.12783 0.15742 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16041 0.16287 0.16953 Eigenvalues --- 0.17253 0.20494 0.21214 0.23940 0.25614 Eigenvalues --- 0.28004 0.28859 0.29464 0.29609 0.29902 Eigenvalues --- 0.31022 0.33058 0.33903 0.33970 0.34010 Eigenvalues --- 0.34115 0.34159 0.34211 0.34247 0.34267 Eigenvalues --- 0.34330 0.34353 0.34384 0.34425 0.38167 Eigenvalues --- 0.43113 0.51226 0.58694 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.15608572D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.75109 0.13980 0.10910 Iteration 1 RMS(Cart)= 0.00524884 RMS(Int)= 0.00000897 Iteration 2 RMS(Cart)= 0.00001382 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05707 0.00000 -0.00033 0.00035 0.00002 2.05709 R2 2.05901 -0.00001 -0.00028 0.00029 0.00001 2.05902 R3 2.05866 -0.00001 -0.00027 0.00027 0.00000 2.05866 R4 2.87329 -0.00015 -0.00065 0.00023 -0.00041 2.87288 R5 2.88842 -0.00004 -0.00051 0.00016 -0.00035 2.88807 R6 2.86782 -0.00014 -0.00047 0.00004 -0.00042 2.86740 R7 2.80512 -0.00006 0.00013 -0.00034 -0.00021 2.80491 R8 2.06363 -0.00003 -0.00023 0.00019 -0.00004 2.06359 R9 2.06126 -0.00009 -0.00035 0.00023 -0.00012 2.06113 R10 2.88405 -0.00007 -0.00060 0.00025 -0.00034 2.88371 R11 2.06482 -0.00007 -0.00026 0.00014 -0.00012 2.06470 R12 2.87170 -0.00014 -0.00054 0.00015 -0.00039 2.87131 R13 2.68973 0.00005 -0.00009 0.00022 0.00012 2.68986 R14 2.06037 -0.00001 -0.00030 0.00030 0.00001 2.06038 R15 2.05709 -0.00005 -0.00032 0.00025 -0.00007 2.05701 R16 2.05713 -0.00001 -0.00028 0.00029 0.00001 2.05714 R17 2.05938 -0.00001 -0.00025 0.00026 0.00001 2.05940 R18 2.05644 -0.00003 -0.00031 0.00028 -0.00003 2.05641 R19 2.05812 -0.00002 -0.00029 0.00027 -0.00002 2.05810 R20 2.44870 0.00029 -0.00027 0.00071 0.00045 2.44915 R21 2.68670 0.00015 0.00030 0.00005 0.00035 2.68705 R22 1.82898 -0.00004 -0.00066 0.00074 0.00008 1.82906 A1 1.89707 0.00004 0.00006 0.00017 0.00023 1.89730 A2 1.90049 0.00004 0.00016 -0.00005 0.00011 1.90060 A3 1.93083 -0.00006 -0.00022 -0.00008 -0.00030 1.93053 A4 1.89330 0.00002 0.00008 0.00012 0.00019 1.89349 A5 1.91235 0.00000 -0.00009 0.00012 0.00003 1.91238 A6 1.92909 -0.00003 0.00002 -0.00027 -0.00025 1.92885 A7 1.92978 0.00001 0.00002 -0.00001 0.00001 1.92979 A8 1.95510 0.00002 -0.00023 0.00010 -0.00013 1.95498 A9 1.87141 -0.00010 0.00012 -0.00053 -0.00041 1.87100 A10 1.99149 -0.00006 0.00010 -0.00013 -0.00004 1.99146 A11 1.91700 0.00014 -0.00002 0.00066 0.00064 1.91763 A12 1.79033 -0.00001 0.00002 -0.00010 -0.00008 1.79025 A13 1.86448 0.00001 -0.00015 0.00041 0.00026 1.86474 A14 1.89234 0.00006 0.00000 -0.00005 -0.00005 1.89229 A15 2.05241 -0.00015 0.00035 -0.00129 -0.00094 2.05147 A16 1.85593 -0.00001 0.00016 0.00018 0.00034 1.85627 A17 1.87922 0.00005 -0.00025 0.00076 0.00051 1.87973 A18 1.90960 0.00004 -0.00011 0.00013 0.00001 1.90961 A19 1.91616 -0.00003 -0.00023 0.00028 0.00006 1.91622 A20 1.94881 0.00002 0.00012 -0.00022 -0.00010 1.94871 A21 1.97082 0.00000 0.00018 -0.00060 -0.00041 1.97040 A22 1.90127 -0.00001 -0.00022 0.00025 0.00003 1.90130 A23 1.76271 0.00003 0.00010 0.00019 0.00029 1.76300 A24 1.95421 -0.00001 0.00001 0.00017 0.00018 1.95440 A25 1.92406 -0.00003 -0.00002 -0.00012 -0.00013 1.92392 A26 1.93272 -0.00003 -0.00025 0.00016 -0.00009 1.93263 A27 1.92047 -0.00002 0.00002 -0.00021 -0.00018 1.92029 A28 1.89529 0.00003 0.00006 0.00014 0.00019 1.89549 A29 1.89581 0.00002 0.00006 0.00007 0.00013 1.89593 A30 1.89472 0.00002 0.00014 -0.00004 0.00010 1.89482 A31 1.91276 0.00000 0.00007 -0.00015 -0.00009 1.91268 A32 1.94000 -0.00009 0.00004 -0.00049 -0.00045 1.93955 A33 1.92853 0.00000 -0.00023 0.00025 0.00001 1.92855 A34 1.89871 0.00004 0.00009 0.00009 0.00018 1.89889 A35 1.89146 0.00001 0.00003 0.00008 0.00011 1.89157 A36 1.89141 0.00005 0.00001 0.00024 0.00026 1.89167 A37 1.98316 0.00011 0.00027 -0.00058 -0.00031 1.98285 A38 1.90720 0.00000 0.00012 -0.00017 -0.00005 1.90715 A39 1.78005 0.00012 0.00026 -0.00009 0.00017 1.78022 D1 0.93671 0.00006 0.00086 -0.00175 -0.00089 0.93583 D2 -3.10403 0.00000 0.00083 -0.00186 -0.00103 -3.10505 D3 -1.15281 -0.00006 0.00081 -0.00222 -0.00142 -1.15422 D4 -1.15455 0.00005 0.00098 -0.00199 -0.00101 -1.15556 D5 1.08789 0.00000 0.00095 -0.00209 -0.00115 1.08675 D6 3.03911 -0.00006 0.00092 -0.00246 -0.00154 3.03758 D7 3.04311 0.00004 0.00093 -0.00204 -0.00111 3.04199 D8 -0.99763 -0.00001 0.00090 -0.00215 -0.00125 -0.99889 D9 0.95358 -0.00007 0.00087 -0.00251 -0.00164 0.95194 D10 0.91373 0.00003 0.00182 0.00545 0.00726 0.92099 D11 -1.08005 0.00001 0.00171 0.00505 0.00676 -1.07329 D12 3.02659 0.00001 0.00160 0.00591 0.00751 3.03410 D13 -1.30882 0.00004 0.00203 0.00542 0.00746 -1.30137 D14 2.98058 0.00002 0.00192 0.00503 0.00696 2.98754 D15 0.80404 0.00002 0.00182 0.00588 0.00770 0.81174 D16 2.97560 0.00001 0.00197 0.00519 0.00716 2.98276 D17 0.98182 -0.00002 0.00186 0.00480 0.00666 0.98848 D18 -1.19472 -0.00002 0.00175 0.00565 0.00740 -1.18732 D19 -1.23135 -0.00004 0.00103 -0.00253 -0.00150 -1.23285 D20 2.95247 -0.00003 0.00085 -0.00223 -0.00138 2.95109 D21 0.85182 -0.00003 0.00096 -0.00238 -0.00141 0.85040 D22 0.97808 -0.00006 0.00094 -0.00256 -0.00162 0.97646 D23 -1.12128 -0.00005 0.00076 -0.00226 -0.00150 -1.12278 D24 3.06125 -0.00005 0.00088 -0.00241 -0.00153 3.05972 D25 3.05035 0.00007 0.00098 -0.00190 -0.00092 3.04943 D26 0.95099 0.00007 0.00080 -0.00160 -0.00080 0.95018 D27 -1.14967 0.00007 0.00091 -0.00175 -0.00084 -1.15050 D28 1.13300 -0.00009 -0.00335 -0.00564 -0.00899 1.12401 D29 -0.96469 -0.00012 -0.00344 -0.00568 -0.00912 -0.97380 D30 -3.08858 -0.00011 -0.00355 -0.00579 -0.00934 -3.09792 D31 -0.96686 0.00002 0.00015 0.00008 0.00023 -0.96663 D32 -3.07741 0.00004 0.00050 -0.00029 0.00022 -3.07719 D33 0.98532 0.00005 0.00024 0.00015 0.00039 0.98571 D34 1.13834 -0.00002 -0.00001 0.00035 0.00034 1.13867 D35 -0.97222 0.00000 0.00034 -0.00002 0.00033 -0.97189 D36 3.09051 0.00000 0.00008 0.00042 0.00050 3.09101 D37 -3.13478 0.00002 -0.00002 0.00103 0.00102 -3.13376 D38 1.03785 0.00004 0.00034 0.00067 0.00101 1.03886 D39 -1.18260 0.00004 0.00007 0.00111 0.00118 -1.18143 D40 1.07140 -0.00001 -0.00055 0.00112 0.00057 1.07197 D41 -1.02641 -0.00001 -0.00044 0.00092 0.00047 -1.02594 D42 -3.12117 -0.00001 -0.00047 0.00100 0.00052 -3.12065 D43 -1.04780 0.00002 -0.00020 0.00073 0.00054 -1.04726 D44 3.13758 0.00002 -0.00009 0.00053 0.00044 3.13802 D45 1.04281 0.00002 -0.00012 0.00061 0.00049 1.04331 D46 -2.98239 0.00000 -0.00019 0.00027 0.00008 -2.98231 D47 1.20299 -0.00001 -0.00009 0.00007 -0.00002 1.20297 D48 -0.89178 -0.00001 -0.00011 0.00015 0.00004 -0.89174 D49 1.16534 0.00010 0.00037 0.00078 0.00115 1.16649 D50 -3.07290 0.00009 0.00024 0.00097 0.00121 -3.07169 D51 -1.05226 0.00009 0.00004 0.00143 0.00147 -1.05079 D52 -1.75551 0.00006 0.00127 -0.00325 -0.00198 -1.75749 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.019324 0.001800 NO RMS Displacement 0.005251 0.001200 NO Predicted change in Energy=-2.828352D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.224212 0.106152 -1.871772 2 6 0 2.412789 -0.497869 -0.986011 3 1 0 2.524810 -1.538229 -1.289825 4 1 0 3.344706 -0.169726 -0.527065 5 6 0 1.261756 -0.376292 -0.000344 6 6 0 -0.066407 -0.701153 -0.683098 7 1 0 0.054537 -1.674306 -1.163539 8 1 0 -0.226763 0.019817 -1.485672 9 6 0 -1.312939 -0.768730 0.194538 10 1 0 -1.155983 -1.483719 1.005661 11 6 0 -2.537297 -1.187493 -0.601868 12 1 0 -2.391916 -2.183433 -1.021074 13 1 0 -2.723064 -0.491100 -1.417596 14 1 0 -3.413445 -1.206517 0.043911 15 6 0 1.515005 -1.166505 1.270017 16 1 0 1.454219 -2.233147 1.055042 17 1 0 0.783146 -0.921120 2.037063 18 1 0 2.508244 -0.951161 1.661485 19 8 0 1.248401 1.025242 0.488175 20 8 0 0.992128 1.895210 -0.437666 21 8 0 -1.539119 0.429726 0.928461 22 8 0 -1.860172 1.479781 0.025032 23 1 0 -1.018865 1.953972 -0.039499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088565 0.000000 3 H 1.770031 1.089587 0.000000 4 H 1.771963 1.089394 1.768285 0.000000 5 C 2.159009 1.520263 2.146664 2.158423 0.000000 6 C 2.704001 2.505891 2.789842 3.455785 1.528301 7 H 2.894670 2.641377 2.477239 3.673428 2.120198 8 H 2.482701 2.735854 3.168126 3.702735 2.139811 9 C 4.188854 3.917667 4.186141 4.751124 2.611712 10 H 4.715191 4.204140 4.338256 4.932751 2.843220 11 C 5.094913 5.012633 5.120666 5.969875 3.930989 12 H 5.222502 5.091910 4.966157 6.099827 4.202019 13 H 5.003851 5.153959 5.352848 6.141186 4.230907 14 H 6.097222 5.958852 6.095224 6.861017 4.748551 15 C 3.463159 2.518482 2.776810 2.751523 1.517362 16 H 3.825108 2.845338 2.669734 3.214765 2.144479 17 H 4.290799 3.460326 3.805575 3.701478 2.162622 18 H 3.698986 2.687717 3.009178 2.469830 2.155431 19 O 2.714090 2.418448 3.370739 2.617853 1.484293 20 O 2.602963 2.836509 3.855358 3.131546 2.328877 21 O 4.701985 4.488119 5.030821 5.131242 3.058961 22 O 4.708176 4.815756 5.483184 5.487846 3.632091 23 H 4.158030 4.322459 5.129952 4.877352 3.260812 6 7 8 9 10 6 C 0.000000 7 H 1.092007 0.000000 8 H 1.090705 1.747271 0.000000 9 C 1.525993 2.129421 2.150510 0.000000 10 H 2.156732 2.491407 3.054638 1.092595 0.000000 11 C 2.519607 2.696306 2.752685 1.519433 2.140076 12 H 2.778376 2.502926 3.123788 2.154829 2.474830 13 H 2.764315 3.029784 2.548958 2.159747 3.051755 14 H 3.462167 3.701846 3.741452 2.150923 2.469401 15 C 2.555793 2.883232 3.469141 3.051581 2.702718 16 H 2.771361 2.682073 3.789034 3.246867 2.716107 17 H 2.858217 3.367791 3.783510 2.794941 2.267274 18 H 3.491189 3.811086 4.281082 4.097152 3.760357 19 O 2.465976 3.382459 2.661402 3.140863 3.513365 20 O 2.814574 3.761305 2.470042 3.579049 4.256140 21 O 2.458636 3.367960 2.778191 1.423410 1.952952 22 O 2.911274 3.876478 2.661155 2.320345 3.199976 23 H 2.893282 3.947158 2.541613 2.748520 3.595675 11 12 13 14 15 11 C 0.000000 12 H 1.090306 0.000000 13 H 1.088524 1.769430 0.000000 14 H 1.088590 1.769768 1.767611 0.000000 15 C 4.463804 4.641904 5.063661 5.078835 0.000000 16 H 4.446452 4.370982 5.157360 5.076466 1.089787 17 H 4.249736 4.585483 4.940962 4.654620 1.088206 18 H 5.534989 5.720680 6.087609 6.143953 1.089102 19 O 4.518395 5.081863 4.658733 5.187574 2.342244 20 O 4.689014 5.331739 4.522984 5.409408 3.544528 21 O 2.440013 3.369948 2.784535 2.640610 3.462988 22 O 2.822384 3.846586 2.590392 3.103097 4.465942 23 H 3.534218 4.468432 3.283569 3.966064 4.227612 16 17 18 19 20 16 H 0.000000 17 H 1.770909 0.000000 18 H 1.766984 1.765764 0.000000 19 O 3.313729 2.530582 2.621074 0.000000 20 O 4.414186 3.754953 3.847969 1.296033 0.000000 21 O 4.008364 2.906320 4.338815 2.884226 3.228182 22 O 5.082514 4.098747 5.260277 3.175585 2.919296 23 H 4.984589 3.978129 4.875822 2.506287 2.050873 21 22 23 21 O 0.000000 22 O 1.421927 0.000000 23 H 1.879079 0.967895 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 2.239883 0.068012 -1.852339 2 6 0 2.412647 -0.530135 -0.959396 3 1 0 2.515765 -1.574388 -1.252825 4 1 0 3.343626 -0.208507 -0.493980 5 6 0 1.253277 -0.386621 0.013468 6 6 0 -0.071624 -0.702468 -0.679771 7 1 0 0.042954 -1.681211 -1.150317 8 1 0 -0.215663 0.013042 -1.490287 9 6 0 -1.327570 -0.747973 0.185784 10 1 0 -1.186949 -1.457387 1.004759 11 6 0 -2.548618 -1.159915 -0.619215 12 1 0 -2.410480 -2.161170 -1.028082 13 1 0 -2.718214 -0.468808 -1.442923 14 1 0 -3.431346 -1.163168 0.017817 15 6 0 1.484722 -1.168222 1.293281 16 1 0 1.413863 -2.235991 1.087169 17 1 0 0.748086 -0.907646 2.050684 18 1 0 2.476398 -0.960685 1.692846 19 8 0 1.251108 1.019305 0.489380 20 8 0 1.014106 1.883782 -0.446682 21 8 0 -1.547325 0.459522 0.906727 22 8 0 -1.847259 1.505005 -0.009177 23 1 0 -0.999965 1.968995 -0.069402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8704358 1.0294727 0.8495468 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.2499377760 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 620.2335300574 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.63D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000821 -0.000279 0.000049 Ang= -0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -537.187834273 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 0.000013722 -0.000025105 0.000033556 2 6 0.000020227 -0.000051350 -0.000055435 3 1 0.000001875 0.000008707 0.000006169 4 1 -0.000013640 -0.000004017 -0.000002710 5 6 0.000072760 0.000174539 0.000046092 6 6 0.000012164 0.000020515 -0.000031645 7 1 0.000029329 0.000018340 0.000019653 8 1 -0.000026959 -0.000001877 0.000029184 9 6 -0.000017211 0.000013240 -0.000020065 10 1 -0.000014723 0.000013414 -0.000030539 11 6 -0.000017530 -0.000009162 0.000012626 12 1 0.000001839 0.000015720 0.000014917 13 1 0.000008709 -0.000012682 0.000022471 14 1 -0.000003137 -0.000002367 -0.000012842 15 6 0.000018290 -0.000065200 -0.000004396 16 1 -0.000011667 0.000011846 0.000015383 17 1 0.000016978 0.000001460 -0.000003022 18 1 -0.000024073 -0.000011165 -0.000008037 19 8 0.000012655 -0.000128950 -0.000004582 20 8 -0.000030405 0.000067439 -0.000052227 21 8 -0.000049126 -0.000009902 0.000003315 22 8 0.000014749 0.000025360 0.000019439 23 1 -0.000014826 -0.000048803 0.000002694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174539 RMS 0.000036658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131350 RMS 0.000027479 Search for a local minimum. Step number 9 out of a maximum of 123 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 3 2 5 4 6 7 8 9 DE= -1.91D-06 DEPred=-2.83D-06 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 3.1991D-01 8.3146D-02 Trust test= 6.74D-01 RLast= 2.77D-02 DXMaxT set to 1.90D-01 ITU= 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00291 0.00346 0.00378 0.00390 0.00453 Eigenvalues --- 0.00598 0.01706 0.02298 0.03619 0.03873 Eigenvalues --- 0.04505 0.04680 0.04994 0.05587 0.05598 Eigenvalues --- 0.05624 0.05690 0.05724 0.05731 0.06001 Eigenvalues --- 0.07522 0.08112 0.09087 0.12744 0.15698 Eigenvalues --- 0.15909 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16015 0.16066 0.16529 0.16991 Eigenvalues --- 0.17221 0.20522 0.21861 0.23234 0.25998 Eigenvalues --- 0.28012 0.28852 0.29463 0.29630 0.30528 Eigenvalues --- 0.31357 0.33048 0.33919 0.33960 0.34082 Eigenvalues --- 0.34157 0.34177 0.34234 0.34268 0.34306 Eigenvalues --- 0.34354 0.34390 0.34431 0.34692 0.38095 Eigenvalues --- 0.42950 0.51246 0.57765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.23744752D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67284 0.26616 0.03718 0.02382 Iteration 1 RMS(Cart)= 0.00222103 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05709 -0.00004 -0.00008 0.00000 -0.00008 2.05701 R2 2.05902 -0.00001 -0.00007 0.00005 -0.00002 2.05900 R3 2.05866 -0.00001 -0.00006 0.00004 -0.00002 2.05863 R4 2.87288 0.00003 0.00000 0.00005 0.00004 2.87292 R5 2.88807 0.00005 0.00001 0.00009 0.00010 2.88818 R6 2.86740 0.00003 0.00004 0.00000 0.00005 2.86744 R7 2.80491 -0.00008 0.00010 -0.00030 -0.00020 2.80471 R8 2.06359 -0.00002 -0.00004 -0.00001 -0.00005 2.06354 R9 2.06113 -0.00002 -0.00004 -0.00001 -0.00006 2.06108 R10 2.88371 0.00008 -0.00002 0.00017 0.00015 2.88386 R11 2.06470 -0.00003 -0.00002 -0.00007 -0.00009 2.06462 R12 2.87131 -0.00001 0.00001 -0.00006 -0.00005 2.87127 R13 2.68986 -0.00001 -0.00006 0.00009 0.00003 2.68988 R14 2.06038 -0.00002 -0.00007 0.00004 -0.00003 2.06035 R15 2.05701 -0.00003 -0.00005 -0.00001 -0.00006 2.05695 R16 2.05714 -0.00001 -0.00007 0.00006 0.00000 2.05713 R17 2.05940 -0.00002 -0.00006 0.00004 -0.00002 2.05937 R18 2.05641 -0.00001 -0.00006 0.00004 -0.00003 2.05638 R19 2.05810 -0.00003 -0.00006 0.00001 -0.00005 2.05805 R20 2.44915 0.00009 -0.00022 0.00036 0.00015 2.44930 R21 2.68705 -0.00003 -0.00005 0.00004 -0.00001 2.68704 R22 1.82906 -0.00004 -0.00018 0.00014 -0.00005 1.82901 A1 1.89730 0.00000 -0.00006 0.00012 0.00005 1.89735 A2 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A3 1.93053 0.00001 0.00005 -0.00002 0.00003 1.93056 A4 1.89349 0.00000 -0.00005 0.00005 0.00000 1.89349 A5 1.91238 0.00000 -0.00003 0.00004 0.00001 1.91239 A6 1.92885 -0.00001 0.00009 -0.00018 -0.00008 1.92876 A7 1.92979 0.00001 0.00000 -0.00011 -0.00011 1.92968 A8 1.95498 -0.00003 -0.00002 -0.00024 -0.00026 1.95472 A9 1.87100 0.00002 0.00017 0.00006 0.00023 1.87123 A10 1.99146 -0.00001 0.00004 -0.00019 -0.00015 1.99131 A11 1.91763 -0.00001 -0.00022 0.00032 0.00010 1.91774 A12 1.79025 0.00002 0.00004 0.00021 0.00025 1.79050 A13 1.86474 -0.00007 -0.00011 -0.00023 -0.00034 1.86440 A14 1.89229 -0.00002 0.00001 0.00011 0.00011 1.89241 A15 2.05147 0.00013 0.00040 -0.00012 0.00028 2.05175 A16 1.85627 0.00003 -0.00008 0.00014 0.00006 1.85633 A17 1.87973 -0.00003 -0.00022 0.00011 -0.00010 1.87962 A18 1.90961 -0.00005 -0.00004 0.00000 -0.00004 1.90957 A19 1.91622 -0.00001 -0.00008 -0.00001 -0.00009 1.91613 A20 1.94871 0.00000 0.00007 -0.00002 0.00005 1.94876 A21 1.97040 0.00005 0.00017 0.00003 0.00020 1.97060 A22 1.90130 -0.00001 -0.00007 -0.00019 -0.00027 1.90103 A23 1.76300 -0.00001 -0.00007 0.00006 -0.00001 1.76299 A24 1.95440 -0.00002 -0.00005 0.00013 0.00008 1.95448 A25 1.92392 -0.00001 0.00004 -0.00013 -0.00009 1.92383 A26 1.93263 -0.00001 -0.00003 -0.00002 -0.00005 1.93258 A27 1.92029 0.00002 0.00007 0.00002 0.00010 1.92039 A28 1.89549 0.00001 -0.00005 0.00009 0.00004 1.89553 A29 1.89593 0.00000 -0.00003 0.00002 -0.00001 1.89593 A30 1.89482 0.00000 0.00000 0.00001 0.00001 1.89482 A31 1.91268 0.00002 0.00005 0.00004 0.00009 1.91277 A32 1.93955 0.00000 0.00016 -0.00025 -0.00009 1.93946 A33 1.92855 0.00000 -0.00006 0.00008 0.00003 1.92857 A34 1.89889 -0.00001 -0.00004 0.00002 -0.00002 1.89887 A35 1.89157 0.00000 -0.00003 0.00005 0.00002 1.89159 A36 1.89167 -0.00001 -0.00009 0.00006 -0.00003 1.89164 A37 1.98285 0.00003 0.00021 -0.00006 0.00015 1.98300 A38 1.90715 0.00000 0.00007 0.00010 0.00017 1.90732 A39 1.78022 -0.00005 0.00005 -0.00001 0.00003 1.78025 D1 0.93583 0.00001 0.00047 -0.00067 -0.00019 0.93564 D2 -3.10505 -0.00002 0.00051 -0.00120 -0.00069 -3.10574 D3 -1.15422 0.00001 0.00063 -0.00103 -0.00040 -1.15462 D4 -1.15556 0.00001 0.00054 -0.00082 -0.00028 -1.15584 D5 1.08675 -0.00002 0.00058 -0.00135 -0.00077 1.08597 D6 3.03758 0.00000 0.00070 -0.00118 -0.00048 3.03710 D7 3.04199 0.00001 0.00057 -0.00079 -0.00023 3.04177 D8 -0.99889 -0.00002 0.00060 -0.00132 -0.00072 -0.99961 D9 0.95194 0.00001 0.00073 -0.00116 -0.00043 0.95151 D10 0.92099 -0.00004 -0.00191 -0.00146 -0.00337 0.91762 D11 -1.07329 -0.00003 -0.00176 -0.00157 -0.00333 -1.07662 D12 3.03410 -0.00005 -0.00201 -0.00157 -0.00358 3.03051 D13 -1.30137 0.00000 -0.00191 -0.00089 -0.00280 -1.30417 D14 2.98754 0.00001 -0.00176 -0.00100 -0.00276 2.98478 D15 0.81174 -0.00001 -0.00201 -0.00100 -0.00302 0.80872 D16 2.98276 -0.00002 -0.00183 -0.00125 -0.00309 2.97968 D17 0.98848 -0.00001 -0.00169 -0.00135 -0.00304 0.98544 D18 -1.18732 -0.00003 -0.00194 -0.00136 -0.00330 -1.19062 D19 -1.23285 0.00001 0.00071 -0.00179 -0.00108 -1.23393 D20 2.95109 0.00001 0.00062 -0.00169 -0.00106 2.95003 D21 0.85040 0.00001 0.00067 -0.00165 -0.00098 0.84942 D22 0.97646 -0.00001 0.00072 -0.00230 -0.00158 0.97488 D23 -1.12278 -0.00001 0.00064 -0.00220 -0.00156 -1.12434 D24 3.05972 -0.00001 0.00068 -0.00216 -0.00148 3.05824 D25 3.04943 -0.00002 0.00050 -0.00188 -0.00138 3.04805 D26 0.95018 -0.00002 0.00042 -0.00177 -0.00136 0.94883 D27 -1.15050 -0.00001 0.00046 -0.00174 -0.00128 -1.15178 D28 1.12401 0.00002 0.00214 0.00013 0.00227 1.12628 D29 -0.97380 0.00001 0.00216 0.00004 0.00220 -0.97160 D30 -3.09792 0.00001 0.00220 -0.00002 0.00219 -3.09573 D31 -0.96663 0.00001 -0.00009 0.00020 0.00011 -0.96652 D32 -3.07719 0.00003 0.00001 0.00047 0.00048 -3.07671 D33 0.98571 0.00003 -0.00012 0.00028 0.00016 0.98587 D34 1.13867 -0.00001 -0.00013 -0.00009 -0.00022 1.13845 D35 -0.97189 0.00000 -0.00003 0.00018 0.00015 -0.97175 D36 3.09101 0.00000 -0.00017 -0.00001 -0.00017 3.09084 D37 -3.13376 -0.00002 -0.00037 0.00014 -0.00023 -3.13399 D38 1.03886 -0.00001 -0.00027 0.00041 0.00014 1.03900 D39 -1.18143 -0.00001 -0.00040 0.00022 -0.00018 -1.18161 D40 1.07197 -0.00002 -0.00031 0.00042 0.00011 1.07208 D41 -1.02594 -0.00001 -0.00025 0.00040 0.00015 -1.02579 D42 -3.12065 -0.00002 -0.00028 0.00039 0.00011 -3.12054 D43 -1.04726 0.00000 -0.00021 0.00059 0.00038 -1.04689 D44 3.13802 0.00000 -0.00015 0.00056 0.00041 3.13843 D45 1.04331 0.00000 -0.00018 0.00055 0.00037 1.04368 D46 -2.98231 0.00002 -0.00006 0.00055 0.00049 -2.98182 D47 1.20297 0.00003 0.00000 0.00053 0.00053 1.20350 D48 -0.89174 0.00002 -0.00003 0.00052 0.00049 -0.89125 D49 1.16649 0.00000 -0.00028 0.00005 -0.00023 1.16627 D50 -3.07169 0.00001 -0.00034 0.00009 -0.00025 -3.07194 D51 -1.05079 -0.00002 -0.00047 -0.00005 -0.00053 -1.05131 D52 -1.75749 0.00004 0.00119 0.00170 0.00289 -1.75460 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.008014 0.001800 NO RMS Displacement 0.002221 0.001200 NO Predicted change in Energy=-5.575940D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.225417 0.103258 -1.872733 2 6 0 2.413161 -0.499598 -0.986054 3 1 0 2.524199 -1.540533 -1.288219 4 1 0 3.345279 -0.171701 -0.527367 5 6 0 1.262058 -0.375321 -0.000769 6 6 0 -0.066320 -0.699580 -0.683516 7 1 0 0.055114 -1.671923 -1.165413 8 1 0 -0.227342 0.022501 -1.484917 9 6 0 -1.312724 -0.769365 0.194266 10 1 0 -1.155143 -1.485652 1.004059 11 6 0 -2.536906 -1.187924 -0.602471 12 1 0 -2.390814 -2.183195 -1.022973 13 1 0 -2.723233 -0.490599 -1.417229 14 1 0 -3.412987 -1.208451 0.043349 15 6 0 1.514168 -1.164797 1.270305 16 1 0 1.450831 -2.231529 1.056578 17 1 0 0.783240 -0.916879 2.037403 18 1 0 2.508041 -0.951279 1.661086 19 8 0 1.250164 1.026644 0.486224 20 8 0 0.992505 1.895912 -0.439999 21 8 0 -1.539717 0.427617 0.930370 22 8 0 -1.861362 1.479269 0.029023 23 1 0 -1.019643 1.952525 -0.036646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088522 0.000000 3 H 1.770021 1.089578 0.000000 4 H 1.771920 1.089383 1.768268 0.000000 5 C 2.159016 1.520286 2.146682 2.158374 0.000000 6 C 2.703857 2.505863 2.789920 3.455727 1.528357 7 H 2.891675 2.639489 2.475626 3.671915 2.119973 8 H 2.484543 2.737464 3.170606 3.703814 2.139923 9 C 4.189559 3.917672 4.185026 4.751311 2.612051 10 H 4.714738 4.203052 4.335332 4.932092 2.843479 11 C 5.095139 5.012394 5.119508 5.969795 3.931220 12 H 5.221068 5.090584 4.963942 6.098730 4.201997 13 H 5.004927 5.154468 5.352994 6.141693 4.231098 14 H 6.097831 5.958703 6.093728 6.861102 4.748904 15 C 3.463022 2.518300 2.776217 2.751514 1.517386 16 H 3.825189 2.845701 2.669769 3.215697 2.144557 17 H 4.290655 3.460067 3.805213 3.700998 2.162568 18 H 3.698621 2.687075 3.007637 2.469420 2.155450 19 O 2.714487 2.418590 3.370787 2.617805 1.484187 20 O 2.605074 2.838117 3.856776 3.133401 2.328966 21 O 4.705192 4.489727 5.031019 5.132968 3.059684 22 O 4.712945 4.818489 5.485205 5.490390 3.632649 23 H 4.161901 4.324167 5.130955 4.879107 3.259802 6 7 8 9 10 6 C 0.000000 7 H 1.091980 0.000000 8 H 1.090675 1.747265 0.000000 9 C 1.526072 2.129394 2.150526 0.000000 10 H 2.156700 2.491190 3.054561 1.092549 0.000000 11 C 2.519691 2.696242 2.752803 1.519408 2.139825 12 H 2.778420 2.502849 3.123955 2.154730 2.474330 13 H 2.764272 3.029546 2.548985 2.159667 3.051503 14 H 3.462292 3.701842 3.741546 2.150970 2.469345 15 C 2.555736 2.884223 3.468975 3.050500 2.701677 16 H 2.770657 2.682989 3.788946 3.243261 2.711123 17 H 2.858736 3.370207 3.782916 2.794992 2.269059 18 H 3.491110 3.811205 4.281111 4.096694 3.759808 19 O 2.466023 3.382057 2.660212 3.143134 3.516431 20 O 2.813715 3.759571 2.467702 3.580514 4.258247 21 O 2.458882 3.368064 2.778499 1.423425 1.952927 22 O 2.911575 3.876798 2.661618 2.320488 3.200030 23 H 2.891527 3.945356 2.539729 2.747345 3.594786 11 12 13 14 15 11 C 0.000000 12 H 1.090288 0.000000 13 H 1.088490 1.769413 0.000000 14 H 1.088587 1.769747 1.767586 0.000000 15 C 4.463074 4.641675 5.062900 5.077813 0.000000 16 H 4.443377 4.368650 5.154936 5.072479 1.089774 17 H 4.250385 4.587382 4.940805 4.655060 1.088191 18 H 5.534545 5.720190 6.087239 6.143434 1.089075 19 O 4.520118 5.083057 4.659726 5.190064 2.342412 20 O 4.689689 5.331587 4.522955 5.411012 3.544745 21 O 2.440074 3.369904 2.784789 2.640580 3.460860 22 O 2.822953 3.847162 2.591302 3.103479 4.463862 23 H 3.533365 4.467340 3.282847 3.965635 4.224454 16 17 18 19 20 16 H 0.000000 17 H 1.770876 0.000000 18 H 1.766965 1.765712 0.000000 19 O 3.313799 2.530110 2.621971 0.000000 20 O 4.414247 3.754079 3.849404 1.296111 0.000000 21 O 4.003793 2.903329 4.338161 2.887826 3.232019 22 O 5.079026 4.095001 5.259551 3.177341 2.922007 23 H 4.980430 3.973103 4.874313 2.506526 2.052958 21 22 23 21 O 0.000000 22 O 1.421919 0.000000 23 H 1.879080 0.967871 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 2.242247 0.062756 -1.851883 2 6 0 2.413313 -0.533692 -0.957530 3 1 0 2.515123 -1.578738 -1.248551 4 1 0 3.344340 -0.212444 -0.491972 5 6 0 1.253340 -0.386286 0.014068 6 6 0 -0.071463 -0.701366 -0.679830 7 1 0 0.043476 -1.679685 -1.151106 8 1 0 -0.215297 0.014801 -1.489762 9 6 0 -1.327898 -0.747908 0.185099 10 1 0 -1.187525 -1.458158 1.003329 11 6 0 -2.548430 -1.159611 -0.620757 12 1 0 -2.409765 -2.160555 -1.030160 13 1 0 -2.717719 -0.468027 -1.444081 14 1 0 -3.431528 -1.163525 0.015754 15 6 0 1.482439 -1.166384 1.295248 16 1 0 1.408645 -2.234304 1.091023 17 1 0 0.746389 -0.902433 2.052031 18 1 0 2.474570 -0.960888 1.694662 19 8 0 1.253005 1.020358 0.487526 20 8 0 1.015635 1.883635 -0.449658 21 8 0 -1.548409 0.458729 0.907278 22 8 0 -1.847842 1.505367 -0.007460 23 1 0 -0.999878 1.967965 -0.068562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8700171 1.0289837 0.8493527 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.1876432429 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 620.1712323849 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.63D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000319 0.000170 0.000163 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -537.187834741 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 0.000006870 -0.000004552 -0.000001412 2 6 0.000015496 0.000000089 -0.000027813 3 1 -0.000000564 0.000008434 0.000006111 4 1 -0.000003859 0.000000027 -0.000004932 5 6 0.000006549 0.000073942 0.000019155 6 6 -0.000012534 0.000004521 -0.000001794 7 1 -0.000000742 0.000006308 0.000004972 8 1 -0.000003608 -0.000000652 0.000005686 9 6 -0.000001556 -0.000000865 -0.000005698 10 1 0.000005223 0.000006270 0.000006065 11 6 -0.000008740 0.000010652 0.000000193 12 1 -0.000000735 0.000007797 0.000004430 13 1 -0.000005581 -0.000000806 -0.000001391 14 1 0.000002982 0.000000550 -0.000005236 15 6 0.000010736 -0.000017925 0.000015806 16 1 -0.000005757 0.000008048 0.000003441 17 1 -0.000000577 -0.000001601 0.000001603 18 1 -0.000004593 -0.000009622 -0.000001157 19 8 -0.000009119 -0.000076550 -0.000004999 20 8 -0.000013045 0.000006814 -0.000011503 21 8 0.000011292 -0.000008893 0.000000115 22 8 0.000038731 0.000004137 -0.000006428 23 1 -0.000026869 -0.000016122 0.000004783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076550 RMS 0.000016099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070680 RMS 0.000011666 Search for a local minimum. Step number 10 out of a maximum of 123 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 3 2 5 4 6 7 8 9 10 DE= -4.68D-07 DEPred=-5.58D-07 R= 8.39D-01 Trust test= 8.39D-01 RLast= 1.16D-02 DXMaxT set to 1.90D-01 ITU= 0 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00295 0.00302 0.00378 0.00385 0.00480 Eigenvalues --- 0.00589 0.01763 0.02302 0.03610 0.03855 Eigenvalues --- 0.04528 0.04674 0.05139 0.05592 0.05601 Eigenvalues --- 0.05624 0.05690 0.05711 0.05730 0.05997 Eigenvalues --- 0.07579 0.08491 0.09087 0.12675 0.15674 Eigenvalues --- 0.15969 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16061 0.16093 0.16496 0.16946 Eigenvalues --- 0.17413 0.20535 0.21859 0.23930 0.25879 Eigenvalues --- 0.28082 0.28800 0.29327 0.29581 0.30109 Eigenvalues --- 0.31392 0.33242 0.33906 0.34001 0.34063 Eigenvalues --- 0.34144 0.34179 0.34225 0.34257 0.34278 Eigenvalues --- 0.34357 0.34387 0.34444 0.34616 0.38093 Eigenvalues --- 0.43620 0.51451 0.57124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.06968672D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95832 0.04123 0.01252 -0.00423 -0.00784 Iteration 1 RMS(Cart)= 0.00047741 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05701 0.00000 0.00002 -0.00004 -0.00001 2.05699 R2 2.05900 -0.00001 0.00002 -0.00005 -0.00003 2.05897 R3 2.05863 0.00000 0.00002 -0.00003 -0.00001 2.05862 R4 2.87292 0.00003 0.00005 0.00006 0.00010 2.87303 R5 2.88818 0.00000 0.00004 0.00000 0.00004 2.88821 R6 2.86744 0.00003 0.00004 0.00005 0.00009 2.86753 R7 2.80471 -0.00007 0.00000 -0.00029 -0.00029 2.80442 R8 2.06354 -0.00001 0.00002 -0.00005 -0.00003 2.06351 R9 2.06108 0.00000 0.00002 -0.00004 -0.00002 2.06106 R10 2.88386 -0.00002 0.00004 -0.00005 -0.00001 2.88385 R11 2.06462 0.00000 0.00002 -0.00003 -0.00001 2.06461 R12 2.87127 0.00001 0.00004 -0.00004 0.00001 2.87127 R13 2.68988 -0.00002 0.00001 -0.00007 -0.00006 2.68982 R14 2.06035 -0.00001 0.00002 -0.00004 -0.00002 2.06032 R15 2.05695 0.00000 0.00002 -0.00003 0.00000 2.05694 R16 2.05713 -0.00001 0.00002 -0.00003 -0.00002 2.05712 R17 2.05937 -0.00001 0.00002 -0.00005 -0.00003 2.05934 R18 2.05638 0.00000 0.00002 -0.00001 0.00001 2.05639 R19 2.05805 -0.00001 0.00002 -0.00004 -0.00002 2.05803 R20 2.44930 0.00002 0.00000 0.00004 0.00004 2.44934 R21 2.68704 -0.00001 -0.00002 -0.00004 -0.00007 2.68697 R22 1.82901 -0.00003 0.00004 -0.00009 -0.00005 1.82896 A1 1.89735 0.00000 -0.00001 0.00003 0.00002 1.89737 A2 1.90060 -0.00001 -0.00001 -0.00001 -0.00002 1.90057 A3 1.93056 0.00001 0.00001 0.00007 0.00009 1.93065 A4 1.89349 0.00000 -0.00001 -0.00001 -0.00002 1.89348 A5 1.91239 -0.00001 0.00001 -0.00004 -0.00004 1.91235 A6 1.92876 0.00000 0.00001 -0.00004 -0.00003 1.92873 A7 1.92968 0.00000 0.00000 0.00002 0.00002 1.92971 A8 1.95472 0.00000 0.00002 0.00002 0.00003 1.95475 A9 1.87123 0.00001 -0.00001 0.00008 0.00006 1.87130 A10 1.99131 0.00000 0.00000 -0.00010 -0.00010 1.99121 A11 1.91774 -0.00002 -0.00001 -0.00005 -0.00005 1.91768 A12 1.79050 0.00000 -0.00001 0.00005 0.00004 1.79054 A13 1.86440 0.00001 0.00003 -0.00006 -0.00003 1.86437 A14 1.89241 0.00000 -0.00001 0.00006 0.00004 1.89245 A15 2.05175 -0.00002 -0.00002 -0.00004 -0.00006 2.05169 A16 1.85633 0.00000 -0.00002 0.00007 0.00005 1.85639 A17 1.87962 0.00001 0.00003 0.00003 0.00005 1.87968 A18 1.90957 0.00000 0.00000 -0.00005 -0.00005 1.90952 A19 1.91613 0.00000 0.00001 -0.00001 0.00000 1.91613 A20 1.94876 0.00001 0.00000 0.00004 0.00003 1.94879 A21 1.97060 -0.00002 -0.00002 -0.00006 -0.00008 1.97052 A22 1.90103 0.00000 0.00001 0.00007 0.00009 1.90112 A23 1.76299 0.00000 0.00000 -0.00001 -0.00001 1.76299 A24 1.95448 0.00001 0.00000 -0.00003 -0.00003 1.95445 A25 1.92383 0.00000 0.00001 -0.00006 -0.00006 1.92378 A26 1.93258 0.00001 0.00002 0.00004 0.00005 1.93264 A27 1.92039 0.00000 0.00000 0.00003 0.00003 1.92042 A28 1.89553 0.00000 -0.00001 0.00001 0.00000 1.89553 A29 1.89593 0.00000 -0.00001 -0.00001 -0.00001 1.89591 A30 1.89482 0.00000 -0.00001 -0.00001 -0.00002 1.89481 A31 1.91277 0.00000 0.00000 0.00000 0.00000 1.91276 A32 1.93946 0.00000 0.00000 -0.00006 -0.00006 1.93940 A33 1.92857 0.00001 0.00001 0.00008 0.00009 1.92866 A34 1.89887 0.00000 -0.00001 -0.00004 -0.00005 1.89882 A35 1.89159 0.00000 -0.00001 0.00001 0.00000 1.89159 A36 1.89164 0.00000 0.00000 0.00002 0.00001 1.89165 A37 1.98300 -0.00001 0.00002 -0.00004 -0.00003 1.98298 A38 1.90732 -0.00003 0.00001 -0.00011 -0.00010 1.90722 A39 1.78025 0.00000 0.00002 0.00002 0.00004 1.78029 D1 0.93564 -0.00001 -0.00006 -0.00051 -0.00057 0.93507 D2 -3.10574 0.00000 -0.00004 -0.00061 -0.00065 -3.10639 D3 -1.15462 0.00001 -0.00004 -0.00051 -0.00055 -1.15517 D4 -1.15584 -0.00001 -0.00006 -0.00056 -0.00062 -1.15646 D5 1.08597 -0.00001 -0.00004 -0.00067 -0.00071 1.08526 D6 3.03710 0.00000 -0.00005 -0.00056 -0.00061 3.03649 D7 3.04177 -0.00001 -0.00006 -0.00050 -0.00056 3.04120 D8 -0.99961 0.00000 -0.00004 -0.00061 -0.00065 -1.00026 D9 0.95151 0.00001 -0.00005 -0.00050 -0.00055 0.95096 D10 0.91762 0.00000 0.00007 0.00022 0.00029 0.91791 D11 -1.07662 0.00000 0.00008 0.00014 0.00022 -1.07640 D12 3.03051 0.00001 0.00011 0.00018 0.00029 3.03081 D13 -1.30417 0.00000 0.00004 0.00026 0.00030 -1.30386 D14 2.98478 -0.00001 0.00006 0.00018 0.00023 2.98501 D15 0.80872 0.00001 0.00009 0.00022 0.00031 0.80903 D16 2.97968 0.00001 0.00005 0.00030 0.00035 2.98002 D17 0.98544 0.00000 0.00006 0.00022 0.00028 0.98572 D18 -1.19062 0.00001 0.00010 0.00026 0.00035 -1.19027 D19 -1.23393 0.00000 -0.00003 -0.00079 -0.00082 -1.23476 D20 2.95003 0.00000 -0.00003 -0.00070 -0.00073 2.94930 D21 0.84942 0.00000 -0.00003 -0.00073 -0.00077 0.84865 D22 0.97488 0.00000 -0.00001 -0.00083 -0.00085 0.97404 D23 -1.12434 0.00001 -0.00001 -0.00074 -0.00075 -1.12509 D24 3.05824 0.00001 -0.00001 -0.00077 -0.00079 3.05745 D25 3.04805 -0.00001 -0.00002 -0.00091 -0.00093 3.04712 D26 0.94883 -0.00001 -0.00002 -0.00082 -0.00084 0.94799 D27 -1.15178 -0.00001 -0.00002 -0.00085 -0.00088 -1.15266 D28 1.12628 0.00001 0.00009 0.00043 0.00052 1.12680 D29 -0.97160 0.00001 0.00010 0.00039 0.00048 -0.97112 D30 -3.09573 0.00001 0.00010 0.00050 0.00060 -3.09513 D31 -0.96652 0.00000 -0.00006 0.00023 0.00017 -0.96634 D32 -3.07671 -0.00001 -0.00008 0.00012 0.00004 -3.07668 D33 0.98587 -0.00001 -0.00006 0.00018 0.00012 0.98599 D34 1.13845 0.00000 -0.00001 0.00014 0.00013 1.13858 D35 -0.97175 -0.00001 -0.00003 0.00003 0.00000 -0.97175 D36 3.09084 -0.00001 -0.00002 0.00010 0.00008 3.09092 D37 -3.13399 0.00001 -0.00002 0.00022 0.00020 -3.13379 D38 1.03900 0.00000 -0.00004 0.00011 0.00006 1.03906 D39 -1.18161 0.00000 -0.00003 0.00017 0.00015 -1.18146 D40 1.07208 0.00001 0.00003 0.00016 0.00018 1.07226 D41 -1.02579 0.00001 0.00002 0.00016 0.00018 -1.02560 D42 -3.12054 0.00001 0.00002 0.00013 0.00015 -3.12039 D43 -1.04689 0.00000 0.00001 0.00009 0.00010 -1.04679 D44 3.13843 0.00000 0.00000 0.00009 0.00010 3.13853 D45 1.04368 0.00000 0.00000 0.00006 0.00006 1.04374 D46 -2.98182 -0.00001 0.00000 0.00007 0.00007 -2.98175 D47 1.20350 -0.00001 -0.00001 0.00008 0.00007 1.20357 D48 -0.89125 -0.00001 -0.00001 0.00004 0.00004 -0.89121 D49 1.16627 0.00000 0.00000 0.00027 0.00026 1.16653 D50 -3.07194 -0.00001 0.00000 0.00023 0.00023 -3.07171 D51 -1.05131 -0.00001 0.00002 0.00030 0.00031 -1.05100 D52 -1.75460 0.00000 0.00002 0.00022 0.00024 -1.75436 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002079 0.001800 NO RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-4.749141D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.225310 0.103210 -1.872885 2 6 0 2.413282 -0.499327 -0.986048 3 1 0 2.524780 -1.540284 -1.287911 4 1 0 3.345251 -0.170907 -0.527450 5 6 0 1.262129 -0.375342 -0.000701 6 6 0 -0.066257 -0.699570 -0.683490 7 1 0 0.055174 -1.671931 -1.165315 8 1 0 -0.227286 0.022492 -1.484891 9 6 0 -1.312646 -0.769221 0.194316 10 1 0 -1.155035 -1.485329 1.004252 11 6 0 -2.536889 -1.187801 -0.602321 12 1 0 -2.390887 -2.183189 -1.022544 13 1 0 -2.723161 -0.490684 -1.417267 14 1 0 -3.412979 -1.208082 0.043481 15 6 0 1.514218 -1.165160 1.270219 16 1 0 1.450074 -2.231808 1.056392 17 1 0 0.783676 -0.916868 2.037569 18 1 0 2.508341 -0.952379 1.660731 19 8 0 1.250036 1.026365 0.486567 20 8 0 0.991659 1.895756 -0.439373 21 8 0 -1.539532 0.427900 0.930160 22 8 0 -1.861478 1.479185 0.028549 23 1 0 -1.019796 1.952375 -0.037685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088515 0.000000 3 H 1.770013 1.089562 0.000000 4 H 1.771893 1.089375 1.768239 0.000000 5 C 2.159120 1.520340 2.146692 2.158392 0.000000 6 C 2.703774 2.505943 2.790268 3.455752 1.528376 7 H 2.891586 2.639661 2.476149 3.672132 2.119954 8 H 2.484408 2.737470 3.170952 3.703663 2.139965 9 C 4.189461 3.917734 4.185376 4.751308 2.612018 10 H 4.714669 4.203139 4.335674 4.932179 2.843358 11 C 5.095055 5.012528 5.120036 5.969862 3.931231 12 H 5.221108 5.090851 4.964628 6.098990 4.202023 13 H 5.004764 5.154520 5.353436 6.141633 4.231134 14 H 6.097724 5.958823 6.094255 6.861149 4.748899 15 C 3.463165 2.518410 2.775965 2.751878 1.517432 16 H 3.825436 2.846194 2.670011 3.216763 2.144582 17 H 4.290748 3.460089 3.805116 3.701006 2.162571 18 H 3.698759 2.686956 3.006725 2.469667 2.155545 19 O 2.714846 2.418568 3.370672 2.617559 1.484034 20 O 2.605776 2.838360 3.857051 3.133409 2.328835 21 O 4.704947 4.489582 5.031126 5.132670 3.059576 22 O 4.712812 4.818453 5.485391 5.490170 3.632774 23 H 4.161500 4.323917 5.130862 4.878712 3.259879 6 7 8 9 10 6 C 0.000000 7 H 1.091963 0.000000 8 H 1.090664 1.747278 0.000000 9 C 1.526067 2.129415 2.150476 0.000000 10 H 2.156694 2.491274 3.054517 1.092543 0.000000 11 C 2.519718 2.696319 2.752818 1.519411 2.139888 12 H 2.778486 2.502995 3.124094 2.154683 2.474316 13 H 2.764272 3.029516 2.548983 2.159707 3.051572 14 H 3.462314 3.701949 3.741506 2.150988 2.469465 15 C 2.555710 2.883999 3.469003 3.050491 2.701510 16 H 2.770235 2.682385 3.788604 3.242677 2.710450 17 H 2.858980 3.370356 3.783142 2.795344 2.269249 18 H 3.491109 3.810816 4.281235 4.096811 3.759698 19 O 2.465870 3.381894 2.660242 3.142750 3.515817 20 O 2.813271 3.759305 2.467397 3.579592 4.257239 21 O 2.458780 3.367996 2.778276 1.423392 1.952889 22 O 2.911494 3.876647 2.661398 2.320350 3.199907 23 H 2.891213 3.944958 2.539079 2.747120 3.594681 11 12 13 14 15 11 C 0.000000 12 H 1.090276 0.000000 13 H 1.088488 1.769402 0.000000 14 H 1.088579 1.769721 1.767567 0.000000 15 C 4.463002 4.641443 5.062892 5.077794 0.000000 16 H 4.442652 4.367759 5.154259 5.071813 1.089758 17 H 4.250714 4.587560 4.941197 4.655438 1.088194 18 H 5.534544 5.719904 6.087352 6.143526 1.089062 19 O 4.519846 5.082811 4.659647 5.189680 2.342367 20 O 4.688872 5.330993 4.522306 5.409971 3.544711 21 O 2.440023 3.369814 2.784814 2.640538 3.461051 22 O 2.822586 3.846824 2.590997 3.103028 4.464262 23 H 3.532858 4.466847 3.282261 3.965148 4.225028 16 17 18 19 20 16 H 0.000000 17 H 1.770836 0.000000 18 H 1.766945 1.765712 0.000000 19 O 3.313669 2.529675 2.622484 0.000000 20 O 4.414095 3.753579 3.850018 1.296135 0.000000 21 O 4.003464 2.903800 4.338685 2.887322 3.230658 22 O 5.078810 4.095617 5.260404 3.177475 2.921108 23 H 4.980426 3.973883 4.875445 2.506885 2.051952 21 22 23 21 O 0.000000 22 O 1.421884 0.000000 23 H 1.879062 0.967845 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 2.242005 0.063332 -1.852281 2 6 0 2.413512 -0.532835 -0.957835 3 1 0 2.515968 -1.577860 -1.248642 4 1 0 3.344374 -0.210906 -0.492435 5 6 0 1.253546 -0.386037 0.013950 6 6 0 -0.071265 -0.701308 -0.679890 7 1 0 0.043829 -1.679583 -1.151182 8 1 0 -0.215332 0.014875 -1.489751 9 6 0 -1.327591 -0.748045 0.185177 10 1 0 -1.186962 -1.458154 1.003479 11 6 0 -2.548177 -1.159958 -0.620495 12 1 0 -2.409436 -2.160955 -1.029712 13 1 0 -2.717633 -0.468554 -1.443934 14 1 0 -3.431219 -1.163861 0.016078 15 6 0 1.482905 -1.166534 1.294894 16 1 0 1.408510 -2.234361 1.090482 17 1 0 0.747261 -0.902425 2.052020 18 1 0 2.475276 -0.961606 1.693971 19 8 0 1.252758 1.020315 0.487796 20 8 0 1.014400 1.883750 -0.449023 21 8 0 -1.548174 0.458623 0.907214 22 8 0 -1.848214 1.504905 -0.007676 23 1 0 -1.000383 1.967613 -0.069387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8702383 1.0290745 0.8494159 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.2087674301 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 620.1923563585 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.63D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 -0.000029 -0.000114 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -537.187834778 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 -0.000000555 0.000000814 -0.000001788 2 6 -0.000001195 0.000000390 -0.000002803 3 1 -0.000000847 -0.000001634 -0.000000059 4 1 0.000000344 -0.000000435 -0.000000207 5 6 -0.000004192 0.000036042 0.000004183 6 6 -0.000003907 -0.000007663 0.000000008 7 1 -0.000002487 -0.000002731 -0.000003290 8 1 0.000000632 -0.000001359 0.000000165 9 6 -0.000000807 -0.000005602 -0.000004504 10 1 0.000000015 -0.000003797 0.000003447 11 6 0.000000008 -0.000001604 0.000000245 12 1 -0.000002456 -0.000000553 -0.000001266 13 1 -0.000001010 0.000000225 0.000000551 14 1 0.000000666 0.000001384 0.000000958 15 6 0.000005436 -0.000008905 0.000000670 16 1 -0.000001647 -0.000001875 -0.000000150 17 1 -0.000000488 -0.000000719 -0.000000377 18 1 0.000001640 -0.000002923 0.000000036 19 8 -0.000001683 -0.000013110 -0.000009820 20 8 0.000006248 0.000001290 0.000003328 21 8 0.000002119 0.000000016 0.000008418 22 8 -0.000002668 0.000012497 -0.000006253 23 1 0.000006834 0.000000252 0.000008507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036042 RMS 0.000005890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020497 RMS 0.000004302 Search for a local minimum. Step number 11 out of a maximum of 123 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 3 2 5 4 6 7 8 9 10 11 DE= -3.69D-08 DEPred=-4.75D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.43D-03 DXMaxT set to 1.90D-01 ITU= 0 0 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00194 0.00364 0.00379 0.00385 0.00477 Eigenvalues --- 0.00812 0.01761 0.02370 0.03633 0.03869 Eigenvalues --- 0.04515 0.04711 0.05149 0.05584 0.05603 Eigenvalues --- 0.05625 0.05664 0.05697 0.05730 0.06013 Eigenvalues --- 0.07587 0.08565 0.09092 0.12794 0.15335 Eigenvalues --- 0.15961 0.15997 0.16000 0.16000 0.16004 Eigenvalues --- 0.16026 0.16065 0.16114 0.16562 0.16921 Eigenvalues --- 0.17969 0.20855 0.21828 0.23099 0.25718 Eigenvalues --- 0.27828 0.28621 0.29038 0.29532 0.30056 Eigenvalues --- 0.31560 0.32715 0.33935 0.33953 0.34094 Eigenvalues --- 0.34154 0.34205 0.34240 0.34272 0.34307 Eigenvalues --- 0.34337 0.34388 0.34438 0.34818 0.38109 Eigenvalues --- 0.45114 0.51514 0.57199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.87330159D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.88866 0.15584 -0.03398 -0.01029 -0.00024 Iteration 1 RMS(Cart)= 0.00068202 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00000 0.00000 0.00000 -0.00001 2.05699 R2 2.05897 0.00000 0.00000 -0.00002 -0.00001 2.05896 R3 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R4 2.87303 0.00000 -0.00001 0.00008 0.00007 2.87309 R5 2.88821 0.00001 0.00000 0.00006 0.00005 2.88827 R6 2.86753 0.00001 -0.00001 0.00010 0.00008 2.86761 R7 2.80442 -0.00001 0.00002 -0.00024 -0.00022 2.80420 R8 2.06351 0.00000 0.00000 -0.00001 -0.00001 2.06350 R9 2.06106 0.00000 0.00000 -0.00002 -0.00002 2.06104 R10 2.88385 0.00000 0.00000 0.00001 0.00001 2.88386 R11 2.06461 0.00000 0.00000 0.00001 0.00000 2.06461 R12 2.87127 0.00000 -0.00001 0.00002 0.00002 2.87129 R13 2.68982 0.00001 0.00001 -0.00001 0.00000 2.68982 R14 2.06032 0.00000 0.00000 -0.00001 -0.00001 2.06032 R15 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R16 2.05712 0.00000 0.00000 -0.00001 -0.00001 2.05711 R17 2.05934 0.00000 0.00000 -0.00002 -0.00001 2.05933 R18 2.05639 0.00000 0.00000 0.00001 0.00001 2.05640 R19 2.05803 0.00000 0.00000 -0.00001 -0.00001 2.05802 R20 2.44934 0.00000 0.00001 0.00003 0.00004 2.44938 R21 2.68697 0.00001 0.00001 -0.00003 -0.00002 2.68695 R22 1.82896 0.00000 0.00000 -0.00002 -0.00002 1.82895 A1 1.89737 0.00000 0.00000 0.00002 0.00002 1.89739 A2 1.90057 0.00000 0.00000 -0.00002 -0.00001 1.90056 A3 1.93065 0.00000 -0.00001 0.00007 0.00006 1.93071 A4 1.89348 0.00000 0.00000 -0.00001 -0.00001 1.89347 A5 1.91235 0.00000 0.00000 -0.00003 -0.00003 1.91232 A6 1.92873 0.00000 0.00000 -0.00003 -0.00003 1.92870 A7 1.92971 0.00000 -0.00001 0.00000 -0.00001 1.92970 A8 1.95475 0.00000 -0.00002 0.00000 -0.00002 1.95473 A9 1.87130 0.00000 0.00000 0.00003 0.00003 1.87133 A10 1.99121 0.00000 0.00000 -0.00010 -0.00010 1.99111 A11 1.91768 0.00000 0.00002 0.00003 0.00005 1.91773 A12 1.79054 0.00000 0.00001 0.00006 0.00006 1.79060 A13 1.86437 0.00000 -0.00001 0.00002 0.00001 1.86438 A14 1.89245 0.00000 0.00000 0.00000 0.00000 1.89245 A15 2.05169 0.00000 0.00001 -0.00002 -0.00002 2.05168 A16 1.85639 0.00000 0.00000 0.00002 0.00002 1.85641 A17 1.87968 0.00000 -0.00001 0.00003 0.00003 1.87970 A18 1.90952 0.00000 0.00000 -0.00004 -0.00003 1.90949 A19 1.91613 0.00000 0.00000 0.00001 0.00001 1.91614 A20 1.94879 0.00000 0.00000 0.00002 0.00002 1.94881 A21 1.97052 -0.00001 0.00001 -0.00006 -0.00004 1.97048 A22 1.90112 0.00000 -0.00002 0.00003 0.00001 1.90113 A23 1.76299 0.00000 0.00000 -0.00004 -0.00004 1.76295 A24 1.95445 0.00001 0.00001 0.00003 0.00004 1.95449 A25 1.92378 0.00000 0.00000 -0.00003 -0.00003 1.92375 A26 1.93264 0.00000 -0.00001 0.00005 0.00004 1.93268 A27 1.92042 0.00000 0.00000 0.00001 0.00001 1.92043 A28 1.89553 0.00000 0.00000 -0.00001 0.00000 1.89553 A29 1.89591 0.00000 0.00000 -0.00002 -0.00001 1.89590 A30 1.89481 0.00000 0.00000 -0.00002 -0.00001 1.89480 A31 1.91276 0.00000 0.00000 0.00001 0.00001 1.91277 A32 1.93940 0.00000 0.00000 -0.00005 -0.00006 1.93934 A33 1.92866 0.00000 -0.00001 0.00008 0.00007 1.92874 A34 1.89882 0.00000 0.00001 -0.00005 -0.00004 1.89879 A35 1.89159 0.00000 0.00000 0.00000 0.00000 1.89160 A36 1.89165 0.00000 0.00000 0.00001 0.00001 1.89166 A37 1.98298 0.00001 0.00000 0.00002 0.00003 1.98301 A38 1.90722 0.00002 0.00002 0.00002 0.00004 1.90726 A39 1.78029 -0.00001 0.00000 -0.00002 -0.00002 1.78027 D1 0.93507 0.00000 0.00005 -0.00044 -0.00039 0.93467 D2 -3.10639 0.00000 0.00003 -0.00058 -0.00055 -3.10694 D3 -1.15517 0.00000 0.00003 -0.00049 -0.00046 -1.15564 D4 -1.15646 0.00000 0.00005 -0.00049 -0.00044 -1.15690 D5 1.08526 0.00000 0.00003 -0.00063 -0.00059 1.08467 D6 3.03649 0.00000 0.00003 -0.00054 -0.00051 3.03597 D7 3.04120 0.00000 0.00004 -0.00043 -0.00039 3.04081 D8 -1.00026 0.00000 0.00003 -0.00057 -0.00054 -1.00080 D9 0.95096 0.00000 0.00002 -0.00048 -0.00046 0.95050 D10 0.91791 0.00000 -0.00011 -0.00027 -0.00037 0.91754 D11 -1.07640 0.00000 -0.00010 -0.00030 -0.00040 -1.07680 D12 3.03081 0.00000 -0.00012 -0.00023 -0.00034 3.03046 D13 -1.30386 0.00000 -0.00008 -0.00018 -0.00026 -1.30413 D14 2.98501 0.00000 -0.00008 -0.00021 -0.00029 2.98472 D15 0.80903 0.00000 -0.00009 -0.00014 -0.00023 0.80880 D16 2.98002 0.00000 -0.00010 -0.00021 -0.00031 2.97971 D17 0.98572 0.00000 -0.00010 -0.00024 -0.00034 0.98538 D18 -1.19027 0.00000 -0.00011 -0.00017 -0.00028 -1.19055 D19 -1.23476 0.00000 0.00003 -0.00070 -0.00067 -1.23543 D20 2.94930 0.00000 0.00002 -0.00061 -0.00059 2.94871 D21 0.84865 0.00000 0.00003 -0.00064 -0.00061 0.84804 D22 0.97404 0.00000 0.00001 -0.00079 -0.00078 0.97326 D23 -1.12509 0.00000 0.00000 -0.00070 -0.00070 -1.12579 D24 3.05745 0.00000 0.00001 -0.00073 -0.00072 3.05673 D25 3.04712 0.00000 0.00003 -0.00077 -0.00073 3.04638 D26 0.94799 0.00000 0.00003 -0.00068 -0.00066 0.94733 D27 -1.15266 0.00000 0.00003 -0.00071 -0.00068 -1.15333 D28 1.12680 0.00000 -0.00005 -0.00086 -0.00091 1.12589 D29 -0.97112 0.00000 -0.00005 -0.00090 -0.00095 -0.97207 D30 -3.09513 0.00000 -0.00007 -0.00083 -0.00089 -3.09602 D31 -0.96634 0.00000 -0.00001 -0.00055 -0.00056 -0.96690 D32 -3.07668 0.00000 0.00002 -0.00061 -0.00058 -3.07726 D33 0.98599 -0.00001 0.00000 -0.00062 -0.00062 0.98537 D34 1.13858 0.00000 -0.00002 -0.00051 -0.00053 1.13805 D35 -0.97175 0.00000 0.00001 -0.00057 -0.00056 -0.97231 D36 3.09092 0.00000 -0.00001 -0.00058 -0.00060 3.09032 D37 -3.13379 0.00000 -0.00002 -0.00049 -0.00051 -3.13431 D38 1.03906 0.00000 0.00001 -0.00055 -0.00054 1.03852 D39 -1.18146 -0.00001 -0.00001 -0.00056 -0.00058 -1.18203 D40 1.07226 0.00000 -0.00001 0.00018 0.00017 1.07243 D41 -1.02560 0.00000 -0.00001 0.00017 0.00017 -1.02544 D42 -3.12039 0.00000 -0.00001 0.00015 0.00015 -3.12024 D43 -1.04679 0.00000 0.00001 0.00013 0.00014 -1.04665 D44 3.13853 0.00000 0.00001 0.00012 0.00014 3.13866 D45 1.04374 0.00000 0.00001 0.00010 0.00012 1.04386 D46 -2.98175 0.00000 0.00001 0.00014 0.00016 -2.98159 D47 1.20357 0.00000 0.00002 0.00014 0.00015 1.20372 D48 -0.89121 0.00000 0.00002 0.00012 0.00013 -0.89108 D49 1.16653 -0.00001 -0.00003 -0.00036 -0.00038 1.16615 D50 -3.07171 -0.00001 -0.00002 -0.00039 -0.00041 -3.07212 D51 -1.05100 -0.00001 -0.00004 -0.00036 -0.00040 -1.05140 D52 -1.75436 -0.00001 0.00007 -0.00079 -0.00071 -1.75508 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003550 0.001800 NO RMS Displacement 0.000682 0.001200 YES Predicted change in Energy=-2.747101D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.225176 0.102553 -1.873318 2 6 0 2.413264 -0.499322 -0.986061 3 1 0 2.525163 -1.540442 -1.287190 4 1 0 3.345072 -0.170264 -0.527597 5 6 0 1.261989 -0.375120 -0.000828 6 6 0 -0.066325 -0.699738 -0.683637 7 1 0 0.055372 -1.672068 -1.165442 8 1 0 -0.227559 0.022276 -1.485028 9 6 0 -1.312701 -0.769674 0.194176 10 1 0 -1.155122 -1.486119 1.003822 11 6 0 -2.537016 -1.187823 -0.602593 12 1 0 -2.391153 -2.183112 -1.023089 13 1 0 -2.723205 -0.490462 -1.417346 14 1 0 -3.413113 -1.208172 0.043190 15 6 0 1.514002 -1.164675 1.270323 16 1 0 1.449223 -2.231354 1.056881 17 1 0 0.783725 -0.915748 2.037726 18 1 0 2.508306 -0.952312 1.660586 19 8 0 1.249728 1.026610 0.486017 20 8 0 0.992418 1.895850 -0.440391 21 8 0 -1.539406 0.427156 0.930546 22 8 0 -1.860762 1.479017 0.029414 23 1 0 -1.019087 1.952343 -0.035806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088511 0.000000 3 H 1.770020 1.089555 0.000000 4 H 1.771881 1.089373 1.768225 0.000000 5 C 2.159194 1.520376 2.146698 2.158399 0.000000 6 C 2.703699 2.505991 2.790497 3.455766 1.528405 7 H 2.891093 2.639539 2.476291 3.672109 2.119982 8 H 2.484577 2.737696 3.171546 3.703706 2.139983 9 C 4.189497 3.917763 4.185419 4.751326 2.612035 10 H 4.714682 4.203187 4.335457 4.932389 2.843601 11 C 5.094927 5.012620 5.120417 5.969925 3.931291 12 H 5.220885 5.091065 4.965173 6.099290 4.202297 13 H 5.004603 5.154551 5.353949 6.141511 4.231028 14 H 6.097648 5.958901 6.094542 6.861204 4.748947 15 C 3.463252 2.518459 2.775702 2.752124 1.517476 16 H 3.825610 2.846563 2.670146 3.217593 2.144623 17 H 4.290802 3.460071 3.804985 3.700963 2.162572 18 H 3.698836 2.686815 3.005922 2.469802 2.155633 19 O 2.715114 2.418533 3.370572 2.617325 1.483919 20 O 2.605549 2.837853 3.856744 3.132317 2.328773 21 O 4.705221 4.489471 5.030956 5.132370 3.059235 22 O 4.712742 4.817916 5.485155 5.489180 3.631847 23 H 4.162141 4.323734 5.131005 4.877828 3.259082 6 7 8 9 10 6 C 0.000000 7 H 1.091958 0.000000 8 H 1.090655 1.747280 0.000000 9 C 1.526073 2.129437 2.150452 0.000000 10 H 2.156709 2.491100 3.054506 1.092544 0.000000 11 C 2.519744 2.696622 2.752566 1.519419 2.139902 12 H 2.778570 2.503381 3.123821 2.154669 2.474256 13 H 2.764260 3.029875 2.548672 2.159741 3.051602 14 H 3.462336 3.702213 3.741284 2.151002 2.469533 15 C 2.555691 2.884094 3.468983 3.050306 2.701586 16 H 2.769862 2.682227 3.788370 3.241757 2.709391 17 H 2.859206 3.370876 3.783170 2.795535 2.270112 18 H 3.491117 3.810692 4.281316 4.096805 3.759919 19 O 2.465839 3.381814 2.660091 3.142905 3.516423 20 O 2.813748 3.759494 2.467771 3.580680 4.258567 21 O 2.458748 3.367971 2.778466 1.423390 1.952861 22 O 2.911257 3.876673 2.661388 2.320373 3.199912 23 H 2.891534 3.945490 2.540063 2.747449 3.594768 11 12 13 14 15 11 C 0.000000 12 H 1.090272 0.000000 13 H 1.088485 1.769395 0.000000 14 H 1.088575 1.769706 1.767554 0.000000 15 C 4.463081 4.641894 5.062810 5.077815 0.000000 16 H 4.442174 4.367733 5.153800 5.071171 1.089751 17 H 4.251192 4.588535 4.941351 4.655871 1.088198 18 H 5.534684 5.720287 6.087338 6.143667 1.089057 19 O 4.519758 5.082886 4.659237 5.189647 2.342372 20 O 4.689590 5.331605 4.522696 5.410869 3.544771 21 O 2.440061 3.369816 2.784959 2.640545 3.460155 22 O 2.822904 3.847111 2.591480 3.103381 4.462958 23 H 3.533553 4.467580 3.283285 3.965660 4.223543 16 17 18 19 20 16 H 0.000000 17 H 1.770808 0.000000 18 H 1.766937 1.765715 0.000000 19 O 3.313610 2.529370 2.622930 0.000000 20 O 4.414102 3.753624 3.850200 1.296155 0.000000 21 O 4.001942 2.902788 4.338187 2.887251 3.232130 22 O 5.077257 4.094085 5.259358 3.176210 2.921490 23 H 4.978939 3.971852 4.874143 2.505355 2.052567 21 22 23 21 O 0.000000 22 O 1.421872 0.000000 23 H 1.879033 0.967837 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 2.242120 0.061749 -1.852286 2 6 0 2.413358 -0.533797 -0.957379 3 1 0 2.515825 -1.579033 -1.247399 4 1 0 3.344124 -0.211596 -0.491980 5 6 0 1.253177 -0.386280 0.014096 6 6 0 -0.071583 -0.701420 -0.679964 7 1 0 0.043454 -1.679729 -1.151187 8 1 0 -0.215432 0.014751 -1.489861 9 6 0 -1.328059 -0.747905 0.184910 10 1 0 -1.187885 -1.458386 1.002970 11 6 0 -2.548748 -1.158912 -0.621084 12 1 0 -2.410484 -2.159879 -1.030525 13 1 0 -2.717704 -0.467218 -1.444378 14 1 0 -3.431902 -1.162505 0.015328 15 6 0 1.481934 -1.166566 1.295328 16 1 0 1.406496 -2.234388 1.091314 17 1 0 0.746548 -0.901501 2.052377 18 1 0 2.474503 -0.962454 1.694317 19 8 0 1.252723 1.020108 0.487476 20 8 0 1.015940 1.883445 -0.449861 21 8 0 -1.548093 0.458587 0.907407 22 8 0 -1.846967 1.505538 -0.007082 23 1 0 -0.998954 1.968044 -0.067657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8701319 1.0290925 0.8494841 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.2116115084 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 620.1951999512 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.63D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 0.000046 0.000200 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -537.187834793 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 -0.000002778 0.000000947 0.000000007 2 6 -0.000012573 -0.000004703 0.000006504 3 1 -0.000001177 -0.000005505 -0.000003149 4 1 0.000001413 -0.000000764 0.000001866 5 6 0.000018600 -0.000013857 -0.000011817 6 6 -0.000002122 0.000000642 0.000006218 7 1 -0.000004296 -0.000005318 -0.000005213 8 1 0.000003535 0.000005711 -0.000004999 9 6 0.000008662 0.000005230 -0.000007642 10 1 0.000001911 -0.000004626 0.000003451 11 6 0.000004707 0.000001192 0.000004534 12 1 -0.000001977 -0.000002374 -0.000004742 13 1 0.000001585 0.000004660 -0.000000701 14 1 0.000000009 0.000000610 0.000004813 15 6 -0.000003544 0.000005590 -0.000006517 16 1 0.000001023 -0.000005704 -0.000004282 17 1 -0.000003102 -0.000000542 -0.000002133 18 1 0.000004346 0.000001519 -0.000001557 19 8 -0.000001603 0.000008960 0.000018441 20 8 -0.000003548 -0.000002504 -0.000002562 21 8 0.000001581 -0.000006392 0.000024689 22 8 -0.000007219 0.000016772 -0.000013173 23 1 -0.000003433 0.000000456 -0.000002036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024689 RMS 0.000006881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026664 RMS 0.000005463 Search for a local minimum. Step number 12 out of a maximum of 123 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 3 2 5 4 6 7 8 9 10 11 12 DE= -1.50D-08 DEPred=-2.75D-08 R= 5.46D-01 Trust test= 5.46D-01 RLast= 3.74D-03 DXMaxT set to 1.90D-01 ITU= 0 0 0 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00221 0.00373 0.00383 0.00423 0.00472 Eigenvalues --- 0.00882 0.01770 0.02489 0.03567 0.03885 Eigenvalues --- 0.04506 0.04722 0.05268 0.05583 0.05603 Eigenvalues --- 0.05624 0.05653 0.05698 0.05731 0.06097 Eigenvalues --- 0.07592 0.08485 0.09090 0.12819 0.15468 Eigenvalues --- 0.15945 0.15998 0.16000 0.16002 0.16008 Eigenvalues --- 0.16040 0.16069 0.16355 0.16763 0.16928 Eigenvalues --- 0.18077 0.20981 0.21965 0.23943 0.26440 Eigenvalues --- 0.27441 0.28496 0.29015 0.29536 0.29965 Eigenvalues --- 0.31671 0.33288 0.33934 0.33963 0.34093 Eigenvalues --- 0.34158 0.34219 0.34243 0.34271 0.34316 Eigenvalues --- 0.34390 0.34434 0.34491 0.34910 0.38030 Eigenvalues --- 0.44660 0.51392 0.57526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.18089269D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.47516 0.47337 0.04913 0.00824 -0.00590 Iteration 1 RMS(Cart)= 0.00039892 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 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R2 2.05896 0.00001 0.00001 0.00001 0.00001 2.05897 R3 2.05862 0.00000 0.00000 0.00000 0.00001 2.05862 R4 2.87309 -0.00002 -0.00004 -0.00001 -0.00005 2.87304 R5 2.88827 0.00000 -0.00003 0.00001 -0.00002 2.88824 R6 2.86761 -0.00001 -0.00005 0.00001 -0.00004 2.86757 R7 2.80420 0.00001 0.00013 -0.00003 0.00010 2.80430 R8 2.06350 0.00001 0.00001 0.00001 0.00002 2.06352 R9 2.06104 0.00001 0.00001 0.00000 0.00001 2.06105 R10 2.88386 0.00000 -0.00001 -0.00001 -0.00001 2.88385 R11 2.06461 0.00001 0.00000 0.00001 0.00001 2.06462 R12 2.87129 -0.00001 -0.00001 0.00000 -0.00001 2.87128 R13 2.68982 0.00001 0.00001 0.00002 0.00003 2.68985 R14 2.06032 0.00001 0.00000 0.00001 0.00001 2.06033 R15 2.05694 0.00000 0.00000 0.00000 0.00001 2.05694 R16 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R17 2.05933 0.00000 0.00001 0.00000 0.00001 2.05934 R18 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R19 2.05802 0.00000 0.00001 0.00000 0.00001 2.05803 R20 2.44938 0.00000 -0.00002 0.00001 -0.00001 2.44937 R21 2.68695 0.00003 0.00002 0.00005 0.00006 2.68701 R22 1.82895 0.00000 0.00001 0.00000 0.00001 1.82895 A1 1.89739 0.00000 -0.00001 0.00001 0.00000 1.89739 A2 1.90056 0.00000 0.00001 0.00001 0.00001 1.90058 A3 1.93071 0.00000 -0.00004 0.00001 -0.00003 1.93068 A4 1.89347 0.00000 0.00001 0.00000 0.00001 1.89347 A5 1.91232 0.00000 0.00002 -0.00001 0.00001 1.91233 A6 1.92870 0.00000 0.00002 -0.00001 0.00001 1.92870 A7 1.92970 0.00000 0.00000 -0.00001 0.00000 1.92970 A8 1.95473 0.00000 0.00001 -0.00001 0.00000 1.95472 A9 1.87133 0.00001 -0.00002 0.00005 0.00003 1.87136 A10 1.99111 0.00000 0.00006 -0.00003 0.00002 1.99114 A11 1.91773 0.00000 -0.00002 0.00000 -0.00002 1.91771 A12 1.79060 0.00000 -0.00004 0.00001 -0.00003 1.79057 A13 1.86438 0.00000 0.00000 0.00002 0.00002 1.86440 A14 1.89245 0.00000 0.00000 -0.00001 -0.00001 1.89244 A15 2.05168 -0.00001 0.00001 -0.00001 -0.00001 2.05167 A16 1.85641 0.00000 -0.00001 0.00000 -0.00001 1.85639 A17 1.87970 0.00000 -0.00001 -0.00001 -0.00002 1.87968 A18 1.90949 0.00001 0.00002 0.00001 0.00003 1.90952 A19 1.91614 -0.00001 -0.00001 0.00000 -0.00001 1.91613 A20 1.94881 0.00000 -0.00001 0.00000 -0.00002 1.94879 A21 1.97048 0.00001 0.00002 0.00002 0.00004 1.97052 A22 1.90113 0.00000 -0.00001 -0.00001 -0.00001 1.90112 A23 1.76295 0.00000 0.00002 -0.00001 0.00001 1.76297 A24 1.95449 -0.00001 -0.00002 0.00000 -0.00002 1.95447 A25 1.92375 0.00001 0.00002 0.00002 0.00003 1.92379 A26 1.93268 0.00000 -0.00002 0.00000 -0.00003 1.93265 A27 1.92043 0.00000 -0.00001 -0.00001 -0.00002 1.92041 A28 1.89553 0.00000 0.00000 -0.00001 -0.00001 1.89552 A29 1.89590 0.00000 0.00001 0.00000 0.00001 1.89591 A30 1.89480 0.00000 0.00001 0.00000 0.00001 1.89481 A31 1.91277 0.00000 -0.00001 0.00000 0.00000 1.91277 A32 1.93934 0.00000 0.00003 -0.00002 0.00001 1.93935 A33 1.92874 0.00000 -0.00004 0.00001 -0.00003 1.92870 A34 1.89879 0.00000 0.00002 -0.00001 0.00002 1.89880 A35 1.89160 0.00000 0.00000 0.00001 0.00000 1.89160 A36 1.89166 0.00000 0.00000 0.00001 0.00001 1.89166 A37 1.98301 -0.00001 -0.00002 -0.00001 -0.00003 1.98298 A38 1.90726 -0.00001 -0.00002 0.00000 -0.00002 1.90724 A39 1.78027 0.00001 0.00001 -0.00003 -0.00003 1.78025 D1 0.93467 0.00000 0.00023 -0.00002 0.00021 0.93488 D2 -3.10694 0.00000 0.00032 -0.00008 0.00023 -3.10671 D3 -1.15564 0.00000 0.00026 -0.00005 0.00021 -1.15543 D4 -1.15690 0.00000 0.00026 -0.00003 0.00023 -1.15667 D5 1.08467 0.00000 0.00034 -0.00009 0.00025 1.08492 D6 3.03597 0.00000 0.00029 -0.00006 0.00023 3.03620 D7 3.04081 0.00000 0.00023 -0.00002 0.00021 3.04102 D8 -1.00080 0.00000 0.00031 -0.00008 0.00024 -1.00056 D9 0.95050 0.00000 0.00026 -0.00005 0.00021 0.95072 D10 0.91754 0.00000 0.00023 0.00000 0.00023 0.91777 D11 -1.07680 0.00000 0.00025 0.00000 0.00024 -1.07656 D12 3.03046 0.00000 0.00022 0.00000 0.00021 3.03068 D13 -1.30413 0.00000 0.00017 0.00005 0.00022 -1.30390 D14 2.98472 0.00000 0.00019 0.00005 0.00023 2.98496 D15 0.80880 0.00000 0.00016 0.00005 0.00020 0.80900 D16 2.97971 0.00001 0.00020 0.00006 0.00026 2.97997 D17 0.98538 0.00001 0.00021 0.00006 0.00027 0.98564 D18 -1.19055 0.00000 0.00018 0.00006 0.00024 -1.19031 D19 -1.23543 0.00000 0.00039 0.00000 0.00039 -1.23504 D20 2.94871 0.00000 0.00034 0.00002 0.00037 2.94907 D21 0.84804 0.00000 0.00036 0.00002 0.00037 0.84841 D22 0.97326 0.00000 0.00045 -0.00004 0.00040 0.97366 D23 -1.12579 0.00000 0.00040 -0.00003 0.00038 -1.12542 D24 3.05673 0.00000 0.00041 -0.00003 0.00038 3.05711 D25 3.04638 0.00000 0.00043 -0.00006 0.00037 3.04676 D26 0.94733 0.00000 0.00039 -0.00004 0.00035 0.94768 D27 -1.15333 0.00000 0.00040 -0.00004 0.00036 -1.15298 D28 1.12589 0.00000 0.00039 -0.00002 0.00038 1.12626 D29 -0.97207 0.00000 0.00041 -0.00004 0.00037 -0.97169 D30 -3.09602 0.00000 0.00038 -0.00001 0.00037 -3.09565 D31 -0.96690 0.00000 0.00028 0.00006 0.00034 -0.96656 D32 -3.07726 0.00000 0.00031 0.00007 0.00038 -3.07688 D33 0.98537 0.00001 0.00032 0.00006 0.00038 0.98575 D34 1.13805 0.00000 0.00028 0.00007 0.00035 1.13839 D35 -0.97231 0.00000 0.00030 0.00008 0.00038 -0.97193 D36 3.09032 0.00001 0.00031 0.00007 0.00038 3.09070 D37 -3.13431 0.00000 0.00027 0.00007 0.00033 -3.13397 D38 1.03852 0.00000 0.00029 0.00008 0.00037 1.03889 D39 -1.18203 0.00001 0.00030 0.00007 0.00037 -1.18166 D40 1.07243 -0.00001 -0.00010 -0.00004 -0.00014 1.07230 D41 -1.02544 0.00000 -0.00009 -0.00004 -0.00014 -1.02557 D42 -3.12024 0.00000 -0.00008 -0.00004 -0.00012 -3.12036 D43 -1.04665 0.00000 -0.00008 -0.00003 -0.00011 -1.04675 D44 3.13866 0.00000 -0.00007 -0.00003 -0.00010 3.13856 D45 1.04386 0.00000 -0.00006 -0.00003 -0.00009 1.04377 D46 -2.98159 0.00000 -0.00009 -0.00002 -0.00011 -2.98169 D47 1.20372 0.00000 -0.00008 -0.00002 -0.00011 1.20362 D48 -0.89108 0.00000 -0.00007 -0.00002 -0.00009 -0.89117 D49 1.16615 0.00001 0.00020 -0.00008 0.00012 1.16626 D50 -3.07212 0.00001 0.00021 -0.00008 0.00013 -3.07199 D51 -1.05140 0.00001 0.00021 -0.00009 0.00012 -1.05128 D52 -1.75508 0.00000 0.00034 -0.00007 0.00028 -1.75480 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001898 0.001800 NO RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-1.728241D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.225225 0.102924 -1.873085 2 6 0 2.413256 -0.499299 -0.986050 3 1 0 2.524946 -1.540339 -1.287558 4 1 0 3.345146 -0.170574 -0.527506 5 6 0 1.262056 -0.375220 -0.000758 6 6 0 -0.066294 -0.699641 -0.683563 7 1 0 0.055236 -1.672006 -1.165362 8 1 0 -0.227398 0.022387 -1.484978 9 6 0 -1.312668 -0.769388 0.194254 10 1 0 -1.155050 -1.485604 1.004105 11 6 0 -2.536928 -1.187867 -0.602414 12 1 0 -2.390962 -2.183222 -1.022735 13 1 0 -2.723203 -0.490676 -1.417296 14 1 0 -3.413006 -1.208191 0.043400 15 6 0 1.514105 -1.164984 1.270229 16 1 0 1.449670 -2.231638 1.056526 17 1 0 0.783661 -0.916437 2.037596 18 1 0 2.508306 -0.952409 1.660655 19 8 0 1.249851 1.026462 0.486385 20 8 0 0.992089 1.895830 -0.439770 21 8 0 -1.539512 0.427645 0.930282 22 8 0 -1.861108 1.479186 0.028810 23 1 0 -1.019431 1.952459 -0.036811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088513 0.000000 3 H 1.770025 1.089562 0.000000 4 H 1.771894 1.089376 1.768238 0.000000 5 C 2.159149 1.520348 2.146683 2.158380 0.000000 6 C 2.703725 2.505954 2.790359 3.455746 1.528392 7 H 2.891383 2.639631 2.476233 3.672147 2.119993 8 H 2.484446 2.737543 3.171196 3.703654 2.139970 9 C 4.189451 3.917726 4.185380 4.751288 2.612011 10 H 4.714648 4.203133 4.335561 4.932231 2.843432 11 C 5.094983 5.012548 5.120179 5.969865 3.931242 12 H 5.220990 5.090919 4.964834 6.099093 4.202124 13 H 5.004702 5.154538 5.353661 6.141584 4.231099 14 H 6.097671 5.958828 6.094345 6.861137 4.748894 15 C 3.463193 2.518413 2.775782 2.751983 1.517454 16 H 3.825479 2.846333 2.669989 3.217137 2.144607 17 H 4.290761 3.460060 3.804994 3.700981 2.162560 18 H 3.698809 2.686892 3.006310 2.469740 2.155593 19 O 2.715028 2.418579 3.370640 2.617467 1.483971 20 O 2.605672 2.838095 3.856897 3.132826 2.328794 21 O 4.705056 4.489536 5.031063 5.132533 3.059446 22 O 4.712687 4.818147 5.485237 5.489652 3.632334 23 H 4.161787 4.323831 5.130947 4.878276 3.259535 6 7 8 9 10 6 C 0.000000 7 H 1.091968 0.000000 8 H 1.090662 1.747284 0.000000 9 C 1.526065 2.129422 2.150473 0.000000 10 H 2.156699 2.491210 3.054522 1.092551 0.000000 11 C 2.519720 2.696409 2.752737 1.519414 2.139892 12 H 2.778513 2.503112 3.124002 2.154694 2.474314 13 H 2.764272 3.029643 2.548893 2.159718 3.051585 14 H 3.462309 3.702018 3.741438 2.150983 2.469469 15 C 2.555681 2.884003 3.468983 3.050387 2.701482 16 H 2.770031 2.682242 3.788460 3.242252 2.709960 17 H 2.859043 3.370523 3.783141 2.795376 2.269505 18 H 3.491105 3.810741 4.281275 4.096788 3.759726 19 O 2.465856 3.381879 2.660207 3.142757 3.515972 20 O 2.813553 3.759473 2.467671 3.580123 4.257826 21 O 2.458788 3.368009 2.778373 1.423406 1.952891 22 O 2.911378 3.876653 2.661358 2.320398 3.199953 23 H 2.891434 3.945286 2.539623 2.747332 3.594743 11 12 13 14 15 11 C 0.000000 12 H 1.090278 0.000000 13 H 1.088488 1.769399 0.000000 14 H 1.088577 1.769718 1.767566 0.000000 15 C 4.462980 4.641556 5.062831 5.077736 0.000000 16 H 4.442354 4.367622 5.153990 5.071439 1.089758 17 H 4.250840 4.587875 4.941219 4.655529 1.088198 18 H 5.534557 5.719992 6.087337 6.143524 1.089063 19 O 4.519782 5.082817 4.659492 5.189619 2.342366 20 O 4.689308 5.331374 4.522650 5.410477 3.544740 21 O 2.440056 3.369846 2.784881 2.640549 3.460724 22 O 2.822826 3.847041 2.591291 3.103320 4.463723 23 H 3.533320 4.467326 3.282909 3.965520 4.224406 16 17 18 19 20 16 H 0.000000 17 H 1.770825 0.000000 18 H 1.766950 1.765724 0.000000 19 O 3.313640 2.529515 2.622700 0.000000 20 O 4.414100 3.753616 3.850087 1.296150 0.000000 21 O 4.002866 2.903417 4.338529 2.887243 3.231349 22 O 5.078156 4.095001 5.259977 3.176854 2.921283 23 H 4.979811 3.973017 4.874893 2.506160 2.052266 21 22 23 21 O 0.000000 22 O 1.421906 0.000000 23 H 1.879045 0.967840 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 2.242013 0.062606 -1.852304 2 6 0 2.413410 -0.533269 -0.957643 3 1 0 2.515873 -1.578399 -1.248075 4 1 0 3.344228 -0.211207 -0.492246 5 6 0 1.253365 -0.386147 0.014008 6 6 0 -0.071428 -0.701366 -0.679926 7 1 0 0.043610 -1.679674 -1.151174 8 1 0 -0.215382 0.014802 -1.489818 9 6 0 -1.327804 -0.747952 0.185073 10 1 0 -1.187356 -1.458187 1.003309 11 6 0 -2.548433 -1.159541 -0.620705 12 1 0 -2.409890 -2.160535 -1.030000 13 1 0 -2.717708 -0.468039 -1.444098 14 1 0 -3.431505 -1.163312 0.015825 15 6 0 1.482454 -1.166618 1.295043 16 1 0 1.407576 -2.234435 1.090757 17 1 0 0.746912 -0.902106 2.052134 18 1 0 2.474915 -0.962082 1.694097 19 8 0 1.252702 1.020187 0.487713 20 8 0 1.015186 1.883625 -0.449338 21 8 0 -1.548165 0.458679 0.907268 22 8 0 -1.847597 1.505261 -0.007512 23 1 0 -0.999684 1.967897 -0.068561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8701543 1.0290985 0.8494406 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.2088785880 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 620.1924672966 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.63D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000024 -0.000103 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -537.187834802 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 -0.000000324 0.000000451 -0.000001008 2 6 -0.000002505 0.000000574 0.000000727 3 1 -0.000001247 -0.000000568 -0.000001324 4 1 0.000000774 -0.000000980 -0.000001169 5 6 0.000003868 0.000001894 -0.000000424 6 6 -0.000002136 -0.000000090 0.000001810 7 1 -0.000001559 0.000000562 -0.000000996 8 1 -0.000000091 0.000001193 -0.000000847 9 6 0.000001944 -0.000000172 -0.000001708 10 1 -0.000000365 0.000000023 0.000000308 11 6 -0.000000594 0.000001568 0.000002254 12 1 -0.000001255 0.000001225 -0.000000655 13 1 -0.000000322 0.000002259 0.000000439 14 1 -0.000000522 0.000000979 0.000001294 15 6 0.000000324 -0.000001302 -0.000000292 16 1 0.000000032 -0.000001403 -0.000001813 17 1 0.000001209 -0.000001469 -0.000000160 18 1 0.000000883 -0.000001259 -0.000001023 19 8 -0.000000454 -0.000001454 -0.000003024 20 8 0.000001819 -0.000002467 0.000003006 21 8 -0.000000315 -0.000001759 0.000002594 22 8 -0.000000863 0.000000924 0.000000252 23 1 0.000001698 0.000001270 0.000001761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003868 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003483 RMS 0.000000915 Search for a local minimum. Step number 13 out of a maximum of 123 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 3 2 5 4 6 7 8 9 10 11 12 13 DE= -9.14D-09 DEPred=-1.73D-08 R= 5.29D-01 Trust test= 5.29D-01 RLast= 2.02D-03 DXMaxT set to 1.90D-01 ITU= 0 0 0 0 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00257 0.00374 0.00382 0.00422 0.00472 Eigenvalues --- 0.00939 0.01774 0.02478 0.03695 0.03890 Eigenvalues --- 0.04516 0.04728 0.05349 0.05588 0.05599 Eigenvalues --- 0.05625 0.05663 0.05694 0.05731 0.06243 Eigenvalues --- 0.07588 0.08553 0.09094 0.12754 0.15558 Eigenvalues --- 0.15739 0.15988 0.16000 0.16001 0.16008 Eigenvalues --- 0.16026 0.16062 0.16373 0.16515 0.16923 Eigenvalues --- 0.18091 0.20961 0.22057 0.24321 0.26456 Eigenvalues --- 0.27086 0.28484 0.29042 0.29496 0.29982 Eigenvalues --- 0.31661 0.33677 0.33944 0.33962 0.34095 Eigenvalues --- 0.34157 0.34229 0.34244 0.34275 0.34313 Eigenvalues --- 0.34352 0.34413 0.34464 0.34758 0.38090 Eigenvalues --- 0.44966 0.51636 0.57684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.92409 0.03056 0.02445 0.01484 0.00606 Iteration 1 RMS(Cart)= 0.00003024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R2 2.05897 0.00000 0.00000 0.00000 0.00000 2.05898 R3 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R4 2.87304 0.00000 0.00000 -0.00001 -0.00001 2.87303 R5 2.88824 0.00000 0.00000 0.00001 0.00001 2.88825 R6 2.86757 0.00000 0.00000 0.00000 0.00000 2.86757 R7 2.80430 0.00000 0.00001 -0.00002 -0.00001 2.80429 R8 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R9 2.06105 0.00000 0.00000 0.00000 0.00000 2.06106 R10 2.88385 0.00000 0.00000 0.00000 0.00000 2.88384 R11 2.06462 0.00000 0.00000 0.00000 0.00000 2.06462 R12 2.87128 0.00000 0.00000 0.00000 0.00000 2.87127 R13 2.68985 0.00000 0.00000 0.00000 0.00000 2.68985 R14 2.06033 0.00000 0.00000 0.00000 0.00000 2.06033 R15 2.05694 0.00000 0.00000 0.00000 0.00000 2.05695 R16 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R17 2.05934 0.00000 0.00000 0.00000 0.00000 2.05935 R18 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R19 2.05803 0.00000 0.00000 0.00000 0.00000 2.05803 R20 2.44937 0.00000 0.00000 0.00000 -0.00001 2.44936 R21 2.68701 0.00000 0.00000 0.00001 0.00001 2.68702 R22 1.82895 0.00000 0.00000 0.00000 0.00000 1.82895 A1 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A2 1.90058 0.00000 0.00000 0.00000 0.00000 1.90058 A3 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A4 1.89347 0.00000 0.00000 0.00000 0.00000 1.89347 A5 1.91233 0.00000 0.00000 -0.00001 -0.00001 1.91232 A6 1.92870 0.00000 0.00000 0.00000 0.00001 1.92871 A7 1.92970 0.00000 0.00000 -0.00001 0.00000 1.92969 A8 1.95472 0.00000 0.00000 -0.00001 0.00000 1.95472 A9 1.87136 0.00000 -0.00001 0.00001 0.00000 1.87136 A10 1.99114 0.00000 0.00001 0.00001 0.00001 1.99115 A11 1.91771 0.00000 0.00000 -0.00001 -0.00001 1.91770 A12 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A13 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A14 1.89244 0.00000 0.00000 -0.00001 -0.00001 1.89243 A15 2.05167 0.00000 0.00000 0.00002 0.00002 2.05169 A16 1.85639 0.00000 0.00000 -0.00001 -0.00001 1.85639 A17 1.87968 0.00000 0.00000 -0.00001 -0.00001 1.87967 A18 1.90952 0.00000 0.00000 0.00000 0.00000 1.90952 A19 1.91613 0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.94879 0.00000 0.00000 0.00000 0.00000 1.94879 A21 1.97052 0.00000 0.00000 0.00001 0.00001 1.97053 A22 1.90112 0.00000 0.00000 0.00000 0.00000 1.90112 A23 1.76297 0.00000 0.00000 0.00000 0.00000 1.76296 A24 1.95447 0.00000 0.00000 -0.00002 -0.00002 1.95446 A25 1.92379 0.00000 0.00000 0.00001 0.00001 1.92379 A26 1.93265 0.00000 0.00000 -0.00001 -0.00001 1.93264 A27 1.92041 0.00000 0.00000 0.00000 0.00000 1.92041 A28 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A29 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A30 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A31 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A32 1.93935 0.00000 0.00000 0.00000 0.00001 1.93936 A33 1.92870 0.00000 0.00000 0.00000 -0.00001 1.92870 A34 1.89880 0.00000 0.00000 0.00000 0.00000 1.89881 A35 1.89160 0.00000 0.00000 0.00000 0.00000 1.89160 A36 1.89166 0.00000 0.00000 0.00000 0.00000 1.89166 A37 1.98298 0.00000 0.00000 0.00000 0.00000 1.98298 A38 1.90724 0.00000 0.00000 -0.00001 -0.00001 1.90723 A39 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 D1 0.93488 0.00000 0.00002 0.00000 0.00002 0.93490 D2 -3.10671 0.00000 0.00002 0.00000 0.00003 -3.10668 D3 -1.15543 0.00000 0.00002 0.00001 0.00003 -1.15540 D4 -1.15667 0.00000 0.00002 0.00000 0.00002 -1.15665 D5 1.08492 0.00000 0.00003 0.00000 0.00003 1.08495 D6 3.03620 0.00000 0.00002 0.00001 0.00003 3.03623 D7 3.04102 0.00000 0.00001 0.00001 0.00002 3.04105 D8 -1.00056 0.00000 0.00002 0.00001 0.00003 -1.00053 D9 0.95072 0.00000 0.00002 0.00001 0.00003 0.95075 D10 0.91777 0.00000 0.00001 0.00001 0.00002 0.91779 D11 -1.07656 0.00000 0.00002 0.00002 0.00003 -1.07652 D12 3.03068 0.00000 0.00001 0.00001 0.00003 3.03070 D13 -1.30390 0.00000 0.00001 0.00001 0.00002 -1.30389 D14 2.98496 0.00000 0.00001 0.00002 0.00003 2.98499 D15 0.80900 0.00000 0.00001 0.00002 0.00002 0.80903 D16 2.97997 0.00000 0.00001 0.00001 0.00001 2.97998 D17 0.98564 0.00000 0.00001 0.00002 0.00003 0.98567 D18 -1.19031 0.00000 0.00001 0.00001 0.00002 -1.19029 D19 -1.23504 0.00000 0.00002 0.00001 0.00003 -1.23501 D20 2.94907 0.00000 0.00002 0.00000 0.00002 2.94909 D21 0.84841 0.00000 0.00002 0.00000 0.00003 0.84844 D22 0.97366 0.00000 0.00003 0.00000 0.00003 0.97369 D23 -1.12542 0.00000 0.00003 0.00000 0.00002 -1.12539 D24 3.05711 0.00000 0.00003 0.00000 0.00003 3.05714 D25 3.04676 0.00000 0.00003 0.00000 0.00003 3.04679 D26 0.94768 0.00000 0.00003 -0.00001 0.00002 0.94770 D27 -1.15298 0.00000 0.00003 0.00000 0.00003 -1.15295 D28 1.12626 0.00000 -0.00001 -0.00003 -0.00004 1.12623 D29 -0.97169 0.00000 -0.00001 -0.00002 -0.00003 -0.97172 D30 -3.09565 0.00000 -0.00001 -0.00003 -0.00004 -3.09569 D31 -0.96656 0.00000 -0.00001 -0.00001 -0.00002 -0.96657 D32 -3.07688 0.00000 -0.00001 -0.00002 -0.00002 -3.07691 D33 0.98575 0.00000 0.00000 -0.00001 -0.00001 0.98574 D34 1.13839 0.00000 0.00000 0.00000 0.00000 1.13839 D35 -0.97193 0.00000 0.00000 -0.00001 -0.00001 -0.97194 D36 3.09070 0.00000 0.00000 0.00000 0.00000 3.09071 D37 -3.13397 0.00000 0.00000 -0.00001 -0.00002 -3.13399 D38 1.03889 0.00000 -0.00001 -0.00002 -0.00002 1.03886 D39 -1.18166 0.00000 0.00000 -0.00001 -0.00001 -1.18168 D40 1.07230 0.00000 0.00000 -0.00002 -0.00003 1.07227 D41 -1.02557 0.00000 0.00000 -0.00002 -0.00002 -1.02560 D42 -3.12036 0.00000 0.00000 -0.00002 -0.00002 -3.12039 D43 -1.04675 0.00000 0.00000 -0.00003 -0.00003 -1.04679 D44 3.13856 0.00000 0.00000 -0.00003 -0.00003 3.13853 D45 1.04377 0.00000 0.00000 -0.00003 -0.00003 1.04374 D46 -2.98169 0.00000 0.00000 -0.00002 -0.00003 -2.98172 D47 1.20362 0.00000 0.00000 -0.00002 -0.00002 1.20360 D48 -0.89117 0.00000 0.00000 -0.00002 -0.00002 -0.89119 D49 1.16626 0.00000 0.00000 0.00000 0.00000 1.16627 D50 -3.07199 0.00000 0.00001 0.00001 0.00001 -3.07197 D51 -1.05128 0.00000 0.00001 0.00000 0.00001 -1.05128 D52 -1.75480 0.00000 -0.00001 -0.00003 -0.00004 -1.75484 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000152 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-2.856967D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5203 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5284 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5175 -DE/DX = 0.0 ! ! R7 R(5,19) 1.484 -DE/DX = 0.0 ! ! R8 R(6,7) 1.092 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0907 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5261 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5194 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4234 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0903 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0886 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0898 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0882 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0891 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2961 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4219 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9678 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7124 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.895 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.6197 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4881 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.5685 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5066 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.5634 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.9974 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.2209 -DE/DX = 0.0 ! ! A10 A(6,5,15) 114.0838 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.8767 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.592 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.822 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.4289 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.552 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.3635 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.6978 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.4074 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.7863 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.6576 -DE/DX = 0.0 ! ! A21 A(6,9,21) 112.9023 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.926 -DE/DX = 0.0 ! ! A23 A(10,9,21) 101.0105 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.9831 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.2248 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.7326 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.0314 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.6053 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.6275 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.5645 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.5937 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.1168 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.5065 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7934 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.3809 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.3844 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.6164 -DE/DX = 0.0 ! ! A38 A(9,21,22) 109.2769 -DE/DX = 0.0 ! ! A39 A(21,22,23) 102.0007 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 53.5647 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.0013 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -66.201 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.2726 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 62.1614 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 173.9617 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 174.2379 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -57.3281 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.4721 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 52.5843 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -61.6821 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 173.645 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -74.7082 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 171.0254 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 46.3525 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 170.7396 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 56.4732 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -68.1997 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -70.7625 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 168.9693 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 48.6104 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 55.7866 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -64.4815 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 175.1596 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.5663 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 54.2981 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.0608 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 64.5302 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -55.674 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -177.3676 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -55.3797 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -176.2925 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 56.4794 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 65.2252 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -55.6876 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 177.0842 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -179.5634 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 59.5238 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -67.7043 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 61.4381 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -58.7611 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -178.7837 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -59.9745 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 179.8263 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 59.8037 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -170.8385 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 68.9623 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -51.0603 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) 66.822 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -176.0118 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) -60.2341 -DE/DX = 0.0 ! ! D52 D(9,21,22,23) -100.5427 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.225225 0.102924 -1.873085 2 6 0 2.413256 -0.499299 -0.986050 3 1 0 2.524946 -1.540339 -1.287558 4 1 0 3.345146 -0.170574 -0.527506 5 6 0 1.262056 -0.375220 -0.000758 6 6 0 -0.066294 -0.699641 -0.683563 7 1 0 0.055236 -1.672006 -1.165362 8 1 0 -0.227398 0.022387 -1.484978 9 6 0 -1.312668 -0.769388 0.194254 10 1 0 -1.155050 -1.485604 1.004105 11 6 0 -2.536928 -1.187867 -0.602414 12 1 0 -2.390962 -2.183222 -1.022735 13 1 0 -2.723203 -0.490676 -1.417296 14 1 0 -3.413006 -1.208191 0.043400 15 6 0 1.514105 -1.164984 1.270229 16 1 0 1.449670 -2.231638 1.056526 17 1 0 0.783661 -0.916437 2.037596 18 1 0 2.508306 -0.952409 1.660655 19 8 0 1.249851 1.026462 0.486385 20 8 0 0.992089 1.895830 -0.439770 21 8 0 -1.539512 0.427645 0.930282 22 8 0 -1.861108 1.479186 0.028810 23 1 0 -1.019431 1.952459 -0.036811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088513 0.000000 3 H 1.770025 1.089562 0.000000 4 H 1.771894 1.089376 1.768238 0.000000 5 C 2.159149 1.520348 2.146683 2.158380 0.000000 6 C 2.703725 2.505954 2.790359 3.455746 1.528392 7 H 2.891383 2.639631 2.476233 3.672147 2.119993 8 H 2.484446 2.737543 3.171196 3.703654 2.139970 9 C 4.189451 3.917726 4.185380 4.751288 2.612011 10 H 4.714648 4.203133 4.335561 4.932231 2.843432 11 C 5.094983 5.012548 5.120179 5.969865 3.931242 12 H 5.220990 5.090919 4.964834 6.099093 4.202124 13 H 5.004702 5.154538 5.353661 6.141584 4.231099 14 H 6.097671 5.958828 6.094345 6.861137 4.748894 15 C 3.463193 2.518413 2.775782 2.751983 1.517454 16 H 3.825479 2.846333 2.669989 3.217137 2.144607 17 H 4.290761 3.460060 3.804994 3.700981 2.162560 18 H 3.698809 2.686892 3.006310 2.469740 2.155593 19 O 2.715028 2.418579 3.370640 2.617467 1.483971 20 O 2.605672 2.838095 3.856897 3.132826 2.328794 21 O 4.705056 4.489536 5.031063 5.132533 3.059446 22 O 4.712687 4.818147 5.485237 5.489652 3.632334 23 H 4.161787 4.323831 5.130947 4.878276 3.259535 6 7 8 9 10 6 C 0.000000 7 H 1.091968 0.000000 8 H 1.090662 1.747284 0.000000 9 C 1.526065 2.129422 2.150473 0.000000 10 H 2.156699 2.491210 3.054522 1.092551 0.000000 11 C 2.519720 2.696409 2.752737 1.519414 2.139892 12 H 2.778513 2.503112 3.124002 2.154694 2.474314 13 H 2.764272 3.029643 2.548893 2.159718 3.051585 14 H 3.462309 3.702018 3.741438 2.150983 2.469469 15 C 2.555681 2.884003 3.468983 3.050387 2.701482 16 H 2.770031 2.682242 3.788460 3.242252 2.709960 17 H 2.859043 3.370523 3.783141 2.795376 2.269505 18 H 3.491105 3.810741 4.281275 4.096788 3.759726 19 O 2.465856 3.381879 2.660207 3.142757 3.515972 20 O 2.813553 3.759473 2.467671 3.580123 4.257826 21 O 2.458788 3.368009 2.778373 1.423406 1.952891 22 O 2.911378 3.876653 2.661358 2.320398 3.199953 23 H 2.891434 3.945286 2.539623 2.747332 3.594743 11 12 13 14 15 11 C 0.000000 12 H 1.090278 0.000000 13 H 1.088488 1.769399 0.000000 14 H 1.088577 1.769718 1.767566 0.000000 15 C 4.462980 4.641556 5.062831 5.077736 0.000000 16 H 4.442354 4.367622 5.153990 5.071439 1.089758 17 H 4.250840 4.587875 4.941219 4.655529 1.088198 18 H 5.534557 5.719992 6.087337 6.143524 1.089063 19 O 4.519782 5.082817 4.659492 5.189619 2.342366 20 O 4.689308 5.331374 4.522650 5.410477 3.544740 21 O 2.440056 3.369846 2.784881 2.640549 3.460724 22 O 2.822826 3.847041 2.591291 3.103320 4.463723 23 H 3.533320 4.467326 3.282909 3.965520 4.224406 16 17 18 19 20 16 H 0.000000 17 H 1.770825 0.000000 18 H 1.766950 1.765724 0.000000 19 O 3.313640 2.529515 2.622700 0.000000 20 O 4.414100 3.753616 3.850087 1.296150 0.000000 21 O 4.002866 2.903417 4.338529 2.887243 3.231349 22 O 5.078156 4.095001 5.259977 3.176854 2.921283 23 H 4.979811 3.973017 4.874893 2.506160 2.052266 21 22 23 21 O 0.000000 22 O 1.421906 0.000000 23 H 1.879045 0.967840 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 2.242013 0.062606 -1.852304 2 6 0 2.413410 -0.533269 -0.957643 3 1 0 2.515873 -1.578399 -1.248075 4 1 0 3.344228 -0.211207 -0.492246 5 6 0 1.253365 -0.386147 0.014008 6 6 0 -0.071428 -0.701366 -0.679926 7 1 0 0.043610 -1.679674 -1.151174 8 1 0 -0.215382 0.014802 -1.489818 9 6 0 -1.327804 -0.747952 0.185073 10 1 0 -1.187356 -1.458187 1.003309 11 6 0 -2.548433 -1.159541 -0.620705 12 1 0 -2.409890 -2.160535 -1.030000 13 1 0 -2.717708 -0.468039 -1.444098 14 1 0 -3.431505 -1.163312 0.015825 15 6 0 1.482454 -1.166618 1.295043 16 1 0 1.407576 -2.234435 1.090757 17 1 0 0.746912 -0.902106 2.052134 18 1 0 2.474915 -0.962082 1.694097 19 8 0 1.252702 1.020187 0.487713 20 8 0 1.015186 1.883625 -0.449338 21 8 0 -1.548165 0.458679 0.907268 22 8 0 -1.847597 1.505261 -0.007512 23 1 0 -0.999684 1.967897 -0.068561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8701543 1.0290985 0.8494406 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.38055 -19.32807 -19.30799 -19.29871 -10.37332 Alpha occ. eigenvalues -- -10.34841 -10.29962 -10.29530 -10.29397 -10.27764 Alpha occ. eigenvalues -- -1.31661 -1.23014 -1.01884 -0.99815 -0.90323 Alpha occ. eigenvalues -- -0.86153 -0.81469 -0.80268 -0.70847 -0.68267 Alpha occ. eigenvalues -- -0.62822 -0.61659 -0.59918 -0.58626 -0.58058 Alpha occ. eigenvalues -- -0.55854 -0.54450 -0.51188 -0.50385 -0.49241 Alpha occ. eigenvalues -- -0.48982 -0.48497 -0.47566 -0.46999 -0.45543 Alpha occ. eigenvalues -- -0.43449 -0.42212 -0.38427 -0.37444 -0.37201 Alpha occ. eigenvalues -- -0.34650 Alpha virt. eigenvalues -- 0.02454 0.03364 0.03416 0.04292 0.05076 Alpha virt. eigenvalues -- 0.05251 0.05751 0.05912 0.06460 0.07537 Alpha virt. eigenvalues -- 0.07565 0.07917 0.09321 0.10151 0.10361 Alpha virt. eigenvalues -- 0.10710 0.11011 0.11106 0.11656 0.12241 Alpha virt. eigenvalues -- 0.12698 0.12920 0.13575 0.13817 0.14155 Alpha virt. eigenvalues -- 0.14512 0.15069 0.15301 0.15413 0.15786 Alpha virt. eigenvalues -- 0.16568 0.17142 0.17559 0.17855 0.18461 Alpha virt. eigenvalues -- 0.19126 0.19605 0.19850 0.20721 0.20813 Alpha virt. eigenvalues -- 0.21448 0.21750 0.22399 0.22638 0.23121 Alpha virt. eigenvalues -- 0.24038 0.24112 0.24557 0.24703 0.24930 Alpha virt. eigenvalues -- 0.25964 0.26469 0.26890 0.27451 0.28021 Alpha virt. eigenvalues -- 0.28089 0.28394 0.29018 0.29333 0.29985 Alpha virt. eigenvalues -- 0.30153 0.30244 0.30830 0.31631 0.32001 Alpha virt. eigenvalues -- 0.32511 0.32964 0.33664 0.34030 0.34281 Alpha virt. eigenvalues -- 0.34496 0.35123 0.35481 0.36184 0.36241 Alpha virt. eigenvalues -- 0.37142 0.37395 0.37700 0.37889 0.38213 Alpha virt. eigenvalues -- 0.39345 0.39385 0.39630 0.40102 0.40564 Alpha virt. eigenvalues -- 0.41075 0.41441 0.41996 0.42629 0.43212 Alpha virt. eigenvalues -- 0.43574 0.44168 0.44475 0.44740 0.44956 Alpha virt. eigenvalues -- 0.45327 0.46313 0.46391 0.46932 0.47275 Alpha virt. eigenvalues -- 0.47615 0.47883 0.48339 0.49235 0.49366 Alpha virt. eigenvalues -- 0.49719 0.50115 0.51056 0.51185 0.51779 Alpha virt. eigenvalues -- 0.52167 0.52458 0.52942 0.53026 0.53454 Alpha virt. eigenvalues -- 0.53940 0.54984 0.55455 0.55854 0.56273 Alpha virt. eigenvalues -- 0.57172 0.57417 0.57696 0.58685 0.59433 Alpha virt. eigenvalues -- 0.59586 0.59625 0.60122 0.60988 0.61722 Alpha virt. eigenvalues -- 0.62137 0.62954 0.63317 0.64057 0.64291 Alpha virt. eigenvalues -- 0.64942 0.66203 0.66275 0.66784 0.67632 Alpha virt. eigenvalues -- 0.68555 0.69208 0.69975 0.70643 0.71123 Alpha virt. eigenvalues -- 0.72064 0.72414 0.73624 0.73883 0.74631 Alpha virt. eigenvalues -- 0.75161 0.76076 0.76460 0.77147 0.77771 Alpha virt. eigenvalues -- 0.77967 0.79413 0.79682 0.79900 0.80409 Alpha virt. eigenvalues -- 0.81291 0.81840 0.81992 0.82335 0.83222 Alpha virt. eigenvalues -- 0.84127 0.84435 0.85334 0.85831 0.86539 Alpha virt. eigenvalues -- 0.86898 0.87719 0.88400 0.88897 0.89379 Alpha virt. eigenvalues -- 0.89682 0.90345 0.90863 0.91446 0.91904 Alpha virt. eigenvalues -- 0.92325 0.92681 0.93360 0.93814 0.94053 Alpha virt. eigenvalues -- 0.95029 0.96245 0.96320 0.96876 0.97157 Alpha virt. eigenvalues -- 0.97764 0.98294 0.98898 0.99278 0.99585 Alpha virt. eigenvalues -- 1.00014 1.00573 1.01294 1.02280 1.02975 Alpha virt. eigenvalues -- 1.04221 1.04338 1.05086 1.05594 1.05961 Alpha virt. eigenvalues -- 1.06860 1.07567 1.08159 1.09027 1.09398 Alpha virt. eigenvalues -- 1.09860 1.10651 1.11098 1.11975 1.12061 Alpha virt. eigenvalues -- 1.13111 1.13612 1.13986 1.15044 1.15271 Alpha virt. eigenvalues -- 1.15519 1.16155 1.16277 1.16904 1.17463 Alpha virt. eigenvalues -- 1.17893 1.18929 1.20348 1.21209 1.21407 Alpha virt. eigenvalues -- 1.22334 1.22862 1.23584 1.23956 1.24962 Alpha virt. eigenvalues -- 1.25225 1.26857 1.26970 1.27487 1.27939 Alpha virt. eigenvalues -- 1.28861 1.29930 1.30761 1.30888 1.31157 Alpha virt. eigenvalues -- 1.32100 1.33517 1.34393 1.35055 1.35921 Alpha virt. eigenvalues -- 1.36260 1.36611 1.37336 1.37995 1.38454 Alpha virt. eigenvalues -- 1.39628 1.40322 1.41155 1.41890 1.42587 Alpha virt. eigenvalues -- 1.43810 1.44305 1.44797 1.44986 1.45790 Alpha virt. eigenvalues -- 1.46243 1.46871 1.48124 1.48929 1.50648 Alpha virt. eigenvalues -- 1.50987 1.51485 1.52800 1.53018 1.53473 Alpha virt. eigenvalues -- 1.54410 1.54897 1.55681 1.56701 1.57074 Alpha virt. eigenvalues -- 1.57877 1.58425 1.58779 1.58936 1.59400 Alpha virt. eigenvalues -- 1.59833 1.60933 1.61599 1.62136 1.62600 Alpha virt. eigenvalues -- 1.63111 1.64018 1.64236 1.65071 1.65702 Alpha virt. eigenvalues -- 1.65887 1.66706 1.67332 1.68224 1.69100 Alpha virt. eigenvalues -- 1.69793 1.70756 1.70864 1.71855 1.72958 Alpha virt. eigenvalues -- 1.73285 1.74138 1.74544 1.74766 1.75154 Alpha virt. eigenvalues -- 1.76519 1.77330 1.78403 1.78911 1.79719 Alpha virt. eigenvalues -- 1.80134 1.81007 1.81821 1.81968 1.82867 Alpha virt. eigenvalues -- 1.83757 1.84756 1.86139 1.86588 1.87323 Alpha virt. eigenvalues -- 1.87830 1.88872 1.89432 1.89847 1.90237 Alpha virt. eigenvalues -- 1.92247 1.92592 1.93766 1.94365 1.95408 Alpha virt. eigenvalues -- 1.95994 1.97073 1.97966 1.98824 1.99380 Alpha virt. eigenvalues -- 2.00041 2.00478 2.01168 2.02773 2.03496 Alpha virt. eigenvalues -- 2.04207 2.05399 2.06623 2.07133 2.07669 Alpha virt. eigenvalues -- 2.08514 2.09488 2.10855 2.11398 2.12710 Alpha virt. eigenvalues -- 2.13423 2.14179 2.15163 2.16047 2.16674 Alpha virt. eigenvalues -- 2.17857 2.18303 2.19048 2.19511 2.21153 Alpha virt. eigenvalues -- 2.21305 2.22235 2.23649 2.24405 2.24679 Alpha virt. eigenvalues -- 2.25864 2.27104 2.28175 2.28714 2.29134 Alpha virt. eigenvalues -- 2.30370 2.32100 2.33087 2.33352 2.35314 Alpha virt. eigenvalues -- 2.35833 2.37432 2.38627 2.39640 2.40168 Alpha virt. eigenvalues -- 2.41011 2.42229 2.43468 2.44694 2.45472 Alpha virt. eigenvalues -- 2.47369 2.48862 2.50226 2.51985 2.52837 Alpha virt. eigenvalues -- 2.53457 2.56409 2.57407 2.59265 2.59813 Alpha virt. eigenvalues -- 2.60513 2.63010 2.64167 2.65680 2.66205 Alpha virt. eigenvalues -- 2.67712 2.68516 2.70433 2.71720 2.72910 Alpha virt. eigenvalues -- 2.74806 2.75321 2.76331 2.78156 2.81045 Alpha virt. eigenvalues -- 2.82703 2.86758 2.89593 2.90549 2.90738 Alpha virt. eigenvalues -- 2.94040 2.94161 2.94821 2.97432 2.99129 Alpha virt. eigenvalues -- 3.01751 3.02612 3.03336 3.05662 3.06149 Alpha virt. eigenvalues -- 3.07225 3.08876 3.13957 3.15527 3.19004 Alpha virt. eigenvalues -- 3.19402 3.20793 3.22139 3.22229 3.24747 Alpha virt. eigenvalues -- 3.25019 3.26659 3.28908 3.30205 3.32002 Alpha virt. eigenvalues -- 3.32393 3.34500 3.36347 3.37762 3.38847 Alpha virt. eigenvalues -- 3.39802 3.41157 3.41951 3.44721 3.44993 Alpha virt. eigenvalues -- 3.46404 3.46872 3.48242 3.49276 3.50581 Alpha virt. eigenvalues -- 3.51217 3.52006 3.53702 3.53921 3.55176 Alpha virt. eigenvalues -- 3.55938 3.56405 3.57905 3.58688 3.60636 Alpha virt. eigenvalues -- 3.61359 3.62376 3.62767 3.64934 3.65488 Alpha virt. eigenvalues -- 3.65579 3.67943 3.68056 3.69159 3.70352 Alpha virt. eigenvalues -- 3.71425 3.72407 3.73757 3.75209 3.76314 Alpha virt. eigenvalues -- 3.76894 3.77658 3.78249 3.78583 3.80419 Alpha virt. eigenvalues -- 3.82245 3.84889 3.85148 3.86223 3.86643 Alpha virt. eigenvalues -- 3.87259 3.88447 3.90173 3.91123 3.91807 Alpha virt. eigenvalues -- 3.92449 3.95258 3.95444 3.96316 3.97208 Alpha virt. eigenvalues -- 3.97974 3.99196 4.00242 4.01010 4.02528 Alpha virt. eigenvalues -- 4.03792 4.04683 4.05709 4.07590 4.08486 Alpha virt. eigenvalues -- 4.09194 4.09614 4.10846 4.11768 4.12320 Alpha virt. eigenvalues -- 4.13134 4.13598 4.15579 4.17403 4.18788 Alpha virt. eigenvalues -- 4.19844 4.21586 4.22817 4.22873 4.25472 Alpha virt. eigenvalues -- 4.26268 4.28331 4.31239 4.31571 4.33921 Alpha virt. eigenvalues -- 4.35450 4.37049 4.38010 4.39846 4.41464 Alpha virt. eigenvalues -- 4.43002 4.43370 4.44576 4.46053 4.46992 Alpha virt. eigenvalues -- 4.47699 4.49306 4.50251 4.51010 4.53111 Alpha virt. eigenvalues -- 4.53971 4.54669 4.55611 4.58327 4.59248 Alpha virt. eigenvalues -- 4.60377 4.61597 4.61990 4.63383 4.65417 Alpha virt. eigenvalues -- 4.65783 4.67767 4.69227 4.70592 4.71683 Alpha virt. eigenvalues -- 4.72654 4.74895 4.76543 4.77876 4.78251 Alpha virt. eigenvalues -- 4.79174 4.81527 4.82938 4.83650 4.85390 Alpha virt. eigenvalues -- 4.86751 4.87749 4.88509 4.89052 4.90248 Alpha virt. eigenvalues -- 4.91380 4.93183 4.96529 4.97393 5.00235 Alpha virt. eigenvalues -- 5.01425 5.02518 5.04389 5.05209 5.07858 Alpha virt. eigenvalues -- 5.09297 5.10422 5.10837 5.13101 5.14466 Alpha virt. eigenvalues -- 5.15442 5.16488 5.17210 5.18604 5.19793 Alpha virt. eigenvalues -- 5.21826 5.22291 5.23081 5.24172 5.25283 Alpha virt. eigenvalues -- 5.26524 5.26950 5.28050 5.29423 5.33510 Alpha virt. eigenvalues -- 5.34034 5.34438 5.37710 5.39126 5.40417 Alpha virt. eigenvalues -- 5.42339 5.43601 5.45118 5.46159 5.47099 Alpha virt. eigenvalues -- 5.50292 5.51552 5.55924 5.57995 5.59765 Alpha virt. eigenvalues -- 5.60775 5.62612 5.65256 5.66147 5.67397 Alpha virt. eigenvalues -- 5.69293 5.71622 5.79632 5.81991 5.84478 Alpha virt. eigenvalues -- 5.87397 5.89250 5.89907 5.91278 5.92164 Alpha virt. eigenvalues -- 5.93799 5.97194 5.97760 6.00290 6.02932 Alpha virt. eigenvalues -- 6.04174 6.06346 6.08173 6.12923 6.14213 Alpha virt. eigenvalues -- 6.14482 6.22697 6.25452 6.28383 6.32842 Alpha virt. eigenvalues -- 6.36855 6.39495 6.40346 6.44749 6.48670 Alpha virt. eigenvalues -- 6.53428 6.55088 6.56204 6.57195 6.58798 Alpha virt. eigenvalues -- 6.60914 6.64151 6.64621 6.66214 6.67783 Alpha virt. eigenvalues -- 6.68742 6.71579 6.73254 6.76529 6.78764 Alpha virt. eigenvalues -- 6.81138 6.83232 6.84434 6.87603 6.90685 Alpha virt. eigenvalues -- 6.96304 6.97250 7.00642 7.04101 7.05311 Alpha virt. eigenvalues -- 7.06723 7.07096 7.08552 7.15314 7.17083 Alpha virt. eigenvalues -- 7.21516 7.25468 7.26105 7.28336 7.32375 Alpha virt. eigenvalues -- 7.37634 7.43043 7.45606 7.51660 7.54042 Alpha virt. eigenvalues -- 7.67655 7.77499 7.83336 7.86241 8.03763 Alpha virt. eigenvalues -- 8.26961 8.40937 8.45828 14.06316 15.56465 Alpha virt. eigenvalues -- 15.63689 16.13697 17.50991 17.84967 17.98883 Alpha virt. eigenvalues -- 18.21585 18.73603 19.89124 Beta occ. eigenvalues -- -19.37062 -19.31245 -19.30778 -19.29838 -10.37368 Beta occ. eigenvalues -- -10.34842 -10.29943 -10.29531 -10.29372 -10.27762 Beta occ. eigenvalues -- -1.28789 -1.22943 -1.01556 -0.97959 -0.88903 Beta occ. eigenvalues -- -0.85518 -0.81360 -0.80185 -0.70684 -0.67364 Beta occ. eigenvalues -- -0.61533 -0.60571 -0.59068 -0.57750 -0.56603 Beta occ. eigenvalues -- -0.55376 -0.51794 -0.50911 -0.50030 -0.49176 Beta occ. eigenvalues -- -0.48405 -0.48085 -0.46984 -0.46936 -0.45064 Beta occ. eigenvalues -- -0.42896 -0.41867 -0.37630 -0.35676 -0.35218 Beta virt. eigenvalues -- -0.04450 0.02457 0.03370 0.03434 0.04305 Beta virt. eigenvalues -- 0.05084 0.05264 0.05752 0.05934 0.06458 Beta virt. eigenvalues -- 0.07551 0.07568 0.07957 0.09337 0.10193 Beta virt. eigenvalues -- 0.10387 0.10738 0.11023 0.11145 0.11654 Beta virt. eigenvalues -- 0.12361 0.12724 0.12995 0.13604 0.13861 Beta virt. eigenvalues -- 0.14191 0.14572 0.15087 0.15328 0.15459 Beta virt. eigenvalues -- 0.15818 0.16583 0.17183 0.17565 0.18177 Beta virt. eigenvalues -- 0.18665 0.19182 0.19654 0.19880 0.20762 Beta virt. eigenvalues -- 0.20869 0.21500 0.21947 0.22575 0.22905 Beta virt. eigenvalues -- 0.23284 0.24116 0.24181 0.24587 0.24704 Beta virt. eigenvalues -- 0.24998 0.25986 0.26519 0.27095 0.27519 Beta virt. eigenvalues -- 0.28157 0.28478 0.28597 0.29140 0.29460 Beta virt. eigenvalues -- 0.30021 0.30165 0.30375 0.30892 0.31650 Beta virt. eigenvalues -- 0.32041 0.32577 0.32996 0.33692 0.34055 Beta virt. eigenvalues -- 0.34327 0.34550 0.35226 0.35509 0.36215 Beta virt. eigenvalues -- 0.36322 0.37157 0.37419 0.37760 0.37971 Beta virt. eigenvalues -- 0.38244 0.39364 0.39402 0.39675 0.40117 Beta virt. eigenvalues -- 0.40579 0.41137 0.41458 0.42013 0.42669 Beta virt. eigenvalues -- 0.43240 0.43578 0.44231 0.44490 0.44808 Beta virt. eigenvalues -- 0.45007 0.45382 0.46341 0.46433 0.46994 Beta virt. eigenvalues -- 0.47287 0.47632 0.47913 0.48358 0.49263 Beta virt. eigenvalues -- 0.49396 0.49731 0.50156 0.51073 0.51236 Beta virt. eigenvalues -- 0.51843 0.52173 0.52511 0.52965 0.53045 Beta virt. eigenvalues -- 0.53468 0.53962 0.54998 0.55488 0.55869 Beta virt. eigenvalues -- 0.56289 0.57193 0.57467 0.57719 0.58724 Beta virt. eigenvalues -- 0.59507 0.59627 0.59643 0.60209 0.61029 Beta virt. eigenvalues -- 0.61751 0.62171 0.62975 0.63347 0.64100 Beta virt. eigenvalues -- 0.64329 0.65091 0.66318 0.66356 0.66814 Beta virt. eigenvalues -- 0.67663 0.68599 0.69223 0.69999 0.70693 Beta virt. eigenvalues -- 0.71176 0.72110 0.72469 0.73683 0.73960 Beta virt. eigenvalues -- 0.74668 0.75167 0.76092 0.76521 0.77162 Beta virt. eigenvalues -- 0.77813 0.78021 0.79439 0.79710 0.79986 Beta virt. eigenvalues -- 0.80483 0.81314 0.81878 0.82047 0.82374 Beta virt. eigenvalues -- 0.83287 0.84156 0.84493 0.85391 0.85875 Beta virt. eigenvalues -- 0.86609 0.86976 0.87852 0.88464 0.88925 Beta virt. eigenvalues -- 0.89419 0.89763 0.90396 0.90911 0.91489 Beta virt. eigenvalues -- 0.91940 0.92429 0.92745 0.93472 0.93866 Beta virt. eigenvalues -- 0.94146 0.95138 0.96319 0.96411 0.97005 Beta virt. eigenvalues -- 0.97240 0.97885 0.98355 0.98994 0.99348 Beta virt. eigenvalues -- 0.99693 1.00082 1.00641 1.01476 1.02326 Beta virt. eigenvalues -- 1.03049 1.04244 1.04371 1.05115 1.05643 Beta virt. eigenvalues -- 1.06102 1.07042 1.07626 1.08234 1.09054 Beta virt. eigenvalues -- 1.09433 1.09952 1.10710 1.11210 1.12046 Beta virt. eigenvalues -- 1.12115 1.13172 1.13647 1.14026 1.15155 Beta virt. eigenvalues -- 1.15290 1.15633 1.16193 1.16326 1.16964 Beta virt. eigenvalues -- 1.17537 1.17944 1.18983 1.20421 1.21243 Beta virt. eigenvalues -- 1.21456 1.22369 1.22876 1.23617 1.23986 Beta virt. eigenvalues -- 1.25004 1.25288 1.26881 1.27029 1.27529 Beta virt. eigenvalues -- 1.28082 1.28912 1.29976 1.30822 1.30911 Beta virt. eigenvalues -- 1.31245 1.32153 1.33581 1.34506 1.35122 Beta virt. eigenvalues -- 1.36001 1.36345 1.36717 1.37369 1.38057 Beta virt. eigenvalues -- 1.38486 1.39703 1.40422 1.41193 1.41931 Beta virt. eigenvalues -- 1.42639 1.43843 1.44353 1.44840 1.45266 Beta virt. eigenvalues -- 1.45833 1.46382 1.46930 1.48232 1.48954 Beta virt. eigenvalues -- 1.50737 1.51146 1.51661 1.52864 1.53120 Beta virt. eigenvalues -- 1.53622 1.54479 1.54979 1.55882 1.56745 Beta virt. eigenvalues -- 1.57123 1.57942 1.58452 1.58822 1.59021 Beta virt. eigenvalues -- 1.59431 1.59886 1.60978 1.61678 1.62160 Beta virt. eigenvalues -- 1.62625 1.63135 1.64057 1.64298 1.65087 Beta virt. eigenvalues -- 1.65726 1.65916 1.66754 1.67416 1.68251 Beta virt. eigenvalues -- 1.69176 1.69839 1.70810 1.70907 1.71896 Beta virt. eigenvalues -- 1.73036 1.73393 1.74196 1.74584 1.74847 Beta virt. eigenvalues -- 1.75197 1.76611 1.77377 1.78531 1.79014 Beta virt. eigenvalues -- 1.79777 1.80149 1.81109 1.81942 1.82047 Beta virt. eigenvalues -- 1.82917 1.83812 1.84851 1.86357 1.86658 Beta virt. eigenvalues -- 1.87398 1.87900 1.88910 1.89481 1.89959 Beta virt. eigenvalues -- 1.90355 1.92296 1.92730 1.93908 1.94490 Beta virt. eigenvalues -- 1.95509 1.96089 1.97265 1.98148 1.98907 Beta virt. eigenvalues -- 1.99531 2.00120 2.00625 2.01284 2.02824 Beta virt. eigenvalues -- 2.03642 2.04311 2.05543 2.06745 2.07383 Beta virt. eigenvalues -- 2.07752 2.08618 2.09570 2.10945 2.11660 Beta virt. eigenvalues -- 2.12811 2.13515 2.14306 2.15245 2.16361 Beta virt. eigenvalues -- 2.16961 2.18083 2.18517 2.19324 2.19568 Beta virt. eigenvalues -- 2.21259 2.21457 2.22547 2.23834 2.24711 Beta virt. eigenvalues -- 2.25001 2.26098 2.27312 2.28602 2.28988 Beta virt. eigenvalues -- 2.29291 2.30635 2.32412 2.33260 2.33741 Beta virt. eigenvalues -- 2.35432 2.36172 2.37566 2.38890 2.40140 Beta virt. eigenvalues -- 2.40403 2.41248 2.42538 2.43643 2.44947 Beta virt. eigenvalues -- 2.45619 2.47634 2.49125 2.50485 2.52206 Beta virt. eigenvalues -- 2.53036 2.53910 2.56661 2.57691 2.59444 Beta virt. eigenvalues -- 2.59963 2.60772 2.63279 2.64344 2.66026 Beta virt. eigenvalues -- 2.66652 2.68163 2.68828 2.70869 2.72032 Beta virt. eigenvalues -- 2.73213 2.75091 2.75438 2.76776 2.78325 Beta virt. eigenvalues -- 2.81347 2.82990 2.87011 2.90031 2.90837 Beta virt. eigenvalues -- 2.90970 2.94265 2.94381 2.95182 2.97630 Beta virt. eigenvalues -- 2.99346 3.01836 3.03004 3.03553 3.05852 Beta virt. eigenvalues -- 3.06565 3.07382 3.09095 3.14177 3.15705 Beta virt. eigenvalues -- 3.19255 3.19465 3.20945 3.22200 3.22385 Beta virt. eigenvalues -- 3.24832 3.25174 3.26896 3.29410 3.30352 Beta virt. eigenvalues -- 3.32151 3.32495 3.34580 3.36623 3.37904 Beta virt. eigenvalues -- 3.38957 3.40284 3.41424 3.42257 3.44782 Beta virt. eigenvalues -- 3.45031 3.46481 3.47037 3.48323 3.49353 Beta virt. eigenvalues -- 3.50727 3.51329 3.52150 3.53744 3.53970 Beta virt. eigenvalues -- 3.55265 3.55996 3.56451 3.58009 3.58763 Beta virt. eigenvalues -- 3.60675 3.61431 3.62419 3.62822 3.64976 Beta virt. eigenvalues -- 3.65573 3.65714 3.68006 3.68142 3.69211 Beta virt. eigenvalues -- 3.70423 3.71474 3.72490 3.73828 3.75290 Beta virt. eigenvalues -- 3.76409 3.76964 3.77676 3.78317 3.78672 Beta virt. eigenvalues -- 3.80477 3.82362 3.84974 3.85210 3.86251 Beta virt. eigenvalues -- 3.86716 3.87280 3.88500 3.90231 3.91168 Beta virt. eigenvalues -- 3.91884 3.92521 3.95322 3.95527 3.96366 Beta virt. eigenvalues -- 3.97270 3.98035 3.99275 4.00336 4.01087 Beta virt. eigenvalues -- 4.02606 4.03820 4.04704 4.05752 4.07638 Beta virt. eigenvalues -- 4.08527 4.09243 4.09648 4.10872 4.11796 Beta virt. eigenvalues -- 4.12397 4.13223 4.13656 4.15687 4.17451 Beta virt. eigenvalues -- 4.18839 4.19904 4.21622 4.22870 4.22950 Beta virt. eigenvalues -- 4.25565 4.26336 4.28389 4.31252 4.31623 Beta virt. eigenvalues -- 4.33987 4.35528 4.37235 4.38125 4.39933 Beta virt. eigenvalues -- 4.41530 4.43207 4.43781 4.44623 4.46125 Beta virt. eigenvalues -- 4.47149 4.47876 4.49482 4.50315 4.51153 Beta virt. eigenvalues -- 4.53288 4.54055 4.54759 4.55654 4.58489 Beta virt. eigenvalues -- 4.59311 4.60429 4.61759 4.62184 4.63464 Beta virt. eigenvalues -- 4.65534 4.65958 4.67981 4.69596 4.70838 Beta virt. eigenvalues -- 4.71807 4.72836 4.75012 4.76642 4.77912 Beta virt. eigenvalues -- 4.78350 4.79331 4.81650 4.83010 4.84503 Beta virt. eigenvalues -- 4.85653 4.87094 4.87942 4.88667 4.90297 Beta virt. eigenvalues -- 4.90423 4.91588 4.93431 4.96676 4.97612 Beta virt. eigenvalues -- 5.00461 5.01540 5.02679 5.04511 5.05265 Beta virt. eigenvalues -- 5.07969 5.09341 5.10452 5.10885 5.13243 Beta virt. eigenvalues -- 5.14500 5.15587 5.16657 5.17417 5.18680 Beta virt. eigenvalues -- 5.19911 5.21878 5.22492 5.23199 5.24373 Beta virt. eigenvalues -- 5.25317 5.26555 5.27046 5.28119 5.29516 Beta virt. eigenvalues -- 5.33613 5.34098 5.34544 5.37743 5.39209 Beta virt. eigenvalues -- 5.40456 5.42451 5.43689 5.45182 5.46225 Beta virt. eigenvalues -- 5.47159 5.50352 5.51596 5.55964 5.58141 Beta virt. eigenvalues -- 5.59885 5.60811 5.62664 5.65353 5.66245 Beta virt. eigenvalues -- 5.67450 5.69319 5.71648 5.79751 5.82720 Beta virt. eigenvalues -- 5.84757 5.87437 5.89293 5.89973 5.91382 Beta virt. eigenvalues -- 5.92222 5.93831 5.97400 5.97879 6.00627 Beta virt. eigenvalues -- 6.03132 6.04338 6.06490 6.09961 6.13437 Beta virt. eigenvalues -- 6.14319 6.15421 6.22988 6.26638 6.28779 Beta virt. eigenvalues -- 6.34474 6.38165 6.40296 6.42293 6.45654 Beta virt. eigenvalues -- 6.49588 6.53630 6.56088 6.56342 6.57660 Beta virt. eigenvalues -- 6.59359 6.61677 6.65038 6.65190 6.67371 Beta virt. eigenvalues -- 6.68383 6.70844 6.72133 6.75136 6.77332 Beta virt. eigenvalues -- 6.79567 6.81961 6.83939 6.84969 6.91811 Beta virt. eigenvalues -- 6.93799 6.97514 6.99040 7.01211 7.04540 Beta virt. eigenvalues -- 7.05901 7.06956 7.08900 7.11915 7.15616 Beta virt. eigenvalues -- 7.18120 7.23092 7.26191 7.28769 7.29988 Beta virt. eigenvalues -- 7.32907 7.40321 7.43660 7.46933 7.52517 Beta virt. eigenvalues -- 7.56231 7.67790 7.77655 7.83764 7.87085 Beta virt. eigenvalues -- 8.05160 8.27078 8.41017 8.46821 14.08755 Beta virt. eigenvalues -- 15.56522 15.63721 16.15129 17.50987 17.85001 Beta virt. eigenvalues -- 17.98886 18.21622 18.73613 19.89160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.406271 0.489048 0.001454 -0.015537 -0.120020 -0.031241 2 C 0.489048 7.041506 0.438551 0.444467 -0.557135 0.041173 3 H 0.001454 0.438551 0.376713 -0.003931 0.023325 -0.030738 4 H -0.015537 0.444467 -0.003931 0.432446 -0.056264 0.004496 5 C -0.120020 -0.557135 0.023325 -0.056264 7.053145 -0.578212 6 C -0.031241 0.041173 -0.030738 0.004496 -0.578212 6.739417 7 H 0.001924 -0.037817 -0.005863 -0.006581 -0.185911 0.131897 8 H -0.046931 -0.162567 -0.011502 -0.005671 -0.153483 0.460712 9 C 0.005843 -0.028729 0.005344 -0.005548 0.152377 -0.196740 10 H 0.001868 -0.001542 -0.000640 -0.001421 -0.014147 -0.098590 11 C -0.000322 -0.005916 -0.000337 0.001615 -0.003093 0.137454 12 H 0.000042 0.001440 0.000472 0.000156 -0.001084 -0.013367 13 H 0.000113 -0.000988 -0.000069 0.000063 0.010041 -0.016821 14 H -0.000051 0.000600 0.000069 0.000049 0.000151 0.004386 15 C 0.010893 -0.147518 -0.018481 -0.025666 -0.840974 -0.082764 16 H -0.005186 -0.029386 -0.008606 0.005686 -0.050245 0.026927 17 H 0.000909 0.015711 0.004188 -0.003917 -0.000602 -0.064264 18 H 0.003264 -0.049525 -0.005244 -0.023808 -0.165231 0.015082 19 O 0.015387 0.029942 -0.012004 -0.012113 -0.341490 0.069128 20 O 0.028252 0.013118 -0.003471 0.006847 -0.051551 -0.077771 21 O 0.000634 0.011232 0.000592 0.001129 -0.021142 0.020940 22 O 0.001603 -0.001280 0.000048 -0.000481 0.015551 -0.041468 23 H 0.001202 0.001092 -0.000204 -0.000047 -0.005419 -0.009207 7 8 9 10 11 12 1 H 0.001924 -0.046931 0.005843 0.001868 -0.000322 0.000042 2 C -0.037817 -0.162567 -0.028729 -0.001542 -0.005916 0.001440 3 H -0.005863 -0.011502 0.005344 -0.000640 -0.000337 0.000472 4 H -0.006581 -0.005671 -0.005548 -0.001421 0.001615 0.000156 5 C -0.185911 -0.153483 0.152377 -0.014147 -0.003093 -0.001084 6 C 0.131897 0.460712 -0.196740 -0.098590 0.137454 -0.013367 7 H 0.827953 -0.093531 -0.070708 0.016391 -0.069349 -0.022781 8 H -0.093531 0.850102 -0.059428 0.012160 -0.050272 -0.006496 9 C -0.070708 -0.059428 6.164286 0.268045 -0.467452 -0.005536 10 H 0.016391 0.012160 0.268045 0.696195 -0.166589 -0.008394 11 C -0.069349 -0.050272 -0.467452 -0.166589 6.625219 0.418454 12 H -0.022781 -0.006496 -0.005536 -0.008394 0.418454 0.388134 13 H 0.000597 -0.027202 -0.045436 0.003921 0.422047 -0.003562 14 H -0.001804 -0.000683 0.003470 -0.027603 0.422680 -0.004938 15 C 0.041753 0.044695 -0.067821 0.020640 -0.018190 0.002213 16 H -0.008660 0.015388 -0.022444 0.003103 0.003755 -0.000130 17 H 0.003797 -0.002494 0.016603 -0.077168 0.000256 0.001239 18 H 0.006258 0.003241 0.010110 0.015125 -0.003321 -0.000338 19 O 0.000936 0.010758 0.040209 -0.003299 0.003422 0.000077 20 O 0.012963 -0.063424 0.015264 0.002052 -0.002056 0.000673 21 O -0.007720 0.000375 -0.301843 0.062860 0.017265 -0.006604 22 O 0.004923 -0.030199 -0.059831 0.001705 0.004253 0.006013 23 H 0.006483 0.003554 0.018146 -0.001118 -0.001950 -0.001109 13 14 15 16 17 18 1 H 0.000113 -0.000051 0.010893 -0.005186 0.000909 0.003264 2 C -0.000988 0.000600 -0.147518 -0.029386 0.015711 -0.049525 3 H -0.000069 0.000069 -0.018481 -0.008606 0.004188 -0.005244 4 H 0.000063 0.000049 -0.025666 0.005686 -0.003917 -0.023808 5 C 0.010041 0.000151 -0.840974 -0.050245 -0.000602 -0.165231 6 C -0.016821 0.004386 -0.082764 0.026927 -0.064264 0.015082 7 H 0.000597 -0.001804 0.041753 -0.008660 0.003797 0.006258 8 H -0.027202 -0.000683 0.044695 0.015388 -0.002494 0.003241 9 C -0.045436 0.003470 -0.067821 -0.022444 0.016603 0.010110 10 H 0.003921 -0.027603 0.020640 0.003103 -0.077168 0.015125 11 C 0.422047 0.422680 -0.018190 0.003755 0.000256 -0.003321 12 H -0.003562 -0.004938 0.002213 -0.000130 0.001239 -0.000338 13 H 0.378795 -0.008380 -0.004286 -0.000176 -0.001070 -0.000174 14 H -0.008380 0.379801 -0.000365 0.000083 0.000439 -0.000118 15 C -0.004286 -0.000365 6.997640 0.385143 0.337001 0.563246 16 H -0.000176 0.000083 0.385143 0.397377 -0.030319 -0.003077 17 H -0.001070 0.000439 0.337001 -0.030319 0.490879 -0.043602 18 H -0.000174 -0.000118 0.563246 -0.003077 -0.043602 0.501731 19 O 0.000532 0.000482 0.065182 -0.003574 0.034867 0.023356 20 O 0.000346 -0.000605 0.025360 0.000130 -0.006447 -0.002733 21 O 0.011025 -0.022140 0.021454 0.001434 0.007257 -0.001825 22 O 0.017167 -0.001536 0.000529 -0.000687 -0.000182 0.000477 23 H -0.002408 0.000257 0.000932 -0.000388 -0.000003 0.000059 19 20 21 22 23 1 H 0.015387 0.028252 0.000634 0.001603 0.001202 2 C 0.029942 0.013118 0.011232 -0.001280 0.001092 3 H -0.012004 -0.003471 0.000592 0.000048 -0.000204 4 H -0.012113 0.006847 0.001129 -0.000481 -0.000047 5 C -0.341490 -0.051551 -0.021142 0.015551 -0.005419 6 C 0.069128 -0.077771 0.020940 -0.041468 -0.009207 7 H 0.000936 0.012963 -0.007720 0.004923 0.006483 8 H 0.010758 -0.063424 0.000375 -0.030199 0.003554 9 C 0.040209 0.015264 -0.301843 -0.059831 0.018146 10 H -0.003299 0.002052 0.062860 0.001705 -0.001118 11 C 0.003422 -0.002056 0.017265 0.004253 -0.001950 12 H 0.000077 0.000673 -0.006604 0.006013 -0.001109 13 H 0.000532 0.000346 0.011025 0.017167 -0.002408 14 H 0.000482 -0.000605 -0.022140 -0.001536 0.000257 15 C 0.065182 0.025360 0.021454 0.000529 0.000932 16 H -0.003574 0.000130 0.001434 -0.000687 -0.000388 17 H 0.034867 -0.006447 0.007257 -0.000182 -0.000003 18 H 0.023356 -0.002733 -0.001825 0.000477 0.000059 19 O 8.719105 -0.342519 -0.026825 0.007002 -0.004716 20 O -0.342519 8.912763 0.011770 -0.017535 0.004578 21 O -0.026825 0.011770 8.915717 -0.208806 0.030265 22 O 0.007002 -0.017535 -0.208806 8.563956 0.163806 23 H -0.004716 0.004578 0.030265 0.163806 0.547491 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000648 -0.000914 -0.000561 0.002136 -0.011284 0.004611 2 C -0.000914 0.004075 0.003171 0.003874 -0.010601 0.011196 3 H -0.000561 0.003171 0.000694 -0.004087 0.011091 -0.003111 4 H 0.002136 0.003874 -0.004087 0.005954 -0.015321 0.001219 5 C -0.011284 -0.010601 0.011091 -0.015321 -0.011274 0.026281 6 C 0.004611 0.011196 -0.003111 0.001219 0.026281 0.008933 7 H 0.005542 0.011739 -0.006034 0.001961 -0.029685 -0.015008 8 H -0.003117 -0.004175 0.002246 -0.001089 0.017957 -0.000797 9 C -0.000173 0.001275 0.000249 -0.000201 0.007093 -0.002318 10 H 0.000097 0.000214 -0.000201 0.000071 -0.004314 0.003809 11 C -0.000342 -0.000873 0.000218 -0.000090 0.011408 -0.007136 12 H -0.000064 -0.000167 0.000043 -0.000019 -0.000367 0.001630 13 H 0.000067 0.000126 -0.000055 0.000015 0.000180 -0.000375 14 H -0.000037 -0.000085 0.000015 -0.000002 0.001928 -0.002532 15 C 0.002252 0.004981 -0.003238 0.003144 -0.018789 -0.007446 16 H -0.000015 -0.001552 0.000477 -0.000320 0.004222 -0.002721 17 H 0.000102 0.001306 -0.000098 0.000052 -0.000574 0.000870 18 H 0.000062 0.000924 -0.000074 -0.000070 0.001315 0.000040 19 O 0.003921 -0.008136 -0.002893 0.007302 -0.026447 0.006307 20 O -0.006710 -0.016125 0.002582 -0.003485 0.053754 -0.021393 21 O 0.000258 0.000810 -0.000153 0.000178 -0.009681 0.000922 22 O -0.000049 -0.000380 0.000025 -0.000051 0.000857 0.000962 23 H -0.000195 -0.000482 0.000053 -0.000028 0.000654 0.001003 7 8 9 10 11 12 1 H 0.005542 -0.003117 -0.000173 0.000097 -0.000342 -0.000064 2 C 0.011739 -0.004175 0.001275 0.000214 -0.000873 -0.000167 3 H -0.006034 0.002246 0.000249 -0.000201 0.000218 0.000043 4 H 0.001961 -0.001089 -0.000201 0.000071 -0.000090 -0.000019 5 C -0.029685 0.017957 0.007093 -0.004314 0.011408 -0.000367 6 C -0.015008 -0.000797 -0.002318 0.003809 -0.007136 0.001630 7 H 0.070818 -0.028221 -0.011643 0.007155 -0.014793 -0.001317 8 H -0.028221 0.012926 0.003140 -0.002487 0.007367 0.000938 9 C -0.011643 0.003140 0.011643 -0.004615 0.001020 -0.000906 10 H 0.007155 -0.002487 -0.004615 0.002058 -0.002537 0.000065 11 C -0.014793 0.007367 0.001020 -0.002537 0.008824 0.000748 12 H -0.001317 0.000938 -0.000906 0.000065 0.000748 -0.000848 13 H -0.000341 0.000563 0.000556 0.000189 -0.000854 0.000163 14 H -0.001690 0.000620 -0.001149 -0.000757 0.003572 0.000162 15 C 0.006466 -0.003511 -0.004645 0.001777 -0.002406 0.000033 16 H -0.000909 -0.000209 0.001571 -0.000642 0.000265 0.000067 17 H -0.001982 0.000705 0.000388 -0.000753 0.000114 0.000036 18 H 0.000481 -0.000084 -0.000415 -0.000037 -0.000018 -0.000021 19 O -0.002817 0.003344 -0.003643 -0.002455 0.001322 0.000001 20 O 0.005055 -0.003078 -0.000035 0.001728 -0.003801 -0.000110 21 O 0.003673 -0.002653 -0.000405 0.000641 -0.000434 0.000005 22 O 0.000230 -0.000208 0.000803 0.000662 -0.001476 -0.000022 23 H -0.001034 0.001223 -0.000206 -0.000636 0.000708 0.000034 13 14 15 16 17 18 1 H 0.000067 -0.000037 0.002252 -0.000015 0.000102 0.000062 2 C 0.000126 -0.000085 0.004981 -0.001552 0.001306 0.000924 3 H -0.000055 0.000015 -0.003238 0.000477 -0.000098 -0.000074 4 H 0.000015 -0.000002 0.003144 -0.000320 0.000052 -0.000070 5 C 0.000180 0.001928 -0.018789 0.004222 -0.000574 0.001315 6 C -0.000375 -0.002532 -0.007446 -0.002721 0.000870 0.000040 7 H -0.000341 -0.001690 0.006466 -0.000909 -0.001982 0.000481 8 H 0.000563 0.000620 -0.003511 -0.000209 0.000705 -0.000084 9 C 0.000556 -0.001149 -0.004645 0.001571 0.000388 -0.000415 10 H 0.000189 -0.000757 0.001777 -0.000642 -0.000753 -0.000037 11 C -0.000854 0.003572 -0.002406 0.000265 0.000114 -0.000018 12 H 0.000163 0.000162 0.000033 0.000067 0.000036 -0.000021 13 H -0.000104 -0.000110 0.000030 0.000002 -0.000053 0.000009 14 H -0.000110 0.001409 -0.000474 -0.000022 0.000001 0.000008 15 C 0.000030 -0.000474 0.020420 -0.001984 0.000437 -0.001581 16 H 0.000002 -0.000022 -0.001984 -0.001283 0.002397 0.000999 17 H -0.000053 0.000001 0.000437 0.002397 -0.002367 -0.000592 18 H 0.000009 0.000008 -0.001581 0.000999 -0.000592 -0.001691 19 O -0.000062 0.000241 0.004567 0.000013 0.000065 0.001083 20 O -0.000175 -0.000410 0.002044 -0.000033 -0.000431 0.000343 21 O -0.000058 0.000358 0.003434 -0.000324 -0.000038 0.000155 22 O 0.000129 -0.000928 -0.000111 0.000009 -0.000010 -0.000003 23 H -0.000081 0.000173 -0.000495 0.000032 0.000027 -0.000027 19 20 21 22 23 1 H 0.003921 -0.006710 0.000258 -0.000049 -0.000195 2 C -0.008136 -0.016125 0.000810 -0.000380 -0.000482 3 H -0.002893 0.002582 -0.000153 0.000025 0.000053 4 H 0.007302 -0.003485 0.000178 -0.000051 -0.000028 5 C -0.026447 0.053754 -0.009681 0.000857 0.000654 6 C 0.006307 -0.021393 0.000922 0.000962 0.001003 7 H -0.002817 0.005055 0.003673 0.000230 -0.001034 8 H 0.003344 -0.003078 -0.002653 -0.000208 0.001223 9 C -0.003643 -0.000035 -0.000405 0.000803 -0.000206 10 H -0.002455 0.001728 0.000641 0.000662 -0.000636 11 C 0.001322 -0.003801 -0.000434 -0.001476 0.000708 12 H 0.000001 -0.000110 0.000005 -0.000022 0.000034 13 H -0.000062 -0.000175 -0.000058 0.000129 -0.000081 14 H 0.000241 -0.000410 0.000358 -0.000928 0.000173 15 C 0.004567 0.002044 0.003434 -0.000111 -0.000495 16 H 0.000013 -0.000033 -0.000324 0.000009 0.000032 17 H 0.000065 -0.000431 -0.000038 -0.000010 0.000027 18 H 0.001083 0.000343 0.000155 -0.000003 -0.000027 19 O 0.545957 -0.193559 -0.008099 0.001260 0.003737 20 O -0.193559 0.839081 0.009166 -0.003934 -0.006733 21 O -0.008099 0.009166 0.012230 -0.001985 -0.001226 22 O 0.001260 -0.003934 -0.001985 0.012830 0.003565 23 H 0.003737 -0.006733 -0.001226 0.003565 -0.006815 Mulliken charges and spin densities: 1 2 1 H 0.250583 -0.003765 2 C -1.505477 0.000201 3 H 0.250335 0.000358 4 H 0.264031 0.001143 5 C 1.891414 -0.001595 6 C -0.410429 0.004945 7 H 0.454851 -0.002355 8 H 0.312900 0.001400 9 C 0.631821 -0.002616 10 H 0.296443 -0.000967 11 C -1.267573 0.000806 12 H 0.255428 0.000085 13 H 0.265925 -0.000236 14 H 0.255755 0.000294 15 C -1.310615 0.004907 16 H 0.323853 0.000039 17 H 0.316924 -0.000399 18 H 0.157046 0.000807 19 O -0.273847 0.331010 20 O -0.466003 0.653742 21 O -0.517043 0.006773 22 O -0.425029 0.012174 23 H 0.248704 -0.006749 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.740527 -0.002064 5 C 1.891414 -0.001595 6 C 0.357322 0.003990 9 C 0.928265 -0.003584 11 C -0.490464 0.000949 15 C -0.512791 0.005354 19 O -0.273847 0.331010 20 O -0.466003 0.653742 21 O -0.517043 0.006773 22 O -0.176325 0.005425 Electronic spatial extent (au): = 1535.3490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8946 Y= -3.7843 Z= -0.8954 Tot= 4.3257 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.5641 YY= -61.8718 ZZ= -61.6055 XY= 0.4981 XZ= 1.4966 YZ= -1.1316 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5503 YY= 0.1420 ZZ= 0.4083 XY= 0.4981 XZ= 1.4966 YZ= -1.1316 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.7168 YYY= 10.2258 ZZZ= 2.6110 XYY= -3.2023 XXY= -6.9289 XXZ= -0.6433 XZZ= 1.5072 YZZ= 3.4933 YYZ= 0.4394 XYZ= 2.0216 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1126.1304 YYYY= -514.6258 ZZZZ= -302.6598 XXXY= 19.2613 XXXZ= 0.1955 YYYX= -12.8690 YYYZ= 2.3883 ZZZX= -2.0305 ZZZY= -5.2702 XXYY= -292.4286 XXZZ= -242.1257 YYZZ= -137.1512 XXYZ= -5.1412 YYXZ= -0.9493 ZZXY= -0.3283 N-N= 6.201924672966D+02 E-N=-2.498152617809D+03 KE= 5.340834430176D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00016 -0.73320 -0.26162 -0.24457 2 C(13) 0.00518 5.82163 2.07730 1.94189 3 H(1) -0.00031 -1.38098 -0.49277 -0.46064 4 H(1) -0.00028 -1.25712 -0.44857 -0.41933 5 C(13) -0.00991 -11.14081 -3.97532 -3.71617 6 C(13) 0.00111 1.25086 0.44634 0.41724 7 H(1) -0.00045 -2.01654 -0.71955 -0.67264 8 H(1) -0.00024 -1.05943 -0.37803 -0.35339 9 C(13) -0.00070 -0.78260 -0.27925 -0.26105 10 H(1) 0.00003 0.14741 0.05260 0.04917 11 C(13) 0.00111 1.25249 0.44692 0.41778 12 H(1) -0.00003 -0.15402 -0.05496 -0.05138 13 H(1) -0.00002 -0.09920 -0.03540 -0.03309 14 H(1) 0.00004 0.19946 0.07117 0.06653 15 C(13) -0.00090 -1.01149 -0.36092 -0.33740 16 H(1) -0.00047 -2.09941 -0.74912 -0.70029 17 H(1) -0.00013 -0.59215 -0.21130 -0.19752 18 H(1) -0.00008 -0.37795 -0.13486 -0.12607 19 O(17) 0.04331 -26.25221 -9.36744 -8.75679 20 O(17) 0.03990 -24.18904 -8.63125 -8.06859 21 O(17) 0.00198 -1.19990 -0.42815 -0.40024 22 O(17) -0.00430 2.60542 0.92968 0.86907 23 H(1) -0.00137 -6.12991 -2.18730 -2.04472 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004330 0.001873 0.002457 2 Atom -0.003558 -0.004562 0.008120 3 Atom -0.002565 0.004565 -0.002000 4 Atom 0.005350 -0.000318 -0.005032 5 Atom -0.006980 0.014200 -0.007221 6 Atom 0.007566 -0.001348 -0.006218 7 Atom -0.002362 0.004670 -0.002309 8 Atom -0.002948 0.003744 -0.000796 9 Atom 0.002251 0.001389 -0.003641 10 Atom 0.000101 0.001928 -0.002030 11 Atom 0.002186 -0.000484 -0.001702 12 Atom 0.000289 0.000665 -0.000954 13 Atom 0.001584 -0.000543 -0.001040 14 Atom 0.001233 -0.000215 -0.001017 15 Atom -0.004037 0.007748 -0.003710 16 Atom -0.002268 0.004329 -0.002061 17 Atom -0.004495 0.003610 0.000885 18 Atom -0.002182 0.003250 -0.001068 19 Atom 1.664562 -0.853109 -0.811453 20 Atom 2.620174 -1.382116 -1.238058 21 Atom 0.039701 -0.016192 -0.023509 22 Atom 0.069964 -0.035379 -0.034585 23 Atom 0.033432 -0.015480 -0.017952 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006328 -0.005350 0.007346 2 Atom -0.008226 -0.017721 0.007493 3 Atom -0.002707 -0.001540 0.002755 4 Atom -0.007178 -0.002643 0.002099 5 Atom 0.000001 -0.000725 0.003404 6 Atom 0.008253 0.014761 0.005953 7 Atom 0.001868 0.001092 0.003193 8 Atom 0.007958 0.006247 0.007396 9 Atom 0.005060 -0.000262 -0.000142 10 Atom 0.003181 -0.001048 -0.001414 11 Atom 0.002468 0.001459 0.000580 12 Atom 0.001542 0.000437 0.000546 13 Atom 0.001771 0.001284 0.000647 14 Atom 0.001404 -0.000056 0.000009 15 Atom -0.001930 0.000687 -0.005377 16 Atom -0.000494 0.000096 -0.001939 17 Atom 0.001336 -0.001108 -0.007212 18 Atom -0.004131 0.002636 -0.005149 19 Atom 0.164518 -0.548254 -0.001151 20 Atom 0.310469 -0.825468 -0.037850 21 Atom 0.024299 -0.010401 -0.002090 22 Atom 0.010205 -0.013318 -0.002292 23 Atom 0.000598 -0.007339 -0.001356 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0084 -4.461 -1.592 -1.488 0.8821 0.4532 0.1286 1 H(1) Bbb -0.0050 -2.670 -0.953 -0.891 0.2074 -0.6187 0.7578 Bcc 0.0134 7.131 2.544 2.379 -0.4229 0.6418 0.6397 Baa -0.0169 -2.273 -0.811 -0.758 0.8251 0.2383 0.5123 2 C(13) Bbb -0.0080 -1.078 -0.385 -0.360 -0.0005 0.9070 -0.4211 Bcc 0.0250 3.351 1.196 1.118 -0.5650 0.3472 0.7485 Baa -0.0039 -2.067 -0.738 -0.690 0.8268 0.0837 0.5562 3 H(1) Bbb -0.0027 -1.454 -0.519 -0.485 -0.4636 -0.4586 0.7581 Bcc 0.0066 3.522 1.257 1.175 -0.3185 0.8847 0.3404 Baa -0.0058 -3.113 -1.111 -1.038 -0.0434 -0.4041 0.9137 4 H(1) Bbb -0.0051 -2.725 -0.972 -0.909 0.5886 0.7286 0.3503 Bcc 0.0109 5.838 2.083 1.947 0.8073 -0.5530 -0.2062 Baa -0.0082 -1.097 -0.392 -0.366 0.5135 -0.1291 0.8483 5 C(13) Bbb -0.0066 -0.879 -0.314 -0.293 0.8580 0.0831 -0.5068 Bcc 0.0147 1.976 0.705 0.659 -0.0051 0.9881 0.1534 Baa -0.0156 -2.100 -0.749 -0.700 -0.5224 -0.0528 0.8511 6 C(13) Bbb -0.0058 -0.783 -0.280 -0.261 -0.3722 0.9121 -0.1719 Bcc 0.0215 2.883 1.029 0.962 0.7672 0.4066 0.4961 Baa -0.0037 -1.967 -0.702 -0.656 -0.3720 -0.2576 0.8918 7 H(1) Bbb -0.0027 -1.464 -0.522 -0.488 0.8976 -0.3445 0.2750 Bcc 0.0064 3.431 1.224 1.145 0.2364 0.9027 0.3594 Baa -0.0087 -4.640 -1.655 -1.548 0.8660 -0.3312 -0.3748 8 H(1) Bbb -0.0062 -3.327 -1.187 -1.110 0.0877 -0.6373 0.7657 Bcc 0.0149 7.967 2.843 2.658 0.4924 0.6959 0.5228 Baa -0.0037 -0.491 -0.175 -0.164 0.1395 -0.1121 0.9838 9 C(13) Bbb -0.0032 -0.435 -0.155 -0.145 -0.6620 0.7283 0.1769 Bcc 0.0069 0.927 0.331 0.309 0.7364 0.6760 -0.0274 Baa -0.0025 -1.326 -0.473 -0.442 0.0944 0.2414 0.9658 10 H(1) Bbb -0.0023 -1.224 -0.437 -0.408 0.8076 -0.5859 0.0675 Bcc 0.0048 2.550 0.910 0.851 0.5822 0.7736 -0.2503 Baa -0.0023 -0.307 -0.110 -0.103 -0.4742 0.3952 0.7867 11 C(13) Bbb -0.0018 -0.239 -0.085 -0.080 -0.2790 0.7800 -0.5601 Bcc 0.0041 0.547 0.195 0.182 0.8350 0.4851 0.2597 Baa -0.0011 -0.603 -0.215 -0.201 0.2752 -0.4882 0.8282 12 H(1) Bbb -0.0011 -0.563 -0.201 -0.188 0.7125 -0.4748 -0.5167 Bcc 0.0022 1.166 0.416 0.389 0.6455 0.7322 0.2172 Baa -0.0016 -0.858 -0.306 -0.286 -0.5507 0.5183 0.6543 13 H(1) Bbb -0.0015 -0.788 -0.281 -0.263 -0.1311 0.7204 -0.6811 Bcc 0.0031 1.647 0.588 0.549 0.8243 0.4609 0.3288 Baa -0.0011 -0.581 -0.207 -0.194 -0.4688 0.7575 -0.4544 14 H(1) Bbb -0.0010 -0.533 -0.190 -0.178 -0.2258 0.3946 0.8907 Bcc 0.0021 1.115 0.398 0.372 0.8539 0.5202 -0.0139 Baa -0.0058 -0.784 -0.280 -0.261 0.0465 0.3732 0.9266 15 C(13) Bbb -0.0043 -0.581 -0.207 -0.194 0.9887 0.1152 -0.0960 Bcc 0.0102 1.365 0.487 0.455 -0.1426 0.9206 -0.3637 Baa -0.0026 -1.392 -0.497 -0.464 0.1316 0.2756 0.9522 16 H(1) Bbb -0.0023 -1.226 -0.437 -0.409 0.9889 0.0310 -0.1456 Bcc 0.0049 2.618 0.934 0.873 -0.0697 0.9608 -0.2684 Baa -0.0051 -2.717 -0.970 -0.906 0.0025 0.6379 0.7701 17 H(1) Bbb -0.0047 -2.511 -0.896 -0.838 0.9927 -0.0944 0.0750 Bcc 0.0098 5.228 1.865 1.744 0.1206 0.7643 -0.6335 Baa -0.0045 -2.419 -0.863 -0.807 0.3987 0.6437 0.6532 18 H(1) Bbb -0.0043 -2.303 -0.822 -0.768 0.8224 0.0643 -0.5653 Bcc 0.0089 4.722 1.685 1.575 -0.4059 0.7625 -0.5038 Baa -0.9412 68.106 24.302 22.718 0.2132 -0.3864 0.8974 19 O(17) Bbb -0.8491 61.444 21.925 20.495 0.0249 0.9203 0.3904 Bcc 1.7904 -129.549 -46.226 -43.213 0.9767 0.0609 -0.2058 Baa -1.4315 103.581 36.960 34.551 0.1947 -0.6913 0.6958 20 O(17) Bbb -1.3811 99.932 35.658 33.334 0.0866 0.7187 0.6899 Bcc 2.8125 -203.513 -72.618 -67.885 0.9770 0.0741 -0.1998 Baa -0.0268 1.940 0.692 0.647 0.3449 -0.6572 0.6702 21 O(17) Bbb -0.0235 1.698 0.606 0.566 -0.1380 0.6707 0.7287 Bcc 0.0503 -3.638 -1.298 -1.213 0.9284 0.3438 -0.1406 Baa -0.0373 2.700 0.964 0.901 0.0163 0.7258 0.6877 22 O(17) Bbb -0.0353 2.555 0.912 0.852 0.1565 -0.6811 0.7152 Bcc 0.0726 -5.256 -1.875 -1.753 0.9875 0.0959 -0.1247 Baa -0.0194 -10.344 -3.691 -3.450 0.1275 0.3078 0.9429 23 H(1) Bbb -0.0151 -8.049 -2.872 -2.685 -0.0575 0.9513 -0.3028 Bcc 0.0345 18.393 6.563 6.135 0.9902 0.0156 -0.1390 --------------------------------------------------------------------------------- 1\1\GINC-NODE218\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\01-Dec-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,2.2252246 847,0.1029244746,-1.8730850431\C,2.4132564625,-0.49929923,-0.986049686 5\H,2.5249456915,-1.540339047,-1.2875582491\H,3.3451457619,-0.17057416 53,-0.5275055861\C,1.2620559381,-0.3752200558,-0.0007582907\C,-0.06629 3507,-0.6996405497,-0.6835626526\H,0.0552364793,-1.6720059037,-1.16536 23897\H,-0.2273979178,0.0223868058,-1.4849776323\C,-1.3126677771,-0.76 93881038,0.194253582\H,-1.1550502202,-1.4856039128,1.0041049703\C,-2.5 369284836,-1.1878667094,-0.6024140026\H,-2.3909620359,-2.1832216129,-1 .022734709\H,-2.7232030224,-0.490675875,-1.4172963227\H,-3.4130062606, -1.2081907387,0.0433998325\C,1.5141047388,-1.1649841129,1.2702293074\H ,1.4496698711,-2.2316383381,1.0565258522\H,0.783660562,-0.916437026,2. 0375956625\H,2.5083064415,-0.9524090493,1.6606553466\O,1.2498505485,1. 0264624827,0.486384778\O,0.9920891956,1.8958304145,-0.4397696832\O,-1. 5395123415,0.4276448452,0.9302819589\O,-1.8611082013,1.4791862776,0.02 88095605\H,-1.0194306082,1.95245913,-0.0368106034\\Version=EM64L-G09Re vD.01\State=2-A\HF=-537.1878348\S2=0.754799\S2-1=0.\S2A=0.750015\RMSD= 5.456e-09\RMSF=1.411e-06\Dipole=0.7591039,-1.4764475,-0.3744143\Quadru pole=-0.3936346,0.1300074,0.2636272,0.3444914,1.1333619,-0.8333396\PG= C01 [X(C6H13O4)]\\@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 6 days 5 hours 38 minutes 3.9 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 02:58:24 2017. 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: "24-mhp-avtz-17ooh-p001.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.2252246847,0.1029244746,-1.8730850431 C,0,2.4132564625,-0.49929923,-0.9860496865 H,0,2.5249456915,-1.540339047,-1.2875582491 H,0,3.3451457619,-0.1705741653,-0.5275055861 C,0,1.2620559381,-0.3752200558,-0.0007582907 C,0,-0.066293507,-0.6996405497,-0.6835626526 H,0,0.0552364793,-1.6720059037,-1.1653623897 H,0,-0.2273979178,0.0223868058,-1.4849776323 C,0,-1.3126677771,-0.7693881038,0.194253582 H,0,-1.1550502202,-1.4856039128,1.0041049703 C,0,-2.5369284836,-1.1878667094,-0.6024140026 H,0,-2.3909620359,-2.1832216129,-1.022734709 H,0,-2.7232030224,-0.490675875,-1.4172963227 H,0,-3.4130062606,-1.2081907387,0.0433998325 C,0,1.5141047388,-1.1649841129,1.2702293074 H,0,1.4496698711,-2.2316383381,1.0565258522 H,0,0.783660562,-0.916437026,2.0375956625 H,0,2.5083064415,-0.9524090493,1.6606553466 O,0,1.2498505485,1.0264624827,0.486384778 O,0,0.9920891956,1.8958304145,-0.4397696832 O,0,-1.5395123415,0.4276448452,0.9302819589 O,0,-1.8611082013,1.4791862776,0.0288095605 H,0,-1.0194306082,1.95245913,-0.0368106034 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5203 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5284 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5175 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.484 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.092 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0907 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5261 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0926 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5194 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4234 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0903 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0886 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0898 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0882 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0891 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2961 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4219 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9678 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7124 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.895 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.6197 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.4881 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.5685 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.5066 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.5634 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.9974 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 107.2209 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 114.0838 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.8767 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 102.592 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 106.822 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.4289 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.552 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.3635 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.6978 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.4074 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.7863 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 111.6576 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 112.9023 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.926 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 101.0105 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 111.9831 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.2248 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.7326 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.0314 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.6053 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.6275 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.5645 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.5937 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.1168 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.5065 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.7934 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.3809 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.3844 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.6164 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 109.2769 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 102.0007 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 53.5647 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -178.0013 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -66.201 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -66.2726 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 62.1614 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 173.9617 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 174.2379 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -57.3281 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 54.4721 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 52.5843 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -61.6821 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 173.645 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -74.7082 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 171.0254 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 46.3525 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 170.7396 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 56.4732 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -68.1997 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -70.7625 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 168.9693 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 48.6104 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 55.7866 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -64.4815 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 175.1596 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 174.5663 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 54.2981 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -66.0608 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 64.5302 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -55.674 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -177.3676 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -55.3797 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -176.2925 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) 56.4794 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 65.2252 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -55.6876 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) 177.0842 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -179.5634 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 59.5238 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) -67.7043 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 61.4381 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -58.7611 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -178.7837 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -59.9745 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) 179.8263 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 59.8037 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) -170.8385 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 68.9623 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -51.0603 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) 66.822 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) -176.0118 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) -60.2341 calculate D2E/DX2 analytically ! ! D52 D(9,21,22,23) -100.5427 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 2.225225 0.102924 -1.873085 2 6 0 2.413256 -0.499299 -0.986050 3 1 0 2.524946 -1.540339 -1.287558 4 1 0 3.345146 -0.170574 -0.527506 5 6 0 1.262056 -0.375220 -0.000758 6 6 0 -0.066294 -0.699641 -0.683563 7 1 0 0.055236 -1.672006 -1.165362 8 1 0 -0.227398 0.022387 -1.484978 9 6 0 -1.312668 -0.769388 0.194254 10 1 0 -1.155050 -1.485604 1.004105 11 6 0 -2.536928 -1.187867 -0.602414 12 1 0 -2.390962 -2.183222 -1.022735 13 1 0 -2.723203 -0.490676 -1.417296 14 1 0 -3.413006 -1.208191 0.043400 15 6 0 1.514105 -1.164984 1.270229 16 1 0 1.449670 -2.231638 1.056526 17 1 0 0.783661 -0.916437 2.037596 18 1 0 2.508306 -0.952409 1.660655 19 8 0 1.249851 1.026462 0.486385 20 8 0 0.992089 1.895830 -0.439770 21 8 0 -1.539512 0.427645 0.930282 22 8 0 -1.861108 1.479186 0.028810 23 1 0 -1.019431 1.952459 -0.036811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088513 0.000000 3 H 1.770025 1.089562 0.000000 4 H 1.771894 1.089376 1.768238 0.000000 5 C 2.159149 1.520348 2.146683 2.158380 0.000000 6 C 2.703725 2.505954 2.790359 3.455746 1.528392 7 H 2.891383 2.639631 2.476233 3.672147 2.119993 8 H 2.484446 2.737543 3.171196 3.703654 2.139970 9 C 4.189451 3.917726 4.185380 4.751288 2.612011 10 H 4.714648 4.203133 4.335561 4.932231 2.843432 11 C 5.094983 5.012548 5.120179 5.969865 3.931242 12 H 5.220990 5.090919 4.964834 6.099093 4.202124 13 H 5.004702 5.154538 5.353661 6.141584 4.231099 14 H 6.097671 5.958828 6.094345 6.861137 4.748894 15 C 3.463193 2.518413 2.775782 2.751983 1.517454 16 H 3.825479 2.846333 2.669989 3.217137 2.144607 17 H 4.290761 3.460060 3.804994 3.700981 2.162560 18 H 3.698809 2.686892 3.006310 2.469740 2.155593 19 O 2.715028 2.418579 3.370640 2.617467 1.483971 20 O 2.605672 2.838095 3.856897 3.132826 2.328794 21 O 4.705056 4.489536 5.031063 5.132533 3.059446 22 O 4.712687 4.818147 5.485237 5.489652 3.632334 23 H 4.161787 4.323831 5.130947 4.878276 3.259535 6 7 8 9 10 6 C 0.000000 7 H 1.091968 0.000000 8 H 1.090662 1.747284 0.000000 9 C 1.526065 2.129422 2.150473 0.000000 10 H 2.156699 2.491210 3.054522 1.092551 0.000000 11 C 2.519720 2.696409 2.752737 1.519414 2.139892 12 H 2.778513 2.503112 3.124002 2.154694 2.474314 13 H 2.764272 3.029643 2.548893 2.159718 3.051585 14 H 3.462309 3.702018 3.741438 2.150983 2.469469 15 C 2.555681 2.884003 3.468983 3.050387 2.701482 16 H 2.770031 2.682242 3.788460 3.242252 2.709960 17 H 2.859043 3.370523 3.783141 2.795376 2.269505 18 H 3.491105 3.810741 4.281275 4.096788 3.759726 19 O 2.465856 3.381879 2.660207 3.142757 3.515972 20 O 2.813553 3.759473 2.467671 3.580123 4.257826 21 O 2.458788 3.368009 2.778373 1.423406 1.952891 22 O 2.911378 3.876653 2.661358 2.320398 3.199953 23 H 2.891434 3.945286 2.539623 2.747332 3.594743 11 12 13 14 15 11 C 0.000000 12 H 1.090278 0.000000 13 H 1.088488 1.769399 0.000000 14 H 1.088577 1.769718 1.767566 0.000000 15 C 4.462980 4.641556 5.062831 5.077736 0.000000 16 H 4.442354 4.367622 5.153990 5.071439 1.089758 17 H 4.250840 4.587875 4.941219 4.655529 1.088198 18 H 5.534557 5.719992 6.087337 6.143524 1.089063 19 O 4.519782 5.082817 4.659492 5.189619 2.342366 20 O 4.689308 5.331374 4.522650 5.410477 3.544740 21 O 2.440056 3.369846 2.784881 2.640549 3.460724 22 O 2.822826 3.847041 2.591291 3.103320 4.463723 23 H 3.533320 4.467326 3.282909 3.965520 4.224406 16 17 18 19 20 16 H 0.000000 17 H 1.770825 0.000000 18 H 1.766950 1.765724 0.000000 19 O 3.313640 2.529515 2.622700 0.000000 20 O 4.414100 3.753616 3.850087 1.296150 0.000000 21 O 4.002866 2.903417 4.338529 2.887243 3.231349 22 O 5.078156 4.095001 5.259977 3.176854 2.921283 23 H 4.979811 3.973017 4.874893 2.506160 2.052266 21 22 23 21 O 0.000000 22 O 1.421906 0.000000 23 H 1.879045 0.967840 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 2.242013 0.062606 -1.852304 2 6 0 2.413410 -0.533269 -0.957643 3 1 0 2.515873 -1.578399 -1.248075 4 1 0 3.344228 -0.211207 -0.492246 5 6 0 1.253365 -0.386147 0.014008 6 6 0 -0.071428 -0.701366 -0.679926 7 1 0 0.043610 -1.679674 -1.151174 8 1 0 -0.215382 0.014802 -1.489818 9 6 0 -1.327804 -0.747952 0.185073 10 1 0 -1.187356 -1.458187 1.003309 11 6 0 -2.548433 -1.159541 -0.620705 12 1 0 -2.409890 -2.160535 -1.030000 13 1 0 -2.717708 -0.468039 -1.444098 14 1 0 -3.431505 -1.163312 0.015825 15 6 0 1.482454 -1.166618 1.295043 16 1 0 1.407576 -2.234435 1.090757 17 1 0 0.746912 -0.902106 2.052134 18 1 0 2.474915 -0.962082 1.694097 19 8 0 1.252702 1.020187 0.487713 20 8 0 1.015186 1.883625 -0.449338 21 8 0 -1.548165 0.458679 0.907268 22 8 0 -1.847597 1.505261 -0.007512 23 1 0 -0.999684 1.967897 -0.068561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8701543 1.0290985 0.8494406 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.2088785880 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 620.1924672966 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.63D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p001.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 = 0.7548 S= 0.5024 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) = -537.187834802 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.12760007D+03 **** Warning!!: The largest beta MO coefficient is 0.13064665D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 7.65D+01 1.22D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.20D+01 4.32D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 4.51D-01 9.81D-02. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 8.28D-03 1.40D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.13D-04 1.01D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.22D-06 7.80D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.44D-08 9.97D-06. 49 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.55D-10 8.30D-07. 4 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.59D-12 7.40D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 1.75D-14 8.32D-09. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.01D-15 1.81D-09. 2 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 9.53D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 544 with 72 vectors. Isotropic polarizability for W= 0.000000 93.55 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.38055 -19.32807 -19.30799 -19.29871 -10.37332 Alpha occ. eigenvalues -- -10.34841 -10.29962 -10.29530 -10.29397 -10.27764 Alpha occ. eigenvalues -- -1.31661 -1.23014 -1.01884 -0.99815 -0.90323 Alpha occ. eigenvalues -- -0.86153 -0.81469 -0.80268 -0.70847 -0.68267 Alpha occ. eigenvalues -- -0.62822 -0.61659 -0.59918 -0.58626 -0.58058 Alpha occ. eigenvalues -- -0.55854 -0.54450 -0.51188 -0.50385 -0.49241 Alpha occ. eigenvalues -- -0.48982 -0.48497 -0.47566 -0.46999 -0.45543 Alpha occ. eigenvalues -- -0.43449 -0.42212 -0.38427 -0.37444 -0.37201 Alpha occ. eigenvalues -- -0.34650 Alpha virt. eigenvalues -- 0.02454 0.03364 0.03416 0.04292 0.05076 Alpha virt. eigenvalues -- 0.05251 0.05751 0.05912 0.06460 0.07537 Alpha virt. eigenvalues -- 0.07565 0.07917 0.09321 0.10151 0.10361 Alpha virt. eigenvalues -- 0.10710 0.11011 0.11106 0.11656 0.12241 Alpha virt. eigenvalues -- 0.12698 0.12920 0.13575 0.13817 0.14155 Alpha virt. eigenvalues -- 0.14512 0.15069 0.15301 0.15413 0.15786 Alpha virt. eigenvalues -- 0.16568 0.17142 0.17559 0.17855 0.18461 Alpha virt. eigenvalues -- 0.19126 0.19605 0.19850 0.20721 0.20813 Alpha virt. eigenvalues -- 0.21448 0.21750 0.22399 0.22638 0.23121 Alpha virt. eigenvalues -- 0.24038 0.24112 0.24557 0.24703 0.24930 Alpha virt. eigenvalues -- 0.25964 0.26469 0.26890 0.27451 0.28021 Alpha virt. eigenvalues -- 0.28089 0.28394 0.29018 0.29333 0.29985 Alpha virt. eigenvalues -- 0.30153 0.30244 0.30830 0.31631 0.32001 Alpha virt. eigenvalues -- 0.32511 0.32964 0.33664 0.34030 0.34281 Alpha virt. eigenvalues -- 0.34496 0.35123 0.35481 0.36184 0.36241 Alpha virt. eigenvalues -- 0.37142 0.37395 0.37700 0.37889 0.38213 Alpha virt. eigenvalues -- 0.39345 0.39385 0.39630 0.40102 0.40564 Alpha virt. eigenvalues -- 0.41075 0.41441 0.41996 0.42629 0.43212 Alpha virt. eigenvalues -- 0.43574 0.44168 0.44475 0.44740 0.44956 Alpha virt. eigenvalues -- 0.45327 0.46313 0.46391 0.46932 0.47275 Alpha virt. eigenvalues -- 0.47615 0.47883 0.48339 0.49235 0.49366 Alpha virt. eigenvalues -- 0.49719 0.50115 0.51056 0.51185 0.51779 Alpha virt. eigenvalues -- 0.52167 0.52458 0.52942 0.53026 0.53454 Alpha virt. eigenvalues -- 0.53940 0.54984 0.55455 0.55854 0.56273 Alpha virt. eigenvalues -- 0.57172 0.57417 0.57696 0.58685 0.59433 Alpha virt. eigenvalues -- 0.59586 0.59625 0.60122 0.60988 0.61722 Alpha virt. eigenvalues -- 0.62137 0.62954 0.63317 0.64057 0.64291 Alpha virt. eigenvalues -- 0.64942 0.66203 0.66275 0.66784 0.67632 Alpha virt. eigenvalues -- 0.68555 0.69208 0.69975 0.70643 0.71123 Alpha virt. eigenvalues -- 0.72064 0.72414 0.73624 0.73883 0.74631 Alpha virt. eigenvalues -- 0.75161 0.76076 0.76460 0.77147 0.77771 Alpha virt. eigenvalues -- 0.77967 0.79413 0.79682 0.79900 0.80409 Alpha virt. eigenvalues -- 0.81291 0.81840 0.81992 0.82335 0.83222 Alpha virt. eigenvalues -- 0.84127 0.84435 0.85334 0.85831 0.86539 Alpha virt. eigenvalues -- 0.86898 0.87719 0.88400 0.88897 0.89379 Alpha virt. eigenvalues -- 0.89682 0.90345 0.90863 0.91446 0.91904 Alpha virt. eigenvalues -- 0.92325 0.92681 0.93360 0.93814 0.94053 Alpha virt. eigenvalues -- 0.95029 0.96245 0.96320 0.96876 0.97157 Alpha virt. eigenvalues -- 0.97764 0.98294 0.98898 0.99278 0.99585 Alpha virt. eigenvalues -- 1.00014 1.00573 1.01294 1.02280 1.02975 Alpha virt. eigenvalues -- 1.04221 1.04338 1.05086 1.05594 1.05961 Alpha virt. eigenvalues -- 1.06860 1.07567 1.08159 1.09027 1.09398 Alpha virt. eigenvalues -- 1.09860 1.10651 1.11098 1.11975 1.12061 Alpha virt. eigenvalues -- 1.13111 1.13612 1.13986 1.15044 1.15271 Alpha virt. eigenvalues -- 1.15519 1.16155 1.16277 1.16904 1.17463 Alpha virt. eigenvalues -- 1.17893 1.18929 1.20348 1.21209 1.21407 Alpha virt. eigenvalues -- 1.22334 1.22862 1.23584 1.23956 1.24962 Alpha virt. eigenvalues -- 1.25225 1.26857 1.26970 1.27487 1.27939 Alpha virt. eigenvalues -- 1.28861 1.29930 1.30761 1.30888 1.31157 Alpha virt. eigenvalues -- 1.32100 1.33517 1.34393 1.35055 1.35921 Alpha virt. eigenvalues -- 1.36260 1.36611 1.37336 1.37995 1.38454 Alpha virt. eigenvalues -- 1.39628 1.40322 1.41155 1.41890 1.42587 Alpha virt. eigenvalues -- 1.43810 1.44305 1.44797 1.44986 1.45790 Alpha virt. eigenvalues -- 1.46243 1.46871 1.48124 1.48929 1.50648 Alpha virt. eigenvalues -- 1.50987 1.51485 1.52800 1.53018 1.53473 Alpha virt. eigenvalues -- 1.54410 1.54897 1.55681 1.56701 1.57074 Alpha virt. eigenvalues -- 1.57877 1.58425 1.58779 1.58936 1.59400 Alpha virt. eigenvalues -- 1.59833 1.60933 1.61599 1.62136 1.62600 Alpha virt. eigenvalues -- 1.63111 1.64018 1.64236 1.65071 1.65702 Alpha virt. eigenvalues -- 1.65887 1.66706 1.67332 1.68224 1.69100 Alpha virt. eigenvalues -- 1.69793 1.70756 1.70864 1.71855 1.72958 Alpha virt. eigenvalues -- 1.73285 1.74138 1.74544 1.74766 1.75154 Alpha virt. eigenvalues -- 1.76519 1.77330 1.78403 1.78911 1.79719 Alpha virt. eigenvalues -- 1.80134 1.81007 1.81821 1.81968 1.82867 Alpha virt. eigenvalues -- 1.83757 1.84756 1.86139 1.86588 1.87323 Alpha virt. eigenvalues -- 1.87830 1.88872 1.89432 1.89847 1.90237 Alpha virt. eigenvalues -- 1.92247 1.92592 1.93766 1.94365 1.95408 Alpha virt. eigenvalues -- 1.95994 1.97073 1.97966 1.98824 1.99380 Alpha virt. eigenvalues -- 2.00041 2.00478 2.01168 2.02773 2.03496 Alpha virt. eigenvalues -- 2.04207 2.05399 2.06623 2.07133 2.07669 Alpha virt. eigenvalues -- 2.08514 2.09488 2.10855 2.11398 2.12710 Alpha virt. eigenvalues -- 2.13423 2.14179 2.15163 2.16047 2.16674 Alpha virt. eigenvalues -- 2.17857 2.18303 2.19048 2.19511 2.21153 Alpha virt. eigenvalues -- 2.21305 2.22235 2.23649 2.24405 2.24679 Alpha virt. eigenvalues -- 2.25864 2.27104 2.28175 2.28714 2.29134 Alpha virt. eigenvalues -- 2.30370 2.32100 2.33087 2.33352 2.35314 Alpha virt. eigenvalues -- 2.35833 2.37432 2.38627 2.39640 2.40168 Alpha virt. eigenvalues -- 2.41011 2.42229 2.43468 2.44694 2.45472 Alpha virt. eigenvalues -- 2.47369 2.48862 2.50226 2.51985 2.52837 Alpha virt. eigenvalues -- 2.53457 2.56409 2.57407 2.59265 2.59813 Alpha virt. eigenvalues -- 2.60513 2.63010 2.64167 2.65680 2.66205 Alpha virt. eigenvalues -- 2.67712 2.68516 2.70433 2.71720 2.72910 Alpha virt. eigenvalues -- 2.74806 2.75321 2.76331 2.78156 2.81045 Alpha virt. eigenvalues -- 2.82703 2.86758 2.89593 2.90549 2.90738 Alpha virt. eigenvalues -- 2.94040 2.94161 2.94821 2.97432 2.99129 Alpha virt. eigenvalues -- 3.01751 3.02612 3.03336 3.05662 3.06149 Alpha virt. eigenvalues -- 3.07225 3.08876 3.13957 3.15527 3.19004 Alpha virt. eigenvalues -- 3.19402 3.20793 3.22139 3.22229 3.24747 Alpha virt. eigenvalues -- 3.25019 3.26659 3.28908 3.30205 3.32002 Alpha virt. eigenvalues -- 3.32393 3.34500 3.36347 3.37762 3.38847 Alpha virt. eigenvalues -- 3.39802 3.41157 3.41951 3.44721 3.44993 Alpha virt. eigenvalues -- 3.46404 3.46872 3.48242 3.49276 3.50581 Alpha virt. eigenvalues -- 3.51217 3.52006 3.53702 3.53921 3.55176 Alpha virt. eigenvalues -- 3.55938 3.56405 3.57905 3.58688 3.60636 Alpha virt. eigenvalues -- 3.61359 3.62376 3.62767 3.64934 3.65488 Alpha virt. eigenvalues -- 3.65579 3.67943 3.68056 3.69159 3.70352 Alpha virt. eigenvalues -- 3.71425 3.72407 3.73757 3.75209 3.76314 Alpha virt. eigenvalues -- 3.76894 3.77658 3.78249 3.78583 3.80419 Alpha virt. eigenvalues -- 3.82245 3.84889 3.85148 3.86223 3.86643 Alpha virt. eigenvalues -- 3.87259 3.88447 3.90173 3.91123 3.91807 Alpha virt. eigenvalues -- 3.92449 3.95258 3.95444 3.96316 3.97208 Alpha virt. eigenvalues -- 3.97974 3.99196 4.00242 4.01010 4.02528 Alpha virt. eigenvalues -- 4.03792 4.04683 4.05709 4.07590 4.08486 Alpha virt. eigenvalues -- 4.09194 4.09614 4.10846 4.11768 4.12320 Alpha virt. eigenvalues -- 4.13134 4.13598 4.15579 4.17403 4.18788 Alpha virt. eigenvalues -- 4.19844 4.21586 4.22817 4.22873 4.25472 Alpha virt. eigenvalues -- 4.26268 4.28331 4.31239 4.31571 4.33921 Alpha virt. eigenvalues -- 4.35450 4.37049 4.38010 4.39846 4.41464 Alpha virt. eigenvalues -- 4.43002 4.43370 4.44576 4.46053 4.46992 Alpha virt. eigenvalues -- 4.47699 4.49306 4.50251 4.51010 4.53111 Alpha virt. eigenvalues -- 4.53971 4.54669 4.55611 4.58327 4.59248 Alpha virt. eigenvalues -- 4.60377 4.61597 4.61990 4.63383 4.65417 Alpha virt. eigenvalues -- 4.65783 4.67767 4.69227 4.70592 4.71683 Alpha virt. eigenvalues -- 4.72654 4.74895 4.76543 4.77876 4.78251 Alpha virt. eigenvalues -- 4.79174 4.81527 4.82938 4.83650 4.85390 Alpha virt. eigenvalues -- 4.86751 4.87749 4.88509 4.89052 4.90248 Alpha virt. eigenvalues -- 4.91380 4.93183 4.96529 4.97393 5.00235 Alpha virt. eigenvalues -- 5.01425 5.02518 5.04389 5.05209 5.07858 Alpha virt. eigenvalues -- 5.09297 5.10422 5.10837 5.13101 5.14466 Alpha virt. eigenvalues -- 5.15442 5.16488 5.17210 5.18604 5.19793 Alpha virt. eigenvalues -- 5.21826 5.22291 5.23081 5.24172 5.25283 Alpha virt. eigenvalues -- 5.26524 5.26950 5.28050 5.29423 5.33510 Alpha virt. eigenvalues -- 5.34034 5.34438 5.37710 5.39126 5.40417 Alpha virt. eigenvalues -- 5.42339 5.43601 5.45118 5.46159 5.47099 Alpha virt. eigenvalues -- 5.50292 5.51552 5.55924 5.57995 5.59765 Alpha virt. eigenvalues -- 5.60775 5.62612 5.65256 5.66147 5.67397 Alpha virt. eigenvalues -- 5.69293 5.71622 5.79632 5.81991 5.84478 Alpha virt. eigenvalues -- 5.87397 5.89250 5.89907 5.91278 5.92164 Alpha virt. eigenvalues -- 5.93799 5.97194 5.97760 6.00290 6.02932 Alpha virt. eigenvalues -- 6.04174 6.06346 6.08173 6.12923 6.14213 Alpha virt. eigenvalues -- 6.14482 6.22697 6.25452 6.28383 6.32842 Alpha virt. eigenvalues -- 6.36855 6.39495 6.40346 6.44749 6.48670 Alpha virt. eigenvalues -- 6.53428 6.55088 6.56204 6.57195 6.58798 Alpha virt. eigenvalues -- 6.60914 6.64151 6.64621 6.66214 6.67783 Alpha virt. eigenvalues -- 6.68742 6.71579 6.73254 6.76529 6.78764 Alpha virt. eigenvalues -- 6.81138 6.83232 6.84434 6.87603 6.90685 Alpha virt. eigenvalues -- 6.96304 6.97250 7.00642 7.04101 7.05311 Alpha virt. eigenvalues -- 7.06723 7.07096 7.08552 7.15314 7.17083 Alpha virt. eigenvalues -- 7.21516 7.25468 7.26105 7.28336 7.32375 Alpha virt. eigenvalues -- 7.37634 7.43043 7.45606 7.51660 7.54042 Alpha virt. eigenvalues -- 7.67655 7.77499 7.83336 7.86241 8.03763 Alpha virt. eigenvalues -- 8.26961 8.40937 8.45828 14.06316 15.56465 Alpha virt. eigenvalues -- 15.63689 16.13697 17.50991 17.84967 17.98883 Alpha virt. eigenvalues -- 18.21585 18.73603 19.89124 Beta occ. eigenvalues -- -19.37061 -19.31245 -19.30778 -19.29838 -10.37368 Beta occ. eigenvalues -- -10.34842 -10.29943 -10.29531 -10.29372 -10.27762 Beta occ. eigenvalues -- -1.28789 -1.22943 -1.01556 -0.97959 -0.88903 Beta occ. eigenvalues -- -0.85518 -0.81360 -0.80185 -0.70684 -0.67364 Beta occ. eigenvalues -- -0.61533 -0.60571 -0.59068 -0.57750 -0.56603 Beta occ. eigenvalues -- -0.55376 -0.51794 -0.50911 -0.50030 -0.49176 Beta occ. eigenvalues -- -0.48405 -0.48085 -0.46984 -0.46936 -0.45064 Beta occ. eigenvalues -- -0.42896 -0.41867 -0.37630 -0.35676 -0.35218 Beta virt. eigenvalues -- -0.04450 0.02457 0.03370 0.03434 0.04305 Beta virt. eigenvalues -- 0.05084 0.05264 0.05752 0.05934 0.06458 Beta virt. eigenvalues -- 0.07551 0.07568 0.07957 0.09337 0.10193 Beta virt. eigenvalues -- 0.10387 0.10738 0.11023 0.11145 0.11654 Beta virt. eigenvalues -- 0.12361 0.12724 0.12995 0.13604 0.13861 Beta virt. eigenvalues -- 0.14191 0.14572 0.15087 0.15328 0.15459 Beta virt. eigenvalues -- 0.15818 0.16583 0.17183 0.17565 0.18177 Beta virt. eigenvalues -- 0.18665 0.19182 0.19654 0.19880 0.20762 Beta virt. eigenvalues -- 0.20869 0.21500 0.21947 0.22575 0.22905 Beta virt. eigenvalues -- 0.23284 0.24116 0.24181 0.24587 0.24704 Beta virt. eigenvalues -- 0.24998 0.25986 0.26519 0.27095 0.27519 Beta virt. eigenvalues -- 0.28157 0.28478 0.28597 0.29140 0.29460 Beta virt. eigenvalues -- 0.30021 0.30165 0.30375 0.30892 0.31650 Beta virt. eigenvalues -- 0.32041 0.32577 0.32996 0.33692 0.34055 Beta virt. eigenvalues -- 0.34327 0.34550 0.35226 0.35509 0.36215 Beta virt. eigenvalues -- 0.36322 0.37157 0.37419 0.37760 0.37971 Beta virt. eigenvalues -- 0.38244 0.39364 0.39402 0.39675 0.40117 Beta virt. eigenvalues -- 0.40579 0.41137 0.41458 0.42013 0.42669 Beta virt. eigenvalues -- 0.43240 0.43578 0.44231 0.44490 0.44808 Beta virt. eigenvalues -- 0.45007 0.45382 0.46341 0.46433 0.46994 Beta virt. eigenvalues -- 0.47287 0.47632 0.47913 0.48358 0.49263 Beta virt. eigenvalues -- 0.49396 0.49731 0.50156 0.51073 0.51236 Beta virt. eigenvalues -- 0.51843 0.52173 0.52511 0.52965 0.53045 Beta virt. eigenvalues -- 0.53468 0.53962 0.54998 0.55488 0.55869 Beta virt. eigenvalues -- 0.56289 0.57193 0.57467 0.57719 0.58724 Beta virt. eigenvalues -- 0.59507 0.59627 0.59643 0.60209 0.61029 Beta virt. eigenvalues -- 0.61751 0.62171 0.62975 0.63347 0.64100 Beta virt. eigenvalues -- 0.64329 0.65091 0.66318 0.66356 0.66814 Beta virt. eigenvalues -- 0.67663 0.68599 0.69223 0.69999 0.70693 Beta virt. eigenvalues -- 0.71176 0.72110 0.72469 0.73683 0.73960 Beta virt. eigenvalues -- 0.74668 0.75167 0.76092 0.76521 0.77162 Beta virt. eigenvalues -- 0.77813 0.78021 0.79439 0.79710 0.79986 Beta virt. eigenvalues -- 0.80483 0.81314 0.81878 0.82047 0.82374 Beta virt. eigenvalues -- 0.83287 0.84156 0.84493 0.85391 0.85875 Beta virt. eigenvalues -- 0.86609 0.86976 0.87852 0.88464 0.88925 Beta virt. eigenvalues -- 0.89419 0.89763 0.90396 0.90911 0.91489 Beta virt. eigenvalues -- 0.91940 0.92429 0.92745 0.93472 0.93866 Beta virt. eigenvalues -- 0.94146 0.95138 0.96319 0.96411 0.97005 Beta virt. eigenvalues -- 0.97240 0.97885 0.98355 0.98994 0.99348 Beta virt. eigenvalues -- 0.99693 1.00082 1.00641 1.01476 1.02326 Beta virt. eigenvalues -- 1.03049 1.04244 1.04371 1.05115 1.05643 Beta virt. eigenvalues -- 1.06102 1.07042 1.07626 1.08234 1.09054 Beta virt. eigenvalues -- 1.09433 1.09952 1.10710 1.11210 1.12046 Beta virt. eigenvalues -- 1.12115 1.13172 1.13647 1.14026 1.15155 Beta virt. eigenvalues -- 1.15290 1.15633 1.16193 1.16326 1.16964 Beta virt. eigenvalues -- 1.17537 1.17944 1.18983 1.20421 1.21243 Beta virt. eigenvalues -- 1.21456 1.22369 1.22876 1.23617 1.23986 Beta virt. eigenvalues -- 1.25004 1.25288 1.26881 1.27029 1.27529 Beta virt. eigenvalues -- 1.28082 1.28912 1.29976 1.30822 1.30911 Beta virt. eigenvalues -- 1.31245 1.32153 1.33581 1.34506 1.35122 Beta virt. eigenvalues -- 1.36001 1.36345 1.36717 1.37369 1.38057 Beta virt. eigenvalues -- 1.38486 1.39703 1.40422 1.41193 1.41931 Beta virt. eigenvalues -- 1.42639 1.43843 1.44353 1.44840 1.45266 Beta virt. eigenvalues -- 1.45833 1.46382 1.46930 1.48232 1.48954 Beta virt. eigenvalues -- 1.50737 1.51146 1.51661 1.52864 1.53120 Beta virt. eigenvalues -- 1.53622 1.54479 1.54979 1.55882 1.56745 Beta virt. eigenvalues -- 1.57123 1.57942 1.58452 1.58822 1.59021 Beta virt. eigenvalues -- 1.59431 1.59886 1.60978 1.61678 1.62160 Beta virt. eigenvalues -- 1.62625 1.63135 1.64057 1.64298 1.65087 Beta virt. eigenvalues -- 1.65726 1.65916 1.66754 1.67416 1.68251 Beta virt. eigenvalues -- 1.69176 1.69839 1.70810 1.70907 1.71896 Beta virt. eigenvalues -- 1.73036 1.73393 1.74196 1.74584 1.74847 Beta virt. eigenvalues -- 1.75197 1.76611 1.77377 1.78531 1.79014 Beta virt. eigenvalues -- 1.79777 1.80149 1.81109 1.81942 1.82047 Beta virt. eigenvalues -- 1.82917 1.83812 1.84851 1.86357 1.86658 Beta virt. eigenvalues -- 1.87398 1.87900 1.88910 1.89481 1.89959 Beta virt. eigenvalues -- 1.90355 1.92296 1.92730 1.93908 1.94490 Beta virt. eigenvalues -- 1.95509 1.96089 1.97265 1.98148 1.98907 Beta virt. eigenvalues -- 1.99531 2.00120 2.00625 2.01284 2.02824 Beta virt. eigenvalues -- 2.03642 2.04311 2.05543 2.06745 2.07383 Beta virt. eigenvalues -- 2.07752 2.08618 2.09570 2.10945 2.11660 Beta virt. eigenvalues -- 2.12811 2.13515 2.14306 2.15245 2.16361 Beta virt. eigenvalues -- 2.16961 2.18083 2.18517 2.19324 2.19568 Beta virt. eigenvalues -- 2.21259 2.21457 2.22547 2.23834 2.24711 Beta virt. eigenvalues -- 2.25001 2.26098 2.27312 2.28602 2.28988 Beta virt. eigenvalues -- 2.29291 2.30635 2.32412 2.33260 2.33741 Beta virt. eigenvalues -- 2.35432 2.36172 2.37566 2.38890 2.40140 Beta virt. eigenvalues -- 2.40403 2.41248 2.42538 2.43643 2.44947 Beta virt. eigenvalues -- 2.45619 2.47634 2.49125 2.50485 2.52206 Beta virt. eigenvalues -- 2.53036 2.53910 2.56661 2.57691 2.59444 Beta virt. eigenvalues -- 2.59963 2.60772 2.63279 2.64344 2.66026 Beta virt. eigenvalues -- 2.66652 2.68163 2.68828 2.70869 2.72032 Beta virt. eigenvalues -- 2.73213 2.75091 2.75438 2.76776 2.78325 Beta virt. eigenvalues -- 2.81347 2.82990 2.87011 2.90031 2.90837 Beta virt. eigenvalues -- 2.90970 2.94265 2.94381 2.95182 2.97630 Beta virt. eigenvalues -- 2.99346 3.01836 3.03004 3.03553 3.05852 Beta virt. eigenvalues -- 3.06565 3.07382 3.09095 3.14177 3.15705 Beta virt. eigenvalues -- 3.19255 3.19465 3.20945 3.22200 3.22385 Beta virt. eigenvalues -- 3.24832 3.25174 3.26896 3.29410 3.30352 Beta virt. eigenvalues -- 3.32151 3.32495 3.34580 3.36623 3.37904 Beta virt. eigenvalues -- 3.38957 3.40284 3.41424 3.42257 3.44782 Beta virt. eigenvalues -- 3.45031 3.46481 3.47037 3.48323 3.49353 Beta virt. eigenvalues -- 3.50727 3.51329 3.52150 3.53744 3.53970 Beta virt. eigenvalues -- 3.55265 3.55996 3.56451 3.58009 3.58763 Beta virt. eigenvalues -- 3.60675 3.61431 3.62419 3.62822 3.64976 Beta virt. eigenvalues -- 3.65573 3.65714 3.68006 3.68142 3.69211 Beta virt. eigenvalues -- 3.70423 3.71474 3.72490 3.73828 3.75290 Beta virt. eigenvalues -- 3.76409 3.76964 3.77676 3.78317 3.78672 Beta virt. eigenvalues -- 3.80477 3.82362 3.84974 3.85210 3.86251 Beta virt. eigenvalues -- 3.86716 3.87280 3.88500 3.90231 3.91168 Beta virt. eigenvalues -- 3.91884 3.92521 3.95322 3.95527 3.96366 Beta virt. eigenvalues -- 3.97270 3.98035 3.99275 4.00336 4.01087 Beta virt. eigenvalues -- 4.02606 4.03820 4.04704 4.05752 4.07638 Beta virt. eigenvalues -- 4.08527 4.09243 4.09648 4.10872 4.11796 Beta virt. eigenvalues -- 4.12397 4.13223 4.13656 4.15687 4.17451 Beta virt. eigenvalues -- 4.18839 4.19904 4.21622 4.22870 4.22950 Beta virt. eigenvalues -- 4.25565 4.26336 4.28389 4.31252 4.31623 Beta virt. eigenvalues -- 4.33987 4.35528 4.37235 4.38125 4.39933 Beta virt. eigenvalues -- 4.41530 4.43207 4.43781 4.44623 4.46125 Beta virt. eigenvalues -- 4.47149 4.47876 4.49482 4.50315 4.51153 Beta virt. eigenvalues -- 4.53288 4.54055 4.54759 4.55654 4.58489 Beta virt. eigenvalues -- 4.59311 4.60429 4.61759 4.62184 4.63464 Beta virt. eigenvalues -- 4.65534 4.65958 4.67981 4.69596 4.70838 Beta virt. eigenvalues -- 4.71807 4.72836 4.75012 4.76642 4.77912 Beta virt. eigenvalues -- 4.78350 4.79331 4.81650 4.83010 4.84503 Beta virt. eigenvalues -- 4.85653 4.87094 4.87942 4.88667 4.90297 Beta virt. eigenvalues -- 4.90423 4.91588 4.93431 4.96676 4.97612 Beta virt. eigenvalues -- 5.00461 5.01540 5.02679 5.04511 5.05265 Beta virt. eigenvalues -- 5.07969 5.09341 5.10452 5.10885 5.13243 Beta virt. eigenvalues -- 5.14500 5.15587 5.16657 5.17417 5.18680 Beta virt. eigenvalues -- 5.19911 5.21878 5.22492 5.23199 5.24373 Beta virt. eigenvalues -- 5.25317 5.26555 5.27046 5.28119 5.29516 Beta virt. eigenvalues -- 5.33613 5.34098 5.34544 5.37743 5.39209 Beta virt. eigenvalues -- 5.40456 5.42451 5.43689 5.45182 5.46225 Beta virt. eigenvalues -- 5.47159 5.50352 5.51596 5.55964 5.58141 Beta virt. eigenvalues -- 5.59885 5.60811 5.62664 5.65353 5.66245 Beta virt. eigenvalues -- 5.67450 5.69319 5.71648 5.79751 5.82720 Beta virt. eigenvalues -- 5.84757 5.87437 5.89293 5.89973 5.91382 Beta virt. eigenvalues -- 5.92222 5.93831 5.97400 5.97879 6.00627 Beta virt. eigenvalues -- 6.03132 6.04338 6.06490 6.09961 6.13437 Beta virt. eigenvalues -- 6.14319 6.15421 6.22988 6.26638 6.28779 Beta virt. eigenvalues -- 6.34474 6.38165 6.40296 6.42293 6.45654 Beta virt. eigenvalues -- 6.49588 6.53630 6.56088 6.56342 6.57660 Beta virt. eigenvalues -- 6.59359 6.61677 6.65038 6.65190 6.67371 Beta virt. eigenvalues -- 6.68383 6.70844 6.72133 6.75136 6.77332 Beta virt. eigenvalues -- 6.79567 6.81961 6.83939 6.84969 6.91811 Beta virt. eigenvalues -- 6.93799 6.97514 6.99040 7.01211 7.04540 Beta virt. eigenvalues -- 7.05901 7.06956 7.08900 7.11915 7.15616 Beta virt. eigenvalues -- 7.18120 7.23092 7.26191 7.28769 7.29988 Beta virt. eigenvalues -- 7.32907 7.40321 7.43660 7.46933 7.52517 Beta virt. eigenvalues -- 7.56231 7.67790 7.77655 7.83764 7.87085 Beta virt. eigenvalues -- 8.05160 8.27078 8.41017 8.46821 14.08755 Beta virt. eigenvalues -- 15.56522 15.63721 16.15129 17.50987 17.85001 Beta virt. eigenvalues -- 17.98886 18.21622 18.73613 19.89160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.406271 0.489048 0.001454 -0.015537 -0.120020 -0.031241 2 C 0.489048 7.041506 0.438551 0.444466 -0.557135 0.041173 3 H 0.001454 0.438551 0.376713 -0.003931 0.023325 -0.030738 4 H -0.015537 0.444466 -0.003931 0.432446 -0.056264 0.004496 5 C -0.120020 -0.557135 0.023325 -0.056264 7.053145 -0.578212 6 C -0.031241 0.041173 -0.030738 0.004496 -0.578212 6.739417 7 H 0.001924 -0.037816 -0.005863 -0.006581 -0.185911 0.131897 8 H -0.046931 -0.162567 -0.011502 -0.005671 -0.153483 0.460712 9 C 0.005843 -0.028729 0.005344 -0.005548 0.152377 -0.196741 10 H 0.001868 -0.001542 -0.000640 -0.001421 -0.014146 -0.098590 11 C -0.000322 -0.005916 -0.000337 0.001615 -0.003093 0.137454 12 H 0.000042 0.001440 0.000472 0.000156 -0.001084 -0.013367 13 H 0.000113 -0.000988 -0.000069 0.000063 0.010041 -0.016821 14 H -0.000051 0.000600 0.000069 0.000049 0.000151 0.004386 15 C 0.010893 -0.147518 -0.018481 -0.025666 -0.840974 -0.082764 16 H -0.005186 -0.029386 -0.008606 0.005686 -0.050245 0.026927 17 H 0.000909 0.015711 0.004188 -0.003917 -0.000602 -0.064264 18 H 0.003264 -0.049525 -0.005244 -0.023808 -0.165231 0.015082 19 O 0.015387 0.029942 -0.012004 -0.012113 -0.341490 0.069128 20 O 0.028252 0.013118 -0.003471 0.006847 -0.051551 -0.077771 21 O 0.000634 0.011232 0.000592 0.001129 -0.021142 0.020940 22 O 0.001603 -0.001280 0.000048 -0.000481 0.015551 -0.041468 23 H 0.001202 0.001092 -0.000204 -0.000047 -0.005419 -0.009207 7 8 9 10 11 12 1 H 0.001924 -0.046931 0.005843 0.001868 -0.000322 0.000042 2 C -0.037816 -0.162567 -0.028729 -0.001542 -0.005916 0.001440 3 H -0.005863 -0.011502 0.005344 -0.000640 -0.000337 0.000472 4 H -0.006581 -0.005671 -0.005548 -0.001421 0.001615 0.000156 5 C -0.185911 -0.153483 0.152377 -0.014146 -0.003093 -0.001084 6 C 0.131897 0.460712 -0.196741 -0.098590 0.137454 -0.013367 7 H 0.827953 -0.093531 -0.070708 0.016391 -0.069349 -0.022781 8 H -0.093531 0.850102 -0.059428 0.012160 -0.050272 -0.006496 9 C -0.070708 -0.059428 6.164286 0.268045 -0.467453 -0.005536 10 H 0.016391 0.012160 0.268045 0.696195 -0.166589 -0.008394 11 C -0.069349 -0.050272 -0.467453 -0.166589 6.625219 0.418454 12 H -0.022781 -0.006496 -0.005536 -0.008394 0.418454 0.388134 13 H 0.000597 -0.027202 -0.045436 0.003921 0.422047 -0.003562 14 H -0.001804 -0.000683 0.003470 -0.027603 0.422680 -0.004938 15 C 0.041752 0.044695 -0.067821 0.020640 -0.018190 0.002213 16 H -0.008660 0.015388 -0.022444 0.003103 0.003755 -0.000130 17 H 0.003797 -0.002494 0.016603 -0.077168 0.000256 0.001239 18 H 0.006258 0.003241 0.010110 0.015125 -0.003321 -0.000338 19 O 0.000936 0.010758 0.040209 -0.003299 0.003422 0.000077 20 O 0.012963 -0.063424 0.015264 0.002052 -0.002056 0.000673 21 O -0.007720 0.000375 -0.301843 0.062860 0.017265 -0.006604 22 O 0.004923 -0.030199 -0.059831 0.001705 0.004253 0.006013 23 H 0.006483 0.003554 0.018146 -0.001118 -0.001950 -0.001109 13 14 15 16 17 18 1 H 0.000113 -0.000051 0.010893 -0.005186 0.000909 0.003264 2 C -0.000988 0.000600 -0.147518 -0.029386 0.015711 -0.049525 3 H -0.000069 0.000069 -0.018481 -0.008606 0.004188 -0.005244 4 H 0.000063 0.000049 -0.025666 0.005686 -0.003917 -0.023808 5 C 0.010041 0.000151 -0.840974 -0.050245 -0.000602 -0.165231 6 C -0.016821 0.004386 -0.082764 0.026927 -0.064264 0.015082 7 H 0.000597 -0.001804 0.041752 -0.008660 0.003797 0.006258 8 H -0.027202 -0.000683 0.044695 0.015388 -0.002494 0.003241 9 C -0.045436 0.003470 -0.067821 -0.022444 0.016603 0.010110 10 H 0.003921 -0.027603 0.020640 0.003103 -0.077168 0.015125 11 C 0.422047 0.422680 -0.018190 0.003755 0.000256 -0.003321 12 H -0.003562 -0.004938 0.002213 -0.000130 0.001239 -0.000338 13 H 0.378795 -0.008380 -0.004286 -0.000176 -0.001070 -0.000174 14 H -0.008380 0.379801 -0.000365 0.000083 0.000439 -0.000118 15 C -0.004286 -0.000365 6.997640 0.385143 0.337001 0.563246 16 H -0.000176 0.000083 0.385143 0.397377 -0.030319 -0.003077 17 H -0.001070 0.000439 0.337001 -0.030319 0.490879 -0.043602 18 H -0.000174 -0.000118 0.563246 -0.003077 -0.043602 0.501731 19 O 0.000532 0.000482 0.065182 -0.003574 0.034867 0.023356 20 O 0.000346 -0.000605 0.025360 0.000130 -0.006447 -0.002733 21 O 0.011025 -0.022140 0.021454 0.001433 0.007257 -0.001825 22 O 0.017167 -0.001536 0.000529 -0.000687 -0.000182 0.000477 23 H -0.002408 0.000257 0.000932 -0.000388 -0.000003 0.000059 19 20 21 22 23 1 H 0.015387 0.028252 0.000634 0.001603 0.001202 2 C 0.029942 0.013118 0.011232 -0.001280 0.001092 3 H -0.012004 -0.003471 0.000592 0.000048 -0.000204 4 H -0.012113 0.006847 0.001129 -0.000481 -0.000047 5 C -0.341490 -0.051551 -0.021142 0.015551 -0.005419 6 C 0.069128 -0.077771 0.020940 -0.041468 -0.009207 7 H 0.000936 0.012963 -0.007720 0.004923 0.006483 8 H 0.010758 -0.063424 0.000375 -0.030199 0.003554 9 C 0.040209 0.015264 -0.301843 -0.059831 0.018146 10 H -0.003299 0.002052 0.062860 0.001705 -0.001118 11 C 0.003422 -0.002056 0.017265 0.004253 -0.001950 12 H 0.000077 0.000673 -0.006604 0.006013 -0.001109 13 H 0.000532 0.000346 0.011025 0.017167 -0.002408 14 H 0.000482 -0.000605 -0.022140 -0.001536 0.000257 15 C 0.065182 0.025360 0.021454 0.000529 0.000932 16 H -0.003574 0.000130 0.001433 -0.000687 -0.000388 17 H 0.034867 -0.006447 0.007257 -0.000182 -0.000003 18 H 0.023356 -0.002733 -0.001825 0.000477 0.000059 19 O 8.719105 -0.342519 -0.026825 0.007002 -0.004716 20 O -0.342519 8.912763 0.011770 -0.017535 0.004578 21 O -0.026825 0.011770 8.915717 -0.208806 0.030265 22 O 0.007002 -0.017535 -0.208806 8.563956 0.163806 23 H -0.004716 0.004578 0.030265 0.163806 0.547491 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000648 -0.000914 -0.000561 0.002136 -0.011283 0.004611 2 C -0.000914 0.004075 0.003171 0.003874 -0.010601 0.011195 3 H -0.000561 0.003171 0.000694 -0.004087 0.011091 -0.003111 4 H 0.002136 0.003874 -0.004087 0.005954 -0.015321 0.001219 5 C -0.011283 -0.010601 0.011091 -0.015321 -0.011274 0.026281 6 C 0.004611 0.011195 -0.003111 0.001219 0.026281 0.008933 7 H 0.005542 0.011739 -0.006034 0.001961 -0.029685 -0.015008 8 H -0.003117 -0.004175 0.002246 -0.001089 0.017957 -0.000797 9 C -0.000173 0.001275 0.000249 -0.000201 0.007093 -0.002318 10 H 0.000097 0.000214 -0.000201 0.000071 -0.004314 0.003809 11 C -0.000342 -0.000873 0.000218 -0.000090 0.011408 -0.007136 12 H -0.000064 -0.000167 0.000043 -0.000019 -0.000367 0.001630 13 H 0.000067 0.000126 -0.000055 0.000015 0.000180 -0.000375 14 H -0.000037 -0.000085 0.000015 -0.000002 0.001928 -0.002532 15 C 0.002252 0.004981 -0.003238 0.003144 -0.018789 -0.007446 16 H -0.000015 -0.001552 0.000477 -0.000320 0.004222 -0.002721 17 H 0.000102 0.001306 -0.000098 0.000052 -0.000574 0.000870 18 H 0.000062 0.000924 -0.000074 -0.000070 0.001315 0.000040 19 O 0.003921 -0.008136 -0.002893 0.007302 -0.026447 0.006307 20 O -0.006710 -0.016125 0.002582 -0.003485 0.053754 -0.021393 21 O 0.000258 0.000810 -0.000153 0.000178 -0.009681 0.000922 22 O -0.000049 -0.000380 0.000025 -0.000051 0.000857 0.000962 23 H -0.000195 -0.000482 0.000053 -0.000028 0.000654 0.001003 7 8 9 10 11 12 1 H 0.005542 -0.003117 -0.000173 0.000097 -0.000342 -0.000064 2 C 0.011739 -0.004175 0.001275 0.000214 -0.000873 -0.000167 3 H -0.006034 0.002246 0.000249 -0.000201 0.000218 0.000043 4 H 0.001961 -0.001089 -0.000201 0.000071 -0.000090 -0.000019 5 C -0.029685 0.017957 0.007093 -0.004314 0.011408 -0.000367 6 C -0.015008 -0.000797 -0.002318 0.003809 -0.007136 0.001630 7 H 0.070818 -0.028221 -0.011643 0.007155 -0.014793 -0.001317 8 H -0.028221 0.012926 0.003140 -0.002487 0.007367 0.000938 9 C -0.011643 0.003140 0.011643 -0.004615 0.001020 -0.000906 10 H 0.007155 -0.002487 -0.004615 0.002058 -0.002537 0.000065 11 C -0.014793 0.007367 0.001020 -0.002537 0.008824 0.000748 12 H -0.001317 0.000938 -0.000906 0.000065 0.000748 -0.000848 13 H -0.000341 0.000563 0.000556 0.000189 -0.000854 0.000163 14 H -0.001690 0.000620 -0.001149 -0.000757 0.003572 0.000162 15 C 0.006466 -0.003510 -0.004645 0.001777 -0.002406 0.000033 16 H -0.000909 -0.000209 0.001571 -0.000642 0.000265 0.000067 17 H -0.001982 0.000705 0.000388 -0.000753 0.000114 0.000036 18 H 0.000481 -0.000084 -0.000415 -0.000037 -0.000018 -0.000021 19 O -0.002817 0.003344 -0.003643 -0.002455 0.001322 0.000001 20 O 0.005055 -0.003078 -0.000035 0.001728 -0.003801 -0.000110 21 O 0.003673 -0.002653 -0.000405 0.000641 -0.000434 0.000005 22 O 0.000230 -0.000208 0.000803 0.000662 -0.001476 -0.000022 23 H -0.001034 0.001223 -0.000206 -0.000636 0.000708 0.000034 13 14 15 16 17 18 1 H 0.000067 -0.000037 0.002252 -0.000015 0.000102 0.000062 2 C 0.000126 -0.000085 0.004981 -0.001552 0.001306 0.000924 3 H -0.000055 0.000015 -0.003238 0.000477 -0.000098 -0.000074 4 H 0.000015 -0.000002 0.003144 -0.000320 0.000052 -0.000070 5 C 0.000180 0.001928 -0.018789 0.004222 -0.000574 0.001315 6 C -0.000375 -0.002532 -0.007446 -0.002721 0.000870 0.000040 7 H -0.000341 -0.001690 0.006466 -0.000909 -0.001982 0.000481 8 H 0.000563 0.000620 -0.003510 -0.000209 0.000705 -0.000084 9 C 0.000556 -0.001149 -0.004645 0.001571 0.000388 -0.000415 10 H 0.000189 -0.000757 0.001777 -0.000642 -0.000753 -0.000037 11 C -0.000854 0.003572 -0.002406 0.000265 0.000114 -0.000018 12 H 0.000163 0.000162 0.000033 0.000067 0.000036 -0.000021 13 H -0.000104 -0.000110 0.000030 0.000002 -0.000053 0.000009 14 H -0.000110 0.001409 -0.000474 -0.000022 0.000001 0.000008 15 C 0.000030 -0.000474 0.020420 -0.001984 0.000437 -0.001581 16 H 0.000002 -0.000022 -0.001984 -0.001283 0.002397 0.000999 17 H -0.000053 0.000001 0.000437 0.002397 -0.002367 -0.000592 18 H 0.000009 0.000008 -0.001581 0.000999 -0.000592 -0.001691 19 O -0.000062 0.000241 0.004567 0.000013 0.000065 0.001083 20 O -0.000175 -0.000410 0.002044 -0.000033 -0.000431 0.000343 21 O -0.000058 0.000358 0.003434 -0.000324 -0.000038 0.000155 22 O 0.000129 -0.000928 -0.000111 0.000009 -0.000010 -0.000003 23 H -0.000081 0.000173 -0.000495 0.000032 0.000027 -0.000027 19 20 21 22 23 1 H 0.003921 -0.006710 0.000258 -0.000049 -0.000195 2 C -0.008136 -0.016125 0.000810 -0.000380 -0.000482 3 H -0.002893 0.002582 -0.000153 0.000025 0.000053 4 H 0.007302 -0.003485 0.000178 -0.000051 -0.000028 5 C -0.026447 0.053754 -0.009681 0.000857 0.000654 6 C 0.006307 -0.021393 0.000922 0.000962 0.001003 7 H -0.002817 0.005055 0.003673 0.000230 -0.001034 8 H 0.003344 -0.003078 -0.002653 -0.000208 0.001223 9 C -0.003643 -0.000035 -0.000405 0.000803 -0.000206 10 H -0.002455 0.001728 0.000641 0.000662 -0.000636 11 C 0.001322 -0.003801 -0.000434 -0.001476 0.000708 12 H 0.000001 -0.000110 0.000005 -0.000022 0.000034 13 H -0.000062 -0.000175 -0.000058 0.000129 -0.000081 14 H 0.000241 -0.000410 0.000358 -0.000928 0.000173 15 C 0.004567 0.002044 0.003434 -0.000111 -0.000495 16 H 0.000013 -0.000033 -0.000324 0.000009 0.000032 17 H 0.000065 -0.000431 -0.000038 -0.000010 0.000027 18 H 0.001083 0.000343 0.000155 -0.000003 -0.000027 19 O 0.545957 -0.193559 -0.008099 0.001260 0.003737 20 O -0.193559 0.839081 0.009166 -0.003934 -0.006733 21 O -0.008099 0.009166 0.012231 -0.001985 -0.001226 22 O 0.001260 -0.003934 -0.001985 0.012830 0.003565 23 H 0.003737 -0.006733 -0.001226 0.003565 -0.006815 Mulliken charges and spin densities: 1 2 1 H 0.250583 -0.003765 2 C -1.505477 0.000201 3 H 0.250335 0.000358 4 H 0.264031 0.001143 5 C 1.891414 -0.001595 6 C -0.410430 0.004945 7 H 0.454851 -0.002355 8 H 0.312900 0.001400 9 C 0.631822 -0.002616 10 H 0.296443 -0.000967 11 C -1.267573 0.000806 12 H 0.255428 0.000085 13 H 0.265925 -0.000236 14 H 0.255755 0.000294 15 C -1.310615 0.004907 16 H 0.323853 0.000039 17 H 0.316924 -0.000399 18 H 0.157046 0.000807 19 O -0.273847 0.331009 20 O -0.466003 0.653742 21 O -0.517043 0.006773 22 O -0.425029 0.012174 23 H 0.248704 -0.006749 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.740527 -0.002064 5 C 1.891414 -0.001595 6 C 0.357321 0.003990 9 C 0.928265 -0.003584 11 C -0.490464 0.000949 15 C -0.512791 0.005354 19 O -0.273847 0.331009 20 O -0.466003 0.653742 21 O -0.517043 0.006773 22 O -0.176325 0.005425 APT charges: 1 1 H 0.016422 2 C -0.030062 3 H 0.013486 4 H -0.002621 5 C 0.440071 6 C -0.071885 7 H 0.005519 8 H 0.018542 9 C 0.446964 10 H -0.031343 11 C -0.010883 12 H -0.001923 13 H 0.013895 14 H -0.007204 15 C -0.023438 16 H 0.011087 17 H 0.021414 18 H 0.005135 19 O -0.253528 20 O -0.188625 21 O -0.341829 22 O -0.294644 23 H 0.265451 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.002775 5 C 0.440071 6 C -0.047825 9 C 0.415622 11 C -0.006115 15 C 0.014197 19 O -0.253528 20 O -0.188625 21 O -0.341829 22 O -0.029194 Electronic spatial extent (au): = 1535.3490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8946 Y= -3.7843 Z= -0.8954 Tot= 4.3257 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.5641 YY= -61.8718 ZZ= -61.6055 XY= 0.4981 XZ= 1.4966 YZ= -1.1316 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5503 YY= 0.1420 ZZ= 0.4083 XY= 0.4981 XZ= 1.4966 YZ= -1.1316 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.7168 YYY= 10.2258 ZZZ= 2.6110 XYY= -3.2023 XXY= -6.9289 XXZ= -0.6433 XZZ= 1.5072 YZZ= 3.4933 YYZ= 0.4394 XYZ= 2.0216 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1126.1304 YYYY= -514.6258 ZZZZ= -302.6598 XXXY= 19.2613 XXXZ= 0.1955 YYYX= -12.8690 YYYZ= 2.3883 ZZZX= -2.0305 ZZZY= -5.2702 XXYY= -292.4286 XXZZ= -242.1257 YYZZ= -137.1512 XXYZ= -5.1412 YYXZ= -0.9493 ZZXY= -0.3283 N-N= 6.201924672966D+02 E-N=-2.498152617777D+03 KE= 5.340834432093D+02 Exact polarizability: 99.806 -0.928 96.469 1.025 -3.477 84.377 Approx polarizability: 95.535 -1.958 108.188 1.582 -6.895 98.673 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00016 -0.73319 -0.26162 -0.24457 2 C(13) 0.00518 5.82161 2.07730 1.94188 3 H(1) -0.00031 -1.38097 -0.49276 -0.46064 4 H(1) -0.00028 -1.25711 -0.44857 -0.41933 5 C(13) -0.00991 -11.14079 -3.97531 -3.71617 6 C(13) 0.00111 1.25087 0.44634 0.41725 7 H(1) -0.00045 -2.01654 -0.71955 -0.67265 8 H(1) -0.00024 -1.05943 -0.37803 -0.35339 9 C(13) -0.00070 -0.78260 -0.27925 -0.26105 10 H(1) 0.00003 0.14741 0.05260 0.04917 11 C(13) 0.00111 1.25249 0.44692 0.41778 12 H(1) -0.00003 -0.15403 -0.05496 -0.05138 13 H(1) -0.00002 -0.09920 -0.03540 -0.03309 14 H(1) 0.00004 0.19946 0.07117 0.06653 15 C(13) -0.00090 -1.01149 -0.36092 -0.33740 16 H(1) -0.00047 -2.09941 -0.74912 -0.70029 17 H(1) -0.00013 -0.59215 -0.21129 -0.19752 18 H(1) -0.00008 -0.37795 -0.13486 -0.12607 19 O(17) 0.04331 -26.25220 -9.36744 -8.75679 20 O(17) 0.03990 -24.18903 -8.63125 -8.06859 21 O(17) 0.00198 -1.19989 -0.42815 -0.40024 22 O(17) -0.00430 2.60541 0.92968 0.86907 23 H(1) -0.00137 -6.12996 -2.18732 -2.04474 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004330 0.001873 0.002457 2 Atom -0.003558 -0.004562 0.008120 3 Atom -0.002565 0.004565 -0.002000 4 Atom 0.005350 -0.000318 -0.005032 5 Atom -0.006980 0.014200 -0.007221 6 Atom 0.007566 -0.001348 -0.006218 7 Atom -0.002362 0.004670 -0.002309 8 Atom -0.002948 0.003744 -0.000796 9 Atom 0.002251 0.001389 -0.003641 10 Atom 0.000101 0.001928 -0.002030 11 Atom 0.002186 -0.000484 -0.001702 12 Atom 0.000289 0.000665 -0.000954 13 Atom 0.001584 -0.000543 -0.001040 14 Atom 0.001233 -0.000215 -0.001017 15 Atom -0.004037 0.007748 -0.003710 16 Atom -0.002268 0.004329 -0.002061 17 Atom -0.004495 0.003610 0.000885 18 Atom -0.002182 0.003250 -0.001068 19 Atom 1.664562 -0.853109 -0.811453 20 Atom 2.620175 -1.382117 -1.238058 21 Atom 0.039701 -0.016192 -0.023509 22 Atom 0.069964 -0.035379 -0.034585 23 Atom 0.033432 -0.015480 -0.017952 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006328 -0.005350 0.007346 2 Atom -0.008226 -0.017721 0.007493 3 Atom -0.002707 -0.001540 0.002755 4 Atom -0.007178 -0.002643 0.002099 5 Atom 0.000001 -0.000725 0.003404 6 Atom 0.008253 0.014761 0.005953 7 Atom 0.001868 0.001092 0.003193 8 Atom 0.007958 0.006247 0.007396 9 Atom 0.005060 -0.000262 -0.000142 10 Atom 0.003181 -0.001048 -0.001414 11 Atom 0.002468 0.001459 0.000580 12 Atom 0.001542 0.000437 0.000546 13 Atom 0.001771 0.001284 0.000647 14 Atom 0.001404 -0.000056 0.000009 15 Atom -0.001930 0.000687 -0.005377 16 Atom -0.000494 0.000096 -0.001939 17 Atom 0.001336 -0.001108 -0.007212 18 Atom -0.004131 0.002636 -0.005149 19 Atom 0.164518 -0.548254 -0.001151 20 Atom 0.310469 -0.825468 -0.037850 21 Atom 0.024299 -0.010401 -0.002090 22 Atom 0.010205 -0.013318 -0.002292 23 Atom 0.000598 -0.007339 -0.001356 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0084 -4.461 -1.592 -1.488 0.8821 0.4532 0.1286 1 H(1) Bbb -0.0050 -2.670 -0.953 -0.891 0.2074 -0.6187 0.7578 Bcc 0.0134 7.131 2.544 2.379 -0.4229 0.6418 0.6397 Baa -0.0169 -2.273 -0.811 -0.758 0.8251 0.2383 0.5123 2 C(13) Bbb -0.0080 -1.078 -0.385 -0.360 -0.0005 0.9070 -0.4211 Bcc 0.0250 3.351 1.196 1.118 -0.5650 0.3472 0.7485 Baa -0.0039 -2.067 -0.738 -0.690 0.8268 0.0837 0.5562 3 H(1) Bbb -0.0027 -1.454 -0.519 -0.485 -0.4636 -0.4586 0.7581 Bcc 0.0066 3.522 1.257 1.175 -0.3185 0.8847 0.3404 Baa -0.0058 -3.113 -1.111 -1.038 -0.0434 -0.4041 0.9137 4 H(1) Bbb -0.0051 -2.725 -0.972 -0.909 0.5886 0.7286 0.3502 Bcc 0.0109 5.838 2.083 1.947 0.8073 -0.5530 -0.2062 Baa -0.0082 -1.097 -0.392 -0.366 0.5135 -0.1291 0.8483 5 C(13) Bbb -0.0066 -0.879 -0.314 -0.293 0.8580 0.0831 -0.5068 Bcc 0.0147 1.976 0.705 0.659 -0.0051 0.9881 0.1534 Baa -0.0156 -2.100 -0.749 -0.700 -0.5224 -0.0528 0.8511 6 C(13) Bbb -0.0058 -0.783 -0.280 -0.261 -0.3722 0.9121 -0.1719 Bcc 0.0215 2.883 1.029 0.962 0.7672 0.4066 0.4961 Baa -0.0037 -1.967 -0.702 -0.656 -0.3720 -0.2576 0.8918 7 H(1) Bbb -0.0027 -1.464 -0.522 -0.488 0.8976 -0.3445 0.2750 Bcc 0.0064 3.431 1.224 1.145 0.2364 0.9027 0.3594 Baa -0.0087 -4.640 -1.655 -1.548 0.8660 -0.3312 -0.3748 8 H(1) Bbb -0.0062 -3.327 -1.187 -1.110 0.0877 -0.6373 0.7657 Bcc 0.0149 7.967 2.843 2.658 0.4924 0.6959 0.5228 Baa -0.0037 -0.491 -0.175 -0.164 0.1395 -0.1121 0.9838 9 C(13) Bbb -0.0032 -0.435 -0.155 -0.145 -0.6620 0.7283 0.1769 Bcc 0.0069 0.927 0.331 0.309 0.7364 0.6760 -0.0274 Baa -0.0025 -1.326 -0.473 -0.442 0.0944 0.2414 0.9658 10 H(1) Bbb -0.0023 -1.224 -0.437 -0.408 0.8076 -0.5859 0.0675 Bcc 0.0048 2.550 0.910 0.851 0.5822 0.7736 -0.2503 Baa -0.0023 -0.307 -0.110 -0.103 -0.4742 0.3952 0.7867 11 C(13) Bbb -0.0018 -0.239 -0.085 -0.080 -0.2790 0.7800 -0.5601 Bcc 0.0041 0.547 0.195 0.182 0.8350 0.4851 0.2597 Baa -0.0011 -0.603 -0.215 -0.201 0.2752 -0.4882 0.8282 12 H(1) Bbb -0.0011 -0.563 -0.201 -0.188 0.7125 -0.4748 -0.5167 Bcc 0.0022 1.166 0.416 0.389 0.6455 0.7322 0.2172 Baa -0.0016 -0.858 -0.306 -0.286 -0.5507 0.5183 0.6543 13 H(1) Bbb -0.0015 -0.788 -0.281 -0.263 -0.1311 0.7204 -0.6811 Bcc 0.0031 1.647 0.588 0.549 0.8243 0.4609 0.3288 Baa -0.0011 -0.581 -0.207 -0.194 -0.4688 0.7575 -0.4544 14 H(1) Bbb -0.0010 -0.533 -0.190 -0.178 -0.2258 0.3946 0.8907 Bcc 0.0021 1.115 0.398 0.372 0.8539 0.5202 -0.0139 Baa -0.0058 -0.784 -0.280 -0.261 0.0465 0.3732 0.9266 15 C(13) Bbb -0.0043 -0.581 -0.207 -0.194 0.9887 0.1152 -0.0960 Bcc 0.0102 1.365 0.487 0.455 -0.1426 0.9206 -0.3637 Baa -0.0026 -1.392 -0.497 -0.464 0.1316 0.2756 0.9522 16 H(1) Bbb -0.0023 -1.226 -0.437 -0.409 0.9889 0.0310 -0.1456 Bcc 0.0049 2.618 0.934 0.873 -0.0697 0.9608 -0.2684 Baa -0.0051 -2.717 -0.970 -0.906 0.0025 0.6379 0.7701 17 H(1) Bbb -0.0047 -2.511 -0.896 -0.838 0.9927 -0.0944 0.0750 Bcc 0.0098 5.228 1.865 1.744 0.1206 0.7643 -0.6335 Baa -0.0045 -2.419 -0.863 -0.807 0.3987 0.6437 0.6532 18 H(1) Bbb -0.0043 -2.303 -0.822 -0.768 0.8224 0.0643 -0.5653 Bcc 0.0089 4.722 1.685 1.575 -0.4059 0.7625 -0.5038 Baa -0.9412 68.106 24.302 22.718 0.2132 -0.3864 0.8974 19 O(17) Bbb -0.8491 61.444 21.925 20.495 0.0249 0.9203 0.3904 Bcc 1.7904 -129.549 -46.226 -43.213 0.9767 0.0609 -0.2058 Baa -1.4315 103.581 36.960 34.551 0.1947 -0.6913 0.6958 20 O(17) Bbb -1.3811 99.932 35.658 33.334 0.0866 0.7187 0.6899 Bcc 2.8125 -203.513 -72.618 -67.885 0.9770 0.0741 -0.1998 Baa -0.0268 1.940 0.692 0.647 0.3449 -0.6572 0.6702 21 O(17) Bbb -0.0235 1.698 0.606 0.566 -0.1380 0.6707 0.7288 Bcc 0.0503 -3.638 -1.298 -1.213 0.9284 0.3438 -0.1406 Baa -0.0373 2.700 0.964 0.901 0.0163 0.7258 0.6877 22 O(17) Bbb -0.0353 2.556 0.912 0.852 0.1565 -0.6812 0.7152 Bcc 0.0726 -5.256 -1.875 -1.753 0.9875 0.0959 -0.1247 Baa -0.0194 -10.344 -3.691 -3.450 0.1275 0.3078 0.9429 23 H(1) Bbb -0.0151 -8.049 -2.872 -2.685 -0.0575 0.9513 -0.3028 Bcc 0.0345 18.393 6.563 6.135 0.9902 0.0156 -0.1390 --------------------------------------------------------------------------------- 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 --- -9.6352 -4.0992 -0.0010 -0.0007 -0.0001 1.3386 Low frequencies --- 49.9582 120.8587 137.1681 Diagonal vibrational polarizability: 15.9889078 18.2719919 12.3512079 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 -- 49.9495 120.8497 137.1666 Red. masses -- 4.9256 5.4667 5.5493 Frc consts -- 0.0072 0.0470 0.0615 IR Inten -- 0.4962 2.5739 1.4449 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.18 -0.02 -0.05 -0.06 -0.06 0.15 -0.18 -0.01 2 6 -0.04 0.08 -0.09 -0.06 -0.02 -0.03 0.05 -0.21 0.00 3 1 -0.05 0.12 -0.22 -0.10 -0.04 0.02 -0.12 -0.23 -0.01 4 1 -0.01 0.03 -0.12 -0.04 -0.03 -0.06 0.11 -0.37 -0.01 5 6 0.02 -0.03 -0.01 -0.03 0.05 -0.02 0.07 -0.01 -0.01 6 6 -0.01 -0.01 0.05 -0.06 0.15 -0.01 0.04 0.14 -0.01 7 1 -0.05 -0.03 0.08 -0.06 0.22 -0.17 -0.01 0.20 -0.13 8 1 -0.02 -0.04 0.02 -0.10 0.27 0.10 0.06 0.24 0.07 9 6 0.00 0.06 0.07 -0.03 -0.03 0.02 0.04 0.07 -0.02 10 1 0.04 0.19 0.18 0.09 0.00 0.02 0.08 0.07 -0.02 11 6 0.01 -0.10 0.15 0.00 -0.21 0.07 0.09 -0.02 -0.04 12 1 0.03 -0.16 0.31 0.14 -0.18 0.06 0.14 -0.04 0.03 13 1 -0.02 -0.24 0.04 -0.14 -0.23 0.07 0.09 -0.08 -0.09 14 1 0.01 -0.02 0.16 0.03 -0.34 0.10 0.06 -0.02 -0.07 15 6 0.12 -0.14 -0.09 -0.09 0.01 -0.03 -0.03 0.00 0.02 16 1 0.13 -0.12 -0.19 -0.29 0.02 -0.02 -0.20 0.00 0.06 17 1 0.16 -0.23 -0.02 0.01 0.14 0.01 0.01 0.14 0.01 18 1 0.13 -0.15 -0.13 -0.02 -0.17 -0.10 0.00 -0.14 0.00 19 8 0.02 -0.07 0.12 0.05 0.04 0.02 0.32 0.01 -0.05 20 8 -0.05 0.01 0.21 0.42 0.10 -0.02 -0.17 0.00 0.07 21 8 -0.04 0.16 -0.11 -0.17 -0.05 0.01 -0.05 0.04 0.01 22 8 -0.02 0.03 -0.27 -0.07 -0.04 -0.02 -0.30 0.01 0.05 23 1 -0.02 0.02 -0.30 -0.11 0.05 0.20 -0.32 0.02 -0.17 4 5 6 A A A Frequencies -- 171.2887 195.4307 220.3928 Red. masses -- 2.7885 3.5784 1.1505 Frc consts -- 0.0482 0.0805 0.0329 IR Inten -- 0.2443 3.0179 0.3217 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.00 -0.06 -0.11 -0.05 -0.05 -0.11 -0.12 -0.09 2 6 -0.07 -0.01 -0.08 -0.10 -0.09 -0.07 -0.03 -0.01 -0.03 3 1 -0.10 0.00 -0.10 -0.25 -0.09 -0.11 0.04 -0.03 0.09 4 1 -0.02 -0.01 -0.19 -0.02 -0.20 -0.15 -0.04 0.12 -0.10 5 6 0.03 -0.01 0.04 -0.02 0.02 0.01 -0.01 0.01 0.00 6 6 0.00 -0.05 0.13 -0.04 0.03 0.04 -0.01 0.01 0.01 7 1 -0.02 -0.09 0.20 -0.01 0.05 0.01 0.00 0.02 -0.02 8 1 0.02 -0.12 0.07 -0.07 0.04 0.06 -0.03 0.02 0.02 9 6 -0.07 0.01 0.04 -0.05 -0.04 0.01 -0.01 -0.02 0.00 10 1 -0.18 0.00 0.05 -0.04 -0.05 0.01 -0.02 -0.03 0.00 11 6 0.03 0.07 -0.15 0.00 -0.08 -0.05 0.01 -0.01 -0.03 12 1 0.03 0.05 -0.10 0.20 0.06 -0.35 -0.18 -0.21 0.40 13 1 0.23 0.06 -0.20 -0.16 0.12 0.15 0.31 -0.31 -0.34 14 1 -0.08 0.16 -0.31 0.02 -0.45 -0.03 -0.09 0.48 -0.16 15 6 0.20 0.02 0.03 0.00 0.09 0.04 -0.02 0.02 0.00 16 1 0.50 0.01 0.01 0.02 0.08 0.10 -0.20 0.02 0.05 17 1 0.11 -0.19 0.02 -0.01 0.12 0.02 0.07 0.16 0.04 18 1 0.14 0.29 0.06 -0.01 0.14 0.03 0.04 -0.12 -0.07 19 8 0.02 -0.01 0.01 0.13 0.04 -0.01 0.01 0.01 0.00 20 8 0.08 -0.04 -0.03 -0.13 0.07 0.08 -0.02 0.03 0.03 21 8 -0.14 0.00 0.03 -0.10 -0.05 0.00 0.01 -0.02 0.01 22 8 -0.08 0.01 0.02 0.27 0.01 -0.04 0.05 -0.02 0.00 23 1 -0.08 0.01 0.09 0.36 -0.12 0.12 0.06 -0.03 0.02 7 8 9 A A A Frequencies -- 223.6353 242.1924 255.4646 Red. masses -- 1.0804 3.2659 1.2013 Frc consts -- 0.0318 0.1129 0.0462 IR Inten -- 0.5419 4.0903 0.7980 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 -0.34 -0.20 0.18 0.27 0.16 -0.05 -0.31 -0.14 2 6 0.00 0.01 -0.01 0.06 0.05 0.04 0.03 -0.04 0.03 3 1 0.28 -0.06 0.35 -0.05 0.10 -0.19 0.23 -0.10 0.32 4 1 -0.07 0.42 -0.15 0.07 -0.16 0.17 -0.04 0.26 -0.03 5 6 0.01 0.00 0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 6 6 0.01 0.00 0.02 0.01 0.05 0.02 -0.01 0.04 -0.04 7 1 0.01 -0.01 0.03 -0.05 0.05 0.02 -0.02 0.07 -0.10 8 1 0.01 -0.01 0.01 0.02 0.07 0.04 0.00 0.10 0.01 9 6 0.00 0.01 0.01 0.01 0.07 0.03 -0.01 0.01 -0.02 10 1 0.00 0.02 0.02 0.04 0.11 0.07 0.03 0.02 -0.02 11 6 0.02 0.01 -0.02 0.12 -0.14 -0.03 -0.02 -0.05 0.03 12 1 0.11 0.10 -0.19 0.26 -0.19 0.15 -0.02 -0.09 0.12 13 1 -0.06 0.13 0.10 0.17 -0.29 -0.17 -0.04 -0.13 -0.04 14 1 0.03 -0.18 -0.01 0.05 -0.12 -0.14 0.00 0.01 0.05 15 6 0.03 -0.02 -0.01 -0.01 -0.10 -0.04 0.00 -0.01 -0.02 16 1 -0.27 -0.01 0.04 -0.19 -0.08 -0.11 0.44 -0.02 -0.13 17 1 0.20 0.18 0.09 0.06 -0.05 0.01 -0.22 -0.34 -0.13 18 1 0.14 -0.26 -0.16 0.04 -0.29 -0.08 -0.14 0.33 0.17 19 8 -0.01 -0.01 0.01 -0.07 -0.01 -0.02 0.01 -0.01 -0.01 20 8 -0.02 -0.02 0.00 -0.07 -0.11 -0.13 -0.01 0.00 0.01 21 8 -0.02 0.02 0.00 -0.14 0.05 0.03 -0.02 0.00 -0.01 22 8 -0.01 0.02 0.00 0.08 0.16 0.09 0.02 0.05 0.03 23 1 -0.01 0.01 0.01 0.11 0.12 0.27 0.03 0.03 0.06 10 11 12 A A A Frequencies -- 301.2403 324.6587 341.8660 Red. masses -- 3.9891 2.8717 2.2732 Frc consts -- 0.2133 0.1783 0.1565 IR Inten -- 2.4942 1.9053 14.9681 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.14 0.11 -0.24 -0.07 -0.06 -0.14 0.14 0.00 2 6 0.12 0.12 0.10 -0.13 0.00 -0.03 -0.01 0.13 -0.03 3 1 0.27 0.14 0.08 -0.14 -0.01 0.03 0.16 0.16 -0.07 4 1 0.03 0.20 0.23 -0.08 0.06 -0.16 -0.06 0.29 -0.04 5 6 0.04 0.04 0.02 -0.05 0.03 0.04 -0.01 0.00 0.00 6 6 -0.02 0.08 0.06 -0.01 0.08 0.06 0.00 -0.13 0.04 7 1 -0.01 0.12 -0.02 -0.02 0.14 -0.04 0.06 -0.26 0.30 8 1 -0.07 0.13 0.12 -0.07 0.16 0.15 -0.02 -0.36 -0.16 9 6 -0.07 -0.04 0.06 0.07 0.01 0.11 -0.04 -0.01 0.01 10 1 -0.09 -0.10 0.01 0.04 -0.02 0.08 -0.10 0.02 0.04 11 6 -0.13 0.13 0.05 0.18 0.04 -0.04 -0.01 -0.06 -0.03 12 1 -0.32 0.11 0.03 0.31 0.10 -0.13 0.08 -0.06 -0.02 13 1 -0.03 0.18 0.07 0.28 0.11 0.00 -0.02 -0.08 -0.04 14 1 -0.10 0.28 0.08 0.07 -0.08 -0.19 -0.03 -0.12 -0.06 15 6 0.01 -0.11 -0.07 -0.13 -0.09 -0.02 -0.13 -0.02 0.00 16 1 -0.04 -0.07 -0.25 0.06 -0.07 -0.23 -0.09 -0.01 -0.04 17 1 0.01 -0.22 -0.03 -0.30 -0.34 -0.10 -0.25 -0.05 -0.10 18 1 0.01 -0.23 -0.03 -0.23 -0.01 0.18 -0.20 -0.02 0.17 19 8 0.17 0.06 -0.04 -0.03 0.04 0.01 0.16 0.01 -0.03 20 8 -0.04 -0.05 -0.10 -0.01 -0.02 -0.06 0.03 0.01 0.00 21 8 -0.15 -0.06 0.06 0.11 0.04 0.07 0.02 0.02 -0.01 22 8 0.06 -0.15 -0.11 0.01 -0.11 -0.07 -0.03 0.07 0.07 23 1 0.07 -0.15 0.05 -0.05 -0.02 -0.11 0.10 -0.21 -0.36 13 14 15 A A A Frequencies -- 361.9983 386.6389 423.1792 Red. masses -- 2.9521 2.3353 1.3706 Frc consts -- 0.2279 0.2057 0.1446 IR Inten -- 1.1862 22.0446 64.1432 Atom AN X Y Z X Y Z X Y Z 1 1 -0.34 0.19 0.05 0.03 -0.09 0.07 0.12 0.03 0.01 2 6 -0.12 0.12 -0.04 -0.07 -0.06 0.11 0.05 0.00 0.01 3 1 -0.04 0.17 -0.16 -0.21 -0.09 0.16 0.10 0.01 -0.01 4 1 -0.08 0.20 -0.16 -0.04 -0.17 0.11 0.00 0.01 0.10 5 6 -0.01 -0.03 0.10 -0.05 0.07 0.08 -0.01 -0.03 -0.05 6 6 0.01 0.13 -0.04 -0.02 0.01 0.02 -0.05 0.05 -0.01 7 1 0.02 0.27 -0.33 0.07 0.01 0.03 -0.12 0.11 -0.15 8 1 0.09 0.37 0.17 0.01 -0.01 0.00 -0.07 0.14 0.07 9 6 0.00 -0.01 -0.10 -0.05 -0.02 -0.05 -0.02 0.01 0.05 10 1 0.05 -0.02 -0.12 -0.05 -0.02 -0.04 0.00 -0.01 0.03 11 6 -0.07 -0.03 0.01 -0.06 -0.06 -0.04 0.03 0.01 -0.02 12 1 -0.11 -0.06 0.04 -0.02 -0.06 -0.01 0.08 0.02 -0.03 13 1 -0.17 -0.07 -0.01 -0.10 -0.09 -0.06 0.08 0.02 -0.01 14 1 0.00 -0.01 0.11 -0.05 -0.09 -0.03 -0.02 -0.02 -0.09 15 6 0.04 0.02 0.14 0.11 -0.10 -0.04 0.01 0.06 -0.01 16 1 0.05 0.00 0.24 0.06 -0.06 -0.27 0.03 0.03 0.11 17 1 0.06 0.09 0.14 0.26 -0.27 0.16 0.03 0.13 -0.02 18 1 0.05 0.09 0.08 0.20 -0.23 -0.20 0.02 0.13 -0.06 19 8 0.07 -0.03 0.06 0.00 0.12 0.01 -0.04 -0.06 -0.01 20 8 0.00 -0.19 -0.06 0.00 0.06 -0.05 0.02 -0.02 0.02 21 8 0.07 -0.02 -0.06 0.09 0.00 -0.04 -0.03 0.02 0.04 22 8 0.00 0.02 0.01 -0.01 0.04 0.05 0.01 -0.01 0.02 23 1 0.02 -0.03 -0.11 0.14 -0.28 -0.49 0.23 -0.51 -0.69 16 17 18 A A A Frequencies -- 464.0677 546.8440 563.1603 Red. masses -- 2.2350 2.9274 3.4696 Frc consts -- 0.2836 0.5158 0.6483 IR Inten -- 35.8615 7.0062 3.7821 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.11 -0.11 0.12 -0.09 -0.03 0.18 -0.13 -0.20 2 6 -0.01 -0.04 -0.09 -0.06 0.00 0.06 0.16 -0.04 -0.13 3 1 -0.17 -0.07 -0.04 -0.20 -0.06 0.22 -0.02 -0.09 -0.02 4 1 0.11 -0.10 -0.30 -0.05 -0.11 0.12 0.26 -0.15 -0.25 5 6 0.09 0.05 0.04 -0.08 0.17 -0.02 0.16 0.10 0.00 6 6 0.14 0.01 -0.01 -0.02 0.03 -0.07 0.02 0.05 0.12 7 1 0.16 -0.05 0.13 0.10 -0.19 0.41 0.06 0.09 0.07 8 1 0.20 -0.10 -0.12 -0.02 -0.35 -0.40 -0.03 0.07 0.14 9 6 0.09 0.01 -0.06 0.02 0.08 -0.04 -0.14 0.01 0.03 10 1 0.13 0.00 -0.07 0.11 0.02 -0.10 -0.28 -0.03 0.01 11 6 0.01 0.06 0.08 0.03 0.01 0.01 -0.17 -0.08 -0.09 12 1 -0.20 0.03 0.08 0.08 -0.01 0.07 0.02 -0.09 -0.02 13 1 -0.06 0.07 0.10 -0.03 -0.05 -0.04 -0.24 -0.17 -0.15 14 1 0.14 0.20 0.25 0.04 -0.01 0.02 -0.21 -0.22 -0.14 15 6 -0.05 -0.04 0.02 -0.01 0.13 -0.14 -0.03 0.04 -0.04 16 1 -0.08 -0.01 -0.08 0.03 0.14 -0.16 -0.14 0.06 -0.11 17 1 -0.15 -0.07 -0.06 0.08 0.10 -0.04 -0.19 0.09 -0.21 18 1 -0.10 -0.12 0.19 0.03 0.17 -0.26 -0.10 -0.11 0.21 19 8 -0.07 0.05 0.05 0.06 -0.04 0.12 -0.07 0.03 0.10 20 8 0.00 0.00 -0.02 0.01 -0.19 0.01 -0.01 -0.08 -0.01 21 8 -0.13 -0.05 -0.02 -0.01 -0.01 0.04 0.11 0.05 0.04 22 8 0.00 0.02 0.03 0.01 -0.06 -0.01 0.01 -0.03 -0.01 23 1 0.18 -0.36 -0.36 -0.01 -0.02 0.04 -0.06 0.08 0.00 19 20 21 A A A Frequencies -- 608.5951 767.0233 832.1939 Red. masses -- 2.9003 4.8157 2.7151 Frc consts -- 0.6329 1.6693 1.1079 IR Inten -- 0.2009 3.5970 1.4115 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.05 0.04 -0.13 0.05 0.12 0.07 -0.08 -0.12 2 6 -0.01 0.00 -0.01 -0.10 0.03 0.10 0.07 0.04 -0.04 3 1 0.09 0.04 -0.09 -0.16 0.03 0.11 -0.18 -0.02 0.08 4 1 -0.02 0.09 -0.05 -0.09 0.03 0.08 0.19 -0.08 -0.21 5 6 0.01 -0.08 0.02 0.03 0.12 0.05 0.00 0.19 0.04 6 6 0.02 0.05 -0.08 0.16 0.08 0.23 -0.07 0.05 -0.15 7 1 -0.11 -0.13 0.25 0.22 0.13 0.15 0.08 -0.05 0.09 8 1 0.29 -0.17 -0.32 0.23 0.12 0.26 -0.21 -0.14 -0.29 9 6 -0.04 0.23 -0.09 0.02 0.03 -0.04 0.00 -0.07 0.05 10 1 0.04 0.06 -0.25 -0.15 -0.02 -0.05 0.21 -0.02 0.06 11 6 -0.04 -0.01 -0.04 -0.04 -0.01 -0.04 -0.03 -0.04 0.01 12 1 0.26 -0.06 0.19 -0.09 -0.05 0.06 -0.09 0.02 -0.17 13 1 -0.32 -0.26 -0.19 -0.27 -0.09 -0.05 0.28 0.12 0.08 14 1 0.00 -0.21 0.02 0.10 -0.01 0.17 -0.18 0.04 -0.21 15 6 0.03 -0.08 0.10 -0.01 0.09 -0.07 0.02 -0.05 0.18 16 1 0.05 -0.09 0.15 -0.12 0.16 -0.41 0.02 0.01 -0.12 17 1 0.05 -0.06 0.12 -0.06 -0.06 -0.08 0.08 -0.29 0.32 18 1 0.04 -0.05 0.06 -0.01 -0.13 0.03 0.06 -0.20 0.16 19 8 -0.02 0.00 -0.05 -0.04 -0.29 -0.24 0.00 -0.12 -0.08 20 8 0.00 0.07 -0.01 0.01 0.05 0.06 0.00 0.01 0.02 21 8 0.00 0.04 0.15 0.02 -0.01 -0.02 0.00 0.03 0.04 22 8 0.03 -0.14 -0.01 0.00 -0.01 0.01 -0.01 0.03 -0.02 23 1 0.00 -0.08 -0.01 0.00 -0.01 -0.03 0.00 0.02 -0.01 22 23 24 A A A Frequencies -- 843.0465 899.8685 948.4528 Red. masses -- 3.8801 1.9004 2.0580 Frc consts -- 1.6248 0.9067 1.0907 IR Inten -- 5.1365 5.8925 6.1083 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 -0.01 0.13 0.07 0.06 0.02 0.21 -0.03 -0.12 2 6 -0.09 0.01 0.10 -0.01 -0.04 -0.03 0.03 0.01 -0.06 3 1 -0.22 0.01 0.07 0.22 0.01 -0.11 0.05 -0.02 0.02 4 1 0.00 -0.02 -0.08 -0.13 0.07 0.15 -0.01 -0.04 0.06 5 6 0.06 -0.04 0.01 -0.05 -0.05 -0.03 -0.06 0.04 0.00 6 6 0.19 -0.15 -0.18 0.04 0.15 0.08 -0.05 -0.07 0.04 7 1 0.23 0.03 -0.52 0.10 -0.02 0.44 -0.01 0.02 -0.13 8 1 0.23 0.16 0.08 0.07 -0.16 -0.18 -0.18 0.04 0.16 9 6 0.04 -0.10 0.05 0.08 -0.07 0.01 0.03 -0.07 -0.08 10 1 0.06 -0.09 0.05 0.25 -0.07 -0.03 -0.22 -0.27 -0.21 11 6 -0.11 -0.06 -0.05 -0.05 -0.09 -0.07 0.08 0.04 -0.06 12 1 -0.16 -0.03 -0.16 -0.45 -0.06 -0.26 -0.03 -0.08 0.19 13 1 0.05 0.02 -0.02 0.05 0.13 0.10 -0.40 -0.13 -0.09 14 1 -0.21 -0.04 -0.19 0.00 0.16 0.01 0.40 0.02 0.40 15 6 0.00 0.05 -0.08 -0.03 -0.04 -0.01 -0.01 0.00 0.05 16 1 -0.05 0.06 -0.11 0.10 -0.10 0.23 0.01 0.02 -0.07 17 1 -0.05 0.08 -0.15 0.06 0.07 0.04 0.05 -0.12 0.15 18 1 -0.02 0.01 -0.01 -0.02 0.18 -0.16 0.03 -0.04 -0.05 19 8 0.02 0.02 0.01 -0.02 0.01 0.01 0.01 0.00 0.01 20 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 21 8 -0.04 0.14 0.22 0.02 0.02 0.07 0.00 -0.01 0.14 22 8 -0.01 0.04 -0.06 -0.01 0.05 -0.04 -0.02 0.08 -0.08 23 1 -0.01 0.03 -0.05 -0.01 0.05 -0.03 0.01 0.02 -0.06 25 26 27 A A A Frequencies -- 954.5748 992.2068 996.2485 Red. masses -- 1.4298 3.0443 1.6827 Frc consts -- 0.7676 1.7658 0.9840 IR Inten -- 0.7782 4.4503 0.8319 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 -0.13 -0.19 -0.39 0.06 0.23 0.28 -0.01 -0.14 2 6 -0.08 0.09 0.02 -0.01 -0.03 0.09 -0.02 0.01 -0.07 3 1 -0.30 -0.04 0.38 -0.01 0.03 -0.12 0.07 -0.02 0.06 4 1 -0.09 -0.16 0.20 0.08 0.08 -0.17 -0.12 -0.04 0.18 5 6 0.05 0.02 -0.07 0.11 -0.05 0.02 -0.07 0.03 -0.02 6 6 -0.02 0.01 0.00 -0.07 0.08 -0.02 0.14 0.01 0.00 7 1 -0.06 -0.01 0.02 -0.16 -0.06 0.24 0.44 0.07 -0.05 8 1 -0.07 -0.02 -0.01 0.01 -0.10 -0.20 0.20 0.04 0.02 9 6 0.01 0.00 0.00 -0.06 -0.02 0.00 -0.06 -0.02 0.03 10 1 -0.02 -0.02 -0.01 0.08 -0.23 -0.20 -0.10 -0.06 0.01 11 6 0.00 0.00 -0.01 0.01 0.04 0.07 -0.04 0.06 0.07 12 1 -0.04 -0.01 0.00 0.29 0.06 0.10 0.41 0.08 0.16 13 1 -0.04 0.00 0.00 0.17 -0.02 -0.01 0.11 -0.09 -0.09 14 1 0.04 0.02 0.04 -0.13 -0.09 -0.14 -0.24 -0.18 -0.21 15 6 0.08 -0.09 0.01 0.06 0.03 -0.05 -0.05 -0.05 0.02 16 1 -0.07 -0.15 0.38 -0.10 0.04 -0.07 0.11 -0.09 0.21 17 1 -0.15 0.27 -0.32 -0.13 0.13 -0.27 0.10 0.00 0.14 18 1 -0.08 -0.01 0.36 -0.02 -0.10 0.20 0.00 0.17 -0.20 19 8 0.01 -0.01 -0.01 -0.02 0.00 -0.01 0.00 -0.01 0.00 20 8 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.06 -0.20 0.08 0.01 -0.06 0.01 22 8 0.00 0.00 0.00 -0.05 0.16 -0.13 -0.01 0.04 -0.03 23 1 0.00 0.00 0.00 0.06 -0.02 -0.01 0.02 -0.02 0.01 28 29 30 A A A Frequencies -- 1029.5156 1077.4259 1123.5464 Red. masses -- 1.2849 1.9798 2.3814 Frc consts -- 0.8024 1.3541 1.7712 IR Inten -- 0.8327 4.0189 9.4361 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 0.10 -0.03 0.20 -0.14 -0.21 -0.10 0.09 0.13 2 6 -0.07 -0.05 -0.07 0.02 0.09 -0.03 -0.05 -0.05 0.02 3 1 0.34 -0.01 -0.07 -0.24 -0.02 0.23 0.13 0.01 -0.11 4 1 -0.34 0.09 0.39 0.11 -0.16 -0.04 -0.15 0.11 0.11 5 6 -0.01 0.00 0.00 -0.04 -0.05 0.01 0.05 0.05 -0.09 6 6 -0.01 -0.01 -0.01 0.00 -0.08 0.06 0.03 0.00 -0.04 7 1 0.00 0.00 -0.03 -0.43 -0.04 -0.11 -0.04 -0.01 -0.02 8 1 0.15 0.02 -0.01 0.25 0.13 0.20 -0.51 -0.06 0.00 9 6 0.00 0.01 -0.02 0.08 0.15 0.02 0.18 0.04 0.18 10 1 0.11 0.02 -0.03 0.30 0.19 0.02 0.01 0.10 0.26 11 6 -0.01 -0.01 0.02 -0.06 -0.05 -0.01 -0.10 0.06 -0.11 12 1 0.00 0.02 -0.06 -0.16 0.00 -0.18 0.05 -0.03 0.15 13 1 0.12 0.04 0.04 0.09 0.07 0.05 -0.46 -0.23 -0.27 14 1 -0.08 0.01 -0.08 -0.15 0.05 -0.14 -0.04 -0.19 -0.01 15 6 0.07 0.07 0.04 -0.05 0.03 0.01 0.00 -0.01 0.05 16 1 -0.17 0.14 -0.33 0.03 0.06 -0.15 0.03 0.00 -0.01 17 1 -0.14 -0.12 -0.09 0.06 -0.14 0.17 0.03 -0.08 0.10 18 1 0.02 -0.31 0.35 0.02 0.00 -0.15 0.01 -0.06 0.04 19 8 0.00 0.01 0.02 0.01 0.01 0.00 -0.01 0.01 0.02 20 8 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 21 8 0.00 0.00 0.01 0.02 -0.12 0.03 -0.01 -0.07 -0.04 22 8 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.01 0.03 -0.01 23 1 0.00 0.00 0.00 0.04 -0.05 0.01 0.03 -0.05 0.01 31 32 33 A A A Frequencies -- 1165.9604 1178.6488 1231.5735 Red. masses -- 2.0910 2.2383 2.4009 Frc consts -- 1.6749 1.8320 2.1456 IR Inten -- 13.3916 28.9170 13.4307 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.03 -0.03 -0.08 0.15 0.16 -0.05 0.10 0.10 2 6 0.03 0.01 -0.01 0.02 -0.09 -0.01 -0.08 -0.02 0.02 3 1 -0.03 0.00 0.01 0.28 0.01 -0.26 0.02 -0.01 0.07 4 1 0.07 -0.03 -0.06 -0.05 0.17 -0.03 -0.22 0.08 0.23 5 6 -0.03 -0.01 0.06 -0.05 0.19 0.08 0.24 0.06 -0.12 6 6 -0.08 -0.02 0.09 -0.04 -0.11 0.02 0.01 -0.03 0.06 7 1 -0.14 -0.03 0.09 0.14 0.05 -0.23 -0.26 0.00 -0.08 8 1 -0.05 0.01 0.11 -0.17 0.09 0.21 -0.38 -0.05 0.10 9 6 0.17 -0.10 -0.10 0.03 0.12 -0.06 -0.02 0.01 -0.14 10 1 0.51 -0.22 -0.27 0.12 0.25 0.03 -0.05 -0.04 -0.19 11 6 -0.10 0.08 0.04 0.00 -0.04 0.01 0.00 -0.03 0.07 12 1 0.36 0.09 0.11 -0.09 0.01 -0.15 0.08 0.05 -0.10 13 1 0.05 -0.19 -0.22 0.11 0.07 0.08 0.26 0.06 0.09 14 1 -0.29 -0.26 -0.24 -0.06 0.09 -0.06 -0.11 0.05 -0.10 15 6 0.01 0.00 -0.03 0.03 -0.09 -0.06 -0.10 -0.01 0.05 16 1 -0.03 -0.01 0.02 -0.02 -0.16 0.38 0.26 -0.03 0.01 17 1 -0.03 0.08 -0.09 0.00 0.28 -0.20 0.18 -0.11 0.34 18 1 -0.03 0.03 0.04 -0.10 0.20 0.11 0.05 0.05 -0.32 19 8 0.00 -0.01 0.00 0.01 -0.05 0.02 -0.01 0.01 0.01 20 8 0.00 0.01 0.00 -0.01 0.03 -0.03 0.00 -0.01 0.00 21 8 -0.04 0.08 -0.01 0.00 -0.04 0.04 0.00 0.02 0.02 22 8 0.01 -0.02 0.02 0.00 0.00 -0.02 0.00 -0.01 0.00 23 1 -0.03 0.04 -0.03 0.01 -0.03 -0.02 -0.02 0.02 -0.04 34 35 36 A A A Frequencies -- 1267.4155 1299.6420 1321.7670 Red. masses -- 2.5932 3.7534 2.0194 Frc consts -- 2.4543 3.7352 2.0787 IR Inten -- 1.7381 7.9384 16.8755 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 -0.09 0.04 0.12 0.10 0.04 0.20 0.00 -0.12 2 6 0.05 0.01 0.06 -0.03 -0.04 -0.02 -0.03 0.04 -0.06 3 1 -0.15 0.03 -0.10 0.18 0.00 -0.05 0.14 -0.02 0.20 4 1 0.16 0.00 -0.18 -0.09 0.08 0.04 -0.03 -0.20 0.11 5 6 -0.12 -0.04 -0.16 0.06 0.12 0.09 0.10 -0.11 0.21 6 6 0.02 0.00 0.08 -0.02 -0.03 -0.04 -0.06 0.02 -0.05 7 1 0.55 0.12 -0.04 -0.51 -0.09 -0.01 0.45 0.04 0.03 8 1 -0.43 -0.07 0.09 0.48 0.09 -0.03 -0.53 -0.08 -0.05 9 6 0.03 0.06 -0.09 -0.04 -0.04 0.07 0.03 0.03 -0.04 10 1 -0.06 0.16 0.00 0.20 -0.13 -0.04 -0.09 0.27 0.20 11 6 -0.02 -0.03 0.04 0.02 0.02 -0.03 0.00 0.00 0.00 12 1 0.04 0.05 -0.11 -0.04 -0.04 0.10 0.01 0.02 -0.04 13 1 0.14 0.03 0.04 -0.10 -0.01 -0.03 -0.02 -0.01 -0.01 14 1 -0.10 0.07 -0.08 0.09 -0.06 0.07 -0.01 0.04 -0.01 15 6 0.06 0.01 0.04 -0.03 -0.06 -0.04 -0.03 0.01 -0.03 16 1 -0.11 0.02 0.02 0.10 -0.11 0.19 0.03 0.04 -0.18 17 1 -0.09 -0.15 -0.04 0.12 0.14 0.04 -0.03 0.14 -0.10 18 1 0.02 -0.19 0.22 -0.07 0.15 -0.03 0.02 0.14 -0.21 19 8 -0.03 0.12 -0.10 -0.05 0.17 -0.21 -0.02 0.02 -0.06 20 8 0.03 -0.11 0.11 0.05 -0.17 0.19 0.01 -0.01 0.03 21 8 -0.01 -0.01 0.03 0.00 0.00 -0.02 0.00 -0.02 0.02 22 8 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 23 1 -0.01 0.02 -0.04 -0.03 0.06 -0.02 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1337.8701 1386.6296 1410.8390 Red. masses -- 1.3161 1.2991 1.2857 Frc consts -- 1.3880 1.4717 1.5078 IR Inten -- 3.0488 7.2349 18.0354 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.00 0.02 -0.02 0.01 0.01 0.37 -0.22 -0.17 2 6 -0.01 0.00 0.01 0.01 0.00 0.00 -0.08 0.01 0.08 3 1 -0.03 0.00 0.03 -0.05 -0.01 -0.01 0.32 0.16 -0.33 4 1 -0.01 -0.01 0.03 -0.02 0.05 0.01 0.18 -0.09 -0.36 5 6 0.06 -0.01 -0.05 -0.02 0.01 -0.01 0.00 0.01 -0.04 6 6 -0.08 -0.03 0.03 0.04 0.03 0.01 0.01 0.00 0.01 7 1 0.48 0.08 -0.07 -0.34 -0.03 0.03 -0.04 0.02 -0.04 8 1 0.19 0.03 0.03 0.04 -0.04 -0.06 0.00 -0.03 -0.01 9 6 -0.08 -0.01 0.02 -0.01 -0.10 -0.09 -0.01 0.00 0.00 10 1 0.72 0.21 0.07 -0.03 0.64 0.56 0.07 -0.02 -0.03 11 6 0.01 0.03 -0.06 -0.03 0.03 -0.02 -0.03 -0.01 -0.02 12 1 0.04 -0.04 0.14 0.19 0.01 0.11 0.13 -0.02 0.07 13 1 -0.10 0.03 -0.02 0.13 0.02 -0.05 0.10 0.09 0.04 14 1 0.15 0.00 0.14 0.10 -0.07 0.15 0.07 0.04 0.11 15 6 -0.03 0.01 0.00 0.01 0.00 0.00 0.01 -0.05 0.07 16 1 0.10 -0.01 0.02 -0.03 0.00 -0.01 -0.02 0.04 -0.33 17 1 0.07 -0.03 0.10 0.01 -0.01 0.01 -0.11 0.25 -0.15 18 1 -0.02 -0.06 0.03 -0.02 0.02 0.05 0.06 0.18 -0.19 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 20 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.00 0.00 0.00 -0.02 0.04 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 1 0.02 -0.03 0.03 -0.04 0.07 -0.07 0.00 0.01 -0.01 40 41 42 A A A Frequencies -- 1412.0565 1417.3598 1431.5815 Red. masses -- 1.5320 1.3024 1.2926 Frc consts -- 1.7998 1.5415 1.5607 IR Inten -- 19.1316 19.6492 9.0585 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.04 -0.03 -0.09 0.07 0.05 0.23 -0.15 -0.13 2 6 -0.04 0.00 0.04 0.02 0.00 -0.03 -0.06 0.02 0.04 3 1 0.10 0.05 -0.09 -0.06 -0.04 0.10 0.30 0.10 -0.16 4 1 0.06 -0.02 -0.14 -0.04 0.01 0.09 0.13 -0.17 -0.20 5 6 0.06 0.01 -0.03 0.00 0.00 0.02 0.00 -0.02 0.04 6 6 -0.15 -0.01 -0.01 0.00 0.00 -0.01 0.06 0.01 -0.01 7 1 0.30 0.01 0.07 0.03 -0.01 0.00 -0.13 -0.06 0.08 8 1 0.57 0.12 -0.02 -0.04 0.01 0.00 -0.27 0.03 0.07 9 6 0.12 0.00 -0.01 0.04 0.03 0.03 -0.04 0.00 0.00 10 1 -0.52 0.08 0.17 -0.08 -0.18 -0.13 0.12 -0.01 -0.04 11 6 -0.03 -0.01 0.02 -0.11 -0.05 -0.07 0.01 0.00 0.00 12 1 0.03 0.05 -0.12 0.52 -0.07 0.21 0.01 -0.01 0.03 13 1 0.07 -0.08 -0.06 0.39 0.35 0.17 -0.01 0.03 0.02 14 1 -0.03 0.00 0.00 0.22 0.22 0.39 0.01 0.01 0.00 15 6 -0.03 0.02 -0.02 0.00 0.01 -0.02 -0.01 0.07 -0.09 16 1 0.13 -0.03 0.19 -0.01 -0.01 0.08 0.06 -0.05 0.46 17 1 0.08 -0.11 0.12 0.01 -0.06 0.02 0.13 -0.34 0.20 18 1 -0.01 -0.16 0.04 -0.01 -0.03 0.02 -0.07 -0.30 0.25 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 -0.01 -0.01 0.01 0.00 0.00 -0.01 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 23 1 0.00 0.00 -0.02 0.01 -0.01 0.01 0.00 0.01 -0.01 43 44 45 A A A Frequencies -- 1449.1866 1469.1827 1486.8410 Red. masses -- 1.1073 1.0811 1.0622 Frc consts -- 1.3701 1.3749 1.3835 IR Inten -- 54.7138 3.8461 1.6237 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.01 0.00 -0.03 -0.12 -0.07 0.05 -0.23 -0.15 2 6 0.00 0.00 0.00 0.02 0.00 0.01 0.03 0.00 0.01 3 1 0.01 0.00 0.00 -0.13 0.03 -0.15 -0.27 0.05 -0.30 4 1 0.01 0.00 -0.02 -0.07 0.09 0.10 -0.12 0.23 0.13 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.04 6 6 0.00 0.01 0.02 0.01 -0.02 -0.07 0.00 0.01 0.02 7 1 -0.05 0.04 -0.08 0.05 -0.29 0.54 -0.02 0.09 -0.18 8 1 0.00 -0.08 -0.06 -0.09 0.49 0.41 -0.03 -0.17 -0.14 9 6 0.01 -0.01 -0.02 -0.02 0.00 -0.01 0.01 0.01 0.00 10 1 -0.03 0.04 0.03 0.04 0.03 0.01 -0.04 -0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 12 1 0.00 0.01 -0.03 0.03 0.04 -0.08 -0.05 -0.07 0.15 13 1 0.04 -0.03 -0.03 0.03 -0.06 -0.05 -0.02 0.12 0.10 14 1 0.01 -0.02 0.02 0.04 0.04 0.06 -0.05 -0.07 -0.08 15 6 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.04 0.01 -0.01 16 1 -0.03 0.00 0.02 0.15 0.00 -0.07 0.50 -0.02 -0.04 17 1 0.01 -0.02 0.01 -0.03 0.13 -0.06 0.05 0.31 -0.04 18 1 -0.01 0.02 0.01 0.04 -0.09 -0.04 0.03 -0.38 0.07 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.03 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.05 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.36 -0.69 0.59 0.05 -0.10 0.07 0.00 0.00 0.01 46 47 48 A A A Frequencies -- 1491.8815 1498.0429 1501.0126 Red. masses -- 1.0490 1.0462 1.0630 Frc consts -- 1.3756 1.3833 1.4110 IR Inten -- 8.7431 2.2493 5.1749 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.06 0.04 0.43 0.30 0.14 -0.13 0.29 0.20 2 6 -0.01 0.00 0.00 -0.01 -0.04 0.00 -0.02 0.00 -0.03 3 1 0.03 -0.01 0.06 -0.24 -0.09 0.12 0.34 -0.08 0.39 4 1 0.02 -0.02 -0.04 -0.01 0.45 -0.32 0.17 -0.31 -0.15 5 6 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.05 0.01 -0.02 6 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 7 1 0.06 -0.05 0.12 0.01 0.00 0.00 -0.05 -0.01 0.02 8 1 -0.01 0.11 0.09 -0.04 -0.01 0.00 0.01 0.02 0.02 9 6 0.02 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.08 0.02 -0.01 0.06 0.02 0.01 0.00 0.01 0.00 11 6 0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.32 -0.25 0.52 0.03 0.02 -0.04 -0.03 0.01 -0.02 13 1 0.14 0.34 0.23 -0.04 -0.03 -0.02 0.06 -0.03 -0.04 14 1 -0.09 -0.48 -0.16 0.01 0.06 0.01 0.02 -0.05 0.04 15 6 0.01 0.00 0.01 0.00 0.03 0.02 -0.02 0.00 0.02 16 1 -0.10 0.00 0.05 0.03 -0.02 0.18 0.44 -0.02 -0.06 17 1 -0.07 -0.10 -0.03 -0.27 -0.17 -0.19 -0.05 0.28 -0.12 18 1 0.03 0.04 -0.08 0.15 -0.17 -0.28 0.07 -0.35 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 23 1 0.02 -0.03 0.02 0.00 0.01 0.00 0.01 -0.01 0.01 49 50 51 A A A Frequencies -- 1509.9783 1524.2843 3059.6339 Red. masses -- 1.0552 1.0540 1.0383 Frc consts -- 1.4175 1.4429 5.7266 IR Inten -- 3.0310 12.4769 9.4256 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.06 -0.04 0.28 0.23 0.11 0.02 -0.08 0.12 2 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.00 -0.01 3 1 -0.05 0.01 -0.06 -0.12 -0.06 0.14 -0.01 0.16 0.04 4 1 -0.03 0.04 0.04 0.03 0.24 -0.26 -0.13 -0.05 -0.07 5 6 0.00 0.00 0.01 -0.01 -0.04 -0.01 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.02 7 1 0.03 0.04 -0.08 0.04 -0.02 0.06 0.02 -0.19 -0.09 8 1 -0.05 -0.06 -0.04 -0.07 0.04 0.04 -0.02 0.10 -0.11 9 6 -0.02 0.03 0.02 0.00 0.01 0.00 0.00 0.01 -0.01 10 1 0.02 -0.06 -0.07 -0.04 -0.03 -0.03 0.01 -0.08 0.09 11 6 -0.03 0.04 0.01 0.00 0.00 0.00 -0.03 -0.02 -0.02 12 1 -0.29 0.07 -0.20 -0.04 -0.01 0.02 -0.09 0.57 0.23 13 1 0.53 -0.24 -0.33 0.05 0.02 0.00 0.07 -0.30 0.34 14 1 0.23 -0.45 0.35 0.00 -0.05 0.01 0.40 0.00 -0.30 15 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.00 0.00 0.00 16 1 -0.01 0.00 0.03 0.01 0.03 -0.27 0.00 0.04 0.01 17 1 -0.02 -0.03 -0.01 0.41 0.25 0.30 0.03 -0.01 -0.03 18 1 0.01 -0.01 -0.02 -0.23 0.16 0.44 -0.03 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 23 1 -0.02 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3059.9345 3062.9775 3070.4183 Red. masses -- 1.0354 1.0379 1.0593 Frc consts -- 5.7120 5.7372 5.8841 IR Inten -- 9.2602 9.7494 18.2754 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.26 0.38 0.03 -0.10 0.15 0.02 -0.06 0.09 2 6 0.04 -0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 3 1 -0.04 0.51 0.14 -0.02 0.19 0.05 -0.01 0.10 0.03 4 1 -0.45 -0.16 -0.23 -0.17 -0.06 -0.09 -0.12 -0.04 -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 0.00 0.00 0.01 0.00 -0.03 -0.06 7 1 0.01 -0.05 -0.02 0.02 -0.14 -0.06 -0.08 0.69 0.32 8 1 0.00 0.02 -0.02 -0.02 0.09 -0.09 0.07 -0.36 0.39 9 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 -0.01 0.05 -0.05 0.02 -0.10 0.11 0.00 0.01 -0.01 11 6 0.01 0.01 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 12 1 0.02 -0.15 -0.06 0.02 -0.14 -0.06 -0.02 0.10 0.04 13 1 -0.02 0.08 -0.09 -0.02 0.09 -0.10 0.02 -0.07 0.08 14 1 -0.11 0.00 0.08 -0.10 0.00 0.08 0.10 0.00 -0.07 15 6 0.00 0.01 -0.02 0.01 -0.03 0.03 0.00 -0.01 0.01 16 1 -0.02 -0.25 -0.05 0.04 0.53 0.11 0.01 0.11 0.02 17 1 -0.14 0.05 0.14 0.31 -0.12 -0.31 0.08 -0.03 -0.08 18 1 0.22 0.05 0.08 -0.47 -0.10 -0.18 -0.11 -0.02 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 23 1 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 -- 3072.6154 3116.4297 3136.4645 Red. masses -- 1.0827 1.0999 1.1014 Frc consts -- 6.0226 6.2938 6.3838 IR Inten -- 14.6177 3.7776 17.8579 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 -0.01 -0.01 0.03 -0.05 0.00 -0.01 0.02 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 0.00 -0.01 0.00 -0.01 0.06 0.02 0.01 -0.07 -0.02 4 1 0.00 0.00 0.00 0.02 0.01 0.01 -0.05 -0.02 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 -0.01 0.08 -0.03 0.00 -0.01 0.00 7 1 -0.01 0.14 0.07 0.06 -0.48 -0.24 -0.01 0.07 0.03 8 1 -0.02 0.06 -0.07 0.11 -0.53 0.60 -0.01 0.04 -0.05 9 6 -0.01 0.05 -0.06 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 0.13 -0.62 0.71 0.02 -0.10 0.11 -0.01 0.04 -0.05 11 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.05 -0.07 -0.03 12 1 0.00 -0.02 -0.01 -0.01 0.07 0.03 -0.09 0.67 0.27 13 1 -0.02 0.09 -0.11 -0.01 0.07 -0.08 -0.05 0.22 -0.29 14 1 -0.01 0.00 0.01 -0.03 0.00 0.02 -0.44 -0.02 0.32 15 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.13 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 17 1 -0.04 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 0.03 0.05 0.03 0.00 0.01 -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 8 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 23 1 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 -- 3137.7635 3142.4363 3149.5837 Red. masses -- 1.1030 1.1022 1.1032 Frc consts -- 6.3983 6.4130 6.4475 IR Inten -- 0.7587 28.4025 4.9115 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 -0.02 -0.02 0.03 -0.07 0.12 -0.42 0.63 2 6 -0.03 -0.05 -0.03 -0.03 -0.06 -0.02 -0.04 0.05 -0.06 3 1 -0.05 0.48 0.13 -0.05 0.51 0.14 0.02 -0.26 -0.08 4 1 0.41 0.14 0.21 0.39 0.13 0.20 0.33 0.13 0.16 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.03 0.01 -0.01 0.06 0.03 0.00 -0.02 -0.01 8 1 0.00 0.01 -0.01 -0.01 0.03 -0.04 0.01 -0.02 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 12 1 -0.01 0.04 0.02 -0.01 0.04 0.02 0.00 0.01 0.01 13 1 0.00 0.01 -0.02 0.00 0.01 -0.01 -0.04 0.15 -0.17 14 1 -0.03 0.00 0.02 -0.03 0.00 0.02 0.16 0.00 -0.11 15 6 0.04 0.05 0.02 -0.04 -0.05 -0.02 0.02 -0.02 -0.01 16 1 -0.03 -0.48 -0.09 0.03 0.47 0.09 0.01 0.14 0.03 17 1 0.02 0.01 -0.01 0.00 -0.01 -0.01 -0.18 0.06 0.18 18 1 -0.47 -0.09 -0.18 0.46 0.09 0.18 -0.06 -0.02 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3150.4382 3151.3030 3729.0280 Red. masses -- 1.1031 1.1027 1.0687 Frc consts -- 6.4507 6.4517 8.7560 IR Inten -- 13.8093 17.7441 57.2812 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.19 0.28 -0.01 0.03 -0.05 0.00 0.00 0.00 2 6 -0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.13 -0.04 0.00 0.03 0.01 0.00 0.00 0.00 4 1 0.15 0.06 0.07 -0.03 -0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.03 0.04 0.00 -0.02 0.02 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 0.01 -0.04 0.05 0.02 -0.07 0.08 0.00 0.00 0.00 11 6 0.02 0.03 -0.06 0.02 0.03 -0.04 0.00 0.00 0.00 12 1 0.01 -0.05 -0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 13 1 0.09 -0.37 0.43 0.07 -0.28 0.33 0.00 0.00 0.00 14 1 -0.39 0.01 0.28 -0.29 0.00 0.21 0.00 0.00 0.00 15 6 -0.04 0.02 0.02 0.06 -0.03 -0.03 0.00 0.00 0.00 16 1 -0.02 -0.17 -0.03 0.03 0.28 0.05 0.00 0.00 0.00 17 1 0.29 -0.10 -0.30 -0.47 0.17 0.48 0.00 0.00 0.00 18 1 0.18 0.04 0.08 -0.26 -0.06 -0.11 0.00 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 8 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 0.06 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.88 -0.48 0.05 ------------------- - 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 965.022631753.710882124.62327 X 0.99993 -0.00310 0.01156 Y 0.00316 0.99998 -0.00538 Z -0.01155 0.00542 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08975 0.04939 0.04077 Rotational constants (GHZ): 1.87015 1.02910 0.84944 Zero-point vibrational energy 509809.6 (Joules/Mol) 121.84741 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.87 173.88 197.35 246.45 281.18 (Kelvin) 317.10 321.76 348.46 367.56 433.42 467.11 491.87 520.83 556.29 608.86 667.69 786.79 810.26 875.63 1103.57 1197.34 1212.95 1294.71 1364.61 1373.42 1427.56 1433.38 1481.24 1550.17 1616.53 1677.55 1695.81 1771.96 1823.53 1869.89 1901.73 1924.89 1995.05 2029.88 2031.63 2039.26 2059.72 2085.05 2113.82 2139.23 2146.48 2155.35 2159.62 2172.52 2193.10 4402.13 4402.56 4406.94 4417.64 4420.80 4483.84 4512.67 4514.54 4521.26 4531.54 4532.77 4534.02 5365.23 Zero-point correction= 0.194176 (Hartree/Particle) Thermal correction to Energy= 0.206027 Thermal correction to Enthalpy= 0.206971 Thermal correction to Gibbs Free Energy= 0.156794 Sum of electronic and zero-point Energies= -536.993659 Sum of electronic and thermal Energies= -536.981808 Sum of electronic and thermal Enthalpies= -536.980864 Sum of electronic and thermal Free Energies= -537.031041 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.284 43.888 105.607 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.665 Vibrational 127.506 37.926 33.656 Vibration 1 0.595 1.978 4.819 Vibration 2 0.609 1.932 3.087 Vibration 3 0.614 1.916 2.843 Vibration 4 0.626 1.878 2.421 Vibration 5 0.636 1.846 2.176 Vibration 6 0.647 1.810 1.956 Vibration 7 0.649 1.805 1.929 Vibration 8 0.658 1.776 1.787 Vibration 9 0.666 1.754 1.693 Vibration 10 0.693 1.671 1.410 Vibration 11 0.709 1.626 1.287 Vibration 12 0.721 1.592 1.203 Vibration 13 0.736 1.551 1.114 Vibration 14 0.755 1.499 1.013 Vibration 15 0.785 1.420 0.881 Vibration 16 0.822 1.330 0.754 Vibration 17 0.902 1.147 0.551 Vibration 18 0.919 1.111 0.518 Vibration 19 0.967 1.014 0.435 Q Log10(Q) Ln(Q) Total Bot 0.758601D-72 -72.119987 -166.062406 Total V=0 0.156559D+18 17.194677 39.592206 Vib (Bot) 0.781012D-86 -86.107342 -198.269482 Vib (Bot) 1 0.413866D+01 0.616860 1.420373 Vib (Bot) 2 0.169067D+01 0.228059 0.525126 Vib (Bot) 3 0.148352D+01 0.171294 0.394419 Vib (Bot) 4 0.117603D+01 0.070419 0.162146 Vib (Bot) 5 0.102205D+01 0.009472 0.021811 Vib (Bot) 6 0.897358D+00 -0.047034 -0.108301 Vib (Bot) 7 0.883136D+00 -0.053973 -0.124277 Vib (Bot) 8 0.808796D+00 -0.092161 -0.212208 Vib (Bot) 9 0.761992D+00 -0.118050 -0.271820 Vib (Bot) 10 0.630871D+00 -0.200059 -0.460653 Vib (Bot) 11 0.577395D+00 -0.238527 -0.549228 Vib (Bot) 12 0.542510D+00 -0.265592 -0.611549 Vib (Bot) 13 0.505655D+00 -0.296146 -0.681900 Vib (Bot) 14 0.465452D+00 -0.332125 -0.764747 Vib (Bot) 15 0.413919D+00 -0.383085 -0.882085 Vib (Bot) 16 0.365280D+00 -0.437374 -1.007091 Vib (Bot) 17 0.287847D+00 -0.540838 -1.245325 Vib (Bot) 18 0.275133D+00 -0.560458 -1.290502 Vib (Bot) 19 0.243180D+00 -0.614072 -1.413953 Vib (V=0) 0.161184D+04 3.207321 7.385130 Vib (V=0) 1 0.466876D+01 0.669201 1.540893 Vib (V=0) 2 0.226306D+01 0.354696 0.816717 Vib (V=0) 3 0.206551D+01 0.315028 0.725380 Vib (V=0) 4 0.177791D+01 0.249910 0.575438 Vib (V=0) 5 0.163780D+01 0.214261 0.493353 Vib (V=0) 6 0.152725D+01 0.183911 0.423471 Vib (V=0) 7 0.151485D+01 0.180371 0.415319 Vib (V=0) 8 0.145087D+01 0.161628 0.372162 Vib (V=0) 9 0.141139D+01 0.149647 0.344575 Vib (V=0) 10 0.130498D+01 0.115605 0.266190 Vib (V=0) 11 0.126380D+01 0.101677 0.234120 Vib (V=0) 12 0.123778D+01 0.092643 0.213318 Vib (V=0) 13 0.121112D+01 0.083186 0.191543 Vib (V=0) 14 0.118311D+01 0.073027 0.168150 Vib (V=0) 15 0.114910D+01 0.060357 0.138978 Vib (V=0) 16 0.111922D+01 0.048914 0.112629 Vib (V=0) 17 0.107694D+01 0.032190 0.074121 Vib (V=0) 18 0.107070D+01 0.029668 0.068312 Vib (V=0) 19 0.105600D+01 0.023664 0.054489 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.678790D+06 5.831735 13.428066 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000329 0.000000441 -0.000000989 2 6 -0.000002562 0.000000585 0.000000722 3 1 -0.000001248 -0.000000566 -0.000001324 4 1 0.000000769 -0.000000984 -0.000001175 5 6 0.000003865 0.000001899 -0.000000442 6 6 -0.000002116 -0.000000068 0.000001793 7 1 -0.000001564 0.000000555 -0.000000996 8 1 -0.000000098 0.000001182 -0.000000832 9 6 0.000001942 -0.000000155 -0.000001718 10 1 -0.000000361 0.000000010 0.000000324 11 6 -0.000000561 0.000001576 0.000002229 12 1 -0.000001249 0.000001233 -0.000000651 13 1 -0.000000313 0.000002254 0.000000449 14 1 -0.000000516 0.000000977 0.000001293 15 6 0.000000326 -0.000001293 -0.000000289 16 1 0.000000030 -0.000001413 -0.000001811 17 1 0.000001205 -0.000001468 -0.000000155 18 1 0.000000888 -0.000001260 -0.000001019 19 8 -0.000000465 -0.000001462 -0.000003025 20 8 0.000001832 -0.000002475 0.000003010 21 8 -0.000000305 -0.000001747 0.000002595 22 8 -0.000000859 0.000000916 0.000000248 23 1 0.000001691 0.000001264 0.000001761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003865 RMS 0.000001411 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003489 RMS 0.000000915 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 --- 0.00216 0.00221 0.00292 0.00445 0.00467 Eigenvalues --- 0.00876 0.01897 0.02431 0.03496 0.03774 Eigenvalues --- 0.04100 0.04402 0.04464 0.04498 0.04513 Eigenvalues --- 0.04532 0.04621 0.05419 0.05512 0.06440 Eigenvalues --- 0.07204 0.07588 0.07824 0.11063 0.12313 Eigenvalues --- 0.12415 0.12651 0.13094 0.13651 0.14155 Eigenvalues --- 0.14547 0.14769 0.15238 0.17996 0.18578 Eigenvalues --- 0.19123 0.20086 0.20890 0.23807 0.24143 Eigenvalues --- 0.27222 0.28994 0.29368 0.31125 0.31739 Eigenvalues --- 0.32657 0.33683 0.34090 0.34156 0.34216 Eigenvalues --- 0.34330 0.34354 0.34471 0.34512 0.34839 Eigenvalues --- 0.34972 0.35005 0.35247 0.36092 0.38242 Eigenvalues --- 0.45461 0.50046 0.53738 Angle between quadratic step and forces= 75.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R2 2.05897 0.00000 0.00000 0.00000 0.00000 2.05898 R3 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R4 2.87304 0.00000 0.00000 -0.00001 -0.00001 2.87303 R5 2.88824 0.00000 0.00000 0.00001 0.00001 2.88825 R6 2.86757 0.00000 0.00000 0.00000 0.00000 2.86757 R7 2.80430 0.00000 0.00000 -0.00002 -0.00002 2.80428 R8 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R9 2.06105 0.00000 0.00000 0.00000 0.00000 2.06106 R10 2.88385 0.00000 0.00000 -0.00001 -0.00001 2.88384 R11 2.06462 0.00000 0.00000 0.00000 0.00000 2.06462 R12 2.87128 0.00000 0.00000 0.00000 0.00000 2.87128 R13 2.68985 0.00000 0.00000 0.00000 0.00000 2.68985 R14 2.06033 0.00000 0.00000 0.00000 0.00000 2.06033 R15 2.05694 0.00000 0.00000 0.00000 0.00000 2.05695 R16 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R17 2.05934 0.00000 0.00000 0.00000 0.00000 2.05934 R18 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R19 2.05803 0.00000 0.00000 0.00000 0.00000 2.05803 R20 2.44937 0.00000 0.00000 0.00000 0.00000 2.44936 R21 2.68701 0.00000 0.00000 0.00001 0.00001 2.68702 R22 1.82895 0.00000 0.00000 0.00000 0.00000 1.82895 A1 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A2 1.90058 0.00000 0.00000 0.00000 0.00000 1.90058 A3 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A4 1.89347 0.00000 0.00000 0.00000 0.00000 1.89347 A5 1.91233 0.00000 0.00000 -0.00001 -0.00001 1.91232 A6 1.92870 0.00000 0.00000 0.00001 0.00001 1.92871 A7 1.92970 0.00000 0.00000 -0.00001 -0.00001 1.92969 A8 1.95472 0.00000 0.00000 0.00000 0.00000 1.95472 A9 1.87136 0.00000 0.00000 0.00001 0.00001 1.87137 A10 1.99114 0.00000 0.00000 0.00001 0.00001 1.99115 A11 1.91771 0.00000 0.00000 -0.00001 -0.00001 1.91770 A12 1.79057 0.00000 0.00000 0.00000 0.00000 1.79057 A13 1.86440 0.00000 0.00000 0.00001 0.00001 1.86440 A14 1.89244 0.00000 0.00000 -0.00001 -0.00001 1.89243 A15 2.05167 0.00000 0.00000 0.00001 0.00001 2.05168 A16 1.85639 0.00000 0.00000 -0.00001 -0.00001 1.85639 A17 1.87968 0.00000 0.00000 -0.00001 -0.00001 1.87967 A18 1.90952 0.00000 0.00000 0.00000 0.00000 1.90952 A19 1.91613 0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.94879 0.00000 0.00000 0.00000 0.00000 1.94880 A21 1.97052 0.00000 0.00000 0.00001 0.00001 1.97053 A22 1.90112 0.00000 0.00000 0.00000 0.00000 1.90112 A23 1.76297 0.00000 0.00000 0.00000 0.00000 1.76296 A24 1.95447 0.00000 0.00000 -0.00002 -0.00002 1.95446 A25 1.92379 0.00000 0.00000 0.00001 0.00001 1.92380 A26 1.93265 0.00000 0.00000 -0.00001 -0.00001 1.93264 A27 1.92041 0.00000 0.00000 0.00000 0.00000 1.92041 A28 1.89552 0.00000 0.00000 0.00000 0.00000 1.89551 A29 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A30 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A31 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A32 1.93935 0.00000 0.00000 0.00001 0.00001 1.93936 A33 1.92870 0.00000 0.00000 -0.00001 -0.00001 1.92870 A34 1.89880 0.00000 0.00000 0.00000 0.00000 1.89881 A35 1.89160 0.00000 0.00000 0.00000 0.00000 1.89160 A36 1.89166 0.00000 0.00000 0.00000 0.00000 1.89166 A37 1.98298 0.00000 0.00000 0.00000 0.00000 1.98298 A38 1.90724 0.00000 0.00000 0.00000 0.00000 1.90724 A39 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 D1 0.93488 0.00000 0.00000 0.00002 0.00002 0.93491 D2 -3.10671 0.00000 0.00000 0.00003 0.00003 -3.10668 D3 -1.15543 0.00000 0.00000 0.00003 0.00003 -1.15539 D4 -1.15667 0.00000 0.00000 0.00003 0.00003 -1.15665 D5 1.08492 0.00000 0.00000 0.00003 0.00003 1.08495 D6 3.03620 0.00000 0.00000 0.00004 0.00004 3.03624 D7 3.04102 0.00000 0.00000 0.00003 0.00003 3.04106 D8 -1.00056 0.00000 0.00000 0.00003 0.00003 -1.00053 D9 0.95072 0.00000 0.00000 0.00004 0.00004 0.95076 D10 0.91777 0.00000 0.00000 0.00001 0.00001 0.91778 D11 -1.07656 0.00000 0.00000 0.00002 0.00002 -1.07653 D12 3.03068 0.00000 0.00000 0.00002 0.00002 3.03069 D13 -1.30390 0.00000 0.00000 0.00002 0.00002 -1.30389 D14 2.98496 0.00000 0.00000 0.00003 0.00003 2.98499 D15 0.80900 0.00000 0.00000 0.00002 0.00002 0.80903 D16 2.97997 0.00000 0.00000 0.00002 0.00002 2.97999 D17 0.98564 0.00000 0.00000 0.00003 0.00003 0.98567 D18 -1.19031 0.00000 0.00000 0.00002 0.00002 -1.19029 D19 -1.23504 0.00000 0.00000 0.00005 0.00005 -1.23499 D20 2.94907 0.00000 0.00000 0.00005 0.00005 2.94912 D21 0.84841 0.00000 0.00000 0.00005 0.00005 0.84846 D22 0.97366 0.00000 0.00000 0.00005 0.00005 0.97371 D23 -1.12542 0.00000 0.00000 0.00004 0.00004 -1.12538 D24 3.05711 0.00000 0.00000 0.00004 0.00004 3.05716 D25 3.04676 0.00000 0.00000 0.00004 0.00004 3.04680 D26 0.94768 0.00000 0.00000 0.00003 0.00003 0.94771 D27 -1.15298 0.00000 0.00000 0.00004 0.00004 -1.15294 D28 1.12626 0.00000 0.00000 -0.00005 -0.00005 1.12621 D29 -0.97169 0.00000 0.00000 -0.00005 -0.00005 -0.97174 D30 -3.09565 0.00000 0.00000 -0.00005 -0.00005 -3.09570 D31 -0.96656 0.00000 0.00000 -0.00001 -0.00001 -0.96657 D32 -3.07688 0.00000 0.00000 -0.00002 -0.00002 -3.07690 D33 0.98575 0.00000 0.00000 -0.00001 -0.00001 0.98574 D34 1.13839 0.00000 0.00000 0.00000 0.00000 1.13839 D35 -0.97193 0.00000 0.00000 -0.00001 -0.00001 -0.97194 D36 3.09070 0.00000 0.00000 0.00000 0.00000 3.09071 D37 -3.13397 0.00000 0.00000 -0.00001 -0.00001 -3.13398 D38 1.03889 0.00000 0.00000 -0.00002 -0.00002 1.03887 D39 -1.18166 0.00000 0.00000 -0.00001 -0.00001 -1.18167 D40 1.07230 0.00000 0.00000 -0.00005 -0.00005 1.07225 D41 -1.02557 0.00000 0.00000 -0.00004 -0.00004 -1.02562 D42 -3.12036 0.00000 0.00000 -0.00004 -0.00004 -3.12040 D43 -1.04675 0.00000 0.00000 -0.00005 -0.00005 -1.04681 D44 3.13856 0.00000 0.00000 -0.00005 -0.00005 3.13851 D45 1.04377 0.00000 0.00000 -0.00005 -0.00005 1.04373 D46 -2.98169 0.00000 0.00000 -0.00004 -0.00004 -2.98174 D47 1.20362 0.00000 0.00000 -0.00004 -0.00004 1.20358 D48 -0.89117 0.00000 0.00000 -0.00003 -0.00003 -0.89120 D49 1.16626 0.00000 0.00000 -0.00001 -0.00001 1.16626 D50 -3.07199 0.00000 0.00000 0.00000 0.00000 -3.07199 D51 -1.05128 0.00000 0.00000 -0.00001 -0.00001 -1.05129 D52 -1.75480 0.00000 0.00000 -0.00004 -0.00004 -1.75484 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000164 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-2.922589D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5203 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5284 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5175 -DE/DX = 0.0 ! ! R7 R(5,19) 1.484 -DE/DX = 0.0 ! ! R8 R(6,7) 1.092 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0907 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5261 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5194 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4234 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0903 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0886 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0898 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0882 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0891 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2961 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4219 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9678 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7124 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.895 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.6197 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4881 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.5685 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5066 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.5634 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.9974 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.2209 -DE/DX = 0.0 ! ! A10 A(6,5,15) 114.0838 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.8767 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.592 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.822 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.4289 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.552 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.3635 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.6978 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.4074 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.7863 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.6576 -DE/DX = 0.0 ! ! A21 A(6,9,21) 112.9023 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.926 -DE/DX = 0.0 ! ! A23 A(10,9,21) 101.0105 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.9831 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.2248 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.7326 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.0314 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.6053 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.6275 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.5645 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.5937 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.1168 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.5065 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7934 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.3809 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.3844 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.6164 -DE/DX = 0.0 ! ! A38 A(9,21,22) 109.2769 -DE/DX = 0.0 ! ! A39 A(21,22,23) 102.0007 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 53.5647 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.0013 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -66.201 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.2726 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 62.1614 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 173.9617 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 174.2379 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -57.3281 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.4721 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 52.5843 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -61.6821 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 173.645 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -74.7082 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 171.0254 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 46.3525 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 170.7396 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 56.4732 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -68.1997 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -70.7625 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 168.9693 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 48.6104 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 55.7866 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -64.4815 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 175.1596 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.5663 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 54.2981 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.0608 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 64.5302 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -55.674 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -177.3676 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -55.3797 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -176.2925 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 56.4794 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 65.2252 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -55.6876 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 177.0842 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -179.5634 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 59.5238 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -67.7043 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 61.4381 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -58.7611 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -178.7837 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -59.9745 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 179.8263 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 59.8037 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -170.8385 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 68.9623 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -51.0603 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) 66.822 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -176.0118 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) -60.2341 -DE/DX = 0.0 ! ! 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00000126,-0.00000176\\\@ JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 5 days 6 hours 35 minutes 22.3 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 13:31:00 2017.